data_50093 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50093 _Entry.Title ; C-terminal lobe of NOX5 EF-domain calcium loaded ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-11-28 _Entry.Accession_date 2019-11-28 _Entry.Last_release_date 2019-12-02 _Entry.Original_release_date 2019-12-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Assignment of the isolated calcium loaded C-terminal lobe of the EF-domain of NOX5' _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 Annalisa Pastore . . . 0000-0002-3047-654X 50093 2 Elisa 'Millana Fananas' . . . 0000-0003-0513-8909 50093 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . "King's College London" . 50093 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50093 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 137 50093 '15N chemical shifts' 66 50093 '1H chemical shifts' 66 50093 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2020-08-06 2019-11-28 update BMRB 'update entry citation' 50093 1 . . 2020-01-10 2019-11-28 original author 'original release' 50093 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50093 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31785178 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; On the mechanism of calcium-dependent activation of NADPH oxidase 5 (NOX5) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume 287 _Citation.Journal_issue 12 _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 2486 _Citation.Page_last 2503 _Citation.Year 2020 _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 Elisa Millana . . . . 50093 1 2 Sofia Todesca . . . . 50093 1 3 Alessandro Sicorello . . . . 50093 1 4 Laura Masino . . . . 50093 1 5 Petr Pompach . . . . 50093 1 6 Francesca Magnani . . . . 50093 1 7 Annalisa Pastore . . . . 50093 1 8 Andrea Mattevi . . . . 50093 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'calcium activation, EF-hands, enzyme, NMR, structure' 50093 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50093 _Assembly.ID 1 _Assembly.Name 'Holo protein' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'the domain bound to two calcium ions' _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 'C-lobe of EF-domqin, hNOX5beta' 1 $entity_1 . . yes native no no . . . 50093 1 2 'Ca2+, 1' 2 $entity_CA . . no native no no . . . 50093 1 3 'Ca2+, 2' 2 $entity_CA . . no native no no . . . 50093 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID Regulation 50093 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50093 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GDKLKFLFQVYDIDGSGSID PDELRTVLQSCLRESAISLP DEKLDQLTLALFESADADGN GAITFEELRDELQRFPGVME NLTISAAA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; The first leucine (DKLK) in the sequence is numbered L78 according to the protein sequence of human NOX5 isoform beta (isoform v2). Uniprot code: Q96PH1-4. ; _Entity.Polymer_author_seq_details ; The first amino acid (G) and the last three (AAA) where introduce due to cloning needs. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'C-lobe of NOX5 EF-hand' _Entity.Mutation None _Entity.EC_number 1.6.3. _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9715.906 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q96PH1-4 . NOX5beta . . . . . . . . . . . . . . 50093 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'It catalyses formation of ROS' 50093 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 77 GLY . 50093 1 2 78 ASP . 50093 1 3 79 LYS . 50093 1 4 80 LEU . 50093 1 5 81 LYS . 50093 1 6 82 PHE . 50093 1 7 83 LEU . 50093 1 8 84 PHE . 50093 1 9 85 GLN . 50093 1 10 86 VAL . 50093 1 11 87 TYR . 50093 1 12 88 ASP . 50093 1 13 89 ILE . 50093 1 14 90 ASP . 50093 1 15 91 GLY . 50093 1 16 92 SER . 50093 1 17 93 GLY . 50093 1 18 94 SER . 50093 1 19 95 ILE . 50093 1 20 96 ASP . 50093 1 21 97 PRO . 50093 1 22 98 ASP . 