data_5961 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5961 _Entry.Title ; Binding site structure of one LRP/RAP complex - implications for a common ligand/receptor binding motif ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-09-30 _Entry.Accession_date 2003-10-01 _Entry.Last_release_date 2003-10-01 _Entry.Original_release_date 2003-10-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Gitte Jensen . A. . . 5961 2 Olav Andersen . M. . . 5961 3 Alexandre Bonvin . M.J.J. . . 5961 4 Ida Bjerrum-Bohr . . . . 5961 5 Michael Etzeroth . . . . 5961 6 Hans Thoegersen . C. . . 5961 7 Flemming Poulsen . M. . . 5961 8 Birthe Kragelund . B. . . 5961 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5961 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 80 5961 '1H chemical shifts' 436 5961 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2007-03-22 . original BMRB . 5961 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2FYJ 'BMRB Entry Tracking System' 5961 PDB 2FYL 'BMRB Entry Tracking System' 5961 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5961 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16938309 _Citation.Full_citation . _Citation.Title ; Binding site structure of one LRP-RAP complex: implications for a common ligand-receptor binding motif ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 362 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 700 _Citation.Page_last 716 _Citation.Year 2006 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Gitte Jensen . A. . . 5961 1 2 Olav Andersen . M. . . 5961 1 3 Alexandre Bonvin . M.J.J. . . 5961 1 4 Ida Bjerrum-Bohr . . . . 5961 1 5 Michael Etzerodt . . . . 5961 1 6 Hans Thoegersen . C. . . 5961 1 7 C. O'Shea . . . . 5961 1 8 Flemming Poulsen . M. . . 5961 1 9 Birthe Kragelund . B. . . 5961 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CR56 5961 1 HADDOCK 5961 1 NMR 5961 1 RAP 5961 1 receptor 5961 1 'recognition helix' 5961 1 stop_ save_ save_reference_1 _Citation.Sf_category citations _Citation.Sf_framecode reference_1 _Citation.Entry_ID 5961 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10747921 _Citation.Full_citation ; Andersen OM, Christensen LL, Christensen PA, Sorensen ES, Jacobsen C, Moestrup SK, Etzerodt M, Thogersen HC. Identification of the minimal functional unit in the low density lipoprotein receptor-related protein for binding the receptor-associated protein (RAP). A conserved acidic residue in the complement-type repeats is important for recognition of RAP. J Biol Chem. 2000 Jul 14;275(28):21017-24. ; _Citation.Title ; Identification of the minimal functional unit in the low density lipoprotein receptor-related protein for binding the receptor-associated protein (RAP). A conserved acidic residue in the complement-type repeats is important for recognition of RAP. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 275 _Citation.Journal_issue 28 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0021-9258 _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 21017 _Citation.Page_last 21024 _Citation.Year 2000 _Citation.Details ; The low density lipoprotein receptor-related protein (LRP), a member of the low density lipoprotein receptor family, mediates the internalization of a diverse set of ligands. The ligand binding sites are located in different regions of clusters consisting of approximately 40 residues, cysteine-rich complement-type repeats (CRs). The 39-40-kDa receptor-associated protein, a folding chaperone/escort protein required for efficient transport of functional LRP to the cell surface, is an antagonist of all identified ligands. To analyze the multisite inhibition by RAP in ligand binding of LRP, we have used an Escherichia coli expression system to produce fragments of the entire second ligand binding cluster of LRP (CR3-10). By ligand affinity chromatography and surface plasmon resonance analysis, we show that RAP binds to all two-repeat modules except CR910. CR10 differs from other repeats in cluster II by not containing a surface-exposed conserved acidic residue between Cys(IV) and Cys(V). By site-directed mutagenesis and ligand competition analysis, we provide evidence for a crucial importance of this conserved residue for RAP binding. We provide experimental evidence showing that two adjacent complement-type repeats, both containing a conserved acidic residue, represent a minimal unit required for efficient binding to RAP. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 O.M. Andersen O. M. . . 5961 2 2 L.L. Christensen L. L. . . 5961 2 3 P.A. Christensen P. A. . . 5961 2 4 E.S. Sorensen E. S. . . 5961 2 5 C. Jacobsen C. . . . 5961 2 6 S.K. Moestrup S. K. . . 5961 2 7 M. Etzerodt M. . . . 5961 2 8 H.C. Thogersen H. C. . . 5961 2 stop_ save_ save_reference_2 _Citation.Sf_category citations _Citation.Sf_framecode reference_2 _Citation.Entry_ID 5961 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9207124 _Citation.Full_citation ; The solution structure of the N-terminal domain of alpha2-macroglobulin receptor-associated protein. Proc Natl Acad Sci U S A. 1997 Jul 8;94(14):7521-5. ; _Citation.Title ; The solution structure of the N-terminal domain of alpha2-macroglobulin receptor-associated protein. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 94 _Citation.Journal_issue 14 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0027-8424 _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 7521 _Citation.Page_last 7525 _Citation.Year 1997 _Citation.Details ; The three-dimensional structure of the N-terminal domain (residues 18-112) of alpha2-macroglobulin receptor-associated protein (RAP) has been determined by NMR spectroscopy. The structure consists of three helices composed of residues 23-34, 39-65, and 73-88. The three helices are arranged in an up-down-up antiparallel topology. The C-terminal 20 residues were shown not to be in a well defined conformation. A structural model for the binding of RAP to the family of low-density lipoprotein receptors is proposed. It defines a role in binding for both the unordered C terminus and the structural scaffold of the core structure. Pathogenic epitopes for the rat disease Heymann nephritis, an experimental model of human membranous glomerulonephritis, have been identified in RAP and in the large endocytic receptor gp330/megalin. Here we provide the three-dimensional structure of the pathogenic epitope in RAP. The amino acid residues known to form the epitope are in a helix-loop-helix conformation, and from the structure it is possible to rationalize the published results obtained from studies of fragments of the N-terminal domain. