data_17907 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17907 _Entry.Title ; NMR structure of HMG-ACPI domain from CurA module from Lyngbya majuscula ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-09-01 _Entry.Accession_date 2011-09-01 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _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 Alena Busche . E. . 17907 2 Daniel Gottstein . . . 17907 3 Christopher Hein . . . 17907 4 Nina Ripin . . . 17907 5 Irina Pader . . . 17907 6 Liangcai Gu . . . 17907 7 Christopher Walsh . T. . 17907 8 David Sherman . H. . 17907 9 Frank Loehr . . . 17907 10 Peter Guentert . . . 17907 11 Volker Doetsch . . . 17907 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' . 17907 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ACP . 17907 Hydroxymethyl-gluconat-phosphopantheteine . 17907 PKS . 17907 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17907 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 418 17907 '15N chemical shifts' 108 17907 '1H chemical shifts' 710 17907 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2012-04-04 2011-09-01 update BMRB 'update entry citation' 17907 1 . . 2012-02-01 2011-09-01 original author 'original release' 17907 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17906 'CurA module' 17907 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 17907 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22103656 _Citation.Full_citation . _Citation.Title 'Characterization of molecular interactions between ACP and halogenase domains in the Curacin A polyketide synthase.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Biol.' _Citation.Journal_name_full 'ACS chemical biology' _Citation.Journal_volume 7 _Citation.Journal_issue 2 _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 378 _Citation.Page_last 386 _Citation.Year 2012 _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 Alena Busche . . . 17907 1 2 Daniel Gottstein . . . 17907 1 3 Christopher Hein . . . 17907 1 4 Nina Ripin . . . 17907 1 5 Irina Pader . . . 17907 1 6 Peter Tufar . . . 17907 1 7 Eli Eisman . B. . 17907 1 8 Liangcai Gu . . . 17907 1 9 Christopher Walsh . T. . 17907 1 10 David Sherman . H. . 17907 1 11 Frank Lohr . . . 17907 1 12 Peter Guntert . . . 17907 1 13 Volker Dotsch . . . 17907 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17907 _Assembly.ID 1 _Assembly.Name HMG_ACPI _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 HMG_ACPI 1 $HMG_ACPI A . yes native no no . . . 17907 1 2 PNS 2 $PNS B . yes native no no . . . 17907 1 3 MAH 3 $MAH C . yes native no no . . . 17907 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HMG_ACPI _Entity.Sf_category entity _Entity.Sf_framecode HMG_ACPI _Entity.Entry_ID 17907 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HMG_ACPI _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 ; SGLVPRGSHMTPQVNQVNLS EIKQVLKQQLAEALYTEESE IAEDQKFVDLGLDXIVGVEW TTTINQTYNLNLKATKLYDY PTLLELSGYIAQILSSQGT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 99 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'ACPI of CurA polymer' _Entity.Mutation 'Only amino acid 1945- 2034' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11267.605 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 17906 . entity . . . . . 100.00 99 98.99 98.99 1.59e-62 . . . . 17907 1 2 no PDB 2LIU . "Nmr Structure Of Holo-Acpi Domain From Cura Module From Lyngbya Majuscula" . . . . . 100.00 99 98.99 98.99 1.59e-62 . . . . 17907 1 3 no PDB 2LIW . "Nmr Structure Of Hmg-Acpi Domain From Cura Module From Lyngbya Majuscula" . . . . . 100.00 99 98.99 98.99 1.59e-62 . . . . 17907 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 1936 SER . 17907 1 2 1937 GLY . 17907 1 3 1938 LEU . 17907 1 4 1939 VAL . 17907 1 5 1940 PRO . 17907 1 6 1941 ARG . 17907 1 7 1942 GLY . 17907 1 8 1943 SER . 17907 1 9 1944 HIS . 17907 1 10 1945 MET . 17907 1 11 1946 THR . 17907 1 12 1947 PRO . 17907 1 13 1948 GLN . 17907 1 14 1949 VAL . 17907 1 15 1950 ASN . 17907 1 16 1951 GLN . 17907 1 17 1952 VAL . 17907 1 18 1953 ASN . 17907 1 19 1954 LEU . 17907 1 20 1955 SER . 17907 1 21 1956 GLU . 17907 1 22 1957 ILE . 17907 1 23 1958 LYS . 17907 1 24 1959 GLN . 17907 1 25 1960 VAL . 17907 1 26 1961 LEU . 17907 1 27 1962 LYS . 17907 1 28 1963 GLN . 17907 1 29 1964 GLN . 17907 1 30 1965 LEU . 17907 1 31 1966 ALA . 17907 1 32 1967 GLU . 17907 1 33 1968 ALA . 17907 1 34 1969 LEU . 17907 1 35 1970 TYR . 17907 1 36 1971 THR . 17907 1 37 1972 GLU . 17907 1 38 1973 GLU . 17907 1 39 1974 SER . 17907 1 40 1975 GLU . 17907 1 41 1976 ILE . 17907 1 42 1977 ALA . 17907 1 43 1978 GLU . 17907 1 44 1979 ASP . 17907 1 45 1980 GLN . 17907 1 46 1981 LYS . 17907 1 47 1982 PHE . 17907 1 48 1983 VAL . 17907 1 49 1984 ASP . 17907 1 50 1985 LEU . 17907 1 51 1986 GLY . 17907 1 52 1987 LEU . 17907 1 53 1988 ASP . 17907 1 54 1989 SRA . 17907 1 55 1990 ILE . 17907 1 56 1991 VAL . 17907 1 57 1992 GLY . 17907 1 58 1993 VAL . 17907 1 59 1994 GLU . 17907 1 60 1995 TRP . 17907 1 61 1996 THR . 17907 1 62 1997 THR . 17907 1 63 1998 THR . 17907 1 64 1999 ILE . 17907 1 65 2000 ASN . 17907 1 66 2001 GLN . 17907 1 67 2002 THR . 17907 1 68 2003 TYR . 17907 1 69 2004 ASN . 17907 1 70 2005 LEU . 17907 1 71 2006 ASN . 17907 1 72 2007 LEU . 17907 1 73 2008 LYS . 17907 1 74 2009 ALA . 17907 1 75 2010 THR . 17907 1 76 2011 LYS . 17907 1 77 2012 LEU . 17907 1 78 2013 TYR . 17907 1 79 2014 ASP . 17907 1 80 2015 TYR . 17907 1 81 2016 PRO . 17907 1 82 2017 THR . 17907 1 83 2018 LEU . 17907 1 84 2019 LEU . 17907 1 85 2020 GLU . 17907 1 86 2021 LEU . 17907 1 87 2022 SER . 17907 1 88 2023 GLY . 17907 1 89 2024 TYR . 17907 1 90 2025 ILE . 17907 1 91 2026 ALA . 17907 1 92 2027 GLN . 17907 1 93 2028 ILE . 17907 1 94 2029 LEU . 17907 1 95 2030 SER . 17907 1 96 2031 SER . 17907 1 97 2032 GLN . 17907 1 98 2033 GLY . 17907 1 99 2034 THR . 17907 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 17907 1 . GLY 2 2 17907 1 . LEU 3 3 17907 1 . VAL 4 4 17907 1 . PRO 5 5 17907 1 . ARG 6 6 17907 1 . GLY 7 7 17907 1 . SER 8 8 17907 1 . HIS 9 9 17907 1 . MET 10 10 17907 1 . THR 11 11 17907 1 . PRO 12 12 17907 1 . GLN 13 13 17907 1 . VAL 14 14 17907 1 . ASN 15 15 17907 1 . GLN 16 16 17907 1 . VAL 17 17 17907 1 . ASN 18 18 17907 1 . LEU 19 19 17907 1 . SER 20 20 17907 1 . GLU 21 21 17907 1 . ILE 22 22 17907 1 . LYS 23 23 17907 1 . GLN 24 24 17907 1 . VAL 25 25 17907 1 . LEU 26 26 17907 1 . LYS 27 27 17907 1 . GLN 28 28 17907 1 . GLN 29 29 17907 1 . LEU 30 30 17907 1 . ALA 31 31 17907 1 . GLU 32 32 17907 1 . ALA 33 33 17907 1 . LEU 34 34 17907 1 . TYR 35 35 17907 1 . THR 36 36 17907 1 . GLU 37 37 17907 1 . GLU 38 38 17907 1 . SER 39 39 17907 1 . GLU 40 40 17907 1 . ILE 41 41 17907 1 . ALA 42 42 17907 1 . GLU 43 43 17907 1 . ASP 44 44 17907 1 . GLN 45 45 17907 1 . LYS 46 46 17907 1 . PHE 47 47 17907 1 . VAL 48 48 17907 1 . ASP 49 49 17907 1 . LEU 50 50 17907 1 . GLY 51 51 17907 1 . LEU 52 52 17907 1 . ASP 53 53 17907 1 . SRA 54 54 17907 1 . ILE 55 55 17907 1 . VAL 56 56 17907 1 . GLY 57 57 17907 1 . VAL 58 58 17907 1 . GLU 59 59 17907 1 . TRP 60 60 17907 1 . THR 61 61 17907 1 . THR 62 62 17907 1 . THR 63 63 17907 1 . ILE 64 64 17907 1 . ASN 65 65 17907 1 . GLN 66 66 17907 1 . THR 67 67 17907 1 . TYR 68 68 17907 1 . ASN 69 69 17907 1 . LEU 70 70 17907 1 . ASN 71 71 17907 1 . LEU 72 72 17907 1 . LYS 73 73 17907 1 . ALA 74 74 17907 1 . THR 75 75 17907 1 . LYS 76 76 17907 1 . LEU 77 77 17907 1 . TYR 78 78 17907 1 . ASP 79 79 17907 1 . TYR 80 80 17907 1 . PRO 81 81 17907 1 . THR 82 82 17907 1 . LEU 83 83 17907 1 . LEU 84 84 17907 1 . GLU 85 85 17907 1 . LEU 86 86 17907 1 . SER 87 87 17907 1 . GLY 88 88 17907 1 . TYR 89 89 17907 1 . ILE 90 90 17907 1 . ALA 91 91 17907 1 . GLN 92 92 17907 1 . ILE 93 93 17907 1 . LEU 94 94 17907 1 . SER 95 95 17907 1 . SER 96 96 17907 1 . GLN 97 97 17907 1 . GLY 98 98 17907 1 . THR 99 99 17907 1 stop_ save_ save_PNS _Entity.Sf_category entity _Entity.Sf_framecode PNS _Entity.Entry_ID 17907 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name PNS _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID PNS _Entity.Nonpolymer_comp_label $chem_comp_PNS _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PNS . 17907 2 stop_ save_ save_MAH _Entity.Sf_category entity _Entity.Sf_framecode MAH _Entity.Entry_ID 17907 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name MAH _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID MAH _Entity.Nonpolymer_comp_label $chem_comp_MAH _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MAH . 17907 3 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 17907 _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 $HMG_ACPI . 158786 'cellular organism' . 'Lyngbya majuscula' 'Lyngbya majuscula' . . Bacteria . Lyngbya majuscula . . . . . . . . . . . . . . . . . . 'R,S HMG-CoA bought from Sigma Aldrich' . . 17907 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 17907 _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 $HMG_ACPI . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . . . . . . . . . . . pet28a . . . 'Expressed at 15 C for 7-10hrs. media was supplemented with 0.8ml 0.05M Fe II solution. After purification in vitro modified with Cofactor' . . 17907 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SRA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SRA _Chem_comp.Entry_ID 17907 _Chem_comp.ID SRA _Chem_comp.Provenance . _Chem_comp.Name 'ADENOSINE -5'-THIO-MONOPHOSPHATE' _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code SRA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-09-15 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code SRA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID A _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H14 N5 O6 P S' _Chem_comp.Formula_weight 363.287 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1D0T _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Dec 8 16:15:44 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=S)(O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 17907 SRA c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=S)(O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17907 SRA InChI=1S/C10H14N5O6PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(21-10)1-20-22(18,19)23/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,23)/t4-,6-,7-,10-/m1/s1 InChI InChI 1.03 17907 SRA Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=S)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 17907 SRA Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=S)[CH](O)[CH]3O SMILES CACTVS 3.341 17907 SRA S=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O SMILES ACDLabs 10.04 17907 SRA UBCPYVAQZGCDJO-KQYNXXCUSA-N InChIKey InChI 1.03 17907 SRA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17907 SRA 5'-O-thiophosphonoadenosine 'SYSTEMATIC NAME' ACDLabs 10.04 17907 SRA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P . P . . P . . N 0 . . . . no no . . . . -3.082 . -1.866 . 2.917 . 0.770 -0.392 -4.550 1 . 17907 SRA OP1 . OP1 . . O . . N 0 . . . . no no . . . . -2.608 . -1.280 . 4.272 . 1.789 -1.486 -5.148 2 . 17907 SRA S2P . S2P . . S . . N 0 . . . . no no . . . . -4.432 . -0.811 . 1.668 . 1.662 1.227 -4.322 3 . 17907 SRA OP3 . OP3 . . O . . N 0 . . . . no yes . . . . -3.703 . -3.323 . 3.203 . -0.458 -0.189 -5.570 4 . 17907 SRA O5' . O5' . . O . . N 0 . . . . no no . . . . -1.772 . -2.218 . 2.048 . 0.209 -0.901 -3.129 5 . 17907 SRA C5' . C5' . . C . . N 0 . . . . no no . . . . -0.651 . -2.871 . 2.652 . -0.683 0.106 -2.652 6 . 17907 SRA C4' . C4' . . C . . R 0 . . . . no no . . . . 0.306 . -3.435 . 1.603 . -1.254 -0.317 -1.297 7 . 17907 SRA O4' . O4' . . O . . N 0 . . . . no no . . . . -0.372 . -4.294 . 0.680 . -0.194 -0.462 -0.328 8 . 17907 SRA C3' . C3' . . C . . S 0 . . . . no no . . . . 0.904 . -2.328 . 0.746 . -2.164 0.791 -0.724 9 . 17907 SRA O3' . O3' . . O . . N 0 . . . . no no . . . . 2.065 . -1.742 . 1.351 . -3.537 0.500 -0.990 10 . 17907 SRA C2' . C2' . . C . . R 0 . . . . no no . . . . 1.254 . -3.073 . -0.528 . -1.887 0.756 0.797 11 . 17907 SRA C1' . C1' . . C . . R 0 . . . . no no . . . . 0.145 . -4.112 . -0.645 . -0.840 -0.367 0.959 12 . 17907 SRA N9 . N9 . . N . . N 0 . . . . yes no . . . . -0.908 . -3.655 . -1.574 . 0.133 -0.011 1.994 13 . 17907 SRA C8 . C8 . . C . . N 0 . . . . yes no . . . . -2.090 . -3.044 . -1.314 . 1.288 0.689 1.807 14 . 17907 SRA N7 . N7 . . N . . N 0 . . . . yes no . . . . -2.839 . -2.742 . -2.322 . 1.913 0.825 2.941 15 . 17907 SRA C5 . C5 . . C . . N 0 . . . . yes no . . . . -2.069 . -3.205 . -3.393 . 1.199 0.227 3.924 16 . 17907 SRA C6 . C6 . . C . . N 0 . . . . yes no . . . . -2.274 . -3.204 . -4.776 . 1.377 0.049 5.307 17 . 17907 SRA N6 . N6 . . N . . N 0 . . . . no no . . . . -3.367 . -2.704 . -5.351 . 2.491 0.562 5.949 18 . 17907 SRA N1 . N1 . . N . . N 0 . . . . yes no . . . . -1.310 . -3.740 . -5.545 . 0.449 -0.617 5.984 19 . 17907 SRA C2 . C2 . . C . . N 0 . . . . yes no . . . . -0.210 . -4.250 . -4.991 . -0.616 -1.110 5.380 20 . 17907 SRA N3 . N3 . . N . . N 0 . . . . yes no . . . . 0.086 . -4.304 . -3.696 . -0.821 -0.974 4.087 21 . 17907 SRA C4 . C4 . . C . . N 0 . . . . yes no . . . . -0.893 . -3.761 . -2.946 . 0.051 -0.321 3.328 22 . 17907 SRA O2' . O2' . . O . . N 0 . . . . no no . . . . 2.541 . -3.694 . -0.434 . -3.082 0.444 1.516 23 . 17907 SRA HOP1 . HOP1 . . H . . N 0 . . . . no no . . . . -2.003 . -1.752 . 4.831 . 2.100 -1.143 -5.997 24 . 17907 SRA HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . -3.993 . -3.682 . 2.372 . -0.892 -1.049 -5.660 25 . 17907 SRA H5' . H5' . . H . . N 0 . . . . no no . . . . -1.009 . -3.687 . 3.279 . -1.498 0.236 -3.365 26 . 17907 SRA H5'' . H5'' . . H . . N 0 . . . . no no . . . . -0.114 . -2.154 . 3.273 . -0.144 1.047 -2.541 27 . 17907 SRA H4' . H4' . . H . . N 0 . . . . no no . . . . 1.102 . -3.990 . 2.095 . -1.809 -1.250 -1.395 28 . 17907 SRA H3' . H3' . . H . . N 0 . . . . no no . . . . 0.145 . -1.568 . 0.538 . -1.893 1.761 -1.140 29 . 17907 SRA HO3' . HO3' . . H . . N 0 . . . . no yes . . . . 2.438 . -1.051 . 0.816 . -4.055 1.223 -0.611 30 . 17907 SRA H2' . H2' . . H . . N 0 . . . . no no . . . . 1.215 . -2.391 . -1.379 . -1.478 1.709 1.132 31 . 17907 SRA H1' . H1' . . H . . N 0 . . . . no no . . . . 0.565 . -5.052 . -1.004 . -1.330 -1.309 1.208 32 . 17907 SRA H8 . H8 . . H . . N 0 . . . . no no . . . . -2.395 . -2.811 . -0.294 . 1.633 1.074 0.859 33 . 17907 SRA HN61 . HN61 . . H . . N 0 . . . . no no . . . . -3.466 . -2.727 . -6.355 . 2.601 0.437 6.904 34 . 17907 SRA HN62 . HN62 . . H . . N 0 . . . . no no . . . . -4.097 . -2.302 . -4.781 . 3.163 1.044 5.442 35 . 17907 SRA H2 . H2 . . H . . N 0 . . . . no no . . . . 0.530 . -4.666 . -5.675 . -1.345 -1.646 5.969 36 . 17907 SRA HO2' . HO2' . . H . . N 0 . . . . no no . . . . 2.551 . -4.427 . -1.054 . -3.715 1.150 1.326 37 . 17907 SRA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING P OP1 no N 1 . 17907 SRA 2 . DOUB P S2P no N 2 . 17907 SRA 3 . SING P OP3 no N 3 . 17907 SRA 4 . SING P O5' no N 4 . 17907 SRA 5 . SING OP1 HOP1 no N 5 . 17907 SRA 6 . SING OP3 HOP3 no N 6 . 17907 SRA 7 . SING O5' C5' no N 7 . 17907 SRA 8 . SING C5' C4' no N 8 . 17907 SRA 9 . SING C5' H5' no N 9 . 17907 SRA 10 . SING C5' H5'' no N 10 . 17907 SRA 11 . SING C4' O4' no N 11 . 17907 SRA 12 . SING C4' C3' no N 12 . 17907 SRA 13 . SING C4' H4' no N 13 . 17907 SRA 14 . SING O4' C1' no N 14 . 17907 SRA 15 . SING C3' O3' no N 15 . 17907 SRA 16 . SING C3' C2' no N 16 . 17907 SRA 17 . SING C3' H3' no N 17 . 17907 SRA 18 . SING O3' HO3' no N 18 . 17907 SRA 19 . SING C2' C1' no N 19 . 17907 SRA 20 . SING C2' O2' no N 20 . 17907 SRA 21 . SING C2' H2' no N 21 . 17907 SRA 22 . SING C1' N9 no N 22 . 17907 SRA 23 . SING C1' H1' no N 23 . 17907 SRA 24 . SING N9 C8 yes N 24 . 17907 SRA 25 . SING N9 C4 yes N 25 . 17907 SRA 26 . DOUB C8 N7 yes N 26 . 17907 SRA 27 . SING C8 H8 no N 27 . 17907 SRA 28 . SING N7 C5 yes N 28 . 