data_19283 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19283 _Entry.Title ; Solution NMR structure of the RXFP2 LDLa module ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-06-03 _Entry.Accession_date 2013-06-03 _Entry.Last_release_date 2014-06-02 _Entry.Original_release_date 2014-06-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Emma Petrie . J. . 19283 2 Paul Gooley . R. . 19283 3 Ross Bathgate . A.D. . 19283 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19283 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'INSL3 receptor' . 19283 'LDL Class A module' . 19283 RXFP2 . 19283 signaling . 19283 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19283 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 107 19283 '15N chemical shifts' 43 19283 '1H chemical shifts' 254 19283 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 . . 2014-06-02 2013-06-03 original author . 19283 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 19283 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution NMR structure of the RXFP2 LDLa module' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be Published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Emma Petrie . J. . 19283 1 2 Paul Gooley . R. . 19283 1 3 Ross Bathgate . A.D. . 19283 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19283 _Assembly.ID 1 _Assembly.Name RXFP2_LDLa _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 RXFP2_LDLa 1 $RXFP2_LDLa A . yes native no no . . . 19283 1 2 'CALCIUM ION' 2 $entity_CA B . no native no no . . . 19283 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RXFP2_LDLa _Entity.Sf_category entity _Entity.Sf_framecode RXFP2_LDLa _Entity.Entry_ID 19283 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RXFP2_LDLa _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 ; GSMITPSCQKGYFPCGNLTK CLPRAFHCDGKDDCGNGADE ENCG ; _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 44 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4646.191 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2M96 . "Solution Nmr Structure Of The Rxfp2 Ldla Module" . . . . . 100.00 44 100.00 100.00 6.52e-23 . . . . 19283 1 2 no DBJ BAI45372 . "relaxin/insulin-like family peptide receptor 2 [synthetic construct]" . . . . . 100.00 754 100.00 100.00 1.83e-26 . . . . 19283 1 3 no GB AAI46280 . "Relaxin/insulin-like family peptide receptor 2, partial [synthetic construct]" . . . . . 100.00 754 100.00 100.00 1.83e-26 . . . . 19283 1 4 no GB AAI48730 . "Relaxin/insulin-like family peptide receptor 2 [synthetic construct]" . . . . . 100.00 754 100.00 100.00 1.83e-26 . . . . 19283 1 5 no GB AAL69324 . "LGR8 [Homo sapiens]" . . . . . 100.00 754 100.00 100.00 1.83e-26 . . . . 19283 1 6 no GB AAL73946 . "G protein-coupled receptor affecting testicular descent [Homo sapiens]" . . . . . 100.00 754 100.00 100.00 1.83e-26 . . . . 19283 1 7 no GB AAX85199 . "LGR8.1 [Homo sapiens]" . . . . . 100.00 730 100.00 100.00 1.72e-26 . . . . 19283 1 8 no REF NP_001159530 . "relaxin receptor 2 isoform 2 [Homo sapiens]" . . . . . 100.00 730 100.00 100.00 1.72e-26 . . . . 