data_27946 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27946 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for RA-bound Cellular Retinoic Acid Binding Protein 2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-06-17 _Entry.Accession_date 2019-06-17 _Entry.Last_release_date 2019-06-17 _Entry.Original_release_date 2019-06-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Carolina Lixa . . . . 27946 2 Anwar Iqbal . . . . 27946 3 Fabio Almeida . C.L. . . 27946 4 Anderson Pinheiro . S. . . 27946 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Federal University of Rio de Janeiro' . 27946 2 . 'University of Arizona' . 27946 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27946 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 343 27946 '15N chemical shifts' 126 27946 '1H chemical shifts' 126 27946 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 . . 2019-11-08 . original BMRB . 27946 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27945 'CRABP2 monomer' 27946 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27946 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31566355 _Citation.Full_citation . _Citation.Title ; Retinoic Acid Binding Leads to CRABP2 Rigidification and Dimerization ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 58 _Citation.Journal_issue 41 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 4183 _Citation.Page_last 4194 _Citation.Year 2019 _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 Carolina Lixa C. . . . 27946 1 2 Michael Clarkson M. W. . . 27946 1 3 Anwar Iqbal A. . . . 27946 1 4 Thomas Moon T. M. . . 27946 1 5 Fabio Almeida . . . . 27946 1 6 Wolfgang Peti W. . . . 27946 1 7 Anderson Pinheiro A. S. . . 27946 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CRABP2 27946 1 NMR 27946 1 dynamics 27946 1 iLBP 27946 1 'retinoic acid' 27946 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27946 _Assembly.ID 1 _Assembly.Name 'RA-bound CRABP2 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'CRABP2 monomer' 1 $CRABP2 A . yes native no no . . . 27946 1 2 'RETINOIC ACID' 2 $entity_REA B . no native no no . . . 27946 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CRABP2 _Entity.Sf_category entity _Entity.Sf_framecode CRABP2 _Entity.Entry_ID 27946 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CRABP2 _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 ; GHMPNFSGNWKIIRSENFEE LLKVLGVNVMLRKIAVAAAS KPAVEIKQEGDTFYIKTSTT VRTTEINFKVGEEFEEQTVD GRPCKSLVKWESENKMVCEQ KLLKGEGPKTSWTRELTNDG ELILTMTADDVVCTRVYVRE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 140 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Retinoic Acid Receptors activation' 27946 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -2 GLY . 27946 1 2 -1 HIS . 27946 1 3 0 MET . 27946 1 4 1 PRO . 27946 1 5 2 ASN . 27946 1 6 3 PHE . 27946 1 7 4 SER . 27946 1 8 5 GLY . 27946 1 9 6 ASN . 27946 1 10 7 TRP . 27946 1 11 8 LYS . 27946 1 12 9 ILE . 27946 1 13 10 ILE . 27946 1 14 11 ARG . 27946 1 15 12 SER . 27946 1 16 13 GLU . 27946 1 17 14 ASN . 27946 1 18 15 PHE . 27946 1 19 16 GLU . 27946 1 20 17 GLU . 27946 1 21 18 LEU . 27946 1 22 19 LEU . 27946 1 23 20 LYS . 27946 1 24 21 VAL . 27946 1 25 22 LEU . 27946 1 26 23 GLY . 27946 1 27 24 VAL . 27946 1 28 25 ASN . 27946 1 29 26 VAL . 27946 1 30 27 MET . 27946 1 31 28 LEU . 27946 1 32 29 ARG . 27946 1 33 30 LYS . 27946 1 34 31 ILE . 27946 1 35 32 ALA . 27946 1 36 33 VAL . 27946 1 37 34 ALA . 27946 1 38 35 ALA . 27946 1 39 36 ALA . 27946 1 40 37 SER . 27946 1 41 38 LYS . 27946 1 42 39 PRO . 27946 1 43 40 ALA . 27946 1 44 41 VAL . 27946 1 45 42 GLU . 27946 1 46 43 ILE . 27946 1 47 44 LYS . 27946 1 48 45 GLN . 27946 1 49 46 GLU . 27946 1 50 47 GLY . 27946 1 51 48 ASP . 27946 1 52 49 THR . 27946 1 53 50 PHE . 27946 1 54 51 TYR . 27946 1 55 52 ILE . 27946 1 56 53 LYS . 27946 1 57 54 THR . 27946 1 58 55 SER . 27946 1 59 56 THR . 27946 1 60 57 THR . 27946 1 61 58 VAL . 27946 1 62 59 ARG . 27946 1 63 60 THR . 27946 1 64 61 THR . 27946 1 65 62 GLU . 27946 1 66 63 ILE . 27946 1 67 64 ASN . 27946 1 68 65 PHE . 27946 1 69 66 LYS . 27946 1 70 67 VAL . 27946 1 71 68 GLY . 27946 1 72 69 GLU . 27946 1 73 70 GLU . 27946 1 74 71 PHE . 27946 1 75 72 GLU . 27946 1 76 73 GLU . 27946 1 77 74 GLN . 27946 1 78 75 THR . 27946 1 79 76 VAL . 27946 1 80 77 ASP . 27946 1 81 78 GLY . 27946 1 82 79 ARG . 27946 1 83 80 PRO . 27946 1 84 81 CYS . 27946 1 85 82 LYS . 27946 1 86 83 SER . 27946 1 87 84 LEU . 27946 1 88 85 VAL . 27946 1 89 86 LYS . 27946 1 90 87 TRP . 27946 1 91 88 GLU . 27946 1 92 89 SER . 27946 1 93 90 GLU . 27946 1 94 91 ASN . 27946 1 95 92 LYS . 27946 1 96 93 MET . 27946 1 97 94 VAL . 27946 1 98 95 CYS . 27946 1 99 96 GLU . 27946 1 100 97 GLN . 27946 1 101 98 LYS . 27946 1 102 99 LEU . 27946 1 103 100 LEU . 27946 1 104 101 LYS . 27946 1 105 102 GLY . 27946 1 106 103 GLU . 27946 1 107 104 GLY . 27946 1 108 105 PRO . 27946 1 109 106 LYS . 27946 1 110 107 THR . 27946 1 111 108 SER . 27946 1 112 109 TRP . 27946 1 113 110 THR . 27946 1 114 111 ARG . 27946 1 115 112 GLU . 27946 1 116 113 LEU . 27946 1 117 114 THR . 27946 1 118 115 ASN . 27946 1 119 116 ASP . 27946 1 120 117 GLY . 27946 1 121 118 GLU . 27946 1 122 119 LEU . 27946 1 123 120 ILE . 27946 1 124 121 LEU . 27946 1 125 122 THR . 27946 1 126 123 MET . 27946 1 127 124 THR . 27946 1 128 125 ALA . 27946 1 129 126 ASP . 27946 1 130 127 ASP . 27946 1 131 128 VAL . 27946 1 132 129 VAL . 27946 1 133 130 CYS . 27946 1 134 131 THR . 27946 1 135 132 ARG . 27946 1 136 133 VAL . 27946 1 137 134 TYR . 27946 1 138 135 VAL . 27946 1 139 136 ARG . 27946 1 140 137 GLU . 27946 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27946 1 . HIS 2 2 27946 1 . MET 3 3 27946 1 . PRO 4 4 27946 1 . ASN 5 5 27946 1 . PHE 6 6 27946 1 . SER 7 7 27946 1 . GLY 8 8 27946 1 . ASN 9 9 27946 1 . TRP 10 10 27946 1 . LYS 11 11 27946 1 . ILE 12 12 27946 1 . ILE 13 13 27946 1 . ARG 14 14 27946 1 . SER 15 15 27946 1 . GLU 16 16 27946 1 . ASN 17 17 27946 1 . PHE 18 18 27946 1 . GLU 19 19 27946 1 . GLU 20 20 27946 1 . LEU 21 21 27946 1 . LEU 22 22 27946 1 . LYS 23 23 27946 1 . VAL 24 24 27946 1 . LEU 25 25 27946 1 . GLY 26 26 27946 1 . VAL 27 27 27946 1 . ASN 28 28 27946 1 . VAL 29 29 27946 1 . MET 30 30 27946 1 . LEU 31 31 27946 1 . ARG 32 32 27946 1 . LYS 33 33 27946 1 . ILE 34 34 27946 1 . ALA 35 35 27946 1 . VAL 36 36 27946 1 . ALA 37 37 27946 1 . ALA 38 38 27946 1 . ALA 39 39 27946 1 . SER 40 40 27946 1 . LYS 41 41 27946 1 . PRO 42 42 27946 1 . ALA 43 43 27946 1 . VAL 44 44 27946 1 . GLU 45 45 27946 1 . ILE 46 46 27946 1 . LYS 47 47 27946 1 . GLN 48 48 27946 1 . GLU 49 49 27946 1 . GLY 50 50 27946 1 . ASP 51 51 27946 1 . THR 52 52 27946 1 . PHE 53 53 27946 1 . TYR 54 54 27946 1 . ILE 55 55 27946 1 . LYS 56 56 27946 1 . THR 57 57 27946 1 . SER 58 58 27946 1 . THR 59 59 27946 1 . THR 60 60 27946 1 . VAL 61 61 27946 1 . ARG 62 62 27946 1 . THR 63 63 27946 1 . THR 64 64 27946 1 . GLU 65 65 27946 1 . ILE 66 66 27946 1 . ASN 67 67 27946 1 . PHE 68 68 27946 1 . LYS 69 69 27946 1 . VAL 70 70 27946 1 . GLY 71 71 27946 1 . GLU 72 72 27946 1 . GLU 73 73 27946 1 . PHE 74 74 27946 1 . GLU 75 75 27946 1 . GLU 76 76 27946 1 . GLN 77 77 27946 1 . THR 78 78 27946 1 . VAL 79 79 27946 1 . ASP 80 80 27946 1 . GLY 81 81 27946 1 . ARG 82 82 27946 1 . PRO 83 83 27946 1 . CYS 84 84 27946 1 . LYS 85 85 27946 1 . SER 86 86 27946 1 . LEU 87 87 27946 1 . VAL 88 88 27946 1 . LYS 89 89 27946 1 . TRP 90 90 27946 1 . GLU 91 91 27946 1 . SER 92 92 27946 1 . GLU 93 93 27946 1 . ASN 94 94 27946 1 . LYS 95 95 27946 1 . MET 96 96 27946 1 . VAL 97 97 27946 1 . CYS 98 98 27946 1 . GLU 99 99 27946 1 . GLN 100 100 27946 1 . LYS 101 101 27946 1 . LEU 102 102 27946 1 . LEU 103 103 27946 1 . LYS 104 104 27946 1 . GLY 105 105 27946 1 . GLU 106 106 27946 1 . GLY 107 107 27946 1 . PRO 108 108 27946 1 . LYS 109 109 27946 1 . THR 110 110 27946 1 . SER 