50093 1 23 99 GLU . 50093 1 24 100 LEU . 50093 1 25 101 ARG . 50093 1 26 102 THR . 50093 1 27 103 VAL . 50093 1 28 104 LEU . 50093 1 29 105 GLN . 50093 1 30 106 SER . 50093 1 31 107 CYS . 50093 1 32 108 LEU . 50093 1 33 109 ARG . 50093 1 34 110 GLU . 50093 1 35 111 SER . 50093 1 36 112 ALA . 50093 1 37 113 ILE . 50093 1 38 114 SER . 50093 1 39 115 LEU . 50093 1 40 116 PRO . 50093 1 41 117 ASP . 50093 1 42 118 GLU . 50093 1 43 119 LYS . 50093 1 44 120 LEU . 50093 1 45 121 ASP . 50093 1 46 122 GLN . 50093 1 47 123 LEU . 50093 1 48 124 THR . 50093 1 49 125 LEU . 50093 1 50 126 ALA . 50093 1 51 127 LEU . 50093 1 52 128 PHE . 50093 1 53 129 GLU . 50093 1 54 130 SER . 50093 1 55 131 ALA . 50093 1 56 132 ASP . 50093 1 57 133 ALA . 50093 1 58 134 ASP . 50093 1 59 135 GLY . 50093 1 60 136 ASN . 50093 1 61 137 GLY . 50093 1 62 138 ALA . 50093 1 63 139 ILE . 50093 1 64 140 THR . 50093 1 65 141 PHE . 50093 1 66 142 GLU . 50093 1 67 143 GLU . 50093 1 68 144 LEU . 50093 1 69 145 ARG . 50093 1 70 146 ASP . 50093 1 71 147 GLU . 50093 1 72 148 LEU . 50093 1 73 149 GLN . 50093 1 74 150 ARG . 50093 1 75 151 PHE . 50093 1 76 152 PRO . 50093 1 77 153 GLY . 50093 1 78 154 VAL . 50093 1 79 155 MET . 50093 1 80 156 GLU . 50093 1 81 157 ASN . 50093 1 82 158 LEU . 50093 1 83 159 THR . 50093 1 84 160 ILE . 50093 1 85 161 SER . 50093 1 86 162 ALA . 50093 1 87 163 ALA . 50093 1 88 164 ALA . 50093 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 50093 1 . ASP 2 2 50093 1 . LYS 3 3 50093 1 . LEU 4 4 50093 1 . LYS 5 5 50093 1 . PHE 6 6 50093 1 . LEU 7 7 50093 1 . PHE 8 8 50093 1 . GLN 9 9 50093 1 . VAL 10 10 50093 1 . TYR 11 11 50093 1 . ASP 12 12 50093 1 . ILE 13 13 50093 1 . ASP 14 14 50093 1 . GLY 15 15 50093 1 . SER 16 16 50093 1 . GLY 17 17 50093 1 . SER 18 18 50093 1 . ILE 19 19 50093 1 . ASP 20 20 50093 1 . PRO 21 21 50093 1 . ASP 22 22 50093 1 . GLU 23 23 50093 1 . LEU 24 24 50093 1 . ARG 25 25 50093 1 . THR 26 26 50093 1 . VAL 27 27 50093 1 . LEU 28 28 50093 1 . GLN 29 29 50093 1 . SER 30 30 50093 1 . CYS 31 31 50093 1 . LEU 32 32 50093 1 . ARG 33 33 50093 1 . GLU 34 34 50093 1 . SER 35 35 50093 1 . ALA 36 36 50093 1 . ILE 37 37 50093 1 . SER 38 38 50093 1 . LEU 39 39 50093 1 . PRO 40 40 50093 1 . ASP 41 41 50093 1 . GLU 42 42 50093 1 . LYS 43 43 50093 1 . LEU 44 44 50093 1 . ASP 45 45 50093 1 . GLN 46 46 50093 1 . LEU 47 47 50093 1 . THR 48 48 50093 1 . LEU 49 49 50093 1 . ALA 50 50 50093 1 . LEU 51 51 50093 1 . PHE 52 52 50093 1 . GLU 53 53 50093 1 . SER 54 54 50093 1 . ALA 55 55 50093 1 . ASP 56 56 50093 1 . ALA 57 57 50093 1 . ASP 58 58 50093 1 . GLY 59 59 50093 1 . ASN 60 60 50093 1 . GLY 61 61 50093 1 . ALA 62 62 50093 1 . ILE 63 63 50093 1 . THR 64 64 50093 1 . PHE 65 65 50093 1 . GLU 66 66 50093 1 . GLU 67 67 50093 1 . LEU 68 68 50093 1 . ARG 69 69 50093 1 . ASP 70 70 50093 1 . GLU 71 71 50093 1 . LEU 72 72 50093 1 . GLN 73 73 50093 1 . ARG 74 74 50093 1 . PHE 75 75 50093 1 . PRO 76 76 50093 1 . GLY 77 77 50093 1 . VAL 78 78 50093 1 . MET 79 79 50093 1 . GLU 80 80 50093 1 . ASN 81 81 50093 1 . LEU 82 82 50093 1 . THR 83 83 50093 1 . ILE 84 84 50093 1 . SER 85 85 50093 1 . ALA 86 86 50093 1 . ALA 87 87 50093 1 . ALA 88 88 50093 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 50093 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name entity_CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _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 2 _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 50093 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 50093 2 CA 'Three letter code' 50093 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 50093 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 50093 _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 . . . . . . . . . . . . . 