19283 1 9 no REF NP_570718 . "relaxin receptor 2 isoform 1 [Homo sapiens]" . . . . . 100.00 754 100.00 100.00 1.83e-26 . . . . 19283 1 10 no REF XP_002824193 . "PREDICTED: relaxin receptor 2 isoform X2 [Pongo abelii]" . . . . . 100.00 713 100.00 100.00 1.65e-26 . . . . 19283 1 11 no REF XP_002824194 . "PREDICTED: relaxin receptor 2 isoform X1 [Pongo abelii]" . . . . . 100.00 737 100.00 100.00 1.75e-26 . . . . 19283 1 12 no REF XP_003826911 . "PREDICTED: relaxin receptor 2 isoform X1 [Pan paniscus]" . . . . . 100.00 728 97.73 100.00 4.86e-26 . . . . 19283 1 13 no SP Q8WXD0 . "RecName: Full=Relaxin receptor 2; AltName: Full=G-protein coupled receptor 106; AltName: Full=G-protein coupled receptor affect" . . . . . 100.00 754 100.00 100.00 1.83e-26 . . . . 19283 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 1 GLY . 19283 1 2 2 SER . 19283 1 3 3 MET . 19283 1 4 4 ILE . 19283 1 5 5 THR . 19283 1 6 6 PRO . 19283 1 7 7 SER . 19283 1 8 8 CYS . 19283 1 9 9 GLN . 19283 1 10 10 LYS . 19283 1 11 11 GLY . 19283 1 12 12 TYR . 19283 1 13 13 PHE . 19283 1 14 14 PRO . 19283 1 15 15 CYS . 19283 1 16 16 GLY . 19283 1 17 17 ASN . 19283 1 18 18 LEU . 19283 1 19 19 THR . 19283 1 20 20 LYS . 19283 1 21 21 CYS . 19283 1 22 22 LEU . 19283 1 23 23 PRO . 19283 1 24 24 ARG . 19283 1 25 25 ALA . 19283 1 26 26 PHE . 19283 1 27 27 HIS . 19283 1 28 28 CYS . 19283 1 29 29 ASP . 19283 1 30 30 GLY . 19283 1 31 31 LYS . 19283 1 32 32 ASP . 19283 1 33 33 ASP . 19283 1 34 34 CYS . 19283 1 35 35 GLY . 19283 1 36 36 ASN . 19283 1 37 37 GLY . 19283 1 38 38 ALA . 19283 1 39 39 ASP . 19283 1 40 40 GLU . 19283 1 41 41 GLU . 19283 1 42 42 ASN . 19283 1 43 43 CYS . 19283 1 44 44 GLY . 19283 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 19283 1 . SER 2 2 19283 1 . MET 3 3 19283 1 . ILE 4 4 19283 1 . THR 5 5 19283 1 . PRO 6 6 19283 1 . SER 7 7 19283 1 . CYS 8 8 19283 1 . GLN 9 9 19283 1 . LYS 10 10 19283 1 . GLY 11 11 19283 1 . TYR 12 12 19283 1 . PHE 13 13 19283 1 . PRO 14 14 19283 1 . CYS 15 15 19283 1 . GLY 16 16 19283 1 . ASN 17 17 19283 1 . LEU 18 18 19283 1 . THR 19 19 19283 1 . LYS 20 20 19283 1 . CYS 21 21 19283 1 . LEU 22 22 19283 1 . PRO 23 23 19283 1 . ARG 24 24 19283 1 . ALA 25 25 19283 1 . PHE 26 26 19283 1 . HIS 27 27 19283 1 . CYS 28 28 19283 1 . ASP 29 29 19283 1 . GLY 30 30 19283 1 . LYS 31 31 19283 1 . ASP 32 32 19283 1 . ASP 33 33 19283 1 . CYS 34 34 19283 1 . GLY 35 35 19283 1 . ASN 36 36 19283 1 . GLY 37 37 19283 1 . ALA 38 38 19283 1 . ASP 39 39 19283 1 . GLU 40 40 19283 1 . GLU 41 41 19283 1 . ASN 42 42 19283 1 . CYS 43 43 19283 1 . GLY 44 44 19283 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 19283 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name 'CALCIUM ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _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 19283 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 19283 2 CA 'Three letter code' 19283 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 19283 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 CA CA 19283 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 19283 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $RXFP2_LDLa . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19283 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 19283 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $RXFP2_LDLa . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pGEV2_LDL8 . . . . . . 19283 1 2 2 $entity_CA . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19283 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 19283 _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 19283 CA [Ca++] SMILES CACTVS 3.341 19283 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 19283 CA [Ca+2] SMILES ACDLabs 10.04 19283 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 19283 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19283 CA InChI=1S/Ca/q+2 InChI InChI 1.03 19283 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 19283 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19283 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 . 19283 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19283 _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 RXFP2_LDLa '[U-99% 15N]' . . 1 $RXFP2_LDLa . . 2.0 . . mM . . . . 19283 1 2 imidazole 'natural abundance' . . . . . . 50 . . mM . . . . 19283 1 3 'CALCIUM ION' 'natural abundance' . . 2 $entity_CA . . 10 . . mM . . . . 19283 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19283 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19283 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19283 _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 RXFP2_LDLa '[U-99% 13C; U-99% 15N]' . . 1 $RXFP2_LDLa . . 2.5 . . mM . . . . 19283 2 2 imidazole 'natural abundance' . . . . . . 50 . . mM . . . . 19283 2 3 'CALCIUM ION' 'natural abundance' . . 2 $entity_CA . . 10 . . mM . . . . 19283 2 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19283 2 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19283 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 19283 _Sample.ID 3 _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 RXFP2_LDLa 'natural abundance' . . 1 $RXFP2_LDLa . . 0.5 . . mM . . . . 19283 3 2 imidazole [U-2H] . . . . . . 50 . . mM . . . . 19283 3 3 'CALCIUM ION' 'natural abundance' . . 2 $entity_CA . . 10 . . mM . . . . 19283 3 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19283 3 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19283 3 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 19283 _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 19283 1 pH 5.5 . pH 19283 1 pressure 1 . atm 19283 1 temperature 293 . K 19283 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19283 _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' . . 19283 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19283 1 stop_ save_ save_ccpNMR _Software.Sf_category software _Software.Sf_framecode ccpNMR _Software.Entry_ID 19283 _Software.ID 2 _Software.Name CcpNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 19283 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19283 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19283 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19283 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19283 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 19283 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 19283 _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 . 