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 P.R. Nielsen P. R. . . 5961 3 2 L. Ellgaard L. . . . 5961 3 3 M. Etzerodt M. . . . 5961 3 4 H.C. Thogersen H. C. . . 5961 3 5 F.M. Poulsen F. M. . . 5961 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CR56 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CR56 _Assembly.Entry_ID 5961 _Assembly.ID 1 _Assembly.Name 'complement type repeats 5 and 6 from LRP' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5961 1 stop_ 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 CR56 1 $CR56 . . . native . . . . . 5961 1 2 'CALCIUM (II) ION, 1' 2 $CA . . . native . . . . . 5961 1 3 'CALCIUM (II) ION, 2' 2 $CA . . . native . . . . . 5961 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 17 17 SG . . . . . . . . . . . . 5961 1 2 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . . . 5961 1 3 disulfide single . 1 . 1 CYS 24 24 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . . . 5961 1 4 disulfide single . 1 . 1 CYS 45 45 SG . 1 . 1 CYS 58 58 SG . . . . . . . . . . . . 5961 1 5 disulfide single . 1 . 1 CYS 53 53 SG . 1 . 1 CYS 71 71 SG . . . . . . . . . . . . 5961 1 6 disulfide single . 1 . 1 CYS 65 65 SG . 1 . 1 CYS 80 80 SG . . . . . . . . . . . . 5961 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID CR56 abbreviation 5961 1 'complement type repeats 5 and 6 from LRP' system 5961 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'LRP receptor unit' 5961 1 'ligand binding repeat' 5961 1 'minimal binding unit' 5961 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CR56 _Entity.Sf_category entity _Entity.Sf_framecode CR56 _Entity.Entry_ID 5961 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'complement type repeats 5 and 6' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SARTCPPNQFSCASGRCIPI SWTCDLDDDCGDRSDESASC AYPTCFPLTQFTCNNGRCIN INWRCDNDNDCGDNSDEAGC SH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8938.61 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'CR56 binds two Ca2+ ions.' _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 PDB 2FYJ . 'Nmr Solution Structure Of Calcium-Loaded Lrp Double Module' . . . . . 100.00 82 100.00 100.00 3.47e-39 . . . . 5961 1 2 no PDB 2FYL . 'Haddock Model Of The Complex Between Double Module Of Lrp, Cr56, And First Domain Of Receptor Associated Protein, Rap- D1' . . . . . 100.00 82 100.00 100.00 3.47e-39 . . . . 5961 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CR56 abbreviation 5961 1 'complement type repeats 5 and 6' common 5961 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 1 932 SER . 5961 1 2 933 ALA . 5961 1 3 934 ARG . 5961 1 4 935 THR . 5961 1 5 936 CYS . 5961 1 6 937 PRO . 5961 1 7 938 PRO . 5961 1 8 939 ASN . 5961 1 9 940 GLN . 5961 1 10 941 PHE . 5961 1 11 942 SER . 5961 1 12 943 CYS . 5961 1 13 944 ALA . 5961 1 14 945 SER . 5961 1 15 946 GLY . 5961 1 16 947 ARG . 5961 1 17 948 CYS . 5961 1 18 949 ILE . 5961 1 19 950 PRO . 5961 1 20 951 ILE . 5961 1 21 952 SER . 5961 1 22 953 TRP . 5961 1 23 954 THR . 5961 1 24 955 CYS . 5961 1 25 956 ASP . 5961 1 26 957 LEU . 5961 1 27 958 ASP . 5961 1 28 959 ASP . 5961 1 29 960 ASP . 5961 1 30 961 CYS . 5961 1 31 962 GLY . 5961 1 32 963 ASP . 5961 1 33 964 ARG . 5961 1 34 965 SER . 5961 1 35 966 ASP . 5961 1 36 967 GLU . 5961 1 37 968 SER . 5961 1 38 969 ALA . 5961 1 39 970 SER . 5961 1 40 971 CYS . 5961 1 41 972 ALA . 5961 1 42 973 TYR . 5961 1 43 974 PRO . 5961 1 44 975 THR . 5961 1 45 976 CYS . 5961 1 46 977 PHE . 5961 1 47 978 PRO . 5961 1 48 979 LEU . 5961 1 49 980 THR . 5961 1 50 981 GLN . 5961 1 51 982 PHE . 5961 1 52 983 THR . 5961 1 53 984 CYS . 5961 1 54 985 ASN . 5961 1 55 986 ASN . 5961 1 56 987 GLY . 5961 1 57 988 ARG . 5961 1 58 989 CYS . 5961 1 59 990 ILE . 5961 1 60 991 ASN . 5961 1 61 992 ILE . 5961 1 62 993 ASN . 5961 1 63 994 TRP . 5961 1 64 995 ARG . 5961 1 65 996 CYS . 5961 1 66 997 ASP . 5961 1 67 998 ASN . 5961 1 68 999 ASP . 5961 1 69 1000 ASN . 5961 1 70 1001 ASP . 5961 1 71 1002 CYS . 5961 1 72 1003 GLY . 5961 1 73 1004 ASP . 5961 1 74 1005 ASN . 5961 1 75 1006 SER . 5961 1 76 1007 ASP . 5961 1 77 1008 GLU . 5961 1 78 1009 ALA . 5961 1 79 1010 GLY . 5961 1 80 1011 CYS . 5961 1 81 1012 SER . 5961 1 82 1013 HIS . 5961 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 5961 1 . ALA 2 2 5961 1 . ARG 3 3 5961 1 . THR 4 4 5961 1 . CYS 5 5 5961 1 . PRO 6 6 5961 1 . PRO 7 7 5961 1 . ASN 8 8 5961 1 . GLN 9 9 5961 1 . PHE 10 10 5961 1 . SER 11 11 5961 1 . CYS 12 12 5961 1 . ALA 13 13 5961 1 . SER 14 14 5961 1 . GLY 15 15 5961 1 . ARG 16 16 5961 1 . CYS 17 17 5961 1 . ILE 18 18 5961 1 . PRO 19 19 5961 1 . ILE 20 20 5961 1 . SER 21 21 5961 1 . TRP 22 22 5961 1 . THR 23 23 5961 1 . CYS 24 24 5961 1 . ASP 25 25 5961 1 . LEU 26 26 5961 1 . ASP 27 27 5961 1 . ASP 28 28 5961 1 . ASP 29 29 5961 1 . CYS 30 30 5961 1 . GLY 31 31 5961 1 . ASP 32 32 5961 1 . ARG 33 33 5961 1 . SER 34 34 5961 1 . ASP 35 35 5961 1 . GLU 36 36 5961 1 . SER 37 37 5961 1 . ALA 38 38 5961 1 . SER 39 39 5961 1 . CYS 40 40 5961 1 . ALA 41 41 5961 1 . TYR 42 42 5961 1 . PRO 43 43 5961 1 . THR 44 44 5961 1 . CYS 45 45 5961 1 . PHE 46 46 5961 1 . PRO 47 47 5961 1 . LEU 48 48 5961 1 . THR 49 49 5961 1 . GLN 50 50 5961 1 . PHE 51 51 5961 1 . THR 52 52 5961 1 . CYS 53 53 5961 1 . ASN 54 54 5961 1 . ASN 55 55 5961 1 . GLY 56 56 5961 1 . ARG 57 57 5961 1 . CYS 58 58 5961 1 . ILE 59 59 5961 1 . ASN 60 60 5961 1 . ILE 61 61 5961 1 . ASN 62 62 5961 1 . TRP 63 63 5961 1 . ARG 64 64 5961 1 . CYS 65 65 5961 1 . ASP 66 66 5961 1 . ASN 67 67 5961 1 . ASP 68 68 5961 1 . ASN 69 69 5961 1 . ASP 70 70 5961 1 . CYS 71 71 5961 1 . GLY 72 72 5961 1 . ASP 73 73 5961 1 . ASN 74 74 5961 1 . SER 75 75 5961 1 . ASP 76 76 5961 1 . GLU 77 77 5961 1 . ALA 78 78 5961 1 . GLY 79 79 5961 1 . CYS 80 80 5961 1 . SER 81 81 5961 1 . HIS 82 82 5961 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 5961 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CA _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 CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CA . 