data_26721 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26721 _Entry.Title ; RXFP1-LDLa linker ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-12-13 _Entry.Accession_date 2015-12-13 _Entry.Last_release_date 2016-02-12 _Entry.Original_release_date 2016-02-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.97 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'RXFP1-LDLa linker' _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 Ashish Sethi . . . . 26721 2 Paul Gooley . R. . . 26721 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26721 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 198 26721 '15N chemical shifts' 66 26721 '1H chemical shifts' 132 26721 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 . . 2016-02-12 . original BMRB . 26721 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26721 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26612092 _Citation.Full_citation . _Citation.Title ; Native Chemical Ligation to Minimize Aspartimide Formation during Chemical Synthesis of Small LDLa Protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemistry _Citation.Journal_name_full . _Citation.Journal_volume 22 _Citation.Journal_issue 3 _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 1146 _Citation.Page_last 1151 _Citation.Year 2016 _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 J. Tailhades . . . . 26721 1 2 Ashish Sethi . . . . 26721 1 3 Emma Petrie . J. . . 26721 1 4 Paul Gooley . R. . . 26721 1 5 Ross Bathgate . A.D. . . 26721 1 6 R. Wade . D. . . 26721 1 7 Mohammed Hossain . A. . . 26721 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID GPCR 26721 1 'LDLa module' 26721 1 NMR 26721 1 'protein interaction' 26721 1 relaxin 26721 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26721 _Assembly.ID 1 _Assembly.Name RXFP1(1-72) _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 8169 _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 RXFP1(1-72) 1 $RXFP1(1-72) A . yes native no no . . . 26721 1 2 Calcium 2 $entity_CA A . no native no no . . . 26721 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RXFP1(1-72) _Entity.Sf_category entity _Entity.Sf_framecode RXFP1(1-72) _Entity.Entry_ID 26721 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RXFP1(1-72) _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 ; QDVKCSLGYFPCGNITKCLP QLLHCNGVDDCGNQADEDNC GDNNGWSLQFDKYFASYYKM TSQYPFEAETPE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 72 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'LDLa module with LDLa-LRR linker of RXFP1 (relaxin receptor)' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8128.9 _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 . yes UNP Q9HBX9 . RXFP1 . . . . . . . . . . . . . . 26721 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'LDLa-LRR linker of RXFP1 contains relaxin binding site' 26721 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 . GLN . 26721 1 2 . ASP . 26721 1 3 . VAL . 26721 1 4 . LYS . 26721 1 5 . CYS . 26721 1 6 . SER . 26721 1 7 . LEU . 26721 1 8 . GLY . 26721 1 9 . TYR . 26721 1 10 . PHE . 26721 1 11 . PRO . 26721 1 12 . CYS . 26721 1 13 . GLY . 26721 1 14 . ASN . 26721 1 15 . ILE . 26721 1 16 . THR . 26721 1 17 . LYS . 26721 1 18 . CYS . 26721 1 19 . LEU . 26721 1 20 . PRO . 26721 1 21 . GLN . 26721 1 22 . LEU . 26721 1 23 . LEU . 26721 1 24 . HIS . 26721 1 25 . CYS . 26721 1 26 . ASN . 26721 1 27 . GLY . 26721 1 28 . VAL . 26721 1 29 . ASP . 26721 1 30 . ASP . 26721 1 31 . CYS . 26721 1 32 . GLY . 26721 1 33 . ASN . 26721 1 34 . GLN . 26721 1 35 . ALA . 26721 1 36 . ASP . 26721 1 37 . GLU . 26721 1 38 . ASP . 26721 1 39 . ASN . 26721 1 40 . CYS . 26721 1 41 . GLY . 26721 1 42 . ASP . 26721 1 43 . ASN . 26721 1 44 . ASN . 26721 1 45 . GLY . 26721 1 46 . TRP . 26721 1 47 . SER . 26721 1 48 . LEU . 26721 1 49 . GLN . 26721 1 50 . PHE . 26721 1 51 . ASP . 26721 1 52 . LYS . 26721 1 53 . TYR . 26721 1 54 . PHE . 26721 1 55 . ALA . 26721 1 56 . SER . 26721 1 57 . TYR . 26721 1 58 . TYR . 26721 1 59 . LYS . 26721 1 60 . MET . 26721 1 61 . THR . 26721 1 62 . SER . 26721 1 63 . GLN . 26721 1 64 . TYR . 26721 1 65 . PRO . 26721 1 66 . PHE . 26721 1 67 . GLU . 26721 1 68 . ALA . 26721 1 69 . GLU . 26721 1 70 . THR . 26721 1 71 . PRO . 26721 1 72 . GLU . 