111 111 27946 1 . TRP 112 112 27946 1 . THR 113 113 27946 1 . ARG 114 114 27946 1 . GLU 115 115 27946 1 . LEU 116 116 27946 1 . THR 117 117 27946 1 . ASN 118 118 27946 1 . ASP 119 119 27946 1 . GLY 120 120 27946 1 . GLU 121 121 27946 1 . LEU 122 122 27946 1 . ILE 123 123 27946 1 . LEU 124 124 27946 1 . THR 125 125 27946 1 . MET 126 126 27946 1 . THR 127 127 27946 1 . ALA 128 128 27946 1 . ASP 129 129 27946 1 . ASP 130 130 27946 1 . VAL 131 131 27946 1 . VAL 132 132 27946 1 . CYS 133 133 27946 1 . THR 134 134 27946 1 . ARG 135 135 27946 1 . VAL 136 136 27946 1 . TYR 137 137 27946 1 . VAL 138 138 27946 1 . ARG 139 139 27946 1 . GLU 140 140 27946 1 stop_ save_ save_entity_REA _Entity.Sf_category entity _Entity.Sf_framecode entity_REA _Entity.Entry_ID 27946 _Entity.ID 2 _Entity.BMRB_code REA _Entity.Name 'RETINOIC ACID' _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID REA _Entity.Nonpolymer_comp_label $chem_comp_REA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 300.435 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'RETINOIC ACID' BMRB 27946 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'RETINOIC ACID' BMRB 27946 2 REA 'Three letter code' 27946 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 REA $chem_comp_REA 27946 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 27946 _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 $CRABP2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27946 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 27946 _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 $CRABP2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . RP1B . . . 27946 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_REA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_REA _Chem_comp.Entry_ID 27946 _Chem_comp.ID REA _Chem_comp.Provenance PDB _Chem_comp.Name 'RETINOIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code REA _Chem_comp.PDB_code REA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2016-10-18 _Chem_comp.Modified_date 2016-10-18 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces 3KV _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code REA _Chem_comp.Number_atoms_all 50 _Chem_comp.Number_atoms_nh 22 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ ; _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 'C20 H28 O2' _Chem_comp.Formula_weight 300.435 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CBS _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 C1(CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)C)C)C)(C)C SMILES ACDLabs 12.01 27946 REA CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 27946 REA CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C SMILES 'OpenEye OEToolkits' 1.7.6 27946 REA CC1=C(C=CC(C)=CC=CC(C)=CC(O)=O)C(C)(C)CCC1 SMILES CACTVS 3.385 27946 REA CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C(O)=O)C(C)(C)CCC1 SMILES_CANONICAL CACTVS 3.385 27946 REA ; InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ ; InChI InChI 1.03 27946 REA SHGAZHPCJJPHSC-YCNIQYBTSA-N InChIKey InChI 1.03 27946 REA 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 '(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 27946 REA 'retinoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 27946 REA 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 C1 C1 . C . . N 0 . . . 1 no no . . . . 21.972 . 29.831 . 16.739 . -4.684 0.932 -0.497 1 . 27946 REA C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 20.921 . 30.524 . 15.841 . -5.837 0.190 -1.176 2 . 27946 REA C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 20.245 . 29.635 . 14.848 . -6.441 -0.798 -0.171 3 . 27946 REA C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 19.555 . 28.479 . 15.488 . -5.418 -1.903 0.100 4 . 27946 REA C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 20.389 . 27.812 . 16.587 . -4.082 -1.301 0.429 5 . 27946 REA C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 21.425 . 28.446 . 17.218 . -3.756 -0.048 0.161 6 . 27946 REA C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 22.242 . 27.851 . 18.297 . -2.457 0.396 0.516 7 . 27946 REA C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 21.868 . 26.977 . 19.240 . -1.363 -0.229 0.007 8 . 27946 REA C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 22.705 . 26.434 . 20.286 . -0.076 0.257 0.298 9 . 27946 REA C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 22.159 . 25.536 . 21.131 . 1.022 -0.370 -0.213 10 . 27946 REA C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 22.875 . 24.924 . 22.234 . 2.306 0.115 0.077 11 . 27946 REA C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 22.237 . 24.026 . 22.990 . 3.405 -0.513 -0.435 12 . 27946 REA C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . 22.856 . 23.377 . 24.125 . 4.689 -0.028 -0.144 13 . 27946 REA C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . 22.135 . 22.473 . 24.834 . 5.787 -0.655 -0.656 14 . 27946 REA C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 22.563 . 21.710 . 26.016 . 7.077 -0.265 -0.244 15 . 27946 REA C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 22.238 . 30.737 . 17.948 . -5.246 1.886 0.559 16 . 27946 REA C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . 23.292 . 29.620 . 15.948 . -3.911 1.737 -1.544 17 . 27946 REA C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . 19.791 . 26.449 . 16.947 . -3.056 -2.175 1.103 18 . 27946 REA C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 24.181 . 26.841 . 20.385 . 0.090 1.471 1.175 19 . 27946 REA C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 24.303 . 23.747 . 24.489 . 4.855 1.186 0.733 20 . 27946 REA O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 23.640 . 21.075 . 25.978 . 7.210 0.553 0.648 21 . 27946 REA O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 21.840 . 21.712 . 27.037 . 8.166 -0.798 -0.840 22 . 27946 REA H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 20.147 . 30.955 . 16.494 . -6.598 0.905 -1.490 23 . 27946 REA H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 21.425 . 31.330 . 15.288 . -5.462 -0.353 -2.044 24 . 27946 REA H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . 19.501 . 30.227 . 14.295 . -6.673 -0.278 0.759 25 . 27946 REA H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 21.001 . 29.250 . 14.148 . -7.349 -1.234 -0.586 26 . 27946 REA H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . 18.613 . 28.835 . 15.931 . -5.756 -2.511 0.938 27 . 27946 REA H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . 19.335 . 27.730 . 14.713 . -5.322 -2.531 -0.786 28 . 27946 REA H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 23.276 . 28.162 . 18.329 . -2.337 1.230 1.191 29 . 27946 REA H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 20.840 . 26.645 . 19.217 . -1.482 -1.100 -0.622 30 . 27946 REA H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 21.127 . 25.256 . 20.977 . 0.903 -1.241 -0.842 31 . 27946 REA H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 23.902 . 25.189 . 22.440 . 2.425 0.985 0.706 32 . 27946 REA H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 21.216 . 23.774 . 22.743 . 3.286 -1.383 -1.063 33 . 27946 REA H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 21.127 . 22.292 . 24.490 . 5.667 -1.451 -1.376 34 . 27946 REA H161 H161 H161 H161 . H . . N 0 . . . 0 no no . . . . 22.984 . 30.265 . 18.604 . -5.802 1.316 1.303 35 . 27946 REA H162 H162 H162 H162 . H . . N 0 . . . 0 no no . . . . 22.618 . 31.709 . 17.601 . -4.426 2.415 1.044 36 . 27946 REA H163 H163 H163 H163 . H . . N 0 . . . 0 no no . . . . 21.302 . 30.887 . 18.506 . -5.911 2.605 0.081 37 . 27946 REA H171 H171 H171 H171 . H . . N 0 . . . 0 no no . . . . 24.033 . 29.127 . 16.595 . -4.598 2.394 -2.077 38 . 27946 REA H172 H172 H172 H172 . H . . N 0 . . . 0 no no . . . . 23.095 . 28.989 . 15.069 . -3.146 2.335 -1.050 39 . 