5961 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5961 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CR56 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 5961 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 5961 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CR56 . 'recombinant technology' 'Escherichis coli' 'Escherichis coli' . . Escherichis coli BL21(DE3) . . . . . pT7 . . . 5961 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 5961 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _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 CA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 21 10:35:28 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 BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 5961 CA InChI=1S/Ca/q+2 InChI InChI 1.03 5961 CA [Ca++] SMILES CACTVS 3.341 5961 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 5961 CA [Ca+2] SMILES ACDLabs 10.04 5961 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 5961 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5961 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 5961 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5961 CA 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 CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5961 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5961 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'complement type repeats 5 and 6' . . . 1 $CR56 . . 0.5 . . mM . . . . 5961 1 2 CaCl2 . . . . . . . 10 . . mM . . . . 5961 1 3 MgCl2 . . . . . . . 1 . . mM . . . . 5961 1 4 NaCl . . . . . . . 100 . . mM . . . . 5961 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5961 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'complement type repeats 5 and 6' '[U-99% 15N]' . . 1 $CR56 . . 0.5 . . mM . . . . 5961 2 2 CaCl2 . . . . . . . 10 . . mM . . . . 5961 2 3 MgCl2 . . . . . . . 1 . . mM . . . . 5961 2 4 NaCl . . . . . . . 100 . . mM . . . . 5961 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions _Sample_condition_list.Entry_ID 5961 _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 7.0 0.1 pH 5961 1 temperature 298 1 K 5961 1 stop_ save_ ############################ # Computer software used # ############################ save_PRONTO _Software.Sf_category software _Software.Sf_framecode PRONTO _Software.Entry_ID 5961 _Software.ID 1 _Software.Type . _Software.Name PRONTO _Software.Version 20020517 _Software.DOI . _Software.Details ; 'Carlsberg A/S' Gamle Carlsberg Vej 10, DK-2500 Valby mk@crc.dk ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'assignment tool' 5961 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5961 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5961 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5961 _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 NMR_spectrometer_1 Varian UNITY . 750 . . . 5961 1 2 NMR_spectrometer_2 Varian UNITY . 800 . . . 5961 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 5961 _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 DQF-COSY . . . . . . . . . . . . . . . . 1 $conditions . . . . . . . . . . . . . . . . . . . . . 5961 1 2 NOESY . . . . . . . . . . . . . . . . 1 $conditions . . . . . . . . . . . . . . . . . . . . . 5961 1 3 TOCSY . . . . . . . . . . . . . . . . 1 $conditions . . . . . . . . . . . . . . . . . . . . . 5961 1 4 15N-HSQC . . . . . . . . . . . . . . . . 1 $conditions . . . . . . . . . . . . . . . . . . . . . 5961 1 5 15N-NOESY-HSQC . . . . . . . . . . . . . . . . 1 $conditions . . . . . . . . . . . . . . . . . . . . . 5961 1 6 15N-TOCSY-HSQC . . . . . . . . . . . . . . . . 1 $conditions . . . . . . . . . . . . . . . . . . . . . 5961 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5961 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5961 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.10132905 . . . . . 5961 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_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 5961 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 DQF-COSY . . . 5961 1 2 NOESY . . . 5961 1 3 TOCSY . . . 5961 1 4 15N-HSQC . . . 5961 1 5 15N-NOESY-HSQC . . . 5961 1 6 15N-TOCSY-HSQC . . . 5961 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER H H 1 7.80 . . 1 . . . . . . . . . 5961 1 2 . 1 1 1 1 SER HA H 1 4.44 . . 1 . . . . . . . . . 5961 1 3 . 1 1 1 1 SER HB2 H 1 2.94 . . 2 . . . . . . . . . 5961 1 4 . 1 1 1 1 SER HB3 H 1 2.79 . . 2 . . . . . . . . . 5961 1 5 . 1 1 1 1 SER N N 15 118.41 . . 1 . . . . . . . . . 5961 1 6 . 1 1 2 2 ALA HB1 H 1 1.34 . . 1 . . . . . . . . . 5961 1 7 . 1 1 2 2 ALA HB2 H 1 1.34 . . 1 . . . . . . . . . 5961 1 8 . 1 1 2 2 ALA HB3 H 1 1.34 . . 1 . . . . . . . . . 5961 1 9 . 1 1 2 2 ALA HA H 1 4.28 . . 1 . . . . . . . . . 5961 1 10 . 1 1 3 3 ARG H H 1 8.39 . . 1 . . . . . . . . . 5961 1 11 . 1 1 3 3 ARG HA H 1 4.39 . . 1 . . . . . . . . . 5961 1 12 . 1 1 3 3 ARG HB3 H 1 1.82 . . 2 . . . . . . . . . 5961 1 13 . 1 1 3 3 ARG HB2 H 1 1.71 . . 2 . . . . . . . . . 5961 1 14 . 1 1 3 3 ARG HG2 H 1 1.56 . . 2 . . . . . . . . . 5961 1 15 . 1 1 3 3 ARG HD2 H 1 3.13 . . 2 . . . . . . . . . 5961 1 16 . 1 1 3 3 ARG N N 15 120.65 . . 1 . . . . . . . . . 5961 1 17 . 1 1 4 4 THR H H 1 8.14 . . 1 . . . . . . . . . 5961 1 18 . 1 1 4 4 THR HA H 1 4.28 . . 1 . . . . . . . . . 5961 1 19 . 1 1 4 4 THR HG21 H 1 1.13 . . 1 . . . . . . . . . 5961 1 20 . 1 1 4 4 THR HG22 H 1 1.13 . . 1 . . . . . . . . . 5961 1 21 . 1 1 4 4 THR HG23 H 1 1.13 . . 1 . . . . . . . . . 5961 1 22 . 1 1 4 4 THR HB H 1 4.10 . . 1 . . . . . . . . . 5961 1 23 . 1 1 4 4 THR N N 15 115.81 . . 1 . . . . . . . . . 5961 1 24 . 1 1 5 5 CYS H H 1 8.38 . . 1 . . . . . . . . . 5961 1 25 . 1 1 5 5 CYS HA H 1 5.06 . . 1 . . . . . . . . . 5961 1 26 . 1 1 5 5 CYS HB3 H 1 2.42 . . 2 . . . . . . . . . 5961 1 27 . 1 1 5 5 CYS HB2 H 1 2.84 . . 2 . . . . . . . . . 5961 1 28 . 1 1 5 5 CYS N N 15 122.35 . . 1 . . . . . . . . . 5961 1 29 . 1 1 6 6 PRO HG2 H 1 1.92 . . 