26721 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 . GLN 1 1 26721 1 . ASP 2 2 26721 1 . VAL 3 3 26721 1 . LYS 4 4 26721 1 . CYS 5 5 26721 1 . SER 6 6 26721 1 . LEU 7 7 26721 1 . GLY 8 8 26721 1 . TYR 9 9 26721 1 . PHE 10 10 26721 1 . PRO 11 11 26721 1 . CYS 12 12 26721 1 . GLY 13 13 26721 1 . ASN 14 14 26721 1 . ILE 15 15 26721 1 . THR 16 16 26721 1 . LYS 17 17 26721 1 . CYS 18 18 26721 1 . LEU 19 19 26721 1 . PRO 20 20 26721 1 . GLN 21 21 26721 1 . LEU 22 22 26721 1 . LEU 23 23 26721 1 . HIS 24 24 26721 1 . CYS 25 25 26721 1 . ASN 26 26 26721 1 . GLY 27 27 26721 1 . VAL 28 28 26721 1 . ASP 29 29 26721 1 . ASP 30 30 26721 1 . CYS 31 31 26721 1 . GLY 32 32 26721 1 . ASN 33 33 26721 1 . GLN 34 34 26721 1 . ALA 35 35 26721 1 . ASP 36 36 26721 1 . GLU 37 37 26721 1 . ASP 38 38 26721 1 . ASN 39 39 26721 1 . CYS 40 40 26721 1 . GLY 41 41 26721 1 . ASP 42 42 26721 1 . ASN 43 43 26721 1 . ASN 44 44 26721 1 . GLY 45 45 26721 1 . TRP 46 46 26721 1 . SER 47 47 26721 1 . LEU 48 48 26721 1 . GLN 49 49 26721 1 . PHE 50 50 26721 1 . ASP 51 51 26721 1 . LYS 52 52 26721 1 . TYR 53 53 26721 1 . PHE 54 54 26721 1 . ALA 55 55 26721 1 . SER 56 56 26721 1 . TYR 57 57 26721 1 . TYR 58 58 26721 1 . LYS 59 59 26721 1 . MET 60 60 26721 1 . THR 61 61 26721 1 . SER 62 62 26721 1 . GLN 63 63 26721 1 . TYR 64 64 26721 1 . PRO 65 65 26721 1 . PHE 66 66 26721 1 . GLU 67 67 26721 1 . ALA 68 68 26721 1 . GLU 69 69 26721 1 . THR 70 70 26721 1 . PRO 71 71 26721 1 . GLU 72 72 26721 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 26721 _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 26721 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 26721 2 CA 'Three letter code' 26721 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 26721 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 26721 _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 $RXFP1(1-72) . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26721 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 26721 _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 $RXFP1(1-72) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 DE3 trxB' . . . . . pGEV2 . . . 26721 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 26721 _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.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 26721 CA InChI=1S/Ca/q+2 InChI InChI 1.03 26721 CA [Ca++] SMILES CACTVS 3.341 26721 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 26721 CA [Ca+2] SMILES ACDLabs 10.04 26721 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 26721 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26721 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 26721 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26721 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 . 26721 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26721 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 RXFP1(1-72) '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $RXFP1(1-72) . . 100 . . uM . . . . 26721 1 2 calcium 'natural abundance' . . 2 $entity_CA . . 10 . . mM . . . . 26721 1 3 imidazole 'natural abundance' . . . . . . 50 . . mM . . . . 26721 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 26721 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 RXFP1(1-72) '[U-100% 13C; U-100% 15N]' . . 1 $RXFP1(1-72) . . 100 . . uM . . . . 26721 2 2 calcium 'natural abundance' . . 2 $entity_CA . . 10 . . mM . . . . 26721 2 3 imidazole 'natural abundance' . . . . . . 50 . . mM . . . . 26721 2 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 26721 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 26721 1 pH 6.8 . pH 26721 1 pressure 1 . atm 26721 1 temperature 298 . K 26721 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 26721 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.8 . pH 26721 2 pressure 1 . atm 26721 2 temperature 298 . K 26721 2 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26721 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26721 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26721 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26721 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26721 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26721 2 'peak picking' 26721 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26721 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26721 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26721 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26721 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26721 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 26721 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 