27946 REA H173 H173 H173 H173 . H . . N 0 . . . 0 no no . . . . 23.683 . 30.595 . 15.620 . -3.439 1.054 -2.251 40 . 27946 REA H181 H181 H181 H181 . H . . N 0 . . . 0 no no . . . . 20.397 . 25.979 . 17.736 . -3.448 -3.187 1.201 41 . 27946 REA H182 H182 H182 H182 . H . . N 0 . . . 0 no no . . . . 18.761 . 26.584 . 17.308 . -2.145 -2.194 0.503 42 . 27946 REA H183 H183 H183 H183 . H . . N 0 . . . 0 no no . . . . 19.786 . 25.804 . 16.056 . -2.831 -1.775 2.092 43 . 27946 REA H191 H191 H191 H191 . H . . N 0 . . . 0 no no . . . . 24.647 . 26.327 . 21.238 . 0.171 1.159 2.216 44 . 27946 REA H192 H192 H192 H192 . H . . N 0 . . . 0 no no . . . . 24.702 . 26.559 . 19.458 . 0.993 2.008 0.885 45 . 27946 REA H193 H193 H193 H193 . H . . N 0 . . . 0 no no . . . . 24.252 . 27.929 . 20.529 . -0.774 2.125 1.058 46 . 27946 REA H201 H201 H201 H201 . H . . N 0 . . . 0 no no . . . . 24.620 . 23.168 . 25.369 . 5.026 0.871 1.762 47 . 27946 REA H202 H202 H202 H202 . H . . N 0 . . . 0 no no . . . . 24.965 . 23.516 . 23.641 . 5.707 1.771 0.386 48 . 27946 REA H203 H203 H203 H203 . H . . N 0 . . . 0 no no . . . . 24.360 . 24.822 . 24.717 . 3.952 1.795 0.685 49 . 27946 REA HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 22.244 . 21.180 . 27.713 . 9.006 -0.469 -0.490 50 . 27946 REA 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 . 27946 REA 2 . SING C1 C6 no N 2 . 27946 REA 3 . SING C1 C16 no N 3 . 27946 REA 4 . SING C1 C17 no N 4 . 27946 REA 5 . SING C2 C3 no N 5 . 27946 REA 6 . SING C2 H21 no N 6 . 27946 REA 7 . SING C2 H22 no N 7 . 27946 REA 8 . SING C3 C4 no N 8 . 27946 REA 9 . SING C3 H31 no N 9 . 27946 REA 10 . SING C3 H32 no N 10 . 27946 REA 11 . SING C4 C5 no N 11 . 27946 REA 12 . SING C4 H41 no N 12 . 27946 REA 13 . SING C4 H42 no N 13 . 27946 REA 14 . DOUB C5 C6 no N 14 . 27946 REA 15 . SING C5 C18 no N 15 . 27946 REA 16 . SING C6 C7 no N 16 . 27946 REA 17 . DOUB C7 C8 no E 17 . 27946 REA 18 . SING C7 H7 no N 18 . 27946 REA 19 . SING C8 C9 no N 19 . 27946 REA 20 . SING C8 H8 no N 20 . 27946 REA 21 . DOUB C9 C10 no E 21 . 27946 REA 22 . SING C9 C19 no N 22 . 27946 REA 23 . SING C10 C11 no N 23 . 27946 REA 24 . SING C10 H10 no N 24 . 27946 REA 25 . DOUB C11 C12 no E 25 . 27946 REA 26 . SING C11 H11 no N 26 . 27946 REA 27 . SING C12 C13 no N 27 . 27946 REA 28 . SING C12 H12 no N 28 . 27946 REA 29 . DOUB C13 C14 no E 29 . 27946 REA 30 . SING C13 C20 no N 30 . 27946 REA 31 . SING C14 C15 no N 31 . 27946 REA 32 . SING C14 H14 no N 32 . 27946 REA 33 . DOUB C15 O1 no N 33 . 27946 REA 34 . SING C15 O2 no N 34 . 27946 REA 35 . SING C16 H161 no N 35 . 27946 REA 36 . SING C16 H162 no N 36 . 27946 REA 37 . SING C16 H163 no N 37 . 27946 REA 38 . SING C17 H171 no N 38 . 27946 REA 39 . SING C17 H172 no N 39 . 27946 REA 40 . SING C17 H173 no N 40 . 27946 REA 41 . SING C18 H181 no N 41 . 27946 REA 42 . SING C18 H182 no N 42 . 27946 REA 43 . SING C18 H183 no N 43 . 27946 REA 44 . SING C19 H191 no N 44 . 27946 REA 45 . SING C19 H192 no N 45 . 27946 REA 46 . SING C19 H193 no N 46 . 27946 REA 47 . SING C20 H201 no N 47 . 27946 REA 48 . SING C20 H202 no N 48 . 27946 REA 49 . SING C20 H203 no N 49 . 27946 REA 50 . SING O2 HO2 no N 50 . 27946 REA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27946 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Buffer: 20mM NaP (pH 7.4); 150mM NaCl; 5mM DTT. RA:CRABP2 stoichiometry - 1:1 ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RA-bound CRABP2' '[U-13C; U-15N]' . . 1 $CRABP2 . . 1 . . mM . . . . 27946 1 2 NaP 'natural abundance' . . . . . . 20 . . mM . . . . 27946 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 27946 1 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 27946 1 5 'retinoic acid' 'natural abundance' . . . . . . 1 . . mM . . . . 27946 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27946 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details ; Buffer: 20mM NaP (pH 7.4); 150mM NaCl; 5mM DTT. RA:CRABP2 stoichiometry - 1:1 ; loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.170 . M 27946 1 pH 7.4 . pH 27946 1 pressure 1 . atm 27946 1 temperature 298 . K 27946 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27946 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 27946 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27946 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 27946 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 27946 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 900 . . . 27946 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 27946 _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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27946 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27946 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27946 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27946 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27946 1 6 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27946 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 27946 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . 3 27946 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . -0.065 27946 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . 0.04 27946 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 27946 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 1 '2D 1H-15N HSQC' . . . 27946 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 4 4 PRO C C 13 175.599 . . 1 . . . . . 1 PRO C . 27946 1 2 . 1 1 4 4 PRO CA C 13 63.369 . . 1 . . . . . 1 PRO CA . 27946 1 3 . 1 1 4 4 PRO CB C 13 32.251 . . 1 . . . . . 1 PRO CB . 27946 1 4 . 1 1 5 5 ASN H H 1 8.28 . . 1 . . . . . 2 ASN H . 27946 1 5 . 1 1 5 5 ASN C C 13 175.26 . . 1 . . . . . 2 ASN C . 27946 1 6 . 1 1 5 5 ASN CA C 13 52.351 . . 1 . . . . . 2 ASN CA . 27946 1 7 . 1 1 5 5 ASN CB C 13 39.697 . . 1 . . . . . 2 ASN CB . 27946 1 8 . 1 1 5 5 ASN N N 15 119.949 . . 1 . . . . . 2 ASN N . 27946 1 9 . 1 1 6 6 PHE H H 1 9.743 . . 1 . . . . . 3 PHE H . 27946 1 10 . 1 1 6 6 PHE CA C 13 60.46 . . 1 . . . . . 3 PHE CA . 27946 1 11 . 1 1 6 6 PHE CB C 13 41.415 . . 1 . . . . . 3 PHE CB . 27946 1 12 . 1 1 6 6 PHE N N 15 121.928 . . 1 . . . . . 3 PHE N . 27946 1 13 . 1 1 7 7 SER H H 1 8.37 . . 1 . . . . . 4 SER H . 27946 1 14 . 1 1 7 7 SER C C 13 174.745 . . 1 . . . . . 4 SER C . 27946 1 15 . 1 1 7 7 SER CA C 13 60.832 . . 1 . . . . . 4 SER CA . 27946 1 16 . 1 1 7 7 SER CB C 13 64.73 . . 1 . . . . . 4 SER CB . 27946 1 17 . 1 1 7 7 SER N N 15 112.845 . . 1 . . . . . 4 SER N . 27946 1 18 . 1 1 8 8 GLY H H 1 9.14 . . 1 . . . . . 5 GLY H . 27946 1 19 . 1 1 8 8 GLY C C 13 171.086 . . 1 . . . . . 5 GLY C . 27946 1 20 . 1 1 8 8 GLY CA C 13 44.875 . . 1 . . . . . 5 GLY CA . 27946 1 21 . 1 1 8 8 GLY N N 15 110.763 . . 1 . . . . . 5 GLY N . 27946 1 22 . 1 1 9 9 ASN H H 1 8.093 . . 1 . . . . . 6 ASN H . 27946 1 23 . 1 1 9 9 ASN C C 13 174.757 . . 1 . . . . . 6 ASN C . 27946 1 24 . 1 1 9 9 ASN CA C 13 52.967 . . 1 . . . . . 6 ASN CA . 27946 1 25 . 1 1 9 9 ASN CB C 13 40.561 . . 1 . . . . . 6 ASN CB . 27946 1 26 . 1 1 9 9 ASN N N 15 118.855 . . 1 . . . . . 6 ASN N . 27946 1 27 . 1 1 10 10 TRP H H 1 9.214 . . 1 . . . . . 7 TRP H . 27946 1 28 . 1 1 10 10 TRP C C 13 175.904 . . 1 . . . . . 7 TRP C . 27946 1 29 . 1 1 10 10 TRP CA C 13 56.919 . . 1 . . . . . 7 TRP CA . 27946 1 30 . 1 1 10 10 TRP CB C 13 32.397 . . 1 . . . . . 7 TRP CB . 27946 1 31 . 1 1 10 10 TRP N N 15 123.25 . . 1 . . . . . 7 TRP N . 27946 1 32 . 1 1 11 11 LYS H H 1 10.07 . . 1 . . . . . 8 LYS H . 27946 1 33 . 1 1 11 11 LYS C C 13 175.331 . . 1 . . . . . 8 LYS C . 27946 1 34 . 1 1 11 11 LYS CA C 13 54.239 . . 1 . . . . . 8 LYS CA . 27946 1 35 . 1 1 11 11 LYS CB C 13 36.139 . . 1 . . . . . 8 LYS CB . 27946 1 36 . 1 1 11 11 LYS N N 15 123.674 . . 1 . . . . . 8 LYS N . 27946 1 37 . 1 1 12 12 ILE H H 1 9.104 . . 1 . . . . . 9 ILE H . 27946 1 38 . 1 1 12 12 ILE C C 13 175.459 . . 1 . . . . . 