50093 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 50093 _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' 'E. coli' . . . E. coli BL21 'BL21 (DE3) cells (Novagen)' . plasmid . . 'pET28 a+' . . 'Plasmid modified with an N-terminal 3Strep-tag(r) followed by a tobacco etch virus cleavage site.' 50093 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 50093 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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 . _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 . _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 50093 CA InChI=1S/Ca/q+2 InChI InChI 1.03 50093 CA [Ca++] SMILES CACTVS 3.341 50093 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 50093 CA [Ca+2] SMILES ACDLabs 10.04 50093 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 50093 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50093 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 50093 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50093 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 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 50093 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50093 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '13C 15N C-term lobe of NOX5 EF-hands with calcium; 50 mM Hepes buffer at pH 7.0, 25 mM NaCl, 0.5 TCEP' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'C-term lobe of hNOX5beta: residues 78-161' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 200 . . uM . . . . 50093 1 2 'HEPES pH 7' 'natural abundance' . . . . . . 50 . . mM . . . . 50093 1 3 NaCl 'natural abundance' . . . . . . 25 . . mM . . . . 50093 1 4 D2O 'natural abundance' . . . . . . 5 . . '% v/v' . . . . 50093 1 5 CaCl2 'natural abundance' . . . . . . 1 . . mM . . . . 50093 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 50093 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 25 . mM 50093 1 pH 7 . pH 50093 1 pressure 1 . atm 50093 1 temperature 300 . K 50093 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50093 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 50093 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'Data collection' 50093 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50093 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Zhengrong and Bax' . . 50093 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 50093 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50093 _Software.ID 3 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Zhengrong and Bax' . . 50093 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 50093 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50093 _Software.ID 4 _Software.Type . _Software.Name CcpNmr_Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 50093 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment and data analysis' 50093 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 50093 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details '700, 800 and 950 MHz' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '700, 800 and 950 MHz' 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 50093 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 HSQC no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50093 1 2 HNCACB no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50093 1 3 HNcoCANH no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50093 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 50093 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'We reported only the HN, CA, Cb and N' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50093 1 H 1 water protons . . . . ppm 4.775 internal direct 1.0 . . . . . 50093 1 N 15 water protons . . . . ppm 0 internal indirect 0.1013414 . . . . . 50093 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 50093 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 . _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 HSQC . . . 