data_26338 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 26338 _Entry.Title ; Backbone assignments of human CaBP2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-10-03 _Entry.Accession_date 2023-10-26 _Entry.Last_release_date 2023-10-26 _Entry.Original_release_date 2023-10-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 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 Erik Walinda . . . . 26338 2 Ryo Motosugi . . . . 26338 3 Taehee Kim . . . . 26338 4 Daichi Morimoto . . . . 26338 5 Eri Sakata . . . . 26338 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26338 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 426 26338 '15N chemical shifts' 141 26338 '1H chemical shifts' 150 26338 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 . . 2026-08-26 . original BMRB . 26338 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 26338 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Molecular basis for a Ca2+ binding hierarchy in the EF-hand motifs of CaBP2 ; _Citation.Status 'in press' _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Erik Walinda . . . . 26338 1 2 Ryo Motosugi . . . . 26338 1 3 Taehee Kim . . . . 26338 1 4 Daichi Morimoto . . . . 26338 1 5 Eri Sakata . . . . 26338 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 26338 _Assembly.ID 1 _Assembly.Name 'CaBP2 residues 70-220 (monomer)' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 CaBP2 1 $entity_1 . . yes native yes no . . . 26338 1 2 Ca2+ 2 $entity_CA . . no native yes no . . . 26338 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 26338 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Calcium-binding protein 2' _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 ; GSHMQLDRELRPEEIEELQV AFQEFDRDRDGYIGCRELGA CMRTLGYMPTEMELIEISQQ ISGGKVDFEDFVELMGPKLL AETADMIGVRELRDAFREFD TNGDGRISVGELRAALKALL GERLSQREVDEILQDVDLNG DGLVDFEEFVRMMSR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; The first four residues (Gly-Ser-His-Met) are plasmid-derived and are not part of human CaBP2 protein. The sequence QLDRELRPEEIEELQVAFQEFDRDRDGYIGCRELGACMRTLGYMPTEMELIEISQQISGGKVDFEDFVELMGPKLLAETADMIGVRELRDAFREFDTNGDGRISVGELRAALKALLGERLSQREVDEILQDVDLNGDGLVDFEEFVRMMSR corresponds to CaBP2 residues 70-220. See https://web.expasy.org/cgi-bin/protparam/protparam1?Q9NPB3@noft@ for details. ; _Entity.Ambiguous_conformational_states yes _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 . _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_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 . GLY . 26338 1 2 . SER . 26338 1 3 3 HIS . 26338 1 4 4 MET . 26338 1 5 5 GLN . 26338 1 6 6 LEU . 26338 1 7 7 ASP . 26338 1 8 8 ARG . 26338 1 9 9 GLU . 26338 1 10 10 LEU . 26338 1 11 11 ARG . 26338 1 12 12 PRO . 26338 1 13 13 GLU . 26338 1 14 14 GLU . 26338 1 15 15 ILE . 26338 1 16 16 GLU . 26338 1 17 17 GLU . 26338 1 18 18 LEU . 26338 1 19 19 GLN . 26338 1 20 20 VAL . 26338 1 21 21 ALA . 26338 1 22 22 PHE . 26338 1 23 23 GLN . 26338 1 24 24 GLU . 26338 1 25 25 PHE . 26338 1 26 26 ASP . 26338 1 27 27 ARG . 26338 1 28 28 ASP . 26338 1 29 29 ARG . 26338 1 30 30 ASP . 26338 1 31 31 GLY . 26338 1 32 32 TYR . 26338 1 33 33 ILE . 26338 1 34 34 GLY . 26338 1 35 35 CYS . 26338 1 36 36 ARG . 26338 1 37 37 GLU . 26338 1 38 38 LEU . 26338 1 39 39 GLY . 26338 1 40 40 ALA . 26338 1 41 41 CYS . 26338 1 42 42 MET . 26338 1 43 43 ARG . 26338 1 44 44 THR . 26338 1 45 45 LEU . 26338 1 46 46 GLY . 26338 1 47 47 TYR . 26338 1 48 48 MET . 26338 1 49 49 PRO . 26338 1 50 50 THR . 26338 1 51 51 GLU . 26338 1 52 52 MET . 26338 1 53 53 GLU . 26338 1 54 54 LEU . 26338 1 55 55 ILE . 26338 1 56 56 GLU . 26338 1 57 57 ILE . 26338 1 58 58 SER . 26338 1 59 59 GLN . 26338 1 60 60 GLN . 26338 1 61 61 ILE . 26338 1 62 62 SER . 26338 1 63 63 GLY . 26338 1 64 64 GLY . 26338 1 65 65 LYS . 26338 1 66 66 VAL . 26338 1 67 67 ASP . 26338 1 68 68 PHE . 26338 1 69 69 GLU . 26338 1 70 70 ASP . 26338 1 71 71 PHE . 26338 1 72 72 VAL . 26338 1 73 73 GLU . 26338 1 74 74 LEU . 26338 1 75 75 MET . 26338 1 76 76 GLY . 26338 1 77 77 PRO . 26338 1 78 78 LYS . 26338 1 79 79 LEU . 26338 1 80 80 LEU . 26338 1 81 81 ALA . 26338 1 82 82 GLU . 26338 1 83 83 THR . 26338 1 84 84 ALA . 26338 1 85 85 ASP . 26338 1 86 86 MET . 26338 1 87 87 ILE . 26338 1 88 88 GLY . 26338 1 89 89 VAL . 26338 1 90 90 ARG . 26338 1 91 91 GLU . 26338 1 92 92 LEU . 26338 1 93 93 ARG . 26338 1 94 94 ASP . 26338 1 95 95 ALA . 26338 1 96 96 PHE . 26338 1 97 97 ARG . 26338 1 98 98 GLU . 26338 1 99 99 PHE . 26338 1 100 100 ASP . 26338 1 101 101 THR . 26338 1 102 102 ASN . 26338 1 103 103 GLY . 26338 1 104 104 ASP . 26338 1 105 105 GLY . 26338 1 106 106 ARG . 26338 1 107 107 ILE . 26338 1 108 108 SER . 26338 1 109 109 VAL . 26338 1 110 110 GLY . 26338 1 111 111 GLU . 26338 1 112 112 LEU . 26338 1 113 113 ARG . 26338 1 114 114 ALA . 26338 1 115 115 ALA . 26338 1 116 116 LEU . 26338 1 117 117 LYS . 26338 1 118 118 ALA . 26338 1 119 119 LEU . 26338 1 120 120 LEU . 26338 1 121 121 GLY . 26338 1 122 122 GLU . 26338 1 123 123 ARG . 26338 1 124 124 LEU . 26338 1 125 125 SER . 26338 1 126 126 GLN . 26338 1 127 127 ARG . 26338 1 128 128 GLU . 26338 1 129 129 VAL . 26338 1 130 130 ASP . 26338 1 131 131 GLU . 26338 1 132 132 ILE . 26338 1 133 133 LEU . 26338 1 134 134 GLN . 26338 1 135 135 ASP . 26338 1 136 136 VAL . 26338 1 137 137 ASP . 26338 1 138 138 LEU . 26338 1 139 139 ASN . 26338 1 140 140 GLY . 26338 1 141 141 ASP . 26338 1 142 142 GLY . 26338 1 143 143 LEU . 26338 1 144 144 VAL . 26338 1 145 145 ASP . 26338 1 146 146 PHE . 26338 1 147 147 GLU . 26338 1 148 148 GLU . 26338 1 149 149 PHE . 26338 1 150 150 VAL . 26338 1 151 151 ARG . 26338 1 152 152 MET . 26338 1 153 153 MET . 26338 1 154 154 SER . 26338 1 155 155 ARG . 26338 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 26338 1 . SER 2 2 26338 1 . HIS 3 3 26338 1 . MET 4 4 26338 1 . GLN 5 5 26338 1 . LEU 6 6 26338 1 . ASP 7 7 26338 1 . ARG 8 8 26338 1 . GLU 9 9 26338 1 . LEU 10 10 26338 1 . ARG 11 11 26338 1 . PRO 12 12 26338 1 . GLU 13 13 26338 1 . GLU 14 14 26338 1 . ILE 15 15 26338 1 . GLU 16 16 26338 1 . GLU 17 17 26338 1 . LEU 18 18 26338 1 . GLN 19 19 26338 1 . VAL 20 20 26338 1 . ALA 21 21 26338 1 . PHE 22 22 26338 1 . GLN 23 23 26338 1 . GLU 24 24 26338 1 . PHE 25 25 26338 1 . ASP 26 26 26338 1 . ARG 27 27 26338 1 . ASP 28 28 26338 1 . ARG 29 29 26338 1 . ASP 30 30 26338 1 . GLY 31 31 26338 1 . TYR 32 32 26338 1 . ILE 33 33 26338 1 . GLY 34 34 26338 1 . CYS 35 35 26338 1 . ARG 36 36 26338 1 . GLU 37 37 26338 1 . LEU 38 38 26338 1 . GLY 39 39 26338 1 . ALA 40 40 26338 1 . CYS 41 41 26338 1 . MET 42 42 26338 1 . ARG 43 43 26338 1 . THR 44 44 26338 1 . LEU 45 45 26338 1 . GLY 46 46 26338 1 . TYR 47 47 26338 1 . MET 48 48 26338 1 . PRO 49 49 26338 1 . THR 50 50 26338 1 . GLU 51 51 26338 1 . MET 52 52 26338 1 . GLU 53 53 26338 1 . LEU 54 54 26338 1 . ILE 55 55 26338 1 . GLU 56 56 26338 1 . ILE 57 57 26338 1 . SER 58 58 26338 1 . GLN 59 59 26338 1 . GLN 60 60 26338 1 . ILE 61 61 26338 1 . SER 62 62 26338 1 . GLY 63 63 26338 1 . GLY 64 64 26338 1 . LYS 65 65 26338 1 . VAL 66 66 26338 1 . ASP 67 67 26338 1 . PHE 68 68 26338 1 . GLU 69 69 26338 1 . ASP 70 70 26338 1 . PHE 71 71 26338 1 . VAL 72 72 26338 1 . GLU 73 73 26338 1 . LEU 74 74 26338 1 . MET 75 75 26338 1 . GLY 76 76 26338 1 . PRO 77 77 26338 1 . LYS 78 78 26338 1 . LEU 79 79 26338 1 . LEU 80 80 26338 1 . ALA 81 81 26338 1 . GLU 82 82 26338 1 . THR 83 83 26338 1 . ALA 84 84 26338 1 . ASP 85 85 26338 1 . MET 86 86 26338 1 . ILE 87 87 26338 1 . GLY 88 88 26338 1 . VAL 89 89 26338 1 . ARG 90 90 26338 1 . GLU 91 91 26338 1 . LEU 92 92 26338 1 . ARG 93 93 26338 1 . ASP 94 94 26338 1 . ALA 95 95 26338 1 . PHE 96 96 26338 1 . ARG 97 97 26338 1 . GLU 98 98 26338 1 . PHE 99 99 26338 1 . ASP 100 100 26338 1 . THR 101 101 26338 1 . ASN 102 102 26338 1 . GLY 103 103 26338 1 . ASP 104 104 26338 1 . GLY 105 105 26338 1 . ARG 106 106 26338 1 . ILE 107 107 26338 1 . SER 108 108 26338 1 . VAL 109 109 26338 1 . GLY 110 110 26338 1 . GLU 111 111 26338 1 . LEU 112 112 26338 1 . ARG 113 113 26338 1 . ALA 114 114 26338 1 . ALA 115 115 26338 1 . LEU 116 116 26338 1 . LYS 117 117 26338 1 . ALA 118 118 26338 1 . LEU 119 119 26338 1 . LEU 120 120 26338 1 . GLY 121 121 26338 1 . GLU 122 122 26338 1 . ARG 123 123 26338 1 . LEU 124 124 26338 1 . SER 125 125 26338 1 . GLN 126 126 26338 1 . ARG 127 127 26338 1 . GLU 128 128 26338 1 . VAL 129 129 26338 1 . ASP 130 130 26338 1 . GLU 131 131 26338 1 . ILE 132 132 26338 1 . LEU 133 133 26338 1 . GLN 134 134 26338 1 . ASP 135 135 26338 1 . VAL 136 136 26338 1 . ASP 137 137 26338 1 . LEU 138 138 26338 1 . ASN 139 139 26338 1 . GLY 140 140 26338 1 . ASP 141 141 26338 1 . GLY 142 142 26338 1 . LEU 143 143 26338 1 . VAL 144 144 26338 1 . ASP 145 145 26338 1 . PHE 146 146 26338 1 . GLU 147 147 26338 1 . GLU 148 148 26338 1 . PHE 149 149 26338 1 . VAL 150 150 26338 1 . ARG 151 151 26338 1 . MET 152 152 26338 1 . MET 153 153 26338 1 . SER 154 154 26338 1 . ARG 155 155 26338 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 26338 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name 'CALCIUM ION' _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 CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _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 'CALCIUM ION' BMRB 26338 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 26338 2 CA 'Three letter code' 26338 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 CA $chem_comp_CA 26338 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 26338 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26338 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 26338 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 Escherichia coli 'BL21 (DE3)' . . plasmid . . pET28 . . . 