17907 SRA 29 . SING C5 C6 yes N 29 . 17907 SRA 30 . DOUB C5 C4 yes N 30 . 17907 SRA 31 . SING C6 N6 no N 31 . 17907 SRA 32 . DOUB C6 N1 yes N 32 . 17907 SRA 33 . SING N6 HN61 no N 33 . 17907 SRA 34 . SING N6 HN62 no N 34 . 17907 SRA 35 . SING N1 C2 yes N 35 . 17907 SRA 36 . DOUB C2 N3 yes N 36 . 17907 SRA 37 . SING C2 H2 no N 37 . 17907 SRA 38 . SING N3 C4 yes N 38 . 17907 SRA 39 . SING O2' HO2' no N 39 . 17907 SRA stop_ save_ save_chem_comp_PNS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PNS _Chem_comp.Entry_ID 17907 _Chem_comp.ID PNS _Chem_comp.Provenance . _Chem_comp.Name 4'-PHOSPHOPANTETHEINE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code PNS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PNS _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H23 N2 O7 P S' _Chem_comp.Formula_weight 358.348 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Dec 8 16:35:25 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O SMILES 'OpenEye OEToolkits' 1.5.0 17907 PNS CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17907 PNS CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS SMILES_CANONICAL CACTVS 3.341 17907 PNS CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS SMILES CACTVS 3.341 17907 PNS InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1 InChI InChI 1.03 17907 PNS JDMUPRLRUUMCTL-VIFPVBQESA-N InChIKey InChI 1.03 17907 PNS O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O SMILES ACDLabs 10.04 17907 PNS stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17907 PNS N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide 'SYSTEMATIC NAME' ACDLabs 10.04 17907 PNS stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O23 . O23 . . O . . N 0 . . . . no no . . . . 15.870 . 21.360 . 34.987 . 3.289 -0.662 4.804 1 . 17907 PNS P24 . P24 . . P . . N 0 . . . . no no . . . . 15.798 . 22.494 . 33.901 . 2.094 0.159 4.105 2 . 17907 PNS O25 . O25 . . O . . N 0 . . . . no no . . . . 17.124 . 23.240 . 33.748 . 2.606 0.763 2.703 3 . 17907 PNS O26 . O26 . . O . . N 0 . . . . no no . . . . 15.308 . 21.923 . 32.562 . 1.669 1.264 4.993 4 . 17907 PNS O27 . O27 . . O . . N 0 . . . . no no . . . . 14.706 . 23.477 . 34.569 . 0.848 -0.826 3.840 5 . 17907 PNS C28 . C28 . . C . . N 0 . . . . no no . . . . 14.144 . 24.496 . 33.763 . -0.174 -0.042 3.222 6 . 17907 PNS C29 . C29 . . C . . N 0 . . . . no no . . . . 12.623 . 24.578 . 34.014 . -1.393 -0.924 2.942 7 . 17907 PNS C30 . C30 . . C . . N 0 . . . . no no . . . . 11.988 . 23.181 . 33.695 . -0.991 -2.068 2.009 8 . 17907 PNS C31 . C31 . . C . . N 0 . . . . no no . . . . 12.389 . 24.955 . 35.530 . -1.918 -1.500 4.258 9 . 17907 PNS C32 . C32 . . C . . R 0 . . . . no no . . . . 12.097 . 25.714 . 33.043 . -2.487 -0.085 2.280 10 . 17907 PNS O33 . O33 . . O . . N 0 . . . . no no . . . . 12.433 . 25.427 . 31.655 . -2.958 0.898 3.203 11 . 17907 PNS C34 . C34 . . C . . N 0 . . . . no no . . . . 10.554 . 25.930 . 33.179 . -1.927 0.598 1.059 12 . 17907 PNS O35 . O35 . . O . . N 0 . . . . no no . . . . 10.135 . 26.720 . 34.084 . -1.748 1.798 1.065 13 . 17907 PNS N36 . N36 . . N . . N 0 . . . . no no . . . . 9.751 . 25.247 . 32.313 . -1.624 -0.122 -0.037 14 . 17907 PNS C37 . C37 . . C . . N 0 . . . . no no . . . . 8.273 . 25.359 . 32.333 . -1.156 0.552 -1.251 15 . 17907 PNS C38 . C38 . . C . . N 0 . . . . no no . . . . 7.845 . 26.331 . 31.204 . -0.885 -0.487 -2.340 16 . 17907 PNS C39 . C39 . . C . . N 0 . . . . no no . . . . 8.164 . 27.779 . 31.584 . -0.403 0.206 -3.588 17 . 17907 PNS O40 . O40 . . O . . N 0 . . . . no no . . . . 7.379 . 28.487 . 32.525 . -0.287 1.413 -3.604 18 . 17907 PNS N41 . N41 . . N . . N 0 . . . . no no . . . . 9.212 . 28.342 . 31.002 . -0.100 -0.515 -4.686 19 . 17907 PNS C42 . C42 . . C . . N 0 . . . . no no . . . . 9.667 . 29.771 . 31.264 . 0.367 0.159 -5.899 20 . 17907 PNS C43 . C43 . . C . . N 0 . . . . no no . . . . 10.659 . 29.753 . 32.326 . 0.638 -0.880 -6.988 21 . 17907 PNS S44 . S44 . . S . . N 0 . . . . no no . . . . 11.133 . 31.424 . 32.562 . 1.218 -0.045 -8.490 22 . 17907 PNS HOP1 . HOP1 . . H . . N 0 . . . . no no . . . . 15.046 . 20.896 . 35.082 . 4.013 -0.037 4.944 23 . 17907 PNS HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 17.080 . 23.925 . 33.091 . 2.873 0.012 2.156 24 . 17907 PNS H282 . H282 . . H . . N 0 . . . . no no . . . . 14.648 . 25.478 . 33.915 . 0.200 0.367 2.284 25 . 17907 PNS H281 . H281 . . H . . N 0 . . . . no no . . . . 14.384 . 24.358 . 32.683 . -0.459 0.772 3.887 26 . 17907 PNS H303 . H303 . . H . . N 0 . . . . no no . . . . 10.889 . 23.240 . 33.876 . -0.504 -1.660 1.123 27 . 17907 PNS H302 . H302 . . H . . N 0 . . . . no no . . . . 12.232 . 22.824 . 32.667 . -0.304 -2.736 2.527 28 . 17907 PNS H301 . H301 . . H . . N 0 . . . . no no . . . . 12.470 . 22.352 . 34.263 . -1.881 -2.622 1.710 29 . 17907 PNS H313 . H313 . . H . . N 0 . . . . no no . . . . 11.290 . 25.014 . 35.711 . -2.266 -0.688 4.897 30 . 17907 PNS H312 . H312 . . H . . N 0 . . . . no no . . . . 12.902 . 24.255 . 36.230 . -2.744 -2.181 4.053 31 . 17907 PNS H311 . H311 . . H . . N 0 . . . . no no . . . . 12.923 . 25.886 . 35.827 . -1.118 -2.041 4.763 32 . 17907 PNS H32 . H32 . . H . . N 0 . . . . no no . . . . 12.610 . 26.654 . 33.349 . -3.313 -0.732 1.986 33 . 17907 PNS H33 . H33 . . H . . N 0 . . . . no no . . . . 12.117 . 26.108 . 31.072 . -2.198 1.448 3.437 34 . 17907 PNS H36 . H36 . . H . . N 0 . . . . no no . . . . 10.254 . 24.654 . 31.652 . -1.716 -1.087 -0.024 35 . 17907 PNS H372 . H372 . . H . . N 0 . . . . no no . . . . 7.766 . 24.368 . 32.262 . -1.918 1.250 -1.596 36 . 17907 PNS H371 . H371 . . H . . N 0 . . . . no no . . . . 7.878 . 25.659 . 33.331 . -0.237 1.096 -1.032 37 . 17907 PNS H382 . H382 . . H . . N 0 . . . . no no . . . . 8.299 . 26.051 . 30.224 . -0.122 -1.185 -1.994 38 . 17907 PNS H381 . H381 . . H . . N 0 . . . . no no . . . . 6.770 . 26.202 . 30.933 . -1.803 -1.032 -2.559 39 . 17907 PNS H41 . H41 . . H . . N 0 . . . . no no . . . . 9.661 . 27.686 . 30.362 . -0.193 -1.480 -4.672 40 . 17907 PNS H422 . H422 . . H . . N 0 . . . . no no . . . . 10.036 . 30.277 . 30.342 . -0.395 0.857 -6.244 41 . 17907 PNS H421 . H421 . . H . . N 0 . . . . no no . . . . 8.816 . 30.456 . 31.485 . 1.286 0.704 -5.680 42 . 17907 PNS H431 . H431 . . H . . N 0 . . . . no no . . . . 10.306 . 29.252 . 33.258 . 1.401 -1.578 -6.643 43 . 17907 PNS H432 . H432 . . H . . N 0 . . . . no no . . . . 11.516 . 29.069 . 32.124 . -0.280 -1.425 -7.207 44 . 17907 PNS H44 . H44 . . H . . N 0 . . . . no no . . . . 11.781 . 31.412 . 33.256 . 1.392 -1.108 -9.296 45 . 17907 PNS stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O23 P24 no N 1 . 17907 PNS 2 . SING O23 HOP1 no N 2 . 17907 PNS 3 . SING P24 O25 no N 3 . 17907 PNS 4 . DOUB P24 O26 no N 4 . 17907 PNS 5 . SING P24 O27 no N 5 . 17907 PNS 6 . SING O25 HOP2 no N 6 . 17907 PNS 7 . SING O27 C28 no N 7 . 17907 PNS 8 . SING C28 C29 no N 8 . 17907 PNS 9 . SING C28 H282 no N 9 . 17907 PNS 10 . SING C28 H281 no N 10 . 17907 PNS 11 . SING C29 C30 no N 11 . 17907 PNS 12 . SING C29 C31 no N 12 . 17907 PNS 13 . SING C29 C32 no N 13 . 17907 PNS 14 . SING C30 H303 no N 14 . 17907 PNS 15 . SING C30 H302 no N 15 . 17907 PNS 16 . SING C30 H301 no N 16 . 17907 PNS 17 . SING C31 H313 no N 17 . 17907 PNS 18 . SING C31 H312 no N 18 . 17907 PNS 19 . SING C31 H311 no N 19 . 17907 PNS 20 . SING C32 O33 no N 20 . 17907 PNS 21 . SING C32 C34 no N 21 . 17907 PNS 22 . SING C32 H32 no N 22 . 17907 PNS 23 . SING O33 H33 no N 23 . 17907 PNS 24 . DOUB C34 O35 no N 24 . 17907 PNS 25 . SING C34 N36 no N 25 . 17907 PNS 26 . SING N36 C37 no N 26 . 17907 PNS 27 . SING N36 H36 no N 27 . 17907 PNS 28 . SING C37 C38 no N 28 . 17907 PNS 29 . SING C37 H372 no N 29 . 17907 PNS 30 . SING C37 H371 no N 30 . 17907 PNS 31 . SING C38 C39 no N 31 . 17907 PNS 32 . SING C38 H382 no N 32 . 17907 PNS 33 . SING C38 H381 no N 33 . 17907 PNS 34 . DOUB C39 O40 no N 34 . 17907 PNS 35 . SING C39 N41 no N 35 . 17907 PNS 36 . SING N41 C42 no N 36 . 17907 PNS 37 . SING N41 H41 no N 37 . 17907 PNS 38 . SING C42 C43 no N 38 . 17907 PNS 39 . SING C42 H422 no N 39 . 17907 PNS 40 . SING C42 H421 no N 40 . 17907 PNS 41 . SING C43 S44 no N 41 . 17907 PNS 42 . SING C43 H431 no N 42 . 17907 PNS 43 . SING C43 H432 no N 43 . 17907 PNS 44 . SING S44 H44 no N 44 . 17907 PNS stop_ save_ save_chem_comp_MAH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MAH _Chem_comp.Entry_ID 17907 _Chem_comp.ID MAH _Chem_comp.Provenance . _Chem_comp.Name '3-HYDROXY-3-METHYL-GLUTARIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code MAH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-01-12 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MAH _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H10 O5' _Chem_comp.Formula_weight 162.141 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1DQA _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Dec 8 16:37:27 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(CC(=O)O)(CC(=O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 17907 MAH CC(CC(=O)O)(CC(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17907 MAH CC(O)(CC(O)=O)CC(O)=O SMILES CACTVS 3.341 17907 MAH CC(O)(CC(O)=O)CC(O)=O SMILES_CANONICAL CACTVS 3.341 17907 MAH InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) InChI InChI 1.03 17907 MAH NPOAOTPXWNWTSH-UHFFFAOYSA-N InChIKey InChI 1.03 17907 MAH O=C(O)CC(O)(C)CC(=O)O SMILES ACDLabs 10.04 17907 MAH stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '3-hydroxy-3-methyl-pentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17907 MAH '3-hydroxy-3-methylpentanedioic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 17907 MAH stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N 0 . . . . no no . . . . 13.319 . -17.191 . 29.615 . 0.132 0.010 -2.479 1 . 17907 MAH C2 . C2 . . C . . N 0 . . . . no no . . . . 12.963 . -15.715 . 29.524 . 1.001 0.042 -1.249 2 . 17907 MAH C3 . C3 . . C . . N 0 . . . . no no . . . . 12.651 . -15.097 . 28.142 . 0.119 0.010 0.000 3 . 17907 MAH C4 . C4 . . C . . N 0 . . . . no no . . . . 12.305 . -13.600 . 28.368 . 1.001 0.042 1.249 4 . 17907 MAH C5 . C5 . . C . . N 0 . . . . no no . . . . 12.210 . -12.729 . 27.140 . 0.132 0.010 2.479 5 . 17907 MAH C6 . C6 . . C . . N 0 . . . . no no . . . . 13.784 . -15.262 . 27.100 . -0.809 1.226 0.000 6 . 17907 MAH O1 . O1 . . O . . N 0 . . . . no no . . . . 13.152 . -17.779 . 30.695 . 0.693 0.031 -3.698 7 . 17907 MAH O2 . O2 . . O . . N 0 . . . . no no . . . . 13.770 . -17.816 . 28.628 . -1.070 -0.033 -2.368 8 . 17907 MAH O3 . O3 . . O . . N 0 . . . . no no . . . . 13.248 . -12.141 . 26.754 . -1.070 -0.033 2.368 9 . 17907 MAH O4 . O4 . . O . . N 0 . . . . no no . . . . 11.110 . -12.621 . 26.575 . 0.693 0.031 3.698 10 . 17907 MAH O7 . O7 . . O . . N 0 . . . . no no . . . . 11.491 . -15.707 . 27.579 . -0.662 -1.185 0.000 11 . 17907 MAH H21 . H21 . . H . . N 0 . . . . no no . . . . 12.106 . -15.511 . 30.208 . 1.598 0.954 -1.249 12 . 17907 MAH H22 . H22 . . H . . N 0 . . . . no no . . . . 13.774 . -15.121 . 30.006 . 1.663 -0.824 -1.249 13 . 17907 MAH H41 . H41 . . H . . N 0 . . . . no no . . . . 11.360 . -13.520 . 28.955 . 1.663 -0.824 1.249 14 . 17907 MAH H42 . H42 . . H . . N 0 . . . . no no . . . . 13.032 . -13.153 . 29.086 . 1.598 0.954 1.249 15 . 17907 MAH H61 . H61 . . H . . N 0 . . . . no no . . . . 13.558 . -14.816 . 26.103 . -0.212 2.138 0.000 16 . 17907 MAH H62 . H62 . . H . . N 0 . . . . no no . . . . 14.743 . -14.857 . 27.500 . -1.438 1.203 -0.890 17 . 17907 MAH H63 . H63 . . H . . N 0 . . . . no no . . . . 14.060 . -16.336 . 26.992 . -1.438 1.203 0.890 18 . 17907 MAH HO1 . HO1 . . H . . N 0 . . . . no no . . . . 13.374 . -18.700 . 30.751 . 0.135 0.010 -4.488 19 . 17907 MAH HO4 . HO4 . . H . . N 0 . . . . no no . . . . 11.050 . -12.072 . 25.801 . 0.135 0.010 4.488 20 . 17907 MAH HO7 . HO7 . . H . . N 0 . . . . no no . . . . 11.299 . -15.327 . 26.729 . -0.041 -1.926 0.000 21 . 17907 MAH stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 17907 MAH 2 . SING C1 O1 no N 2 . 17907 MAH 3 . DOUB C1 O2 no N 3 . 17907 MAH 4 . SING C2 C3 no N 4 . 17907 MAH 5 . SING C2 H21 no N 5 . 17907 MAH 6 . SING C2 H22 no N 6 . 17907 MAH 7 . SING C3 C4 no N 7 . 17907 MAH 8 . SING C3 C6 no N 8 . 17907 MAH 9 . SING C3 O7 no N 9 . 17907 MAH 10 . SING C4 C5 no N 10 . 17907 MAH 11 . SING C4 H41 no N 11 . 17907 MAH 12 . SING C4 H42 no N 12 . 17907 MAH 13 . DOUB C5 O3 no N 13 . 17907 MAH 14 . SING C5 O4 no N 14 . 17907 MAH 15 . SING C6 H61 no N 15 . 17907 MAH 16 . SING C6 H62 no N 16 . 17907 MAH 17 . SING C6 H63 no N 17 . 17907 MAH 18 . SING O1 HO1 no N 18 . 17907 MAH 19 . SING O4 HO4 no N 19 . 17907 MAH 20 . SING O7 HO7 no N 20 . 17907 MAH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_holo-ACPI_15N _Sample.Sf_category sample _Sample.Sf_framecode holo-ACPI_15N _Sample.Entry_ID 17907 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1mM holo ACPI in 50mM Arg and 50mM Glu; pH= 6.8' _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 HMG_ACPI '[U-98% 15N]' . . 1 $HMG_ACPI . . 1 . . mM . . . . 17907 1 2 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17907 1 3 DSS 'natural abundance' . . . . . . 0.15 . . mM . . . . 17907 1 4 Glutamate 'natural abundance' . . . . . . 50 . . mM . . . . 17907 1 5 Arginine 'natural abundance' . . . . . . 50 . . mM . . . . 17907 1 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17907 1 stop_ save_ save_holo-ACPI_13C _Sample.Sf_category sample _Sample.Sf_framecode holo-ACPI_13C _Sample.Entry_ID 17907 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1mM holo ACPI in 50mM Arg/Glu; pH= 6.8' _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 HMG_ACPI [U-13C] . . 1 $HMG_ACPI . . 1 . . mM . . . . 17907 2 2 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17907 2 3 DSS 'natural abundance' . . . . . . 0.15 . . mM . . . . 17907 2 4 Arginine 'natural abundance' . . . . . . 50 . . mM . . . . 17907 2 5 Glutamate 'natural abundance' . . . . . . 50 . . mM . . . . 17907 2 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17907 2 stop_ save_ save_HMG-ACPI_(15N_13C) _Sample.Sf_category sample _Sample.Sf_framecode HMG-ACPI_(15N_13C) _Sample.Entry_ID 17907 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1mM HMG-ACPI in 25mM NaPi, 50mM NaCl, pH=6.8' _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 HMG_ACPI '[U-13C] and [U-N15]' . . 1 $HMG_ACPI . . 1 . . mM . . . . 17907 3 2 D2O 'natural abundance' . . . . . . 0.15 . . mM . . . . 17907 3 3 DSS 'natural abundance' . . . . . . 5 . . % . . . . 17907 3 4 NaCL 'natural abundance' . . . . . . 50 . . mM . . . . 17907 3 5 NaPi 'natural abundance' . . . . . . 25 . . mM . . . . 17907 3 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17907 3 stop_ save_ save_holo-ACPI_(15N_13C) _Sample.Sf_category sample _Sample.Sf_framecode holo-ACPI_(15N_13C) _Sample.Entry_ID 17907 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1mM in 50mM Arg/Glu pH=6.8' _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 HMG_ACPI '[U-15N] and (13C)' . . 1 $HMG_ACPI . . 1 . . mM . . . . 17907 4 2 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17907 4 3 DSS 'natural abundance' . . . . . . 0.15 . . mM . . . . 17907 4 4 Glutamate 'natural abundance' . . . . . . 50 . . mM . . . . 17907 4 5 Arginine 'natural abundance' . . . . . . 50 . . mM . . . . 17907 4 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17907 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 17907 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.8 . pH 17907 1 pressure 1 . atm 17907 1 temperature 291 . K 17907 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17907 _Software.ID 1 _Software.Name CYANA _Software.Version '2.1 and 3.0' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17907 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17907 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17907 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17907 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 17907 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 17907 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_5 _NMR_spectrometer.Entry_ID 17907 _NMR_spectrometer.ID 5 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 17907 _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 . 