2 . . . . . . . . . 5961 1 30 . 1 1 6 6 PRO HB3 H 1 1.67 . . 2 . . . . . . . . . 5961 1 31 . 1 1 6 6 PRO HB2 H 1 2.44 . . 2 . . . . . . . . . 5961 1 32 . 1 1 6 6 PRO HD3 H 1 3.41 . . 2 . . . . . . . . . 5961 1 33 . 1 1 6 6 PRO HD2 H 1 3.84 . . 2 . . . . . . . . . 5961 1 34 . 1 1 6 6 PRO HG3 H 1 1.86 . . 2 . . . . . . . . . 5961 1 35 . 1 1 7 7 PRO HD3 H 1 3.54 . . 2 . . . . . . . . . 5961 1 36 . 1 1 7 7 PRO HG3 H 1 1.97 . . 2 . . . . . . . . . 5961 1 37 . 1 1 7 7 PRO HB3 H 1 1.82 . . 2 . . . . . . . . . 5961 1 38 . 1 1 7 7 PRO HB2 H 1 2.30 . . 2 . . . . . . . . . 5961 1 39 . 1 1 7 7 PRO HA H 1 4.30 . . 1 . . . . . . . . . 5961 1 40 . 1 1 7 7 PRO HG2 H 1 2.02 . . 2 . . . . . . . . . 5961 1 41 . 1 1 7 7 PRO HD2 H 1 3.74 . . 2 . . . . . . . . . 5961 1 42 . 1 1 8 8 ASN HA H 1 4.42 . . 1 . . . . . . . . . 5961 1 43 . 1 1 8 8 ASN HB2 H 1 3.08 . . 2 . . . . . . . . . 5961 1 44 . 1 1 8 8 ASN HB3 H 1 2.89 . . 2 . . . . . . . . . 5961 1 45 . 1 1 8 8 ASN HD22 H 1 6.87 . . 2 . . . . . . . . . 5961 1 46 . 1 1 8 8 ASN HD21 H 1 7.53 . . 2 . . . . . . . . . 5961 1 47 . 1 1 8 8 ASN ND2 N 15 113.05 . . 1 . . . . . . . . . 5961 1 48 . 1 1 8 8 ASN H H 1 7.53 . . 1 . . . . . . . . . 5961 1 49 . 1 1 9 9 GLN HB3 H 1 1.77 . . 2 . . . . . . . . . 5961 1 50 . 1 1 9 9 GLN HB2 H 1 2.12 . . 2 . . . . . . . . . 5961 1 51 . 1 1 9 9 GLN H H 1 7.86 . . 1 . . . . . . . . . 5961 1 52 . 1 1 9 9 GLN HA H 1 4.79 . . 1 . . . . . . . . . 5961 1 53 . 1 1 9 9 GLN N N 15 118.12 . . 1 . . . . . . . . . 5961 1 54 . 1 1 9 9 GLN HE22 H 1 6.31 . . 2 . . . . . . . . . 5961 1 55 . 1 1 9 9 GLN HE21 H 1 7.04 . . 2 . . . . . . . . . 5961 1 56 . 1 1 9 9 GLN NE2 N 15 108.09 . . 1 . . . . . . . . . 5961 1 57 . 1 1 9 9 GLN HG3 H 1 1.85 . . 2 . . . . . . . . . 5961 1 58 . 1 1 9 9 GLN HG2 H 1 2.43 . . 2 . . . . . . . . . 5961 1 59 . 1 1 10 10 PHE H H 1 9.73 . . 1 . . . . . . . . . 5961 1 60 . 1 1 10 10 PHE N N 15 123.55 . . 1 . . . . . . . . . 5961 1 61 . 1 1 10 10 PHE HA H 1 4.57 . . 1 . . . . . . . . . 5961 1 62 . 1 1 10 10 PHE HB3 H 1 2.66 . . 2 . . . . . . . . . 5961 1 63 . 1 1 10 10 PHE HB2 H 1 2.73 . . 2 . . . . . . . . . 5961 1 64 . 1 1 10 10 PHE HE1 H 1 7.28 . . 3 . . . . . . . . . 5961 1 65 . 1 1 10 10 PHE HD1 H 1 7.04 . . 3 . . . . . . . . . 5961 1 66 . 1 1 10 10 PHE HZ H 1 7.32 . . 1 . . . . . . . . . 5961 1 67 . 1 1 11 11 SER H H 1 7.57 . . 1 . . . . . . . . . 5961 1 68 . 1 1 11 11 SER HA H 1 4.59 . . 1 . . . . . . . . . 5961 1 69 . 1 1 11 11 SER N N 15 120.78 . . 1 . . . . . . . . . 5961 1 70 . 1 1 11 11 SER HB3 H 1 3.45 . . 2 . . . . . . . . . 5961 1 71 . 1 1 11 11 SER HB2 H 1 3.52 . . 2 . . . . . . . . . 5961 1 72 . 1 1 12 12 CYS H H 1 8.70 . . 1 . . . . . . . . . 5961 1 73 . 1 1 12 12 CYS HA H 1 4.61 . . 1 . . . . . . . . . 5961 1 74 . 1 1 12 12 CYS N N 15 125.71 . . 1 . . . . . . . . . 5961 1 75 . 1 1 12 12 CYS HB3 H 1 3.10 . . 2 . . . . . . . . . 5961 1 76 . 1 1 12 12 CYS HB2 H 1 3.49 . . 2 . . . . . . . . . 5961 1 77 . 1 1 13 13 ALA H H 1 9.16 . . 1 . . . . . . . . . 5961 1 78 . 1 1 13 13 ALA HA H 1 4.05 . . 1 . . . . . . . . . 5961 1 79 . 1 1 13 13 ALA HB1 H 1 1.55 . . 1 . . . . . . . . . 5961 1 80 . 1 1 13 13 ALA HB2 H 1 1.55 . . 1 . . . . . . . . . 5961 1 81 . 1 1 13 13 ALA HB3 H 1 1.55 . . 1 . . . . . . . . . 5961 1 82 . 1 1 13 13 ALA N N 15 129.85 . . 1 . . . . . . . . . 5961 1 83 . 1 1 14 14 SER HB3 H 1 3.48 . . 2 . . . . . . . . . 5961 1 84 . 1 1 14 14 SER H H 1 7.98 . . 1 . . . . . . . . . 5961 1 85 . 1 1 14 14 SER HA H 1 4.21 . . 1 . . . . . . . . . 5961 1 86 . 1 1 14 14 SER N N 15 110.32 . . 1 . . . . . . . . . 5961 1 87 . 1 1 14 14 SER HB2 H 1 3.91 . . 2 . . . . . . . . . 5961 1 88 . 1 1 15 15 GLY H H 1 7.86 . . 1 . . . . . . . . . 5961 1 89 . 1 1 15 15 GLY HA2 H 1 4.41 . . 2 . . . . . . . . . 5961 1 90 . 1 1 15 15 GLY N N 15 110.80 . . 1 . . . . . . . . . 5961 1 91 . 1 1 15 15 GLY HA3 H 1 3.49 . . 2 . . . . . . . . . 5961 1 92 . 1 1 16 16 ARG H H 1 7.15 . . 1 . . . . . . . . . 5961 1 93 . 1 1 16 16 ARG HA H 1 4.16 . . 1 . . . . . . . . . 5961 1 94 . 1 1 16 16 ARG N N 15 120.87 . . 1 . . . . . . . . . 5961 1 95 . 1 1 16 16 ARG HB2 H 1 1.64 . . 2 . . . . . . . . . 5961 1 96 . 1 1 16 16 ARG HG2 H 1 1.71 . . 2 . . . . . . . . . 5961 1 97 . 1 1 16 16 ARG HB3 H 1 1.81 . . 2 . . . . . . . . . 5961 1 98 . 1 1 16 16 ARG HD2 H 1 3.22 . . 2 . . . . . . . . . 5961 1 99 . 1 1 17 17 CYS H H 1 8.52 . . 1 . . . . . . . . . 5961 1 100 . 1 1 17 17 CYS HB3 H 1 2.72 . . 2 . . . . . . . . . 5961 1 101 . 1 1 17 17 CYS HB2 H 1 3.15 . . 2 . . . . . . . . . 5961 1 102 . 1 1 17 17 CYS HA H 1 5.57 . . 1 . . . . . . . . . 5961 1 103 . 1 1 17 17 CYS N N 15 124.01 . . 1 . . . . . . . . . 5961 1 104 . 1 1 18 18 ILE HB H 1 1.86 . . 1 . . . . . . . . . 5961 1 105 . 1 1 18 18 ILE HG21 H 1 0.95 . . 1 . . . . . . . . . 5961 1 106 . 1 1 18 18 ILE HG22 H 1 0.95 . . 1 . . . . . . . . . 5961 1 107 . 1 1 18 18 ILE HG23 H 1 0.95 . . 1 . . . . . . . . . 5961 1 108 . 1 1 18 18 ILE HG13 H 1 1.33 . . 2 . . . . . . . . . 5961 1 109 . 1 1 18 18 ILE HG12 H 1 1.56 . . 2 . . . . . . . . . 5961 1 110 . 1 1 18 18 ILE HD11 H 1 0.98 . . 1 . . . . . . . . . 5961 1 111 . 1 1 18 18 ILE HD12 H 1 0.98 . . 1 . . . . . . . . . 5961 1 112 . 1 1 18 18 ILE HD13 H 1 0.98 . . 1 . . . . . . . . . 5961 1 113 . 1 1 18 18 ILE H H 1 8.94 . . 1 . . . . . . . . . 5961 1 114 . 1 1 18 18 ILE N N 15 116.83 . . 1 . . . . . . . . . 5961 1 115 . 1 1 18 18 ILE HA H 1 4.60 . . 1 . . . . . . . . . 5961 1 116 . 1 1 19 19 PRO HB2 H 1 1.99 . . 2 . . . . . . . . . 5961 1 117 . 1 1 19 19 PRO HB3 H 1 0.74 . . 2 . . . . . . . . . 5961 1 118 . 1 1 19 19 PRO HA H 1 4.11 . . 1 . . . . . . . . . 5961 1 119 . 1 1 20 20 ILE HA H 1 3.84 . . 1 . . . . . . . . . 5961 1 120 . 1 1 20 20 ILE HG13 H 1 1.24 . . 2 . . . . . . . . . 5961 1 121 . 1 1 20 20 ILE HG12 H 1 1.39 . . 2 . . . . . . . . . 5961 1 122 . 1 1 20 20 ILE HG21 H 1 0.89 . . 1 . . . . . . . . . 5961 1 123 . 1 1 20 20 ILE HG22 H 1 0.89 . . 1 . . . . . . . . . 5961 1 124 . 1 1 20 20 ILE HG23 H 1 0.89 . . 1 . . . . . . . . . 5961 1 125 . 1 1 20 20 ILE H H 1 7.98 . . 1 . . . . . . . . . 5961 1 126 . 1 1 20 20 ILE N N 15 123.90 . . 1 . . . . . . . . . 5961 1 127 . 1 1 20 20 ILE HB H 1 1.56 . . 1 . . . . . . . . . 5961 1 128 . 1 1 20 20 ILE HD11 H 1 0.91 . . 