26338 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 26338 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag no _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 ; Ligand: Ca2+ ion 3 Ca2+ ions are bound to one molecule of CaBP2 protein under our experimental conditions ; _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 26338 CA InChI=1S/Ca/q+2 InChI InChI 1.03 26338 CA [Ca++] SMILES CACTVS 3.341 26338 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 26338 CA [Ca+2] SMILES ACDLabs 10.04 26338 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 26338 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26338 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 26338 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26338 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 CA . CA . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 26338 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26338 _Sample.ID 1 _Sample.Name 'CaBP2 (70-220)' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '96% H2O/4% 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 'Calcium-binding protein 2' '[U-13C; U-15N]' 1 $assembly_1 1 $entity_1 . protein 0.6 . . mM . . . . 26338 1 2 TCEP 'natural abundance' . . . . . 'reducing agent' 1 . . mM . . . . 26338 1 3 'sodium chloride' 'natural abundance' . . . . . salt 150 . . mM . . . . 26338 1 4 'calcium chloride' 'natural abundance' 1 $assembly_1 2 $entity_CA . salt 15 . . mM . . . . 26338 1 5 HEPES 'natural abundance' . . . . . buffer 25 . . mM . . . . 26338 1 6 DSS 'natural abundance' . . . . . 'internal reference' 0.2 . . mM . . . . 26338 1 7 H2O 'natural abundance' . . . . . solvent 96 . . % . . . . 26338 1 8 D2O [U-2H] . . . . . solvent 4 . . % . . . . 26338 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 26338 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'NMR measurement conditions for triple resonance assignment of CaBP2 (70-220)' _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 'ionic strength' 0.1875 . M 26338 1 pH 7.5 . pH 26338 1 pressure 1 . atm 26338 1 temperature 298 . K 26338 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 26338 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'Low pH conditions for triple resonance assignment of CaBP2 (70-220)' _Sample_condition_list.Details ; An additional dataset was obtained at pH 6.2 to obtain additional assignments for amide cross peaks not/too-weakly observed at pH 7.5. ; 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' 0.1875 . M 26338 2 pH 6.2 . pH 26338 2 pressure 1 . atm 26338 2 temperature 298 . K 26338 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 26338 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 26338 1 'data analysis' . 26338 1 'peak picking' . 26338 1 refinement . 26338 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 26338 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID Acquisition . 26338 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 26338 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version 3 _Software.DOI . _Software.Details 'Using FLYA algorithm to generate initial automated assignments that were then manually validated in CcpNMR' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 26338 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 26338 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 26338 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 26338 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 26338 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26338 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26338 1 3 '2D 1H-13C HSQC aliphatic' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26338 1 4 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26338 1 5 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26338 1 6 '3D HNCACO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26338 1 7 '3D HNCACO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26338 1 8 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26338 1 9 '3D HNCOCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26338 1 10 '3D CBCACONH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26338 1 11 '3D CBCACONH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26338 1 12 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26338 1 13 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26338 1 14 '3D HBHA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26338 1 15 '3D HBHANH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26338 1 16 '3D H(CCO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26338 1 17 '3D C(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26338 1 18 '3D 15N-separated NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26338 1 19 '3D 13C-separated NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26338 1 20 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26338 1 21 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26338 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 26338 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'DSS as internal standard' _Chem_shift_reference.Details ; Internal standard was used. The DSS proton was observed at -0.076ppm if the 1H spectral center was set to 4.7 ppm. Accordingly, a correction was applied directly in 1H and 13C and 15N were referenced indirectly. This was done at the stage of nmrpipe processing (fid.com). ; 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 internal indirect 0.251449530 . . . . . 26338 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 26338 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 26338 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 26338 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone assignments of human CaBP2' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 ; Format conversion from XEASY using StarCH did not work due to a server error on the Starch page. Instead, the assigned chemical shifts as a XEASY file have been uploaded. We apologize for the inconvenience. ; _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' . . . 26338 1 2 '2D 1H-15N HSQC' . . . 26338 1 3 '2D 1H-13C HSQC aliphatic' . . . 26338 1 4 '3D HNCO' . . . 26338 1 5 '3D HNCO' . . . 26338 1 6 '3D HNCACO' . . . 26338 1 7 '3D HNCACO' . . . 26338 1 8 '3D HNCA' . . . 26338 1 9 '3D HNCOCA' . . . 26338 1 10 '3D CBCACONH' . . . 26338 1 11 '3D CBCACONH' . . . 26338 1 12 '3D HNCACB' . . . 26338 1 13 '3D HNCACB' . . . 26338 1 14 '3D HBHA(CO)NH' . . . 26338 1 15 '3D HBHANH' . . . 26338 1 16 '3D H(CCO)NH' . . . 26338 1 17 '3D C(CO)NH' . . . 26338 1 18 '3D 15N-separated NOESY' . . . 26338 1 19 '3D 13C-separated NOESY' . . . 26338 1 20 '1D 1H' . . . 26338 1 21 '1D 1H' . . . 26338 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 26338 1 3 $software_3 . . 26338 1 4 $software_4 . . 26338 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 HIS C C 13 176.985 0 . 1 . . . . . 3 HIS C . 26338 1 2 . 1 . 1 3 3 HIS CB C 13 31.852 0.06 . 1 . . . . . 3 HIS CB . 26338 1 3 . 1 . 1 4 4 MET H H 1 8.323 0.001 . 1 . . . . . 4 MET H . 26338 1 4 . 1 . 1 4 4 MET C C 13 175.483 0.004 . 1 . . . . . 4 MET C . 26338 1 5 . 1 . 1 4 4 MET CA C 13 54.954 0.044 . 1 . . . . . 4 MET CA . 26338 1 6 . 1 . 1 4 4 MET CB C 13 33.005 0.061 . 1 . . . . . 4 MET CB . 26338 1 7 . 1 . 1 4 4 MET N N 15 120.421 0.02 . 1 . . . . . 4 MET N . 26338 1 8 . 1 . 1 5 5 GLN H H 1 8.376 0.015 . 1 . . . . . 5 GLN H . 26338 1 9 . 1 . 1 5 5 GLN C C 13 175.582 0.022 . 1 . . . . . 5 GLN C . 26338 1 10 . 1 . 1 5 5 GLN CA C 13 55.594 0.044 . 1 . . . . . 5 GLN CA . 26338 1 11 . 1 . 1 5 5 GLN CB C 13 29.582 0.051 . 1 . . . . . 5 GLN CB . 26338 1 12 . 1 . 1 5 5 GLN N N 15 121.48 0.14 . 1 . . . . . 5 GLN N . 26338 1 13 . 1 . 1 6 6 LEU H H 1 8.335 0.001 . 1 . . . . . 6 LEU H . 26338 1 14 . 1 . 1 6 6 LEU C C 13 177.1 0.007 . 1 . . . . . 6 LEU C . 26338 1 15 . 1 . 1 6 6 LEU CA C 13 55.05 0.114 . 1 . . . . . 6 LEU CA . 26338 1 16 . 1 . 1 6 6 LEU CB C 13 42.59 0.019 . 1 . . . . . 6 LEU CB . 26338 1 17 . 1 . 1 6 6 LEU N N 15 123.701 0.053 . 1 . . . . . 6 LEU N . 