26721 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26721 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26721 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26721 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26721 1 5 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26721 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26721 1 7 '3D HNHA' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26721 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26721 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 26721 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 26721 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 26721 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26721 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 26721 1 2 '3D HNCACB' . . . 26721 1 3 '3D HN(CO)CA' . . . 26721 1 4 '3D HNCO' . . . 26721 1 5 '3D HN(CO)CACB' . . . 26721 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 VAL H H 1 8.050 . . . . . . . 3 V H . 26721 1 2 . 1 1 3 3 VAL HA H 1 3.951 . . . . . . . 3 V HA . 26721 1 3 . 1 1 3 3 VAL C C 13 175.908 . . . . . . . 3 V CO . 26721 1 4 . 1 1 3 3 VAL CA C 13 61.852 . . . . . . . 3 V CA . 26721 1 5 . 1 1 3 3 VAL CB C 13 31.781 . . . . . . . 3 V CB . 26721 1 6 . 1 1 3 3 VAL N N 15 122.098 . . . . . . . 3 V N . 26721 1 7 . 1 1 4 4 LYS H H 1 8.236 . . . . . . . 4 K H . 26721 1 8 . 1 1 4 4 LYS HA H 1 4.313 . . . . . . . 4 K HA . 26721 1 9 . 1 1 4 4 LYS C C 13 175.328 . . . . . . . 4 K CO . 26721 1 10 . 1 1 4 4 LYS CA C 13 55.215 . . . . . . . 4 K CA . 26721 1 11 . 1 1 4 4 LYS CB C 13 32.599 . . . . . . . 4 K CB . 26721 1 12 . 1 1 4 4 LYS N N 15 125.334 . . . . . . . 4 K N . 26721 1 13 . 1 1 5 5 CYS H H 1 8.446 . . . . . . . 5 C H . 26721 1 14 . 1 1 5 5 CYS HA H 1 4.742 . . . . . . . 5 C HA . 26721 1 15 . 1 1 5 5 CYS C C 13 176.366 . . . . . . . 5 C CO . 26721 1 16 . 1 1 5 5 CYS CA C 13 52.305 . . . . . . . 5 C CA . 26721 1 17 . 1 1 5 5 CYS CB C 13 40.204 . . . . . . . 5 C CB . 26721 1 18 . 1 1 5 5 CYS N N 15 119.900 . . . . . . . 5 C N . 26721 1 19 . 1 1 6 6 SER H H 1 8.536 . . . . . . . 6 S H . 26721 1 20 . 1 1 6 6 SER HA H 1 4.284 . . . . . . . 6 S HA . 26721 1 21 . 1 1 6 6 SER C C 13 174.679 . . . . . . . 6 S CO . 26721 1 22 . 1 1 6 6 SER CA C 13 58.157 . . . . . . . 6 S CA . 26721 1 23 . 1 1 6 6 SER CB C 13 63.513 . . . . . . . 6 S CB . 26721 1 24 . 1 1 6 6 SER N N 15 118.364 . . . . . . . 6 S N . 26721 1 25 . 1 1 7 7 LEU H H 1 8.178 . . . . . . . 7 L H . 26721 1 26 . 1 1 7 7 LEU HA H 1 4.131 . . . . . . . 7 L HA . 26721 1 27 . 1 1 7 7 LEU C C 13 175.574 . . . . . . . 7 L CO . 26721 1 28 . 1 1 7 7 LEU CA C 13 56.868 . . . . . . . 7 L CA . 26721 1 29 . 1 1 7 7 LEU CB C 13 40.601 . . . . . . . 7 L CB . 26721 1 30 . 1 1 7 7 LEU N N 15 121.995 . . . . . . . 7 L N . 26721 1 31 . 1 1 8 8 GLY H H 1 8.942 . . . . . . . 8 G H . 26721 1 32 . 1 1 8 8 GLY HA2 H 1 4.195 . . . . . . . 8 G HA . 26721 1 33 . 1 1 8 8 GLY HA3 H 1 4.195 . . . . . . . 8 G HA . 26721 1 34 . 1 1 8 8 GLY C C 13 172.572 . . . . . . . 8 G CO . 26721 1 35 . 1 1 8 8 GLY CA C 13 44.668 . . . . . . . 8 G CA . 26721 1 36 . 1 1 8 8 GLY N N 15 112.532 . . . . . . . 8 G N . 26721 1 37 . 1 1 9 9 TYR H H 1 8.358 . . . . . . . 9 Y H . 26721 1 38 . 1 1 9 9 TYR HA H 1 5.224 . . . . . . . 9 Y HA . 26721 1 39 . 1 1 9 9 TYR C C 13 173.985 . . . . . . . 9 Y CO . 26721 1 40 . 1 1 9 9 TYR CA C 13 56.074 . . . . . . . 9 Y CA . 26721 1 41 . 1 1 9 9 TYR CB C 13 40.552 . . . . . . . 9 Y CB . 26721 1 42 . 1 1 9 9 TYR N N 15 121.416 . . . . . . . 9 Y N . 26721 1 43 . 1 1 10 10 PHE H H 1 9.429 . . . . . . . 10 F H . 26721 1 44 . 1 1 10 10 PHE HA H 1 5.113 . . . . . . . 10 F HA . 26721 1 45 . 1 1 10 10 PHE C C 13 174.325 . . . . . . . 10 F CO . 26721 1 46 . 1 1 10 10 PHE CA C 13 53.991 . . . . . . . 10 F CA . 26721 1 47 . 1 1 10 10 PHE CB C 13 39.906 . . . . . . . 10 F CB . 26721 1 48 . 1 1 10 10 PHE N N 15 119.599 . . . . . . . 10 F N . 26721 1 49 . 1 1 11 11 PRO HA H 1 5.135 . . . . . . . 11 P HA . 26721 1 50 . 1 1 11 11 PRO CA C 13 61.530 . . . . . . . 11 P CA . 26721 1 51 . 1 1 11 11 PRO CB C 13 31.178 . . . . . . . 11 P CB . 26721 1 52 . 1 1 12 12 CYS H H 1 7.946 . . . . . . . 12 C H . 26721 1 53 . 1 1 12 12 CYS HA H 1 4.785 . . . . . . . 12 C HA . 26721 1 54 . 1 1 12 12 CYS C C 13 172.365 . . . . . . . 12 C CO . 26721 1 55 . 1 1 12 12 CYS CA C 13 55.578 . . . . . . . 12 C CA . 26721 1 56 . 1 1 12 12 CYS CB C 13 37.328 . . . . . . . 12 C CB . 26721 1 57 . 