50093 1 2 HNCACB . . . 50093 1 3 HNcoCANH . . . 50093 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 . . 50093 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 1 1 GLY CA C 13 46.32 . . 1 . . . . . 77 GLY CA . 50093 1 2 . 1 . 1 2 2 ASP H H 1 7.68 . . 1 . . . . . 78 ASP H . 50093 1 3 . 1 . 1 2 2 ASP CA C 13 58.26 . . 1 . . . . . 78 ASP CA . 50093 1 4 . 1 . 1 2 2 ASP CB C 13 41.35 . . 1 . . . . . 78 ASP CB . 50093 1 5 . 1 . 1 2 2 ASP N N 15 120.90 . . 1 . . . . . 78 ASP N . 50093 1 6 . 1 . 1 4 4 LEU CA C 13 57.63 . . 1 . . . . . 80 LEU CA . 50093 1 7 . 1 . 1 4 4 LEU CB C 13 41.38 . . 1 . . . . . 80 LEU CB . 50093 1 8 . 1 . 1 5 5 LYS H H 1 8.03 . . 1 . . . . . 81 LYS H . 50093 1 9 . 1 . 1 5 5 LYS CA C 13 59.46 . . 1 . . . . . 81 LYS CA . 50093 1 10 . 1 . 1 5 5 LYS CB C 13 31.96 . . 1 . . . . . 81 LYS CB . 50093 1 11 . 1 . 1 5 5 LYS N N 15 119.25 . . 1 . . . . . 81 LYS N . 50093 1 12 . 1 . 1 6 6 PHE H H 1 7.67 . . 1 . . . . . 82 PHE H . 50093 1 13 . 1 . 1 6 6 PHE CA C 13 60.62 . . 1 . . . . . 82 PHE CA . 50093 1 14 . 1 . 1 6 6 PHE CB C 13 38.84 . . 1 . . . . . 82 PHE CB . 50093 1 15 . 1 . 1 6 6 PHE N N 15 118.86 . . 1 . . . . . 82 PHE N . 50093 1 16 . 1 . 1 7 7 LEU H H 1 8.05 . . 1 . . . . . 83 LEU H . 50093 1 17 . 1 . 1 7 7 LEU CA C 13 57.62 . . 1 . . . . . 83 LEU CA . 50093 1 18 . 1 . 1 7 7 LEU CB C 13 42.01 . . 1 . . . . . 83 LEU CB . 50093 1 19 . 1 . 1 7 7 LEU N N 15 119.80 . . 1 . . . . . 83 LEU N . 50093 1 20 . 1 . 1 8 8 PHE H H 1 8.39 . . 1 . . . . . 84 PHE H . 50093 1 21 . 1 . 1 8 8 PHE CA C 13 62.56 . . 1 . . . . . 84 PHE CA . 50093 1 22 . 1 . 1 8 8 PHE CB C 13 40.12 . . 1 . . . . . 84 PHE CB . 50093 1 23 . 1 . 1 8 8 PHE N N 15 118.18 . . 1 . . . . . 84 PHE N . 50093 1 24 . 1 . 1 9 9 GLN H H 1 7.68 . . 1 . . . . . 85 GLN H . 50093 1 25 . 1 . 1 9 9 GLN CA C 13 58.32 . . 1 . . . . . 85 GLN CA . 50093 1 26 . 1 . 1 9 9 GLN CB C 13 28.41 . . 1 . . . . . 85 GLN CB . 50093 1 27 . 1 . 1 9 9 GLN N N 15 114.48 . . 1 . . . . . 85 GLN N . 50093 1 28 . 1 . 1 10 10 VAL H H 1 7.54 . . 1 . . . . . 86 VAL H . 50093 1 29 . 1 . 1 10 10 VAL CA C 13 65.11 . . 1 . . . . . 86 VAL CA . 50093 1 30 . 1 . 1 10 10 VAL CB C 13 31.46 . . 1 . . . . . 86 VAL CB . 50093 1 31 . 1 . 1 10 10 VAL N N 15 117.78 . . 1 . . . . . 86 VAL N . 50093 1 32 . 1 . 1 11 11 TYR H H 1 7.47 . . 1 . . . . . 87 TYR H . 50093 1 33 . 1 . 1 11 11 TYR CA C 13 59.35 . . 1 . . . . . 87 TYR CA . 50093 1 34 . 1 . 1 11 11 TYR CB C 13 38.19 . . 1 . . . . . 87 TYR CB . 50093 1 35 . 1 . 1 11 11 TYR N N 15 115.73 . . 1 . . . . . 87 TYR N . 50093 1 36 . 1 . 1 12 12 ASP CA C 13 52.75 . . 1 . . . . . 88 ASP CA . 50093 1 37 . 1 . 1 12 12 ASP CB C 13 38.24 . . 1 . . . . . 88 ASP CB . 50093 1 38 . 1 . 1 13 13 ILE H H 1 7.66 . . 1 . . . . . 89 ILE H . 50093 1 39 . 1 . 1 13 13 ILE CA C 13 64.44 . . 1 . . . . . 89 ILE CA . 50093 1 40 . 1 . 1 13 13 ILE CB C 13 38.29 . . 1 . . . . . 89 ILE CB . 50093 1 41 . 1 . 1 13 13 ILE N N 15 122.92 . . 1 . . . . . 89 ILE N . 50093 1 42 . 1 . 1 14 14 ASP H H 1 8.10 . . 1 . . . . . 90 ASP H . 50093 1 43 . 1 . 1 14 14 ASP CA C 13 52.69 . . 1 . . . . . 90 ASP CA . 50093 1 44 . 1 . 1 14 14 ASP CB C 13 40.08 . . 1 . . . . . 90 ASP CB . 50093 1 45 . 1 . 1 14 14 ASP N N 15 116.22 . . 1 . . . . . 90 ASP N . 50093 1 46 . 1 . 1 15 15 GLY H H 1 7.89 . . 1 . . . . . 91 GLY H . 50093 1 47 . 1 . 1 15 15 GLY CA C 13 46.99 . . 1 . . . . . 91 GLY CA . 50093 1 48 . 1 . 1 15 15 GLY N N 15 109.38 . . 1 . . . . . 91 GLY N . 50093 1 49 . 1 . 1 16 16 SER H H 1 8.47 . . 1 . . . . . 92 SER H . 50093 1 50 . 1 . 1 16 16 SER CA C 13 60.07 . . 1 . . . . . 92 SER CA . 50093 1 51 . 1 . 1 16 16 SER CB C 13 65.01 . . 1 . . . . . 92 SER CB . 50093 1 52 . 1 . 1 16 16 SER N N 15 116.16 . . 1 . . . . . 92 SER N . 50093 1 53 . 1 . 1 17 17 GLY H H 1 10.95 . . 1 . . . . . 93 GLY H . 50093 1 54 . 1 . 1 17 17 GLY CA C 13 45.73 . . 