500 . . . 17907 1 2 spectrometer_2 Bruker Avance . 600 . . . 17907 1 3 spectrometer_3 Bruker Avance . 800 . . . 17907 1 4 spectrometer_4 Bruker Avance . 900 . . . 17907 1 5 spectrometer_5 Bruker Avance . 950 . . . 17907 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 17907 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $holo-ACPI_15N isotropic . . 1 $sample_conditions_1 . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 17907 1 2 '3D HNCACB' no . . . . . . . . . . 4 $holo-ACPI_(15N_13C) isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 17907 1 3 '3D HNCO' no . . . . . . . . . . 4 $holo-ACPI_(15N_13C) isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17907 1 4 '3D HNCACO' no . . . . . . . . . . 4 $holo-ACPI_(15N_13C) isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17907 1 5 '3D H(CCO)NH-TOCSY' no . . . . . . . . . . 4 $holo-ACPI_(15N_13C) isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17907 1 6 '3D (H)C(CCO)NH-TOCSY' no . . . . . . . . . . 4 $holo-ACPI_(15N_13C) isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17907 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $holo-ACPI_13C isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 17907 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $holo-ACPI_15N isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17907 1 9 '(H)CB(CGCC- TOCSY)Har' no . . . . . . . . . . 4 $holo-ACPI_(15N_13C) isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17907 1 10 'F1-13C/15N-filtered, F3-13C-seperated NOESY-HSQC' no . . . . . . . . . . 3 $HMG-ACPI_(15N_13C) isotropic . . 1 $sample_conditions_1 . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 17907 1 11 '2D F1/F2-13C/15N double-filtered NOESY' no . . . . . . . . . . 3 $HMG-ACPI_(15N_13C) isotropic . . 1 $sample_conditions_1 . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 17907 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 17907 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 17907 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17907 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17907 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . . . . . 17907 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 17907 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D HNCACB' . . . 17907 1 3 '3D HNCO' . . . 17907 1 4 '3D HNCACO' . . . 17907 1 5 '3D H(CCO)NH-TOCSY' . . . 17907 1 6 '3D (H)C(CCO)NH-TOCSY' . . . 17907 1 11 '2D F1/F2-13C/15N double-filtered NOESY' . . . 17907 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER HA H 1 4.455 0.020 . 1 . . . A 1936 SER HA . 17907 1 2 . 1 1 1 1 SER HB2 H 1 3.914 0.020 . 1 . . . A 1936 SER HB2 . 17907 1 3 . 1 1 1 1 SER HB3 H 1 3.914 0.020 . 1 . . . A 1936 SER HB3 . 17907 1 4 . 1 1 1 1 SER CA C 13 58.757 0.400 . 1 . . . A 1936 SER CA . 17907 1 5 . 1 1 1 1 SER CB C 13 63.898 0.400 . 1 . . . A 1936 SER CB . 17907 1 6 . 1 1 2 2 GLY H H 1 8.459 0.020 . 1 . . . A 1937 GLY H . 17907 1 7 . 1 1 2 2 GLY HA2 H 1 3.953 0.020 . 1 . . . A 1937 GLY HA2 . 17907 1 8 . 1 1 2 2 GLY HA3 H 1 3.953 0.020 . 1 . . . A 1937 GLY HA3 . 17907 1 9 . 1 1 2 2 GLY C C 13 174.982 0.400 . 1 . . . A 1937 GLY C . 17907 1 10 . 1 1 2 2 GLY CA C 13 45.283 0.400 . 1 . . . A 1937 GLY CA . 17907 1 11 . 1 1 2 2 GLY N N 15 110.642 0.400 . 1 . . . A 1937 GLY N . 17907 1 12 . 1 1 3 3 LEU H H 1 8.117 0.020 . 1 . . . A 1938 LEU H . 17907 1 13 . 1 1 3 3 LEU HA H 1 4.353 0.020 . 1 . . . A 1938 LEU HA . 17907 1 14 . 1 1 3 3 LEU HB2 H 1 1.530 0.020 . 2 . . . A 1938 LEU HB2 . 17907 1 15 . 1 1 3 3 LEU HB3 H 1 1.590 0.020 . 2 . . . A 1938 LEU HB3 . 17907 1 16 . 1 1 3 3 LEU HG H 1 1.540 0.020 . 1 . . . A 1938 LEU HG . 17907 1 17 . 1 1 3 3 LEU HD11 H 1 0.876 0.020 . 2 . . . A 1938 LEU HD11 . 17907 1 18 . 1 1 3 3 LEU HD12 H 1 0.876 0.020 . 2 . . . A 1938 LEU HD12 . 17907 1 19 . 1 1 3 3 LEU HD13 H 1 0.876 0.020 . 2 . . . A 1938 LEU HD13 . 17907 1 20 . 1 1 3 3 LEU HD21 H 1 0.829 0.020 . 2 . . . A 1938 LEU HD21 . 17907 1 21 . 1 1 3 3 LEU HD22 H 1 0.829 0.020 . 2 . . . A 1938 LEU HD22 . 17907 1 22 . 1 1 3 3 LEU HD23 H 1 0.829 0.020 . 2 . . . A 1938 LEU HD23 . 17907 1 23 . 1 1 3 3 LEU C C 13 173.848 0.400 . 1 . . . A 1938 LEU C . 17907 1 24 . 1 1 3 3 LEU CA C 13 55.110 0.400 . 1 . . . A 1938 LEU CA . 17907 1 25 . 1 1 3 3 LEU CB C 13 42.428 0.400 . 1 . . . A 1938 LEU CB . 17907 1 26 . 1 1 3 3 LEU CG C 13 27.011 0.400 . 1 . . . A 1938 LEU CG . 17907 1 27 . 1 1 3 3 LEU CD1 C 13 24.925 0.400 . 1 . . . A 1938 LEU CD1 . 17907 1 28 . 1 1 3 3 LEU CD2 C 13 23.509 0.400 . 1 . . . A 1938 LEU CD2 . 17907 1 29 . 1 1 3 3 LEU N N 15 121.534 0.400 . 1 . . . A 1938 LEU N . 17907 1 30 . 1 1 4 4 VAL H H 1 8.179 0.020 . 1 . . . A 1939 VAL H . 17907 1 31 . 1 1 4 4 VAL HA H 1 4.383 0.020 . 1 . . . A 1939 VAL HA . 17907 1 32 . 1 1 4 4 VAL HB H 1 2.043 0.020 . 1 . . . A 1939 VAL HB . 17907 1 33 . 1 1 4 4 VAL C C 13 177.226 0.400 . 1 . . . A 1939 VAL C . 17907 1 34 . 1 1 4 4 VAL CA C 13 59.841 0.400 . 1 . . . A 1939 VAL CA . 17907 1 35 . 1 1 4 4 VAL CB C 13 32.682 0.400 . 1 . . . A 1939 VAL CB . 17907 1 36 . 1 1 4 4 VAL N N 15 122.886 0.400 . 1 . . . A 1939 VAL N . 17907 1 37 . 1 1 5 5 PRO HA H 1 4.395 0.020 . 1 . . . A 1940 PRO HA . 17907 1 38 . 1 1 5 5 PRO CA C 13 63.167 0.400 . 1 . . . A 1940 PRO CA . 17907 1 39 . 1 1 5 5 PRO CB C 13 32.157 0.400 . 1 . . . A 1940 PRO CB . 17907 1 40 . 1 1 5 5 PRO CG C 13 27.491 0.400 . 1 . . . A 1940 PRO CG . 17907 1 41 . 1 1 5 5 PRO CD C 13 51.097 0.400 . 1 . . . A 1940 PRO CD . 17907 1 42 . 1 1 6 6 ARG H H 1 8.555 0.020 . 1 . . . A 1941 ARG H . 17907 1 43 . 1 1 6 6 ARG HA H 1 4.306 0.020 . 1 . . . A 1941 ARG HA . 17907 1 44 . 1 1 6 6 ARG HB2 H 1 1.776 0.020 . 2 . . . A 1941 ARG HB2 . 17907 1 45 . 1 1 6 6 ARG HB3 H 1 1.854 0.020 . 2 . . . A 1941 ARG HB3 . 17907 1 46 . 1 1 6 6 ARG HG2 H 1 1.651 0.020 . 2 . . . A 1941 ARG HG2 . 17907 1 47 . 1 1 6 6 ARG HG3 H 1 1.702 0.020 . 2 . . . A 1941 ARG HG3 . 17907 1 48 . 1 1 6 6 ARG HD2 H 1 3.190 0.020 . 1 . . . A 1941 ARG HD2 . 17907 1 49 . 1 1 6 6 ARG HD3 H 1 3.190 0.020 . 1 . . . A 1941 ARG HD3 . 17907 1 50 . 1 1 6 6 ARG C C 13 176.928 0.400 . 1 . . . A 1941 ARG C . 17907 1 51 . 1 1 6 6 ARG CA C 13 56.396 0.400 . 1 . . . A 1941 ARG CA . 17907 1 52 . 1 1 6 6 ARG CB C 13 30.929 0.400 . 1 . . . A 1941 ARG CB . 17907 1 53 . 1 1 6 6 ARG CG C 13 27.137 0.400 . 1 . . . A 1941 ARG CG . 17907 1 54 . 1 1 6 6 ARG CD C 13 43.359 0.400 . 1 . . . A 1941 ARG CD . 17907 1 55 . 1 1 6 6 ARG N N 15 122.165 0.400 . 1 . . . A 1941 ARG N . 17907 1 56 . 1 1 7 7 GLY H H 1 8.538 0.020 . 1 . . . A 1942 GLY H . 17907 1 57 . 1 1 7 7 GLY HA2 H 1 3.952 0.020 . 2 . . . A 1942 GLY HA2 . 17907 1 58 . 1 1 7 7 GLY HA3 H 1 3.984 0.020 . 2 . . . A 1942 GLY HA3 . 17907 1 59 . 1 1 7 7 GLY C C 13 177.093 0.400 . 1 . . . A 1942 GLY C . 17907 1 60 . 1 1 7 7 GLY CA C 13 45.280 0.400 . 1 . . . A 1942 GLY CA . 17907 1 61 . 1 1 7 7 GLY N N 15 110.425 0.400 . 1 . . . A 1942 GLY N . 17907 1 62 . 1 1 8 8 SER H H 1 8.299 0.020 . 1 . . . A 1943 SER H . 17907 1 63 . 1 1 8 8 SER HA H 1 4.460 0.020 . 1 . . . A 1943 SER HA . 17907 1 64 . 1 1 8 8 SER HB2 H 1 3.833 0.020 . 2 . . . A 1943 SER HB2 . 17907 1 65 . 1 1 8 8 SER HB3 H 1 3.888 0.020 . 2 . . . A 1943 SER HB3 . 17907 1 66 . 1 1 8 8 SER C C 13 174.146 0.400 . 1 . . . A 1943 SER C . 17907 1 67 . 1 1 8 8 SER CA C 13 58.581 0.400 . 1 . . . A 1943 SER CA . 17907 1 68 . 1 1 8 8 SER CB C 13 63.870 0.400 . 1 . . . A 1943 SER CB . 17907 1 69 . 1 1 8 8 SER N N 15 115.661 0.400 . 1 . . . A 1943 SER N . 17907 1 70 . 1 1 10 10 MET H H 1 8.330 0.020 . 1 . . . A 1945 MET H . 17907 1 71 . 1 1 10 10 MET HB2 H 1 1.951 0.020 . 2 . . . A 1945 MET HB2 . 17907 1 72 . 1 1 10 10 MET HB3 H 1 2.052 0.020 . 2 . . . A 1945 MET HB3 . 17907 1 73 . 1 1 10 10 MET HG2 H 1 2.448 0.020 . 1 . . . A 1945 MET HG2 . 17907 1 74 . 1 1 10 10 MET HG3 H 1 2.448 0.020 . 1 . . . A 1945 MET HG3 . 17907 1 75 . 1 1 10 10 MET CA C 13 55.391 0.400 . 1 . . . A 1945 MET CA . 17907 1 76 . 1 1 10 10 MET CB C 13 32.972 0.400 . 1 . . . A 1945 MET CB . 17907 1 77 . 1 1 10 10 MET CG C 13 31.960 0.400 . 1 . . . A 1945 MET CG . 17907 1 78 . 1 1 10 10 MET N N 15 121.397 0.400 . 1 . . . A 1945 MET N . 17907 1 79 . 1 1 11 11 THR H H 1 8.263 0.020 . 1 . . . A 1946 THR H . 17907 1 80 . 1 1 11 11 THR CA C 13 59.909 0.400 . 1 . . . A 1946 THR CA . 17907 1 81 . 1 1 11 11 THR CB C 13 69.686 0.400 . 1 . . . A 1946 THR CB . 17907 1 82 . 1 1 11 11 THR N N 15 118.010 0.400 . 1 . . . A 1946 THR N . 17907 1 83 . 1 1 12 12 PRO HA H 1 4.402 0.020 . 1 . . . A 1947 PRO HA . 17907 1 84 . 1 1 12 12 PRO HB2 H 1 1.881 0.020 . 2 . . . A 1947 PRO HB2 . 17907 1 85 . 1 1 12 12 PRO HB3 H 1 2.285 0.020 . 2 . . . A 1947 PRO HB3 . 17907 1 86 . 1 1 12 12 PRO HG2 H 1 1.969 0.020 . 2 . . . A 1947 PRO HG2 . 17907 1 87 . 1 1 12 12 PRO HG3 H 1 2.028 0.020 . 2 . . . A 1947 PRO HG3 . 17907 1 88 . 1 1 12 12 PRO HD2 H 1 3.712 0.020 . 2 . . . A 1947 PRO HD2 . 17907 1 89 . 1 1 12 12 PRO HD3 H 1 3.856 0.020 . 2 . . . A 1947 PRO HD3 . 17907 1 90 . 1 1 12 12 PRO CA C 13 63.323 0.400 . 1 . . . A 1947 PRO CA . 17907 1 91 . 1 1 12 12 PRO CB C 13 32.165 0.400 . 1 . . . A 1947 PRO CB . 17907 1 92 . 1 1 12 12 PRO CG C 13 27.531 0.400 . 1 . . . A 1947 PRO CG . 17907 1 93 . 1 1 12 12 PRO CD C 13 51.108 0.400 . 1 . . . A 1947 PRO CD . 17907 1 94 . 1 1 13 13 GLN H H 1 8.543 0.020 . 1 . . . A 1948 GLN H . 17907 1 95 . 1 1 13 13 GLN HA H 1 4.346 0.020 . 1 . . . A 1948 GLN HA . 17907 1 96 . 1 1 13 13 GLN HB2 H 1 1.976 0.020 . 2 . . . A 1948 GLN HB2 . 17907 1 97 . 1 1 13 13 GLN HB3 H 1 2.095 0.020 . 2 . . . A 1948 GLN HB3 . 17907 1 98 . 1 1 13 13 GLN HG2 H 1 2.362 0.020 . 1 . . . A 1948 GLN HG2 . 17907 1 99 . 1 1 13 13 GLN HG3 H 1 2.362 0.020 . 1 . . . A 1948 GLN HG3 . 17907 1 100 . 1 1 13 13 GLN HE21 H 1 7.593 0.020 . 2 . . . A 1948 GLN HE21 . 17907 1 101 . 1 1 13 13 GLN HE22 H 1 6.912 0.020 . 2 . . . A 1948 GLN HE22 . 17907 1 102 . 1 1 13 13 GLN C C 13 176.772 0.400 . 1 . . . A 1948 GLN C . 17907 1 103 . 1 1 13 13 GLN CA C 13 55.769 0.400 . 1 . . . A 1948 GLN CA . 17907 1 104 . 1 1 13 13 GLN CB C 13 29.558 0.400 . 1 . . . A 1948 GLN CB . 17907 1 105 . 1 1 13 13 GLN CG C 13 33.880 0.400 . 1 . . . A 1948 GLN CG . 17907 1 106 . 1 1 13 13 GLN N N 15 121.116 0.400 . 1 . . . A 1948 GLN N . 17907 1 107 . 1 1 13 13 GLN NE2 N 15 113.024 0.400 . 1 . . . A 1948 GLN NE2 . 17907 1 108 . 1 1 14 14 VAL H H 1 8.255 0.020 . 1 . . . A 1949 VAL H . 17907 1 109 . 1 1 14 14 VAL HA H 1 4.115 0.020 . 1 . . . A 1949 VAL HA . 17907 1 110 . 1 1 14 14 VAL HB H 1 2.081 0.020 . 1 . . . A 1949 VAL HB . 17907 1 111 . 1 1 14 14 VAL HG11 H 1 0.927 0.020 . 1 . . . A 1949 VAL HG11 . 17907 1 112 . 1 1 14 14 VAL HG12 H 1 0.927 0.020 . 1 . . . A 1949 VAL HG12 . 17907 1 113 . 1 1 14 14 VAL HG13 H 1 0.927 0.020 . 1 . . . A 1949 VAL HG13 . 17907 1 114 . 1 1 14 14 VAL HG21 H 1 0.927 0.020 . 1 . . . A 1949 VAL HG21 . 17907 1 115 . 1 1 14 14 VAL HG22 H 1 0.927 0.020 . 1 . . . A 1949 VAL HG22 . 17907 1 116 . 1 1 14 14 VAL HG23 H 1 0.927 0.020 . 1 . . . A 1949 VAL HG23 . 17907 1 117 . 1 1 14 14 VAL C C 13 176.092 0.400 . 1 . . . A 1949 VAL C . 17907 1 118 . 1 1 14 14 VAL CA C 13 62.478 0.400 . 1 . . . A 1949 VAL CA . 17907 1 119 . 1 1 14 14 VAL CB C 13 32.788 0.400 . 1 . . . A 1949 VAL CB . 17907 1 120 . 1 1 14 14 VAL CG1 C 13 20.750 0.400 . 1 . . . A 1949 VAL CG1 . 17907 1 121 . 1 1 14 14 VAL N N 15 121.025 0.400 . 1 . . . A 1949 VAL N . 17907 1 122 . 1 1 15 15 ASN H H 1 8.573 0.020 . 1 . . . A 1950 ASN H . 17907 1 123 . 1 1 15 15 ASN HA H 1 4.726 0.020 . 1 . . . A 1950 ASN HA . 17907 1 124 . 1 1 15 15 ASN HB2 H 1 2.778 0.020 . 2 . . . A 1950 ASN HB2 . 17907 1 125 . 1 1 15 15 ASN HB3 H 1 2.843 0.020 . 2 . . . A 1950 ASN HB3 . 17907 1 126 . 1 1 15 15 ASN HD21 H 1 7.659 0.020 . 2 . . . A 1950 ASN HD21 . 17907 1 127 . 1 1 15 15 ASN HD22 H 1 6.957 0.020 . 2 . . . A 1950 ASN HD22 . 17907 1 128 . 1 1 15 15 ASN C C 13 175.784 0.400 . 1 . . . A 1950 ASN C . 17907 1 129 . 1 1 15 15 ASN CA C 13 53.420 0.400 . 1 . . . A 1950 ASN CA . 17907 1 130 . 1 1 15 15 ASN CB C 13 39.024 0.400 . 1 . . . A 1950 ASN CB . 17907 1 131 . 1 1 15 15 ASN N N 15 121.836 0.400 . 1 . . . A 1950 ASN N . 17907 1 132 . 1 1 15 15 ASN ND2 N 15 113.024 0.400 . 1 . . . A 1950 ASN ND2 . 17907 1 133 . 1 1 16 16 GLN H H 1 8.379 0.020 . 1 . . . A 1951 GLN H . 17907 1 134 . 1 1 16 16 GLN HA H 1 4.349 0.020 . 1 . . . A 1951 GLN HA . 17907 1 135 . 1 1 16 16 GLN HB2 H 1 1.976 0.020 . 2 . . . A 1951 GLN HB2 . 17907 1 136 . 1 1 16 16 GLN HB3 H 1 2.095 0.020 . 2 . . . A 1951 GLN HB3 . 17907 1 137 . 1 1 16 16 GLN HG2 H 1 2.353 0.020 . 1 . . . A 1951 GLN HG2 . 17907 1 138 . 1 1 16 16 GLN HG3 H 1 2.353 0.020 . 1 . . . A 1951 GLN HG3 . 17907 1 139 . 1 1 16 16 GLN HE21 H 1 7.593 0.020 . 1 . . . A 1951 GLN HE21 . 17907 1 140 . 1 1 16 16 GLN C C 13 174.997 0.400 . 1 . . . A 1951 GLN C . 17907 1 141 . 1 1 16 16 GLN CA C 13 55.977 0.400 . 1 . . . A 1951 GLN CA . 17907 1 142 . 1 1 16 16 GLN CB C 13 29.765 0.400 . 1 . . . A 1951 GLN CB . 17907 1 143 . 1 1 16 16 GLN CG C 13 33.852 0.400 . 1 . . . A 1951 GLN CG . 17907 1 144 . 1 1 16 16 GLN N N 15 120.881 0.400 . 1 . . . A 1951 GLN N . 17907 1 145 . 1 1 16 16 GLN NE2 N 15 112.594 0.400 . 1 . . . A 1951 GLN NE2 . 17907 1 146 . 1 1 17 17 VAL H H 1 8.279 0.020 . 1 . . . A 1952 VAL H . 17907 1 147 . 1 1 17 17 VAL HA H 1 4.027 0.020 . 1 . . . A 1952 VAL HA . 17907 1 148 . 1 1 17 17 VAL HB H 1 2.031 0.020 . 1 . . . A 1952 VAL HB . 17907 1 149 . 1 1 17 17 VAL HG11 H 1 0.894 0.020 . 1 . . . A 1952 VAL HG11 . 17907 1 150 . 1 1 17 17 VAL HG12 H 1 0.894 0.020 . 1 . . . A 1952 VAL HG12 . 17907 1 151 . 1 1 17 17 VAL HG13 H 1 0.894 0.020 . 1 . . . A 1952 VAL HG13 . 17907 1 152 . 1 1 17 17 VAL HG21 H 1 0.894 0.020 . 1 . . . A 1952 VAL HG21 . 17907 1 153 . 1 1 17 17 VAL HG22 H 1 0.894 0.020 . 1 . . . A 1952 VAL HG22 . 17907 1 154 . 1 1 17 17 VAL HG23 H 1 0.894 0.020 . 1 . . . A 1952 VAL HG23 . 17907 1 155 . 1 1 17 17 VAL C C 13 175.804 0.400 . 1 . . . A 1952 VAL C . 17907 1 156 . 1 1 17 17 VAL CA C 13 62.594 0.400 . 1 . . . A 1952 VAL CA . 17907 1 157 . 1 1 17 17 VAL CB C 13 32.581 0.400 . 1 . . . A 1952 VAL CB . 17907 1 158 . 1 1 17 17 VAL CG1 C 13 21.025 0.400 . 1 . . . A 1952 VAL CG1 . 17907 1 159 . 1 1 17 17 VAL N N 15 121.636 0.400 . 1 . . . A 1952 VAL N . 17907 1 160 . 1 1 18 18 ASN H H 1 8.525 0.020 . 1 . . . A 1953 ASN H . 17907 1 161 . 1 1 18 18 ASN HA H 1 4.811 0.020 . 1 . . . A 1953 ASN HA . 17907 1 162 . 1 1 18 18 ASN HB2 H 1 2.782 0.020 . 2 . . . A 1953 ASN HB2 . 17907 1 163 . 1 1 18 18 ASN HB3 H 1 2.925 0.020 . 2 . . . A 1953 ASN HB3 . 17907 1 164 . 1 1 18 18 ASN HD21 H 1 7.727 0.020 . 2 . . . A 1953 ASN HD21 . 17907 1 165 . 1 1 18 18 ASN HD22 H 1 7.010 0.020 . 2 . . . A 1953 ASN HD22 . 17907 1 166 . 1 1 18 18 ASN C C 13 175.249 0.400 . 1 . . . A 1953 ASN C . 17907 1 167 . 1 1 18 18 ASN CA C 13 52.473 0.400 . 1 . . . A 1953 ASN CA . 17907 1 168 . 1 1 18 18 ASN CB C 13 39.377 0.400 . 1 . . . A 1953 ASN CB . 17907 1 169 . 1 1 18 18 ASN N N 15 123.702 0.400 . 1 . . . A 1953 ASN N . 17907 1 170 . 1 1 18 18 ASN ND2 N 15 113.124 0.400 . 1 . . . A 1953 ASN ND2 . 17907 1 171 . 1 1 19 19 LEU H H 1 8.723 0.020 . 1 . . . A 1954 LEU H . 17907 1 172 . 1 1 19 19 LEU HA H 1 3.901 0.020 . 1 . . . A 1954 LEU HA . 17907 1 173 . 1 1 19 19 LEU HB2 H 1 1.590 0.020 . 2 . . . A 1954 LEU HB2 . 17907 1 174 . 1 1 19 19 LEU HB3 H 1 1.736 0.020 . 2 . . . A 1954 LEU HB3 . 17907 1 175 . 1 1 19 19 LEU HG H 1 1.545 0.020 . 1 . . . A 1954 LEU HG . 17907 1 176 . 1 1 19 19 LEU HD11 H 1 0.867 0.020 . 2 . . . A 1954 LEU HD11 . 17907 1 177 . 1 1 19 19 LEU HD12 H 1 0.867 0.020 . 2 . . . A 1954 LEU HD12 . 17907 1 178 . 1 1 19 19 LEU HD13 H 1 0.867 0.020 . 