1 1 12 12 CYS N N 15 118.366 . . . . . . . 12 C N . 26721 1 58 . 1 1 13 13 GLY H H 1 7.724 . . . . . . . 13 G H . 26721 1 59 . 1 1 13 13 GLY HA2 H 1 3.951 . . . . . . . 13 G HA . 26721 1 60 . 1 1 13 13 GLY HA3 H 1 3.951 . . . . . . . 13 G HA . 26721 1 61 . 1 1 13 13 GLY CA C 13 46.949 . . . . . . . 13 G CA . 26721 1 62 . 1 1 13 13 GLY N N 15 110.200 . . . . . . . 13 G N . 26721 1 63 . 1 1 14 14 ASN H H 1 8.061 . . . . . . . 14 N H . 26721 1 64 . 1 1 14 14 ASN HA H 1 4.146 . . . . . . . 14 N HA . 26721 1 65 . 1 1 14 14 ASN C C 13 177.387 . . . . . . . 14 N CO . 26721 1 66 . 1 1 14 14 ASN CA C 13 53.297 . . . . . . . 14 N CA . 26721 1 67 . 1 1 14 14 ASN CB C 13 37.129 . . . . . . . 14 N CB . 26721 1 68 . 1 1 14 14 ASN N N 15 118.752 . . . . . . . 14 N N . 26721 1 69 . 1 1 15 15 ILE H H 1 7.353 . . . . . . . 15 I H . 26721 1 70 . 1 1 15 15 ILE HA H 1 4.190 . . . . . . . 15 I HA . 26721 1 71 . 1 1 15 15 ILE C C 13 175.477 . . . . . . . 15 I CO . 26721 1 72 . 1 1 15 15 ILE CA C 13 60.538 . . . . . . . 15 I CA . 26721 1 73 . 1 1 15 15 ILE CB C 13 38.263 . . . . . . . 15 I CB . 26721 1 74 . 1 1 15 15 ILE N N 15 119.869 . . . . . . . 15 I N . 26721 1 75 . 1 1 16 16 THR H H 1 8.255 . . . . . . . 16 T H . 26721 1 76 . 1 1 16 16 THR HA H 1 3.981 . . . . . . . 16 T HA . 26721 1 77 . 1 1 16 16 THR C C 13 176.253 . . . . . . . 16 T CO . 26721 1 78 . 1 1 16 16 THR CA C 13 61.133 . . . . . . . 16 T CA . 26721 1 79 . 1 1 16 16 THR CB C 13 66.985 . . . . . . . 16 T CB . 26721 1 80 . 1 1 16 16 THR N N 15 119.708 . . . . . . . 16 T N . 26721 1 81 . 1 1 17 17 LYS H H 1 7.904 . . . . . . . 17 K H . 26721 1 82 . 1 1 17 17 LYS HA H 1 4.273 . . . . . . . 17 K HA . 26721 1 83 . 1 1 17 17 LYS C C 13 173.936 . . . . . . . 17 K CO . 26721 1 84 . 1 1 17 17 LYS CA C 13 55.826 . . . . . . . 17 K CA . 26721 1 85 . 1 1 17 17 LYS CB C 13 34.848 . . . . . . . 17 K CB . 26721 1 86 . 1 1 17 17 LYS N N 15 125.751 . . . . . . . 17 K N . 26721 1 87 . 1 1 18 18 CYS H H 1 8.475 . . . . . . . 18 C H . 26721 1 88 . 1 1 18 18 CYS HA H 1 5.211 . . . . . . . 18 C HA . 26721 1 89 . 1 1 18 18 CYS C C 13 174.016 . . . . . . . 18 C CO . 26721 1 90 . 1 1 18 18 CYS CA C 13 54.288 . . . . . . . 18 C CA . 26721 1 91 . 1 1 18 18 CYS CB C 13 44.172 . . . . . . . 18 C CB . 26721 1 92 . 1 1 18 18 CYS N N 15 122.151 . . . . . . . 18 C N . 26721 1 93 . 1 1 19 19 LEU H H 1 8.928 . . . . . . . 19 L H . 26721 1 94 . 1 1 19 19 LEU HA H 1 4.859 . . . . . . . 19 L HA . 26721 1 95 . 1 1 19 19 LEU C C 13 173.934 . . . . . . . 19 L CO . 26721 1 96 . 1 1 19 19 LEU CA C 13 50.916 . . . . . . . 19 L CA . 26721 1 97 . 1 1 19 19 LEU CB C 13 41.097 . . . . . . . 19 L CB . 26721 1 98 . 1 1 19 19 LEU N N 15 123.419 . . . . . . . 19 L N . 26721 1 99 . 1 1 20 20 PRO CA C 13 62.125 . . . . . . . 20 P CA . 26721 1 100 . 1 1 20 20 PRO CB C 13 31.079 . . . . . . . 20 P CB . 26721 1 101 . 1 1 21 21 GLN H H 1 7.930 . . . . . . . 21 Q H . 26721 1 102 . 1 1 21 21 GLN C C 13 177.918 . . . . . . . 21 Q CO . 26721 1 103 . 1 1 21 21 GLN CA C 13 58.802 . . . . . . . 21 Q CA . 26721 1 104 . 1 1 21 21 GLN CB C 13 27.309 . . . . . . . 21 Q CB . 26721 1 105 . 1 1 21 21 GLN N N 15 120.623 . . . . . . . 21 Q N . 26721 1 106 . 1 1 22 22 LEU H H 1 8.039 . . . . . . . 22 L H . 26721 1 107 . 1 1 22 22 LEU CA C 13 57.265 . . . . . . . 22 L CA . 26721 1 108 . 1 1 22 22 LEU CB C 13 40.799 . . . . . . . 22 L CB . 26721 1 109 . 1 1 22 22 LEU N N 15 118.779 . . . . . . . 22 L N . 26721 1 110 . 1 1 23 23 LEU H H 1 8.053 . . . . . . . 23 L H . 26721 1 111 . 1 1 23 23 LEU HA H 1 4.302 . . . . . . . 23 L HA . 26721 1 112 . 1 1 23 23 LEU C C 13 177.251 . . . . . . . 23 L CO . 26721 1 113 . 1 1 23 23 LEU CA C 13 54.537 . . . . . . . 23 L CA . 26721 1 114 . 1 1 23 23 LEU CB C 13 38.865 . . . . . . . 23 L CB . 26721 1 115 . 1 1 23 23 LEU N N 15 114.173 . . . . . . . 23 L N . 26721 1 116 . 1 1 24 24 HIS H H 1 8.435 . . . . . . . 24 H H . 26721 1 117 . 1 1 24 24 HIS HA H 1 4.370 . . . . . . . 24 H HA . 26721 1 118 . 1 1 24 24 HIS C C 13 172.680 . . . . . . . 24 H CO . 26721 1 119 . 1 1 24 24 HIS CA C 13 55.578 . . . . . . . 24 H CA . 26721 1 120 . 1 1 24 24 HIS CB C 13 28.303 . . . . . . . 24 H CB . 26721 1 121 . 1 1 24 24 HIS N N 15 126.692 . . . . . . . 24 H N . 26721 1 122 . 1 1 25 25 CYS H H 1 8.770 . . . . . . . 25 C H . 26721 1 123 . 1 1 25 25 CYS HA H 1 4.611 . . . . . . . 25 C HA . 26721 1 124 . 1 1 25 25 CYS C C 13 172.831 . . . . . . . 25 C CO . 26721 1 125 . 1 1 25 25 CYS CA C 13 55.975 . . . . . . . 