1 . . . . . 93 GLY CA . 50093 1 55 . 1 . 1 17 17 GLY N N 15 116.97 . . 1 . . . . . 93 GLY N . 50093 1 56 . 1 . 1 18 18 SER H H 1 7.68 . . 1 . . . . . 94 SER H . 50093 1 57 . 1 . 1 18 18 SER CA C 13 56.86 . . 1 . . . . . 94 SER CA . 50093 1 58 . 1 . 1 18 18 SER CB C 13 65.41 . . 1 . . . . . 94 SER CB . 50093 1 59 . 1 . 1 18 18 SER N N 15 111.03 . . 1 . . . . . 94 SER N . 50093 1 60 . 1 . 1 19 19 ILE H H 1 9.95 . . 1 . . . . . 95 ILE H . 50093 1 61 . 1 . 1 19 19 ILE CA C 13 58.78 . . 1 . . . . . 95 ILE CA . 50093 1 62 . 1 . 1 19 19 ILE N N 15 128.78 . . 1 . . . . . 95 ILE N . 50093 1 63 . 1 . 1 20 20 ASP H H 1 8.93 . . 1 . . . . . 96 ASP H . 50093 1 64 . 1 . 1 20 20 ASP CA C 13 52.71 . . 1 . . . . . 96 ASP CA . 50093 1 65 . 1 . 1 20 20 ASP CB C 13 40.74 . . 1 . . . . . 96 ASP CB . 50093 1 66 . 1 . 1 20 20 ASP N N 15 130.11 . . 1 . . . . . 96 ASP N . 50093 1 67 . 1 . 1 26 26 THR H H 1 7.55 . . 1 . . . . . 102 THR H . 50093 1 68 . 1 . 1 26 26 THR CA C 13 66.91 . . 1 . . . . . 102 THR CA . 50093 1 69 . 1 . 1 26 26 THR CB C 13 68.74 . . 1 . . . . . 102 THR CB . 50093 1 70 . 1 . 1 26 26 THR N N 15 114.12 . . 1 . . . . . 102 THR N . 50093 1 71 . 1 . 1 27 27 VAL H H 1 7.85 . . 1 . . . . . 103 VAL H . 50093 1 72 . 1 . 1 27 27 VAL CA C 13 66.94 . . 1 . . . . . 103 VAL CA . 50093 1 73 . 1 . 1 27 27 VAL CB C 13 31.43 . . 1 . . . . . 103 VAL CB . 50093 1 74 . 1 . 1 27 27 VAL N N 15 123.72 . . 1 . . . . . 103 VAL N . 50093 1 75 . 1 . 1 28 28 LEU H H 1 8.51 . . 1 . . . . . 104 LEU H . 50093 1 76 . 1 . 1 28 28 LEU CA C 13 58.30 . . 1 . . . . . 104 LEU CA . 50093 1 77 . 1 . 1 28 28 LEU CB C 13 41.38 . . 1 . . . . . 104 LEU CB . 50093 1 78 . 1 . 1 28 28 LEU N N 15 120.48 . . 1 . . . . . 104 LEU N . 50093 1 79 . 1 . 1 29 29 GLN H H 1 8.66 . . 1 . . . . . 105 GLN H . 50093 1 80 . 1 . 1 29 29 GLN CA C 13 59.82 . . 1 . . . . . 105 GLN CA . 50093 1 81 . 1 . 1 29 29 GLN CB C 13 29.47 . . 1 . . . . . 105 GLN CB . 50093 1 82 . 1 . 1 29 29 GLN N N 15 117.86 . . 1 . . . . . 105 GLN N . 50093 1 83 . 1 . 1 30 30 SER H H 1 7.88 . . 1 . . . . . 106 SER H . 50093 1 84 . 1 . 1 30 30 SER CA C 13 61.87 . . 1 . . . . . 106 SER CA . 50093 1 85 . 1 . 1 30 30 SER CB C 13 63.24 . . 1 . . . . . 106 SER CB . 50093 1 86 . 1 . 1 30 30 SER N N 15 114.89 . . 1 . . . . . 106 SER N . 50093 1 87 . 1 . 1 31 31 CYS H H 1 8.19 . . 1 . . . . . 107 CYS H . 50093 1 88 . 1 . 1 31 31 CYS CA C 13 63.14 . . 1 . . . . . 107 CYS CA . 50093 1 89 . 1 . 1 31 31 CYS CB C 13 26.98 . . 1 . . . . . 107 CYS CB . 50093 1 90 . 1 . 1 31 31 CYS N N 15 120.59 . . 1 . . . . . 107 CYS N . 50093 1 91 . 1 . 1 32 32 LEU H H 1 8.44 . . 1 . . . . . 108 LEU H . 50093 1 92 . 1 . 1 32 32 LEU CA C 13 58.16 . . 1 . . . . . 108 LEU CA . 50093 1 93 . 1 . 1 32 32 LEU CB C 13 40.73 . . 1 . . . . . 108 LEU CB . 50093 1 94 . 1 . 1 32 32 LEU N N 15 120.94 . . 1 . . . . . 108 LEU N . 50093 1 95 . 1 . 1 33 33 ARG H H 1 7.95 . . 1 . . . . . 109 ARG H . 50093 1 96 . 1 . 1 33 33 ARG CA C 13 59.46 . . 1 . . . . . 109 ARG CA . 50093 1 97 . 1 . 1 33 33 ARG CB C 13 29.99 . . 1 . . . . . 109 ARG CB . 50093 1 98 . 1 . 1 33 33 ARG N N 15 119.92 . . 1 . . . . . 109 ARG N . 50093 1 99 . 1 . 1 34 34 GLU H H 1 8.02 . . 1 . . . . . 110 GLU H . 50093 1 100 . 1 . 1 34 34 GLU CA C 13 58.75 . . 1 . . . . . 110 GLU CA . 50093 1 101 . 1 . 1 34 34 GLU CB C 13 29.54 . . 1 . . . . . 110 GLU CB . 50093 1 102 . 1 . 1 34 34 GLU N N 15 119.85 . . 1 . . . . . 110 GLU N . 50093 1 103 . 1 . 1 35 35 SER H H 1 7.56 . . 1 . . . . . 111 SER H . 50093 1 104 . 1 . 1 35 35 SER CA C 13 58.77 . . 1 . . . . . 111 SER CA . 50093 1 105 . 1 . 1 35 35 SER CB C 13 64.43 . . 1 . . . . . 111 SER CB . 50093 1 106 . 1 . 1 35 35 SER N N 15 114.10 . . 1 . . . . . 111 SER N . 50093 1 107 . 1 . 1 36 36 ALA H H 1 8.03 . . 1 . . . . . 112 ALA H . 50093 1 108 . 1 . 1 36 36 ALA CA C 13 53.21 . . 1 . . . . . 112 ALA CA . 50093 1 109 . 1 . 