2 . . . A 1954 LEU HD13 . 17907 1 179 . 1 1 19 19 LEU HD21 H 1 0.847 0.020 . 2 . . . A 1954 LEU HD21 . 17907 1 180 . 1 1 19 19 LEU HD22 H 1 0.847 0.020 . 2 . . . A 1954 LEU HD22 . 17907 1 181 . 1 1 19 19 LEU HD23 H 1 0.847 0.020 . 2 . . . A 1954 LEU HD23 . 17907 1 182 . 1 1 19 19 LEU C C 13 175.478 0.400 . 1 . . . A 1954 LEU C . 17907 1 183 . 1 1 19 19 LEU CA C 13 58.727 0.400 . 1 . . . A 1954 LEU CA . 17907 1 184 . 1 1 19 19 LEU CB C 13 42.089 0.400 . 1 . . . A 1954 LEU CB . 17907 1 185 . 1 1 19 19 LEU CG C 13 27.351 0.400 . 1 . . . A 1954 LEU CG . 17907 1 186 . 1 1 19 19 LEU CD1 C 13 24.921 0.400 . 1 . . . A 1954 LEU CD1 . 17907 1 187 . 1 1 19 19 LEU CD2 C 13 24.206 0.400 . 1 . . . A 1954 LEU CD2 . 17907 1 188 . 1 1 19 19 LEU N N 15 125.387 0.400 . 1 . . . A 1954 LEU N . 17907 1 189 . 1 1 20 20 SER H H 1 8.397 0.020 . 1 . . . A 1955 SER H . 17907 1 190 . 1 1 20 20 SER HA H 1 4.069 0.020 . 1 . . . A 1955 SER HA . 17907 1 191 . 1 1 20 20 SER C C 13 177.914 0.400 . 1 . . . A 1955 SER C . 17907 1 192 . 1 1 20 20 SER CA C 13 62.014 0.400 . 1 . . . A 1955 SER CA . 17907 1 193 . 1 1 20 20 SER CB C 13 62.602 0.400 . 1 . . . A 1955 SER CB . 17907 1 194 . 1 1 20 20 SER N N 15 113.036 0.400 . 1 . . . A 1955 SER N . 17907 1 195 . 1 1 21 21 GLU H H 1 7.705 0.020 . 1 . . . A 1956 GLU H . 17907 1 196 . 1 1 21 21 GLU HA H 1 4.173 0.020 . 1 . . . A 1956 GLU HA . 17907 1 197 . 1 1 21 21 GLU HB2 H 1 2.181 0.020 . 1 . . . A 1956 GLU HB2 . 17907 1 198 . 1 1 21 21 GLU HB3 H 1 2.181 0.020 . 1 . . . A 1956 GLU HB3 . 17907 1 199 . 1 1 21 21 GLU HG2 H 1 2.303 0.020 . 2 . . . A 1956 GLU HG2 . 17907 1 200 . 1 1 21 21 GLU HG3 H 1 2.360 0.020 . 2 . . . A 1956 GLU HG3 . 17907 1 201 . 1 1 21 21 GLU C C 13 176.810 0.400 . 1 . . . A 1956 GLU C . 17907 1 202 . 1 1 21 21 GLU CA C 13 58.923 0.400 . 1 . . . A 1956 GLU CA . 17907 1 203 . 1 1 21 21 GLU CB C 13 29.858 0.400 . 1 . . . A 1956 GLU CB . 17907 1 204 . 1 1 21 21 GLU CG C 13 36.762 0.400 . 1 . . . A 1956 GLU CG . 17907 1 205 . 1 1 21 21 GLU N N 15 122.582 0.400 . 1 . . . A 1956 GLU N . 17907 1 206 . 1 1 22 22 ILE H H 1 7.782 0.020 . 1 . . . A 1957 ILE H . 17907 1 207 . 1 1 22 22 ILE HA H 1 4.028 0.020 . 1 . . . A 1957 ILE HA . 17907 1 208 . 1 1 22 22 ILE HB H 1 1.773 0.020 . 1 . . . A 1957 ILE HB . 17907 1 209 . 1 1 22 22 ILE HG12 H 1 0.837 0.020 . 2 . . . A 1957 ILE HG12 . 17907 1 210 . 1 1 22 22 ILE HG13 H 1 1.704 0.020 . 2 . . . A 1957 ILE HG13 . 17907 1 211 . 1 1 22 22 ILE HG21 H 1 0.769 0.020 . 1 . . . A 1957 ILE HG21 . 17907 1 212 . 1 1 22 22 ILE HG22 H 1 0.769 0.020 . 1 . . . A 1957 ILE HG22 . 17907 1 213 . 1 1 22 22 ILE HG23 H 1 0.769 0.020 . 1 . . . A 1957 ILE HG23 . 17907 1 214 . 1 1 22 22 ILE HD11 H 1 0.585 0.020 . 1 . . . A 1957 ILE HD11 . 17907 1 215 . 1 1 22 22 ILE HD12 H 1 0.585 0.020 . 1 . . . A 1957 ILE HD12 . 17907 1 216 . 1 1 22 22 ILE HD13 H 1 0.585 0.020 . 1 . . . A 1957 ILE HD13 . 17907 1 217 . 1 1 22 22 ILE C C 13 178.331 0.400 . 1 . . . A 1957 ILE C . 17907 1 218 . 1 1 22 22 ILE CA C 13 64.520 0.400 . 1 . . . A 1957 ILE CA . 17907 1 219 . 1 1 22 22 ILE CB C 13 39.081 0.400 . 1 . . . A 1957 ILE CB . 17907 1 220 . 1 1 22 22 ILE CG1 C 13 28.388 0.400 . 1 . . . A 1957 ILE CG1 . 17907 1 221 . 1 1 22 22 ILE CG2 C 13 17.251 0.400 . 1 . . . A 1957 ILE CG2 . 17907 1 222 . 1 1 22 22 ILE CD1 C 13 13.996 0.400 . 1 . . . A 1957 ILE CD1 . 17907 1 223 . 1 1 22 22 ILE N N 15 120.922 0.400 . 1 . . . A 1957 ILE N . 17907 1 224 . 1 1 23 23 LYS H H 1 8.510 0.020 . 1 . . . A 1958 LYS H . 17907 1 225 . 1 1 23 23 LYS HA H 1 3.937 0.020 . 1 . . . A 1958 LYS HA . 17907 1 226 . 1 1 23 23 LYS HB2 H 1 1.803 0.020 . 2 . . . A 1958 LYS HB2 . 17907 1 227 . 1 1 23 23 LYS HB3 H 1 1.948 0.020 . 2 . . . A 1958 LYS HB3 . 17907 1 228 . 1 1 23 23 LYS HG2 H 1 1.485 0.020 . 2 . . . A 1958 LYS HG2 . 17907 1 229 . 1 1 23 23 LYS HG3 H 1 1.540 0.020 . 2 . . . A 1958 LYS HG3 . 17907 1 230 . 1 1 23 23 LYS HD2 H 1 1.636 0.020 . 2 . . . A 1958 LYS HD2 . 17907 1 231 . 1 1 23 23 LYS HD3 H 1 1.684 0.020 . 2 . . . A 1958 LYS HD3 . 17907 1 232 . 1 1 23 23 LYS HE2 H 1 2.884 0.020 . 1 . . . A 1958 LYS HE2 . 17907 1 233 . 1 1 23 23 LYS HE3 H 1 2.884 0.020 . 1 . . . A 1958 LYS HE3 . 17907 1 234 . 1 1 23 23 LYS C C 13 177.719 0.400 . 1 . . . A 1958 LYS C . 17907 1 235 . 1 1 23 23 LYS CA C 13 61.046 0.400 . 1 . . . A 1958 LYS CA . 17907 1 236 . 1 1 23 23 LYS CB C 13 32.084 0.400 . 1 . . . A 1958 LYS CB . 17907 1 237 . 1 1 23 23 LYS CG C 13 25.134 0.400 . 1 . . . A 1958 LYS CG . 17907 1 238 . 1 1 23 23 LYS CD C 13 29.538 0.400 . 1 . . . A 1958 LYS CD . 17907 1 239 . 1 1 23 23 LYS CE C 13 41.322 0.400 . 1 . . . A 1958 LYS CE . 17907 1 240 . 1 1 23 23 LYS N N 15 117.721 0.400 . 1 . . . A 1958 LYS N . 17907 1 241 . 1 1 24 24 GLN H H 1 7.607 0.020 . 1 . . . A 1959 GLN H . 17907 1 242 . 1 1 24 24 GLN HA H 1 4.080 0.020 . 1 . . . A 1959 GLN HA . 17907 1 243 . 1 1 24 24 GLN HB2 H 1 2.228 0.020 . 1 . . . A 1959 GLN HB2 . 17907 1 244 . 1 1 24 24 GLN HB3 H 1 2.228 0.020 . 1 . . . A 1959 GLN HB3 . 17907 1 245 . 1 1 24 24 GLN HG2 H 1 2.488 0.020 . 1 . . . A 1959 GLN HG2 . 17907 1 246 . 1 1 24 24 GLN HG3 H 1 2.488 0.020 . 1 . . . A 1959 GLN HG3 . 17907 1 247 . 1 1 24 24 GLN HE21 H 1 7.517 0.020 . 2 . . . A 1959 GLN HE21 . 17907 1 248 . 1 1 24 24 GLN HE22 H 1 7.077 0.020 . 2 . . . A 1959 GLN HE22 . 17907 1 249 . 1 1 24 24 GLN C C 13 177.815 0.400 . 1 . . . A 1959 GLN C . 17907 1 250 . 1 1 24 24 GLN CA C 13 58.825 0.400 . 1 . . . A 1959 GLN CA . 17907 1 251 . 1 1 24 24 GLN CB C 13 28.392 0.400 . 1 . . . A 1959 GLN CB . 17907 1 252 . 1 1 24 24 GLN CG C 13 33.685 0.400 . 1 . . . A 1959 GLN CG . 17907 1 253 . 1 1 24 24 GLN N N 15 116.834 0.400 . 1 . . . A 1959 GLN N . 17907 1 254 . 1 1 24 24 GLN NE2 N 15 112.789 0.400 . 1 . . . A 1959 GLN NE2 . 17907 1 255 . 1 1 25 25 VAL H H 1 8.092 0.020 . 1 . . . A 1960 VAL H . 17907 1 256 . 1 1 25 25 VAL HA H 1 3.701 0.020 . 1 . . . A 1960 VAL HA . 17907 1 257 . 1 1 25 25 VAL HB H 1 2.454 0.020 . 1 . . . A 1960 VAL HB . 17907 1 258 . 1 1 25 25 VAL HG11 H 1 0.948 0.020 . 2 . . . A 1960 VAL HG11 . 17907 1 259 . 1 1 25 25 VAL HG12 H 1 0.948 0.020 . 2 . . . A 1960 VAL HG12 . 17907 1 260 . 1 1 25 25 VAL HG13 H 1 0.948 0.020 . 2 . . . A 1960 VAL HG13 . 17907 1 261 . 1 1 25 25 VAL HG21 H 1 1.079 0.020 . 2 . . . A 1960 VAL HG21 . 17907 1 262 . 1 1 25 25 VAL HG22 H 1 1.079 0.020 . 2 . . . A 1960 VAL HG22 . 17907 1 263 . 1 1 25 25 VAL HG23 H 1 1.079 0.020 . 2 . . . A 1960 VAL HG23 . 17907 1 264 . 1 1 25 25 VAL C C 13 178.592 0.400 . 1 . . . A 1960 VAL C . 17907 1 265 . 1 1 25 25 VAL CA C 13 66.967 0.400 . 1 . . . A 1960 VAL CA . 17907 1 266 . 1 1 25 25 VAL CB C 13 31.799 0.400 . 1 . . . A 1960 VAL CB . 17907 1 267 . 1 1 25 25 VAL CG1 C 13 21.220 0.400 . 1 . . . A 1960 VAL CG1 . 17907 1 268 . 1 1 25 25 VAL CG2 C 13 23.500 0.400 . 1 . . . A 1960 VAL CG2 . 17907 1 269 . 1 1 25 25 VAL N N 15 122.506 0.400 . 1 . . . A 1960 VAL N . 17907 1 270 . 1 1 26 26 LEU H H 1 8.778 0.020 . 1 . . . A 1961 LEU H . 17907 1 271 . 1 1 26 26 LEU HA H 1 4.311 0.020 . 1 . . . A 1961 LEU HA . 17907 1 272 . 1 1 26 26 LEU HB2 H 1 1.651 0.020 . 2 . . . A 1961 LEU HB2 . 17907 1 273 . 1 1 26 26 LEU HB3 H 1 2.153 0.020 . 2 . . . A 1961 LEU HB3 . 17907 1 274 . 1 1 26 26 LEU HG H 1 0.832 0.020 . 1 . . . A 1961 LEU HG . 17907 1 275 . 1 1 26 26 LEU HD11 H 1 0.917 0.020 . 1 . . . A 1961 LEU HD11 . 17907 1 276 . 1 1 26 26 LEU HD12 H 1 0.917 0.020 . 1 . . . A 1961 LEU HD12 . 17907 1 277 . 1 1 26 26 LEU HD13 H 1 0.917 0.020 . 1 . . . A 1961 LEU HD13 . 17907 1 278 . 1 1 26 26 LEU HD21 H 1 0.917 0.020 . 1 . . . A 1961 LEU HD21 . 17907 1 279 . 1 1 26 26 LEU HD22 H 1 0.917 0.020 . 1 . . . A 1961 LEU HD22 . 17907 1 280 . 1 1 26 26 LEU HD23 H 1 0.917 0.020 . 1 . . . A 1961 LEU HD23 . 17907 1 281 . 1 1 26 26 LEU C C 13 179.101 0.400 . 1 . . . A 1961 LEU C . 17907 1 282 . 1 1 26 26 LEU CA C 13 58.050 0.400 . 1 . . . A 1961 LEU CA . 17907 1 283 . 1 1 26 26 LEU CB C 13 42.840 0.400 . 1 . . . A 1961 LEU CB . 17907 1 284 . 1 1 26 26 LEU CG C 13 26.739 0.400 . 1 . . . A 1961 LEU CG . 17907 1 285 . 1 1 26 26 LEU CD1 C 13 22.552 0.400 . 1 . . . A 1961 LEU CD1 . 17907 1 286 . 1 1 26 26 LEU N N 15 118.615 0.400 . 1 . . . A 1961 LEU N . 17907 1 287 . 1 1 27 27 LYS H H 1 8.581 0.020 . 1 . . . A 1962 LYS H . 17907 1 288 . 1 1 27 27 LYS HA H 1 3.759 0.020 . 1 . . . A 1962 LYS HA . 17907 1 289 . 1 1 27 27 LYS HB2 H 1 2.014 0.020 . 2 . . . A 1962 LYS HB2 . 17907 1 290 . 1 1 27 27 LYS HB3 H 1 2.069 0.020 . 2 . . . A 1962 LYS HB3 . 17907 1 291 . 1 1 27 27 LYS HG2 H 1 1.254 0.020 . 2 . . . A 1962 LYS HG2 . 17907 1 292 . 1 1 27 27 LYS HG3 H 1 1.485 0.020 . 2 . . . A 1962 LYS HG3 . 17907 1 293 . 1 1 27 27 LYS HD2 H 1 1.729 0.020 . 2 . . . A 1962 LYS HD2 . 17907 1 294 . 1 1 27 27 LYS HD3 H 1 1.918 0.020 . 2 . . . A 1962 LYS HD3 . 17907 1 295 . 1 1 27 27 LYS HE2 H 1 2.998 0.020 . 1 . . . A 1962 LYS HE2 . 17907 1 296 . 1 1 27 27 LYS HE3 H 1 2.998 0.020 . 1 . . . A 1962 LYS HE3 . 17907 1 297 . 1 1 27 27 LYS C C 13 178.806 0.400 . 1 . . . A 1962 LYS C . 17907 1 298 . 1 1 27 27 LYS CA C 13 60.719 0.400 . 1 . . . A 1962 LYS CA . 17907 1 299 . 1 1 27 27 LYS CB C 13 32.801 0.400 . 1 . . . A 1962 LYS CB . 17907 1 300 . 1 1 27 27 LYS CG C 13 25.546 0.400 . 1 . . . A 1962 LYS CG . 17907 1 301 . 1 1 27 27 LYS CD C 13 29.770 0.400 . 1 . . . A 1962 LYS CD . 17907 1 302 . 1 1 27 27 LYS CE C 13 42.193 0.400 . 1 . . . A 1962 LYS CE . 17907 1 303 . 1 1 27 27 LYS N N 15 119.175 0.400 . 1 . . . A 1962 LYS N . 17907 1 304 . 1 1 28 28 GLN H H 1 7.916 0.020 . 1 . . . A 1963 GLN H . 17907 1 305 . 1 1 28 28 GLN HA H 1 3.912 0.020 . 1 . . . A 1963 GLN HA . 17907 1 306 . 1 1 28 28 GLN HB2 H 1 2.209 0.020 . 2 . . . A 1963 GLN HB2 . 17907 1 307 . 1 1 28 28 GLN HB3 H 1 2.275 0.020 . 2 . . . A 1963 GLN HB3 . 17907 1 308 . 1 1 28 28 GLN HG2 H 1 2.393 0.020 . 2 . . . A 1963 GLN HG2 . 17907 1 309 . 1 1 28 28 GLN HG3 H 1 2.576 0.020 . 2 . . . A 1963 GLN HG3 . 17907 1 310 . 1 1 28 28 GLN HE21 H 1 7.698 0.020 . 2 . . . A 1963 GLN HE21 . 17907 1 311 . 1 1 28 28 GLN HE22 H 1 6.796 0.020 . 2 . . . A 1963 GLN HE22 . 17907 1 312 . 1 1 28 28 GLN C C 13 177.728 0.400 . 1 . . . A 1963 GLN C . 17907 1 313 . 1 1 28 28 GLN CA C 13 59.311 0.400 . 1 . . . A 1963 GLN CA . 17907 1 314 . 1 1 28 28 GLN CB C 13 28.197 0.400 . 1 . . . A 1963 GLN CB . 17907 1 315 . 1 1 28 28 GLN CG C 13 33.881 0.400 . 1 . . . A 1963 GLN CG . 17907 1 316 . 1 1 28 28 GLN N N 15 118.020 0.400 . 1 . . . A 1963 GLN N . 17907 1 317 . 1 1 28 28 GLN NE2 N 15 111.645 0.400 . 1 . . . A 1963 GLN NE2 . 17907 1 318 . 1 1 29 29 GLN H H 1 8.317 0.020 . 1 . . . A 1964 GLN H . 17907 1 319 . 1 1 29 29 GLN HA H 1 3.923 0.020 . 1 . . . A 1964 GLN HA . 17907 1 320 . 1 1 29 29 GLN HB2 H 1 2.027 0.020 . 2 . . . A 1964 GLN HB2 . 17907 1 321 . 1 1 29 29 GLN HB3 H 1 2.628 0.020 . 2 . . . A 1964 GLN HB3 . 17907 1 322 . 1 1 29 29 GLN HG2 H 1 2.379 0.020 . 2 . . . A 1964 GLN HG2 . 17907 1 323 . 1 1 29 29 GLN HG3 H 1 2.910 0.020 . 2 . . . A 1964 GLN HG3 . 17907 1 324 . 1 1 29 29 GLN HE21 H 1 5.338 0.020 . 2 . . . A 1964 GLN HE21 . 17907 1 325 . 1 1 29 29 GLN HE22 H 1 7.047 0.020 . 2 . . . A 1964 GLN HE22 . 17907 1 326 . 1 1 29 29 GLN C C 13 179.134 0.400 . 1 . . . A 1964 GLN C . 17907 1 327 . 1 1 29 29 GLN CA C 13 58.405 0.400 . 1 . . . A 1964 GLN CA . 17907 1 328 . 1 1 29 29 GLN CB C 13 29.745 0.400 . 1 . . . A 1964 GLN CB . 17907 1 329 . 1 1 29 29 GLN CG C 13 33.308 0.400 . 1 . . . A 1964 GLN CG . 17907 1 330 . 1 1 29 29 GLN N N 15 118.543 0.400 . 1 . . . A 1964 GLN N . 17907 1 331 . 1 1 29 29 GLN NE2 N 15 104.025 0.400 . 1 . . . A 1964 GLN NE2 . 17907 1 332 . 1 1 30 30 LEU H H 1 8.622 0.020 . 1 . . . A 1965 LEU H . 17907 1 333 . 1 1 30 30 LEU HA H 1 2.899 0.020 . 1 . . . A 1965 LEU HA . 17907 1 334 . 1 1 30 30 LEU HB2 H 1 0.753 0.020 . 2 . . . A 1965 LEU HB2 . 17907 1 335 . 1 1 30 30 LEU HB3 H 1 1.458 0.020 . 2 . . . A 1965 LEU HB3 . 17907 1 336 . 1 1 30 30 LEU HG H 1 0.638 0.020 . 1 . . . A 1965 LEU HG . 17907 1 337 . 1 1 30 30 LEU HD11 H 1 -0.177 0.020 . 1 . . . A 1965 LEU HD11 . 17907 1 338 . 1 1 30 30 LEU HD12 H 1 -0.177 0.020 . 1 . . . A 1965 LEU HD12 . 17907 1 339 . 1 1 30 30 LEU HD13 H 1 -0.177 0.020 . 1 . . . A 1965 LEU HD13 . 17907 1 340 . 1 1 30 30 LEU HD21 H 1 -0.177 0.020 . 1 . . . A 1965 LEU HD21 . 17907 1 341 . 1 1 30 30 LEU HD22 H 1 -0.177 0.020 . 1 . . . A 1965 LEU HD22 . 17907 1 342 . 1 1 30 30 LEU HD23 H 1 -0.177 0.020 . 1 . . . A 1965 LEU HD23 . 17907 1 343 . 1 1 30 30 LEU C C 13 179.842 0.400 . 1 . . . A 1965 LEU C . 17907 1 344 . 1 1 30 30 LEU CA C 13 56.989 0.400 . 1 . . . A 1965 LEU CA . 17907 1 345 . 1 1 30 30 LEU CB C 13 40.463 0.400 . 1 . . . A 1965 LEU CB . 17907 1 346 . 1 1 30 30 LEU CG C 13 26.270 0.400 . 1 . . . A 1965 LEU CG . 17907 1 347 . 1 1 30 30 LEU CD1 C 13 21.540 0.400 . 1 . . . A 1965 LEU CD1 . 17907 1 348 . 1 1 30 30 LEU N N 15 123.280 0.400 . 1 . . . A 1965 LEU N . 17907 1 349 . 1 1 31 31 ALA H H 1 8.113 0.020 . 1 . . . A 1966 ALA H . 17907 1 350 . 1 1 31 31 ALA HA H 1 3.608 0.020 . 1 . . . A 1966 ALA HA . 17907 1 351 . 1 1 31 31 ALA HB1 H 1 1.332 0.020 . 1 . . . A 1966 ALA HB1 . 17907 1 352 . 1 1 31 31 ALA HB2 H 1 1.332 0.020 . 1 . . . A 1966 ALA HB2 . 17907 1 353 . 1 1 31 31 ALA HB3 H 1 1.332 0.020 . 1 . . . A 1966 ALA HB3 . 17907 1 354 . 1 1 31 31 ALA C C 13 177.461 0.400 . 1 . . . A 1966 ALA C . 17907 1 355 . 1 1 31 31 ALA CA C 13 55.361 0.400 . 1 . . . A 1966 ALA CA . 17907 1 356 . 1 1 31 31 ALA CB C 13 17.377 0.400 . 1 . . . A 1966 ALA CB . 17907 1 357 . 1 1 31 31 ALA N N 15 120.044 0.400 . 1 . . . A 1966 ALA N . 17907 1 358 . 1 1 32 32 GLU H H 1 7.556 0.020 . 1 . . . A 1967 GLU H . 17907 1 359 . 1 1 32 32 GLU HA H 1 3.896 0.020 . 1 . . . A 1967 GLU HA . 17907 1 360 . 1 1 32 32 GLU HB2 H 1 1.926 0.020 . 2 . . . A 1967 GLU HB2 . 17907 1 361 . 1 1 32 32 GLU HB3 H 1 2.020 0.020 . 2 . . . A 1967 GLU HB3 . 17907 1 362 . 1 1 32 32 GLU HG2 H 1 2.151 0.020 . 2 . . . A 1967 GLU HG2 . 17907 1 363 . 1 1 32 32 GLU HG3 H 1 2.402 0.020 . 2 . . . A 1967 GLU HG3 . 17907 1 364 . 1 1 32 32 GLU C C 13 179.523 0.400 . 1 . . . A 1967 GLU C . 17907 1 365 . 1 1 32 32 GLU CA C 13 59.024 0.400 . 1 . . . A 1967 GLU CA . 17907 1 366 . 1 1 32 32 GLU CB C 13 29.378 0.400 . 1 . . . A 1967 GLU CB . 17907 1 367 . 1 1 32 32 GLU CG C 13 36.484 0.400 . 1 . . . A 1967 GLU CG . 17907 1 368 . 1 1 32 32 GLU N N 15 115.700 0.400 . 1 . . . A 1967 GLU N . 17907 1 369 . 1 1 33 33 ALA H H 1 7.933 0.020 . 1 . . . A 1968 ALA H . 17907 1 370 . 1 1 33 33 ALA HA H 1 3.855 0.020 . 1 . . . A 1968 ALA HA . 17907 1 371 . 1 1 33 33 ALA HB1 H 1 1.059 0.020 . 1 . . . A 1968 ALA HB1 . 17907 1 372 . 1 1 33 33 ALA HB2 H 1 1.059 0.020 . 1 . . . A 1968 ALA HB2 . 17907 1 373 . 1 1 33 33 ALA HB3 H 1 1.059 0.020 . 1 . . . A 1968 ALA HB3 . 17907 1 374 . 1 1 33 33 ALA C C 13 179.965 0.400 . 1 . . . A 1968 ALA C . 17907 1 375 . 1 1 33 33 ALA CA C 13 54.130 0.400 . 1 . . . A 1968 ALA CA . 17907 1 376 . 1 1 33 33 ALA CB C 13 17.129 0.400 . 1 . . . A 1968 ALA CB . 17907 1 377 . 1 1 33 33 ALA N N 15 122.388 0.400 . 1 . . . A 1968 ALA N . 17907 1 378 . 1 1 34 34 LEU H H 1 7.655 0.020 . 1 . . . A 1969 LEU H . 17907 1 379 . 1 1 34 34 LEU HA H 1 4.244 0.020 . 1 . . . A 1969 LEU HA . 17907 1 380 . 1 1 34 34 LEU HB2 H 1 1.518 0.020 . 2 . . . A 1969 LEU HB2 . 17907 1 381 . 1 1 34 34 LEU HB3 H 1 1.557 0.020 . 2 . . . A 1969 LEU HB3 . 17907 1 382 . 1 1 34 34 LEU HG H 1 0.581 0.020 . 1 . . . A 1969 LEU HG . 17907 1 383 . 1 1 34 34 LEU HD11 H 1 0.576 0.020 . 1 . . . A 1969 LEU HD11 . 17907 1 384 . 1 1 34 34 LEU HD12 H 1 0.576 0.020 . 1 . . . A 1969 LEU HD12 . 17907 1 385 . 1 1 34 34 LEU HD13 H 1 0.576 0.020 . 1 . . . A 1969 LEU HD13 . 17907 1 386 . 1 1 34 34 LEU HD21 H 1 0.576 0.020 . 1 . . . A 1969 LEU HD21 . 17907 1 387 . 1 1 34 34 LEU HD22 H 1 0.576 0.020 . 1 . . . A 1969 LEU HD22 . 17907 1 388 . 1 1 34 34 LEU HD23 H 1 0.576 0.020 . 1 . . . A 1969 LEU HD23 . 17907 1 389 . 1 1 34 34 LEU C C 13 178.559 0.400 . 1 . . . A 1969 LEU C . 17907 1 390 . 1 1 34 34 LEU CA C 13 53.829 0.400 . 1 . . . A 1969 LEU CA . 