9 ILE C . 27946 1 39 . 1 1 12 12 ILE CA C 13 62.25 . . 1 . . . . . 9 ILE CA . 27946 1 40 . 1 1 12 12 ILE CB C 13 40.356 . . 1 . . . . . 9 ILE CB . 27946 1 41 . 1 1 12 12 ILE N N 15 126.184 . . 1 . . . . . 9 ILE N . 27946 1 42 . 1 1 13 13 ILE H H 1 9.204 . . 1 . . . . . 10 ILE H . 27946 1 43 . 1 1 13 13 ILE N N 15 117.868 . . 1 . . . . . 10 ILE N . 27946 1 44 . 1 1 14 14 ARG H H 1 7.381 . . 1 . . . . . 11 ARG H . 27946 1 45 . 1 1 14 14 ARG C C 13 173.87 . . 1 . . . . . 11 ARG C . 27946 1 46 . 1 1 14 14 ARG CA C 13 56.923 . . 1 . . . . . 11 ARG CA . 27946 1 47 . 1 1 14 14 ARG CB C 13 34.79 . . 1 . . . . . 11 ARG CB . 27946 1 48 . 1 1 14 14 ARG N N 15 121.186 . . 1 . . . . . 11 ARG N . 27946 1 49 . 1 1 15 15 SER H H 1 8.247 . . 1 . . . . . 12 SER H . 27946 1 50 . 1 1 15 15 SER CA C 13 57.341 . . 1 . . . . . 12 SER CA . 27946 1 51 . 1 1 15 15 SER CB C 13 67.179 . . 1 . . . . . 12 SER CB . 27946 1 52 . 1 1 15 15 SER N N 15 115.89 . . 1 . . . . . 12 SER N . 27946 1 53 . 1 1 17 17 ASN H H 1 8.322 . . 1 . . . . . 14 ASN H . 27946 1 54 . 1 1 17 17 ASN CA C 13 52.535 . . 1 . . . . . 14 ASN CA . 27946 1 55 . 1 1 17 17 ASN CB C 13 39.697 . . 1 . . . . . 14 ASN CB . 27946 1 56 . 1 1 17 17 ASN N N 15 119.457 . . 1 . . . . . 14 ASN N . 27946 1 57 . 1 1 21 21 LEU H H 1 7.501 . . 1 . . . . . 18 LEU H . 27946 1 58 . 1 1 21 21 LEU CA C 13 58.554 . . 1 . . . . . 18 LEU CA . 27946 1 59 . 1 1 21 21 LEU CB C 13 42.726 . . 1 . . . . . 18 LEU CB . 27946 1 60 . 1 1 21 21 LEU N N 15 121.743 . . 1 . . . . . 18 LEU N . 27946 1 61 . 1 1 22 22 LEU H H 1 7.155 . . 1 . . . . . 19 LEU H . 27946 1 62 . 1 1 22 22 LEU CA C 13 57.513 . . 1 . . . . . 19 LEU CA . 27946 1 63 . 1 1 22 22 LEU CB C 13 41.047 . . 1 . . . . . 19 LEU CB . 27946 1 64 . 1 1 22 22 LEU N N 15 114.135 . . 1 . . . . . 19 LEU N . 27946 1 65 . 1 1 23 23 LYS H H 1 8.145 . . 1 . . . . . 20 LYS H . 27946 1 66 . 1 1 23 23 LYS C C 13 181.282 . . 1 . . . . . 20 LYS C . 27946 1 67 . 1 1 23 23 LYS CA C 13 60.689 . . 1 . . . . . 20 LYS CA . 27946 1 68 . 1 1 23 23 LYS CB C 13 32.52 . . 1 . . . . . 20 LYS CB . 27946 1 69 . 1 1 23 23 LYS N N 15 119.267 . . 1 . . . . . 20 LYS N . 27946 1 70 . 1 1 24 24 VAL H H 1 7.743 . . 1 . . . . . 21 VAL H . 27946 1 71 . 1 1 24 24 VAL C C 13 177.833 . . 1 . . . . . 21 VAL C . 27946 1 72 . 1 1 24 24 VAL CA C 13 66.096 . . 1 . . . . . 21 VAL CA . 27946 1 73 . 1 1 24 24 VAL CB C 13 31.72 . . 1 . . . . . 21 VAL CB . 27946 1 74 . 1 1 24 24 VAL N N 15 121.594 . . 1 . . . . . 21 VAL N . 27946 1 75 . 1 1 25 25 LEU H H 1 7.056 . . 1 . . . . . 22 LEU H . 27946 1 76 . 1 1 25 25 LEU C C 13 176.523 . . 1 . . . . . 22 LEU C . 27946 1 77 . 1 1 25 25 LEU CA C 13 55.598 . . 1 . . . . . 22 LEU CA . 27946 1 78 . 1 1 25 25 LEU CB C 13 41.542 . . 1 . . . . . 22 LEU CB . 27946 1 79 . 1 1 25 25 LEU N N 15 117.849 . . 1 . . . . . 22 LEU N . 27946 1 80 . 1 1 26 26 GLY H H 1 7.59 . . 1 . . . . . 23 GLY H . 27946 1 81 . 1 1 26 26 GLY C C 13 175.004 . . 1 . . . . . 23 GLY C . 27946 1 82 . 1 1 26 26 GLY CA C 13 46.001 . . 1 . . . . . 23 GLY CA . 27946 1 83 . 1 1 26 26 GLY N N 15 106.932 . . 1 . . . . . 23 GLY N . 27946 1 84 . 1 1 27 27 VAL H H 1 7.498 . . 1 . . . . . 24 VAL H . 27946 1 85 . 1 1 27 27 VAL C C 13 176.523 . . 1 . . . . . 24 VAL C . 27946 1 86 . 1 1 27 27 VAL CA C 13 63.122 . . 1 . . . . . 24 VAL CA . 27946 1 87 . 1 1 27 27 VAL CB C 13 31.942 . . 1 . . . . . 24 VAL CB . 27946 1 88 . 1 1 27 27 VAL N N 15 121.538 . . 1 . . . . . 24 VAL N . 27946 1 89 . 1 1 28 28 ASN H H 1 8.685 . . 1 . . . . . 25 ASN H . 27946 1 90 . 1 1 28 28 ASN C C 13 175.811 . . 1 . . . . . 25 ASN C . 27946 1 91 . 1 1 28 28 ASN CA C 13 54.537 . . 1 . . . . . 25 ASN CA . 27946 1 92 . 1 1 28 28 ASN CB C 13 39.728 . . 1 . . . . . 25 ASN CB . 27946 1 93 . 1 1 28 28 ASN N N 15 128.475 . . 1 . . . . . 25 ASN N . 27946 1 94 . 1 1 29 29 VAL H H 1 8.462 . . 1 . . . . . 26 VAL H . 27946 1 95 . 1 1 29 29 VAL C C 13 176.102 . . 1 . . . . . 26 VAL C . 27946 1 96 . 1 1 29 29 VAL CA C 13 66.923 . . 1 . . . . . 26 VAL CA . 27946 1 97 . 1 1 29 29 VAL CB C 13 32.28 . . 1 . . . . . 26 VAL CB . 27946 1 98 . 1 1 29 29 VAL N N 15 121.42 . . 1 . . . . . 26 VAL N . 27946 1 99 . 1 1 30 30 MET H H 1 7.844 . . 1 . . . . . 27 MET H . 27946 1 100 . 1 1 30 30 MET C C 13 179.61 . . 1 . . . . . 27 MET C . 27946 1 101 . 1 1 30 30 MET CA C 13 59.053 . . 1 . . . . . 27 MET CA . 27946 1 102 . 1 1 30 30 MET CB C 13 32.306 . . 1 . . . . . 27 MET CB . 27946 1 103 . 1 1 30 30 MET N N 15 120.128 . . 1 . . . . . 27 MET N . 27946 1 104 . 1 1 31 31 LEU H H 1 7.706 . . 1 . . . . . 28 LEU H . 27946 1 105 . 1 1 31 31 LEU C C 13 179.478 . . 1 . . . . . 28 LEU C . 27946 1 106 . 1 1 31 31 LEU CA C 13 57.034 . . 1 . . . . . 28 LEU CA . 27946 1 107 . 1 1 31 31 LEU CB C 13 41.967 . . 1 . . . . . 28 LEU CB . 27946 1 108 . 1 1 31 31 LEU N N 15 118.245 . . 1 . . . . . 28 LEU N . 27946 1 109 . 1 1 32 32 ARG H H 1 8.719 . . 1 . . . . . 29 ARG H . 27946 1 110 . 1 1 32 32 ARG C C 13 177.974 . . 1 . . . . . 29 ARG C . 27946 1 111 . 1 1 32 32 ARG CA C 13 61.063 . . 1 . . . . . 29 ARG CA . 27946 1 112 . 1 1 32 32 ARG CB C 13 30.925 . . 1 . . . . . 29 ARG CB . 27946 1 113 . 1 1 32 32 ARG N N 15 119.359 . . 1 . . . . . 29 ARG N . 27946 1 114 . 1 1 33 33 LYS H H 1 7.539 . . 1 . . . . . 30 LYS H . 27946 1 115 . 1 1 33 33 LYS C C 13 180.452 . . 1 . . . . . 30 LYS C . 27946 1 116 . 1 1 33 33 LYS CA C 13 59.74 . . 1 . . . . . 30 LYS CA . 27946 1 117 . 1 1 33 33 LYS CB C 13 32.336 . . 1 . . . . . 30 LYS CB . 27946 1 118 . 1 1 33 33 LYS N N 15 116.597 . . 1 . . . . . 30 LYS N . 27946 1 119 . 1 1 34 34 ILE H H 1 6.907 . . 1 . . . . . 31 ILE H . 27946 1 120 . 1 1 34 34 ILE C C 13 178.522 . . 1 . . . . . 31 ILE C . 27946 1 121 . 1 1 34 34 ILE CA C 13 64.448 . . 1 . . . . . 31 ILE CA . 27946 1 122 . 1 1 34 34 ILE CB C 13 38.945 . . 1 . . . . . 31 ILE CB . 27946 1 123 . 1 1 34 34 ILE N N 15 119.257 . . 1 . . . . . 31 ILE N . 27946 1 124 . 1 1 35 35 ALA H H 1 8.47 . . 1 . . . . . 32 ALA H . 27946 1 125 . 1 1 35 35 ALA C C 13 179.446 . . 1 . . . . . 32 ALA C . 27946 1 126 . 1 1 35 35 ALA CA C 13 56.104 . . 1 . . . . . 32 ALA CA . 27946 1 127 . 1 1 35 35 ALA CB C 13 19.827 . . 1 . . . . . 32 ALA CB . 27946 1 128 . 1 1 35 35 ALA N N 15 123.023 . . 1 . . . . . 32 ALA N . 27946 1 129 . 1 1 36 36 VAL H H 1 8.767 . . 1 . . . . . 33 VAL H . 27946 1 130 . 1 1 36 36 VAL C C 13 178.768 . . 1 . . . . . 33 VAL C . 27946 1 131 . 1 1 36 36 VAL CA C 13 66.979 . . 1 . . . . . 33 VAL CA . 27946 1 132 . 1 1 36 36 VAL CB C 13 31.988 . . 1 . . . . . 33 VAL CB . 27946 1 133 . 1 1 36 36 VAL N N 15 116.816 . . 1 . . . . . 33 VAL N . 27946 1 134 . 1 1 37 37 ALA H H 1 7.097 . . 1 . . . . . 34 ALA H . 27946 1 135 . 1 1 37 37 ALA C C 13 181.637 . . 1 . . . . . 34 ALA C . 27946 1 136 . 1 1 37 37 ALA CA C 13 55.331 . . 1 . . . . . 34 ALA CA . 27946 1 137 . 1 1 37 37 ALA CB C 13 18.35 . . 1 . . . . . 34 ALA CB . 27946 1 138 . 1 1 37 37 ALA N N 15 120.816 . . 1 . . . . . 34 ALA N . 27946 1 139 . 1 1 38 38 ALA H H 1 8.069 . . 1 . . . . . 35 ALA H . 27946 1 140 . 1 1 38 38 ALA C C 13 180.241 . . 1 . . . . . 35 ALA C . 27946 1 141 . 1 1 38 38 ALA CA C 13 54.916 . . 1 . . . . . 35 ALA CA . 27946 1 142 . 1 1 38 38 ALA CB C 13 20.067 . . 1 . . . . . 35 ALA CB . 27946 1 143 . 1 1 38 38 ALA N N 15 121.517 . . 1 . . . . . 35 ALA N . 27946 1 144 . 1 1 39 39 ALA H H 1 8.639 . . 1 . . . . . 36 ALA H . 27946 1 145 . 1 1 39 39 ALA C C 13 177.47 . . 1 . . . . . 36 ALA C . 27946 1 146 . 1 1 39 39 ALA CA C 13 53.238 . . 1 . . . . . 36 ALA CA . 27946 1 147 . 1 1 39 39 ALA CB C 13 19.515 . . 1 . . . . . 36 ALA CB . 27946 1 148 . 1 1 39 39 ALA N N 15 117.361 . . 1 . . . . . 36 ALA N . 27946 1 149 . 1 1 40 40 SER H H 1 7.295 . . 1 . . . . . 37 SER H . 27946 1 150 . 1 1 40 40 SER CA C 13 60.952 . . 1 . . . . . 37 SER CA . 27946 1 151 . 1 1 40 40 SER CB C 13 64.014 . . 1 . . . . . 37 SER CB . 27946 1 152 . 1 1 40 40 SER N N 15 113.862 . . 