800 . . . 19283 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 19283 _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 . . . . . . . . . . . . . . . . 19283 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19283 1 3 '3D C(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19283 1 4 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19283 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19283 1 6 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19283 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19283 1 8 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19283 1 9 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19283 1 10 '3D HNHB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19283 1 11 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19283 1 12 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19283 1 13 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19283 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 19283 _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 . . . . . . . . . 19283 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19283 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19283 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 19283 _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 2 '3D CBCA(CO)NH' . . . 19283 1 3 '3D C(CO)NH' . . . 19283 1 5 '3D HBHA(CO)NH' . . . 19283 1 6 '3D H(CCO)NH' . . . 19283 1 7 '3D HCCH-TOCSY' . . . 19283 1 8 '3D HNCACB' . . . 19283 1 9 '3D HNCO' . . . 19283 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 1 1 GLY HA2 H 1 3.971 0.020 . 2 . . . A 1 GLY HA2 . 19283 1 2 . 1 1 1 1 GLY HA3 H 1 3.971 0.020 . 2 . . . A 1 GLY HA3 . 19283 1 3 . 1 1 1 1 GLY CA C 13 45.376 0.400 . 1 . . . A 1 GLY CA . 19283 1 4 . 1 1 2 2 SER HA H 1 4.450 0.020 . 1 . . . A 2 SER HA . 19283 1 5 . 1 1 2 2 SER HB2 H 1 3.812 0.020 . 2 . . . A 2 SER HB2 . 19283 1 6 . 1 1 2 2 SER HB3 H 1 4.448 0.020 . 2 . . . A 2 SER HB3 . 19283 1 7 . 1 1 2 2 SER CA C 13 58.088 0.400 . 1 . . . A 2 SER CA . 19283 1 8 . 1 1 2 2 SER CB C 13 64.021 0.400 . 1 . . . A 2 SER CB . 19283 1 9 . 1 1 3 3 MET H H 1 8.398 0.020 . 1 . . . A 3 MET H . 19283 1 10 . 1 1 3 3 MET HA H 1 4.500 0.020 . 1 . . . A 3 MET HA . 19283 1 11 . 1 1 3 3 MET HB2 H 1 2.075 0.020 . 2 . . . A 3 MET HB2 . 19283 1 12 . 1 1 3 3 MET HB3 H 1 1.996 0.020 . 2 . . . A 3 MET HB3 . 19283 1 13 . 1 1 3 3 MET HG2 H 1 2.531 0.020 . 2 . . . A 3 MET HG2 . 19283 1 14 . 1 1 3 3 MET HG3 H 1 2.531 0.020 . 2 . . . A 3 MET HG3 . 19283 1 15 . 1 1 3 3 MET CA C 13 55.524 0.400 . 1 . . . A 3 MET CA . 19283 1 16 . 1 1 3 3 MET N N 15 122.320 0.400 . 1 . . . A 3 MET N . 19283 1 17 . 1 1 4 4 ILE H H 1 8.162 0.020 . 1 . . . A 4 ILE H . 19283 1 18 . 1 1 4 4 ILE HA H 1 4.205 0.020 . 1 . . . A 4 ILE HA . 19283 1 19 . 1 1 4 4 ILE HB H 1 1.814 0.020 . 1 . . . A 4 ILE HB . 19283 1 20 . 1 1 4 4 ILE HG12 H 1 1.437 0.020 . 2 . . . A 4 ILE HG12 . 19283 1 21 . 1 1 4 4 ILE HG13 H 1 1.156 0.020 . 