1 36 36 ALA CB C 13 17.01 . . 1 . . . . . 112 ALA CB . 50093 1 110 . 1 . 1 36 36 ALA N N 15 121.32 . . 1 . . . . . 112 ALA N . 50093 1 111 . 1 . 1 37 37 ILE H H 1 7.88 . . 1 . . . . . 113 ILE H . 50093 1 112 . 1 . 1 37 37 ILE CA C 13 60.74 . . 1 . . . . . 113 ILE CA . 50093 1 113 . 1 . 1 37 37 ILE CB C 13 39.47 . . 1 . . . . . 113 ILE CB . 50093 1 114 . 1 . 1 37 37 ILE N N 15 118.91 . . 1 . . . . . 113 ILE N . 50093 1 115 . 1 . 1 38 38 SER H H 1 8.32 . . 1 . . . . . 114 SER H . 50093 1 116 . 1 . 1 38 38 SER CA C 13 56.99 . . 1 . . . . . 114 SER CA . 50093 1 117 . 1 . 1 38 38 SER CB C 13 63.81 . . 1 . . . . . 114 SER CB . 50093 1 118 . 1 . 1 38 38 SER N N 15 121.26 . . 1 . . . . . 114 SER N . 50093 1 119 . 1 . 1 39 39 LEU H H 1 8.53 . . 1 . . . . . 115 LEU H . 50093 1 120 . 1 . 1 39 39 LEU CA C 13 52.02 . . 1 . . . . . 115 LEU CA . 50093 1 121 . 1 . 1 39 39 LEU CB C 13 44.23 . . 1 . . . . . 115 LEU CB . 50093 1 122 . 1 . 1 39 39 LEU N N 15 126.12 . . 1 . . . . . 115 LEU N . 50093 1 123 . 1 . 1 40 40 PRO CA C 13 62.54 . . 1 . . . . . 116 PRO CA . 50093 1 124 . 1 . 1 40 40 PRO CB C 13 32.55 . . 1 . . . . . 116 PRO CB . 50093 1 125 . 1 . 1 41 41 ASP H H 1 8.83 . . 1 . . . . . 117 ASP H . 50093 1 126 . 1 . 1 41 41 ASP CA C 13 58.38 . . 1 . . . . . 117 ASP CA . 50093 1 127 . 1 . 1 41 41 ASP CB C 13 40.42 . . 1 . . . . . 117 ASP CB . 50093 1 128 . 1 . 1 41 41 ASP N N 15 124.14 . . 1 . . . . . 117 ASP N . 50093 1 129 . 1 . 1 42 42 GLU H H 1 9.25 . . 1 . . . . . 118 GLU H . 50093 1 130 . 1 . 1 42 42 GLU CA C 13 59.67 . . 1 . . . . . 118 GLU CA . 50093 1 131 . 1 . 1 42 42 GLU CB C 13 28.83 . . 1 . . . . . 118 GLU CB . 50093 1 132 . 1 . 1 42 42 GLU N N 15 117.12 . . 1 . . . . . 118 GLU N . 50093 1 133 . 1 . 1 43 43 LYS H H 1 7.09 . . 1 . . . . . 119 LYS H . 50093 1 134 . 1 . 1 43 43 LYS CA C 13 57.56 . . 1 . . . . . 119 LYS CA . 50093 1 135 . 1 . 1 43 43 LYS CB C 13 32.11 . . 1 . . . . . 119 LYS CB . 50093 1 136 . 1 . 1 43 43 LYS N N 15 118.51 . . 1 . . . . . 119 LYS N . 50093 1 137 . 1 . 1 44 44 LEU H H 1 8.01 . . 1 . . . . . 120 LEU H . 50093 1 138 . 1 . 1 44 44 LEU CA C 13 58.27 . . 1 . . . . . 120 LEU CA . 50093 1 139 . 1 . 1 44 44 LEU CB C 13 40.88 . . 1 . . . . . 120 LEU CB . 50093 1 140 . 1 . 1 44 44 LEU N N 15 122.59 . . 1 . . . . . 120 LEU N . 50093 1 141 . 1 . 1 45 45 ASP H H 1 8.68 . . 1 . . . . . 121 ASP H . 50093 1 142 . 1 . 1 45 45 ASP CA C 13 58.30 . . 1 . . . . . 121 ASP CA . 50093 1 143 . 1 . 1 45 45 ASP CB C 13 40.01 . . 1 . . . . . 121 ASP CB . 50093 1 144 . 1 . 1 45 45 ASP N N 15 122.76 . . 1 . . . . . 121 ASP N . 50093 1 145 . 1 . 1 46 46 GLN H H 1 7.45 . . 1 . . . . . 122 GLN H . 50093 1 146 . 1 . 1 46 46 GLN CA C 13 59.46 . . 1 . . . . . 122 GLN CA . 50093 1 147 . 1 . 1 46 46 GLN CB C 13 28.26 . . 1 . . . . . 122 GLN CB . 50093 1 148 . 1 . 1 46 46 GLN N N 15 119.06 . . 1 . . . . . 122 GLN N . 50093 1 149 . 1 . 1 47 47 LEU H H 1 8.29 . . 1 . . . . . 123 LEU H . 50093 1 150 . 1 . 1 47 47 LEU CA C 13 58.22 . . 1 . . . . . 123 LEU CA . 50093 1 151 . 1 . 1 47 47 LEU CB C 13 42.62 . . 1 . . . . . 123 LEU CB . 50093 1 152 . 1 . 1 47 47 LEU N N 15 121.55 . . 1 . . . . . 123 LEU N . 50093 1 153 . 1 . 1 49 49 LEU H H 1 7.68 . . 1 . . . . . 125 LEU H . 50093 1 154 . 1 . 1 49 49 LEU CA C 13 58.24 . . 1 . . . . . 125 LEU CA . 50093 1 155 . 1 . 1 49 49 LEU CB C 13 41.54 . . 1 . . . . . 125 LEU CB . 50093 1 156 . 1 . 1 49 49 LEU N N 15 120.43 . . 1 . . . . . 125 LEU N . 50093 1 157 . 1 . 1 50 50 ALA H H 1 7.83 . . 1 . . . . . 126 ALA H . 50093 1 158 . 1 . 1 50 50 ALA CA C 13 55.12 . . 1 . . . . . 126 ALA CA . 50093 1 159 . 1 . 1 50 50 ALA CB C 13 18.28 . . 1 . . . . . 126 ALA CB . 50093 1 160 . 1 . 1 50 50 ALA N N 15 121.11 . . 1 . . . . . 126 ALA N . 50093 1 161 . 1 . 1 51 51 LEU H H 1 8.30 . . 1 . . . . . 127 LEU H . 50093 1 162 . 1 . 1 51 51 LEU CA C 13 58.20 . . 1 . . . . . 127 LEU CA . 