26338 1 18 . 1 . 1 7 7 ASP H H 1 8.407 0.007 . 1 . . . . . 7 ASP H . 26338 1 19 . 1 . 1 7 7 ASP C C 13 175.555 0.006 . 1 . . . . . 7 ASP C . 26338 1 20 . 1 . 1 7 7 ASP CA C 13 54.651 0.024 . 1 . . . . . 7 ASP CA . 26338 1 21 . 1 . 1 7 7 ASP CB C 13 41.125 0.038 . 1 . . . . . 7 ASP CB . 26338 1 22 . 1 . 1 7 7 ASP N N 15 121.109 0.048 . 1 . . . . . 7 ASP N . 26338 1 23 . 1 . 1 8 8 ARG H H 1 7.674 0.001 . 1 . . . . . 8 ARG H . 26338 1 24 . 1 . 1 8 8 ARG C C 13 174.473 0.003 . 1 . . . . . 8 ARG C . 26338 1 25 . 1 . 1 8 8 ARG CA C 13 55.004 0.056 . 1 . . . . . 8 ARG CA . 26338 1 26 . 1 . 1 8 8 ARG CB C 13 31.376 0.055 . 1 . . . . . 8 ARG CB . 26338 1 27 . 1 . 1 8 8 ARG N N 15 117.162 0.021 . 1 . . . . . 8 ARG N . 26338 1 28 . 1 . 1 9 9 GLU H H 1 8.186 0.002 . 1 . . . . . 9 GLU H . 26338 1 29 . 1 . 1 9 9 GLU C C 13 177.451 0.035 . 1 . . . . . 9 GLU C . 26338 1 30 . 1 . 1 9 9 GLU CA C 13 55.349 0.027 . 1 . . . . . 9 GLU CA . 26338 1 31 . 1 . 1 9 9 GLU CB C 13 31.054 0.084 . 1 . . . . . 9 GLU CB . 26338 1 32 . 1 . 1 9 9 GLU N N 15 118.973 0.069 . 1 . . . . . 9 GLU N . 26338 1 33 . 1 . 1 10 10 LEU H H 1 8.588 0.001 . 1 . . . . . 10 LEU H . 26338 1 34 . 1 . 1 10 10 LEU C C 13 177.485 0.006 . 1 . . . . . 10 LEU C . 26338 1 35 . 1 . 1 10 10 LEU CA C 13 55.232 0.059 . 1 . . . . . 10 LEU CA . 26338 1 36 . 1 . 1 10 10 LEU CB C 13 42.185 0.078 . 1 . . . . . 10 LEU CB . 26338 1 37 . 1 . 1 10 10 LEU N N 15 123.536 0.046 . 1 . . . . . 10 LEU N . 26338 1 38 . 1 . 1 11 11 ARG H H 1 9.709 0.002 . 1 . . . . . 11 ARG H . 26338 1 39 . 1 . 1 11 11 ARG C C 13 176.13 0 . 1 . . . . . 11 ARG C . 26338 1 40 . 1 . 1 11 11 ARG CA C 13 54.909 0.004 . 1 . . . . . 11 ARG CA . 26338 1 41 . 1 . 1 11 11 ARG CB C 13 29.842 0.004 . 1 . . . . . 11 ARG CB . 26338 1 42 . 1 . 1 11 11 ARG N N 15 123.465 0.044 . 1 . . . . . 11 ARG N . 26338 1 43 . 1 . 1 12 12 PRO C C 13 179.34 0.02 . 1 . . . . . 12 PRO C . 26338 1 44 . 1 . 1 12 12 PRO CA C 13 66.332 0.082 . 1 . . . . . 12 PRO CA . 26338 1 45 . 1 . 1 12 12 PRO CB C 13 31.77 0.048 . 1 . . . . . 12 PRO CB . 26338 1 46 . 1 . 1 13 13 GLU H H 1 9.962 0.003 . 1 . . . . . 13 GLU H . 26338 1 47 . 1 . 1 13 13 GLU C C 13 179.351 0.005 . 1 . . . . . 13 GLU C . 26338 1 48 . 1 . 1 13 13 GLU CA C 13 59.579 0.081 . 1 . . . . . 13 GLU CA . 26338 1 49 . 1 . 1 13 13 GLU CB C 13 28.177 0.072 . 1 . . . . . 13 GLU CB . 26338 1 50 . 1 . 1 13 13 GLU N N 15 116.641 0.04 . 1 . . . . . 13 GLU N . 26338 1 51 . 1 . 1 14 14 GLU H H 1 7.437 0.003 . 1 . . . . . 14 GLU H . 26338 1 52 . 1 . 1 14 14 GLU C C 13 178.533 0.005 . 1 . . . . . 14 GLU C . 26338 1 53 . 1 . 1 14 14 GLU CA C 13 58.745 0.052 . 1 . . . . . 14 GLU CA . 26338 1 54 . 1 . 1 14 14 GLU CB C 13 30.212 0.155 . 1 . . . . . 14 GLU CB . 26338 1 55 . 1 . 1 14 14 GLU N N 15 120.772 0.032 . 1 . . . . . 14 GLU N . 26338 1 56 . 1 . 1 15 15 ILE H H 1 7.772 0.002 . 1 . . . . . 15 ILE H . 26338 1 57 . 1 . 1 15 15 ILE C C 13 178.243 0.009 . 1 . . . . . 15 ILE C . 26338 1 58 . 1 . 1 15 15 ILE CA C 13 64.66 0.061 . 1 . . . . . 15 ILE CA . 26338 1 59 . 1 . 1 15 15 ILE CB C 13 37.122 0.08 . 1 . . . . . 15 ILE CB . 26338 1 60 . 1 . 1 15 15 ILE N N 15 119.717 0.038 . 1 . . . . . 15 ILE N . 26338 1 61 . 1 . 1 16 16 GLU H H 1 8.206 0.006 . 1 . . . . . 16 GLU H . 26338 1 62 . 1 . 1 16 16 GLU C C 13 178.462 0.005 . 1 . . . . . 16 GLU C . 26338 1 63 . 1 . 1 16 16 GLU CA C 13 59.715 0.076 . 1 . . . . . 16 GLU CA . 26338 1 64 . 1 . 1 16 16 GLU CB C 13 29.481 0.027 . 1 . . . . . 16 GLU CB . 26338 1 65 . 1 . 1 16 16 GLU N N 15 119.173 0.034 . 1 . . . . . 16 GLU N . 26338 1 66 . 1 . 1 17 17 GLU H H 1 7.495 0.002 . 1 . . . . . 17 GLU H . 26338 1 67 . 1 . 1 17 17 GLU C C 13 171.951 0.003 . 1 . . . . . 17 GLU C . 26338 1 68 . 1 . 1 17 17 GLU CA C 13 59.696 0.072 . 1 . . . . . 17 GLU CA . 26338 1 69 . 1 . 1 17 17 GLU CB C 13 29.459 0.081 . 1 . . . . . 17 GLU CB . 26338 1 70 . 1 . 1 17 17 GLU N N 15 118.588 0.017 . 1 . . . . . 17 GLU N . 26338 1 71 . 1 . 1 18 18 LEU H H 1 8 0.003 . 1 . . . . . 18 LEU H . 26338 1 72 . 1 . 1 18 18 LEU C C 13 178.585 0.007 . 1 . . . . . 18 LEU C . 26338 1 73 . 1 . 1 18 18 LEU CA C 13 58.38 0.074 . 1 . . . . . 18 LEU CA . 26338 1 74 . 1 . 1 18 18 LEU CB C 13 41.429 0.129 . 1 . . . . . 18 LEU CB . 26338 1 75 . 1 . 1 18 18 LEU N N 15 118.827 0.038 . 1 . . . . . 18 LEU N . 26338 1 76 . 1 . 1 19 19 GLN H H 1 8.9 0.003 . 1 . . . . . 19 GLN H . 26338 1 77 . 1 . 1 19 19 GLN C C 13 178.247 0.005 . 1 . . . . . 19 GLN C . 26338 1 78 . 1 . 1 19 19 GLN CA C 13 59.718 0.086 . 1 . . . . . 19 GLN CA . 26338 1 79 . 1 . 1 19 19 GLN CB C 13 28.549 0.111 . 1 . . . . . 19 GLN CB . 26338 1 80 . 1 . 1 19 19 GLN N N 15 121.231 0.077 . 1 . . . . . 19 GLN N . 26338 1 81 . 1 . 1 20 20 VAL H H 1 8.316 0.003 . 1 . . . . . 20 VAL H . 26338 1 82 . 1 . 1 20 20 VAL C C 13 178.823 0.016 . 1 . . . . . 20 VAL C . 26338 1 83 . 1 . 1 20 20 VAL CA C 13 66.49 0.041 . 1 . . . . . 20 VAL CA . 26338 1 84 . 1 . 1 20 20 VAL CB C 13 31.924 0.1 . 1 . . . . . 20 VAL CB . 26338 1 85 . 1 . 1 20 20 VAL N N 15 119.881 0.054 . 1 . . . . . 20 VAL N . 26338 1 86 . 1 . 1 21 21 ALA H H 1 7.633 0.003 . 1 . . . . . 21 ALA H . 26338 1 87 . 1 . 1 21 21 ALA C C 13 178.628 0.005 . 1 . . . . . 21 ALA C . 26338 1 88 . 1 . 1 21 21 ALA CA C 13 55.331 0.041 . 1 . . . . . 21 ALA CA . 26338 1 89 . 1 . 1 21 21 ALA CB C 13 18.778 0.03 . 1 . . . . . 21 ALA CB . 26338 1 90 . 1 . 1 21 21 ALA N N 15 121.63 0.039 . 1 . . . . . 21 ALA N . 26338 1 91 . 1 . 1 22 22 PHE H H 1 8.638 0.003 . 1 . . . . . 22 PHE H . 26338 1 92 . 1 . 1 22 22 PHE C C 13 177.704 0.008 . 1 . . . . . 22 PHE C . 26338 1 93 . 1 . 1 22 22 PHE CA C 13 62.243 0.066 . 1 . . . . . 22 PHE CA . 26338 1 94 . 1 . 1 22 22 PHE CB C 13 40.523 0.067 . 1 . . . . . 22 PHE CB . 26338 1 95 . 1 . 1 22 22 PHE N N 15 118.381 0.035 . 1 . . . . . 22 PHE N . 26338 1 96 . 1 . 1 23 23 GLN H H 1 8.557 0.003 . 1 . . . . . 23 GLN H . 26338 1 97 . 1 . 1 23 23 GLN C C 13 178.634 0.003 . 1 . . . . . 23 GLN C . 26338 1 98 . 1 . 1 23 23 GLN CA C 13 58.844 0.061 . 1 . . . . . 23 GLN CA . 26338 1 99 . 1 . 1 23 23 GLN CB C 13 28.384 0.076 . 1 . . . . . 23 GLN CB . 26338 1 100 . 1 . 1 23 23 GLN N N 15 114.84 0.031 . 1 . . . . . 23 GLN N . 26338 1 101 . 1 . 1 24 24 GLU H H 1 7.778 0.002 . 1 . . . . . 24 GLU H . 26338 1 102 . 1 . 1 24 24 GLU C C 13 177.56 0.011 . 1 . . . . . 24 GLU C . 26338 1 103 . 1 . 1 24 24 GLU CA C 13 58.374 0.052 . 1 . . . . . 24 GLU CA . 26338 1 104 . 1 . 1 24 24 GLU CB C 13 28.879 0.088 . 1 . . . . . 24 GLU CB . 26338 1 105 . 1 . 1 24 24 GLU N N 15 118.762 0.055 . 1 . . . . . 24 GLU N . 26338 1 106 . 1 . 1 25 25 PHE H H 1 7.361 0.002 . 1 . . . . . 25 PHE H . 26338 1 107 . 1 . 1 25 25 PHE C C 13 175.71 0.011 . 1 . . . . . 25 PHE C . 26338 1 108 . 1 . 1 25 25 PHE CA C 13 59.791 0.076 . 1 . . . . . 25 PHE CA . 26338 1 109 . 1 . 1 25 25 PHE CB C 13 39.697 0.05 . 1 . . . . . 25 PHE CB . 26338 1 110 . 1 . 1 25 25 PHE N N 15 114.623 0.019 . 1 . . . . . 25 PHE N . 26338 1 111 . 1 . 1 26 26 ASP H H 1 7.793 0.002 . 1 . . . . . 26 ASP H . 26338 1 112 . 1 . 1 26 26 ASP C C 13 178.301 0.004 . 1 . . . . . 26 ASP C . 26338 1 113 . 1 . 1 26 26 ASP CA C 13 52.407 0.021 . 1 . . . . . 26 ASP CA . 26338 1 114 . 1 . 1 26 26 ASP CB C 13 39.036 0.07 . 1 . . . . . 26 ASP CB . 26338 1 115 . 1 . 1 26 26 ASP N N 15 122.5 0.042 . 1 . . . . . 26 ASP N . 26338 1 116 . 1 . 1 27 27 ARG H H 1 7.884 0.003 . 1 . . . . . 27 ARG H . 26338 1 117 . 1 . 1 27 27 ARG C C 13 177.329 0.007 . 1 . . . . . 27 ARG C . 26338 1 118 . 1 . 1 27 27 ARG CA C 13 59.165 0.058 . 1 . . . . . 27 ARG CA . 26338 1 119 . 1 . 1 27 27 ARG CB C 13 29.746 0.044 . 1 . . . . . 27 ARG CB . 26338 1 120 . 1 . 1 27 27 ARG N N 15 122.325 0.037 . 1 . . . . . 27 ARG N . 26338 1 121 . 1 . 1 28 28 ASP H H 1 8.386 0.002 . 1 . . . . . 28 ASP H . 26338 1 122 . 1 . 1 28 28 ASP C C 13 175.383 0.015 . 1 . . . . . 28 ASP C . 26338 1 123 . 1 . 1 28 28 ASP CA C 13 52.964 0.075 . 1 . . . . . 28 ASP CA . 26338 1 124 . 1 . 1 28 28 ASP CB C 13 39.244 0.022 . 1 . . . . . 28 ASP CB . 26338 1 125 . 1 . 1 28 28 ASP N N 15 113.758 0.019 . 1 . . . . . 28 ASP N . 26338 1 126 . 1 . 1 29 29 ARG H H 1 7.69 0.002 . 1 . . . . . 29 ARG H . 26338 1 127 . 1 . 1 29 29 ARG C C 13 175.713 0.01 . 1 . . . . . 29 ARG C . 26338 1 128 . 1 . 1 29 29 ARG CA C 13 56.629 0.055 . 1 . . . . . 29 ARG CA . 26338 1 129 . 1 . 1 29 29 ARG CB C 13 26.794 0.062 . 1 . . . . . 29 ARG CB . 26338 1 130 . 1 . 1 29 29 ARG N N 15 115.195 0.023 . 1 . . . . . 29 ARG N . 26338 1 131 . 1 . 1 30 30 ASP H H 1 8.393 0.005 . 1 . . . . . 30 ASP H . 26338 1 132 . 1 . 1 30 30 ASP C C 13 177.271 0.002 . 1 . . . . . 30 ASP C . 26338 1 133 . 1 . 1 30 30 ASP CA C 13 53.383 0.063 . 1 . . . . . 30 ASP CA . 26338 1 134 . 1 . 1 30 30 ASP CB C 13 41.066 0.052 . 1 . . . . . 30 ASP CB . 26338 1 135 . 1 . 1 30 30 ASP N N 15 118.584 0.035 . 1 . . . . . 30 ASP N . 26338 1 136 . 1 . 1 31 31 GLY H H 1 10.198 0.003 . 1 . . . . . 31 GLY H . 26338 1 137 . 1 . 1 31 31 GLY C C 13 173.34 0.009 . 