2 . . . A 4 ILE HG13 . 19283 1 22 . 1 1 4 4 ILE HG21 H 1 0.840 0.020 . 1 . . . A 4 ILE HG21 . 19283 1 23 . 1 1 4 4 ILE HG22 H 1 0.840 0.020 . 1 . . . A 4 ILE HG22 . 19283 1 24 . 1 1 4 4 ILE HG23 H 1 0.840 0.020 . 1 . . . A 4 ILE HG23 . 19283 1 25 . 1 1 4 4 ILE HD11 H 1 0.812 0.020 . 1 . . . A 4 ILE HD11 . 19283 1 26 . 1 1 4 4 ILE HD12 H 1 0.812 0.020 . 1 . . . A 4 ILE HD12 . 19283 1 27 . 1 1 4 4 ILE HD13 H 1 0.812 0.020 . 1 . . . A 4 ILE HD13 . 19283 1 28 . 1 1 4 4 ILE CA C 13 60.941 0.400 . 1 . . . A 4 ILE CA . 19283 1 29 . 1 1 4 4 ILE CB C 13 38.817 0.400 . 1 . . . A 4 ILE CB . 19283 1 30 . 1 1 4 4 ILE CG1 C 13 27.283 0.400 . 1 . . . A 4 ILE CG1 . 19283 1 31 . 1 1 4 4 ILE CG2 C 13 17.562 0.400 . 1 . . . A 4 ILE CG2 . 19283 1 32 . 1 1 4 4 ILE N N 15 122.503 0.400 . 1 . . . A 4 ILE N . 19283 1 33 . 1 1 5 5 THR H H 1 8.278 0.020 . 1 . . . A 5 THR H . 19283 1 34 . 1 1 5 5 THR HA H 1 4.582 0.020 . 1 . . . A 5 THR HA . 19283 1 35 . 1 1 5 5 THR HB H 1 4.081 0.020 . 1 . . . A 5 THR HB . 19283 1 36 . 1 1 5 5 THR HG21 H 1 1.214 0.020 . 1 . . . A 5 THR HG21 . 19283 1 37 . 1 1 5 5 THR HG22 H 1 1.214 0.020 . 1 . . . A 5 THR HG22 . 19283 1 38 . 1 1 5 5 THR HG23 H 1 1.214 0.020 . 1 . . . A 5 THR HG23 . 19283 1 39 . 1 1 5 5 THR CA C 13 59.724 0.400 . 1 . . . A 5 THR CA . 19283 1 40 . 1 1 5 5 THR CB C 13 69.776 0.400 . 1 . . . A 5 THR CB . 19283 1 41 . 1 1 5 5 THR CG2 C 13 22.887 0.400 . 1 . . . A 5 THR CG2 . 19283 1 42 . 1 1 5 5 THR N N 15 121.702 0.400 . 1 . . . A 5 THR N . 19283 1 43 . 1 1 6 6 PRO HA H 1 4.415 0.020 . 1 . . . A 6 PRO HA . 19283 1 44 . 1 1 6 6 PRO HB2 H 1 1.890 0.020 . 2 . . . A 6 PRO HB2 . 19283 1 45 . 1 1 6 6 PRO HB3 H 1 2.246 0.020 . 2 . . . A 6 PRO HB3 . 19283 1 46 . 1 1 6 6 PRO HG2 H 1 2.001 0.020 . 2 . . . A 6 PRO HG2 . 19283 1 47 . 1 1 6 6 PRO HG3 H 1 1.929 0.020 . 2 . . . A 6 PRO HG3 . 19283 1 48 . 1 1 6 6 PRO HD2 H 1 3.847 0.020 . 2 . . . A 6 PRO HD2 . 19283 1 49 . 1 1 6 6 PRO HD3 H 1 3.704 0.020 . 2 . . . A 6 PRO HD3 . 19283 1 50 . 1 1 6 6 PRO CA C 13 63.232 0.400 . 1 . . . A 6 PRO CA . 19283 1 51 . 1 1 6 6 PRO CB C 13 32.443 0.400 . 1 . . . A 6 PRO CB . 19283 1 52 . 1 1 6 6 PRO CG C 13 27.460 0.400 . 1 . . . A 6 PRO CG . 19283 1 53 . 1 1 6 6 PRO CD C 13 51.317 0.400 . 1 . . . A 6 PRO CD . 19283 1 54 . 1 1 7 7 SER H H 1 8.337 0.020 . 1 . . . A 7 SER H . 19283 1 55 . 1 1 7 7 SER HA H 1 4.467 0.020 . 1 . . . A 7 SER HA . 19283 1 56 . 1 1 7 7 SER HB2 H 1 3.799 0.020 . 2 . . . A 7 SER HB2 . 19283 1 57 . 1 1 7 7 SER HB3 H 1 3.799 0.020 . 2 . . . A 7 SER HB3 . 19283 1 58 . 1 1 7 7 SER CA C 13 58.535 0.400 . 1 . . . A 7 SER CA . 19283 1 59 . 1 1 7 7 SER N N 15 116.292 0.400 . 1 . . . A 7 SER N . 19283 1 60 . 1 1 8 8 CYS H H 1 8.381 0.020 . 1 . . . A 8 CYS H . 19283 1 61 . 1 1 8 8 CYS HA H 1 4.791 0.020 . 1 . . . A 8 CYS HA . 19283 1 62 . 1 1 8 8 CYS HB2 H 1 2.982 0.020 . 2 . . . A 8 CYS HB2 . 19283 1 63 . 1 1 8 8 CYS HB3 H 1 2.565 0.020 . 2 . . . A 8 CYS HB3 . 19283 1 64 . 1 1 8 8 CYS CA C 13 52.736 0.400 . 1 . . . A 8 CYS CA . 19283 1 65 . 1 1 8 8 CYS CB C 13 40.977 0.400 . 1 . . . A 8 CYS CB . 19283 1 66 . 1 1 8 8 CYS N N 15 119.603 0.400 . 1 . . . A 8 CYS N . 19283 1 67 . 