50093 1 163 . 1 . 1 51 51 LEU CB C 13 41.38 . . 1 . . . . . 127 LEU CB . 50093 1 164 . 1 . 1 51 51 LEU N N 15 119.97 . . 1 . . . . . 127 LEU N . 50093 1 165 . 1 . 1 52 52 PHE H H 1 8.68 . . 1 . . . . . 128 PHE H . 50093 1 166 . 1 . 1 52 52 PHE CA C 13 62.57 . . 1 . . . . . 128 PHE CA . 50093 1 167 . 1 . 1 52 52 PHE CB C 13 39.49 . . 1 . . . . . 128 PHE CB . 50093 1 168 . 1 . 1 52 52 PHE N N 15 120.41 . . 1 . . . . . 128 PHE N . 50093 1 169 . 1 . 1 53 53 GLU H H 1 8.09 . . 1 . . . . . 129 GLU H . 50093 1 170 . 1 . 1 53 53 GLU CA C 13 59.40 . . 1 . . . . . 129 GLU CA . 50093 1 171 . 1 . 1 53 53 GLU CB C 13 29.51 . . 1 . . . . . 129 GLU CB . 50093 1 172 . 1 . 1 53 53 GLU N N 15 115.08 . . 1 . . . . . 129 GLU N . 50093 1 173 . 1 . 1 54 54 SER H H 1 7.36 . . 1 . . . . . 130 SER H . 50093 1 174 . 1 . 1 54 54 SER CA C 13 60.69 . . 1 . . . . . 130 SER CA . 50093 1 175 . 1 . 1 54 54 SER CB C 13 63.21 . . 1 . . . . . 130 SER CB . 50093 1 176 . 1 . 1 54 54 SER N N 15 111.02 . . 1 . . . . . 130 SER N . 50093 1 177 . 1 . 1 55 55 ALA H H 1 8.02 . . 1 . . . . . 131 ALA H . 50093 1 178 . 1 . 1 55 55 ALA CA C 13 52.62 . . 1 . . . . . 131 ALA CA . 50093 1 179 . 1 . 1 55 55 ALA CB C 13 18.95 . . 1 . . . . . 131 ALA CB . 50093 1 180 . 1 . 1 55 55 ALA N N 15 119.22 . . 1 . . . . . 131 ALA N . 50093 1 181 . 1 . 1 56 56 ASP H H 1 7.77 . . 1 . . . . . 132 ASP H . 50093 1 182 . 1 . 1 56 56 ASP CA C 13 53.10 . . 1 . . . . . 132 ASP CA . 50093 1 183 . 1 . 1 56 56 ASP CB C 13 38.32 . . 1 . . . . . 132 ASP CB . 50093 1 184 . 1 . 1 56 56 ASP N N 15 116.32 . . 1 . . . . . 132 ASP N . 50093 1 185 . 1 . 1 57 57 ALA H H 1 7.93 . . 1 . . . . . 133 ALA H . 50093 1 186 . 1 . 1 57 57 ALA CA C 13 55.19 . . 1 . . . . . 133 ALA CA . 50093 1 187 . 1 . 1 57 57 ALA CB C 13 19.43 . . 1 . . . . . 133 ALA CB . 50093 1 188 . 1 . 1 57 57 ALA N N 15 131.12 . . 1 . . . . . 133 ALA N . 50093 1 189 . 1 . 1 58 58 ASP H H 1 7.99 . . 1 . . . . . 134 ASP H . 50093 1 190 . 1 . 1 58 58 ASP CA C 13 52.74 . . 1 . . . . . 134 ASP CA . 50093 1 191 . 1 . 1 58 58 ASP CB C 13 39.49 . . 1 . . . . . 134 ASP CB . 50093 1 192 . 1 . 1 58 58 ASP N N 15 112.83 . . 1 . . . . . 134 ASP N . 50093 1 193 . 1 . 1 59 59 GLY H H 1 7.77 . . 1 . . . . . 135 GLY H . 50093 1 194 . 1 . 1 59 59 GLY CA C 13 47.21 . . 1 . . . . . 135 GLY CA . 50093 1 195 . 1 . 1 59 59 GLY N N 15 108.91 . . 1 . . . . . 135 GLY N . 50093 1 196 . 1 . 1 60 60 ASN H H 1 8.10 . . 1 . . . . . 136 ASN H . 50093 1 197 . 1 . 1 60 60 ASN CA C 13 52.69 . . 1 . . . . . 136 ASN CA . 50093 1 198 . 1 . 1 60 60 ASN CB C 13 38.19 . . 1 . . . . . 136 ASN CB . 50093 1 199 . 1 . 1 60 60 ASN N N 15 118.61 . . 1 . . . . . 136 ASN N . 50093 1 200 . 1 . 1 61 61 GLY H H 1 10.78 . . 1 . . . . . 137 GLY H . 50093 1 201 . 1 . 1 61 61 GLY CA C 13 45.86 . . 1 . . . . . 137 GLY CA . 50093 1 202 . 1 . 1 61 61 GLY N N 15 113.69 . . 1 . . . . . 137 GLY N . 50093 1 203 . 1 . 1 62 62 ALA H H 1 7.67 . . 1 . . . . . 138 ALA H . 50093 1 204 . 1 . 1 62 62 ALA CA C 13 51.31 . . 1 . . . . . 138 ALA CA . 50093 1 205 . 1 . 1 62 62 ALA CB C 13 22.48 . . 1 . . . . . 138 ALA CB . 50093 1 206 . 1 . 1 62 62 ALA N N 15 122.03 . . 1 . . . . . 138 ALA N . 50093 1 207 . 1 . 1 63 63 ILE H H 1 9.34 . . 1 . . . . . 139 ILE H . 50093 1 208 . 1 . 1 63 63 ILE CA C 13 59.62 . . 1 . . . . . 139 ILE CA . 50093 1 209 . 1 . 1 63 63 ILE CB C 13 38.75 . . 1 . . . . . 139 ILE CB . 50093 1 210 . 1 . 1 63 63 ILE N N 15 125.89 . . 1 . . . . . 139 ILE N . 50093 1 211 . 1 . 1 64 64 THR H H 1 9.16 . . 1 . . . . . 140 THR H . 50093 1 212 . 1 . 1 64 64 THR CA C 13 61.11 . . 1 . . . . . 140 THR CA . 50093 1 213 . 1 . 1 64 64 THR CB C 13 71.11 . . 1 . . . . . 140 THR CB . 50093 1 214 . 1 . 1 64 64 THR N N 15 120.12 . . 1 . . . . . 140 THR N . 50093 1 215 . 1 . 1 65 65 PHE H H 1 9.00 . . 1 . . . . . 141 PHE H . 50093 1 216 . 1 . 1 65 65 PHE CA C 13 62.45 . . 