1 . . . . . . . . . 5961 1 129 . 1 1 20 20 ILE HD12 H 1 0.91 . . 1 . . . . . . . . . 5961 1 130 . 1 1 20 20 ILE HD13 H 1 0.91 . . 1 . . . . . . . . . 5961 1 131 . 1 1 21 21 SER HB2 H 1 4.17 . . 2 . . . . . . . . . 5961 1 132 . 1 1 21 21 SER HB3 H 1 3.92 . . 2 . . . . . . . . . 5961 1 133 . 1 1 21 21 SER HA H 1 4.36 . . 1 . . . . . . . . . 5961 1 134 . 1 1 22 22 TRP HE1 H 1 10.06 . . 1 . . . . . . . . . 5961 1 135 . 1 1 22 22 TRP HD1 H 1 6.96 . . 1 . . . . . . . . . 5961 1 136 . 1 1 22 22 TRP HZ2 H 1 7.47 . . 1 . . . . . . . . . 5961 1 137 . 1 1 22 22 TRP HH2 H 1 7.27 . . 1 . . . . . . . . . 5961 1 138 . 1 1 22 22 TRP H H 1 7.93 . . 1 . . . . . . . . . 5961 1 139 . 1 1 22 22 TRP HA H 1 5.16 . . 1 . . . . . . . . . 5961 1 140 . 1 1 22 22 TRP HB2 H 1 3.67 . . 2 . . . . . . . . . 5961 1 141 . 1 1 22 22 TRP N N 15 120.60 . . 1 . . . . . . . . . 5961 1 142 . 1 1 22 22 TRP NE1 N 15 127.64 . . 1 . . . . . . . . . 5961 1 143 . 1 1 22 22 TRP HB3 H 1 3.23 . . 2 . . . . . . . . . 5961 1 144 . 1 1 22 22 TRP HE3 H 1 7.35 . . 1 . . . . . . . . . 5961 1 145 . 1 1 22 22 TRP HZ3 H 1 7.23 . . 1 . . . . . . . . . 5961 1 146 . 1 1 23 23 THR HG21 H 1 0.51 . . 1 . . . . . . . . . 5961 1 147 . 1 1 23 23 THR HG22 H 1 0.51 . . 1 . . . . . . . . . 5961 1 148 . 1 1 23 23 THR HG23 H 1 0.51 . . 1 . . . . . . . . . 5961 1 149 . 1 1 23 23 THR HB H 1 4.00 . . 1 . . . . . . . . . 5961 1 150 . 1 1 23 23 THR H H 1 8.26 . . 1 . . . . . . . . . 5961 1 151 . 1 1 23 23 THR N N 15 116.56 . . 1 . . . . . . . . . 5961 1 152 . 1 1 23 23 THR HA H 1 4.41 . . 1 . . . . . . . . . 5961 1 153 . 1 1 24 24 CYS HB2 H 1 3.14 . . 2 . . . . . . . . . 5961 1 154 . 1 1 24 24 CYS HB3 H 1 2.97 . . 2 . . . . . . . . . 5961 1 155 . 1 1 24 24 CYS H H 1 8.81 . . 1 . . . . . . . . . 5961 1 156 . 1 1 24 24 CYS HA H 1 4.90 . . 1 . . . . . . . . . 5961 1 157 . 1 1 24 24 CYS N N 15 117.78 . . 1 . . . . . . . . . 5961 1 158 . 1 1 25 25 ASP HB2 H 1 3.07 . . 2 . . . . . . . . . 5961 1 159 . 1 1 25 25 ASP HB3 H 1 2.38 . . 2 . . . . . . . . . 5961 1 160 . 1 1 25 25 ASP H H 1 9.99 . . 1 . . . . . . . . . 5961 1 161 . 1 1 25 25 ASP HA H 1 4.87 . . 1 . . . . . . . . . 5961 1 162 . 1 1 25 25 ASP N N 15 122.38 . . 1 . . . . . . . . . 5961 1 163 . 1 1 26 26 LEU H H 1 9.07 . . 1 . . . . . . . . . 5961 1 164 . 1 1 26 26 LEU HA H 1 3.48 . . 1 . . . . . . . . . 5961 1 165 . 1 1 26 26 LEU HB2 H 1 2.30 . . 2 . . . . . . . . . 5961 1 166 . 1 1 26 26 LEU HB3 H 1 1.34 . . 2 . . . . . . . . . 5961 1 167 . 1 1 26 26 LEU HG H 1 1.18 . . 1 . . . . . . . . . 5961 1 168 . 1 1 26 26 LEU HD11 H 1 0.31 . . 2 . . . . . . . . . 5961 1 169 . 1 1 26 26 LEU HD12 H 1 0.31 . . 2 . . . . . . . . . 5961 1 170 . 1 1 26 26 LEU HD13 H 1 0.31 . . 2 . . . . . . . . . 5961 1 171 . 1 1 26 26 LEU HD21 H 1 0.62 . . 2 . . . . . . . . . 5961 1 172 . 1 1 26 26 LEU HD22 H 1 0.62 . . 2 . . . . . . . . . 5961 1 173 . 1 1 26 26 LEU HD23 H 1 0.62 . . 2 . . . . . . . . . 5961 1 174 . 1 1 26 26 LEU N N 15 114.39 . . 1 . . . . . . . . . 5961 1 175 . 1 1 27 27 ASP H H 1 7.62 . . 1 . . . . . . . . . 5961 1 176 . 1 1 27 27 ASP HA H 1 4.84 . . 1 . . . . . . . . . 5961 1 177 . 1 1 27 27 ASP HB2 H 1 2.59 . . 2 . . . . . . . . . 5961 1 178 . 1 1 27 27 ASP HB3 H 1 2.45 . . 2 . . . . . . . . . 5961 1 179 . 1 1 27 27 ASP N N 15 118.76 . . 1 . . . . . . . . . 5961 1 180 . 1 1 29 29 ASP H H 1 10.19 . . 1 . . . . . . . . . 5961 1 181 . 1 1 29 29 ASP HA H 1 4.83 . . 1 . . . . . . . . . 5961 1 182 . 1 1 29 29 ASP N N 15 127.52 . . 1 . . . . . . . . . 5961 1 183 . 1 1 29 29 ASP HB3 H 1 2.82 . . 2 . . . . . . . . . 5961 1 184 . 1 1 29 29 ASP HB2 H 1 3.02 . . 2 . . . . . . . . . 5961 1 185 . 1 1 30 30 CYS H H 1 8.56 . . 1 . . . . . . . . . 5961 1 186 . 1 1 30 30 CYS HB2 H 1 3.51 . . 2 . . . . . . . . . 5961 1 187 . 1 1 30 30 CYS N N 15 118.21 . . 1 . . . . . . . . . 5961 1 188 . 1 1 30 30 CYS HA H 1 4.77 . . 1 . . . . . . . . . 5961 1 189 . 1 1 30 30 CYS HB3 H 1 3.17 . . 2 . . . . . . . . . 5961 1 190 . 1 1 31 31 GLY H H 1 9.44 . . 1 . . . . . . . . . 5961 1 191 . 1 1 31 31 GLY HA3 H 1 3.66 . . 2 . . . . . . . . . 5961 1 192 . 1 1 31 31 GLY N N 15 114.60 . . 1 . . . . . . . . . 5961 1 193 . 1 1 31 31 GLY HA2 H 1 4.42 . . 2 . . . . . . . . . 5961 1 194 . 1 1 32 32 ASP H H 1 7.30 . . 1 . . . . . . . . . 5961 1 195 . 1 1 32 32 ASP N N 15 118.25 . . 1 . . . . . . . . . 5961 1 196 . 1 1 32 32 ASP HB2 H 1 3.70 . . 2 . . . . . . . . . 5961 1 197 . 1 1 32 32 ASP HB3 H 1 3.51 . . 2 . . . . . . . . . 5961 1 198 . 1 1 32 32 ASP HA H 1 4.74 . . 1 . . . . . . . . . 5961 1 199 . 1 1 33 33 ARG H H 1 9.34 . . 1 . . . . . . . . . 5961 1 200 . 1 1 33 33 ARG HA H 1 3.70 . . 1 . . . . . . . . . 5961 1 201 . 1 1 33 33 ARG N N 15 115.49 . . 1 . . . . . . . . . 5961 1 202 . 1 1 33 33 ARG HB2 H 1 1.94 . . 2 . . . . . . . . . 5961 1 203 . 1 1 33 33 ARG HB3 H 1 2.14 . . 2 . . . . . . . . . 5961 1 204 . 1 1 33 33 ARG HG2 H 1 1.30 . . 2 . . . . . . . . . 5961 1 205 . 1 1 33 33 ARG HG3 H 1 1.52 . . 2 . . . . . . . . . 5961 1 206 . 1 1 34 34 SER H H 1 9.16 . . 1 . . . . . . . . . 5961 1 207 . 1 1 34 34 SER HA H 1 4.21 . . 1 . . . . . . . . . 5961 1 208 . 1 1 34 34 SER N N 15 116.68 . . 1 . . . . . . . . . 5961 1 209 . 1 1 34 34 SER HB2 H 1 4.41 . . 2 . . . . . . . . . 5961 1 210 . 1 1 34 34 SER HB3 H 1 4.09 . . 2 . . . . . . . . . 5961 1 211 . 1 1 35 35 ASP HB3 H 1 2.51 . . 2 . . . . . . . . . 5961 1 212 . 1 1 35 35 ASP HB2 H 1 2.95 . . 2 . . . . . . . . . 5961 1 213 . 1 1 35 35 ASP H H 1 10.38 . . 1 . . . . . . . . . 5961 1 214 . 1 1 35 35 ASP HA H 1 4.11 . . 1 . . . . . . . . . 5961 1 215 . 1 1 35 35 ASP N N 15 115.85 . . 1 . . . . . . . . . 5961 1 216 . 1 1 36 36 GLU H H 1 7.65 . . 1 . . . . . . . . . 5961 1 217 . 1 1 36 36 GLU HB3 H 1 1.50 . . 2 . . . . . . . . . 5961 1 218 . 1 1 36 36 GLU N N 15 121.48 . . 1 . . . . . . . . . 5961 1 219 . 1 1 36 36 GLU HA H 1 4.89 . . 1 . . . . . . . . . 5961 1 220 . 1 1 36 36 GLU HG3 H 1 2.35 . . 2 . . . . . . . . . 5961 1 221 . 1 1 37 37 SER H H 1 7.51 . . 1 . . . . . . . . . 5961 1 222 . 1 1 37 37 SER HA H 1 4.63 . . 1 . . . . . . . . . 5961 1 223 . 1 1 37 37 SER N N 15 116.22 . . 1 . . . . . . . . . 5961 1 224 . 1 1 37 37 SER HB3 H 1 3.93 . . 2 . . . . . . . . . 5961 1 225 . 1 1 37 37 SER HB2 H 1 4.23 . . 2 . . . . . . . . . 