25 C CA . 26721 1 126 . 1 1 25 25 CYS CB C 13 43.874 . . . . . . . 25 C CB . 26721 1 127 . 1 1 25 25 CYS N N 15 124.684 . . . . . . . 25 C N . 26721 1 128 . 1 1 26 26 ASN H H 1 9.581 . . . . . . . 26 N H . 26721 1 129 . 1 1 26 26 ASN HA H 1 4.921 . . . . . . . 26 N HA . 26721 1 130 . 1 1 26 26 ASN C C 13 175.039 . . . . . . . 26 N CO . 26721 1 131 . 1 1 26 26 ASN CA C 13 51.066 . . . . . . . 26 N CA . 26721 1 132 . 1 1 26 26 ASN CB C 13 38.840 . . . . . . . 26 N CB . 26721 1 133 . 1 1 26 26 ASN N N 15 119.493 . . . . . . . 26 N N . 26721 1 134 . 1 1 27 27 GLY H H 1 9.319 . . . . . . . 27 G H . 26721 1 135 . 1 1 27 27 GLY HA2 H 1 4.012 . . . . . . . 27 G HA . 26721 1 136 . 1 1 27 27 GLY HA3 H 1 4.012 . . . . . . . 27 G HA . 26721 1 137 . 1 1 27 27 GLY C C 13 176.607 . . . . . . . 27 G CO . 26721 1 138 . 1 1 27 27 GLY CA C 13 45.163 . . . . . . . 27 G CA . 26721 1 139 . 1 1 27 27 GLY N N 15 110.758 . . . . . . . 27 G N . 26721 1 140 . 1 1 28 28 VAL H H 1 6.951 . . . . . . . 28 V H . 26721 1 141 . 1 1 28 28 VAL HA H 1 4.122 . . . . . . . 28 V HA . 26721 1 142 . 1 1 28 28 VAL C C 13 173.219 . . . . . . . 28 V CO . 26721 1 143 . 1 1 28 28 VAL CA C 13 60.216 . . . . . . . 28 V CA . 26721 1 144 . 1 1 28 28 VAL CB C 13 34.352 . . . . . . . 28 V CB . 26721 1 145 . 1 1 28 28 VAL N N 15 118.133 . . . . . . . 28 V N . 26721 1 146 . 1 1 29 29 ASP H H 1 9.107 . . . . . . . 29 D H . 26721 1 147 . 1 1 29 29 ASP C C 13 174.885 . . . . . . . 29 D CO . 26721 1 148 . 1 1 29 29 ASP CA C 13 55.925 . . . . . . . 29 D CA . 26721 1 149 . 1 1 29 29 ASP CB C 13 42.237 . . . . . . . 29 D CB . 26721 1 150 . 1 1 29 29 ASP N N 15 128.573 . . . . . . . 29 D N . 26721 1 151 . 1 1 30 30 ASP H H 1 9.900 . . . . . . . 30 D H . 26721 1 152 . 1 1 30 30 ASP C C 13 174.662 . . . . . . . 30 D CO . 26721 1 153 . 1 1 30 30 ASP CA C 13 55.613 . . . . . . . 30 D CA . 26721 1 154 . 1 1 30 30 ASP CB C 13 44.168 . . . . . . . 30 D CB . 26721 1 155 . 1 1 30 30 ASP N N 15 125.661 . . . . . . . 30 D N . 26721 1 156 . 1 1 31 31 CYS H H 1 8.630 . . . . . . . 31 C H . 26721 1 157 . 1 1 31 31 CYS HA H 1 4.363 . . . . . . . 31 C HA . 26721 1 158 . 1 1 31 31 CYS C C 13 177.152 . . . . . . . 31 C CO . 26721 1 159 . 1 1 31 31 CYS CA C 13 57.462 . . . . . . . 31 C CA . 26721 1 160 . 1 1 31 31 CYS CB C 13 43.527 . . . . . . . 31 C CB . 26721 1 161 . 1 1 31 31 CYS N N 15 118.493 . . . . . . . 31 C N . 26721 1 162 . 1 1 32 32 GLY H H 1 9.403 . . . . . . . 32 G H . 26721 1 163 . 1 1 32 32 GLY HA2 H 1 4.311 . . . . . . . 32 G HA . 26721 1 164 . 1 1 32 32 GLY HA3 H 1 4.311 . . . . . . . 32 G HA . 26721 1 165 . 1 1 32 32 GLY C C 13 175.537 . . . . . . . 32 G CO . 26721 1 166 . 1 1 32 32 GLY CA C 13 44.651 . . . . . . . 32 G CA . 26721 1 167 . 1 1 32 32 GLY N N 15 110.623 . . . . . . . 32 G N . 26721 1 168 . 1 1 33 33 ASN H H 1 7.333 . . . . . . . 33 N H . 26721 1 169 . 1 1 33 33 ASN HA H 1 4.762 . . . . . . . 33 N HA . 26721 1 170 . 1 1 33 33 ASN C C 13 173.128 . . . . . . . 33 N CO . 26721 1 171 . 1 1 33 33 ASN CA C 13 51.221 . . . . . . . 33 N CA . 26721 1 172 . 1 1 33 33 ASN CB C 13 38.353 . . . . . . . 33 N CB . 26721 1 173 . 1 1 33 33 ASN N N 15 117.507 . . . . . . . 33 N N . 26721 1 174 . 1 1 34 34 GLN H H 1 9.139 . . . . . . . 34 Q H . 26721 1 175 . 1 1 34 34 GLN HA H 1 3.595 . . . . . . . 34 Q HA . 26721 1 176 . 1 1 34 34 GLN C C 13 176.586 . . . . . . . 34 Q CO . 26721 1 177 . 1 1 34 34 GLN CA C 13 58.257 . . . . . . . 34 Q CA . 26721 1 178 . 1 1 34 34 GLN CB C 13 27.877 . . . . . . . 34 Q CB . 26721 1 179 . 1 1 34 34 GLN N N 15 113.797 . . . . . . . 34 Q N . 26721 1 180 . 1 1 35 35 ALA H H 1 8.051 . . . . . . . 35 A H . 26721 1 181 . 1 1 35 35 ALA HA H 1 4.094 . . . . . . . 35 A HA . 26721 1 182 . 1 1 35 35 ALA C C 13 174.223 . . . . . . . 35 A CO . 26721 1 183 . 1 1 35 35 ALA CA C 13 55.907 . . . . . . . 35 A CA . 26721 1 184 . 1 1 35 35 ALA CB C 13 17.837 . . . . . . . 35 A CB . 26721 1 185 . 1 1 35 35 ALA N N 15 122.570 . . . . . . . 35 A N . 26721 1 186 . 1 1 36 36 ASP H H 1 10.300 . . . . . . . 36 D H . 26721 1 187 . 1 1 36 36 ASP C C 13 172.801 . . . . . . . 36 D CO . 26721 1 188 . 1 1 36 36 ASP CA C 13 53.521 . . . . . . . 36 D CA . 26721 1 189 . 1 1 36 36 ASP CB C 13 39.361 . . . . . . . 36 D CB . 26721 1 190 . 1 1 36 36 ASP N N 15 109.354 . . . . . . . 36 D N . 26721 1 191 . 1 1 37 37 GLU H H 1 7.590 . . . . . . . 37 E H . 26721 1 192 . 1 1 37 37 GLU HA H 1 4.586 . . . . . . . 37 E HA . 26721 1 193 . 1 1 37 37 GLU C C 13 174.516 . . . . . . . 