17907 1 391 . 1 1 34 34 LEU CB C 13 42.057 0.400 . 1 . . . A 1969 LEU CB . 17907 1 392 . 1 1 34 34 LEU CG C 13 26.090 0.400 . 1 . . . A 1969 LEU CG . 17907 1 393 . 1 1 34 34 LEU CD1 C 13 22.102 0.400 . 1 . . . A 1969 LEU CD1 . 17907 1 394 . 1 1 34 34 LEU N N 15 113.527 0.400 . 1 . . . A 1969 LEU N . 17907 1 395 . 1 1 35 35 TYR H H 1 7.607 0.020 . 1 . . . A 1970 TYR H . 17907 1 396 . 1 1 35 35 TYR HA H 1 4.052 0.020 . 1 . . . A 1970 TYR HA . 17907 1 397 . 1 1 35 35 TYR HB2 H 1 3.120 0.020 . 1 . . . A 1970 TYR HB2 . 17907 1 398 . 1 1 35 35 TYR HB3 H 1 3.120 0.020 . 1 . . . A 1970 TYR HB3 . 17907 1 399 . 1 1 35 35 TYR HD1 H 1 6.982 0.020 . 1 . . . A 1970 TYR HD1 . 17907 1 400 . 1 1 35 35 TYR HD2 H 1 6.982 0.020 . 1 . . . A 1970 TYR HD2 . 17907 1 401 . 1 1 35 35 TYR HE1 H 1 6.743 0.020 . 1 . . . A 1970 TYR HE1 . 17907 1 402 . 1 1 35 35 TYR HE2 H 1 6.743 0.020 . 1 . . . A 1970 TYR HE2 . 17907 1 403 . 1 1 35 35 TYR C C 13 176.743 0.400 . 1 . . . A 1970 TYR C . 17907 1 404 . 1 1 35 35 TYR CA C 13 58.609 0.400 . 1 . . . A 1970 TYR CA . 17907 1 405 . 1 1 35 35 TYR CB C 13 35.118 0.400 . 1 . . . A 1970 TYR CB . 17907 1 406 . 1 1 35 35 TYR CD1 C 13 133.235 0.400 . 1 . . . A 1970 TYR CD1 . 17907 1 407 . 1 1 35 35 TYR CD2 C 13 133.235 0.400 . 1 . . . A 1970 TYR CD2 . 17907 1 408 . 1 1 35 35 TYR CE1 C 13 117.926 0.400 . 1 . . . A 1970 TYR CE1 . 17907 1 409 . 1 1 35 35 TYR CE2 C 13 117.926 0.400 . 1 . . . A 1970 TYR CE2 . 17907 1 410 . 1 1 35 35 TYR N N 15 119.003 0.400 . 1 . . . A 1970 TYR N . 17907 1 411 . 1 1 36 36 THR H H 1 8.436 0.020 . 1 . . . A 1971 THR H . 17907 1 412 . 1 1 36 36 THR HA H 1 4.786 0.020 . 1 . . . A 1971 THR HA . 17907 1 413 . 1 1 36 36 THR HB H 1 3.797 0.020 . 1 . . . A 1971 THR HB . 17907 1 414 . 1 1 36 36 THR HG21 H 1 1.105 0.020 . 1 . . . A 1971 THR HG21 . 17907 1 415 . 1 1 36 36 THR HG22 H 1 1.105 0.020 . 1 . . . A 1971 THR HG22 . 17907 1 416 . 1 1 36 36 THR HG23 H 1 1.105 0.020 . 1 . . . A 1971 THR HG23 . 17907 1 417 . 1 1 36 36 THR C C 13 175.068 0.400 . 1 . . . A 1971 THR C . 17907 1 418 . 1 1 36 36 THR CA C 13 59.258 0.400 . 1 . . . A 1971 THR CA . 17907 1 419 . 1 1 36 36 THR CB C 13 71.380 0.400 . 1 . . . A 1971 THR CB . 17907 1 420 . 1 1 36 36 THR CG2 C 13 19.520 0.400 . 1 . . . A 1971 THR CG2 . 17907 1 421 . 1 1 36 36 THR N N 15 113.756 0.400 . 1 . . . A 1971 THR N . 17907 1 422 . 1 1 37 37 GLU H H 1 8.154 0.020 . 1 . . . A 1972 GLU H . 17907 1 423 . 1 1 37 37 GLU HA H 1 4.474 0.020 . 1 . . . A 1972 GLU HA . 17907 1 424 . 1 1 37 37 GLU HB2 H 1 1.859 0.020 . 2 . . . A 1972 GLU HB2 . 17907 1 425 . 1 1 37 37 GLU HB3 H 1 2.205 0.020 . 2 . . . A 1972 GLU HB3 . 17907 1 426 . 1 1 37 37 GLU HG2 H 1 2.304 0.020 . 2 . . . A 1972 GLU HG2 . 17907 1 427 . 1 1 37 37 GLU HG3 H 1 2.336 0.020 . 2 . . . A 1972 GLU HG3 . 17907 1 428 . 1 1 37 37 GLU C C 13 172.733 0.400 . 1 . . . A 1972 GLU C . 17907 1 429 . 1 1 37 37 GLU CA C 13 55.430 0.400 . 1 . . . A 1972 GLU CA . 17907 1 430 . 1 1 37 37 GLU CB C 13 31.334 0.400 . 1 . . . A 1972 GLU CB . 17907 1 431 . 1 1 37 37 GLU CG C 13 36.360 0.400 . 1 . . . A 1972 GLU CG . 17907 1 432 . 1 1 37 37 GLU N N 15 121.133 0.400 . 1 . . . A 1972 GLU N . 17907 1 433 . 1 1 38 38 GLU H H 1 9.200 0.020 . 1 . . . A 1973 GLU H . 17907 1 434 . 1 1 38 38 GLU HA H 1 3.675 0.020 . 1 . . . A 1973 GLU HA . 17907 1 435 . 1 1 38 38 GLU HB2 H 1 2.021 0.020 . 1 . . . A 1973 GLU HB2 . 17907 1 436 . 1 1 38 38 GLU HB3 H 1 2.021 0.020 . 1 . . . A 1973 GLU HB3 . 17907 1 437 . 1 1 38 38 GLU HG2 H 1 2.169 0.020 . 2 . . . A 1973 GLU HG2 . 17907 1 438 . 1 1 38 38 GLU HG3 H 1 2.273 0.020 . 2 . . . A 1973 GLU HG3 . 17907 1 439 . 1 1 38 38 GLU C C 13 178.217 0.400 . 1 . . . A 1973 GLU C . 17907 1 440 . 1 1 38 38 GLU CA C 13 60.432 0.400 . 1 . . . A 1973 GLU CA . 17907 1 441 . 1 1 38 38 GLU CB C 13 29.668 0.400 . 1 . . . A 1973 GLU CB . 17907 1 442 . 1 1 38 38 GLU CG C 13 36.859 0.400 . 1 . . . A 1973 GLU CG . 17907 1 443 . 1 1 38 38 GLU N N 15 123.404 0.400 . 1 . . . A 1973 GLU N . 17907 1 444 . 1 1 39 39 SER H H 1 8.239 0.020 . 1 . . . A 1974 SER H . 17907 1 445 . 1 1 39 39 SER HA H 1 4.126 0.020 . 1 . . . A 1974 SER HA . 17907 1 446 . 1 1 39 39 SER HB2 H 1 3.875 0.020 . 2 . . . A 1974 SER HB2 . 17907 1 447 . 1 1 39 39 SER HB3 H 1 3.991 0.020 . 2 . . . A 1974 SER HB3 . 17907 1 448 . 1 1 39 39 SER C C 13 177.933 0.400 . 1 . . . A 1974 SER C . 17907 1 449 . 1 1 39 39 SER CA C 13 60.361 0.400 . 1 . . . A 1974 SER CA . 17907 1 450 . 1 1 39 39 SER CB C 13 62.433 0.400 . 1 . . . A 1974 SER CB . 17907 1 451 . 1 1 39 39 SER N N 15 111.727 0.400 . 1 . . . A 1974 SER N . 17907 1 452 . 1 1 40 40 GLU H H 1 7.691 0.020 . 1 . . . A 1975 GLU H . 17907 1 453 . 1 1 40 40 GLU HA H 1 4.341 0.020 . 1 . . . A 1975 GLU HA . 17907 1 454 . 1 1 40 40 GLU HB2 H 1 2.023 0.020 . 2 . . . A 1975 GLU HB2 . 17907 1 455 . 1 1 40 40 GLU HB3 H 1 2.156 0.020 . 2 . . . A 1975 GLU HB3 . 17907 1 456 . 1 1 40 40 GLU HG2 H 1 2.353 0.020 . 1 . . . A 1975 GLU HG2 . 17907 1 457 . 1 1 40 40 GLU HG3 H 1 2.353 0.020 . 1 . . . A 1975 GLU HG3 . 17907 1 458 . 1 1 40 40 GLU C C 13 175.627 0.400 . 1 . . . A 1975 GLU C . 17907 1 459 . 1 1 40 40 GLU CA C 13 55.677 0.400 . 1 . . . A 1975 GLU CA . 17907 1 460 . 1 1 40 40 GLU CB C 13 29.674 0.400 . 1 . . . A 1975 GLU CB . 17907 1 461 . 1 1 40 40 GLU CG C 13 36.333 0.400 . 1 . . . A 1975 GLU CG . 17907 1 462 . 1 1 40 40 GLU N N 15 119.305 0.400 . 1 . . . A 1975 GLU N . 17907 1 463 . 1 1 41 41 ILE H H 1 7.454 0.020 . 1 . . . A 1976 ILE H . 17907 1 464 . 1 1 41 41 ILE HA H 1 4.089 0.020 . 1 . . . A 1976 ILE HA . 17907 1 465 . 1 1 41 41 ILE HB H 1 2.072 0.020 . 1 . . . A 1976 ILE HB . 17907 1 466 . 1 1 41 41 ILE HG12 H 1 1.288 0.020 . 2 . . . A 1976 ILE HG12 . 17907 1 467 . 1 1 41 41 ILE HG13 H 1 1.391 0.020 . 2 . . . A 1976 ILE HG13 . 17907 1 468 . 1 1 41 41 ILE HG21 H 1 0.859 0.020 . 1 . . . A 1976 ILE HG21 . 17907 1 469 . 1 1 41 41 ILE HG22 H 1 0.859 0.020 . 1 . . . A 1976 ILE HG22 . 17907 1 470 . 1 1 41 41 ILE HG23 H 1 0.859 0.020 . 1 . . . A 1976 ILE HG23 . 17907 1 471 . 1 1 41 41 ILE HD11 H 1 0.600 0.020 . 1 . . . A 1976 ILE HD11 . 17907 1 472 . 1 1 41 41 ILE HD12 H 1 0.600 0.020 . 1 . . . A 1976 ILE HD12 . 17907 1 473 . 1 1 41 41 ILE HD13 H 1 0.600 0.020 . 1 . . . A 1976 ILE HD13 . 17907 1 474 . 1 1 41 41 ILE C C 13 176.013 0.400 . 1 . . . A 1976 ILE C . 17907 1 475 . 1 1 41 41 ILE CA C 13 59.399 0.400 . 1 . . . A 1976 ILE CA . 17907 1 476 . 1 1 41 41 ILE CB C 13 37.245 0.400 . 1 . . . A 1976 ILE CB . 17907 1 477 . 1 1 41 41 ILE CG1 C 13 26.491 0.400 . 1 . . . A 1976 ILE CG1 . 17907 1 478 . 1 1 41 41 ILE CG2 C 13 18.460 0.400 . 1 . . . A 1976 ILE CG2 . 17907 1 479 . 1 1 41 41 ILE CD1 C 13 11.628 0.400 . 1 . . . A 1976 ILE CD1 . 17907 1 480 . 1 1 41 41 ILE N N 15 120.389 0.400 . 1 . . . A 1976 ILE N . 17907 1 481 . 1 1 42 42 ALA H H 1 7.650 0.020 . 1 . . . A 1977 ALA H . 17907 1 482 . 1 1 42 42 ALA HA H 1 4.654 0.020 . 1 . . . A 1977 ALA HA . 17907 1 483 . 1 1 42 42 ALA HB1 H 1 1.519 0.020 . 1 . . . A 1977 ALA HB1 . 17907 1 484 . 1 1 42 42 ALA HB2 H 1 1.519 0.020 . 1 . . . A 1977 ALA HB2 . 17907 1 485 . 1 1 42 42 ALA HB3 H 1 1.519 0.020 . 1 . . . A 1977 ALA HB3 . 17907 1 486 . 1 1 42 42 ALA C C 13 174.134 0.400 . 1 . . . A 1977 ALA C . 17907 1 487 . 1 1 42 42 ALA CA C 13 51.178 0.400 . 1 . . . A 1977 ALA CA . 17907 1 488 . 1 1 42 42 ALA CB C 13 20.301 0.400 . 1 . . . A 1977 ALA CB . 17907 1 489 . 1 1 42 42 ALA N N 15 129.878 0.400 . 1 . . . A 1977 ALA N . 17907 1 490 . 1 1 43 43 GLU H H 1 9.053 0.020 . 1 . . . A 1978 GLU H . 17907 1 491 . 1 1 43 43 GLU HA H 1 4.160 0.020 . 1 . . . A 1978 GLU HA . 17907 1 492 . 1 1 43 43 GLU HB2 H 1 2.014 0.020 . 2 . . . A 1978 GLU HB2 . 17907 1 493 . 1 1 43 43 GLU HB3 H 1 2.133 0.020 . 2 . . . A 1978 GLU HB3 . 17907 1 494 . 1 1 43 43 GLU HG2 H 1 2.229 0.020 . 2 . . . A 1978 GLU HG2 . 17907 1 495 . 1 1 43 43 GLU HG3 H 1 2.380 0.020 . 2 . . . A 1978 GLU HG3 . 17907 1 496 . 1 1 43 43 GLU C C 13 179.349 0.400 . 1 . . . A 1978 GLU C . 17907 1 497 . 1 1 43 43 GLU CA C 13 58.294 0.400 . 1 . . . A 1978 GLU CA . 17907 1 498 . 1 1 43 43 GLU CB C 13 29.219 0.400 . 1 . . . A 1978 GLU CB . 17907 1 499 . 1 1 43 43 GLU CG C 13 35.968 0.400 . 1 . . . A 1978 GLU CG . 17907 1 500 . 1 1 43 43 GLU N N 15 119.980 0.400 . 1 . . . A 1978 GLU N . 17907 1 501 . 1 1 44 44 ASP H H 1 8.324 0.020 . 1 . . . A 1979 ASP H . 17907 1 502 . 1 1 44 44 ASP HA H 1 4.743 0.020 . 1 . . . A 1979 ASP HA . 17907 1 503 . 1 1 44 44 ASP HB2 H 1 2.471 0.020 . 2 . . . A 1979 ASP HB2 . 17907 1 504 . 1 1 44 44 ASP HB3 H 1 3.035 0.020 . 2 . . . A 1979 ASP HB3 . 17907 1 505 . 1 1 44 44 ASP C C 13 173.675 0.400 . 1 . . . A 1979 ASP C . 17907 1 506 . 1 1 44 44 ASP CA C 13 51.888 0.400 . 1 . . . A 1979 ASP CA . 17907 1 507 . 1 1 44 44 ASP CB C 13 40.780 0.400 . 1 . . . A 1979 ASP CB . 17907 1 508 . 1 1 44 44 ASP N N 15 113.676 0.400 . 1 . . . A 1979 ASP N . 17907 1 509 . 1 1 45 45 GLN H H 1 6.922 0.020 . 1 . . . A 1980 GLN H . 17907 1 510 . 1 1 45 45 GLN HA H 1 4.430 0.020 . 1 . . . A 1980 GLN HA . 17907 1 511 . 1 1 45 45 GLN HB2 H 1 1.882 0.020 . 2 . . . A 1980 GLN HB2 . 17907 1 512 . 1 1 45 45 GLN HB3 H 1 2.077 0.020 . 2 . . . A 1980 GLN HB3 . 17907 1 513 . 1 1 45 45 GLN HG2 H 1 2.392 0.020 . 2 . . . A 1980 GLN HG2 . 17907 1 514 . 1 1 45 45 GLN HG3 H 1 2.466 0.020 . 2 . . . A 1980 GLN HG3 . 17907 1 515 . 1 1 45 45 GLN HE21 H 1 7.487 0.020 . 2 . . . A 1980 GLN HE21 . 17907 1 516 . 1 1 45 45 GLN HE22 H 1 6.902 0.020 . 2 . . . A 1980 GLN HE22 . 17907 1 517 . 1 1 45 45 GLN C C 13 175.495 0.400 . 1 . . . A 1980 GLN C . 17907 1 518 . 1 1 45 45 GLN CA C 13 54.452 0.400 . 1 . . . A 1980 GLN CA . 17907 1 519 . 1 1 45 45 GLN CB C 13 31.105 0.400 . 1 . . . A 1980 GLN CB . 17907 1 520 . 1 1 45 45 GLN CG C 13 34.172 0.400 . 1 . . . A 1980 GLN CG . 17907 1 521 . 1 1 45 45 GLN N N 15 119.043 0.400 . 1 . . . A 1980 GLN N . 17907 1 522 . 1 1 45 45 GLN NE2 N 15 112.623 0.400 . 1 . . . A 1980 GLN NE2 . 17907 1 523 . 1 1 46 46 LYS H H 1 9.074 0.020 . 1 . . . A 1981 LYS H . 17907 1 524 . 1 1 46 46 LYS HA H 1 4.536 0.020 . 1 . . . A 1981 LYS HA . 17907 1 525 . 1 1 46 46 LYS HB2 H 1 1.781 0.020 . 2 . . . A 1981 LYS HB2 . 17907 1 526 . 1 1 46 46 LYS HB3 H 1 1.999 0.020 . 2 . . . A 1981 LYS HB3 . 17907 1 527 . 1 1 46 46 LYS HG2 H 1 1.211 0.020 . 2 . . . A 1981 LYS HG2 . 17907 1 528 . 1 1 46 46 LYS HG3 H 1 1.608 0.020 . 2 . . . A 1981 LYS HG3 . 17907 1 529 . 1 1 46 46 LYS HD2 H 1 1.666 0.020 . 1 . . . A 1981 LYS HD2 . 17907 1 530 . 1 1 46 46 LYS HD3 H 1 1.666 0.020 . 1 . . . A 1981 LYS HD3 . 17907 1 531 . 1 1 46 46 LYS HE2 H 1 2.961 0.020 . 1 . . . A 1981 LYS HE2 . 17907 1 532 . 1 1 46 46 LYS HE3 H 1 2.961 0.020 . 1 . . . A 1981 LYS HE3 . 17907 1 533 . 1 1 46 46 LYS C C 13 175.050 0.400 . 1 . . . A 1981 LYS C . 17907 1 534 . 1 1 46 46 LYS CA C 13 55.771 0.400 . 1 . . . A 1981 LYS CA . 17907 1 535 . 1 1 46 46 LYS CB C 13 32.240 0.400 . 1 . . . A 1981 LYS CB . 17907 1 536 . 1 1 46 46 LYS CG C 13 25.953 0.400 . 1 . . . A 1981 LYS CG . 17907 1 537 . 1 1 46 46 LYS CD C 13 29.290 0.400 . 1 . . . A 1981 LYS CD . 17907 1 538 . 1 1 46 46 LYS CE C 13 42.200 0.400 . 1 . . . A 1981 LYS CE . 17907 1 539 . 1 1 46 46 LYS N N 15 123.409 0.400 . 1 . . . A 1981 LYS N . 17907 1 540 . 1 1 47 47 PHE H H 1 8.355 0.020 . 1 . . . A 1982 PHE H . 17907 1 541 . 1 1 47 47 PHE HA H 1 4.489 0.020 . 1 . . . A 1982 PHE HA . 17907 1 542 . 1 1 47 47 PHE HB2 H 1 3.059 0.020 . 2 . . . A 1982 PHE HB2 . 17907 1 543 . 1 1 47 47 PHE HB3 H 1 3.389 0.020 . 2 . . . A 1982 PHE HB3 . 17907 1 544 . 1 1 47 47 PHE HD1 H 1 7.301 0.020 . 1 . . . A 1982 PHE HD1 . 17907 1 545 . 1 1 47 47 PHE HD2 H 1 7.301 0.020 . 1 . . . A 1982 PHE HD2 . 17907 1 546 . 1 1 47 47 PHE HE1 H 1 7.614 0.020 . 1 . . . A 1982 PHE HE1 . 17907 1 547 . 1 1 47 47 PHE HE2 H 1 7.614 0.020 . 1 . . . A 1982 PHE HE2 . 17907 1 548 . 1 1 47 47 PHE HZ H 1 7.117 0.020 . 1 . . . A 1982 PHE HZ . 17907 1 549 . 1 1 47 47 PHE C C 13 179.757 0.400 . 1 . . . A 1982 PHE C . 17907 1 550 . 1 1 47 47 PHE CA C 13 59.423 0.400 . 1 . . . A 1982 PHE CA . 17907 1 551 . 1 1 47 47 PHE CB C 13 38.092 0.400 . 1 . . . A 1982 PHE CB . 17907 1 552 . 1 1 47 47 PHE CE1 C 13 132.318 0.400 . 1 . . . A 1982 PHE CE1 . 17907 1 553 . 1 1 47 47 PHE CE2 C 13 132.318 0.400 . 1 . . . A 1982 PHE CE2 . 17907 1 554 . 1 1 47 47 PHE CZ C 13 129.726 0.400 . 1 . . . A 1982 PHE CZ . 17907 1 555 . 1 1 47 47 PHE N N 15 122.353 0.400 . 1 . . . A 1982 PHE N . 17907 1 556 . 1 1 48 48 VAL H H 1 9.059 0.020 . 1 . . . A 1983 VAL H . 17907 1 557 . 1 1 48 48 VAL HA H 1 4.322 0.020 . 1 . . . A 1983 VAL HA . 17907 1 558 . 1 1 48 48 VAL HB H 1 2.243 0.020 . 1 . . . A 1983 VAL HB . 17907 1 559 . 1 1 48 48 VAL HG11 H 1 1.125 0.020 . 1 . . . A 1983 VAL HG11 . 17907 1 560 . 1 1 48 48 VAL HG12 H 1 1.125 0.020 . 1 . . . A 1983 VAL HG12 . 17907 1 561 . 1 1 48 48 VAL HG13 H 1 1.125 0.020 . 1 . . . A 1983 VAL HG13 . 17907 1 562 . 1 1 48 48 VAL HG21 H 1 1.125 0.020 . 1 . . . A 1983 VAL HG21 . 17907 1 563 . 1 1 48 48 VAL HG22 H 1 1.125 0.020 . 1 . . . A 1983 VAL HG22 . 17907 1 564 . 1 1 48 48 VAL HG23 H 1 1.125 0.020 . 1 . . . A 1983 VAL HG23 . 17907 1 565 . 1 1 48 48 VAL C C 13 179.926 0.400 . 1 . . . A 1983 VAL C . 17907 1 566 . 1 1 48 48 VAL CA C 13 65.214 0.400 . 1 . . . A 1983 VAL CA . 17907 1 567 . 1 1 48 48 VAL CG1 C 13 20.788 0.400 . 1 . . . A 1983 VAL CG1 . 17907 1 568 . 1 1 48 48 VAL N N 15 115.207 0.400 . 1 . . . A 1983 VAL N . 17907 1 569 . 1 1 49 49 ASP H H 1 7.225 0.020 . 1 . . . A 1984 ASP H . 17907 1 570 . 1 1 49 49 ASP HA H 1 4.616 0.020 . 1 . . . A 1984 ASP HA . 17907 1 571 . 1 1 49 49 ASP HB2 H 1 2.868 0.020 . 2 . . . A 1984 ASP HB2 . 17907 1 572 . 1 1 49 49 ASP HB3 H 1 2.942 0.020 . 2 . . . A 1984 ASP HB3 . 17907 1 573 . 1 1 49 49 ASP C C 13 178.959 0.400 . 1 . . . A 1984 ASP C . 17907 1 574 . 1 1 49 49 ASP CA C 13 56.767 0.400 . 1 . . . A 1984 ASP CA . 17907 1 575 . 1 1 49 49 ASP CB C 13 40.223 0.400 . 1 . . . A 1984 ASP CB . 17907 1 576 . 1 1 49 49 ASP N N 15 122.860 0.400 . 1 . . . A 1984 ASP N . 17907 1 577 . 1 1 50 50 LEU H H 1 7.684 0.020 . 1 . . . A 1985 LEU H . 17907 1 578 . 1 1 50 50 LEU HA H 1 4.355 0.020 . 1 . . . A 1985 LEU HA . 17907 1 579 . 1 1 50 50 LEU HB2 H 1 1.589 0.020 . 2 . . . A 1985 LEU HB2 . 17907 1 580 . 1 1 50 50 LEU HB3 H 1 2.065 0.020 . 2 . . . A 1985 LEU HB3 . 17907 1 581 . 1 1 50 50 LEU HG H 1 1.038 0.020 . 1 . . . A 1985 LEU HG . 17907 1 582 . 1 1 50 50 LEU HD11 H 1 1.021 0.020 . 1 . . . A 1985 LEU HD11 . 17907 1 583 . 1 1 50 50 LEU HD12 H 1 1.021 0.020 . 1 . . . A 1985 LEU HD12 . 17907 1 584 . 1 1 50 50 LEU HD13 H 1 1.021 0.020 . 1 . . . A 1985 LEU HD13 . 17907 1 585 . 1 1 50 50 LEU HD21 H 1 1.021 0.020 . 1 . . . A 1985 LEU HD21 . 17907 1 586 . 1 1 50 50 LEU HD22 H 1 1.021 0.020 . 1 . . . A 1985 LEU HD22 . 17907 1 587 . 1 1 50 50 LEU HD23 H 1 1.021 0.020 . 1 . . . A 1985 LEU HD23 . 17907 1 588 . 1 1 50 50 LEU C C 13 177.024 0.400 . 1 . . . A 1985 LEU C . 17907 1 589 . 1 1 50 50 LEU CA C 13 55.256 0.400 . 1 . . . A 1985 LEU CA . 17907 1 590 . 1 1 50 50 LEU CB C 13 42.998 0.400 . 1 . . . A 1985 LEU CB . 17907 1 591 . 1 1 50 50 LEU CG C 13 27.060 0.400 . 1 . . . A 1985 LEU CG . 17907 1 592 . 1 1 50 50 LEU CD1 C 13 23.578 0.400 . 1 . . . A 1985 LEU CD1 . 17907 1 593 . 1 1 50 50 LEU CD2 C 13 23.590 0.400 . 1 . . . A 1985 LEU CD2 . 17907 1 594 . 1 1 50 50 LEU N N 15 119.082 0.400 . 1 . . . A 1985 LEU N . 17907 1 595 . 1 1 51 51 GLY H H 1 7.440 0.020 . 1 . . . A 1986 GLY H . 17907 1 596 . 1 1 51 51 GLY HA2 H 1 3.690 0.020 . 2 . . . A 1986 GLY HA2 . 17907 1 597 . 1 1 51 51 GLY HA3 H 1 1.453 0.020 . 2 . . . A 1986 GLY HA3 . 17907 1 598 . 1 1 51 51 GLY C C 13 176.216 0.400 . 1 . . . A 1986 GLY C . 17907 1 599 . 1 1 51 51 GLY CA C 13 44.577 0.400 . 1 . . . A 1986 GLY CA . 17907 1 600 . 1 1 51 51 GLY N N 15 102.949 0.400 . 1 . . . A 1986 GLY N . 17907 1 601 . 1 1 52 52 LEU H H 1 7.859 0.020 . 1 . . . A 1987 LEU H . 17907 1 602 . 1 1 52 52 LEU HA H 1 3.973 0.020 . 1 . . . A 1987 LEU HA . 17907 1 603 . 1 1 52 52 LEU HB2 H 1 1.044 0.020 . 2 . . . A 1987 LEU HB2 . 