5961 1 226 . 1 1 38 38 ALA HA H 1 4.29 . . 1 . . . . . . . . . 5961 1 227 . 1 1 38 38 ALA HB1 H 1 1.46 . . 1 . . . . . . . . . 5961 1 228 . 1 1 38 38 ALA HB2 H 1 1.46 . . 1 . . . . . . . . . 5961 1 229 . 1 1 38 38 ALA HB3 H 1 1.46 . . 1 . . . . . . . . . 5961 1 230 . 1 1 38 38 ALA H H 1 8.46 . . 1 . . . . . . . . . 5961 1 231 . 1 1 39 39 SER H H 1 8.01 . . 1 . . . . . . . . . 5961 1 232 . 1 1 39 39 SER HA H 1 4.22 . . 1 . . . . . . . . . 5961 1 233 . 1 1 39 39 SER N N 15 111.96 . . 1 . . . . . . . . . 5961 1 234 . 1 1 39 39 SER HB3 H 1 3.84 . . 2 . . . . . . . . . 5961 1 235 . 1 1 40 40 CYS H H 1 7.81 . . 1 . . . . . . . . . 5961 1 236 . 1 1 40 40 CYS HA H 1 4.31 . . 1 . . . . . . . . . 5961 1 237 . 1 1 40 40 CYS HB2 H 1 2.56 . . 2 . . . . . . . . . 5961 1 238 . 1 1 40 40 CYS HB3 H 1 2.16 . . 2 . . . . . . . . . 5961 1 239 . 1 1 40 40 CYS N N 15 120.52 . . 1 . . . . . . . . . 5961 1 240 . 1 1 41 41 ALA H H 1 8.17 . . 1 . . . . . . . . . 5961 1 241 . 1 1 41 41 ALA HA H 1 4.38 . . 1 . . . . . . . . . 5961 1 242 . 1 1 41 41 ALA HB1 H 1 1.22 . . 1 . . . . . . . . . 5961 1 243 . 1 1 41 41 ALA HB2 H 1 1.22 . . 1 . . . . . . . . . 5961 1 244 . 1 1 41 41 ALA HB3 H 1 1.22 . . 1 . . . . . . . . . 5961 1 245 . 1 1 41 41 ALA N N 15 126.02 . . 1 . . . . . . . . . 5961 1 246 . 1 1 42 42 TYR H H 1 7.96 . . 1 . . . . . . . . . 5961 1 247 . 1 1 42 42 TYR HB2 H 1 3.12 . . 2 . . . . . . . . . 5961 1 248 . 1 1 42 42 TYR HB3 H 1 2.65 . . 2 . . . . . . . . . 5961 1 249 . 1 1 42 42 TYR HD1 H 1 7.06 . . 3 . . . . . . . . . 5961 1 250 . 1 1 42 42 TYR HE1 H 1 6.66 . . 3 . . . . . . . . . 5961 1 251 . 1 1 42 42 TYR N N 15 121.81 . . 1 . . . . . . . . . 5961 1 252 . 1 1 42 42 TYR HA H 1 4.80 . . 1 . . . . . . . . . 5961 1 253 . 1 1 43 43 PRO HB2 H 1 2.27 . . 2 . . . . . . . . . 5961 1 254 . 1 1 43 43 PRO HG3 H 1 2.03 . . 2 . . . . . . . . . 5961 1 255 . 1 1 43 43 PRO HB3 H 1 1.91 . . 2 . . . . . . . . . 5961 1 256 . 1 1 43 43 PRO HD3 H 1 3.71 . . 2 . . . . . . . . . 5961 1 257 . 1 1 43 43 PRO HD2 H 1 3.87 . . 2 . . . . . . . . . 5961 1 258 . 1 1 43 43 PRO HA H 1 4.43 . . 1 . . . . . . . . . 5961 1 259 . 1 1 43 43 PRO HG2 H 1 2.56 . . 2 . . . . . . . . . 5961 1 260 . 1 1 44 44 THR H H 1 8.01 . . 1 . . . . . . . . . 5961 1 261 . 1 1 44 44 THR HA H 1 4.21 . . 1 . . . . . . . . . 5961 1 262 . 1 1 44 44 THR HG21 H 1 1.16 . . 1 . . . . . . . . . 5961 1 263 . 1 1 44 44 THR HG22 H 1 1.16 . . 1 . . . . . . . . . 5961 1 264 . 1 1 44 44 THR HG23 H 1 1.16 . . 1 . . . . . . . . . 5961 1 265 . 1 1 44 44 THR HB H 1 4.00 . . 1 . . . . . . . . . 5961 1 266 . 1 1 44 44 THR N N 15 114.63 . . 1 . . . . . . . . . 5961 1 267 . 1 1 45 45 CYS HB2 H 1 2.77 . . 2 . . . . . . . . . 5961 1 268 . 1 1 45 45 CYS HB3 H 1 2.43 . . 2 . . . . . . . . . 5961 1 269 . 1 1 45 45 CYS H H 1 8.36 . . 1 . . . . . . . . . 5961 1 270 . 1 1 45 45 CYS N N 15 122.19 . . 1 . . . . . . . . . 5961 1 271 . 1 1 45 45 CYS HA H 1 4.65 . . 1 . . . . . . . . . 5961 1 272 . 1 1 46 46 PHE HB2 H 1 3.18 . . 2 . . . . . . . . . 5961 1 273 . 1 1 46 46 PHE HB3 H 1 2.80 . . 2 . . . . . . . . . 5961 1 274 . 1 1 46 46 PHE HA H 1 4.82 . . 1 . . . . . . . . . 5961 1 275 . 1 1 46 46 PHE H H 1 8.91 . . 1 . . . . . . . . . 5961 1 276 . 1 1 46 46 PHE N N 15 126.37 . . 1 . . . . . . . . . 5961 1 277 . 1 1 46 46 PHE HD1 H 1 7.28 . . 3 . . . . . . . . . 5961 1 278 . 1 1 46 46 PHE HE1 H 1 7.34 . . 3 . . . . . . . . . 5961 1 279 . 1 1 47 47 PRO HD3 H 1 3.68 . . 2 . . . . . . . . . 5961 1 280 . 1 1 47 47 PRO HD2 H 1 4.01 . . 2 . . . . . . . . . 5961 1 281 . 1 1 47 47 PRO HG2 H 1 1.98 . . 2 . . . . . . . . . 5961 1 282 . 1 1 47 47 PRO HA H 1 4.41 . . 1 . . . . . . . . . 5961 1 283 . 1 1 47 47 PRO HB3 H 1 2.34 . . 2 . . . . . . . . . 5961 1 284 . 1 1 47 47 PRO HG3 H 1 1.95 . . 2 . . . . . . . . . 5961 1 285 . 1 1 47 47 PRO HB2 H 1 1.88 . . 2 . . . . . . . . . 5961 1 286 . 1 1 48 48 LEU HB3 H 1 1.50 . . 2 . . . . . . . . . 5961 1 287 . 1 1 48 48 LEU HD11 H 1 0.86 . . 2 . . . . . . . . . 5961 1 288 . 1 1 48 48 LEU HD12 H 1 0.86 . . 2 . . . . . . . . . 5961 1 289 . 1 1 48 48 LEU HD13 H 1 0.86 . . 2 . . . . . . . . . 5961 1 290 . 1 1 48 48 LEU HG H 1 1.55 . . 1 . . . . . . . . . 5961 1 291 . 1 1 48 48 LEU HB2 H 1 1.87 . . 2 . . . . . . . . . 5961 1 292 . 1 1 48 48 LEU HD21 H 1 0.90 . . 2 . . . . . . . . . 5961 1 293 . 1 1 48 48 LEU HD22 H 1 0.90 . . 2 . . . . . . . . . 5961 1 294 . 1 1 48 48 LEU HD23 H 1 0.90 . . 2 . . . . . . . . . 5961 1 295 . 1 1 48 48 LEU HA H 1 4.18 . . 1 . . . . . . . . . 5961 1 296 . 1 1 48 48 LEU H H 1 7.94 . . 1 . . . . . . . . . 5961 1 297 . 1 1 48 48 LEU N N 15 114.54 . . 1 . . . . . . . . . 5961 1 298 . 1 1 49 49 THR HA H 1 4.42 . . 1 . . . . . . . . . 5961 1 299 . 1 1 49 49 THR HB H 1 4.35 . . 1 . . . . . . . . . 5961 1 300 . 1 1 49 49 THR HG21 H 1 1.10 . . 1 . . . . . . . . . 5961 1 301 . 1 1 49 49 THR HG22 H 1 1.10 . . 1 . . . . . . . . . 5961 1 302 . 1 1 49 49 THR HG23 H 1 1.10 . . 1 . . . . . . . . . 5961 1 303 . 1 1 49 49 THR H H 1 7.52 . . 1 . . . . . . . . . 5961 1 304 . 1 1 49 49 THR N N 15 104.56 . . 1 . . . . . . . . . 5961 1 305 . 1 1 50 50 GLN H H 1 8.13 . . 1 . . . . . . . . . 5961 1 306 . 1 1 50 50 GLN HA H 1 5.26 . . 1 . . . . . . . . . 5961 1 307 . 1 1 50 50 GLN HB2 H 1 2.31 . . 2 . . . . . . . . . 5961 1 308 . 1 1 50 50 GLN HB3 H 1 1.61 . . 2 . . . . . . . . . 5961 1 309 . 1 1 50 50 GLN HG2 H 1 2.53 . . 2 . . . . . . . . . 5961 1 310 . 1 1 50 50 GLN HG3 H 1 1.98 . . 2 . . . . . . . . . 5961 1 311 . 1 1 50 50 GLN HE22 H 1 6.38 . . 2 . . . . . . . . . 5961 1 312 . 1 1 50 50 GLN HE21 H 1 7.45 . . 2 . . . . . . . . . 5961 1 313 . 1 1 50 50 GLN N N 15 121.16 . . 1 . . . . . . . . . 5961 1 314 . 1 1 50 50 GLN NE2 N 15 112.46 . . 1 . . . . . . . . . 5961 1 315 . 1 1 51 51 PHE HB2 H 1 2.88 . . 2 . . . . . . . . . 5961 1 316 . 1 1 51 51 PHE HB3 H 1 2.63 . . 2 . . . . . . . . . 5961 1 317 . 1 1 51 51 PHE H H 1 9.06 . . 1 . . . . . . . . . 5961 1 318 . 1 1 51 51 PHE N N 15 122.34 . . 1 . . . . . . . . . 5961 1 319 . 1 1 51 51 PHE HA H 1 4.64 . . 1 . . . . . . . . . 5961 1 320 . 1 1 51 51 PHE HE1 H 1 7.33 . . 3 . . . . . . . . . 5961 1 321 . 1 1 51 51 PHE HD1 H 1 7.10 . . 3 . . . . . . . . . 5961 1 322 . 1 1 51 51 PHE HZ H 1 7.25 . . 1 . . . . . . . . . 5961 1 323 . 