37 E CO . 26721 1 194 . 1 1 37 37 GLU CA C 13 53.843 . . . . . . . 37 E CA . 26721 1 195 . 1 1 37 37 GLU CB C 13 29.938 . . . . . . . 37 E CB . 26721 1 196 . 1 1 37 37 GLU N N 15 118.085 . . . . . . . 37 E N . 26721 1 197 . 1 1 38 38 ASP H H 1 7.286 . . . . . . . 38 D H . 26721 1 198 . 1 1 38 38 ASP HA H 1 4.590 . . . . . . . 38 D HA . 26721 1 199 . 1 1 38 38 ASP C C 13 175.512 . . . . . . . 38 D CO . 26721 1 200 . 1 1 38 38 ASP CA C 13 54.090 . . . . . . . 38 D CA . 26721 1 201 . 1 1 38 38 ASP CB C 13 41.593 . . . . . . . 38 D CB . 26721 1 202 . 1 1 38 38 ASP N N 15 121.015 . . . . . . . 38 D N . 26721 1 203 . 1 1 39 39 ASN H H 1 8.563 . . . . . . . 39 N H . 26721 1 204 . 1 1 39 39 ASN HA H 1 4.518 . . . . . . . 39 N HA . 26721 1 205 . 1 1 39 39 ASN C C 13 175.897 . . . . . . . 39 N CO . 26721 1 206 . 1 1 39 39 ASN CA C 13 53.445 . . . . . . . 39 N CA . 26721 1 207 . 1 1 39 39 ASN CB C 13 36.930 . . . . . . . 39 N CB . 26721 1 208 . 1 1 39 39 ASN N N 15 118.740 . . . . . . . 39 N N . 26721 1 209 . 1 1 40 40 CYS H H 1 8.119 . . . . . . . 40 C H . 26721 1 210 . 1 1 40 40 CYS HA H 1 4.469 . . . . . . . 40 C HA . 26721 1 211 . 1 1 40 40 CYS C C 13 175.440 . . . . . . . 40 C CO . 26721 1 212 . 1 1 40 40 CYS CA C 13 55.330 . . . . . . . 40 C CA . 26721 1 213 . 1 1 40 40 CYS CB C 13 36.787 . . . . . . . 40 C CB . 26721 1 214 . 1 1 40 40 CYS N N 15 117.109 . . . . . . . 40 C N . 26721 1 215 . 1 1 41 41 GLY H H 1 8.476 . . . . . . . 41 G H . 26721 1 216 . 1 1 41 41 GLY HA2 H 1 3.828 . . . . . . . 41 G HA . 26721 1 217 . 1 1 41 41 GLY HA3 H 1 3.828 . . . . . . . 41 G HA . 26721 1 218 . 1 1 41 41 GLY C C 13 175.947 . . . . . . . 41 G CO . 26721 1 219 . 1 1 41 41 GLY CA C 13 45.008 . . . . . . . 41 G CA . 26721 1 220 . 1 1 41 41 GLY N N 15 109.923 . . . . . . . 41 G N . 26721 1 221 . 1 1 42 42 ASP H H 1 8.145 . . . . . . . 42 D H . 26721 1 222 . 1 1 42 42 ASP HA H 1 4.516 . . . . . . . 42 D HA . 26721 1 223 . 1 1 42 42 ASP C C 13 173.848 . . . . . . . 42 D CO . 26721 1 224 . 1 1 42 42 ASP CA C 13 54.062 . . . . . . . 42 D CA . 26721 1 225 . 1 1 42 42 ASP CB C 13 40.543 . . . . . . . 42 D CB . 26721 1 226 . 1 1 42 42 ASP N N 15 120.284 . . . . . . . 42 D N . 26721 1 227 . 1 1 43 43 ASN H H 1 8.351 . . . . . . . 43 N H . 26721 1 228 . 1 1 43 43 ASN HA H 1 4.537 . . . . . . . 43 N HA . 26721 1 229 . 1 1 43 43 ASN C C 13 176.275 . . . . . . . 43 N CO . 26721 1 230 . 1 1 43 43 ASN CA C 13 53.545 . . . . . . . 43 N CA . 26721 1 231 . 1 1 43 43 ASN CB C 13 38.071 . . . . . . . 43 N CB . 26721 1 232 . 1 1 43 43 ASN N N 15 118.778 . . . . . . . 43 N N . 26721 1 233 . 1 1 44 44 ASN H H 1 8.322 . . . . . . . 44 N H . 26721 1 234 . 1 1 44 44 ASN HA H 1 4.556 . . . . . . . 44 N HA . 26721 1 235 . 1 1 44 44 ASN C C 13 175.241 . . . . . . . 44 N CO . 26721 1 236 . 1 1 44 44 ASN CA C 13 53.347 . . . . . . . 44 N CA . 26721 1 237 . 1 1 44 44 ASN CB C 13 37.971 . . . . . . . 44 N CB . 26721 1 238 . 1 1 44 44 ASN N N 15 118.413 . . . . . . . 44 N N . 26721 1 239 . 1 1 45 45 GLY H H 1 8.293 . . . . . . . 45 G H . 26721 1 240 . 1 1 45 45 GLY HA2 H 1 3.810 . . . . . . . 45 G HA . 26721 1 241 . 1 1 45 45 GLY HA3 H 1 3.810 . . . . . . . 45 G HA . 26721 1 242 . 1 1 45 45 GLY C C 13 175.857 . . . . . . . 45 G CO . 26721 1 243 . 1 1 45 45 GLY CA C 13 45.213 . . . . . . . 45 G CA . 26721 1 244 . 1 1 45 45 GLY N N 15 113.017 . . . . . . . 45 G N . 26721 1 245 . 1 1 46 46 TRP H H 1 7.953 . . . . . . . 46 W H . 26721 1 246 . 1 1 46 46 TRP HA H 1 4.499 . . . . . . . 46 W HA . 26721 1 247 . 1 1 46 46 TRP HE1 H 1 10.059 . . . . . . . 46 W HE1 . 26721 1 248 . 1 1 46 46 TRP C C 13 174.537 . . . . . . . 46 W CO . 26721 1 249 . 1 1 46 46 TRP CA C 13 57.615 . . . . . . . 46 W CA . 26721 1 250 . 1 1 46 46 TRP CB C 13 28.896 . . . . . . . 46 W CB . 26721 1 251 . 1 1 46 46 TRP N N 15 123.620 . . . . . . . 46 W N . 26721 1 252 . 1 1 47 47 SER H H 1 7.954 . . . . . . . 47 S H . 26721 1 253 . 1 1 47 47 SER HA H 1 4.138 . . . . . . . 47 S HA . 26721 1 254 . 1 1 47 47 SER C C 13 176.681 . . . . . . . 47 S CO . 26721 1 255 . 1 1 47 47 SER CA C 13 58.625 . . . . . . . 47 S CA . 26721 1 256 . 1 1 47 47 SER CB C 13 62.919 . . . . . . . 47 S CB . 26721 1 257 . 1 1 47 47 SER N N 15 116.280 . . . . . . . 47 S N . 26721 1 258 . 1 1 48 48 LEU H H 1 7.888 . . . . . . . 48 L H . 26721 1 259 . 1 1 48 48 LEU HA H 1 4.112 . . . . . . . 48 L HA . 26721 1 260 . 1 1 48 48 LEU C C 13 174.701 . . . . . . . 48 L CO . 26721 1 261 . 1 1 48 48 LEU CA C 13 55.677 . . . . . . . 