1 1 9 9 GLN H H 1 8.849 0.020 . 1 . . . A 9 GLN H . 19283 1 68 . 1 1 9 9 GLN HA H 1 4.189 0.020 . 1 . . . A 9 GLN HA . 19283 1 69 . 1 1 9 9 GLN HB2 H 1 1.912 0.020 . 2 . . . A 9 GLN HB2 . 19283 1 70 . 1 1 9 9 GLN HB3 H 1 1.736 0.020 . 2 . . . A 9 GLN HB3 . 19283 1 71 . 1 1 9 9 GLN HG2 H 1 2.012 0.020 . 2 . . . A 9 GLN HG2 . 19283 1 72 . 1 1 9 9 GLN HG3 H 1 2.121 0.020 . 2 . . . A 9 GLN HG3 . 19283 1 73 . 1 1 9 9 GLN HE21 H 1 6.862 0.020 . 2 . . . A 9 GLN HE21 . 19283 1 74 . 1 1 9 9 GLN HE22 H 1 7.519 0.020 . 2 . . . A 9 GLN HE22 . 19283 1 75 . 1 1 9 9 GLN CA C 13 55.411 0.400 . 1 . . . A 9 GLN CA . 19283 1 76 . 1 1 9 9 GLN CB C 13 29.646 0.400 . 1 . . . A 9 GLN CB . 19283 1 77 . 1 1 9 9 GLN CG C 13 33.726 0.400 . 1 . . . A 9 GLN CG . 19283 1 78 . 1 1 9 9 GLN N N 15 121.666 0.400 . 1 . . . A 9 GLN N . 19283 1 79 . 1 1 9 9 GLN NE2 N 15 112.349 0.400 . 1 . . . A 9 GLN NE2 . 19283 1 80 . 1 1 10 10 LYS H H 1 8.404 0.020 . 1 . . . A 10 LYS H . 19283 1 81 . 1 1 10 10 LYS HA H 1 4.147 0.020 . 1 . . . A 10 LYS HA . 19283 1 82 . 1 1 10 10 LYS HB2 H 1 1.826 0.020 . 2 . . . A 10 LYS HB2 . 19283 1 83 . 1 1 10 10 LYS HB3 H 1 1.808 0.020 . 2 . . . A 10 LYS HB3 . 19283 1 84 . 1 1 10 10 LYS HG2 H 1 1.453 0.020 . 2 . . . A 10 LYS HG2 . 19283 1 85 . 1 1 10 10 LYS HG3 H 1 1.541 0.020 . 2 . . . A 10 LYS HG3 . 19283 1 86 . 1 1 10 10 LYS HD2 H 1 1.721 0.020 . 2 . . . A 10 LYS HD2 . 19283 1 87 . 1 1 10 10 LYS HD3 H 1 1.720 0.020 . 2 . . . A 10 LYS HD3 . 19283 1 88 . 1 1 10 10 LYS HE2 H 1 3.013 0.020 . 2 . . . A 10 LYS HE2 . 19283 1 89 . 1 1 10 10 LYS HE3 H 1 3.013 0.020 . 2 . . . A 10 LYS HE3 . 19283 1 90 . 1 1 10 10 LYS CA C 13 58.495 0.400 . 1 . . . A 10 LYS CA . 19283 1 91 . 1 1 10 10 LYS CB C 13 32.243 0.400 . 1 . . . A 10 LYS CB . 19283 1 92 . 1 1 10 10 LYS CG C 13 24.904 0.400 . 1 . . . A 10 LYS CG . 19283 1 93 . 1 1 10 10 LYS CD C 13 29.398 0.400 . 1 . . . A 10 LYS CD . 19283 1 94 . 1 1 10 10 LYS CE C 13 42.057 0.400 . 1 . . . A 10 LYS CE . 19283 1 95 . 1 1 10 10 LYS N N 15 121.116 0.400 . 1 . . . A 10 LYS N . 19283 1 96 . 1 1 11 11 GLY H H 1 9.046 0.020 . 1 . . . A 11 GLY H . 19283 1 97 . 1 1 11 11 GLY HA2 H 1 3.712 0.020 . 2 . . . A 11 GLY HA2 . 19283 1 98 . 1 1 11 11 GLY HA3 H 1 4.349 0.020 . 2 . . . A 11 GLY HA3 . 19283 1 99 . 1 1 11 11 GLY CA C 13 45.286 0.400 . 1 . . . A 11 GLY CA . 19283 1 100 . 1 1 11 11 GLY N N 15 112.504 0.400 . 1 . . . A 11 GLY N . 19283 1 101 . 1 1 12 12 TYR H H 1 8.449 0.020 . 1 . . . A 12 TYR H . 19283 1 102 . 1 1 12 12 TYR HA H 1 5.310 0.020 . 1 . . . A 12 TYR HA . 19283 1 103 . 1 1 12 12 TYR HB2 H 1 3.313 0.020 . 2 . . . A 12 TYR HB2 . 19283 1 104 . 1 1 12 12 TYR HB3 H 1 2.426 0.020 . 2 . . . A 12 TYR HB3 . 19283 1 105 . 1 1 12 12 TYR HD1 H 1 6.653 0.020 . 1 . . . A 12 TYR HD1 . 19283 1 106 . 1 1 12 12 TYR HD2 H 1 6.653 0.020 . 1 . . . A 12 TYR HD2 . 19283 1 107 . 1 1 12 12 TYR HE1 H 1 6.721 0.020 . 1 . . . A 12 TYR HE1 . 19283 1 108 . 1 1 12 12 TYR HE2 H 1 6.721 0.020 . 1 . . . A 12 TYR HE2 . 19283 1 109 . 1 1 12 12 TYR CA C 13 56.384 0.400 . 1 . . . A 12 TYR CA . 19283 1 110 . 1 1 12 12 TYR CB C 13 41.083 0.400 . 1 . . . A 12 TYR CB . 19283 1 111 . 1 1 12 12 TYR N N 15 122.192 0.400 . 