1 1 52 52 THR H H 1 7.43 . . 1 . . . . . . . . . 5961 1 324 . 1 1 52 52 THR HA H 1 4.43 . . 1 . . . . . . . . . 5961 1 325 . 1 1 52 52 THR HG21 H 1 1.02 . . 1 . . . . . . . . . 5961 1 326 . 1 1 52 52 THR HG22 H 1 1.02 . . 1 . . . . . . . . . 5961 1 327 . 1 1 52 52 THR HG23 H 1 1.02 . . 1 . . . . . . . . . 5961 1 328 . 1 1 52 52 THR HB H 1 3.65 . . 1 . . . . . . . . . 5961 1 329 . 1 1 52 52 THR N N 15 123.59 . . 1 . . . . . . . . . 5961 1 330 . 1 1 53 53 CYS H H 1 8.82 . . 1 . . . . . . . . . 5961 1 331 . 1 1 53 53 CYS HB2 H 1 3.37 . . 2 . . . . . . . . . 5961 1 332 . 1 1 53 53 CYS HB3 H 1 2.96 . . 2 . . . . . . . . . 5961 1 333 . 1 1 53 53 CYS HA H 1 4.46 . . 1 . . . . . . . . . 5961 1 334 . 1 1 53 53 CYS N N 15 126.41 . . 1 . . . . . . . . . 5961 1 335 . 1 1 54 54 ASN HA H 1 4.33 . . 1 . . . . . . . . . 5961 1 336 . 1 1 54 54 ASN HB3 H 1 2.87 . . 2 . . . . . . . . . 5961 1 337 . 1 1 54 54 ASN HB2 H 1 3.08 . . 2 . . . . . . . . . 5961 1 338 . 1 1 54 54 ASN H H 1 9.31 . . 1 . . . . . . . . . 5961 1 339 . 1 1 54 54 ASN HD22 H 1 7.04 . . 2 . . . . . . . . . 5961 1 340 . 1 1 54 54 ASN N N 15 125.29 . . 1 . . . . . . . . . 5961 1 341 . 1 1 54 54 ASN HD21 H 1 7.77 . . 2 . . . . . . . . . 5961 1 342 . 1 1 54 54 ASN ND2 N 15 111.99 . . 1 . . . . . . . . . 5961 1 343 . 1 1 55 55 ASN H H 1 7.47 . . 1 . . . . . . . . . 5961 1 344 . 1 1 55 55 ASN HA H 1 4.41 . . 1 . . . . . . . . . 5961 1 345 . 1 1 55 55 ASN HB2 H 1 3.22 . . 2 . . . . . . . . . 5961 1 346 . 1 1 55 55 ASN HB3 H 1 2.75 . . 2 . . . . . . . . . 5961 1 347 . 1 1 55 55 ASN HD21 H 1 7.47 . . 2 . . . . . . . . . 5961 1 348 . 1 1 55 55 ASN N N 15 114.92 . . 1 . . . . . . . . . 5961 1 349 . 1 1 55 55 ASN ND2 N 15 105.52 . . 1 . . . . . . . . . 5961 1 350 . 1 1 55 55 ASN HD22 H 1 6.71 . . 2 . . . . . . . . . 5961 1 351 . 1 1 56 56 GLY H H 1 7.77 . . 1 . . . . . . . . . 5961 1 352 . 1 1 56 56 GLY HA2 H 1 4.13 . . 2 . . . . . . . . . 5961 1 353 . 1 1 56 56 GLY HA3 H 1 3.32 . . 2 . . . . . . . . . 5961 1 354 . 1 1 56 56 GLY N N 15 107.57 . . 1 . . . . . . . . . 5961 1 355 . 1 1 57 57 ARG HD2 H 1 3.28 . . 2 . . . . . . . . . 5961 1 356 . 1 1 57 57 ARG HG2 H 1 1.54 . . 2 . . . . . . . . . 5961 1 357 . 1 1 57 57 ARG HG3 H 1 1.59 . . 2 . . . . . . . . . 5961 1 358 . 1 1 57 57 ARG H H 1 7.52 . . 1 . . . . . . . . . 5961 1 359 . 1 1 57 57 ARG HA H 1 3.98 . . 1 . . . . . . . . . 5961 1 360 . 1 1 57 57 ARG HB3 H 1 1.86 . . 2 . . . . . . . . . 5961 1 361 . 1 1 57 57 ARG N N 15 120.19 . . 1 . . . . . . . . . 5961 1 362 . 1 1 57 57 ARG HB2 H 1 1.14 . . 2 . . . . . . . . . 5961 1 363 . 1 1 58 58 CYS H H 1 8.34 . . 1 . . . . . . . . . 5961 1 364 . 1 1 58 58 CYS HA H 1 5.49 . . 1 . . . . . . . . . 5961 1 365 . 1 1 58 58 CYS HB3 H 1 2.61 . . 2 . . . . . . . . . 5961 1 366 . 1 1 58 58 CYS N N 15 120.29 . . 1 . . . . . . . . . 5961 1 367 . 1 1 59 59 ILE HG13 H 1 1.32 . . 2 . . . . . . . . . 5961 1 368 . 1 1 59 59 ILE HG21 H 1 0.95 . . 1 . . . . . . . . . 5961 1 369 . 1 1 59 59 ILE HG22 H 1 0.95 . . 1 . . . . . . . . . 5961 1 370 . 1 1 59 59 ILE HG23 H 1 0.95 . . 1 . . . . . . . . . 5961 1 371 . 1 1 59 59 ILE HB H 1 2.11 . . 1 . . . . . . . . . 5961 1 372 . 1 1 59 59 ILE HD11 H 1 1.06 . . 1 . . . . . . . . . 5961 1 373 . 1 1 59 59 ILE HD12 H 1 1.06 . . 1 . . . . . . . . . 5961 1 374 . 1 1 59 59 ILE HD13 H 1 1.06 . . 1 . . . . . . . . . 5961 1 375 . 1 1 59 59 ILE HG12 H 1 1.53 . . 2 . . . . . . . . . 5961 1 376 . 1 1 59 59 ILE H H 1 8.57 . . 1 . . . . . . . . . 5961 1 377 . 1 1 59 59 ILE HA H 1 4.86 . . 1 . . . . . . . . . 5961 1 378 . 1 1 59 59 ILE N N 15 114.98 . . 1 . . . . . . . . . 5961 1 379 . 1 1 60 60 ASN HA H 1 4.09 . . 1 . . . . . . . . . 5961 1 380 . 1 1 60 60 ASN H H 1 6.85 . . 1 . . . . . . . . . 5961 1 381 . 1 1 60 60 ASN N N 15 121.45 . . 1 . . . . . . . . . 5961 1 382 . 1 1 60 60 ASN HB3 H 1 0.96 . . 2 . . . . . . . . . 5961 1 383 . 1 1 60 60 ASN HD22 H 1 6.93 . . 2 . . . . . . . . . 5961 1 384 . 1 1 60 60 ASN HD21 H 1 7.04 . . 2 . . . . . . . . . 5961 1 385 . 1 1 60 60 ASN ND2 N 15 112.90 . . 1 . . . . . . . . . 5961 1 386 . 1 1 60 60 ASN HB2 H 1 1.43 . . 2 . . . . . . . . . 5961 1 387 . 1 1 61 61 ILE HA H 1 3.87 . . 1 . . . . . . . . . 5961 1 388 . 1 1 61 61 ILE HB H 1 1.22 . . 1 . . . . . . . . . 5961 1 389 . 1 1 61 61 ILE HD11 H 1 0.89 . . 1 . . . . . . . . . 5961 1 390 . 1 1 61 61 ILE HD12 H 1 0.89 . . 1 . . . . . . . . . 5961 1 391 . 1 1 61 61 ILE HD13 H 1 0.89 . . 1 . . . . . . . . . 5961 1 392 . 1 1 61 61 ILE HG13 H 1 1.34 . . 2 . . . . . . . . . 5961 1 393 . 1 1 61 61 ILE H H 1 8.01 . . 1 . . . . . . . . . 5961 1 394 . 1 1 61 61 ILE N N 15 127.30 . . 1 . . . . . . . . . 5961 1 395 . 1 1 61 61 ILE HG21 H 1 0.81 . . 1 . . . . . . . . . 5961 1 396 . 1 1 61 61 ILE HG22 H 1 0.81 . . 1 . . . . . . . . . 5961 1 397 . 1 1 61 61 ILE HG23 H 1 0.81 . . 1 . . . . . . . . . 5961 1 398 . 1 1 62 62 ASN H H 1 8.60 . . 1 . . . . . . . . . 5961 1 399 . 1 1 62 62 ASN HA H 1 4.56 . . 1 . . . . . . . . . 5961 1 400 . 1 1 62 62 ASN HB3 H 1 2.47 . . 2 . . . . . . . . . 5961 1 401 . 1 1 62 62 ASN HB2 H 1 2.85 . . 2 . . . . . . . . . 5961 1 402 . 1 1 62 62 ASN N N 15 119.23 . . 1 . . . . . . . . . 5961 1 403 . 1 1 62 62 ASN HD22 H 1 6.96 . . 2 . . . . . . . . . 5961 1 404 . 1 1 62 62 ASN ND2 N 15 113.67 . . 1 . . . . . . . . . 5961 1 405 . 1 1 62 62 ASN HD21 H 1 7.60 . . 2 . . . . . . . . . 5961 1 406 . 1 1 63 63 TRP H H 1 8.08 . . 1 . . . . . . . . . 5961 1 407 . 1 1 63 63 TRP HA H 1 5.14 . . 1 . . . . . . . . . 5961 1 408 . 1 1 63 63 TRP HB3 H 1 3.26 . . 2 . . . . . . . . . 5961 1 409 . 1 1 63 63 TRP HB2 H 1 3.75 . . 2 . . . . . . . . . 5961 1 410 . 1 1 63 63 TRP HD1 H 1 6.75 . . 1 . . . . . . . . . 5961 1 411 . 1 1 63 63 TRP HE1 H 1 10.15 . . 1 . . . . . . . . . 5961 1 412 . 1 1 63 63 TRP N N 15 118.69 . . 1 . . . . . . . . . 5961 1 413 . 1 1 63 63 TRP NE1 N 15 128.47 . . 1 . . . . . . . . . 5961 1 414 . 1 1 63 63 TRP HZ2 H 1 7.54 . . 1 . . . . . . . . . 5961 1 415 . 1 1 63 63 TRP HH2 H 1 7.28 . . 1 . . . . . . . . . 5961 1 416 . 1 1 63 63 TRP HE3 H 1 7.40 . . 1 . . . . . . . . . 5961 1 417 . 1 1 63 63 TRP HZ3 H 1 7.31 . . 1 . . . . . . . . . 5961 1 418 . 1 1 64 64 ARG H H 1 7.59 . . 1 . . . . . . . . . 5961 1 419 . 1 1 64 64 ARG HA H 1 4.12 . . 1 . . . . . . . . . 