1 . . . . . 37 SER N . 27946 1 153 . 1 1 41 41 LYS H H 1 6.988 . . 1 . . . . . 38 LYS H . 27946 1 154 . 1 1 41 41 LYS CA C 13 54.328 . . 1 . . . . . 38 LYS CA . 27946 1 155 . 1 1 41 41 LYS CB C 13 33.561 . . 1 . . . . . 38 LYS CB . 27946 1 156 . 1 1 41 41 LYS N N 15 119.314 . . 1 . . . . . 38 LYS N . 27946 1 157 . 1 1 42 42 PRO C C 13 176.185 . . 1 . . . . . 39 PRO C . 27946 1 158 . 1 1 42 42 PRO CA C 13 62.764 . . 1 . . . . . 39 PRO CA . 27946 1 159 . 1 1 42 42 PRO CB C 13 33.568 . . 1 . . . . . 39 PRO CB . 27946 1 160 . 1 1 43 43 ALA H H 1 8.682 . . 1 . . . . . 40 ALA H . 27946 1 161 . 1 1 43 43 ALA C C 13 177.015 . . 1 . . . . . 40 ALA C . 27946 1 162 . 1 1 43 43 ALA CA C 13 52.342 . . 1 . . . . . 40 ALA CA . 27946 1 163 . 1 1 43 43 ALA CB C 13 20.993 . . 1 . . . . . 40 ALA CB . 27946 1 164 . 1 1 43 43 ALA N N 15 123.342 . . 1 . . . . . 40 ALA N . 27946 1 165 . 1 1 44 44 VAL H H 1 7.854 . . 1 . . . . . 41 VAL H . 27946 1 166 . 1 1 44 44 VAL C C 13 174.583 . . 1 . . . . . 41 VAL C . 27946 1 167 . 1 1 44 44 VAL CA C 13 61.408 . . 1 . . . . . 41 VAL CA . 27946 1 168 . 1 1 44 44 VAL CB C 13 35.299 . . 1 . . . . . 41 VAL CB . 27946 1 169 . 1 1 44 44 VAL N N 15 124.881 . . 1 . . . . . 41 VAL N . 27946 1 170 . 1 1 45 45 GLU H H 1 9.199 . . 1 . . . . . 42 GLU H . 27946 1 171 . 1 1 45 45 GLU C C 13 174.934 . . 1 . . . . . 42 GLU C . 27946 1 172 . 1 1 45 45 GLU CA C 13 55.025 . . 1 . . . . . 42 GLU CA . 27946 1 173 . 1 1 45 45 GLU CB C 13 33.931 . . 1 . . . . . 42 GLU CB . 27946 1 174 . 1 1 45 45 GLU N N 15 130.242 . . 1 . . . . . 42 GLU N . 27946 1 175 . 1 1 46 46 ILE H H 1 9.214 . . 1 . . . . . 43 ILE H . 27946 1 176 . 1 1 46 46 ILE C C 13 177.003 . . 1 . . . . . 43 ILE C . 27946 1 177 . 1 1 46 46 ILE CA C 13 60.14 . . 1 . . . . . 43 ILE CA . 27946 1 178 . 1 1 46 46 ILE CB C 13 40.832 . . 1 . . . . . 43 ILE CB . 27946 1 179 . 1 1 46 46 ILE N N 15 123.284 . . 1 . . . . . 43 ILE N . 27946 1 180 . 1 1 47 47 LYS H H 1 9.474 . . 1 . . . . . 44 LYS H . 27946 1 181 . 1 1 47 47 LYS C C 13 173.837 . . 1 . . . . . 44 LYS C . 27946 1 182 . 1 1 47 47 LYS CA C 13 56.443 . . 1 . . . . . 44 LYS CA . 27946 1 183 . 1 1 47 47 LYS CB C 13 35.403 . . 1 . . . . . 44 LYS CB . 27946 1 184 . 1 1 47 47 LYS N N 15 129.097 . . 1 . . . . . 44 LYS N . 27946 1 185 . 1 1 48 48 GLN H H 1 8.489 . . 1 . . . . . 45 GLN H . 27946 1 186 . 1 1 48 48 GLN C C 13 175.203 . . 1 . . . . . 45 GLN C . 27946 1 187 . 1 1 48 48 GLN CA C 13 54.092 . . 1 . . . . . 45 GLN CA . 27946 1 188 . 1 1 48 48 GLN CB C 13 30.864 . . 1 . . . . . 45 GLN CB . 27946 1 189 . 1 1 48 48 GLN N N 15 128.224 . . 1 . . . . . 45 GLN N . 27946 1 190 . 1 1 49 49 GLU H H 1 8.431 . . 1 . . . . . 46 GLU H . 27946 1 191 . 1 1 49 49 GLU C C 13 176.419 . . 1 . . . . . 46 GLU C . 27946 1 192 . 1 1 49 49 GLU CA C 13 55.289 . . 1 . . . . . 46 GLU CA . 27946 1 193 . 1 1 49 49 GLU CB C 13 30.931 . . 1 . . . . . 46 GLU CB . 27946 1 194 . 1 1 49 49 GLU N N 15 128.89 . . 1 . . . . . 46 GLU N . 27946 1 195 . 1 1 51 51 ASP H H 1 8.373 . . 1 . . . . . 48 ASP H . 27946 1 196 . 1 1 51 51 ASP C C 13 175.553 . . 1 . . . . . 48 ASP C . 27946 1 197 . 1 1 51 51 ASP CA C 13 54.556 . . 1 . . . . . 48 ASP CA . 27946 1 198 . 1 1 51 51 ASP CB C 13 41.994 . . 1 . . . . . 48 ASP CB . 27946 1 199 . 1 1 51 51 ASP N N 15 126.22 . . 1 . . . . . 48 ASP N . 27946 1 200 . 1 1 52 52 THR H H 1 7.937 . . 1 . . . . . 49 THR H . 27946 1 201 . 1 1 52 52 THR CA C 13 63.017 . . 1 . . . . . 49 THR CA . 27946 1 202 . 1 1 52 52 THR CB C 13 69.878 . . 1 . . . . . 49 THR CB . 27946 1 203 . 1 1 52 52 THR N N 15 116.604 . . 1 . . . . . 49 THR N . 27946 1 204 . 1 1 53 53 PHE H H 1 8.973 . . 1 . . . . . 50 PHE H . 27946 1 205 . 1 1 53 53 PHE CA C 13 57.79 . . 1 . . . . . 50 PHE CA . 27946 1 206 . 1 1 53 53 PHE CB C 13 45.034 . . 1 . . . . . 50 PHE CB . 27946 1 207 . 1 1 53 53 PHE N N 15 124.352 . . 1 . . . . . 50 PHE N . 27946 1 208 . 1 1 54 54 TYR H H 1 8.27 . . 1 . . . . . 51 TYR H . 27946 1 209 . 1 1 54 54 TYR CA C 13 56.346 . . 1 . . . . . 51 TYR CA . 27946 1 210 . 1 1 54 54 TYR CB C 13 41.407 . . 1 . . . . . 51 TYR CB . 27946 1 211 . 1 1 54 54 TYR N N 15 122.841 . . 1 . . . . . 51 TYR N . 27946 1 212 . 1 1 55 55 ILE H H 1 8.277 . . 1 . . . . . 52 ILE H . 27946 1 213 . 1 1 55 55 ILE C C 13 174.932 . . 1 . . . . . 52 ILE C . 27946 1 214 . 1 1 55 55 ILE CA C 13 61.093 . . 1 . . . . . 52 ILE CA . 27946 1 215 . 1 1 55 55 ILE CB C 13 41.537 . . 1 . . . . . 52 ILE CB . 27946 1 216 . 1 1 55 55 ILE N N 15 123.565 . . 1 . . . . . 52 ILE N . 27946 1 217 . 1 1 56 56 LYS H H 1 9.22 . . 1 . . . . . 53 LYS H . 27946 1 218 . 1 1 56 56 LYS C C 13 174.927 . . 1 . . . . . 53 LYS C . 27946 1 219 . 1 1 56 56 LYS CA C 13 54.655 . . 1 . . . . . 53 LYS CA . 27946 1 220 . 1 1 56 56 LYS CB C 13 35.067 . . 1 . . . . . 53 LYS CB . 27946 1 221 . 1 1 56 56 LYS N N 15 133.705 . . 1 . . . . . 53 LYS N . 27946 1 222 . 1 1 57 57 THR H H 1 8.74 . . 1 . . . . . 54 THR H . 27946 1 223 . 1 1 57 57 THR CA C 13 62.202 . . 1 . . . . . 54 THR CA . 27946 1 224 . 1 1 57 57 THR CB C 13 70.123 . . 1 . . . . . 54 THR CB . 27946 1 225 . 1 1 57 57 THR N N 15 125.059 . . 1 . . . . . 54 THR N . 27946 1 226 . 1 1 58 58 SER H H 1 9.456 . . 1 . . . . . 55 SER H . 27946 1 227 . 1 1 58 58 SER C C 13 173.962 . . 1 . . . . . 55 SER C . 27946 1 228 . 1 1 58 58 SER CA C 13 58.009 . . 1 . . . . . 55 SER CA . 27946 1 229 . 1 1 58 58 SER CB C 13 65.638 . . 1 . . . . . 55 SER CB . 27946 1 230 . 1 1 58 58 SER N N 15 123.408 . . 1 . . . . . 55 SER N . 27946 1 231 . 1 1 59 59 THR H H 1 7.654 . . 1 . . . . . 56 THR H . 27946 1 232 . 1 1 59 59 THR C C 13 175.201 . . 1 . . . . . 56 THR C . 27946 1 233 . 1 1 59 59 THR CA C 13 60.36 . . 1 . . . . . 56 THR CA . 27946 1 234 . 1 1 59 59 THR CB C 13 74.057 . . 1 . . . . . 56 THR CB . 27946 1 235 . 1 1 59 59 THR N N 15 113.869 . . 1 . . . . . 56 THR N . 27946 1 236 . 1 1 61 61 VAL H H 1 6.638 . . 1 . . . . . 58 VAL H . 27946 1 237 . 1 1 61 61 VAL C C 13 174.664 . . 1 . . . . . 58 VAL C . 27946 1 238 . 1 1 61 61 VAL CA C 13 60.884 . . 1 . . . . . 58 VAL CA . 27946 1 239 . 1 1 61 61 VAL CB C 13 33.685 . . 1 . . . . . 58 VAL CB . 27946 1 240 . 1 1 61 61 VAL N N 15 108.171 . . 1 . . . . . 58 VAL N . 27946 1 241 . 1 1 62 62 ARG H H 1 6.943 . . 1 . . . . . 59 ARG H . 27946 1 242 . 1 1 62 62 ARG C C 13 175.003 . . 1 . . . . . 59 ARG C . 27946 1 243 . 1 1 62 62 ARG CA C 13 57.185 . . 1 . . . . . 59 ARG CA . 27946 1 244 . 1 1 62 62 ARG CB C 13 33.454 . . 1 . . . . . 59 ARG CB . 27946 1 245 . 1 1 62 62 ARG N N 15 120.237 . . 1 . . . . . 59 ARG N . 27946 1 246 . 1 1 64 64 THR H H 1 8.664 . . 1 . . . . . 61 THR H . 27946 1 247 . 1 1 64 64 THR C C 13 173.366 . . 1 . . . . . 61 THR C . 27946 1 248 . 1 1 64 64 THR CA C 13 59.455 . . 1 . . . . . 61 THR CA . 27946 1 249 . 1 1 64 64 THR CB C 13 72.177 . . 1 . . . . . 61 THR CB . 27946 1 250 . 1 1 64 64 THR N N 15 117.543 . . 1 . . . . . 61 THR N . 27946 1 251 . 1 1 65 65 GLU H H 1 8.607 . . 1 . . . . . 62 GLU H . 27946 1 252 . 1 1 65 65 GLU C C 13 175.238 . . 1 . . . . . 62 GLU C . 27946 1 253 . 1 1 65 65 GLU CA C 13 55.655 . . 1 . . . . . 62 GLU CA . 27946 1 254 . 1 1 65 65 GLU CB C 13 33.931 . . 1 . . . . . 62 GLU CB . 27946 1 255 . 1 1 65 65 GLU N N 15 123 . . 1 . . . . . 62 GLU N . 27946 1 256 . 1 1 66 66 ILE H H 1 8.208 . . 1 . . . . . 63 ILE H . 27946 1 257 . 1 1 66 66 ILE C C 13 173.519 . . 1 . . . . . 63 ILE C . 27946 1 258 . 1 1 66 66 ILE CA C 13 59.558 . . 1 . . . . . 63 ILE CA . 27946 1 259 . 1 1 66 66 ILE CB C 13 42.279 . . 1 . . . . . 63 ILE CB . 27946 1 260 . 1 1 66 66 ILE N N 15 117.219 . . 1 . . . . . 63 ILE N . 27946 1 261 . 1 1 67 67 ASN H H 1 7.995 . . 1 . . . . . 64 ASN H . 27946 1 262 . 1 1 67 67 ASN C C 13 173.472 . . 1 . . . . . 64 ASN C . 27946 1 263 . 1 1 67 67 ASN CA C 13 52.36 . . 1 . . . . . 64 ASN CA . 27946 1 264 . 1 1 67 67 ASN CB C 13 42.789 . . 1 . . . . . 64 ASN CB . 27946 1 265 . 