1 . . . . . 31 GLY C . 26338 1 138 . 1 . 1 31 31 GLY CA C 13 45.012 0.056 . 1 . . . . . 31 GLY CA . 26338 1 139 . 1 . 1 31 31 GLY N N 15 111.809 0.035 . 1 . . . . . 31 GLY N . 26338 1 140 . 1 . 1 32 32 TYR H H 1 8.062 0.003 . 1 . . . . . 32 TYR H . 26338 1 141 . 1 . 1 32 32 TYR C C 13 176.282 0.008 . 1 . . . . . 32 TYR C . 26338 1 142 . 1 . 1 32 32 TYR CA C 13 56.7 0.048 . 1 . . . . . 32 TYR CA . 26338 1 143 . 1 . 1 32 32 TYR CB C 13 42.841 0.046 . 1 . . . . . 32 TYR CB . 26338 1 144 . 1 . 1 32 32 TYR N N 15 116.133 0.038 . 1 . . . . . 32 TYR N . 26338 1 145 . 1 . 1 33 33 ILE H H 1 9.35 0.004 . 1 . . . . . 33 ILE H . 26338 1 146 . 1 . 1 33 33 ILE C C 13 175.056 0.007 . 1 . . . . . 33 ILE C . 26338 1 147 . 1 . 1 33 33 ILE CA C 13 59.92 0.066 . 1 . . . . . 33 ILE CA . 26338 1 148 . 1 . 1 33 33 ILE CB C 13 40.862 0.158 . 1 . . . . . 33 ILE CB . 26338 1 149 . 1 . 1 33 33 ILE N N 15 119.039 0.048 . 1 . . . . . 33 ILE N . 26338 1 150 . 1 . 1 34 34 GLY H H 1 8.63 0.004 . 1 . . . . . 34 GLY H . 26338 1 151 . 1 . 1 34 34 GLY C C 13 175.283 0.024 . 1 . . . . . 34 GLY C . 26338 1 152 . 1 . 1 34 34 GLY CA C 13 44.388 0.016 . 1 . . . . . 34 GLY CA . 26338 1 153 . 1 . 1 34 34 GLY N N 15 109.618 0.041 . 1 . . . . . 34 GLY N . 26338 1 154 . 1 . 1 35 35 CYS H H 1 8.543 0.003 . 1 . . . . . 35 CYS H . 26338 1 155 . 1 . 1 35 35 CYS C C 13 176.997 0.007 . 1 . . . . . 35 CYS C . 26338 1 156 . 1 . 1 35 35 CYS CA C 13 63.32 0.028 . 1 . . . . . 35 CYS CA . 26338 1 157 . 1 . 1 35 35 CYS CB C 13 26.824 0.016 . 1 . . . . . 35 CYS CB . 26338 1 158 . 1 . 1 35 35 CYS N N 15 118.764 0.05 . 1 . . . . . 35 CYS N . 26338 1 159 . 1 . 1 36 36 ARG H H 1 8.783 0 . 1 . . . . . 36 ARG H . 26338 1 160 . 1 . 1 36 36 ARG C C 13 171.954 0 . 1 . . . . . 36 ARG C . 26338 1 161 . 1 . 1 36 36 ARG CA C 13 58.989 0 . 1 . . . . . 36 ARG CA . 26338 1 162 . 1 . 1 36 36 ARG CB C 13 29.426 0 . 1 . . . . . 36 ARG CB . 26338 1 163 . 1 . 1 36 36 ARG N N 15 118.982 0.025 . 1 . . . . . 36 ARG N . 26338 1 164 . 1 . 1 37 37 GLU C C 13 176.913 0 . 1 . . . . . 37 GLU C . 26338 1 165 . 1 . 1 37 37 GLU CA C 13 58.541 0 . 1 . . . . . 37 GLU CA . 26338 1 166 . 1 . 1 37 37 GLU CB C 13 30.183 0.084 . 1 . . . . . 37 GLU CB . 26338 1 167 . 1 . 1 38 38 LEU H H 1 8.07 0.004 . 1 . . . . . 38 LEU H . 26338 1 168 . 1 . 1 38 38 LEU C C 13 178.513 0.027 . 1 . . . . . 38 LEU C . 26338 1 169 . 1 . 1 38 38 LEU CA C 13 58.354 0.059 . 1 . . . . . 38 LEU CA . 26338 1 170 . 1 . 1 38 38 LEU CB C 13 42.002 0.046 . 1 . . . . . 38 LEU CB . 26338 1 171 . 1 . 1 38 38 LEU N N 15 120.09 0.022 . 1 . . . . . 38 LEU N . 26338 1 172 . 1 . 1 39 39 GLY H H 1 8.401 0.003 . 1 . . . . . 39 GLY H . 26338 1 173 . 1 . 1 39 39 GLY C C 13 174.993 0.005 . 1 . . . . . 39 GLY C . 26338 1 174 . 1 . 1 39 39 GLY CA C 13 48.129 0.056 . 1 . . . . . 39 GLY CA . 26338 1 175 . 1 . 1 39 39 GLY N N 15 106.006 0.045 . 1 . . . . . 39 GLY N . 26338 1 176 . 1 . 1 40 40 ALA H H 1 7.655 0.002 . 1 . . . . . 40 ALA H . 26338 1 177 . 1 . 1 40 40 ALA C C 13 179.671 0.015 . 1 . . . . . 40 ALA C . 26338 1 178 . 1 . 1 40 40 ALA CA C 13 54.987 0.057 . 1 . . . . . 40 ALA CA . 26338 1 179 . 1 . 1 40 40 ALA CB C 13 18.671 0.057 . 1 . . . . . 40 ALA CB . 26338 1 180 . 1 . 1 40 40 ALA N N 15 123.597 0.036 . 1 . . . . . 40 ALA N . 26338 1 181 . 1 . 1 41 41 CYS H H 1 7.951 0.003 . 1 . . . . . 41 CYS H . 26338 1 182 . 1 . 1 41 41 CYS C C 13 177.364 0.014 . 1 . . . . . 41 CYS C . 26338 1 183 . 1 . 1 41 41 CYS CA C 13 62.633 0.096 . 1 . . . . . 41 CYS CA . 26338 1 184 . 1 . 1 41 41 CYS CB C 13 26.471 0.048 . 1 . . . . . 41 CYS CB . 26338 1 185 . 1 . 1 41 41 CYS N N 15 120.397 0.022 . 1 . . . . . 41 CYS N . 26338 1 186 . 1 . 1 42 42 MET H H 1 8.632 0.002 . 1 . . . . . 42 MET H . 26338 1 187 . 1 . 1 42 42 MET C C 13 178.329 0.007 . 1 . . . . . 42 MET C . 26338 1 188 . 1 . 1 42 42 MET CA C 13 61.219 0.106 . 1 . . . . . 42 MET CA . 26338 1 189 . 1 . 1 42 42 MET CB C 13 32.966 0.056 . 1 . . . . . 42 MET CB . 26338 1 190 . 1 . 1 42 42 MET N N 15 117.98 0.063 . 1 . . . . . 42 MET N . 26338 1 191 . 1 . 1 43 43 ARG H H 1 8.054 0.003 . 1 . . . . . 43 ARG H . 26338 1 192 . 1 . 1 43 43 ARG C C 13 173.22 0.004 . 1 . . . . . 43 ARG C . 26338 1 193 . 1 . 1 43 43 ARG CA C 13 59.65 0.069 . 1 . . . . . 43 ARG CA . 26338 1 194 . 1 . 1 43 43 ARG CB C 13 30.312 0.066 . 1 . . . . . 43 ARG CB . 26338 1 195 . 1 . 1 43 43 ARG N N 15 117.913 0.027 . 1 . . . . . 43 ARG N . 26338 1 196 . 1 . 1 44 44 THR H H 1 7.983 0.003 . 1 . . . . . 44 THR H . 26338 1 197 . 1 . 1 44 44 THR C C 13 175.3 0.006 . 1 . . . . . 44 THR C . 26338 1 198 . 1 . 1 44 44 THR CA C 13 66.242 0.121 . 1 . . . . . 44 THR CA . 26338 1 199 . 1 . 1 44 44 THR CB C 13 69.104 0.065 . 1 . . . . . 44 THR CB . 26338 1 200 . 1 . 1 44 44 THR N N 15 115.586 0.086 . 1 . . . . . 44 THR N . 26338 1 201 . 1 . 1 45 45 LEU H H 1 7.46 0.003 . 1 . . . . . 45 LEU H . 26338 1 202 . 1 . 1 45 45 LEU C C 13 176.38 0.008 . 1 . . . . . 45 LEU C . 26338 1 203 . 1 . 1 45 45 LEU CA C 13 54.951 0.07 . 1 . . . . . 45 LEU CA . 26338 1 204 . 1 . 1 45 45 LEU CB C 13 42.803 0.041 . 1 . . . . . 45 LEU CB . 26338 1 205 . 1 . 1 45 45 LEU N N 15 119.949 0.052 . 1 . . . . . 45 LEU N . 26338 1 206 . 1 . 1 46 46 GLY H H 1 7.805 0.003 . 1 . . . . . 46 GLY H . 26338 1 207 . 1 . 1 46 46 GLY C C 13 173.108 0.002 . 1 . . . . . 46 GLY C . 26338 1 208 . 1 . 1 46 46 GLY CA C 13 45.292 0.077 . 1 . . . . . 46 GLY CA . 26338 1 209 . 1 . 1 46 46 GLY N N 15 105.514 0.07 . 1 . . . . . 46 GLY N . 26338 1 210 . 1 . 1 47 47 TYR H H 1 7.808 0.004 . 1 . . . . . 47 TYR H . 26338 1 211 . 1 . 1 47 47 TYR C C 13 173.257 0.009 . 1 . . . . . 47 TYR C . 26338 1 212 . 1 . 1 47 47 TYR CA C 13 57.154 0.026 . 1 . . . . . 47 TYR CA . 26338 1 213 . 1 . 1 47 47 TYR CB C 13 40.153 0.078 . 1 . . . . . 47 TYR CB . 26338 1 214 . 1 . 1 47 47 TYR N N 15 121.57 0.033 . 1 . . . . . 47 TYR N . 26338 1 215 . 1 . 1 48 48 MET H H 1 7.996 0.003 . 1 . . . . . 48 MET H . 26338 1 216 . 1 . 1 48 48 MET C C 13 173.539 0.014 . 1 . . . . . 48 MET C . 26338 1 217 . 1 . 1 48 48 MET CA C 13 51.577 0.068 . 1 . . . . . 48 MET CA . 26338 1 218 . 1 . 1 48 48 MET CB C 13 31.734 0.046 . 1 . . . . . 48 MET CB . 26338 1 219 . 1 . 1 48 48 MET N N 15 123.136 0.03 . 1 . . . . . 48 MET N . 26338 1 220 . 1 . 1 49 49 PRO C C 13 177.838 0.016 . 1 . . . . . 49 PRO C . 26338 1 221 . 1 . 1 49 49 PRO CA C 13 62.057 0.072 . 1 . . . . . 49 PRO CA . 26338 1 222 . 1 . 1 49 49 PRO CB C 13 31.943 0.071 . 1 . . . . . 49 PRO CB . 26338 1 223 . 1 . 1 50 50 THR H H 1 8.654 0.003 . 1 . . . . . 50 THR H . 26338 1 224 . 1 . 1 50 50 THR C C 13 175.24 0.02 . 1 . . . . . 50 THR C . 26338 1 225 . 1 . 1 50 50 THR CA C 13 60.525 0.09 . 1 . . . . . 50 THR CA . 26338 1 226 . 1 . 1 50 50 THR CB C 13 70.985 0.034 . 1 . . . . . 50 THR CB . 26338 1 227 . 1 . 1 50 50 THR N N 15 112.851 0.073 . 1 . . . . . 50 THR N . 26338 1 228 . 1 . 1 51 51 GLU H H 1 8.87 0.003 . 1 . . . . . 51 GLU H . 26338 1 229 . 1 . 1 51 51 GLU C C 13 179.503 0.01 . 1 . . . . . 51 GLU C . 26338 1 230 . 1 . 1 51 51 GLU CA C 13 59.848 0.091 . 1 . . . . . 51 GLU CA . 26338 1 231 . 1 . 1 51 51 GLU CB C 13 29.35 0.064 . 1 . . . . . 51 GLU CB . 26338 1 232 . 1 . 1 51 51 GLU N N 15 120.981 0.051 . 1 . . . . . 51 GLU N . 26338 1 233 . 1 . 1 52 52 MET H H 1 8.375 0.001 . 1 . . . . . 52 MET H . 26338 1 234 . 1 . 1 52 52 MET C C 13 178.472 0.003 . 1 . . . . . 52 MET C . 26338 1 235 . 1 . 1 52 52 MET CA C 13 58.242 0.056 . 1 . . . . . 52 MET CA . 26338 1 236 . 1 . 1 52 52 MET CB C 13 31.869 0.053 . 1 . . . . . 52 MET CB . 26338 1 237 . 1 . 1 52 52 MET N N 15 116.527 0.03 . 1 . . . . . 52 MET N . 26338 1 238 . 1 . 1 53 53 GLU H H 1 7.937 0.003 . 1 . . . . . 53 GLU H . 26338 1 239 . 1 . 1 53 53 GLU C C 13 179.045 0.005 . 1 . . . . . 53 GLU C . 26338 1 240 . 1 . 1 53 53 GLU CA C 13 59.123 0.013 . 1 . . . . . 53 GLU CA . 26338 1 241 . 1 . 1 53 53 GLU CB C 13 29.974 0.113 . 1 . . . . . 53 GLU CB . 26338 1 242 . 1 . 1 53 53 GLU N N 15 121.322 0.028 . 1 . . . . . 53 GLU N . 26338 1 243 . 1 . 1 54 54 LEU H H 1 7.846 0.003 . 1 . . . . . 54 LEU H . 26338 1 244 . 1 . 1 54 54 LEU C C 13 172.03 0.004 . 1 . . . . . 54 LEU C . 26338 1 245 . 1 . 1 54 54 LEU CA C 13 57.809 0.046 . 1 . . . . . 54 LEU CA . 26338 1 246 . 1 . 1 54 54 LEU CB C 13 41.209 0.053 . 1 . . . . . 54 LEU CB . 26338 1 247 . 1 . 1 54 54 LEU N N 15 118.704 0.053 . 1 . . . . . 54 LEU N . 26338 1 248 . 1 . 1 55 55 ILE H H 1 8.079 0.004 . 1 . . . . . 55 ILE H . 26338 1 249 . 1 . 1 55 55 ILE C C 13 178.922 0.007 . 1 . . . . . 55 ILE C . 26338 1 250 . 1 . 1 55 55 ILE CA C 13 64.973 0.037 . 1 . . . . . 55 ILE CA . 26338 1 251 . 1 . 1 55 55 ILE CB C 13 37.875 0.066 . 1 . . . . . 55 ILE CB . 26338 1 252 . 1 . 1 55 55 ILE N N 15 122.545 0.044 . 1 . . . . . 55 ILE N . 26338 1 253 . 1 . 1 56 56 GLU H H 1 8.076 0.002 . 1 . . . . . 56 GLU H . 26338 1 254 . 1 . 1 56 56 GLU C C 13 171.855 0.003 . 1 . . . . . 56 GLU C . 26338 1 255 . 1 . 1 56 56 GLU CA C 13 59.87 0.075 . 1 . . . . . 56 GLU CA . 