17907 1 604 . 1 1 52 52 LEU HB3 H 1 1.711 0.020 . 2 . . . A 1987 LEU HB3 . 17907 1 605 . 1 1 52 52 LEU HG H 1 0.866 0.020 . 1 . . . A 1987 LEU HG . 17907 1 606 . 1 1 52 52 LEU HD11 H 1 0.692 0.020 . 1 . . . A 1987 LEU HD11 . 17907 1 607 . 1 1 52 52 LEU HD12 H 1 0.692 0.020 . 1 . . . A 1987 LEU HD12 . 17907 1 608 . 1 1 52 52 LEU HD13 H 1 0.692 0.020 . 1 . . . A 1987 LEU HD13 . 17907 1 609 . 1 1 52 52 LEU HD21 H 1 0.692 0.020 . 1 . . . A 1987 LEU HD21 . 17907 1 610 . 1 1 52 52 LEU HD22 H 1 0.692 0.020 . 1 . . . A 1987 LEU HD22 . 17907 1 611 . 1 1 52 52 LEU HD23 H 1 0.692 0.020 . 1 . . . A 1987 LEU HD23 . 17907 1 612 . 1 1 52 52 LEU C C 13 174.733 0.400 . 1 . . . A 1987 LEU C . 17907 1 613 . 1 1 52 52 LEU CA C 13 56.798 0.400 . 1 . . . A 1987 LEU CA . 17907 1 614 . 1 1 52 52 LEU CB C 13 43.087 0.400 . 1 . . . A 1987 LEU CB . 17907 1 615 . 1 1 52 52 LEU CG C 13 27.068 0.400 . 1 . . . A 1987 LEU CG . 17907 1 616 . 1 1 52 52 LEU CD1 C 13 25.425 0.400 . 1 . . . A 1987 LEU CD1 . 17907 1 617 . 1 1 52 52 LEU CD2 C 13 25.426 0.400 . 1 . . . A 1987 LEU CD2 . 17907 1 618 . 1 1 52 52 LEU N N 15 123.186 0.400 . 1 . . . A 1987 LEU N . 17907 1 619 . 1 1 53 53 ASP H H 1 7.605 0.020 . 1 . . . A 1988 ASP H . 17907 1 620 . 1 1 53 53 ASP HA H 1 4.989 0.020 . 1 . . . A 1988 ASP HA . 17907 1 621 . 1 1 53 53 ASP HB2 H 1 2.715 0.020 . 2 . . . A 1988 ASP HB2 . 17907 1 622 . 1 1 53 53 ASP HB3 H 1 3.250 0.020 . 2 . . . A 1988 ASP HB3 . 17907 1 623 . 1 1 53 53 ASP C C 13 174.684 0.400 . 1 . . . A 1988 ASP C . 17907 1 624 . 1 1 53 53 ASP CA C 13 52.417 0.400 . 1 . . . A 1988 ASP CA . 17907 1 625 . 1 1 53 53 ASP CB C 13 42.690 0.400 . 1 . . . A 1988 ASP CB . 17907 1 626 . 1 1 53 53 ASP N N 15 128.699 0.400 . 1 . . . A 1988 ASP N . 17907 1 627 . 1 1 54 54 SRA H1 H 1 8.977 0.020 . 1 . . . A 1989 SER H . 17907 1 628 . 2 2 1 1 PNS H281 H 1 3.753 0.020 . 1 . . . A 2100 PNS H281 . 17907 1 629 . 3 3 1 1 MAH H61 H 1 1.295 0.020 . 1 . . . A 2200 MAH H61 . 17907 1 630 . 1 1 54 54 SRA HA H 1 4.378 0.020 . 1 . . . A 1989 SER HA . 17907 1 631 . 2 2 1 1 PNS H282 H 1 3.434 0.020 . 1 . . . A 2100 PNS H282 . 17907 1 632 . 3 3 1 1 MAH H62 H 1 1.295 0.020 . 1 . . . A 2200 MAH H62 . 17907 1 633 . 1 1 54 54 SRA HB2 H 1 4.199 0.020 . 1 . . . A 1989 SER HB2 . 17907 1 634 . 2 2 1 1 PNS H301 H 1 0.873 0.020 . 1 . . . A 2100 PNS H301 . 17907 1 635 . 3 3 1 1 MAH H63 H 1 1.295 0.020 . 1 . . . A 2200 MAH H63 . 17907 1 636 . 1 1 54 54 SRA HB3 H 1 4.235 0.020 . 1 . . . A 1989 SER HB3 . 17907 1 637 . 2 2 1 1 PNS H302 H 1 0.873 0.020 . 1 . . . A 2100 PNS H302 . 17907 1 638 . 2 2 1 1 PNS H303 H 1 0.873 0.020 . 1 . . . A 2100 PNS H303 . 17907 1 639 . 1 1 54 54 SRA C C 13 176.928 0.400 . 1 . . . A 1989 SER C . 17907 1 640 . 1 1 54 54 SRA CA C 13 60.151 0.400 . 1 . . . A 1989 SER CA . 17907 1 641 . 2 2 1 1 PNS H311 H 1 0.925 0.020 . 1 . . . A 2100 PNS H311 . 17907 1 642 . 1 1 54 54 SRA CB C 13 66.350 0.400 . 1 . . . A 1989 SER CB . 17907 1 643 . 2 2 1 1 PNS H312 H 1 0.925 0.020 . 1 . . . A 2100 PNS H312 . 17907 1 644 . 1 1 54 54 SRA N N 15 113.458 0.400 . 1 . . . A 1989 SER N . 17907 1 645 . 2 2 1 1 PNS H313 H 1 0.927 0.020 . 1 . . . A 2100 PNS H313 . 17907 1 646 . 2 2 1 1 PNS H32 H 1 4.014 0.020 . 1 . . . A 2100 PNS H32 . 17907 1 647 . 2 2 1 1 PNS H36 H 1 8.030 0.020 . 1 . . . A 2100 PNS H36 . 17907 1 648 . 2 2 1 1 PNS H371 H 1 3.464 0.020 . 1 . . . A 2100 PNS H371 . 17907 1 649 . 2 2 1 1 PNS H372 H 1 3.462 0.020 . 1 . . . A 2100 PNS H372 . 17907 1 650 . 2 2 1 1 PNS H381 H 1 2.441 0.020 . 1 . . . A 2100 PNS H381 . 17907 1 651 . 2 2 1 1 PNS H382 H 1 2.435 0.020 . 1 . . . A 2100 PNS H382 . 17907 1 652 . 2 2 1 1 PNS H41 H 1 8.245 0.020 . 1 . . . A 2100 PNS H41 . 17907 1 653 . 2 2 1 1 PNS H421 H 1 3.322 0.020 . 1 . . . A 2100 PNS H421 . 17907 1 654 . 2 2 1 1 PNS H422 H 1 3.308 0.020 . 1 . . . A 2100 PNS H422 . 17907 1 655 . 2 2 1 1 PNS H431 H 1 2.974 0.020 . 1 . . . A 2100 PNS H431 . 17907 1 656 . 2 2 1 1 PNS H432 H 1 2.990 0.020 . 1 . . . A 2100 PNS H432 . 17907 1 657 . 1 1 55 55 ILE H H 1 7.956 0.020 . 1 . . . A 1990 ILE H . 17907 1 658 . 1 1 55 55 ILE HA H 1 3.887 0.020 . 1 . . . A 1990 ILE HA . 17907 1 659 . 1 1 55 55 ILE HB H 1 2.171 0.020 . 1 . . . A 1990 ILE HB . 17907 1 660 . 1 1 55 55 ILE HG12 H 1 1.232 0.020 . 2 . . . A 1990 ILE HG12 . 17907 1 661 . 1 1 55 55 ILE HG13 H 1 1.660 0.020 . 2 . . . A 1990 ILE HG13 . 17907 1 662 . 1 1 55 55 ILE HG21 H 1 0.964 0.020 . 1 . . . A 1990 ILE HG21 . 17907 1 663 . 1 1 55 55 ILE HG22 H 1 0.964 0.020 . 1 . . . A 1990 ILE HG22 . 17907 1 664 . 1 1 55 55 ILE HG23 H 1 0.964 0.020 . 1 . . . A 1990 ILE HG23 . 17907 1 665 . 1 1 55 55 ILE HD11 H 1 0.919 0.020 . 1 . . . A 1990 ILE HD11 . 17907 1 666 . 1 1 55 55 ILE HD12 H 1 0.919 0.020 . 1 . . . A 1990 ILE HD12 . 17907 1 667 . 1 1 55 55 ILE HD13 H 1 0.919 0.020 . 1 . . . A 1990 ILE HD13 . 17907 1 668 . 1 1 55 55 ILE C C 13 175.653 0.400 . 1 . . . A 1990 ILE C . 17907 1 669 . 1 1 55 55 ILE CA C 13 64.578 0.400 . 1 . . . A 1990 ILE CA . 17907 1 670 . 1 1 55 55 ILE CB C 13 37.598 0.400 . 1 . . . A 1990 ILE CB . 17907 1 671 . 1 1 55 55 ILE CG1 C 13 28.793 0.400 . 1 . . . A 1990 ILE CG1 . 17907 1 672 . 1 1 55 55 ILE CG2 C 13 17.374 0.400 . 1 . . . A 1990 ILE CG2 . 17907 1 673 . 1 1 55 55 ILE CD1 C 13 12.616 0.400 . 1 . . . A 1990 ILE CD1 . 17907 1 674 . 1 1 55 55 ILE N N 15 124.062 0.400 . 1 . . . A 1990 ILE N . 17907 1 675 . 1 1 56 56 VAL H H 1 8.805 0.020 . 1 . . . A 1991 VAL H . 17907 1 676 . 1 1 56 56 VAL HA H 1 3.828 0.020 . 1 . . . A 1991 VAL HA . 17907 1 677 . 1 1 56 56 VAL HB H 1 1.988 0.020 . 1 . . . A 1991 VAL HB . 17907 1 678 . 1 1 56 56 VAL HG11 H 1 1.189 0.020 . 2 . . . A 1991 VAL HG11 . 17907 1 679 . 1 1 56 56 VAL HG12 H 1 1.189 0.020 . 2 . . . A 1991 VAL HG12 . 17907 1 680 . 1 1 56 56 VAL HG13 H 1 1.189 0.020 . 2 . . . A 1991 VAL HG13 . 17907 1 681 . 1 1 56 56 VAL HG21 H 1 0.891 0.020 . 2 . . . A 1991 VAL HG21 . 17907 1 682 . 1 1 56 56 VAL HG22 H 1 0.891 0.020 . 2 . . . A 1991 VAL HG22 . 17907 1 683 . 1 1 56 56 VAL HG23 H 1 0.891 0.020 . 2 . . . A 1991 VAL HG23 . 17907 1 684 . 1 1 56 56 VAL C C 13 178.817 0.400 . 1 . . . A 1991 VAL C . 17907 1 685 . 1 1 56 56 VAL CA C 13 66.080 0.400 . 1 . . . A 1991 VAL CA . 17907 1 686 . 1 1 56 56 VAL CB C 13 31.797 0.400 . 1 . . . A 1991 VAL CB . 17907 1 687 . 1 1 56 56 VAL CG1 C 13 23.531 0.400 . 1 . . . A 1991 VAL CG1 . 17907 1 688 . 1 1 56 56 VAL CG2 C 13 22.180 0.400 . 1 . . . A 1991 VAL CG2 . 17907 1 689 . 1 1 56 56 VAL N N 15 123.068 0.400 . 1 . . . A 1991 VAL N . 17907 1 690 . 1 1 57 57 GLY H H 1 8.767 0.020 . 1 . . . A 1992 GLY H . 17907 1 691 . 1 1 57 57 GLY HA2 H 1 3.824 0.020 . 2 . . . A 1992 GLY HA2 . 17907 1 692 . 1 1 57 57 GLY HA3 H 1 4.026 0.020 . 2 . . . A 1992 GLY HA3 . 17907 1 693 . 1 1 57 57 GLY C C 13 178.968 0.400 . 1 . . . A 1992 GLY C . 17907 1 694 . 1 1 57 57 GLY CA C 13 48.021 0.400 . 1 . . . A 1992 GLY CA . 17907 1 695 . 1 1 57 57 GLY N N 15 107.482 0.400 . 1 . . . A 1992 GLY N . 17907 1 696 . 1 1 58 58 VAL H H 1 7.733 0.020 . 1 . . . A 1993 VAL H . 17907 1 697 . 1 1 58 58 VAL HA H 1 3.704 0.020 . 1 . . . A 1993 VAL HA . 17907 1 698 . 1 1 58 58 VAL HB H 1 2.319 0.020 . 1 . . . A 1993 VAL HB . 17907 1 699 . 1 1 58 58 VAL HG11 H 1 1.027 0.020 . 2 . . . A 1993 VAL HG11 . 17907 1 700 . 1 1 58 58 VAL HG12 H 1 1.027 0.020 . 2 . . . A 1993 VAL HG12 . 17907 1 701 . 1 1 58 58 VAL HG13 H 1 1.027 0.020 . 2 . . . A 1993 VAL HG13 . 17907 1 702 . 1 1 58 58 VAL HG21 H 1 1.164 0.020 . 2 . . . A 1993 VAL HG21 . 17907 1 703 . 1 1 58 58 VAL HG22 H 1 1.164 0.020 . 2 . . . A 1993 VAL HG22 . 17907 1 704 . 1 1 58 58 VAL HG23 H 1 1.164 0.020 . 2 . . . A 1993 VAL HG23 . 17907 1 705 . 1 1 58 58 VAL C C 13 176.449 0.400 . 1 . . . A 1993 VAL C . 17907 1 706 . 1 1 58 58 VAL CA C 13 67.480 0.400 . 1 . . . A 1993 VAL CA . 17907 1 707 . 1 1 58 58 VAL CB C 13 31.813 0.400 . 1 . . . A 1993 VAL CB . 17907 1 708 . 1 1 58 58 VAL CG1 C 13 21.293 0.400 . 1 . . . A 1993 VAL CG1 . 17907 1 709 . 1 1 58 58 VAL CG2 C 13 23.442 0.400 . 1 . . . A 1993 VAL CG2 . 17907 1 710 . 1 1 58 58 VAL N N 15 123.925 0.400 . 1 . . . A 1993 VAL N . 17907 1 711 . 1 1 59 59 GLU H H 1 7.665 0.020 . 1 . . . A 1994 GLU H . 17907 1 712 . 1 1 59 59 GLU HA H 1 4.134 0.020 . 1 . . . A 1994 GLU HA . 17907 1 713 . 1 1 59 59 GLU HB2 H 1 2.185 0.020 . 2 . . . A 1994 GLU HB2 . 17907 1 714 . 1 1 59 59 GLU HB3 H 1 2.317 0.020 . 2 . . . A 1994 GLU HB3 . 17907 1 715 . 1 1 59 59 GLU HG2 H 1 2.315 0.020 . 2 . . . A 1994 GLU HG2 . 17907 1 716 . 1 1 59 59 GLU HG3 H 1 2.520 0.020 . 2 . . . A 1994 GLU HG3 . 17907 1 717 . 1 1 59 59 GLU C C 13 178.636 0.400 . 1 . . . A 1994 GLU C . 17907 1 718 . 1 1 59 59 GLU CA C 13 59.677 0.400 . 1 . . . A 1994 GLU CA . 17907 1 719 . 1 1 59 59 GLU CB C 13 29.356 0.400 . 1 . . . A 1994 GLU CB . 17907 1 720 . 1 1 59 59 GLU CG C 13 36.108 0.400 . 1 . . . A 1994 GLU CG . 17907 1 721 . 1 1 59 59 GLU N N 15 121.665 0.400 . 1 . . . A 1994 GLU N . 17907 1 722 . 1 1 60 60 TRP H H 1 9.484 0.020 . 1 . . . A 1995 TRP H . 17907 1 723 . 1 1 60 60 TRP HA H 1 4.979 0.020 . 1 . . . A 1995 TRP HA . 17907 1 724 . 1 1 60 60 TRP HB2 H 1 2.952 0.020 . 2 . . . A 1995 TRP HB2 . 17907 1 725 . 1 1 60 60 TRP HB3 H 1 3.260 0.020 . 2 . . . A 1995 TRP HB3 . 17907 1 726 . 1 1 60 60 TRP HD1 H 1 7.026 0.020 . 1 . . . A 1995 TRP HD1 . 17907 1 727 . 1 1 60 60 TRP HE3 H 1 6.911 0.020 . 1 . . . A 1995 TRP HE3 . 17907 1 728 . 1 1 60 60 TRP HZ2 H 1 7.232 0.020 . 1 . . . A 1995 TRP HZ2 . 17907 1 729 . 1 1 60 60 TRP HZ3 H 1 5.257 0.020 . 1 . . . A 1995 TRP HZ3 . 17907 1 730 . 1 1 60 60 TRP HH2 H 1 6.420 0.020 . 1 . . . A 1995 TRP HH2 . 17907 1 731 . 1 1 60 60 TRP C C 13 179.403 0.400 . 1 . . . A 1995 TRP C . 17907 1 732 . 1 1 60 60 TRP CA C 13 57.640 0.400 . 1 . . . A 1995 TRP CA . 17907 1 733 . 1 1 60 60 TRP CB C 13 28.447 0.400 . 1 . . . A 1995 TRP CB . 17907 1 734 . 1 1 60 60 TRP CD1 C 13 125.842 0.400 . 1 . . . A 1995 TRP CD1 . 17907 1 735 . 1 1 60 60 TRP CE3 C 13 120.022 0.400 . 1 . . . A 1995 TRP CE3 . 17907 1 736 . 1 1 60 60 TRP CZ2 C 13 113.509 0.400 . 1 . . . A 1995 TRP CZ2 . 17907 1 737 . 1 1 60 60 TRP CZ3 C 13 121.060 0.400 . 1 . . . A 1995 TRP CZ3 . 17907 1 738 . 1 1 60 60 TRP CH2 C 13 124.022 0.400 . 1 . . . A 1995 TRP CH2 . 17907 1 739 . 1 1 60 60 TRP N N 15 121.461 0.400 . 1 . . . A 1995 TRP N . 17907 1 740 . 1 1 61 61 THR H H 1 8.230 0.020 . 1 . . . A 1996 THR H . 17907 1 741 . 1 1 61 61 THR HA H 1 3.290 0.020 . 1 . . . A 1996 THR HA . 17907 1 742 . 1 1 61 61 THR HG21 H 1 0.821 0.020 . 1 . . . A 1996 THR HG21 . 17907 1 743 . 1 1 61 61 THR HG22 H 1 0.821 0.020 . 1 . . . A 1996 THR HG22 . 17907 1 744 . 1 1 61 61 THR HG23 H 1 0.821 0.020 . 1 . . . A 1996 THR HG23 . 17907 1 745 . 1 1 61 61 THR C C 13 177.991 0.400 . 1 . . . A 1996 THR C . 17907 1 746 . 1 1 61 61 THR CA C 13 68.870 0.400 . 1 . . . A 1996 THR CA . 17907 1 747 . 1 1 61 61 THR CB C 13 67.792 0.400 . 1 . . . A 1996 THR CB . 17907 1 748 . 1 1 61 61 THR CG2 C 13 21.380 0.400 . 1 . . . A 1996 THR CG2 . 17907 1 749 . 1 1 61 61 THR N N 15 115.207 0.400 . 1 . . . A 1996 THR N . 17907 1 750 . 1 1 62 62 THR H H 1 7.805 0.020 . 1 . . . A 1997 THR H . 17907 1 751 . 1 1 62 62 THR HA H 1 3.983 0.020 . 1 . . . A 1997 THR HA . 17907 1 752 . 1 1 62 62 THR HG21 H 1 1.266 0.020 . 1 . . . A 1997 THR HG21 . 17907 1 753 . 1 1 62 62 THR HG22 H 1 1.266 0.020 . 1 . . . A 1997 THR HG22 . 17907 1 754 . 1 1 62 62 THR HG23 H 1 1.266 0.020 . 1 . . . A 1997 THR HG23 . 17907 1 755 . 1 1 62 62 THR C C 13 175.782 0.400 . 1 . . . A 1997 THR C . 17907 1 756 . 1 1 62 62 THR CA C 13 67.510 0.400 . 1 . . . A 1997 THR CA . 17907 1 757 . 1 1 62 62 THR CB C 13 68.416 0.400 . 1 . . . A 1997 THR CB . 17907 1 758 . 1 1 62 62 THR CG2 C 13 21.776 0.400 . 1 . . . A 1997 THR CG2 . 17907 1 759 . 1 1 62 62 THR N N 15 117.804 0.400 . 1 . . . A 1997 THR N . 17907 1 760 . 1 1 63 63 THR H H 1 8.122 0.020 . 1 . . . A 1998 THR H . 17907 1 761 . 1 1 63 63 THR HA H 1 3.954 0.020 . 1 . . . A 1998 THR HA . 17907 1 762 . 1 1 63 63 THR HG21 H 1 1.224 0.020 . 1 . . . A 1998 THR HG21 . 17907 1 763 . 1 1 63 63 THR HG22 H 1 1.224 0.020 . 1 . . . A 1998 THR HG22 . 17907 1 764 . 1 1 63 63 THR HG23 H 1 1.224 0.020 . 1 . . . A 1998 THR HG23 . 17907 1 765 . 1 1 63 63 THR C C 13 176.106 0.400 . 1 . . . A 1998 THR C . 17907 1 766 . 1 1 63 63 THR CA C 13 67.290 0.400 . 1 . . . A 1998 THR CA . 17907 1 767 . 1 1 63 63 THR CB C 13 68.471 0.400 . 1 . . . A 1998 THR CB . 17907 1 768 . 1 1 63 63 THR CG2 C 13 21.974 0.400 . 1 . . . A 1998 THR CG2 . 17907 1 769 . 1 1 63 63 THR N N 15 122.223 0.400 . 1 . . . A 1998 THR N . 17907 1 770 . 1 1 64 64 ILE H H 1 9.302 0.020 . 1 . . . A 1999 ILE H . 17907 1 771 . 1 1 64 64 ILE HA H 1 3.366 0.020 . 1 . . . A 1999 ILE HA . 17907 1 772 . 1 1 64 64 ILE HB H 1 1.641 0.020 . 1 . . . A 1999 ILE HB . 17907 1 773 . 1 1 64 64 ILE HG12 H 1 1.225 0.020 . 1 . . . A 1999 ILE HG12 . 17907 1 774 . 1 1 64 64 ILE HG13 H 1 1.225 0.020 . 1 . . . A 1999 ILE HG13 . 17907 1 775 . 1 1 64 64 ILE HG21 H 1 0.754 0.020 . 1 . . . A 1999 ILE HG21 . 17907 1 776 . 1 1 64 64 ILE HG22 H 1 0.754 0.020 . 1 . . . A 1999 ILE HG22 . 17907 1 777 . 1 1 64 64 ILE HG23 H 1 0.754 0.020 . 1 . . . A 1999 ILE HG23 . 17907 1 778 . 1 1 64 64 ILE HD11 H 1 -0.630 0.020 . 1 . . . A 1999 ILE HD11 . 17907 1 779 . 1 1 64 64 ILE HD12 H 1 -0.630 0.020 . 1 . . . A 1999 ILE HD12 . 17907 1 780 . 1 1 64 64 ILE HD13 H 1 -0.630 0.020 . 1 . . . A 1999 ILE HD13 . 17907 1 781 . 1 1 64 64 ILE C C 13 177.893 0.400 . 1 . . . A 1999 ILE C . 17907 1 782 . 1 1 64 64 ILE CA C 13 67.203 0.400 . 1 . . . A 1999 ILE CA . 17907 1 783 . 1 1 64 64 ILE CB C 13 38.400 0.400 . 1 . . . A 1999 ILE CB . 17907 1 784 . 1 1 64 64 ILE CG1 C 13 28.616 0.400 . 1 . . . A 1999 ILE CG1 . 17907 1 785 . 1 1 64 64 ILE CG2 C 13 17.747 0.400 . 1 . . . A 1999 ILE CG2 . 17907 1 786 . 1 1 64 64 ILE CD1 C 13 12.315 0.400 . 1 . . . A 1999 ILE CD1 . 17907 1 787 . 1 1 64 64 ILE N N 15 128.592 0.400 . 1 . . . A 1999 ILE N . 17907 1 788 . 1 1 65 65 ASN H H 1 8.672 0.020 . 1 . . . A 2000 ASN H . 17907 1 789 . 1 1 65 65 ASN HA H 1 4.342 0.020 . 1 . . . A 2000 ASN HA . 17907 1 790 . 1 1 65 65 ASN HB2 H 1 2.952 0.020 . 2 . . . A 2000 ASN HB2 . 17907 1 791 . 1 1 65 65 ASN HB3 H 1 3.019 0.020 . 2 . . . A 2000 ASN HB3 . 17907 1 792 . 1 1 65 65 ASN HD21 H 1 7.540 0.020 . 2 . . . A 2000 ASN HD21 . 17907 1 793 . 1 1 65 65 ASN HD22 H 1 7.215 0.020 . 2 . . . A 2000 ASN HD22 . 17907 1 794 . 1 1 65 65 ASN C C 13 178.195 0.400 . 1 . . . A 2000 ASN C . 17907 1 795 . 1 1 65 65 ASN CA C 13 56.105 0.400 . 1 . . . A 2000 ASN CA . 17907 1 796 . 1 1 65 65 ASN CB C 13 37.364 0.400 . 1 . . . A 2000 ASN CB . 17907 1 797 . 1 1 65 65 ASN N N 15 119.937 0.400 . 1 . . . A 2000 ASN N . 17907 1 798 . 1 1 65 65 ASN ND2 N 15 106.462 0.400 . 1 . . . A 2000 ASN ND2 . 17907 1 799 . 1 1 66 66 GLN H H 1 8.305 0.020 . 1 . . . A 2001 GLN H . 17907 1 800 . 1 1 66 66 GLN HA H 1 4.212 0.020 . 1 . . . A 2001 GLN HA . 17907 1 801 . 1 1 66 66 GLN HB2 H 1 2.125 0.020 . 2 . . . A 2001 GLN HB2 . 17907 1 802 . 1 1 66 66 GLN HB3 H 1 2.228 0.020 . 2 . . . A 2001 GLN HB3 . 17907 1 803 . 1 1 66 66 GLN HG2 H 1 2.460 0.020 . 2 . . . A 2001 GLN HG2 . 17907 1 804 . 1 1 66 66 GLN HG3 H 1 2.609 0.020 . 2 . . . A 2001 GLN HG3 . 17907 1 805 . 1 1 66 66 GLN HE21 H 1 7.451 0.020 . 2 . . . A 2001 GLN HE21 . 17907 1 806 . 1 1 66 66 GLN HE22 H 1 6.852 0.020 . 2 . . . A 2001 GLN HE22 . 17907 1 807 . 1 1 66 66 GLN C C 13 178.283 0.400 . 1 . . . A 2001 GLN C . 17907 1 808 . 1 1 66 66 GLN CA C 13 57.953 0.400 . 1 . . . A 2001 GLN CA . 17907 1 809 . 1 1 66 66 GLN CB C 13 28.743 0.400 . 1 . . . A 2001 GLN CB . 17907 1 810 . 1 1 66 66 GLN CG C 13 34.077 0.400 . 1 . . . A 2001 GLN CG . 17907 1 811 . 1 1 66 66 GLN N N 15 118.117 0.400 . 1 . . . A 2001 GLN N . 17907 1 812 . 1 1 66 66 GLN NE2 N 15 111.326 0.400 . 1 . . . A 2001 GLN NE2 . 17907 1 813 . 1 1 67 67 THR H H 1 8.127 0.020 . 1 . . . A 2002 THR H . 17907 1 814 . 1 1 67 67 THR HA H 1 3.706 0.020 . 1 . . . A 2002 THR HA . 17907 1 815 . 1 1 67 67 THR HB H 1 3.992 0.020 . 1 . . . A 2002 THR HB . 