1 1 67 67 ASN N N 15 120.508 . . 1 . . . . . 64 ASN N . 27946 1 266 . 1 1 68 68 PHE H H 1 8.268 . . 1 . . . . . 65 PHE H . 27946 1 267 . 1 1 68 68 PHE C C 13 172.056 . . 1 . . . . . 65 PHE C . 27946 1 268 . 1 1 68 68 PHE CA C 13 55.985 . . 1 . . . . . 65 PHE CA . 27946 1 269 . 1 1 68 68 PHE CB C 13 41.047 . . 1 . . . . . 65 PHE CB . 27946 1 270 . 1 1 68 68 PHE N N 15 117.56 . . 1 . . . . . 65 PHE N . 27946 1 271 . 1 1 69 69 LYS H H 1 9.225 . . 1 . . . . . 66 LYS H . 27946 1 272 . 1 1 69 69 LYS C C 13 178.184 . . 1 . . . . . 66 LYS C . 27946 1 273 . 1 1 69 69 LYS CA C 13 54.009 . . 1 . . . . . 66 LYS CA . 27946 1 274 . 1 1 69 69 LYS CB C 13 35.531 . . 1 . . . . . 66 LYS CB . 27946 1 275 . 1 1 69 69 LYS N N 15 121.275 . . 1 . . . . . 66 LYS N . 27946 1 276 . 1 1 70 70 VAL H H 1 8.895 . . 1 . . . . . 67 VAL H . 27946 1 277 . 1 1 70 70 VAL C C 13 175.821 . . 1 . . . . . 67 VAL C . 27946 1 278 . 1 1 70 70 VAL CA C 13 67.302 . . 1 . . . . . 67 VAL CA . 27946 1 279 . 1 1 70 70 VAL CB C 13 31.845 . . 1 . . . . . 67 VAL CB . 27946 1 280 . 1 1 70 70 VAL N N 15 127.783 . . 1 . . . . . 67 VAL N . 27946 1 281 . 1 1 71 71 GLY H H 1 8.812 . . 1 . . . . . 68 GLY H . 27946 1 282 . 1 1 71 71 GLY CA C 13 45.763 . . 1 . . . . . 68 GLY CA . 27946 1 283 . 1 1 71 71 GLY N N 15 115.115 . . 1 . . . . . 68 GLY N . 27946 1 284 . 1 1 72 72 GLU H H 1 7.865 . . 1 . . . . . 69 GLU H . 27946 1 285 . 1 1 72 72 GLU C C 13 176.803 . . 1 . . . . . 69 GLU C . 27946 1 286 . 1 1 72 72 GLU CA C 13 55.021 . . 1 . . . . . 69 GLU CA . 27946 1 287 . 1 1 72 72 GLU CB C 13 32.401 . . 1 . . . . . 69 GLU CB . 27946 1 288 . 1 1 72 72 GLU N N 15 120.446 . . 1 . . . . . 69 GLU N . 27946 1 289 . 1 1 73 73 GLU H H 1 9.135 . . 1 . . . . . 70 GLU H . 27946 1 290 . 1 1 73 73 GLU C C 13 175.588 . . 1 . . . . . 70 GLU C . 27946 1 291 . 1 1 73 73 GLU CA C 13 57.903 . . 1 . . . . . 70 GLU CA . 27946 1 292 . 1 1 73 73 GLU CB C 13 31.605 . . 1 . . . . . 70 GLU CB . 27946 1 293 . 1 1 73 73 GLU N N 15 130.503 . . 1 . . . . . 70 GLU N . 27946 1 294 . 1 1 74 74 PHE H H 1 8.964 . . 1 . . . . . 71 PHE H . 27946 1 295 . 1 1 74 74 PHE C C 13 172.535 . . 1 . . . . . 71 PHE C . 27946 1 296 . 1 1 74 74 PHE CA C 13 55.902 . . 1 . . . . . 71 PHE CA . 27946 1 297 . 1 1 74 74 PHE CB C 13 41.537 . . 1 . . . . . 71 PHE CB . 27946 1 298 . 1 1 74 74 PHE N N 15 121.604 . . 1 . . . . . 71 PHE N . 27946 1 299 . 1 1 75 75 GLU H H 1 8.605 . . 1 . . . . . 72 GLU H . 27946 1 300 . 1 1 75 75 GLU C C 13 176.02 . . 1 . . . . . 72 GLU C . 27946 1 301 . 1 1 75 75 GLU CA C 13 55.6 . . 1 . . . . . 72 GLU CA . 27946 1 302 . 1 1 75 75 GLU CB C 13 31.951 . . 1 . . . . . 72 GLU CB . 27946 1 303 . 1 1 75 75 GLU N N 15 119.746 . . 1 . . . . . 72 GLU N . 27946 1 304 . 1 1 76 76 GLU H H 1 8.352 . . 1 . . . . . 73 GLU H . 27946 1 305 . 1 1 76 76 GLU C C 13 174.594 . . 1 . . . . . 73 GLU C . 27946 1 306 . 1 1 76 76 GLU CA C 13 55.502 . . 1 . . . . . 73 GLU CA . 27946 1 307 . 1 1 76 76 GLU CB C 13 29.76 . . 1 . . . . . 73 GLU CB . 27946 1 308 . 1 1 76 76 GLU N N 15 122.576 . . 1 . . . . . 73 GLU N . 27946 1 309 . 1 1 77 77 GLN H H 1 7.582 . . 1 . . . . . 74 GLN H . 27946 1 310 . 1 1 77 77 GLN C C 13 177.306 . . 1 . . . . . 74 GLN C . 27946 1 311 . 1 1 77 77 GLN CA C 13 54.306 . . 1 . . . . . 74 GLN CA . 27946 1 312 . 1 1 77 77 GLN CB C 13 33.195 . . 1 . . . . . 74 GLN CB . 27946 1 313 . 1 1 77 77 GLN N N 15 118.334 . . 1 . . . . . 74 GLN N . 27946 1 314 . 1 1 78 78 THR H H 1 9.156 . . 1 . . . . . 75 THR H . 27946 1 315 . 1 1 78 78 THR CA C 13 62.542 . . 1 . . . . . 75 THR CA . 27946 1 316 . 1 1 78 78 THR CB C 13 71.455 . . 1 . . . . . 75 THR CB . 27946 1 317 . 1 1 78 78 THR N N 15 112.057 . . 1 . . . . . 75 THR N . 27946 1 318 . 1 1 79 79 VAL H H 1 9.138 . . 1 . . . . . 76 VAL H . 27946 1 319 . 1 1 79 79 VAL CA C 13 65.378 . . 1 . . . . . 76 VAL CA . 27946 1 320 . 1 1 79 79 VAL N N 15 122.696 . . 1 . . . . . 76 VAL N . 27946 1 321 . 1 1 80 80 ASP H H 1 8.649 . . 1 . . . . . 77 ASP H . 27946 1 322 . 1 1 80 80 ASP C C 13 175.225 . . 1 . . . . . 77 ASP C . 27946 1 323 . 1 1 80 80 ASP CA C 13 53.537 . . 1 . . . . . 77 ASP CA . 27946 1 324 . 1 1 80 80 ASP CB C 13 40.5 . . 1 . . . . . 77 ASP CB . 27946 1 325 . 1 1 80 80 ASP N N 15 112.687 . . 1 . . . . . 77 ASP N . 27946 1 326 . 1 1 81 81 GLY H H 1 7.866 . . 1 . . . . . 78 GLY H . 27946 1 327 . 1 1 81 81 GLY CA C 13 45.849 . . 1 . . . . . 78 GLY CA . 27946 1 328 . 1 1 81 81 GLY N N 15 107.328 . . 1 . . . . . 78 GLY N . 27946 1 329 . 1 1 82 82 ARG H H 1 7.811 . . 1 . . . . . 79 ARG H . 27946 1 330 . 1 1 82 82 ARG C C 13 175.094 . . 1 . . . . . 79 ARG C . 27946 1 331 . 1 1 82 82 ARG CA C 13 54.022 . . 1 . . . . . 79 ARG CA . 27946 1 332 . 1 1 82 82 ARG CB C 13 30.195 . . 1 . . . . . 79 ARG CB . 27946 1 333 . 1 1 82 82 ARG N N 15 121.025 . . 1 . . . . . 79 ARG N . 27946 1 334 . 1 1 83 83 PRO C C 13 176.547 . . 1 . . . . . 80 PRO C . 27946 1 335 . 1 1 83 83 PRO CA C 13 64.057 . . 1 . . . . . 80 PRO CA . 27946 1 336 . 1 1 83 83 PRO CB C 13 32.949 . . 1 . . . . . 80 PRO CB . 27946 1 337 . 1 1 84 84 CYS H H 1 8.801 . . 1 . . . . . 81 CYS H . 27946 1 338 . 1 1 84 84 CYS C C 13 171.484 . . 1 . . . . . 81 CYS C . 27946 1 339 . 1 1 84 84 CYS CA C 13 55.992 . . 1 . . . . . 81 CYS CA . 27946 1 340 . 1 1 84 84 CYS CB C 13 31.845 . . 1 . . . . . 81 CYS CB . 27946 1 341 . 1 1 84 84 CYS N N 15 119.137 . . 1 . . . . . 81 CYS N . 27946 1 342 . 1 1 85 85 LYS H H 1 8.797 . . 1 . . . . . 82 LYS H . 27946 1 343 . 1 1 85 85 LYS C C 13 175.986 . . 1 . . . . . 82 LYS C . 27946 1 344 . 1 1 85 85 LYS CA C 13 54.647 . . 1 . . . . . 82 LYS CA . 27946 1 345 . 1 1 85 85 LYS CB C 13 34.365 . . 1 . . . . . 82 LYS CB . 27946 1 346 . 1 1 85 85 LYS N N 15 120.166 . . 1 . . . . . 82 LYS N . 27946 1 347 . 1 1 86 86 SER H H 1 8.955 . . 1 . . . . . 83 SER H . 27946 1 348 . 1 1 86 86 SER C C 13 171.88 . . 1 . . . . . 83 SER C . 27946 1 349 . 1 1 86 86 SER CA C 13 57.79 . . 1 . . . . . 83 SER CA . 27946 1 350 . 1 1 86 86 SER CB C 13 68.392 . . 1 . . . . . 83 SER CB . 27946 1 351 . 1 1 86 86 SER N N 15 124.999 . . 1 . . . . . 83 SER N . 27946 1 352 . 1 1 87 87 LEU H H 1 7.24 . . 1 . . . . . 84 LEU H . 27946 1 353 . 1 1 87 87 LEU CA C 13 55.389 . . 1 . . . . . 84 LEU CA . 27946 1 354 . 1 1 87 87 LEU CB C 13 45.341 . . 1 . . . . . 84 LEU CB . 27946 1 355 . 1 1 87 87 LEU N N 15 120.827 . . 1 . . . . . 84 LEU N . 27946 1 356 . 1 1 88 88 VAL H H 1 9.133 . . 1 . . . . . 85 VAL H . 27946 1 357 . 1 1 88 88 VAL C C 13 174.571 . . 1 . . . . . 85 VAL C . 27946 1 358 . 1 1 88 88 VAL CA C 13 60.674 . . 1 . . . . . 85 VAL CA . 27946 1 359 . 1 1 88 88 VAL CB C 13 32.525 . . 1 . . . . . 85 VAL CB . 27946 1 360 . 1 1 88 88 VAL N N 15 130.294 . . 1 . . . . . 85 VAL N . 27946 1 361 . 1 1 89 89 LYS H H 1 8.393 . . 1 . . . . . 86 LYS H . 27946 1 362 . 1 1 89 89 LYS C C 13 176.301 . . 1 . . . . . 86 LYS C . 27946 1 363 . 1 1 89 89 LYS CA C 13 54.265 . . 1 . . . . . 86 LYS CA . 27946 1 364 . 1 1 89 89 LYS CB C 13 36.937 . . 1 . . . . . 86 LYS CB . 27946 1 365 . 1 1 89 89 LYS N N 15 123.98 . . 1 . . . . . 86 LYS N . 27946 1 366 . 1 1 90 90 TRP H H 1 8.568 . . 1 . . . . . 87 TRP H . 27946 1 367 . 1 1 90 90 TRP C C 13 177.797 . . 1 . . . . . 87 TRP C . 27946 1 368 . 1 1 90 90 TRP CA C 13 57.107 . . 1 . . . . . 87 TRP CA . 27946 1 369 . 1 1 90 90 TRP CB C 13 29.575 . . 1 . . . . . 87 TRP CB . 27946 1 370 . 1 1 90 90 TRP N N 15 120.502 . . 1 . . . . . 87 TRP N . 27946 1 371 . 1 1 91 91 GLU H H 1 9.15 . . 1 . . . . . 88 GLU H . 27946 1 372 . 1 1 91 91 GLU C C 13 176.382 . . 1 . . . . . 88 GLU C . 27946 1 373 . 1 1 91 91 GLU CA C 13 58.16 . . 1 . . . . . 88 GLU CA . 27946 1 374 . 1 1 91 91 GLU CB C 13 32.643 . . 1 . . . . . 88 GLU CB . 27946 1 375 . 1 1 91 91 GLU N N 15 127.998 . . 1 . . . . . 88 GLU N . 27946 1 376 . 1 1 92 92 SER H H 1 8.49 . . 1 . . . . . 89 SER H . 27946 1 377 . 1 1 92 92 SER C C 13 174.174 . . 1 . . . . . 89 SER C . 27946 1 378 . 