26338 1 256 . 1 . 1 56 56 GLU CB C 13 29.404 0.036 . 1 . . . . . 56 GLU CB . 26338 1 257 . 1 . 1 56 56 GLU N N 15 121.219 0.036 . 1 . . . . . 56 GLU N . 26338 1 258 . 1 . 1 57 57 ILE H H 1 8.279 0.002 . 1 . . . . . 57 ILE H . 26338 1 259 . 1 . 1 57 57 ILE C C 13 178.169 0.006 . 1 . . . . . 57 ILE C . 26338 1 260 . 1 . 1 57 57 ILE CA C 13 65.269 0.033 . 1 . . . . . 57 ILE CA . 26338 1 261 . 1 . 1 57 57 ILE CB C 13 38.578 0.081 . 1 . . . . . 57 ILE CB . 26338 1 262 . 1 . 1 57 57 ILE N N 15 119.708 0.054 . 1 . . . . . 57 ILE N . 26338 1 263 . 1 . 1 58 58 SER H H 1 8.018 0.002 . 1 . . . . . 58 SER H . 26338 1 264 . 1 . 1 58 58 SER C C 13 175.994 0.001 . 1 . . . . . 58 SER C . 26338 1 265 . 1 . 1 58 58 SER CA C 13 61.834 0.041 . 1 . . . . . 58 SER CA . 26338 1 266 . 1 . 1 58 58 SER CB C 13 63.084 0.096 . 1 . . . . . 58 SER CB . 26338 1 267 . 1 . 1 58 58 SER N N 15 114.4 0.034 . 1 . . . . . 58 SER N . 26338 1 268 . 1 . 1 59 59 GLN H H 1 7.783 0.002 . 1 . . . . . 59 GLN H . 26338 1 269 . 1 . 1 59 59 GLN C C 13 177.399 0.003 . 1 . . . . . 59 GLN C . 26338 1 270 . 1 . 1 59 59 GLN CA C 13 57.335 0.06 . 1 . . . . . 59 GLN CA . 26338 1 271 . 1 . 1 59 59 GLN CB C 13 28.775 0.071 . 1 . . . . . 59 GLN CB . 26338 1 272 . 1 . 1 59 59 GLN N N 15 118.565 0.034 . 1 . . . . . 59 GLN N . 26338 1 273 . 1 . 1 60 60 GLN H H 1 7.815 0.002 . 1 . . . . . 60 GLN H . 26338 1 274 . 1 . 1 60 60 GLN C C 13 176.686 0.021 . 1 . . . . . 60 GLN C . 26338 1 275 . 1 . 1 60 60 GLN CA C 13 56.769 0.084 . 1 . . . . . 60 GLN CA . 26338 1 276 . 1 . 1 60 60 GLN CB C 13 29.572 0.05 . 1 . . . . . 60 GLN CB . 26338 1 277 . 1 . 1 60 60 GLN N N 15 117.718 0.015 . 1 . . . . . 60 GLN N . 26338 1 278 . 1 . 1 61 61 ILE H H 1 7.589 0.008 . 1 . . . . . 61 ILE H . 26338 1 279 . 1 . 1 61 61 ILE C C 13 176.361 0.007 . 1 . . . . . 61 ILE C . 26338 1 280 . 1 . 1 61 61 ILE CA C 13 60.406 0.047 . 1 . . . . . 61 ILE CA . 26338 1 281 . 1 . 1 61 61 ILE CB C 13 37.852 0.051 . 1 . . . . . 61 ILE CB . 26338 1 282 . 1 . 1 61 61 ILE N N 15 118.556 0.032 . 1 . . . . . 61 ILE N . 26338 1 283 . 1 . 1 62 62 SER H H 1 8.55 0.002 . 1 . . . . . 62 SER H . 26338 1 284 . 1 . 1 62 62 SER C C 13 176.37 0.033 . 1 . . . . . 62 SER C . 26338 1 285 . 1 . 1 62 62 SER CA C 13 59.25 0.042 . 1 . . . . . 62 SER CA . 26338 1 286 . 1 . 1 62 62 SER N N 15 121.274 0.052 . 1 . . . . . 62 SER N . 26338 1 287 . 1 . 1 63 63 GLY H H 1 8.935 0 . 1 . . . . . 63 GLY H . 26338 1 288 . 1 . 1 63 63 GLY C C 13 175.517 0.002 . 1 . . . . . 63 GLY C . 26338 1 289 . 1 . 1 63 63 GLY CA C 13 45.969 0.035 . 1 . . . . . 63 GLY CA . 26338 1 290 . 1 . 1 63 63 GLY N N 15 112.642 0.021 . 1 . . . . . 63 GLY N . 26338 1 291 . 1 . 1 64 64 GLY H H 1 8.226 0.003 . 1 . . . . . 64 GLY H . 26338 1 292 . 1 . 1 64 64 GLY C C 13 173.155 0.009 . 1 . . . . . 64 GLY C . 26338 1 293 . 1 . 1 64 64 GLY CA C 13 46.297 0.051 . 1 . . . . . 64 GLY CA . 26338 1 294 . 1 . 1 64 64 GLY N N 15 106.746 0.033 . 1 . . . . . 64 GLY N . 26338 1 295 . 1 . 1 65 65 LYS H H 1 7.549 0.001 . 1 . . . . . 65 LYS H . 26338 1 296 . 1 . 1 65 65 LYS C C 13 174.089 0.006 . 1 . . . . . 65 LYS C . 26338 1 297 . 1 . 1 65 65 LYS CA C 13 55.121 0.055 . 1 . . . . . 65 LYS CA . 26338 1 298 . 1 . 1 65 65 LYS CB C 13 35.227 0.056 . 1 . . . . . 65 LYS CB . 26338 1 299 . 1 . 1 65 65 LYS N N 15 118.328 0.029 . 1 . . . . . 65 LYS N . 26338 1 300 . 1 . 1 66 66 VAL H H 1 9.136 0.002 . 1 . . . . . 66 VAL H . 26338 1 301 . 1 . 1 66 66 VAL C C 13 175.419 0.005 . 1 . . . . . 66 VAL C . 26338 1 302 . 1 . 1 66 66 VAL CA C 13 60.821 0.082 . 1 . . . . . 66 VAL CA . 26338 1 303 . 1 . 1 66 66 VAL CB C 13 34.505 0.156 . 1 . . . . . 66 VAL CB . 26338 1 304 . 1 . 1 66 66 VAL N N 15 118.927 0.039 . 1 . . . . . 66 VAL N . 26338 1 305 . 1 . 1 67 67 ASP H H 1 8.942 0.002 . 1 . . . . . 67 ASP H . 26338 1 306 . 1 . 1 67 67 ASP C C 13 176.378 0.008 . 1 . . . . . 67 ASP C . 26338 1 307 . 1 . 1 67 67 ASP CA C 13 51.733 0.076 . 1 . . . . . 67 ASP CA . 26338 1 308 . 1 . 1 67 67 ASP CB C 13 41.426 0.042 . 1 . . . . . 67 ASP CB . 26338 1 309 . 1 . 1 67 67 ASP N N 15 125.834 0.04 . 1 . . . . . 67 ASP N . 26338 1 310 . 1 . 1 68 68 PHE H H 1 8.558 0.002 . 1 . . . . . 68 PHE H . 26338 1 311 . 1 . 1 68 68 PHE C C 13 176.609 0.012 . 1 . . . . . 68 PHE C . 26338 1 312 . 1 . 1 68 68 PHE CA C 13 61.803 0.045 . 1 . . . . . 68 PHE CA . 26338 1 313 . 1 . 1 68 68 PHE CB C 13 38.509 0.058 . 1 . . . . . 68 PHE CB . 26338 1 314 . 1 . 1 68 68 PHE N N 15 118.984 0.024 . 1 . . . . . 68 PHE N . 26338 1 315 . 1 . 1 69 69 GLU H H 1 7.872 0.002 . 1 . . . . . 69 GLU H . 26338 1 316 . 1 . 1 69 69 GLU C C 13 171.906 0.004 . 1 . . . . . 69 GLU C . 26338 1 317 . 1 . 1 69 69 GLU CA C 13 60.225 0.028 . 1 . . . . . 69 GLU CA . 26338 1 318 . 1 . 1 69 69 GLU CB C 13 28.79 0.095 . 1 . . . . . 69 GLU CB . 26338 1 319 . 1 . 1 69 69 GLU N N 15 118.366 0.029 . 1 . . . . . 69 GLU N . 26338 1 320 . 1 . 1 70 70 ASP H H 1 8.659 0.002 . 1 . . . . . 70 ASP H . 26338 1 321 . 1 . 1 70 70 ASP C C 13 178.827 0.016 . 1 . . . . . 70 ASP C . 26338 1 322 . 1 . 1 70 70 ASP CA C 13 56.978 0.018 . 1 . . . . . 70 ASP CA . 26338 1 323 . 1 . 1 70 70 ASP CB C 13 40.847 0.077 . 1 . . . . . 70 ASP CB . 26338 1 324 . 1 . 1 70 70 ASP N N 15 120.866 0.044 . 1 . . . . . 70 ASP N . 26338 1 325 . 1 . 1 71 71 PHE H H 1 8.586 0.003 . 1 . . . . . 71 PHE H . 26338 1 326 . 1 . 1 71 71 PHE C C 13 176.725 0.008 . 1 . . . . . 71 PHE C . 26338 1 327 . 1 . 1 71 71 PHE CA C 13 61.388 0.092 . 1 . . . . . 71 PHE CA . 26338 1 328 . 1 . 1 71 71 PHE CB C 13 39.774 0.058 . 1 . . . . . 71 PHE CB . 26338 1 329 . 1 . 1 71 71 PHE N N 15 122.437 0.058 . 1 . . . . . 71 PHE N . 26338 1 330 . 1 . 1 72 72 VAL H H 1 8.405 0.002 . 1 . . . . . 72 VAL H . 26338 1 331 . 1 . 1 72 72 VAL C C 13 178.826 0.015 . 1 . . . . . 72 VAL C . 26338 1 332 . 1 . 1 72 72 VAL CA C 13 67.128 0.092 . 1 . . . . . 72 VAL CA . 26338 1 333 . 1 . 1 72 72 VAL CB C 13 31.325 0.071 . 1 . . . . . 72 VAL CB . 26338 1 334 . 1 . 1 72 72 VAL N N 15 120.503 0.026 . 1 . . . . . 72 VAL N . 26338 1 335 . 1 . 1 73 73 GLU H H 1 7.636 0.003 . 1 . . . . . 73 GLU H . 26338 1 336 . 1 . 1 73 73 GLU C C 13 178.337 0.004 . 1 . . . . . 73 GLU C . 26338 1 337 . 1 . 1 73 73 GLU CA C 13 59.224 0.057 . 1 . . . . . 73 GLU CA . 26338 1 338 . 1 . 1 73 73 GLU CB C 13 29.432 0.042 . 1 . . . . . 73 GLU CB . 26338 1 339 . 1 . 1 73 73 GLU N N 15 120.216 0.05 . 1 . . . . . 73 GLU N . 26338 1 340 . 1 . 1 74 74 LEU H H 1 7.74 0.003 . 1 . . . . . 74 LEU H . 26338 1 341 . 1 . 1 74 74 LEU C C 13 178.529 0.005 . 1 . . . . . 74 LEU C . 26338 1 342 . 1 . 1 74 74 LEU CA C 13 56.865 0.041 . 1 . . . . . 74 LEU CA . 26338 1 343 . 1 . 1 74 74 LEU CB C 13 43.135 0.038 . 1 . . . . . 74 LEU CB . 26338 1 344 . 1 . 1 74 74 LEU N N 15 117.525 0.028 . 1 . . . . . 74 LEU N . 26338 1 345 . 1 . 1 75 75 MET H H 1 8.252 0.002 . 1 . . . . . 75 MET H . 26338 1 346 . 1 . 1 75 75 MET C C 13 178.756 0.005 . 1 . . . . . 75 MET C . 26338 1 347 . 1 . 1 75 75 MET CA C 13 54.087 0.039 . 1 . . . . . 75 MET CA . 26338 1 348 . 1 . 1 75 75 MET CB C 13 31.407 0.024 . 1 . . . . . 75 MET CB . 26338 1 349 . 1 . 1 75 75 MET N N 15 114.186 0.035 . 1 . . . . . 75 MET N . 26338 1 350 . 1 . 1 76 76 GLY H H 1 8.467 0.002 . 1 . . . . . 76 GLY H . 26338 1 351 . 1 . 1 76 76 GLY C C 13 178.755 0 . 1 . . . . . 76 GLY C . 26338 1 352 . 1 . 1 76 76 GLY CA C 13 49.144 0.016 . 1 . . . . . 76 GLY CA . 26338 1 353 . 1 . 1 76 76 GLY N N 15 108.68 0.04 . 1 . . . . . 76 GLY N . 26338 1 354 . 1 . 1 77 77 PRO C C 13 178.91 0.016 . 1 . . . . . 77 PRO C . 26338 1 355 . 1 . 1 77 77 PRO CA C 13 64.983 0.052 . 1 . . . . . 77 PRO CA . 26338 1 356 . 1 . 1 77 77 PRO CB C 13 32.194 0.093 . 1 . . . . . 77 PRO CB . 26338 1 357 . 1 . 1 78 78 LYS H H 1 6.954 0.004 . 1 . . . . . 78 LYS H . 26338 1 358 . 1 . 1 78 78 LYS C C 13 178.285 0.008 . 1 . . . . . 78 LYS C . 26338 1 359 . 1 . 1 78 78 LYS CA C 13 57.876 0.093 . 1 . . . . . 78 LYS CA . 26338 1 360 . 1 . 1 78 78 LYS CB C 13 31.653 0.109 . 1 . . . . . 78 LYS CB . 26338 1 361 . 1 . 1 78 78 LYS N N 15 114.76 0.048 . 1 . . . . . 78 LYS N . 26338 1 362 . 1 . 1 79 79 LEU H H 1 7.779 0.003 . 1 . . . . . 79 LEU H . 26338 1 363 . 1 . 1 79 79 LEU C C 13 179.396 0.005 . 1 . . . . . 79 LEU C . 26338 1 364 . 1 . 1 79 79 LEU CA C 13 57.263 0.048 . 1 . . . . . 79 LEU CA . 26338 1 365 . 1 . 1 79 79 LEU CB C 13 41.853 0.042 . 1 . . . . . 79 LEU CB . 26338 1 366 . 1 . 1 79 79 LEU N N 15 119.481 0.064 . 1 . . . . . 79 LEU N . 26338 1 367 . 1 . 1 80 80 LEU H H 1 7.861 0.005 . 1 . . . . . 80 LEU H . 26338 1 368 . 1 . 1 80 80 LEU C C 13 177.733 0.007 . 1 . . . . . 80 LEU C . 26338 1 369 . 1 . 1 80 80 LEU CA C 13 56.072 0.075 . 1 . . . . . 80 LEU CA . 26338 1 370 . 1 . 1 80 80 LEU CB C 13 41.827 0.06 . 1 . . . . . 80 LEU CB . 26338 1 371 . 1 . 1 80 80 LEU N N 15 118.008 0.062 . 1 . . . . . 80 LEU N . 26338 1 372 . 1 . 1 81 81 ALA H H 1 7.38 0.005 . 1 . . . . . 81 ALA H . 26338 1 373 . 1 . 1 81 81 ALA C C 13 177.912 0.017 . 1 . . . . . 81 ALA C . 