17907 1 816 . 1 1 67 67 THR HG21 H 1 0.334 0.020 . 1 . . . A 2002 THR HG21 . 17907 1 817 . 1 1 67 67 THR HG22 H 1 0.334 0.020 . 1 . . . A 2002 THR HG22 . 17907 1 818 . 1 1 67 67 THR HG23 H 1 0.334 0.020 . 1 . . . A 2002 THR HG23 . 17907 1 819 . 1 1 67 67 THR C C 13 177.913 0.400 . 1 . . . A 2002 THR C . 17907 1 820 . 1 1 67 67 THR CA C 13 66.857 0.400 . 1 . . . A 2002 THR CA . 17907 1 821 . 1 1 67 67 THR CB C 13 69.044 0.400 . 1 . . . A 2002 THR CB . 17907 1 822 . 1 1 67 67 THR CG2 C 13 19.836 0.400 . 1 . . . A 2002 THR CG2 . 17907 1 823 . 1 1 67 67 THR N N 15 116.957 0.400 . 1 . . . A 2002 THR N . 17907 1 824 . 1 1 68 68 TYR H H 1 7.761 0.020 . 1 . . . A 2003 TYR H . 17907 1 825 . 1 1 68 68 TYR HA H 1 4.675 0.020 . 1 . . . A 2003 TYR HA . 17907 1 826 . 1 1 68 68 TYR HB2 H 1 2.278 0.020 . 2 . . . A 2003 TYR HB2 . 17907 1 827 . 1 1 68 68 TYR HB3 H 1 3.375 0.020 . 2 . . . A 2003 TYR HB3 . 17907 1 828 . 1 1 68 68 TYR HD1 H 1 7.045 0.020 . 1 . . . A 2003 TYR HD1 . 17907 1 829 . 1 1 68 68 TYR HD2 H 1 7.045 0.020 . 1 . . . A 2003 TYR HD2 . 17907 1 830 . 1 1 68 68 TYR HE1 H 1 6.617 0.020 . 1 . . . A 2003 TYR HE1 . 17907 1 831 . 1 1 68 68 TYR HE2 H 1 6.617 0.020 . 1 . . . A 2003 TYR HE2 . 17907 1 832 . 1 1 68 68 TYR C C 13 175.365 0.400 . 1 . . . A 2003 TYR C . 17907 1 833 . 1 1 68 68 TYR CA C 13 58.708 0.400 . 1 . . . A 2003 TYR CA . 17907 1 834 . 1 1 68 68 TYR CB C 13 40.006 0.400 . 1 . . . A 2003 TYR CB . 17907 1 835 . 1 1 68 68 TYR CD1 C 13 132.378 0.400 . 1 . . . A 2003 TYR CD1 . 17907 1 836 . 1 1 68 68 TYR CD2 C 13 132.378 0.400 . 1 . . . A 2003 TYR CD2 . 17907 1 837 . 1 1 68 68 TYR CE1 C 13 117.345 0.400 . 1 . . . A 2003 TYR CE1 . 17907 1 838 . 1 1 68 68 TYR CE2 C 13 117.345 0.400 . 1 . . . A 2003 TYR CE2 . 17907 1 839 . 1 1 68 68 TYR N N 15 115.442 0.400 . 1 . . . A 2003 TYR N . 17907 1 840 . 1 1 69 69 ASN H H 1 7.875 0.020 . 1 . . . A 2004 ASN H . 17907 1 841 . 1 1 69 69 ASN HA H 1 4.547 0.020 . 1 . . . A 2004 ASN HA . 17907 1 842 . 1 1 69 69 ASN HB2 H 1 2.712 0.020 . 2 . . . A 2004 ASN HB2 . 17907 1 843 . 1 1 69 69 ASN HB3 H 1 3.191 0.020 . 2 . . . A 2004 ASN HB3 . 17907 1 844 . 1 1 69 69 ASN HD21 H 1 7.620 0.020 . 2 . . . A 2004 ASN HD21 . 17907 1 845 . 1 1 69 69 ASN HD22 H 1 6.829 0.020 . 2 . . . A 2004 ASN HD22 . 17907 1 846 . 1 1 69 69 ASN C C 13 174.246 0.400 . 1 . . . A 2004 ASN C . 17907 1 847 . 1 1 69 69 ASN CA C 13 54.250 0.400 . 1 . . . A 2004 ASN CA . 17907 1 848 . 1 1 69 69 ASN CB C 13 36.619 0.400 . 1 . . . A 2004 ASN CB . 17907 1 849 . 1 1 69 69 ASN N N 15 119.232 0.400 . 1 . . . A 2004 ASN N . 17907 1 850 . 1 1 69 69 ASN ND2 N 15 112.286 0.400 . 1 . . . A 2004 ASN ND2 . 17907 1 851 . 1 1 70 70 LEU H H 1 8.018 0.020 . 1 . . . A 2005 LEU H . 17907 1 852 . 1 1 70 70 LEU HA H 1 4.677 0.020 . 1 . . . A 2005 LEU HA . 17907 1 853 . 1 1 70 70 LEU HB2 H 1 1.547 0.020 . 2 . . . A 2005 LEU HB2 . 17907 1 854 . 1 1 70 70 LEU HB3 H 1 1.997 0.020 . 2 . . . A 2005 LEU HB3 . 17907 1 855 . 1 1 70 70 LEU HG H 1 0.709 0.020 . 1 . . . A 2005 LEU HG . 17907 1 856 . 1 1 70 70 LEU HD11 H 1 0.772 0.020 . 1 . . . A 2005 LEU HD11 . 17907 1 857 . 1 1 70 70 LEU HD12 H 1 0.772 0.020 . 1 . . . A 2005 LEU HD12 . 17907 1 858 . 1 1 70 70 LEU HD13 H 1 0.772 0.020 . 1 . . . A 2005 LEU HD13 . 17907 1 859 . 1 1 70 70 LEU HD21 H 1 0.772 0.020 . 1 . . . A 2005 LEU HD21 . 17907 1 860 . 1 1 70 70 LEU HD22 H 1 0.772 0.020 . 1 . . . A 2005 LEU HD22 . 17907 1 861 . 1 1 70 70 LEU HD23 H 1 0.772 0.020 . 1 . . . A 2005 LEU HD23 . 17907 1 862 . 1 1 70 70 LEU C C 13 174.406 0.400 . 1 . . . A 2005 LEU C . 17907 1 863 . 1 1 70 70 LEU CA C 13 52.756 0.400 . 1 . . . A 2005 LEU CA . 17907 1 864 . 1 1 70 70 LEU CB C 13 45.775 0.400 . 1 . . . A 2005 LEU CB . 17907 1 865 . 1 1 70 70 LEU CG C 13 26.606 0.400 . 1 . . . A 2005 LEU CG . 17907 1 866 . 1 1 70 70 LEU CD1 C 13 22.834 0.400 . 1 . . . A 2005 LEU CD1 . 17907 1 867 . 1 1 70 70 LEU N N 15 116.975 0.400 . 1 . . . A 2005 LEU N . 17907 1 868 . 1 1 71 71 ASN H H 1 8.385 0.020 . 1 . . . A 2006 ASN H . 17907 1 869 . 1 1 71 71 ASN HA H 1 4.832 0.020 . 1 . . . A 2006 ASN HA . 17907 1 870 . 1 1 71 71 ASN HB2 H 1 2.446 0.020 . 2 . . . A 2006 ASN HB2 . 17907 1 871 . 1 1 71 71 ASN HB3 H 1 2.731 0.020 . 2 . . . A 2006 ASN HB3 . 17907 1 872 . 1 1 71 71 ASN HD21 H 1 7.551 0.020 . 2 . . . A 2006 ASN HD21 . 17907 1 873 . 1 1 71 71 ASN HD22 H 1 6.807 0.020 . 2 . . . A 2006 ASN HD22 . 17907 1 874 . 1 1 71 71 ASN C C 13 175.415 0.400 . 1 . . . A 2006 ASN C . 17907 1 875 . 1 1 71 71 ASN CA C 13 51.882 0.400 . 1 . . . A 2006 ASN CA . 17907 1 876 . 1 1 71 71 ASN CB C 13 38.996 0.400 . 1 . . . A 2006 ASN CB . 17907 1 877 . 1 1 71 71 ASN N N 15 119.363 0.400 . 1 . . . A 2006 ASN N . 17907 1 878 . 1 1 71 71 ASN ND2 N 15 112.272 0.400 . 1 . . . A 2006 ASN ND2 . 17907 1 879 . 1 1 72 72 LEU H H 1 9.305 0.020 . 1 . . . A 2007 LEU H . 17907 1 880 . 1 1 72 72 LEU HA H 1 4.201 0.020 . 1 . . . A 2007 LEU HA . 17907 1 881 . 1 1 72 72 LEU HB2 H 1 1.339 0.020 . 2 . . . A 2007 LEU HB2 . 17907 1 882 . 1 1 72 72 LEU HB3 H 1 1.765 0.020 . 2 . . . A 2007 LEU HB3 . 17907 1 883 . 1 1 72 72 LEU HG H 1 1.882 0.020 . 1 . . . A 2007 LEU HG . 17907 1 884 . 1 1 72 72 LEU HD11 H 1 0.778 0.020 . 2 . . . A 2007 LEU HD11 . 17907 1 885 . 1 1 72 72 LEU HD12 H 1 0.778 0.020 . 2 . . . A 2007 LEU HD12 . 17907 1 886 . 1 1 72 72 LEU HD13 H 1 0.778 0.020 . 2 . . . A 2007 LEU HD13 . 17907 1 887 . 1 1 72 72 LEU HD21 H 1 0.895 0.020 . 2 . . . A 2007 LEU HD21 . 17907 1 888 . 1 1 72 72 LEU HD22 H 1 0.895 0.020 . 2 . . . A 2007 LEU HD22 . 17907 1 889 . 1 1 72 72 LEU HD23 H 1 0.895 0.020 . 2 . . . A 2007 LEU HD23 . 17907 1 890 . 1 1 72 72 LEU C C 13 175.534 0.400 . 1 . . . A 2007 LEU C . 17907 1 891 . 1 1 72 72 LEU CA C 13 56.279 0.400 . 1 . . . A 2007 LEU CA . 17907 1 892 . 1 1 72 72 LEU CB C 13 42.190 0.400 . 1 . . . A 2007 LEU CB . 17907 1 893 . 1 1 72 72 LEU CG C 13 27.318 0.400 . 1 . . . A 2007 LEU CG . 17907 1 894 . 1 1 72 72 LEU CD1 C 13 25.332 0.400 . 1 . . . A 2007 LEU CD1 . 17907 1 895 . 1 1 72 72 LEU CD2 C 13 23.745 0.400 . 1 . . . A 2007 LEU CD2 . 17907 1 896 . 1 1 72 72 LEU N N 15 121.177 0.400 . 1 . . . A 2007 LEU N . 17907 1 897 . 1 1 73 73 LYS H H 1 7.793 0.020 . 1 . . . A 2008 LYS H . 17907 1 898 . 1 1 73 73 LYS HA H 1 4.626 0.020 . 1 . . . A 2008 LYS HA . 17907 1 899 . 1 1 73 73 LYS HB2 H 1 1.784 0.020 . 2 . . . A 2008 LYS HB2 . 17907 1 900 . 1 1 73 73 LYS HB3 H 1 2.046 0.020 . 2 . . . A 2008 LYS HB3 . 17907 1 901 . 1 1 73 73 LYS HG2 H 1 1.536 0.020 . 2 . . . A 2008 LYS HG2 . 17907 1 902 . 1 1 73 73 LYS HG3 H 1 1.644 0.020 . 2 . . . A 2008 LYS HG3 . 17907 1 903 . 1 1 73 73 LYS HD2 H 1 1.709 0.020 . 2 . . . A 2008 LYS HD2 . 17907 1 904 . 1 1 73 73 LYS HD3 H 1 1.734 0.020 . 2 . . . A 2008 LYS HD3 . 17907 1 905 . 1 1 73 73 LYS HE2 H 1 3.031 0.020 . 1 . . . A 2008 LYS HE2 . 17907 1 906 . 1 1 73 73 LYS HE3 H 1 3.031 0.020 . 1 . . . A 2008 LYS HE3 . 17907 1 907 . 1 1 73 73 LYS C C 13 178.178 0.400 . 1 . . . A 2008 LYS C . 17907 1 908 . 1 1 73 73 LYS CA C 13 54.532 0.400 . 1 . . . A 2008 LYS CA . 17907 1 909 . 1 1 73 73 LYS CB C 13 34.369 0.400 . 1 . . . A 2008 LYS CB . 17907 1 910 . 1 1 73 73 LYS CG C 13 25.244 0.400 . 1 . . . A 2008 LYS CG . 17907 1 911 . 1 1 73 73 LYS CD C 13 28.739 0.400 . 1 . . . A 2008 LYS CD . 17907 1 912 . 1 1 73 73 LYS CE C 13 42.308 0.400 . 1 . . . A 2008 LYS CE . 17907 1 913 . 1 1 73 73 LYS N N 15 119.622 0.400 . 1 . . . A 2008 LYS N . 17907 1 914 . 1 1 74 74 ALA H H 1 9.084 0.020 . 1 . . . A 2009 ALA H . 17907 1 915 . 1 1 74 74 ALA HA H 1 4.350 0.020 . 1 . . . A 2009 ALA HA . 17907 1 916 . 1 1 74 74 ALA HB1 H 1 1.431 0.020 . 1 . . . A 2009 ALA HB1 . 17907 1 917 . 1 1 74 74 ALA HB2 H 1 1.431 0.020 . 1 . . . A 2009 ALA HB2 . 17907 1 918 . 1 1 74 74 ALA HB3 H 1 1.431 0.020 . 1 . . . A 2009 ALA HB3 . 17907 1 919 . 1 1 74 74 ALA C C 13 177.988 0.400 . 1 . . . A 2009 ALA C . 17907 1 920 . 1 1 74 74 ALA CA C 13 54.930 0.400 . 1 . . . A 2009 ALA CA . 17907 1 921 . 1 1 74 74 ALA CB C 13 18.683 0.400 . 1 . . . A 2009 ALA CB . 17907 1 922 . 1 1 74 74 ALA N N 15 124.517 0.400 . 1 . . . A 2009 ALA N . 17907 1 923 . 1 1 75 75 THR H H 1 7.291 0.020 . 1 . . . A 2010 THR H . 17907 1 924 . 1 1 75 75 THR HA H 1 4.017 0.020 . 1 . . . A 2010 THR HA . 17907 1 925 . 1 1 75 75 THR HB H 1 4.384 0.020 . 1 . . . A 2010 THR HB . 17907 1 926 . 1 1 75 75 THR HG21 H 1 1.321 0.020 . 1 . . . A 2010 THR HG21 . 17907 1 927 . 1 1 75 75 THR HG22 H 1 1.321 0.020 . 1 . . . A 2010 THR HG22 . 17907 1 928 . 1 1 75 75 THR HG23 H 1 1.321 0.020 . 1 . . . A 2010 THR HG23 . 17907 1 929 . 1 1 75 75 THR C C 13 179.129 0.400 . 1 . . . A 2010 THR C . 17907 1 930 . 1 1 75 75 THR CA C 13 64.340 0.400 . 1 . . . A 2010 THR CA . 17907 1 931 . 1 1 75 75 THR CB C 13 67.898 0.400 . 1 . . . A 2010 THR CB . 17907 1 932 . 1 1 75 75 THR CG2 C 13 22.620 0.400 . 1 . . . A 2010 THR CG2 . 17907 1 933 . 1 1 75 75 THR N N 15 106.747 0.400 . 1 . . . A 2010 THR N . 17907 1 934 . 1 1 76 76 LYS H H 1 8.362 0.020 . 1 . . . A 2011 LYS H . 17907 1 935 . 1 1 76 76 LYS HA H 1 4.270 0.020 . 1 . . . A 2011 LYS HA . 17907 1 936 . 1 1 76 76 LYS HB2 H 1 1.744 0.020 . 2 . . . A 2011 LYS HB2 . 17907 1 937 . 1 1 76 76 LYS HB3 H 1 2.208 0.020 . 2 . . . A 2011 LYS HB3 . 17907 1 938 . 1 1 76 76 LYS HG2 H 1 1.758 0.020 . 1 . . . A 2011 LYS HG2 . 17907 1 939 . 1 1 76 76 LYS HG3 H 1 1.758 0.020 . 1 . . . A 2011 LYS HG3 . 17907 1 940 . 1 1 76 76 LYS HD2 H 1 1.529 0.020 . 2 . . . A 2011 LYS HD2 . 17907 1 941 . 1 1 76 76 LYS HD3 H 1 1.997 0.020 . 2 . . . A 2011 LYS HD3 . 17907 1 942 . 1 1 76 76 LYS HE2 H 1 3.107 0.020 . 2 . . . A 2011 LYS HE2 . 17907 1 943 . 1 1 76 76 LYS HE3 H 1 3.135 0.020 . 2 . . . A 2011 LYS HE3 . 17907 1 944 . 1 1 76 76 LYS C C 13 177.786 0.400 . 1 . . . A 2011 LYS C . 17907 1 945 . 1 1 76 76 LYS CA C 13 57.053 0.400 . 1 . . . A 2011 LYS CA . 17907 1 946 . 1 1 76 76 LYS CB C 13 30.791 0.400 . 1 . . . A 2011 LYS CB . 17907 1 947 . 1 1 76 76 LYS CG C 13 24.869 0.400 . 1 . . . A 2011 LYS CG . 17907 1 948 . 1 1 76 76 LYS CD C 13 27.895 0.400 . 1 . . . A 2011 LYS CD . 17907 1 949 . 1 1 76 76 LYS CE C 13 42.030 0.400 . 1 . . . A 2011 LYS CE . 17907 1 950 . 1 1 76 76 LYS N N 15 121.474 0.400 . 1 . . . A 2011 LYS N . 17907 1 951 . 1 1 77 77 LEU H H 1 7.581 0.020 . 1 . . . A 2012 LEU H . 17907 1 952 . 1 1 77 77 LEU HA H 1 4.165 0.020 . 1 . . . A 2012 LEU HA . 17907 1 953 . 1 1 77 77 LEU HB2 H 1 1.433 0.020 . 2 . . . A 2012 LEU HB2 . 17907 1 954 . 1 1 77 77 LEU HB3 H 1 1.642 0.020 . 2 . . . A 2012 LEU HB3 . 17907 1 955 . 1 1 77 77 LEU HG H 1 0.812 0.020 . 1 . . . A 2012 LEU HG . 17907 1 956 . 1 1 77 77 LEU HD11 H 1 0.383 0.020 . 1 . . . A 2012 LEU HD11 . 17907 1 957 . 1 1 77 77 LEU HD12 H 1 0.383 0.020 . 1 . . . A 2012 LEU HD12 . 17907 1 958 . 1 1 77 77 LEU HD13 H 1 0.383 0.020 . 1 . . . A 2012 LEU HD13 . 17907 1 959 . 1 1 77 77 LEU HD21 H 1 0.383 0.020 . 1 . . . A 2012 LEU HD21 . 17907 1 960 . 1 1 77 77 LEU HD22 H 1 0.383 0.020 . 1 . . . A 2012 LEU HD22 . 17907 1 961 . 1 1 77 77 LEU HD23 H 1 0.383 0.020 . 1 . . . A 2012 LEU HD23 . 17907 1 962 . 1 1 77 77 LEU C C 13 178.066 0.400 . 1 . . . A 2012 LEU C . 17907 1 963 . 1 1 77 77 LEU CA C 13 56.808 0.400 . 1 . . . A 2012 LEU CA . 17907 1 964 . 1 1 77 77 LEU CB C 13 40.862 0.400 . 1 . . . A 2012 LEU CB . 17907 1 965 . 1 1 77 77 LEU CG C 13 26.572 0.400 . 1 . . . A 2012 LEU CG . 17907 1 966 . 1 1 77 77 LEU CD1 C 13 23.012 0.400 . 1 . . . A 2012 LEU CD1 . 17907 1 967 . 1 1 77 77 LEU CD2 C 13 23.011 0.400 . 1 . . . A 2012 LEU CD2 . 17907 1 968 . 1 1 77 77 LEU N N 15 115.946 0.400 . 1 . . . A 2012 LEU N . 17907 1 969 . 1 1 78 78 TYR H H 1 7.248 0.020 . 1 . . . A 2013 TYR H . 17907 1 970 . 1 1 78 78 TYR HA H 1 4.407 0.020 . 1 . . . A 2013 TYR HA . 17907 1 971 . 1 1 78 78 TYR HB2 H 1 3.001 0.020 . 2 . . . A 2013 TYR HB2 . 17907 1 972 . 1 1 78 78 TYR HB3 H 1 3.154 0.020 . 2 . . . A 2013 TYR HB3 . 17907 1 973 . 1 1 78 78 TYR HD1 H 1 7.205 0.020 . 1 . . . A 2013 TYR HD1 . 17907 1 974 . 1 1 78 78 TYR HD2 H 1 7.205 0.020 . 1 . . . A 2013 TYR HD2 . 17907 1 975 . 1 1 78 78 TYR HE1 H 1 6.794 0.020 . 1 . . . A 2013 TYR HE1 . 17907 1 976 . 1 1 78 78 TYR HE2 H 1 6.794 0.020 . 1 . . . A 2013 TYR HE2 . 17907 1 977 . 1 1 78 78 TYR C C 13 177.697 0.400 . 1 . . . A 2013 TYR C . 17907 1 978 . 1 1 78 78 TYR CA C 13 58.953 0.400 . 1 . . . A 2013 TYR CA . 17907 1 979 . 1 1 78 78 TYR CB C 13 37.779 0.400 . 1 . . . A 2013 TYR CB . 17907 1 980 . 1 1 78 78 TYR CD1 C 13 133.089 0.400 . 1 . . . A 2013 TYR CD1 . 17907 1 981 . 1 1 78 78 TYR CD2 C 13 133.089 0.400 . 1 . . . A 2013 TYR CD2 . 17907 1 982 . 1 1 78 78 TYR CE1 C 13 118.036 0.400 . 1 . . . A 2013 TYR CE1 . 17907 1 983 . 1 1 78 78 TYR CE2 C 13 118.036 0.400 . 1 . . . A 2013 TYR CE2 . 17907 1 984 . 1 1 78 78 TYR N N 15 115.263 0.400 . 1 . . . A 2013 TYR N . 17907 1 985 . 1 1 79 79 ASP H H 1 7.283 0.020 . 1 . . . A 2014 ASP H . 17907 1 986 . 1 1 79 79 ASP HA H 1 4.128 0.020 . 1 . . . A 2014 ASP HA . 17907 1 987 . 1 1 79 79 ASP HB2 H 1 2.037 0.020 . 2 . . . A 2014 ASP HB2 . 17907 1 988 . 1 1 79 79 ASP HB3 H 1 2.373 0.020 . 2 . . . A 2014 ASP HB3 . 17907 1 989 . 1 1 79 79 ASP C C 13 177.386 0.400 . 1 . . . A 2014 ASP C . 17907 1 990 . 1 1 79 79 ASP CA C 13 56.288 0.400 . 1 . . . A 2014 ASP CA . 17907 1 991 . 1 1 79 79 ASP CB C 13 41.767 0.400 . 1 . . . A 2014 ASP CB . 17907 1 992 . 1 1 79 79 ASP N N 15 119.831 0.400 . 1 . . . A 2014 ASP N . 17907 1 993 . 1 1 80 80 TYR H H 1 7.359 0.020 . 1 . . . A 2015 TYR H . 17907 1 994 . 1 1 80 80 TYR HA H 1 4.554 0.020 . 1 . . . A 2015 TYR HA . 17907 1 995 . 1 1 80 80 TYR HB2 H 1 2.381 0.020 . 2 . . . A 2015 TYR HB2 . 17907 1 996 . 1 1 80 80 TYR HB3 H 1 2.939 0.020 . 2 . . . A 2015 TYR HB3 . 17907 1 997 . 1 1 80 80 TYR HD1 H 1 6.846 0.020 . 1 . . . A 2015 TYR HD1 . 17907 1 998 . 1 1 80 80 TYR HD2 H 1 6.846 0.020 . 1 . . . A 2015 TYR HD2 . 17907 1 999 . 1 1 80 80 TYR HE1 H 1 6.212 0.020 . 1 . . . A 2015 TYR HE1 . 17907 1 1000 . 1 1 80 80 TYR HE2 H 1 6.212 0.020 . 1 . . . A 2015 TYR HE2 . 17907 1 1001 . 1 1 80 80 TYR C C 13 175.859 0.400 . 1 . . . A 2015 TYR C . 17907 1 1002 . 1 1 80 80 TYR CA C 13 55.325 0.400 . 1 . . . A 2015 TYR CA . 17907 1 1003 . 1 1 80 80 TYR CB C 13 37.718 0.400 . 1 . . . A 2015 TYR CB . 17907 1 1004 . 1 1 80 80 TYR CD1 C 13 133.282 0.400 . 1 . . . A 2015 TYR CD1 . 17907 1 1005 . 1 1 80 80 TYR CD2 C 13 133.282 0.400 . 1 . . . A 2015 TYR CD2 . 17907 1 1006 . 1 1 80 80 TYR CE1 C 13 117.227 0.400 . 1 . . . A 2015 TYR CE1 . 17907 1 1007 . 1 1 80 80 TYR CE2 C 13 117.227 0.400 . 1 . . . A 2015 TYR CE2 . 17907 1 1008 . 1 1 80 80 TYR N N 15 117.820 0.400 . 1 . . . A 2015 TYR N . 17907 1 1009 . 1 1 81 81 PRO HA H 1 4.976 0.020 . 1 . . . A 2016 PRO HA . 17907 1 1010 . 1 1 81 81 PRO HB2 H 1 1.939 0.020 . 2 . . . A 2016 PRO HB2 . 17907 1 1011 . 1 1 81 81 PRO HB3 H 1 2.292 0.020 . 2 . . . A 2016 PRO HB3 . 17907 1 1012 . 1 1 81 81 PRO HG2 H 1 1.611 0.020 . 2 . . . A 2016 PRO HG2 . 17907 1 1013 . 1 1 81 81 PRO HG3 H 1 1.878 0.020 . 2 . . . A 2016 PRO HG3 . 17907 1 1014 . 1 1 81 81 PRO HD2 H 1 3.061 0.020 . 2 . . . A 2016 PRO HD2 . 17907 1 1015 . 1 1 81 81 PRO HD3 H 1 3.450 0.020 . 2 . . . A 2016 PRO HD3 . 17907 1 1016 . 1 1 81 81 PRO CA C 13 65.692 0.400 . 1 . . . A 2016 PRO CA . 17907 1 1017 . 1 1 81 81 PRO CB C 13 32.089 0.400 . 1 . . . A 2016 PRO CB . 17907 1 1018 . 1 1 81 81 PRO CG C 13 26.619 0.400 . 1 . . . A 2016 PRO CG . 17907 1 1019 . 1 1 81 81 PRO CD C 13 49.055 0.400 . 1 . . . A 2016 PRO CD . 17907 1 1020 . 1 1 82 82 THR H H 1 6.797 0.020 . 1 . . . A 2017 THR H . 17907 1 1021 . 1 1 82 82 THR HA H 1 3.948 0.020 . 1 . . . A 2017 THR HA . 17907 1 1022 . 1 1 82 82 THR HB H 1 4.328 0.020 . 1 . . . A 2017 THR HB . 17907 1 1023 . 1 1 82 82 THR HG21 H 1 0.730 0.020 . 1 . . . A 2017 THR HG21 . 17907 1 1024 . 1 1 82 82 THR HG22 H 1 0.730 0.020 . 1 . . . A 2017 THR HG22 . 17907 1 1025 . 1 1 82 82 THR HG23 H 1 0.730 0.020 . 1 . . . A 2017 THR HG23 . 17907 1 1026 . 1 1 82 82 THR C C 13 174.808 0.400 . 1 . . . A 2017 THR C . 17907 1 1027 . 1 1 82 82 THR CA C 13 58.481 0.400 . 