48 L CA . 26721 1 262 . 1 1 48 48 LEU CB C 13 40.998 . . . . . . . 48 L CB . 26721 1 263 . 1 1 48 48 LEU N N 15 122.924 . . . . . . . 48 L N . 26721 1 264 . 1 1 49 49 GLN H H 1 7.913 . . . . . . . 49 Q H . 26721 1 265 . 1 1 49 49 GLN HA H 1 4.071 . . . . . . . 49 Q HA . 26721 1 266 . 1 1 49 49 GLN C C 13 177.611 . . . . . . . 49 Q CO . 26721 1 267 . 1 1 49 49 GLN CA C 13 55.838 . . . . . . . 49 Q CA . 26721 1 268 . 1 1 49 49 GLN CB C 13 28.171 . . . . . . . 49 Q CB . 26721 1 269 . 1 1 49 49 GLN N N 15 118.735 . . . . . . . 49 Q N . 26721 1 270 . 1 1 50 50 PHE H H 1 7.920 . . . . . . . 50 F H . 26721 1 271 . 1 1 50 50 PHE HA H 1 4.395 . . . . . . . 50 F HA . 26721 1 272 . 1 1 50 50 PHE C C 13 176.077 . . . . . . . 50 F CO . 26721 1 273 . 1 1 50 50 PHE CA C 13 58.207 . . . . . . . 50 F CA . 26721 1 274 . 1 1 50 50 PHE CB C 13 38.612 . . . . . . . 50 F CB . 26721 1 275 . 1 1 50 50 PHE N N 15 119.931 . . . . . . . 50 F N . 26721 1 276 . 1 1 51 51 ASP H H 1 8.088 . . . . . . . 51 D H . 26721 1 277 . 1 1 51 51 ASP HA H 1 4.363 . . . . . . . 51 D HA . 26721 1 278 . 1 1 51 51 ASP C C 13 176.521 . . . . . . . 51 D CO . 26721 1 279 . 1 1 51 51 ASP CA C 13 55.522 . . . . . . . 51 D CA . 26721 1 280 . 1 1 51 51 ASP CB C 13 40.393 . . . . . . . 51 D CB . 26721 1 281 . 1 1 51 51 ASP N N 15 120.276 . . . . . . . 51 D N . 26721 1 282 . 1 1 52 52 LYS H H 1 7.961 . . . . . . . 52 K H . 26721 1 283 . 1 1 52 52 LYS HA H 1 3.970 . . . . . . . 52 K HA . 26721 1 284 . 1 1 52 52 LYS C C 13 176.336 . . . . . . . 52 K CO . 26721 1 285 . 1 1 52 52 LYS CA C 13 57.166 . . . . . . . 52 K CA . 26721 1 286 . 1 1 52 52 LYS CB C 13 31.525 . . . . . . . 52 K CB . 26721 1 287 . 1 1 52 52 LYS N N 15 120.179 . . . . . . . 52 K N . 26721 1 288 . 1 1 53 53 TYR H H 1 7.968 . . . . . . . 53 Y H . 26721 1 289 . 1 1 53 53 TYR HA H 1 4.300 . . . . . . . 53 Y HA . 26721 1 290 . 1 1 53 53 TYR C C 13 177.043 . . . . . . . 53 Y CO . 26721 1 291 . 1 1 53 53 TYR CA C 13 58.373 . . . . . . . 53 Y CA . 26721 1 292 . 1 1 53 53 TYR CB C 13 37.575 . . . . . . . 53 Y CB . 26721 1 293 . 1 1 53 53 TYR N N 15 119.478 . . . . . . . 53 Y N . 26721 1 294 . 1 1 54 54 PHE H H 1 8.171 . . . . . . . 54 F H . 26721 1 295 . 1 1 54 54 PHE HA H 1 4.151 . . . . . . . 54 F HA . 26721 1 296 . 1 1 54 54 PHE C C 13 174.177 . . . . . . . 54 F CO . 26721 1 297 . 1 1 54 54 PHE CA C 13 57.663 . . . . . . . 54 F CA . 26721 1 298 . 1 1 54 54 PHE CB C 13 39.594 . . . . . . . 54 F CB . 26721 1 299 . 1 1 54 54 PHE N N 15 121.283 . . . . . . . 54 F N . 26721 1 300 . 1 1 55 55 ALA H H 1 7.993 . . . . . . . 55 A H . 26721 1 301 . 1 1 55 55 ALA HA H 1 4.097 . . . . . . . 55 A HA . 26721 1 302 . 1 1 55 55 ALA C C 13 175.949 . . . . . . . 55 A CO . 26721 1 303 . 1 1 55 55 ALA CA C 13 53.200 . . . . . . . 55 A CA . 26721 1 304 . 1 1 55 55 ALA CB C 13 18.169 . . . . . . . 55 A CB . 26721 1 305 . 1 1 55 55 ALA N N 15 123.051 . . . . . . . 55 A N . 26721 1 306 . 1 1 56 56 SER H H 1 7.904 . . . . . . . 56 S H . 26721 1 307 . 1 1 56 56 SER HA H 1 4.214 . . . . . . . 56 S HA . 26721 1 308 . 1 1 56 56 SER C C 13 172.430 . . . . . . . 56 S CO . 26721 1 309 . 1 1 56 56 SER CA C 13 58.802 . . . . . . . 56 S CA . 26721 1 310 . 1 1 56 56 SER CB C 13 62.869 . . . . . . . 56 S CB . 26721 1 311 . 1 1 56 56 SER N N 15 113.027 . . . . . . . 56 S N . 26721 1 312 . 1 1 57 57 TYR H H 1 7.854 . . . . . . . 57 Y H . 26721 1 313 . 1 1 57 57 TYR C C 13 176.139 . . . . . . . 57 Y CO . 26721 1 314 . 1 1 57 57 TYR CA C 13 57.314 . . . . . . . 57 Y CA . 26721 1 315 . 1 1 57 57 TYR CB C 13 38.766 . . . . . . . 57 Y CB . 26721 1 316 . 1 1 57 57 TYR N N 15 119.691 . . . . . . . 57 Y N . 26721 1 317 . 1 1 58 58 TYR H H 1 7.852 . . . . . . . 58 Y H . 26721 1 318 . 1 1 58 58 TYR C C 13 176.384 . . . . . . . 58 Y CO . 26721 1 319 . 1 1 58 58 TYR CA C 13 58.207 . . . . . . . 58 Y CA . 26721 1 320 . 1 1 58 58 TYR CB C 13 37.676 . . . . . . . 58 Y CB . 26721 1 321 . 1 1 58 58 TYR N N 15 119.525 . . . . . . . 58 Y N . 26721 1 322 . 1 1 59 59 LYS H H 1 7.823 . . . . . . . 59 K H . 26721 1 323 . 1 1 59 59 LYS HA H 1 4.095 . . . . . . . 59 K HA . 26721 1 324 . 1 1 59 59 LYS C C 13 175.810 . . . . . . . 59 K CO . 26721 1 325 . 1 1 59 59 LYS CA C 13 56.322 . . . . . . . 59 K CA . 26721 1 326 . 1 1 59 59 LYS CB C 13 31.922 . . . . . . . 59 K CB . 26721 1 327 . 1 1 59 59 LYS N N 15 121.467 . . . . . . . 59 K N . 26721 1 328 . 1 1 60 60 MET H H 1 8.135 . . . . . . . 60 M H . 26721 1 329 . 