1 . . . . . 141 PHE CA . 50093 1 217 . 1 . 1 65 65 PHE CB C 13 38.26 . . 1 . . . . . 141 PHE CB . 50093 1 218 . 1 . 1 65 65 PHE N N 15 122.10 . . 1 . . . . . 141 PHE N . 50093 1 219 . 1 . 1 66 66 GLU H H 1 8.80 . . 1 . . . . . 142 GLU H . 50093 1 220 . 1 . 1 66 66 GLU CA C 13 61.05 . . 1 . . . . . 142 GLU CA . 50093 1 221 . 1 . 1 66 66 GLU CB C 13 28.35 . . 1 . . . . . 142 GLU CB . 50093 1 222 . 1 . 1 66 66 GLU N N 15 117.09 . . 1 . . . . . 142 GLU N . 50093 1 223 . 1 . 1 67 67 GLU H H 1 7.36 . . 1 . . . . . 143 GLU H . 50093 1 224 . 1 . 1 67 67 GLU CA C 13 58.69 . . 1 . . . . . 143 GLU CA . 50093 1 225 . 1 . 1 67 67 GLU CB C 13 29.74 . . 1 . . . . . 143 GLU CB . 50093 1 226 . 1 . 1 67 67 GLU N N 15 117.73 . . 1 . . . . . 143 GLU N . 50093 1 227 . 1 . 1 68 68 LEU H H 1 8.25 . . 1 . . . . . 144 LEU H . 50093 1 228 . 1 . 1 68 68 LEU CA C 13 58.14 . . 1 . . . . . 144 LEU CA . 50093 1 229 . 1 . 1 68 68 LEU CB C 13 41.28 . . 1 . . . . . 144 LEU CB . 50093 1 230 . 1 . 1 68 68 LEU N N 15 121.65 . . 1 . . . . . 144 LEU N . 50093 1 231 . 1 . 1 73 73 GLN CA C 13 58.19 . . 1 . . . . . 149 GLN CA . 50093 1 232 . 1 . 1 73 73 GLN CB C 13 28.29 . . 1 . . . . . 149 GLN CB . 50093 1 233 . 1 . 1 74 74 ARG H H 1 7.55 . . 1 . . . . . 150 ARG H . 50093 1 234 . 1 . 1 74 74 ARG CA C 13 57.55 . . 1 . . . . . 150 ARG CA . 50093 1 235 . 1 . 1 74 74 ARG CB C 13 31.27 . . 1 . . . . . 150 ARG CB . 50093 1 236 . 1 . 1 74 74 ARG N N 15 117.35 . . 1 . . . . . 150 ARG N . 50093 1 237 . 1 . 1 80 80 GLU CA C 13 58.80 . . 1 . . . . . 156 GLU CA . 50093 1 238 . 1 . 1 80 80 GLU CB C 13 29.52 . . 1 . . . . . 156 GLU CB . 50093 1 239 . 1 . 1 81 81 ASN H H 1 7.88 . . 1 . . . . . 157 ASN H . 50093 1 240 . 1 . 1 81 81 ASN CA C 13 54.46 . . 1 . . . . . 157 ASN CA . 50093 1 241 . 1 . 1 81 81 ASN CB C 13 38.88 . . 1 . . . . . 157 ASN CB . 50093 1 242 . 1 . 1 81 81 ASN N N 15 116.31 . . 1 . . . . . 157 ASN N . 50093 1 243 . 1 . 1 82 82 LEU H H 1 7.77 . . 1 . . . . . 158 LEU H . 50093 1 244 . 1 . 1 82 82 LEU CA C 13 55.78 . . 1 . . . . . 158 LEU CA . 50093 1 245 . 1 . 1 82 82 LEU CB C 13 42.53 . . 1 . . . . . 158 LEU CB . 50093 1 246 . 1 . 1 82 82 LEU N N 15 119.97 . . 1 . . . . . 158 LEU N . 50093 1 247 . 1 . 1 83 83 THR H H 1 7.88 . . 1 . . . . . 159 THR H . 50093 1 248 . 1 . 1 83 83 THR CB C 13 69.56 . . 1 . . . . . 159 THR CB . 50093 1 249 . 1 . 1 83 83 THR N N 15 113.12 . . 1 . . . . . 159 THR N . 50093 1 250 . 1 . 1 84 84 ILE H H 1 7.85 . . 1 . . . . . 160 ILE H . 50093 1 251 . 1 . 1 84 84 ILE CA C 13 61.81 . . 1 . . . . . 160 ILE CA . 50093 1 252 . 1 . 1 84 84 ILE CB C 13 38.80 . . 1 . . . . . 160 ILE CB . 50093 1 253 . 1 . 1 84 84 ILE N N 15 122.05 . . 1 . . . . . 160 ILE N . 50093 1 254 . 1 . 1 85 85 SER H H 1 8.17 . . 1 . . . . . 161 SER H . 50093 1 255 . 1 . 1 85 85 SER CA C 13 58.65 . . 1 . . . . . 161 SER CA . 50093 1 256 . 1 . 1 85 85 SER CB C 13 63.82 . . 1 . . . . . 161 SER CB . 50093 1 257 . 1 . 1 85 85 SER N N 15 118.76 . . 1 . . . . . 161 SER N . 50093 1 258 . 1 . 1 86 86 ALA H H 1 8.13 . . 1 . . . . . 162 ALA H . 50093 1 259 . 1 . 1 86 86 ALA CA C 13 52.62 . . 1 . . . . . 162 ALA CA . 50093 1 260 . 1 . 1 86 86 ALA CB C 13 19.43 . . 1 . . . . . 162 ALA CB . 50093 1 261 . 1 . 1 86 86 ALA N N 15 125.52 . . 1 . . . . . 162 ALA N . 50093 1 262 . 1 . 1 87 87 ALA H H 1 7.99 . . 1 . . . . . 163 ALA H . 50093 1 263 . 1 . 1 87 87 ALA CA C 13 52.51 . . 1 . . . . . 163 ALA CA . 50093 1 264 . 1 . 1 87 87 ALA CB C 13 19.40 . . 1 . . . . . 163 ALA CB . 50093 1 265 . 1 . 1 87 87 ALA N N 15 123.10 . . 1 . . . . . 163 ALA N . 50093 1 266 . 1 . 1 88 88 ALA H H 1 7.71 . . 1 . . . . . 164 ALA H . 50093 1 267 . 1 . 1 88 88 ALA CA C 13 53.84 . . 1 . . . . . 164 ALA CA . 50093 1 268 . 1 . 1 88 88 ALA CB C 13 20.13 . . 1 . . . . . 164 ALA CB . 50093 1 269 . 1 . 1 88 88 ALA N N 15 128.82 . . 1 . . . . . 164 ALA N . 50093 1 stop_ save_