1 . . . A 2017 THR CA . 17907 1 1028 . 1 1 82 82 THR CB C 13 73.189 0.400 . 1 . . . A 2017 THR CB . 17907 1 1029 . 1 1 82 82 THR CG2 C 13 21.004 0.400 . 1 . . . A 2017 THR CG2 . 17907 1 1030 . 1 1 82 82 THR N N 15 106.610 0.400 . 1 . . . A 2017 THR N . 17907 1 1031 . 1 1 83 83 LEU H H 1 9.915 0.020 . 1 . . . A 2018 LEU H . 17907 1 1032 . 1 1 83 83 LEU HA H 1 4.356 0.020 . 1 . . . A 2018 LEU HA . 17907 1 1033 . 1 1 83 83 LEU HB2 H 1 1.662 0.020 . 2 . . . A 2018 LEU HB2 . 17907 1 1034 . 1 1 83 83 LEU HB3 H 1 2.157 0.020 . 2 . . . A 2018 LEU HB3 . 17907 1 1035 . 1 1 83 83 LEU HG H 1 2.166 0.020 . 1 . . . A 2018 LEU HG . 17907 1 1036 . 1 1 83 83 LEU HD11 H 1 1.089 0.020 . 2 . . . A 2018 LEU HD11 . 17907 1 1037 . 1 1 83 83 LEU HD12 H 1 1.089 0.020 . 2 . . . A 2018 LEU HD12 . 17907 1 1038 . 1 1 83 83 LEU HD13 H 1 1.089 0.020 . 2 . . . A 2018 LEU HD13 . 17907 1 1039 . 1 1 83 83 LEU HD21 H 1 1.167 0.020 . 2 . . . A 2018 LEU HD21 . 17907 1 1040 . 1 1 83 83 LEU HD22 H 1 1.167 0.020 . 2 . . . A 2018 LEU HD22 . 17907 1 1041 . 1 1 83 83 LEU HD23 H 1 1.167 0.020 . 2 . . . A 2018 LEU HD23 . 17907 1 1042 . 1 1 83 83 LEU C C 13 175.094 0.400 . 1 . . . A 2018 LEU C . 17907 1 1043 . 1 1 83 83 LEU CA C 13 58.949 0.400 . 1 . . . A 2018 LEU CA . 17907 1 1044 . 1 1 83 83 LEU CB C 13 42.516 0.400 . 1 . . . A 2018 LEU CB . 17907 1 1045 . 1 1 83 83 LEU CG C 13 27.370 0.400 . 1 . . . A 2018 LEU CG . 17907 1 1046 . 1 1 83 83 LEU CD1 C 13 26.205 0.400 . 1 . . . A 2018 LEU CD1 . 17907 1 1047 . 1 1 83 83 LEU CD2 C 13 24.738 0.400 . 1 . . . A 2018 LEU CD2 . 17907 1 1048 . 1 1 83 83 LEU N N 15 123.983 0.400 . 1 . . . A 2018 LEU N . 17907 1 1049 . 1 1 84 84 LEU H H 1 8.496 0.020 . 1 . . . A 2019 LEU H . 17907 1 1050 . 1 1 84 84 LEU HA H 1 3.936 0.020 . 1 . . . A 2019 LEU HA . 17907 1 1051 . 1 1 84 84 LEU HB2 H 1 1.589 0.020 . 2 . . . A 2019 LEU HB2 . 17907 1 1052 . 1 1 84 84 LEU HB3 H 1 1.720 0.020 . 2 . . . A 2019 LEU HB3 . 17907 1 1053 . 1 1 84 84 LEU HG H 1 1.595 0.020 . 1 . . . A 2019 LEU HG . 17907 1 1054 . 1 1 84 84 LEU HD11 H 1 0.906 0.020 . 2 . . . A 2019 LEU HD11 . 17907 1 1055 . 1 1 84 84 LEU HD12 H 1 0.906 0.020 . 2 . . . A 2019 LEU HD12 . 17907 1 1056 . 1 1 84 84 LEU HD13 H 1 0.906 0.020 . 2 . . . A 2019 LEU HD13 . 17907 1 1057 . 1 1 84 84 LEU HD21 H 1 0.869 0.020 . 2 . . . A 2019 LEU HD21 . 17907 1 1058 . 1 1 84 84 LEU HD22 H 1 0.869 0.020 . 2 . . . A 2019 LEU HD22 . 17907 1 1059 . 1 1 84 84 LEU HD23 H 1 0.869 0.020 . 2 . . . A 2019 LEU HD23 . 17907 1 1060 . 1 1 84 84 LEU C C 13 181.124 0.400 . 1 . . . A 2019 LEU C . 17907 1 1061 . 1 1 84 84 LEU CA C 13 59.025 0.400 . 1 . . . A 2019 LEU CA . 17907 1 1062 . 1 1 84 84 LEU CB C 13 42.227 0.400 . 1 . . . A 2019 LEU CB . 17907 1 1063 . 1 1 84 84 LEU CG C 13 27.121 0.400 . 1 . . . A 2019 LEU CG . 17907 1 1064 . 1 1 84 84 LEU CD1 C 13 24.895 0.400 . 1 . . . A 2019 LEU CD1 . 17907 1 1065 . 1 1 84 84 LEU CD2 C 13 23.391 0.400 . 1 . . . A 2019 LEU CD2 . 17907 1 1066 . 1 1 84 84 LEU N N 15 120.582 0.400 . 1 . . . A 2019 LEU N . 17907 1 1067 . 1 1 85 85 GLU H H 1 7.806 0.020 . 1 . . . A 2020 GLU H . 17907 1 1068 . 1 1 85 85 GLU HA H 1 4.135 0.020 . 1 . . . A 2020 GLU HA . 17907 1 1069 . 1 1 85 85 GLU HB2 H 1 2.433 0.020 . 1 . . . A 2020 GLU HB2 . 17907 1 1070 . 1 1 85 85 GLU HB3 H 1 2.433 0.020 . 1 . . . A 2020 GLU HB3 . 17907 1 1071 . 1 1 85 85 GLU HG2 H 1 2.263 0.020 . 2 . . . A 2020 GLU HG2 . 17907 1 1072 . 1 1 85 85 GLU HG3 H 1 2.315 0.020 . 2 . . . A 2020 GLU HG3 . 17907 1 1073 . 1 1 85 85 GLU C C 13 179.321 0.400 . 1 . . . A 2020 GLU C . 17907 1 1074 . 1 1 85 85 GLU CA C 13 59.190 0.400 . 1 . . . A 2020 GLU CA . 17907 1 1075 . 1 1 85 85 GLU CB C 13 31.043 0.400 . 1 . . . A 2020 GLU CB . 17907 1 1076 . 1 1 85 85 GLU CG C 13 37.928 0.400 . 1 . . . A 2020 GLU CG . 17907 1 1077 . 1 1 85 85 GLU N N 15 118.796 0.400 . 1 . . . A 2020 GLU N . 17907 1 1078 . 1 1 86 86 LEU H H 1 9.468 0.020 . 1 . . . A 2021 LEU H . 17907 1 1079 . 1 1 86 86 LEU HA H 1 4.206 0.020 . 1 . . . A 2021 LEU HA . 17907 1 1080 . 1 1 86 86 LEU HB2 H 1 1.918 0.020 . 2 . . . A 2021 LEU HB2 . 17907 1 1081 . 1 1 86 86 LEU HB3 H 1 2.474 0.020 . 2 . . . A 2021 LEU HB3 . 17907 1 1082 . 1 1 86 86 LEU HG H 1 0.740 0.020 . 1 . . . A 2021 LEU HG . 17907 1 1083 . 1 1 86 86 LEU HD11 H 1 0.663 0.020 . 1 . . . A 2021 LEU HD11 . 17907 1 1084 . 1 1 86 86 LEU HD12 H 1 0.663 0.020 . 1 . . . A 2021 LEU HD12 . 17907 1 1085 . 1 1 86 86 LEU HD13 H 1 0.947 0.020 . 1 . . . A 2021 LEU HD13 . 17907 1 1086 . 1 1 86 86 LEU C C 13 179.358 0.400 . 1 . . . A 2021 LEU C . 17907 1 1087 . 1 1 86 86 LEU CA C 13 58.407 0.400 . 1 . . . A 2021 LEU CA . 17907 1 1088 . 1 1 86 86 LEU CB C 13 41.856 0.400 . 1 . . . A 2021 LEU CB . 17907 1 1089 . 1 1 86 86 LEU CG C 13 28.039 0.400 . 1 . . . A 2021 LEU CG . 17907 1 1090 . 1 1 86 86 LEU CD1 C 13 21.423 0.400 . 1 . . . A 2021 LEU CD1 . 17907 1 1091 . 1 1 86 86 LEU N N 15 122.639 0.400 . 1 . . . A 2021 LEU N . 17907 1 1092 . 1 1 87 87 SER H H 1 8.496 0.020 . 1 . . . A 2022 SER H . 17907 1 1093 . 1 1 87 87 SER HA H 1 3.862 0.020 . 1 . . . A 2022 SER HA . 17907 1 1094 . 1 1 87 87 SER C C 13 178.666 0.400 . 1 . . . A 2022 SER C . 17907 1 1095 . 1 1 87 87 SER CA C 13 62.601 0.400 . 1 . . . A 2022 SER CA . 17907 1 1096 . 1 1 87 87 SER N N 15 113.243 0.400 . 1 . . . A 2022 SER N . 17907 1 1097 . 1 1 88 88 GLY H H 1 7.462 0.020 . 1 . . . A 2023 GLY H . 17907 1 1098 . 1 1 88 88 GLY HA2 H 1 3.745 0.020 . 2 . . . A 2023 GLY HA2 . 17907 1 1099 . 1 1 88 88 GLY HA3 H 1 3.904 0.020 . 2 . . . A 2023 GLY HA3 . 17907 1 1100 . 1 1 88 88 GLY C C 13 175.939 0.400 . 1 . . . A 2023 GLY C . 17907 1 1101 . 1 1 88 88 GLY CA C 13 47.211 0.400 . 1 . . . A 2023 GLY CA . 17907 1 1102 . 1 1 88 88 GLY N N 15 107.793 0.400 . 1 . . . A 2023 GLY N . 17907 1 1103 . 1 1 89 89 TYR H H 1 7.625 0.020 . 1 . . . A 2024 TYR H . 17907 1 1104 . 1 1 89 89 TYR HA H 1 4.179 0.020 . 1 . . . A 2024 TYR HA . 17907 1 1105 . 1 1 89 89 TYR HB2 H 1 2.144 0.020 . 2 . . . A 2024 TYR HB2 . 17907 1 1106 . 1 1 89 89 TYR HB3 H 1 2.500 0.020 . 2 . . . A 2024 TYR HB3 . 17907 1 1107 . 1 1 89 89 TYR HD1 H 1 6.580 0.020 . 1 . . . A 2024 TYR HD1 . 17907 1 1108 . 1 1 89 89 TYR HD2 H 1 6.580 0.020 . 1 . . . A 2024 TYR HD2 . 17907 1 1109 . 1 1 89 89 TYR HE1 H 1 6.599 0.020 . 1 . . . A 2024 TYR HE1 . 17907 1 1110 . 1 1 89 89 TYR HE2 H 1 6.599 0.020 . 1 . . . A 2024 TYR HE2 . 17907 1 1111 . 1 1 89 89 TYR C C 13 175.624 0.400 . 1 . . . A 2024 TYR C . 17907 1 1112 . 1 1 89 89 TYR CA C 13 60.457 0.400 . 1 . . . A 2024 TYR CA . 17907 1 1113 . 1 1 89 89 TYR CB C 13 37.891 0.400 . 1 . . . A 2024 TYR CB . 17907 1 1114 . 1 1 89 89 TYR CD1 C 13 132.415 0.400 . 1 . . . A 2024 TYR CD1 . 17907 1 1115 . 1 1 89 89 TYR CD2 C 13 132.415 0.400 . 1 . . . A 2024 TYR CD2 . 17907 1 1116 . 1 1 89 89 TYR CE2 C 13 117.123 0.400 . 1 . . . A 2024 TYR CE2 . 17907 1 1117 . 1 1 89 89 TYR N N 15 123.826 0.400 . 1 . . . A 2024 TYR N . 17907 1 1118 . 1 1 90 90 ILE H H 1 8.238 0.020 . 1 . . . A 2025 ILE H . 17907 1 1119 . 1 1 90 90 ILE HA H 1 3.079 0.020 . 1 . . . A 2025 ILE HA . 17907 1 1120 . 1 1 90 90 ILE HB H 1 1.591 0.020 . 1 . . . A 2025 ILE HB . 17907 1 1121 . 1 1 90 90 ILE HG12 H 1 0.845 0.020 . 2 . . . A 2025 ILE HG12 . 17907 1 1122 . 1 1 90 90 ILE HG13 H 1 1.604 0.020 . 2 . . . A 2025 ILE HG13 . 17907 1 1123 . 1 1 90 90 ILE HG21 H 1 0.263 0.020 . 1 . . . A 2025 ILE HG21 . 17907 1 1124 . 1 1 90 90 ILE HG22 H 1 0.263 0.020 . 1 . . . A 2025 ILE HG22 . 17907 1 1125 . 1 1 90 90 ILE HG23 H 1 0.263 0.020 . 1 . . . A 2025 ILE HG23 . 17907 1 1126 . 1 1 90 90 ILE HD11 H 1 0.575 0.020 . 1 . . . A 2025 ILE HD11 . 17907 1 1127 . 1 1 90 90 ILE HD12 H 1 0.575 0.020 . 1 . . . A 2025 ILE HD12 . 17907 1 1128 . 1 1 90 90 ILE HD13 H 1 0.575 0.020 . 1 . . . A 2025 ILE HD13 . 17907 1 1129 . 1 1 90 90 ILE C C 13 176.831 0.400 . 1 . . . A 2025 ILE C . 17907 1 1130 . 1 1 90 90 ILE CA C 13 65.019 0.400 . 1 . . . A 2025 ILE CA . 17907 1 1131 . 1 1 90 90 ILE CB C 13 37.292 0.400 . 1 . . . A 2025 ILE CB . 17907 1 1132 . 1 1 90 90 ILE CG1 C 13 29.456 0.400 . 1 . . . A 2025 ILE CG1 . 17907 1 1133 . 1 1 90 90 ILE CG2 C 13 16.594 0.400 . 1 . . . A 2025 ILE CG2 . 17907 1 1134 . 1 1 90 90 ILE CD1 C 13 13.650 0.400 . 1 . . . A 2025 ILE CD1 . 17907 1 1135 . 1 1 90 90 ILE N N 15 118.522 0.400 . 1 . . . A 2025 ILE N . 17907 1 1136 . 1 1 91 91 ALA H H 1 8.297 0.020 . 1 . . . A 2026 ALA H . 17907 1 1137 . 1 1 91 91 ALA HA H 1 3.677 0.020 . 1 . . . A 2026 ALA HA . 17907 1 1138 . 1 1 91 91 ALA HB1 H 1 1.366 0.020 . 1 . . . A 2026 ALA HB1 . 17907 1 1139 . 1 1 91 91 ALA HB2 H 1 1.366 0.020 . 1 . . . A 2026 ALA HB2 . 17907 1 1140 . 1 1 91 91 ALA HB3 H 1 1.366 0.020 . 1 . . . A 2026 ALA HB3 . 17907 1 1141 . 1 1 91 91 ALA C C 13 177.395 0.400 . 1 . . . A 2026 ALA C . 17907 1 1142 . 1 1 91 91 ALA CA C 13 55.496 0.400 . 1 . . . A 2026 ALA CA . 17907 1 1143 . 1 1 91 91 ALA CB C 13 18.125 0.400 . 1 . . . A 2026 ALA CB . 17907 1 1144 . 1 1 91 91 ALA N N 15 119.516 0.400 . 1 . . . A 2026 ALA N . 17907 1 1145 . 1 1 92 92 GLN H H 1 7.654 0.020 . 1 . . . A 2027 GLN H . 17907 1 1146 . 1 1 92 92 GLN HA H 1 3.963 0.020 . 1 . . . A 2027 GLN HA . 17907 1 1147 . 1 1 92 92 GLN HB2 H 1 2.266 0.020 . 1 . . . A 2027 GLN HB2 . 17907 1 1148 . 1 1 92 92 GLN HB3 H 1 2.266 0.020 . 1 . . . A 2027 GLN HB3 . 17907 1 1149 . 1 1 92 92 GLN HG2 H 1 2.450 0.020 . 1 . . . A 2027 GLN HG2 . 17907 1 1150 . 1 1 92 92 GLN HG3 H 1 2.450 0.020 . 1 . . . A 2027 GLN HG3 . 17907 1 1151 . 1 1 92 92 GLN HE21 H 1 7.383 0.020 . 2 . . . A 2027 GLN HE21 . 17907 1 1152 . 1 1 92 92 GLN HE22 H 1 6.873 0.020 . 2 . . . A 2027 GLN HE22 . 17907 1 1153 . 1 1 92 92 GLN C C 13 179.939 0.400 . 1 . . . A 2027 GLN C . 17907 1 1154 . 1 1 92 92 GLN CA C 13 59.014 0.400 . 1 . . . A 2027 GLN CA . 17907 1 1155 . 1 1 92 92 GLN CB C 13 28.246 0.400 . 1 . . . A 2027 GLN CB . 17907 1 1156 . 1 1 92 92 GLN CG C 13 33.888 0.400 . 1 . . . A 2027 GLN CG . 17907 1 1157 . 1 1 92 92 GLN N N 15 118.385 0.400 . 1 . . . A 2027 GLN N . 17907 1 1158 . 1 1 92 92 GLN NE2 N 15 111.559 0.400 . 1 . . . A 2027 GLN NE2 . 17907 1 1159 . 1 1 93 93 ILE H H 1 7.945 0.020 . 1 . . . A 2028 ILE H . 17907 1 1160 . 1 1 93 93 ILE HA H 1 3.691 0.020 . 1 . . . A 2028 ILE HA . 17907 1 1161 . 1 1 93 93 ILE HB H 1 1.679 0.020 . 1 . . . A 2028 ILE HB . 17907 1 1162 . 1 1 93 93 ILE HG12 H 1 0.800 0.020 . 2 . . . A 2028 ILE HG12 . 17907 1 1163 . 1 1 93 93 ILE HG13 H 1 1.003 0.020 . 2 . . . A 2028 ILE HG13 . 17907 1 1164 . 1 1 93 93 ILE HG21 H 1 0.667 0.020 . 1 . . . A 2028 ILE HG21 . 17907 1 1165 . 1 1 93 93 ILE HG22 H 1 0.667 0.020 . 1 . . . A 2028 ILE HG22 . 17907 1 1166 . 1 1 93 93 ILE HG23 H 1 0.667 0.020 . 1 . . . A 2028 ILE HG23 . 17907 1 1167 . 1 1 93 93 ILE HD11 H 1 0.387 0.020 . 1 . . . A 2028 ILE HD11 . 17907 1 1168 . 1 1 93 93 ILE HD12 H 1 0.387 0.020 . 1 . . . A 2028 ILE HD12 . 17907 1 1169 . 1 1 93 93 ILE HD13 H 1 0.387 0.020 . 1 . . . A 2028 ILE HD13 . 17907 1 1170 . 1 1 93 93 ILE C C 13 179.265 0.400 . 1 . . . A 2028 ILE C . 17907 1 1171 . 1 1 93 93 ILE CA C 13 64.580 0.400 . 1 . . . A 2028 ILE CA . 17907 1 1172 . 1 1 93 93 ILE CB C 13 37.260 0.400 . 1 . . . A 2028 ILE CB . 17907 1 1173 . 1 1 93 93 ILE CG1 C 13 27.001 0.400 . 1 . . . A 2028 ILE CG1 . 17907 1 1174 . 1 1 93 93 ILE CG2 C 13 17.873 0.400 . 1 . . . A 2028 ILE CG2 . 17907 1 1175 . 1 1 93 93 ILE CD1 C 13 12.615 0.400 . 1 . . . A 2028 ILE CD1 . 17907 1 1176 . 1 1 93 93 ILE N N 15 120.442 0.400 . 1 . . . A 2028 ILE N . 17907 1 1177 . 1 1 94 94 LEU H H 1 8.320 0.020 . 1 . . . A 2029 LEU H . 17907 1 1178 . 1 1 94 94 LEU HA H 1 4.048 0.020 . 1 . . . A 2029 LEU HA . 17907 1 1179 . 1 1 94 94 LEU HB2 H 1 1.422 0.020 . 2 . . . A 2029 LEU HB2 . 17907 1 1180 . 1 1 94 94 LEU HB3 H 1 1.685 0.020 . 2 . . . A 2029 LEU HB3 . 17907 1 1181 . 1 1 94 94 LEU HG H 1 0.553 0.020 . 1 . . . A 2029 LEU HG . 17907 1 1182 . 1 1 94 94 LEU HD11 H 1 0.879 0.020 . 1 . . . A 2029 LEU HD11 . 17907 1 1183 . 1 1 94 94 LEU HD12 H 1 0.879 0.020 . 1 . . . A 2029 LEU HD12 . 17907 1 1184 . 1 1 94 94 LEU HD13 H 1 0.879 0.020 . 1 . . . A 2029 LEU HD13 . 17907 1 1185 . 1 1 94 94 LEU HD21 H 1 0.879 0.020 . 1 . . . A 2029 LEU HD21 . 17907 1 1186 . 1 1 94 94 LEU HD22 H 1 0.879 0.020 . 1 . . . A 2029 LEU HD22 . 17907 1 1187 . 1 1 94 94 LEU HD23 H 1 0.879 0.020 . 1 . . . A 2029 LEU HD23 . 17907 1 1188 . 1 1 94 94 LEU C C 13 179.698 0.400 . 1 . . . A 2029 LEU C . 17907 1 1189 . 1 1 94 94 LEU CA C 13 57.216 0.400 . 1 . . . A 2029 LEU CA . 17907 1 1190 . 1 1 94 94 LEU CB C 13 42.078 0.400 . 1 . . . A 2029 LEU CB . 17907 1 1191 . 1 1 94 94 LEU CG C 13 26.344 0.400 . 1 . . . A 2029 LEU CG . 17907 1 1192 . 1 1 94 94 LEU CD1 C 13 12.680 0.400 . 1 . . . A 2029 LEU CD1 . 17907 1 1193 . 1 1 94 94 LEU N N 15 119.867 0.400 . 1 . . . A 2029 LEU N . 17907 1 1194 . 1 1 95 95 SER H H 1 7.909 0.020 . 1 . . . A 2030 SER H . 17907 1 1195 . 1 1 95 95 SER HA H 1 4.381 0.020 . 1 . . . A 2030 SER HA . 17907 1 1196 . 1 1 95 95 SER HB2 H 1 3.961 0.020 . 2 . . . A 2030 SER HB2 . 17907 1 1197 . 1 1 95 95 SER HB3 H 1 4.018 0.020 . 2 . . . A 2030 SER HB3 . 17907 1 1198 . 1 1 95 95 SER C C 13 179.360 0.400 . 1 . . . A 2030 SER C . 17907 1 1199 . 1 1 95 95 SER CA C 13 60.245 0.400 . 1 . . . A 2030 SER CA . 17907 1 1200 . 1 1 95 95 SER CB C 13 63.740 0.400 . 1 . . . A 2030 SER CB . 17907 1 1201 . 1 1 95 95 SER N N 15 113.691 0.400 . 1 . . . A 2030 SER N . 17907 1 1202 . 1 1 96 96 SER H H 1 7.750 0.020 . 1 . . . A 2031 SER H . 17907 1 1203 . 1 1 96 96 SER HA H 1 4.509 0.020 . 1 . . . A 2031 SER HA . 17907 1 1204 . 1 1 96 96 SER HB2 H 1 3.928 0.020 . 2 . . . A 2031 SER HB2 . 17907 1 1205 . 1 1 96 96 SER HB3 H 1 3.990 0.020 . 2 . . . A 2031 SER HB3 . 17907 1 1206 . 1 1 96 96 SER C C 13 175.084 0.400 . 1 . . . A 2031 SER C . 17907 1 1207 . 1 1 96 96 SER CA C 13 58.982 0.400 . 1 . . . A 2031 SER CA . 17907 1 1208 . 1 1 96 96 SER CB C 13 64.010 0.400 . 1 . . . A 2031 SER CB . 17907 1 1209 . 1 1 96 96 SER N N 15 115.935 0.400 . 1 . . . A 2031 SER N . 17907 1 1210 . 1 1 97 97 GLN H H 1 7.989 0.020 . 1 . . . A 2032 GLN H . 17907 1 1211 . 1 1 97 97 GLN HA H 1 4.355 0.020 . 1 . . . A 2032 GLN HA . 17907 1 1212 . 1 1 97 97 GLN HB2 H 1 2.085 0.020 . 2 . . . A 2032 GLN HB2 . 17907 1 1213 . 1 1 97 97 GLN HB3 H 1 2.185 0.020 . 2 . . . A 2032 GLN HB3 . 17907 1 1214 . 1 1 97 97 GLN HG2 H 1 2.363 0.020 . 2 . . . A 2032 GLN HG2 . 17907 1 1215 . 1 1 97 97 GLN HG3 H 1 2.469 0.020 . 2 . . . A 2032 GLN HG3 . 17907 1 1216 . 1 1 97 97 GLN HE21 H 1 7.530 0.020 . 2 . . . A 2032 GLN HE21 . 17907 1 1217 . 1 1 97 97 GLN HE22 H 1 6.867 0.020 . 2 . . . A 2032 GLN HE22 . 17907 1 1218 . 1 1 97 97 GLN C C 13 174.725 0.400 . 1 . . . A 2032 GLN C . 17907 1 1219 . 1 1 97 97 GLN CA C 13 56.412 0.400 . 1 . . . A 2032 GLN CA . 17907 1 1220 . 1 1 97 97 GLN CB C 13 29.274 0.400 . 1 . . . A 2032 GLN CB . 17907 1 1221 . 1 1 97 97 GLN CG C 13 33.964 0.400 . 1 . . . A 2032 GLN CG . 17907 1 1222 . 1 1 97 97 GLN N N 15 121.247 0.400 . 1 . . . A 2032 GLN N . 17907 1 1223 . 1 1 97 97 GLN NE2 N 15 111.982 0.400 . 1 . . . A 2032 GLN NE2 . 17907 1 1224 . 1 1 98 98 GLY H H 1 8.395 0.020 . 1 . . . A 2033 GLY H . 17907 1 1225 . 1 1 98 98 GLY HA2 H 1 4.014 0.020 . 2 . . . A 2033 GLY HA2 . 17907 1 1226 . 1 1 98 98 GLY HA3 H 1 4.034 0.020 . 2 . . . A 2033 GLY HA3 . 17907 1 1227 . 1 1 98 98 GLY C C 13 176.453 0.400 . 1 . . . A 2033 GLY C . 17907 1 1228 . 1 1 98 98 GLY CA C 13 45.493 0.400 . 1 . . . A 2033 GLY CA . 17907 1 1229 . 1 1 98 98 GLY N N 15 109.867 0.400 . 1 . . . A 2033 GLY N . 17907 1 1230 . 1 1 99 99 THR H H 1 7.749 0.020 . 1 . . . A 2034 THR H . 17907 1 1231 . 1 1 99 99 THR HA H 1 4.197 0.020 . 1 . . . A 2034 THR HA . 17907 1 1232 . 1 1 99 99 THR HB H 1 4.070 0.020 . 1 . . . A 2034 THR HB . 17907 1 1233 . 1 1 99 99 THR C C 13 173.566 0.400 . 1 . . . A 2034 THR C . 17907 1 1234 . 1 1 99 99 THR CA C 13 63.175 0.400 . 1 . . . A 2034 THR CA . 17907 1 1235 . 1 1 99 99 THR CB C 13 70.635 0.400 . 1 . . . A 2034 THR CB . 17907 1 1236 . 1 1 99 99 THR N N 15 118.234 0.400 . 1 . . . A 2034 THR N . 17907 1 stop_ save_