1 1 60 60 MET HA H 1 4.418 . . . . . . . 60 M HA . 26721 1 330 . 1 1 60 60 MET C C 13 175.709 . . . . . . . 60 M CO . 26721 1 331 . 1 1 60 60 MET CA C 13 55.727 . . . . . . . 60 M CA . 26721 1 332 . 1 1 60 60 MET CB C 13 31.922 . . . . . . . 60 M CB . 26721 1 333 . 1 1 60 60 MET N N 15 120.697 . . . . . . . 60 M N . 26721 1 334 . 1 1 61 61 THR H H 1 7.972 . . . . . . . 61 T H . 26721 1 335 . 1 1 61 61 THR HA H 1 4.245 . . . . . . . 61 T HA . 26721 1 336 . 1 1 61 61 THR C C 13 176.641 . . . . . . . 61 T CO . 26721 1 337 . 1 1 61 61 THR CA C 13 61.597 . . . . . . . 61 T CA . 26721 1 338 . 1 1 61 61 THR CB C 13 69.358 . . . . . . . 61 T CB . 26721 1 339 . 1 1 61 61 THR N N 15 113.662 . . . . . . . 61 T N . 26721 1 340 . 1 1 62 62 SER H H 1 8.118 . . . . . . . 62 S H . 26721 1 341 . 1 1 62 62 SER C C 13 174.666 . . . . . . . 62 S CO . 26721 1 342 . 1 1 62 62 SER CA C 13 58.207 . . . . . . . 62 S CA . 26721 1 343 . 1 1 62 62 SER CB C 13 63.960 . . . . . . . 62 S CB . 26721 1 344 . 1 1 62 62 SER N N 15 117.188 . . . . . . . 62 S N . 26721 1 345 . 1 1 63 63 GLN H H 1 8.148 . . . . . . . 63 Q H . 26721 1 346 . 1 1 63 63 GLN HA H 1 4.172 . . . . . . . 63 Q HA . 26721 1 347 . 1 1 63 63 GLN C C 13 175.594 . . . . . . . 63 Q CO . 26721 1 348 . 1 1 63 63 GLN CA C 13 55.628 . . . . . . . 63 Q CA . 26721 1 349 . 1 1 63 63 GLN CB C 13 29.541 . . . . . . . 63 Q CB . 26721 1 350 . 1 1 63 63 GLN N N 15 122.401 . . . . . . . 63 Q N . 26721 1 351 . 1 1 64 64 TYR H H 1 8.085 . . . . . . . 64 Y H . 26721 1 352 . 1 1 64 64 TYR HA H 1 4.478 . . . . . . . 64 Y HA . 26721 1 353 . 1 1 64 64 TYR C C 13 175.515 . . . . . . . 64 Y CO . 26721 1 354 . 1 1 64 64 TYR CA C 13 54.140 . . . . . . . 64 Y CA . 26721 1 355 . 1 1 64 64 TYR CB C 13 40.551 . . . . . . . 64 Y CB . 26721 1 356 . 1 1 64 64 TYR N N 15 121.333 . . . . . . . 64 Y N . 26721 1 357 . 1 1 65 65 PRO CA C 13 58.504 . . . . . . . 65 P CA . 26721 1 358 . 1 1 65 65 PRO CB C 13 38.270 . . . . . . . 65 P CB . 26721 1 359 . 1 1 66 66 PHE H H 1 8.163 . . . . . . . 66 F H . 26721 1 360 . 1 1 66 66 PHE HA H 1 4.172 . . . . . . . 66 F HA . 26721 1 361 . 1 1 66 66 PHE C C 13 175.565 . . . . . . . 66 F CO . 26721 1 362 . 1 1 66 66 PHE CA C 13 55.727 . . . . . . . 66 F CA . 26721 1 363 . 1 1 66 66 PHE CB C 13 38.468 . . . . . . . 66 F CB . 26721 1 364 . 1 1 66 66 PHE N N 15 121.761 . . . . . . . 66 F N . 26721 1 365 . 1 1 67 67 GLU H H 1 8.051 . . . . . . . 67 E H . 26721 1 366 . 1 1 67 67 GLU HA H 1 4.679 . . . . . . . 67 E HA . 26721 1 367 . 1 1 67 67 GLU C C 13 175.148 . . . . . . . 67 E CO . 26721 1 368 . 1 1 67 67 GLU CA C 13 55.430 . . . . . . . 67 E CA . 26721 1 369 . 1 1 67 67 GLU CB C 13 37.575 . . . . . . . 67 E CB . 26721 1 370 . 1 1 67 67 GLU N N 15 121.410 . . . . . . . 67 E N . 26721 1 371 . 1 1 68 68 ALA H H 1 8.133 . . . . . . . 68 A H . 26721 1 372 . 1 1 68 68 ALA HA H 1 4.196 . . . . . . . 68 A HA . 26721 1 373 . 1 1 68 68 ALA C C 13 175.600 . . . . . . . 68 A CO . 26721 1 374 . 1 1 68 68 ALA CA C 13 52.057 . . . . . . . 68 A CA . 26721 1 375 . 1 1 68 68 ALA CB C 13 18.630 . . . . . . . 68 A CB . 26721 1 376 . 1 1 68 68 ALA N N 15 125.085 . . . . . . . 68 A N . 26721 1 377 . 1 1 69 69 GLU H H 1 8.320 . . . . . . . 69 E H . 26721 1 378 . 1 1 69 69 GLU HA H 1 4.234 . . . . . . . 69 E HA . 26721 1 379 . 1 1 69 69 GLU C C 13 177.501 . . . . . . . 69 E CO . 26721 1 380 . 1 1 69 69 GLU CA C 13 55.925 . . . . . . . 69 E CA . 26721 1 381 . 1 1 69 69 GLU CB C 13 29.541 . . . . . . . 69 E CB . 26721 1 382 . 1 1 69 69 GLU N N 15 120.299 . . . . . . . 69 E N . 26721 1 383 . 1 1 70 70 THR H H 1 8.209 . . . . . . . 70 T H . 26721 1 384 . 1 1 70 70 THR HA H 1 4.505 . . . . . . . 70 T HA . 26721 1 385 . 1 1 70 70 THR C C 13 176.428 . . . . . . . 70 T CO . 26721 1 386 . 1 1 70 70 THR CA C 13 59.236 . . . . . . . 70 T CA . 26721 1 387 . 1 1 70 70 THR CB C 13 69.217 . . . . . . . 70 T CB . 26721 1 388 . 1 1 70 70 THR N N 15 117.839 . . . . . . . 70 T N . 26721 1 389 . 1 1 71 71 PRO CA C 13 62.869 . . . . . . . 71 P CA . 26721 1 390 . 1 1 71 71 PRO CB C 13 31.128 . . . . . . . 71 P CB . 26721 1 391 . 1 1 72 72 GLU H H 1 7.964 . . . . . . . 72 E H . 26721 1 392 . 1 1 72 72 GLU HA H 1 4.004 . . . . . . . 72 E HA . 26721 1 393 . 1 1 72 72 GLU C C 13 176.168 . . . . . . . 72 E CO . 26721 1 394 . 1 1 72 72 GLU CA C 13 57.612 . . . . . . . 72 E CA . 26721 1 395 . 1 1 72 72 GLU CB C 13 30.236 . . . . . . . 72 E CB . 26721 1 396 . 1 1 72 72 GLU N N 15 126.301 . . . . . . . 72 E N . 26721 1 stop_ save_