26338 1 374 . 1 . 1 81 81 ALA CA C 13 53.121 0.071 . 1 . . . . . 81 ALA CA . 26338 1 375 . 1 . 1 81 81 ALA N N 15 121.492 0.04 . 1 . . . . . 81 ALA N . 26338 1 376 . 1 . 1 82 82 GLU H H 1 8.1 0.002 . 1 . . . . . 82 GLU H . 26338 1 377 . 1 . 1 82 82 GLU C C 13 176.845 0.006 . 1 . . . . . 82 GLU C . 26338 1 378 . 1 . 1 82 82 GLU CA C 13 56.793 0.058 . 1 . . . . . 82 GLU CA . 26338 1 379 . 1 . 1 82 82 GLU CB C 13 29.938 0.022 . 1 . . . . . 82 GLU CB . 26338 1 380 . 1 . 1 82 82 GLU N N 15 118.742 0.028 . 1 . . . . . 82 GLU N . 26338 1 381 . 1 . 1 83 83 THR H H 1 7.989 0.002 . 1 . . . . . 83 THR H . 26338 1 382 . 1 . 1 83 83 THR C C 13 174.867 0.004 . 1 . . . . . 83 THR C . 26338 1 383 . 1 . 1 83 83 THR CA C 13 61.694 0.06 . 1 . . . . . 83 THR CA . 26338 1 384 . 1 . 1 83 83 THR CB C 13 69.905 0.047 . 1 . . . . . 83 THR CB . 26338 1 385 . 1 . 1 83 83 THR N N 15 113.106 0.031 . 1 . . . . . 83 THR N . 26338 1 386 . 1 . 1 84 84 ALA H H 1 8.339 0.002 . 1 . . . . . 84 ALA H . 26338 1 387 . 1 . 1 84 84 ALA C C 13 177.986 0.005 . 1 . . . . . 84 ALA C . 26338 1 388 . 1 . 1 84 84 ALA CA C 13 53.407 0.052 . 1 . . . . . 84 ALA CA . 26338 1 389 . 1 . 1 84 84 ALA CB C 13 19.28 0.055 . 1 . . . . . 84 ALA CB . 26338 1 390 . 1 . 1 84 84 ALA N N 15 125.233 0.051 . 1 . . . . . 84 ALA N . 26338 1 391 . 1 . 1 85 85 ASP H H 1 8.373 0.001 . 1 . . . . . 85 ASP H . 26338 1 392 . 1 . 1 85 85 ASP C C 13 176.578 0.003 . 1 . . . . . 85 ASP C . 26338 1 393 . 1 . 1 85 85 ASP CA C 13 54.797 0.07 . 1 . . . . . 85 ASP CA . 26338 1 394 . 1 . 1 85 85 ASP CB C 13 41.033 0.076 . 1 . . . . . 85 ASP CB . 26338 1 395 . 1 . 1 85 85 ASP N N 15 118.538 0.019 . 1 . . . . . 85 ASP N . 26338 1 396 . 1 . 1 86 86 MET H H 1 8.123 0.004 . 1 . . . . . 86 MET H . 26338 1 397 . 1 . 1 86 86 MET C C 13 177.043 0.023 . 1 . . . . . 86 MET C . 26338 1 398 . 1 . 1 86 86 MET CA C 13 56.28 0.101 . 1 . . . . . 86 MET CA . 26338 1 399 . 1 . 1 86 86 MET CB C 13 33.075 0.083 . 1 . . . . . 86 MET CB . 26338 1 400 . 1 . 1 86 86 MET N N 15 120.291 0.054 . 1 . . . . . 86 MET N . 26338 1 401 . 1 . 1 87 87 ILE H H 1 8.261 0.002 . 1 . . . . . 87 ILE H . 26338 1 402 . 1 . 1 87 87 ILE C C 13 177.02 0.017 . 1 . . . . . 87 ILE C . 26338 1 403 . 1 . 1 87 87 ILE CA C 13 62.772 0.1 . 1 . . . . . 87 ILE CA . 26338 1 404 . 1 . 1 87 87 ILE CB C 13 38.366 0.084 . 1 . . . . . 87 ILE CB . 26338 1 405 . 1 . 1 87 87 ILE N N 15 122.027 0.069 . 1 . . . . . 87 ILE N . 26338 1 406 . 1 . 1 88 88 GLY H H 1 8.492 0.004 . 1 . . . . . 88 GLY H . 26338 1 407 . 1 . 1 88 88 GLY C C 13 175.482 0.014 . 1 . . . . . 88 GLY C . 26338 1 408 . 1 . 1 88 88 GLY CA C 13 46.141 0.025 . 1 . . . . . 88 GLY CA . 26338 1 409 . 1 . 1 88 88 GLY N N 15 111.302 0.054 . 1 . . . . . 88 GLY N . 26338 1 410 . 1 . 1 89 89 VAL H H 1 8.185 0.003 . 1 . . . . . 89 VAL H . 26338 1 411 . 1 . 1 89 89 VAL C C 13 177.408 0.015 . 1 . . . . . 89 VAL C . 26338 1 412 . 1 . 1 89 89 VAL CA C 13 65.634 0.061 . 1 . . . . . 89 VAL CA . 26338 1 413 . 1 . 1 89 89 VAL CB C 13 31.903 0.041 . 1 . . . . . 89 VAL CB . 26338 1 414 . 1 . 1 89 89 VAL N N 15 120.695 0.04 . 1 . . . . . 89 VAL N . 26338 1 415 . 1 . 1 90 90 ARG H H 1 8.558 0.005 . 1 . . . . . 90 ARG H . 26338 1 416 . 1 . 1 90 90 ARG C C 13 178.368 0.001 . 1 . . . . . 90 ARG C . 26338 1 417 . 1 . 1 90 90 ARG CA C 13 59.744 0.054 . 1 . . . . . 90 ARG CA . 26338 1 418 . 1 . 1 90 90 ARG CB C 13 29.845 0.035 . 1 . . . . . 90 ARG CB . 26338 1 419 . 1 . 1 90 90 ARG N N 15 122.252 0.036 . 1 . . . . . 90 ARG N . 26338 1 420 . 1 . 1 91 91 GLU H H 1 8.464 0.003 . 1 . . . . . 91 GLU H . 26338 1 421 . 1 . 1 91 91 GLU C C 13 172.268 0.004 . 1 . . . . . 91 GLU C . 26338 1 422 . 1 . 1 91 91 GLU CA C 13 59.496 0.019 . 1 . . . . . 91 GLU CA . 26338 1 423 . 1 . 1 91 91 GLU CB C 13 29.514 0.05 . 1 . . . . . 91 GLU CB . 26338 1 424 . 1 . 1 91 91 GLU N N 15 119.073 0.016 . 1 . . . . . 91 GLU N . 26338 1 425 . 1 . 1 92 92 LEU H H 1 8.172 0.002 . 1 . . . . . 92 LEU H . 26338 1 426 . 1 . 1 92 92 LEU C C 13 179.157 0.008 . 1 . . . . . 92 LEU C . 26338 1 427 . 1 . 1 92 92 LEU CA C 13 58.155 0.087 . 1 . . . . . 92 LEU CA . 26338 1 428 . 1 . 1 92 92 LEU CB C 13 42.136 0.043 . 1 . . . . . 92 LEU CB . 26338 1 429 . 1 . 1 92 92 LEU N N 15 121.375 0.073 . 1 . . . . . 92 LEU N . 26338 1 430 . 1 . 1 93 93 ARG H H 1 8.895 0.002 . 1 . . . . . 93 ARG H . 26338 1 431 . 1 . 1 93 93 ARG C C 13 178.771 0.002 . 1 . . . . . 93 ARG C . 26338 1 432 . 1 . 1 93 93 ARG CA C 13 59.6 0.061 . 1 . . . . . 93 ARG CA . 26338 1 433 . 1 . 1 93 93 ARG CB C 13 29.005 0.041 . 1 . . . . . 93 ARG CB . 26338 1 434 . 1 . 1 93 93 ARG N N 15 121.627 0.067 . 1 . . . . . 93 ARG N . 26338 1 435 . 1 . 1 94 94 ASP H H 1 8.145 0.003 . 1 . . . . . 94 ASP H . 26338 1 436 . 1 . 1 94 94 ASP C C 13 178.684 0.008 . 1 . . . . . 94 ASP C . 26338 1 437 . 1 . 1 94 94 ASP CA C 13 57.414 0.072 . 1 . . . . . 94 ASP CA . 26338 1 438 . 1 . 1 94 94 ASP CB C 13 40.006 0.054 . 1 . . . . . 94 ASP CB . 26338 1 439 . 1 . 1 94 94 ASP N N 15 120.015 0.063 . 1 . . . . . 94 ASP N . 26338 1 440 . 1 . 1 95 95 ALA H H 1 7.88 0.002 . 1 . . . . . 95 ALA H . 26338 1 441 . 1 . 1 95 95 ALA HB1 H 1 1.699 0.005 . 1 . . . . . 95 ALA HB1 . 26338 1 442 . 1 . 1 95 95 ALA HB2 H 1 1.699 0.005 . 1 . . . . . 95 ALA HB2 . 26338 1 443 . 1 . 1 95 95 ALA HB3 H 1 1.699 0.005 . 1 . . . . . 95 ALA HB3 . 26338 1 444 . 1 . 1 95 95 ALA C C 13 178.26 0.002 . 1 . . . . . 95 ALA C . 26338 1 445 . 1 . 1 95 95 ALA CA C 13 54.983 0.062 . 1 . . . . . 95 ALA CA . 26338 1 446 . 1 . 1 95 95 ALA CB C 13 17.916 0.032 . 1 . . . . . 95 ALA CB . 26338 1 447 . 1 . 1 95 95 ALA N N 15 123.044 0.022 . 1 . . . . . 95 ALA N . 26338 1 448 . 1 . 1 96 96 PHE H H 1 8.57 0.004 . 1 . . . . . 96 PHE H . 26338 1 449 . 1 . 1 96 96 PHE C C 13 176.71 0.002 . 1 . . . . . 96 PHE C . 26338 1 450 . 1 . 1 96 96 PHE CA C 13 61.592 0.059 . 1 . . . . . 96 PHE CA . 26338 1 451 . 1 . 1 96 96 PHE CB C 13 39.635 0.054 . 1 . . . . . 96 PHE CB . 26338 1 452 . 1 . 1 96 96 PHE N N 15 118.946 0.043 . 1 . . . . . 96 PHE N . 26338 1 453 . 1 . 1 97 97 ARG H H 1 7.927 0.005 . 1 . . . . . 97 ARG H . 26338 1 454 . 1 . 1 97 97 ARG C C 13 178.664 0.032 . 1 . . . . . 97 ARG C . 26338 1 455 . 1 . 1 97 97 ARG CA C 13 58.922 0.079 . 1 . . . . . 97 ARG CA . 26338 1 456 . 1 . 1 97 97 ARG CB C 13 30.285 0.077 . 1 . . . . . 97 ARG CB . 26338 1 457 . 1 . 1 97 97 ARG N N 15 115.341 0.065 . 1 . . . . . 97 ARG N . 26338 1 458 . 1 . 1 98 98 GLU H H 1 7.482 0.004 . 1 . . . . . 98 GLU H . 26338 1 459 . 1 . 1 98 98 GLU C C 13 178.465 0.023 . 1 . . . . . 98 GLU C . 26338 1 460 . 1 . 1 98 98 GLU CA C 13 58.314 0.048 . 1 . . . . . 98 GLU CA . 26338 1 461 . 1 . 1 98 98 GLU CB C 13 29.057 0.037 . 1 . . . . . 98 GLU CB . 26338 1 462 . 1 . 1 98 98 GLU N N 15 117.728 0.063 . 1 . . . . . 98 GLU N . 26338 1 463 . 1 . 1 99 99 PHE H H 1 7.615 0.005 . 1 . . . . . 99 PHE H . 26338 1 464 . 1 . 1 99 99 PHE C C 13 176.65 0.017 . 1 . . . . . 99 PHE C . 26338 1 465 . 1 . 1 99 99 PHE CA C 13 57.555 0.005 . 1 . . . . . 99 PHE CA . 26338 1 466 . 1 . 1 99 99 PHE CB C 13 39.05 0.071 . 1 . . . . . 99 PHE CB . 26338 1 467 . 1 . 1 99 99 PHE N N 15 116.18 0.037 . 1 . . . . . 99 PHE N . 26338 1 468 . 1 . 1 100 100 ASP H H 1 7.58 0.004 . 1 . . . . . 100 ASP H . 26338 1 469 . 1 . 1 100 100 ASP C C 13 177.164 0.004 . 1 . . . . . 100 ASP C . 26338 1 470 . 1 . 1 100 100 ASP CA C 13 52.167 0.078 . 1 . . . . . 100 ASP CA . 26338 1 471 . 1 . 1 100 100 ASP CB C 13 38.678 0.066 . 1 . . . . . 100 ASP CB . 26338 1 472 . 1 . 1 100 100 ASP N N 15 119.406 0.087 . 1 . . . . . 100 ASP N . 26338 1 473 . 1 . 1 101 101 THR H H 1 7.976 0.005 . 1 . . . . . 101 THR H . 26338 1 474 . 1 . 1 101 101 THR C C 13 176.475 0.194 . 1 . . . . . 101 THR C . 26338 1 475 . 1 . 1 101 101 THR CA C 13 63.736 2.836 . 1 . . . . . 101 THR CA . 26338 1 476 . 1 . 1 101 101 THR CB C 13 68.902 0.066 . 1 . . . . . 101 THR CB . 26338 1 477 . 1 . 1 101 101 THR N N 15 118.834 0.025 . 1 . . . . . 101 THR N . 26338 1 478 . 1 . 1 102 102 ASN H H 1 8.033 0.004 . 1 . . . . . 102 ASN H . 26338 1 479 . 1 . 1 102 102 ASN C C 13 176.719 0.005 . 1 . . . . . 102 ASN C . 26338 1 480 . 1 . 1 102 102 ASN CA C 13 51.905 0.06 . 1 . . . . . 102 ASN CA . 26338 1 481 . 1 . 1 102 102 ASN CB C 13 37.345 0.055 . 1 . . . . . 102 ASN CB . 26338 1 482 . 1 . 1 102 102 ASN N N 15 115.689 0.038 . 1 . . . . . 102 ASN N . 26338 1 483 . 1 . 1 103 103 GLY H H 1 7.728 0.002 . 1 . . . . . 103 GLY H . 26338 1 484 . 1 . 1 103 103 GLY C C 13 174.91 0.002 . 1 . . . . . 103 GLY C . 26338 1 485 . 1 . 1 103 103 GLY CA C 13 47.561 0.066 . 1 . . . . . 103 GLY CA . 26338 1 486 . 1 . 1 103 103 GLY N N 15 109.419 0.027 . 1 . . . . . 103 GLY N . 26338 1 487 . 1 . 1 104 104 ASP H H 1 8.074 0.002 . 1 . . . . . 104 ASP H . 26338 1 488 . 1 . 1 104 104 ASP C C 13 177.653 0.01 . 1 . . . . . 104 ASP C . 26338 1 489 . 1 . 1 104 104 ASP CA C 13 53.438 0.121 . 1 . . . . . 104 ASP CA . 26338 1 490 . 1 . 1 104 104 ASP CB C 13 40.503 0.077 . 1 . . . . . 104 ASP CB . 