1 . . . A 12 TYR N . 19283 1 112 . 1 1 13 13 PHE H H 1 9.541 0.020 . 1 . . . A 13 PHE H . 19283 1 113 . 1 1 13 13 PHE HA H 1 5.214 0.020 . 1 . . . A 13 PHE HA . 19283 1 114 . 1 1 13 13 PHE HB2 H 1 3.100 0.020 . 2 . . . A 13 PHE HB2 . 19283 1 115 . 1 1 13 13 PHE HB3 H 1 2.885 0.020 . 2 . . . A 13 PHE HB3 . 19283 1 116 . 1 1 13 13 PHE HD1 H 1 7.082 0.020 . 1 . . . A 13 PHE HD1 . 19283 1 117 . 1 1 13 13 PHE HD2 H 1 7.082 0.020 . 1 . . . A 13 PHE HD2 . 19283 1 118 . 1 1 13 13 PHE HE1 H 1 7.027 0.020 . 1 . . . A 13 PHE HE1 . 19283 1 119 . 1 1 13 13 PHE HE2 H 1 7.027 0.020 . 1 . . . A 13 PHE HE2 . 19283 1 120 . 1 1 13 13 PHE HZ H 1 7.155 0.020 . 1 . . . A 13 PHE HZ . 19283 1 121 . 1 1 13 13 PHE CA C 13 54.578 0.400 . 1 . . . A 13 PHE CA . 19283 1 122 . 1 1 13 13 PHE CB C 13 41.184 0.400 . 1 . . . A 13 PHE CB . 19283 1 123 . 1 1 13 13 PHE CD1 C 13 134.939 0.400 . 1 . . . A 13 PHE CD1 . 19283 1 124 . 1 1 13 13 PHE CD2 C 13 134.939 0.400 . 1 . . . A 13 PHE CD2 . 19283 1 125 . 1 1 13 13 PHE N N 15 119.921 0.400 . 1 . . . A 13 PHE N . 19283 1 126 . 1 1 14 14 PRO HA H 1 5.064 0.020 . 1 . . . A 14 PRO HA . 19283 1 127 . 1 1 14 14 PRO HB2 H 1 2.065 0.020 . 2 . . . A 14 PRO HB2 . 19283 1 128 . 1 1 14 14 PRO HB3 H 1 2.209 0.020 . 2 . . . A 14 PRO HB3 . 19283 1 129 . 1 1 14 14 PRO HG2 H 1 2.218 0.020 . 2 . . . A 14 PRO HG2 . 19283 1 130 . 1 1 14 14 PRO HG3 H 1 2.106 0.020 . 2 . . . A 14 PRO HG3 . 19283 1 131 . 1 1 14 14 PRO HD3 H 1 3.761 0.020 . 2 . . . A 14 PRO HD3 . 19283 1 132 . 1 1 14 14 PRO CA C 13 62.163 0.400 . 1 . . . A 14 PRO CA . 19283 1 133 . 1 1 14 14 PRO CB C 13 32.885 0.400 . 1 . . . A 14 PRO CB . 19283 1 134 . 1 1 14 14 PRO CG C 13 27.015 0.400 . 1 . . . A 14 PRO CG . 19283 1 135 . 1 1 14 14 PRO CD C 13 50.674 0.400 . 1 . . . A 14 PRO CD . 19283 1 136 . 1 1 15 15 CYS H H 1 8.183 0.020 . 1 . . . A 15 CYS H . 19283 1 137 . 1 1 15 15 CYS HA H 1 4.827 0.020 . 1 . . . A 15 CYS HA . 19283 1 138 . 1 1 15 15 CYS HB2 H 1 3.422 0.020 . 2 . . . A 15 CYS HB2 . 19283 1 139 . 1 1 15 15 CYS HB3 H 1 2.824 0.020 . 2 . . . A 15 CYS HB3 . 19283 1 140 . 1 1 15 15 CYS CA C 13 55.136 0.400 . 1 . . . A 15 CYS CA . 19283 1 141 . 1 1 15 15 CYS CB C 13 38.087 0.400 . 1 . . . A 15 CYS CB . 19283 1 142 . 1 1 15 15 CYS N N 15 119.902 0.400 . 1 . . . A 15 CYS N . 19283 1 143 . 1 1 16 16 GLY H H 1 8.055 0.020 . 1 . . . A 16 GLY H . 19283 1 144 . 1 1 16 16 GLY HA2 H 1 3.992 0.020 . 2 . . . A 16 GLY HA2 . 19283 1 145 . 1 1 16 16 GLY HA3 H 1 3.739 0.020 . 2 . . . A 16 GLY HA3 . 19283 1 146 . 1 1 16 16 GLY CA C 13 47.158 0.400 . 1 . . . A 16 GLY CA . 19283 1 147 . 1 1 16 16 GLY N N 15 112.243 0.400 . 1 . . . A 16 GLY N . 19283 1 148 . 1 1 17 17 ASN H H 1 8.674 0.020 . 1 . . . A 17 ASN H . 19283 1 149 . 1 1 17 17 ASN HA H 1 4.585 0.020 . 1 . . . A 17 ASN HA . 19283 1 150 . 1 1 17 17 ASN HB2 H 1 2.821 0.020 . 2 . . . A 17 ASN HB2 . 19283 1 151 . 1 1 17 17 ASN HB3 H 1 2.946 0.020 . 2 . . . A 17 ASN HB3 . 19283 1 152 . 1 1 17 17 ASN HD21 H 1 6.895 0.020 . 2 . . . A 17 ASN HD21 . 19283 1 153 . 1 1 17 17 ASN HD22 H 1 7.561 0.020 . 2 . . . A 17 ASN HD22 . 19283 1 154 . 1 1 17 17 ASN CA C 13 53.554 0.400 . 