1 1 92 92 SER CA C 13 57.085 . . 1 . . . . . 89 SER CA . 27946 1 379 . 1 1 92 92 SER CB C 13 65.175 . . 1 . . . . . 89 SER CB . 27946 1 380 . 1 1 92 92 SER N N 15 112.787 . . 1 . . . . . 89 SER N . 27946 1 381 . 1 1 93 93 GLU H H 1 8.716 . . 1 . . . . . 90 GLU H . 27946 1 382 . 1 1 93 93 GLU C C 13 175.945 . . 1 . . . . . 90 GLU C . 27946 1 383 . 1 1 93 93 GLU CA C 13 59.364 . . 1 . . . . . 90 GLU CA . 27946 1 384 . 1 1 93 93 GLU CB C 13 29.597 . . 1 . . . . . 90 GLU CB . 27946 1 385 . 1 1 93 93 GLU N N 15 116.95 . . 1 . . . . . 90 GLU N . 27946 1 386 . 1 1 94 94 ASN H H 1 7.992 . . 1 . . . . . 91 ASN H . 27946 1 387 . 1 1 94 94 ASN C C 13 174.361 . . 1 . . . . . 91 ASN C . 27946 1 388 . 1 1 94 94 ASN CA C 13 52.929 . . 1 . . . . . 91 ASN CA . 27946 1 389 . 1 1 94 94 ASN CB C 13 40.194 . . 1 . . . . . 91 ASN CB . 27946 1 390 . 1 1 94 94 ASN N N 15 111.76 . . 1 . . . . . 91 ASN N . 27946 1 391 . 1 1 95 95 LYS H H 1 7.746 . . 1 . . . . . 92 LYS H . 27946 1 392 . 1 1 95 95 LYS C C 13 174.05 . . 1 . . . . . 92 LYS C . 27946 1 393 . 1 1 95 95 LYS CA C 13 56.871 . . 1 . . . . . 92 LYS CA . 27946 1 394 . 1 1 95 95 LYS CB C 13 37.305 . . 1 . . . . . 92 LYS CB . 27946 1 395 . 1 1 95 95 LYS N N 15 120.087 . . 1 . . . . . 92 LYS N . 27946 1 396 . 1 1 96 96 MET H H 1 9.296 . . 1 . . . . . 93 MET H . 27946 1 397 . 1 1 96 96 MET C C 13 181.33 . . 1 . . . . . 93 MET C . 27946 1 398 . 1 1 96 96 MET CA C 13 53.593 . . 1 . . . . . 93 MET CA . 27946 1 399 . 1 1 96 96 MET CB C 13 37.72 . . 1 . . . . . 93 MET CB . 27946 1 400 . 1 1 96 96 MET N N 15 127.275 . . 1 . . . . . 93 MET N . 27946 1 401 . 1 1 97 97 VAL H H 1 8.782 . . 1 . . . . . 94 VAL H . 27946 1 402 . 1 1 97 97 VAL CA C 13 60.432 . . 1 . . . . . 94 VAL CA . 27946 1 403 . 1 1 97 97 VAL CB C 13 35.035 . . 1 . . . . . 94 VAL CB . 27946 1 404 . 1 1 97 97 VAL N N 15 119.402 . . 1 . . . . . 94 VAL N . 27946 1 405 . 1 1 98 98 CYS H H 1 8.791 . . 1 . . . . . 95 CYS H . 27946 1 406 . 1 1 98 98 CYS C C 13 174.137 . . 1 . . . . . 95 CYS C . 27946 1 407 . 1 1 98 98 CYS CA C 13 55.767 . . 1 . . . . . 95 CYS CA . 27946 1 408 . 1 1 98 98 CYS CB C 13 27.836 . . 1 . . . . . 95 CYS CB . 27946 1 409 . 1 1 98 98 CYS N N 15 127.496 . . 1 . . . . . 95 CYS N . 27946 1 410 . 1 1 99 99 GLU H H 1 7.59 . . 1 . . . . . 96 GLU H . 27946 1 411 . 1 1 99 99 GLU C C 13 175.634 . . 1 . . . . . 96 GLU C . 27946 1 412 . 1 1 99 99 GLU CA C 13 55.368 . . 1 . . . . . 96 GLU CA . 27946 1 413 . 1 1 99 99 GLU CB C 13 31.814 . . 1 . . . . . 96 GLU CB . 27946 1 414 . 1 1 99 99 GLU N N 15 127.851 . . 1 . . . . . 96 GLU N . 27946 1 415 . 1 1 100 100 GLN H H 1 7.302 . . 1 . . . . . 97 GLN H . 27946 1 416 . 1 1 100 100 GLN C C 13 176.26 . . 1 . . . . . 97 GLN C . 27946 1 417 . 1 1 100 100 GLN CA C 13 54.804 . . 1 . . . . . 97 GLN CA . 27946 1 418 . 1 1 100 100 GLN CB C 13 30.881 . . 1 . . . . . 97 GLN CB . 27946 1 419 . 1 1 100 100 GLN N N 15 121.035 . . 1 . . . . . 97 GLN N . 27946 1 420 . 1 1 101 101 LYS H H 1 8.872 . . 1 . . . . . 98 LYS H . 27946 1 421 . 1 1 101 101 LYS C C 13 175.904 . . 1 . . . . . 98 LYS C . 27946 1 422 . 1 1 101 101 LYS CA C 13 54.78 . . 1 . . . . . 98 LYS CA . 27946 1 423 . 1 1 101 101 LYS CB C 13 35.285 . . 1 . . . . . 98 LYS CB . 27946 1 424 . 1 1 101 101 LYS N N 15 123.169 . . 1 . . . . . 98 LYS N . 27946 1 425 . 1 1 102 102 LEU H H 1 8.728 . . 1 . . . . . 99 LEU H . 27946 1 426 . 1 1 102 102 LEU C C 13 178.464 . . 1 . . . . . 99 LEU C . 27946 1 427 . 1 1 102 102 LEU CA C 13 56.131 . . 1 . . . . . 99 LEU CA . 27946 1 428 . 1 1 102 102 LEU CB C 13 42.103 . . 1 . . . . . 99 LEU CB . 27946 1 429 . 1 1 102 102 LEU N N 15 126.276 . . 1 . . . . . 99 LEU N . 27946 1 430 . 1 1 103 103 LEU H H 1 7.654 . . 1 . . . . . 100 LEU H . 27946 1 431 . 1 1 103 103 LEU CA C 13 57.115 . . 1 . . . . . 100 LEU CA . 27946 1 432 . 1 1 103 103 LEU CB C 13 42.455 . . 1 . . . . . 100 LEU CB . 27946 1 433 . 1 1 103 103 LEU N N 15 121.871 . . 1 . . . . . 100 LEU N . 27946 1 434 . 1 1 104 104 LYS H H 1 7.945 . . 1 . . . . . 101 LYS H . 27946 1 435 . 1 1 104 104 LYS C C 13 175.634 . . 1 . . . . . 101 LYS C . 27946 1 436 . 1 1 104 104 LYS CA C 13 55.711 . . 1 . . . . . 101 LYS CA . 27946 1 437 . 1 1 104 104 LYS CB C 13 35.28 . . 1 . . . . . 101 LYS CB . 27946 1 438 . 1 1 104 104 LYS N N 15 117.798 . . 1 . . . . . 101 LYS N . 27946 1 439 . 1 1 105 105 GLY H H 1 8.152 . . 1 . . . . . 102 GLY H . 27946 1 440 . 1 1 105 105 GLY C C 13 172.735 . . 1 . . . . . 102 GLY C . 27946 1 441 . 1 1 105 105 GLY CA C 13 45.038 . . 1 . . . . . 102 GLY CA . 27946 1 442 . 1 1 105 105 GLY N N 15 109.09 . . 1 . . . . . 102 GLY N . 27946 1 443 . 1 1 106 106 GLU H H 1 8.053 . . 1 . . . . . 103 GLU H . 27946 1 444 . 1 1 106 106 GLU C C 13 176.033 . . 1 . . . . . 103 GLU C . 27946 1 445 . 1 1 106 106 GLU CA C 13 55.003 . . 1 . . . . . 103 GLU CA . 27946 1 446 . 1 1 106 106 GLU CB C 13 33.011 . . 1 . . . . . 103 GLU CB . 27946 1 447 . 1 1 106 106 GLU N N 15 117.214 . . 1 . . . . . 103 GLU N . 27946 1 448 . 1 1 107 107 GLY H H 1 8.05 . . 1 . . . . . 104 GLY H . 27946 1 449 . 1 1 107 107 GLY CA C 13 45.688 . . 1 . . . . . 104 GLY CA . 27946 1 450 . 1 1 107 107 GLY N N 15 109.177 . . 1 . . . . . 104 GLY N . 27946 1 451 . 1 1 108 108 PRO C C 13 175.599 . . 1 . . . . . 105 PRO C . 27946 1 452 . 1 1 108 108 PRO CA C 13 62.847 . . 1 . . . . . 105 PRO CA . 27946 1 453 . 1 1 108 108 PRO CB C 13 32.68 . . 1 . . . . . 105 PRO CB . 27946 1 454 . 1 1 109 109 LYS H H 1 8.484 . . 1 . . . . . 106 LYS H . 27946 1 455 . 1 1 109 109 LYS C C 13 178.101 . . 1 . . . . . 106 LYS C . 27946 1 456 . 1 1 109 109 LYS CA C 13 56.707 . . 1 . . . . . 106 LYS CA . 27946 1 457 . 1 1 109 109 LYS CB C 13 32.83 . . 1 . . . . . 106 LYS CB . 27946 1 458 . 1 1 109 109 LYS N N 15 123.792 . . 1 . . . . . 106 LYS N . 27946 1 459 . 1 1 110 110 THR H H 1 8.711 . . 1 . . . . . 107 THR H . 27946 1 460 . 1 1 110 110 THR C C 13 173.893 . . 1 . . . . . 107 THR C . 27946 1 461 . 1 1 110 110 THR CA C 13 60.263 . . 1 . . . . . 107 THR CA . 27946 1 462 . 1 1 110 110 THR CB C 13 72.638 . . 1 . . . . . 107 THR CB . 27946 1 463 . 1 1 110 110 THR N N 15 119.027 . . 1 . . . . . 107 THR N . 27946 1 464 . 1 1 111 111 SER H H 1 7.702 . . 1 . . . . . 108 SER H . 27946 1 465 . 1 1 111 111 SER C C 13 174.127 . . 1 . . . . . 108 SER C . 27946 1 466 . 1 1 111 111 SER CA C 13 57.397 . . 1 . . . . . 108 SER CA . 27946 1 467 . 1 1 111 111 SER CB C 13 67.117 . . 1 . . . . . 108 SER CB . 27946 1 468 . 1 1 111 111 SER N N 15 112.513 . . 1 . . . . . 108 SER N . 27946 1 469 . 1 1 112 112 TRP H H 1 8.162 . . 1 . . . . . 109 TRP H . 27946 1 470 . 1 1 112 112 TRP C C 13 174.84 . . 1 . . . . . 109 TRP C . 27946 1 471 . 1 1 112 112 TRP CA C 13 56.343 . . 1 . . . . . 109 TRP CA . 27946 1 472 . 1 1 112 112 TRP CB C 13 33.256 . . 1 . . . . . 109 TRP CB . 27946 1 473 . 1 1 112 112 TRP N N 15 116.567 . . 1 . . . . . 109 TRP N . 27946 1 474 . 1 1 113 113 THR H H 1 9.477 . . 1 . . . . . 110 THR H . 27946 1 475 . 1 1 113 113 THR C C 13 174.621 . . 1 . . . . . 110 THR C . 27946 1 476 . 1 1 113 113 THR CA C 13 61.112 . . 1 . . . . . 110 THR CA . 27946 1 477 . 1 1 113 113 THR CB C 13 72.551 . . 1 . . . . . 110 THR CB . 27946 1 478 . 1 1 113 113 THR N N 15 111.27 . . 1 . . . . . 110 THR N . 27946 1 479 . 1 1 114 114 ARG H H 1 8.722 . . 1 . . . . . 111 ARG H . 27946 1 480 . 1 1 114 114 ARG C C 13 173.962 . . 1 . . . . . 111 ARG C . 27946 1 481 . 1 1 114 114 ARG CA C 13 56.209 . . 1 . . . . . 111 ARG CA . 27946 1 482 . 1 1 114 114 ARG CB C 13 36.18 . . 1 . . . . . 111 ARG CB . 27946 1 483 . 1 1 114 114 ARG N N 15 120.348 . . 1 . . . . . 111 ARG N . 27946 1 484 . 1 1 115 115 GLU H H 1 8.823 . . 1 . . . . . 112 GLU H . 27946 1 485 . 1 1 115 115 GLU C C 13 173.495 . . 1 . . . . . 112 GLU C . 27946 1 486 . 1 1 115 115 GLU CA C 13 54.053 . . 1 . . . . . 112 GLU CA . 27946 1 487 . 1 1 115 115 GLU N N 15 123.546 . . 1 . . . . . 112 GLU N . 