26338 1 491 . 1 . 1 104 104 ASP N N 15 119.039 0.016 . 1 . . . . . 104 ASP N . 26338 1 492 . 1 . 1 105 105 GLY H H 1 10.553 0.005 . 1 . . . . . 105 GLY H . 26338 1 493 . 1 . 1 105 105 GLY C C 13 174.052 0 . 1 . . . . . 105 GLY C . 26338 1 494 . 1 . 1 105 105 GLY CA C 13 45.827 0.074 . 1 . . . . . 105 GLY CA . 26338 1 495 . 1 . 1 105 105 GLY N N 15 112.767 0.033 . 1 . . . . . 105 GLY N . 26338 1 496 . 1 . 1 106 106 ARG H H 1 7.986 0.003 . 1 . . . . . 106 ARG H . 26338 1 497 . 1 . 1 106 106 ARG C C 13 174.203 0.01 . 1 . . . . . 106 ARG C . 26338 1 498 . 1 . 1 106 106 ARG CA C 13 53.604 0.059 . 1 . . . . . 106 ARG CA . 26338 1 499 . 1 . 1 106 106 ARG CB C 13 34.663 0.08 . 1 . . . . . 106 ARG CB . 26338 1 500 . 1 . 1 106 106 ARG N N 15 118.496 0.01 . 1 . . . . . 106 ARG N . 26338 1 501 . 1 . 1 107 107 ILE H H 1 9.675 0.004 . 1 . . . . . 107 ILE H . 26338 1 502 . 1 . 1 107 107 ILE C C 13 175.473 0.006 . 1 . . . . . 107 ILE C . 26338 1 503 . 1 . 1 107 107 ILE CA C 13 59.721 0.07 . 1 . . . . . 107 ILE CA . 26338 1 504 . 1 . 1 107 107 ILE CB C 13 38.028 0.077 . 1 . . . . . 107 ILE CB . 26338 1 505 . 1 . 1 107 107 ILE N N 15 126.658 0.052 . 1 . . . . . 107 ILE N . 26338 1 506 . 1 . 1 108 108 SER H H 1 9.073 0.005 . 1 . . . . . 108 SER H . 26338 1 507 . 1 . 1 108 108 SER C C 13 175.605 0.008 . 1 . . . . . 108 SER C . 26338 1 508 . 1 . 1 108 108 SER CA C 13 56.695 0.094 . 1 . . . . . 108 SER CA . 26338 1 509 . 1 . 1 108 108 SER CB C 13 65.648 0.15 . 1 . . . . . 108 SER CB . 26338 1 510 . 1 . 1 108 108 SER N N 15 124.093 0.061 . 1 . . . . . 108 SER N . 26338 1 511 . 1 . 1 109 109 VAL H H 1 9.061 0.004 . 1 . . . . . 109 VAL H . 26338 1 512 . 1 . 1 109 109 VAL C C 13 177.559 0.002 . 1 . . . . . 109 VAL C . 26338 1 513 . 1 . 1 109 109 VAL CA C 13 66.94 0.061 . 1 . . . . . 109 VAL CA . 26338 1 514 . 1 . 1 109 109 VAL CB C 13 31.269 0.091 . 1 . . . . . 109 VAL CB . 26338 1 515 . 1 . 1 109 109 VAL N N 15 120.402 0.053 . 1 . . . . . 109 VAL N . 26338 1 516 . 1 . 1 110 110 GLY H H 1 8.531 0.006 . 1 . . . . . 110 GLY H . 26338 1 517 . 1 . 1 110 110 GLY C C 13 177.713 0.002 . 1 . . . . . 110 GLY C . 26338 1 518 . 1 . 1 110 110 GLY CA C 13 47.065 0.066 . 1 . . . . . 110 GLY CA . 26338 1 519 . 1 . 1 110 110 GLY N N 15 108.61 0.031 . 1 . . . . . 110 GLY N . 26338 1 520 . 1 . 1 111 111 GLU H H 1 7.575 0.004 . 1 . . . . . 111 GLU H . 26338 1 521 . 1 . 1 111 111 GLU C C 13 172.094 0.015 . 1 . . . . . 111 GLU C . 26338 1 522 . 1 . 1 111 111 GLU CA C 13 58.179 0.061 . 1 . . . . . 111 GLU CA . 26338 1 523 . 1 . 1 111 111 GLU CB C 13 29.741 0.09 . 1 . . . . . 111 GLU CB . 26338 1 524 . 1 . 1 111 111 GLU N N 15 123.106 0.033 . 1 . . . . . 111 GLU N . 26338 1 525 . 1 . 1 112 112 LEU H H 1 9.041 0.003 . 1 . . . . . 112 LEU H . 26338 1 526 . 1 . 1 112 112 LEU C C 13 177.896 0.021 . 1 . . . . . 112 LEU C . 26338 1 527 . 1 . 1 112 112 LEU CA C 13 57.604 0.128 . 1 . . . . . 112 LEU CA . 26338 1 528 . 1 . 1 112 112 LEU CB C 13 41.748 0.112 . 1 . . . . . 112 LEU CB . 26338 1 529 . 1 . 1 112 112 LEU N N 15 123.515 0.052 . 1 . . . . . 112 LEU N . 26338 1 530 . 1 . 1 113 113 ARG H H 1 8.486 0.004 . 1 . . . . . 113 ARG H . 26338 1 531 . 1 . 1 113 113 ARG C C 13 178.33 0.016 . 1 . . . . . 113 ARG C . 26338 1 532 . 1 . 1 113 113 ARG CA C 13 60.367 0.052 . 1 . . . . . 113 ARG CA . 26338 1 533 . 1 . 1 113 113 ARG CB C 13 30.319 0.081 . 1 . . . . . 113 ARG CB . 26338 1 534 . 1 . 1 113 113 ARG N N 15 118.556 0.053 . 1 . . . . . 113 ARG N . 26338 1 535 . 1 . 1 114 114 ALA H H 1 7.403 0.003 . 1 . . . . . 114 ALA H . 26338 1 536 . 1 . 1 114 114 ALA HB1 H 1 1.538 0 . 1 . . . . . 114 ALA HB1 . 26338 1 537 . 1 . 1 114 114 ALA HB2 H 1 1.538 0 . 1 . . . . . 114 ALA HB2 . 26338 1 538 . 1 . 1 114 114 ALA HB3 H 1 1.538 0 . 1 . . . . . 114 ALA HB3 . 26338 1 539 . 1 . 1 114 114 ALA C C 13 172.071 0.001 . 1 . . . . . 114 ALA C . 26338 1 540 . 1 . 1 114 114 ALA CA C 13 54.851 0.083 . 1 . . . . . 114 ALA CA . 26338 1 541 . 1 . 1 114 114 ALA CB C 13 18.386 0.051 . 1 . . . . . 114 ALA CB . 26338 1 542 . 1 . 1 114 114 ALA N N 15 119.432 0.057 . 1 . . . . . 114 ALA N . 26338 1 543 . 1 . 1 115 115 ALA H H 1 7.851 0.003 . 1 . . . . . 115 ALA H . 26338 1 544 . 1 . 1 115 115 ALA HB1 H 1 0.784 0 . 1 . . . . . 115 ALA HB1 . 26338 1 545 . 1 . 1 115 115 ALA HB2 H 1 0.784 0 . 1 . . . . . 115 ALA HB2 . 26338 1 546 . 1 . 1 115 115 ALA HB3 H 1 0.784 0 . 1 . . . . . 115 ALA HB3 . 26338 1 547 . 1 . 1 115 115 ALA C C 13 179.459 0.012 . 1 . . . . . 115 ALA C . 26338 1 548 . 1 . 1 115 115 ALA CA C 13 54.582 0.091 . 1 . . . . . 115 ALA CA . 26338 1 549 . 1 . 1 115 115 ALA CB C 13 17.649 0.119 . 1 . . . . . 115 ALA CB . 26338 1 550 . 1 . 1 115 115 ALA N N 15 121.838 0.032 . 1 . . . . . 115 ALA N . 26338 1 551 . 1 . 1 116 116 LEU H H 1 8.446 0.004 . 1 . . . . . 116 LEU H . 26338 1 552 . 1 . 1 116 116 LEU C C 13 179.125 0 . 1 . . . . . 116 LEU C . 26338 1 553 . 1 . 1 116 116 LEU CA C 13 57.815 0.086 . 1 . . . . . 116 LEU CA . 26338 1 554 . 1 . 1 116 116 LEU CB C 13 41.518 0.022 . 1 . . . . . 116 LEU CB . 26338 1 555 . 1 . 1 116 116 LEU N N 15 116.349 0.047 . 1 . . . . . 116 LEU N . 26338 1 556 . 1 . 1 117 117 LYS C C 13 178.936 0.008 . 1 . . . . . 117 LYS C . 26338 1 557 . 1 . 1 117 117 LYS CA C 13 59.194 0.078 . 1 . . . . . 117 LYS CA . 26338 1 558 . 1 . 1 117 117 LYS CB C 13 32.115 0.09 . 1 . . . . . 117 LYS CB . 26338 1 559 . 1 . 1 118 118 ALA H H 1 7.495 0.003 . 1 . . . . . 118 ALA H . 26338 1 560 . 1 . 1 118 118 ALA C C 13 179.598 0.002 . 1 . . . . . 118 ALA C . 26338 1 561 . 1 . 1 118 118 ALA CA C 13 54.642 0.09 . 1 . . . . . 118 ALA CA . 26338 1 562 . 1 . 1 118 118 ALA CB C 13 18.721 0.085 . 1 . . . . . 118 ALA CB . 26338 1 563 . 1 . 1 118 118 ALA N N 15 121.069 0.063 . 1 . . . . . 118 ALA N . 26338 1 564 . 1 . 1 119 119 LEU H H 1 8.149 0.004 . 1 . . . . . 119 LEU H . 26338 1 565 . 1 . 1 119 119 LEU C C 13 178.561 0.001 . 1 . . . . . 119 LEU C . 26338 1 566 . 1 . 1 119 119 LEU CA C 13 57.091 0.047 . 1 . . . . . 119 LEU CA . 26338 1 567 . 1 . 1 119 119 LEU CB C 13 43.562 0.012 . 1 . . . . . 119 LEU CB . 26338 1 568 . 1 . 1 119 119 LEU N N 15 116.968 0.087 . 1 . . . . . 119 LEU N . 26338 1 569 . 1 . 1 120 120 LEU H H 1 8.436 0.007 . 1 . . . . . 120 LEU H . 26338 1 570 . 1 . 1 120 120 LEU C C 13 178.426 0.001 . 1 . . . . . 120 LEU C . 26338 1 571 . 1 . 1 120 120 LEU CA C 13 55.009 0.114 . 1 . . . . . 120 LEU CA . 26338 1 572 . 1 . 1 120 120 LEU CB C 13 43.146 0.029 . 1 . . . . . 120 LEU CB . 26338 1 573 . 1 . 1 120 120 LEU N N 15 116.262 0.127 . 1 . . . . . 120 LEU N . 26338 1 574 . 1 . 1 121 121 GLY H H 1 7.803 0.005 . 1 . . . . . 121 GLY H . 26338 1 575 . 1 . 1 121 121 GLY CA C 13 45.959 0.03 . 1 . . . . . 121 GLY CA . 26338 1 576 . 1 . 1 121 121 GLY N N 15 108.574 0.056 . 1 . . . . . 121 GLY N . 26338 1 577 . 1 . 1 127 127 ARG C C 13 178.84 0.007 . 1 . . . . . 127 ARG C . 26338 1 578 . 1 . 1 127 127 ARG CA C 13 58.879 0.132 . 1 . . . . . 127 ARG CA . 26338 1 579 . 1 . 1 127 127 ARG CB C 13 29.435 0 . 1 . . . . . 127 ARG CB . 26338 1 580 . 1 . 1 128 128 GLU H H 1 7.948 0.002 . 1 . . . . . 128 GLU H . 26338 1 581 . 1 . 1 128 128 GLU C C 13 176.924 0.005 . 1 . . . . . 128 GLU C . 26338 1 582 . 1 . 1 128 128 GLU CA C 13 58.479 0.091 . 1 . . . . . 128 GLU CA . 26338 1 583 . 1 . 1 128 128 GLU CB C 13 30.346 0 . 1 . . . . . 128 GLU CB . 26338 1 584 . 1 . 1 128 128 GLU N N 15 119.407 0.037 . 1 . . . . . 128 GLU N . 26338 1 585 . 1 . 1 129 129 VAL H H 1 8.076 0.001 . 1 . . . . . 129 VAL H . 26338 1 586 . 1 . 1 129 129 VAL C C 13 176.964 0.004 . 1 . . . . . 129 VAL C . 26338 1 587 . 1 . 1 129 129 VAL CA C 13 66.889 0.044 . 1 . . . . . 129 VAL CA . 26338 1 588 . 1 . 1 129 129 VAL CB C 13 30.824 0.185 . 1 . . . . . 129 VAL CB . 26338 1 589 . 1 . 1 129 129 VAL N N 15 120.374 0.01 . 1 . . . . . 129 VAL N . 26338 1 590 . 1 . 1 130 130 ASP H H 1 8.442 0.002 . 1 . . . . . 130 ASP H . 26338 1 591 . 1 . 1 130 130 ASP C C 13 179.317 0.007 . 1 . . . . . 130 ASP C . 26338 1 592 . 1 . 1 130 130 ASP CA C 13 57.789 0.072 . 1 . . . . . 130 ASP CA . 26338 1 593 . 1 . 1 130 130 ASP CB C 13 40.13 0.032 . 1 . . . . . 130 ASP CB . 26338 1 594 . 1 . 1 130 130 ASP N N 15 120.137 0.046 . 1 . . . . . 130 ASP N . 26338 1 595 . 1 . 1 131 131 GLU H H 1 7.821 0.002 . 1 . . . . . 131 GLU H . 26338 1 596 . 1 . 1 131 131 GLU C C 13 179.282 0.009 . 1 . . . . . 131 GLU C . 26338 1 597 . 1 . 1 131 131 GLU CA C 13 59.302 0.029 . 1 . . . . . 131 GLU CA . 26338 1 598 . 1 . 1 131 131 GLU CB C 13 29.618 0.014 . 1 . . . . . 131 GLU CB . 26338 1 599 . 1 . 1 131 131 GLU N N 15 119.51 0.021 . 1 . . . . . 131 GLU N . 26338 1 600 . 1 . 1 132 132 ILE H H 1 7.804 0.004 . 1 . . . . . 132 ILE H . 26338 1 601 . 1 . 1 132 132 ILE C C 13 178.198 0.001 . 1 . . . . . 132 ILE C . 26338 1 602 . 1 . 1 132 132 ILE CA C 13 65.11 0.095 . 1 . . . . . 132 ILE CA . 26338 1 603 . 1 . 1 132 132 ILE CB C 13 38.046 0.01 . 1 . . . . . 132 ILE CB . 26338 1 604 . 1 . 1 132 132 ILE N N 15 121.457 0.093 . 