5961 1 420 . 1 1 64 64 ARG HB3 H 1 1.99 . . 2 . . . . . . . . . 5961 1 421 . 1 1 64 64 ARG HG2 H 1 1.26 . . 2 . . . . . . . . . 5961 1 422 . 1 1 64 64 ARG HD3 H 1 2.87 . . 2 . . . . . . . . . 5961 1 423 . 1 1 64 64 ARG HB2 H 1 1.22 . . 2 . . . . . . . . . 5961 1 424 . 1 1 64 64 ARG N N 15 126.84 . . 1 . . . . . . . . . 5961 1 425 . 1 1 64 64 ARG HD2 H 1 2.19 . . 2 . . . . . . . . . 5961 1 426 . 1 1 64 64 ARG HG3 H 1 1.39 . . 2 . . . . . . . . . 5961 1 427 . 1 1 65 65 CYS H H 1 8.65 . . 1 . . . . . . . . . 5961 1 428 . 1 1 65 65 CYS HA H 1 4.98 . . 1 . . . . . . . . . 5961 1 429 . 1 1 65 65 CYS HB2 H 1 3.30 . . 2 . . . . . . . . . 5961 1 430 . 1 1 65 65 CYS HB3 H 1 3.02 . . 2 . . . . . . . . . 5961 1 431 . 1 1 65 65 CYS N N 15 123.17 . . 1 . . . . . . . . . 5961 1 432 . 1 1 66 66 ASP H H 1 9.66 . . 1 . . . . . . . . . 5961 1 433 . 1 1 66 66 ASP HB2 H 1 3.13 . . 2 . . . . . . . . . 5961 1 434 . 1 1 66 66 ASP HB3 H 1 2.94 . . 2 . . . . . . . . . 5961 1 435 . 1 1 66 66 ASP N N 15 122.28 . . 1 . . . . . . . . . 5961 1 436 . 1 1 66 66 ASP HA H 1 4.78 . . 1 . . . . . . . . . 5961 1 437 . 1 1 67 67 ASN H H 1 9.23 . . 1 . . . . . . . . . 5961 1 438 . 1 1 67 67 ASN HB3 H 1 2.94 . . 2 . . . . . . . . . 5961 1 439 . 1 1 67 67 ASN HB2 H 1 3.14 . . 2 . . . . . . . . . 5961 1 440 . 1 1 67 67 ASN HA H 1 4.08 . . 1 . . . . . . . . . 5961 1 441 . 1 1 67 67 ASN N N 15 114.13 . . 1 . . . . . . . . . 5961 1 442 . 1 1 67 67 ASN HD22 H 1 6.78 . . 2 . . . . . . . . . 5961 1 443 . 1 1 67 67 ASN ND2 N 15 113.04 . . 1 . . . . . . . . . 5961 1 444 . 1 1 67 67 ASN HD21 H 1 7.44 . . 2 . . . . . . . . . 5961 1 445 . 1 1 68 68 ASP H H 1 7.60 . . 1 . . . . . . . . . 5961 1 446 . 1 1 68 68 ASP HB3 H 1 2.45 . . 2 . . . . . . . . . 5961 1 447 . 1 1 68 68 ASP HB2 H 1 2.59 . . 2 . . . . . . . . . 5961 1 448 . 1 1 68 68 ASP N N 15 117.26 . . 1 . . . . . . . . . 5961 1 449 . 1 1 68 68 ASP HA H 1 4.86 . . 1 . . . . . . . . . 5961 1 450 . 1 1 69 69 ASN HD22 H 1 5.99 . . 2 . . . . . . . . . 5961 1 451 . 1 1 69 69 ASN HD21 H 1 7.70 . . 2 . . . . . . . . . 5961 1 452 . 1 1 69 69 ASN ND2 N 15 109.44 . . 1 . . . . . . . . . 5961 1 453 . 1 1 69 69 ASN HB3 H 1 2.91 . . 2 . . . . . . . . . 5961 1 454 . 1 1 69 69 ASN HB2 H 1 3.13 . . 2 . . . . . . . . . 5961 1 455 . 1 1 69 69 ASN H H 1 7.59 . . 1 . . . . . . . . . 5961 1 456 . 1 1 69 69 ASN N N 15 117.22 . . 1 . . . . . . . . . 5961 1 457 . 1 1 69 69 ASN HA H 1 4.82 . . 1 . . . . . . . . . 5961 1 458 . 1 1 70 70 ASP H H 1 10.27 . . 1 . . . . . . . . . 5961 1 459 . 1 1 70 70 ASP HA H 1 4.79 . . 1 . . . . . . . . . 5961 1 460 . 1 1 70 70 ASP N N 15 127.00 . . 1 . . . . . . . . . 5961 1 461 . 1 1 70 70 ASP HB3 H 1 2.84 . . 2 . . . . . . . . . 5961 1 462 . 1 1 70 70 ASP HB2 H 1 2.88 . . 2 . . . . . . . . . 5961 1 463 . 1 1 71 71 CYS H H 1 8.70 . . 1 . . . . . . . . . 5961 1 464 . 1 1 71 71 CYS HA H 1 4.47 . . 1 . . . . . . . . . 5961 1 465 . 1 1 71 71 CYS N N 15 117.47 . . 1 . . . . . . . . . 5961 1 466 . 1 1 71 71 CYS HB3 H 1 3.29 . . 2 . . . . . . . . . 5961 1 467 . 1 1 71 71 CYS HB2 H 1 3.34 . . 2 . . . . . . . . . 5961 1 468 . 1 1 72 72 GLY H H 1 8.11 . . 1 . . . . . . . . . 5961 1 469 . 1 1 72 72 GLY HA3 H 1 3.53 . . 2 . . . . . . . . . 5961 1 470 . 1 1 72 72 GLY N N 15 110.24 . . 1 . . . . . . . . . 5961 1 471 . 1 1 72 72 GLY HA2 H 1 4.66 . . 2 . . . . . . . . . 5961 1 472 . 1 1 73 73 ASP H H 1 6.90 . . 1 . . . . . . . . . 5961 1 473 . 1 1 73 73 ASP N N 15 118.20 . . 1 . . . . . . . . . 5961 1 474 . 1 1 73 73 ASP HA H 1 4.46 . . 1 . . . . . . . . . 5961 1 475 . 1 1 73 73 ASP HB3 H 1 2.61 . . 2 . . . . . . . . . 5961 1 476 . 1 1 73 73 ASP HB2 H 1 3.25 . . 2 . . . . . . . . . 5961 1 477 . 1 1 74 74 ASN H H 1 8.42 . . 1 . . . . . . . . . 5961 1 478 . 1 1 74 74 ASN HA H 1 4.46 . . 1 . . . . . . . . . 5961 1 479 . 1 1 74 74 ASN HB3 H 1 2.43 . . 2 . . . . . . . . . 5961 1 480 . 1 1 74 74 ASN HB2 H 1 3.15 . . 2 . . . . . . . . . 5961 1 481 . 1 1 74 74 ASN N N 15 116.22 . . 1 . . . . . . . . . 5961 1 482 . 1 1 74 74 ASN HD22 H 1 6.45 . . 2 . . . . . . . . . 5961 1 483 . 1 1 74 74 ASN ND2 N 15 107.98 . . 1 . . . . . . . . . 5961 1 484 . 1 1 74 74 ASN HD21 H 1 7.18 . . 2 . . . . . . . . . 5961 1 485 . 1 1 75 75 SER H H 1 9.22 . . 1 . . . . . . . . . 5961 1 486 . 1 1 75 75 SER N N 15 117.86 . . 1 . . . . . . . . . 5961 1 487 . 1 1 75 75 SER HB3 H 1 3.99 . . 2 . . . . . . . . . 5961 1 488 . 1 1 75 75 SER HA H 1 4.11 . . 1 . . . . . . . . . 5961 1 489 . 1 1 75 75 SER HB2 H 1 4.21 . . 2 . . . . . . . . . 5961 1 490 . 1 1 76 76 ASP H H 1 10.17 . . 1 . . . . . . . . . 5961 1 491 . 1 1 76 76 ASP HA H 1 3.96 . . 1 . . . . . . . . . 5961 1 492 . 1 1 76 76 ASP HB3 H 1 2.44 . . 2 . . . . . . . . . 5961 1 493 . 1 1 76 76 ASP HB2 H 1 3.07 . . 2 . . . . . . . . . 5961 1 494 . 1 1 76 76 ASP N N 15 116.18 . . 1 . . . . . . . . . 5961 1 495 . 1 1 77 77 GLU H H 1 7.52 . . 1 . . . . . . . . . 5961 1 496 . 1 1 77 77 GLU HA H 1 4.44 . . 1 . . . . . . . . . 5961 1 497 . 1 1 77 77 GLU N N 15 118.27 . . 1 . . . . . . . . . 5961 1 498 . 1 1 77 77 GLU HB3 H 1 1.49 . . 2 . . . . . . . . . 5961 1 499 . 1 1 77 77 GLU HG2 H 1 2.32 . . 2 . . . . . . . . . 5961 1 500 . 1 1 77 77 GLU HB2 H 1 1.87 . . 2 . . . . . . . . . 5961 1 501 . 1 1 77 77 GLU HG3 H 1 2.03 . . 2 . . . . . . . . . 5961 1 502 . 1 1 78 78 ALA H H 1 7.03 . . 1 . . . . . . . . . 5961 1 503 . 1 1 78 78 ALA HA H 1 4.42 . . 1 . . . . . . . . . 5961 1 504 . 1 1 78 78 ALA N N 15 124.56 . . 1 . . . . . . . . . 5961 1 505 . 1 1 78 78 ALA HB1 H 1 1.44 . . 1 . . . . . . . . . 5961 1 506 . 1 1 78 78 ALA HB2 H 1 1.44 . . 1 . . . . . . . . . 5961 1 507 . 1 1 78 78 ALA HB3 H 1 1.44 . . 1 . . . . . . . . . 5961 1 508 . 1 1 81 81 SER HA H 1 4.39 . . 1 . . . . . . . . . 5961 1 509 . 1 1 81 81 SER HB3 H 1 3.81 . . 2 . . . . . . . . . 5961 1 510 . 1 1 82 82 HIS H H 1 8.09 . . 1 . . . . . . . . . 5961 1 511 . 1 1 82 82 HIS HA H 1 4.45 . . 1 . . . . . . . . . 5961 1 512 . 1 1 82 82 HIS HB3 H 1 3.04 . . 2 . . . . . . . . . 5961 1 513 . 1 1 82 82 HIS HB2 H 1 3.22 . . 2 . . . . . . . . . 5961 1 514 . 1 1 82 82 HIS HD2 H 1 7.14 . . 1 . . . . . . . . . 5961 1 515 . 1 1 82 82 HIS HE1 H 1 8.37 . . 1 . . . . . . . . . 5961 1 516 . 1 1 82 82 HIS HD1 H 1 10.94 . . 1 . . . . . . . . . 5961 1 stop_ save_