27946 1 488 . 1 1 116 116 LEU H H 1 8.124 . . 1 . . . . . 113 LEU H . 27946 1 489 . 1 1 116 116 LEU C C 13 181.644 . . 1 . . . . . 113 LEU C . 27946 1 490 . 1 1 116 116 LEU CA C 13 52.911 . . 1 . . . . . 113 LEU CA . 27946 1 491 . 1 1 116 116 LEU CB C 13 44.052 . . 1 . . . . . 113 LEU CB . 27946 1 492 . 1 1 116 116 LEU N N 15 126.863 . . 1 . . . . . 113 LEU N . 27946 1 493 . 1 1 117 117 THR H H 1 9.323 . . 1 . . . . . 114 THR H . 27946 1 494 . 1 1 117 117 THR CA C 13 60.753 . . 1 . . . . . 114 THR CA . 27946 1 495 . 1 1 117 117 THR CB C 13 71.963 . . 1 . . . . . 114 THR CB . 27946 1 496 . 1 1 117 117 THR N N 15 117.515 . . 1 . . . . . 114 THR N . 27946 1 497 . 1 1 118 118 ASN H H 1 8.351 . . 1 . . . . . 115 ASN H . 27946 1 498 . 1 1 118 118 ASN N N 15 118.908 . . 1 . . . . . 115 ASN N . 27946 1 499 . 1 1 119 119 ASP H H 1 7.643 . . 1 . . . . . 116 ASP H . 27946 1 500 . 1 1 119 119 ASP C C 13 176.336 . . 1 . . . . . 116 ASP C . 27946 1 501 . 1 1 119 119 ASP CA C 13 54.433 . . 1 . . . . . 116 ASP CA . 27946 1 502 . 1 1 119 119 ASP CB C 13 41.237 . . 1 . . . . . 116 ASP CB . 27946 1 503 . 1 1 119 119 ASP N N 15 115.876 . . 1 . . . . . 116 ASP N . 27946 1 504 . 1 1 120 120 GLY H H 1 7.892 . . 1 . . . . . 117 GLY H . 27946 1 505 . 1 1 120 120 GLY C C 13 174.599 . . 1 . . . . . 117 GLY C . 27946 1 506 . 1 1 120 120 GLY CA C 13 46.274 . . 1 . . . . . 117 GLY CA . 27946 1 507 . 1 1 120 120 GLY N N 15 108.014 . . 1 . . . . . 117 GLY N . 27946 1 508 . 1 1 121 121 GLU H H 1 7.339 . . 1 . . . . . 118 GLU H . 27946 1 509 . 1 1 121 121 GLU C C 13 174.359 . . 1 . . . . . 118 GLU C . 27946 1 510 . 1 1 121 121 GLU CA C 13 55.684 . . 1 . . . . . 118 GLU CA . 27946 1 511 . 1 1 121 121 GLU CB C 13 30.991 . . 1 . . . . . 118 GLU CB . 27946 1 512 . 1 1 121 121 GLU N N 15 117.677 . . 1 . . . . . 118 GLU N . 27946 1 513 . 1 1 122 122 LEU H H 1 8.815 . . 1 . . . . . 119 LEU H . 27946 1 514 . 1 1 122 122 LEU C C 13 176.255 . . 1 . . . . . 119 LEU C . 27946 1 515 . 1 1 122 122 LEU CA C 13 53.642 . . 1 . . . . . 119 LEU CA . 27946 1 516 . 1 1 122 122 LEU N N 15 124.855 . . 1 . . . . . 119 LEU N . 27946 1 517 . 1 1 123 123 ILE H H 1 9.386 . . 1 . . . . . 120 ILE H . 27946 1 518 . 1 1 123 123 ILE CA C 13 60.926 . . 1 . . . . . 120 ILE CA . 27946 1 519 . 1 1 123 123 ILE CB C 13 43.807 . . 1 . . . . . 120 ILE CB . 27946 1 520 . 1 1 123 123 ILE N N 15 125.418 . . 1 . . . . . 120 ILE N . 27946 1 521 . 1 1 124 124 LEU H H 1 9.873 . . 1 . . . . . 121 LEU H . 27946 1 522 . 1 1 124 124 LEU CA C 13 53.418 . . 1 . . . . . 121 LEU CA . 27946 1 523 . 1 1 124 124 LEU N N 15 135.654 . . 1 . . . . . 121 LEU N . 27946 1 524 . 1 1 125 125 THR H H 1 9.062 . . 1 . . . . . 122 THR H . 27946 1 525 . 1 1 125 125 THR CA C 13 60.397 . . 1 . . . . . 122 THR CA . 27946 1 526 . 1 1 125 125 THR CB C 13 71.35 . . 1 . . . . . 122 THR CB . 27946 1 527 . 1 1 125 125 THR N N 15 119.616 . . 1 . . . . . 122 THR N . 27946 1 528 . 1 1 126 126 MET H H 1 9.193 . . 1 . . . . . 123 MET H . 27946 1 529 . 1 1 126 126 MET CA C 13 55.317 . . 1 . . . . . 123 MET CA . 27946 1 530 . 1 1 126 126 MET N N 15 121.593 . . 1 . . . . . 123 MET N . 27946 1 531 . 1 1 127 127 THR H H 1 8.184 . . 1 . . . . . 124 THR H . 27946 1 532 . 1 1 127 127 THR C C 13 175.201 . . 1 . . . . . 124 THR C . 27946 1 533 . 1 1 127 127 THR CA C 13 60.881 . . 1 . . . . . 124 THR CA . 27946 1 534 . 1 1 127 127 THR CB C 13 71.399 . . 1 . . . . . 124 THR CB . 27946 1 535 . 1 1 127 127 THR N N 15 115.885 . . 1 . . . . . 124 THR N . 27946 1 536 . 1 1 128 128 ALA H H 1 8.3 . . 1 . . . . . 125 ALA H . 27946 1 537 . 1 1 128 128 ALA C C 13 175.647 . . 1 . . . . . 125 ALA C . 27946 1 538 . 1 1 128 128 ALA CA C 13 51.65 . . 1 . . . . . 125 ALA CA . 27946 1 539 . 1 1 128 128 ALA CB C 13 21.478 . . 1 . . . . . 125 ALA CB . 27946 1 540 . 1 1 128 128 ALA N N 15 125.651 . . 1 . . . . . 125 ALA N . 27946 1 541 . 1 1 129 129 ASP H H 1 9.173 . . 1 . . . . . 126 ASP H . 27946 1 542 . 1 1 129 129 ASP C C 13 175.663 . . 1 . . . . . 126 ASP C . 27946 1 543 . 1 1 129 129 ASP CA C 13 57.436 . . 1 . . . . . 126 ASP CA . 27946 1 544 . 1 1 129 129 ASP CB C 13 39.697 . . 1 . . . . . 126 ASP CB . 27946 1 545 . 1 1 129 129 ASP N N 15 122.575 . . 1 . . . . . 126 ASP N . 27946 1 546 . 1 1 130 130 ASP H H 1 8.396 . . 1 . . . . . 127 ASP H . 27946 1 547 . 1 1 130 130 ASP CA C 13 54.921 . . 1 . . . . . 127 ASP CA . 27946 1 548 . 1 1 130 130 ASP CB C 13 40.985 . . 1 . . . . . 127 ASP CB . 27946 1 549 . 1 1 130 130 ASP N N 15 121.44 . . 1 . . . . . 127 ASP N . 27946 1 550 . 1 1 131 131 VAL H H 1 8.323 . . 1 . . . . . 128 VAL H . 27946 1 551 . 1 1 131 131 VAL C C 13 174.231 . . 1 . . . . . 128 VAL C . 27946 1 552 . 1 1 131 131 VAL CA C 13 63.748 . . 1 . . . . . 128 VAL CA . 27946 1 553 . 1 1 131 131 VAL CB C 13 33.106 . . 1 . . . . . 128 VAL CB . 27946 1 554 . 1 1 131 131 VAL N N 15 123.578 . . 1 . . . . . 128 VAL N . 27946 1 555 . 1 1 132 132 VAL H H 1 8.315 . . 1 . . . . . 129 VAL H . 27946 1 556 . 1 1 132 132 VAL C C 13 175.893 . . 1 . . . . . 129 VAL C . 27946 1 557 . 1 1 132 132 VAL CA C 13 61.594 . . 1 . . . . . 129 VAL CA . 27946 1 558 . 1 1 132 132 VAL CB C 13 34.365 . . 1 . . . . . 129 VAL CB . 27946 1 559 . 1 1 132 132 VAL N N 15 125.946 . . 1 . . . . . 129 VAL N . 27946 1 560 . 1 1 133 133 CYS H H 1 9.478 . . 1 . . . . . 130 CYS H . 27946 1 561 . 1 1 133 133 CYS C C 13 173.884 . . 1 . . . . . 130 CYS C . 27946 1 562 . 1 1 133 133 CYS CA C 13 56.237 . . 1 . . . . . 130 CYS CA . 27946 1 563 . 1 1 133 133 CYS CB C 13 30.109 . . 1 . . . . . 130 CYS CB . 27946 1 564 . 1 1 133 133 CYS N N 15 129.965 . . 1 . . . . . 130 CYS N . 27946 1 565 . 1 1 134 134 THR H H 1 7.932 . . 1 . . . . . 131 THR H . 27946 1 566 . 1 1 134 134 THR C C 13 172.542 . . 1 . . . . . 131 THR C . 27946 1 567 . 1 1 134 134 THR CA C 13 62.664 . . 1 . . . . . 131 THR CA . 27946 1 568 . 1 1 134 134 THR N N 15 125.179 . . 1 . . . . . 131 THR N . 27946 1 569 . 1 1 135 135 ARG H H 1 9.755 . . 1 . . . . . 132 ARG H . 27946 1 570 . 1 1 135 135 ARG CA C 13 54.686 . . 1 . . . . . 132 ARG CA . 27946 1 571 . 1 1 135 135 ARG N N 15 128.906 . . 1 . . . . . 132 ARG N . 27946 1 572 . 1 1 136 136 VAL H H 1 8.457 . . 1 . . . . . 133 VAL H . 27946 1 573 . 1 1 136 136 VAL CA C 13 61.949 . . 1 . . . . . 133 VAL CA . 27946 1 574 . 1 1 136 136 VAL CB C 13 34.488 . . 1 . . . . . 133 VAL CB . 27946 1 575 . 1 1 136 136 VAL N N 15 122.841 . . 1 . . . . . 133 VAL N . 27946 1 576 . 1 1 137 137 TYR H H 1 9.702 . . 1 . . . . . 134 TYR H . 27946 1 577 . 1 1 137 137 TYR C C 13 173.519 . . 1 . . . . . 134 TYR C . 27946 1 578 . 1 1 137 137 TYR CA C 13 56.553 . . 1 . . . . . 134 TYR CA . 27946 1 579 . 1 1 137 137 TYR CB C 13 43.194 . . 1 . . . . . 134 TYR CB . 27946 1 580 . 1 1 137 137 TYR N N 15 127.075 . . 1 . . . . . 134 TYR N . 27946 1 581 . 1 1 138 138 VAL H H 1 9.419 . . 1 . . . . . 135 VAL H . 27946 1 582 . 1 1 138 138 VAL C C 13 173.997 . . 1 . . . . . 135 VAL C . 27946 1 583 . 1 1 138 138 VAL CA C 13 59.882 . . 1 . . . . . 135 VAL CA . 27946 1 584 . 1 1 138 138 VAL CB C 13 36.353 . . 1 . . . . . 135 VAL CB . 27946 1 585 . 1 1 138 138 VAL N N 15 112.454 . . 1 . . . . . 135 VAL N . 27946 1 586 . 1 1 139 139 ARG H H 1 8.462 . . 1 . . . . . 136 ARG H . 27946 1 587 . 1 1 139 139 ARG C C 13 177.517 . . 1 . . . . . 136 ARG C . 27946 1 588 . 1 1 139 139 ARG CA C 13 57.537 . . 1 . . . . . 136 ARG CA . 27946 1 589 . 1 1 139 139 ARG CB C 13 30.434 . . 1 . . . . . 136 ARG CB . 27946 1 590 . 1 1 139 139 ARG N N 15 123.505 . . 1 . . . . . 136 ARG N . 27946 1 591 . 1 1 140 140 GLU H H 1 8.005 . . 1 . . . . . 137 GLU H . 27946 1 592 . 1 1 140 140 GLU C C 13 181.651 . . 1 . . . . . 137 GLU C . 27946 1 593 . 1 1 140 140 GLU CA C 13 58.847 . . 1 . . . . . 137 GLU CA . 27946 1 594 . 1 1 140 140 GLU CB C 13 31.651 . . 1 . . . . . 137 GLU CB . 27946 1 595 . 1 1 140 140 GLU N N 15 126.836 . . 1 . . . . . 137 GLU N . 27946 1 stop_ save_