1 . . . . . 132 ILE N . 26338 1 605 . 1 . 1 133 133 LEU H H 1 8.461 0.004 . 1 . . . . . 133 LEU H . 26338 1 606 . 1 . 1 133 133 LEU C C 13 178.315 0.023 . 1 . . . . . 133 LEU C . 26338 1 607 . 1 . 1 133 133 LEU CA C 13 58.121 0.084 . 1 . . . . . 133 LEU CA . 26338 1 608 . 1 . 1 133 133 LEU CB C 13 41.275 0.049 . 1 . . . . . 133 LEU CB . 26338 1 609 . 1 . 1 133 133 LEU N N 15 119.588 0.06 . 1 . . . . . 133 LEU N . 26338 1 610 . 1 . 1 134 134 GLN H H 1 7.716 0.004 . 1 . . . . . 134 GLN H . 26338 1 611 . 1 . 1 134 134 GLN C C 13 177.504 0.007 . 1 . . . . . 134 GLN C . 26338 1 612 . 1 . 1 134 134 GLN CA C 13 58.402 0.042 . 1 . . . . . 134 GLN CA . 26338 1 613 . 1 . 1 134 134 GLN CB C 13 28.496 0.045 . 1 . . . . . 134 GLN CB . 26338 1 614 . 1 . 1 134 134 GLN N N 15 115.549 0.091 . 1 . . . . . 134 GLN N . 26338 1 615 . 1 . 1 135 135 ASP H H 1 7.552 0.002 . 1 . . . . . 135 ASP H . 26338 1 616 . 1 . 1 135 135 ASP C C 13 177.576 0.006 . 1 . . . . . 135 ASP C . 26338 1 617 . 1 . 1 135 135 ASP CA C 13 55.854 0.056 . 1 . . . . . 135 ASP CA . 26338 1 618 . 1 . 1 135 135 ASP CB C 13 42.245 0.043 . 1 . . . . . 135 ASP CB . 26338 1 619 . 1 . 1 135 135 ASP N N 15 117.226 0.049 . 1 . . . . . 135 ASP N . 26338 1 620 . 1 . 1 136 136 VAL H H 1 7.92 0.004 . 1 . . . . . 136 VAL H . 26338 1 621 . 1 . 1 136 136 VAL C C 13 176.499 0.028 . 1 . . . . . 136 VAL C . 26338 1 622 . 1 . 1 136 136 VAL CA C 13 62.774 0.105 . 1 . . . . . 136 VAL CA . 26338 1 623 . 1 . 1 136 136 VAL CB C 13 32.809 0.14 . 1 . . . . . 136 VAL CB . 26338 1 624 . 1 . 1 136 136 VAL N N 15 113.985 0.036 . 1 . . . . . 136 VAL N . 26338 1 625 . 1 . 1 137 137 ASP H H 1 8.206 0.002 . 1 . . . . . 137 ASP H . 26338 1 626 . 1 . 1 137 137 ASP C C 13 176.808 0.008 . 1 . . . . . 137 ASP C . 26338 1 627 . 1 . 1 137 137 ASP CA C 13 52.825 0.09 . 1 . . . . . 137 ASP CA . 26338 1 628 . 1 . 1 137 137 ASP CB C 13 39.325 0.048 . 1 . . . . . 137 ASP CB . 26338 1 629 . 1 . 1 137 137 ASP N N 15 119.902 0.074 . 1 . . . . . 137 ASP N . 26338 1 630 . 1 . 1 138 138 LEU H H 1 7.967 0.003 . 1 . . . . . 138 LEU H . 26338 1 631 . 1 . 1 138 138 LEU C C 13 178.611 0.006 . 1 . . . . . 138 LEU C . 26338 1 632 . 1 . 1 138 138 LEU CA C 13 57.191 0.061 . 1 . . . . . 138 LEU CA . 26338 1 633 . 1 . 1 138 138 LEU CB C 13 42.3 0.081 . 1 . . . . . 138 LEU CB . 26338 1 634 . 1 . 1 138 138 LEU N N 15 126.909 0.057 . 1 . . . . . 138 LEU N . 26338 1 635 . 1 . 1 139 139 ASN H H 1 8.099 0.003 . 1 . . . . . 139 ASN H . 26338 1 636 . 1 . 1 139 139 ASN C C 13 176.751 0.005 . 1 . . . . . 139 ASN C . 26338 1 637 . 1 . 1 139 139 ASN CA C 13 51.871 0.089 . 1 . . . . . 139 ASN CA . 26338 1 638 . 1 . 1 139 139 ASN CB C 13 37.442 0.033 . 1 . . . . . 139 ASN CB . 26338 1 639 . 1 . 1 139 139 ASN N N 15 112.843 0.038 . 1 . . . . . 139 ASN N . 26338 1 640 . 1 . 1 140 140 GLY H H 1 7.582 0.002 . 1 . . . . . 140 GLY H . 26338 1 641 . 1 . 1 140 140 GLY C C 13 174.924 0.012 . 1 . . . . . 140 GLY C . 26338 1 642 . 1 . 1 140 140 GLY CA C 13 47.6 0.063 . 1 . . . . . 140 GLY CA . 26338 1 643 . 1 . 1 140 140 GLY N N 15 109.146 0.03 . 1 . . . . . 140 GLY N . 26338 1 644 . 1 . 1 141 141 ASP H H 1 8.075 0.002 . 1 . . . . . 141 ASP H . 26338 1 645 . 1 . 1 141 141 ASP C C 13 177.16 0.006 . 1 . . . . . 141 ASP C . 26338 1 646 . 1 . 1 141 141 ASP CA C 13 53.44 0.087 . 1 . . . . . 141 ASP CA . 26338 1 647 . 1 . 1 141 141 ASP CB C 13 40.454 0.048 . 1 . . . . . 141 ASP CB . 26338 1 648 . 1 . 1 141 141 ASP N N 15 119.026 0.024 . 1 . . . . . 141 ASP N . 26338 1 649 . 1 . 1 142 142 GLY H H 1 10.472 0.004 . 1 . . . . . 142 GLY H . 26338 1 650 . 1 . 1 142 142 GLY C C 13 172.572 0.027 . 1 . . . . . 142 GLY C . 26338 1 651 . 1 . 1 142 142 GLY CA C 13 45.78 0.045 . 1 . . . . . 142 GLY CA . 26338 1 652 . 1 . 1 142 142 GLY N N 15 113.254 0.03 . 1 . . . . . 142 GLY N . 26338 1 653 . 1 . 1 143 143 LEU H H 1 7.93 0.003 . 1 . . . . . 143 LEU H . 26338 1 654 . 1 . 1 143 143 LEU C C 13 175.844 0.007 . 1 . . . . . 143 LEU C . 26338 1 655 . 1 . 1 143 143 LEU CA C 13 52.529 0.042 . 1 . . . . . 143 LEU CA . 26338 1 656 . 1 . 1 143 143 LEU CB C 13 46.304 0.097 . 1 . . . . . 143 LEU CB . 26338 1 657 . 1 . 1 143 143 LEU N N 15 119.034 0.026 . 1 . . . . . 143 LEU N . 26338 1 658 . 1 . 1 144 144 VAL H H 1 9.377 0.003 . 1 . . . . . 144 VAL H . 26338 1 659 . 1 . 1 144 144 VAL C C 13 176.051 0.004 . 1 . . . . . 144 VAL C . 26338 1 660 . 1 . 1 144 144 VAL CA C 13 61.445 0.084 . 1 . . . . . 144 VAL CA . 26338 1 661 . 1 . 1 144 144 VAL CB C 13 32.819 0.056 . 1 . . . . . 144 VAL CB . 26338 1 662 . 1 . 1 144 144 VAL N N 15 125.196 0.047 . 1 . . . . . 144 VAL N . 26338 1 663 . 1 . 1 145 145 ASP H H 1 9.021 0.003 . 1 . . . . . 145 ASP H . 26338 1 664 . 1 . 1 145 145 ASP C C 13 176 0.01 . 1 . . . . . 145 ASP C . 26338 1 665 . 1 . 1 145 145 ASP CA C 13 52.355 0.058 . 1 . . . . . 145 ASP CA . 26338 1 666 . 1 . 1 145 145 ASP CB C 13 41.512 0.031 . 1 . . . . . 145 ASP CB . 26338 1 667 . 1 . 1 145 145 ASP N N 15 128.438 0.067 . 1 . . . . . 145 ASP N . 26338 1 668 . 1 . 1 146 146 PHE H H 1 8.881 0.004 . 1 . . . . . 146 PHE H . 26338 1 669 . 1 . 1 146 146 PHE C C 13 176.534 0.006 . 1 . . . . . 146 PHE C . 26338 1 670 . 1 . 1 146 146 PHE CA C 13 62.268 0.048 . 1 . . . . . 146 PHE CA . 26338 1 671 . 1 . 1 146 146 PHE CB C 13 38.656 0.051 . 1 . . . . . 146 PHE CB . 26338 1 672 . 1 . 1 146 146 PHE N N 15 118.677 0.025 . 1 . . . . . 146 PHE N . 26338 1 673 . 1 . 1 147 147 GLU H H 1 8.166 0.002 . 1 . . . . . 147 GLU H . 26338 1 674 . 1 . 1 147 147 GLU C C 13 172.261 0.009 . 1 . . . . . 147 GLU C . 26338 1 675 . 1 . 1 147 147 GLU CA C 13 60.203 0.021 . 1 . . . . . 147 GLU CA . 26338 1 676 . 1 . 1 147 147 GLU CB C 13 29.09 0.102 . 1 . . . . . 147 GLU CB . 26338 1 677 . 1 . 1 147 147 GLU N N 15 118.572 0.069 . 1 . . . . . 147 GLU N . 26338 1 678 . 1 . 1 148 148 GLU H H 1 8.672 0.002 . 1 . . . . . 148 GLU H . 26338 1 679 . 1 . 1 148 148 GLU C C 13 179.674 0.005 . 1 . . . . . 148 GLU C . 26338 1 680 . 1 . 1 148 148 GLU CA C 13 58.619 0.032 . 1 . . . . . 148 GLU CA . 26338 1 681 . 1 . 1 148 148 GLU CB C 13 29.742 0.127 . 1 . . . . . 148 GLU CB . 26338 1 682 . 1 . 1 148 148 GLU N N 15 120.381 0.028 . 1 . . . . . 148 GLU N . 26338 1 683 . 1 . 1 149 149 PHE H H 1 8.97 0.004 . 1 . . . . . 149 PHE H . 26338 1 684 . 1 . 1 149 149 PHE C C 13 176.428 0.014 . 1 . . . . . 149 PHE C . 26338 1 685 . 1 . 1 149 149 PHE CA C 13 61.397 0.091 . 1 . . . . . 149 PHE CA . 26338 1 686 . 1 . 1 149 149 PHE CB C 13 40.069 0.071 . 1 . . . . . 149 PHE CB . 26338 1 687 . 1 . 1 149 149 PHE N N 15 123.561 0.043 . 1 . . . . . 149 PHE N . 26338 1 688 . 1 . 1 150 150 VAL H H 1 8.584 0.004 . 1 . . . . . 150 VAL H . 26338 1 689 . 1 . 1 150 150 VAL C C 13 179.252 0.003 . 1 . . . . . 150 VAL C . 26338 1 690 . 1 . 1 150 150 VAL CA C 13 67.065 0.072 . 1 . . . . . 150 VAL CA . 26338 1 691 . 1 . 1 150 150 VAL CB C 13 31.363 0.08 . 1 . . . . . 150 VAL CB . 26338 1 692 . 1 . 1 150 150 VAL N N 15 119.884 0.046 . 1 . . . . . 150 VAL N . 26338 1 693 . 1 . 1 151 151 ARG H H 1 7.595 0.004 . 1 . . . . . 151 ARG H . 26338 1 694 . 1 . 1 151 151 ARG C C 13 178.833 0.011 . 1 . . . . . 151 ARG C . 26338 1 695 . 1 . 1 151 151 ARG CA C 13 59.31 0.071 . 1 . . . . . 151 ARG CA . 26338 1 696 . 1 . 1 151 151 ARG CB C 13 29.407 0.058 . 1 . . . . . 151 ARG CB . 26338 1 697 . 1 . 1 151 151 ARG N N 15 119.507 0.057 . 1 . . . . . 151 ARG N . 26338 1 698 . 1 . 1 152 152 MET H H 1 7.849 0.005 . 1 . . . . . 152 MET H . 26338 1 699 . 1 . 1 152 152 MET C C 13 177.463 0.014 . 1 . . . . . 152 MET C . 26338 1 700 . 1 . 1 152 152 MET CA C 13 58.608 0.033 . 1 . . . . . 152 MET CA . 26338 1 701 . 1 . 1 152 152 MET CB C 13 32.876 0.075 . 1 . . . . . 152 MET CB . 26338 1 702 . 1 . 1 152 152 MET N N 15 119.46 0.032 . 1 . . . . . 152 MET N . 26338 1 703 . 1 . 1 153 153 MET H H 1 7.657 0.002 . 1 . . . . . 153 MET H . 26338 1 704 . 1 . 1 153 153 MET C C 13 177.115 0.007 . 1 . . . . . 153 MET C . 26338 1 705 . 1 . 1 153 153 MET CA C 13 54.625 0.09 . 1 . . . . . 153 MET CA . 26338 1 706 . 1 . 1 153 153 MET CB C 13 31.258 0.03 . 1 . . . . . 153 MET CB . 26338 1 707 . 1 . 1 153 153 MET N N 15 114.429 0.026 . 1 . . . . . 153 MET N . 26338 1 708 . 1 . 1 154 154 SER H H 1 7.572 0.004 . 1 . . . . . 154 SER H . 26338 1 709 . 1 . 1 154 154 SER C C 13 173.279 0.005 . 1 . . . . . 154 SER C . 26338 1 710 . 1 . 1 154 154 SER CA C 13 58.507 0.012 . 1 . . . . . 154 SER CA . 26338 1 711 . 1 . 1 154 154 SER CB C 13 63.936 0.068 . 1 . . . . . 154 SER CB . 26338 1 712 . 1 . 1 154 154 SER N N 15 115.07 0.034 . 1 . . . . . 154 SER N . 26338 1 713 . 1 . 1 155 155 ARG H H 1 7.457 0.003 . 1 . . . . . 155 ARG H . 26338 1 714 . 1 . 1 155 155 ARG C C 13 174.091 0 . 1 . . . . . 155 ARG C . 26338 1 715 . 1 . 1 155 155 ARG CA C 13 57.938 0.098 . 1 . . . . . 155 ARG CA . 26338 1 716 . 1 . 1 155 155 ARG CB C 13 31.316 0.006 . 1 . . . . . 155 ARG CB . 26338 1 717 . 1 . 1 155 155 ARG N N 15 127.331 0.034 . 1 . . . . . 155 ARG N . 26338 1 stop_ save_