1 . . . A 17 ASN CA . 19283 1 155 . 1 1 17 17 ASN CB C 13 38.014 0.400 . 1 . . . A 17 ASN CB . 19283 1 156 . 1 1 17 17 ASN N N 15 123.356 0.400 . 1 . . . A 17 ASN N . 19283 1 157 . 1 1 17 17 ASN ND2 N 15 111.839 0.400 . 1 . . . A 17 ASN ND2 . 19283 1 158 . 1 1 18 18 LEU H H 1 7.693 0.020 . 1 . . . A 18 LEU H . 19283 1 159 . 1 1 18 18 LEU HA H 1 4.493 0.020 . 1 . . . A 18 LEU HA . 19283 1 160 . 1 1 18 18 LEU HB2 H 1 1.786 0.020 . 2 . . . A 18 LEU HB2 . 19283 1 161 . 1 1 18 18 LEU HB3 H 1 1.598 0.020 . 2 . . . A 18 LEU HB3 . 19283 1 162 . 1 1 18 18 LEU HG H 1 1.704 0.020 . 1 . . . A 18 LEU HG . 19283 1 163 . 1 1 18 18 LEU HD11 H 1 0.881 0.020 . 2 . . . A 18 LEU HD11 . 19283 1 164 . 1 1 18 18 LEU HD12 H 1 0.881 0.020 . 2 . . . A 18 LEU HD12 . 19283 1 165 . 1 1 18 18 LEU HD13 H 1 0.881 0.020 . 2 . . . A 18 LEU HD13 . 19283 1 166 . 1 1 18 18 LEU HD21 H 1 0.880 0.020 . 2 . . . A 18 LEU HD21 . 19283 1 167 . 1 1 18 18 LEU HD22 H 1 0.880 0.020 . 2 . . . A 18 LEU HD22 . 19283 1 168 . 1 1 18 18 LEU HD23 H 1 0.880 0.020 . 2 . . . A 18 LEU HD23 . 19283 1 169 . 1 1 18 18 LEU CA C 13 54.336 0.400 . 1 . . . A 18 LEU CA . 19283 1 170 . 1 1 18 18 LEU CB C 13 43.055 0.400 . 1 . . . A 18 LEU CB . 19283 1 171 . 1 1 18 18 LEU CG C 13 27.088 0.400 . 1 . . . A 18 LEU CG . 19283 1 172 . 1 1 18 18 LEU CD1 C 13 22.872 0.400 . 1 . . . A 18 LEU CD1 . 19283 1 173 . 1 1 18 18 LEU CD2 C 13 25.660 0.400 . 1 . . . A 18 LEU CD2 . 19283 1 174 . 1 1 18 18 LEU N N 15 119.935 0.400 . 1 . . . A 18 LEU N . 19283 1 175 . 1 1 19 19 THR H H 1 8.202 0.020 . 1 . . . A 19 THR H . 19283 1 176 . 1 1 19 19 THR HA H 1 4.074 0.020 . 1 . . . A 19 THR HA . 19283 1 177 . 1 1 19 19 THR HB H 1 4.311 0.020 . 1 . . . A 19 THR HB . 19283 1 178 . 1 1 19 19 THR HG21 H 1 1.201 0.020 . 1 . . . A 19 THR HG21 . 19283 1 179 . 1 1 19 19 THR HG22 H 1 1.201 0.020 . 1 . . . A 19 THR HG22 . 19283 1 180 . 1 1 19 19 THR HG23 H 1 1.201 0.020 . 1 . . . A 19 THR HG23 . 19283 1 181 . 1 1 19 19 THR CA C 13 61.657 0.400 . 1 . . . A 19 THR CA . 19283 1 182 . 1 1 19 19 THR CB C 13 68.103 0.400 . 1 . . . A 19 THR CB . 19283 1 183 . 1 1 19 19 THR CG2 C 13 22.016 0.400 . 1 . . . A 19 THR CG2 . 19283 1 184 . 1 1 19 19 THR N N 15 113.712 0.400 . 1 . . . A 19 THR N . 19283 1 185 . 1 1 20 20 LYS H H 1 7.480 0.020 . 1 . . . A 20 LYS H . 19283 1 186 . 1 1 20 20 LYS HA H 1 4.259 0.020 . 1 . . . A 20 LYS HA . 19283 1 187 . 1 1 20 20 LYS HB2 H 1 1.499 0.020 . 2 . . . A 20 LYS HB2 . 19283 1 188 . 1 1 20 20 LYS HB3 H 1 1.770 0.020 . 2 . . . A 20 LYS HB3 . 19283 1 189 . 1 1 20 20 LYS HG2 H 1 1.393 0.020 . 2 . . . A 20 LYS HG2 . 19283 1 190 . 1 1 20 20 LYS HG3 H 1 1.204 0.020 . 2 . . . A 20 LYS HG3 . 19283 1 191 . 1 1 20 20 LYS HD2 H 1 1.789 0.020 . 2 . . . A 20 LYS HD2 . 19283 1 192 . 1 1 20 20 LYS HD3 H 1 1.789 0.020 . 2 . . . A 20 LYS HD3 . 19283 1 193 . 1 1 20 20 LYS HE2 H 1 3.002 0.020 . 2 . . . A 20 LYS HE2 . 19283 1 194 . 1 1 20 20 LYS HE3 H 1 3.002 0.020 . 2 . . . A 20 LYS HE3 . 19283 1 195 . 1 1 20 20 LYS CA C 13 56.532 0.400 . 1 . . . A 20 LYS CA . 19283 1 196 . 1 1 20 20 LYS CB C 13 34.993 0.400 . 1 . . . A 20 LYS CB . 19283 1 197 . 1 1 20 20 LYS CG C 13 24.882 0.400 . 1 . . . A 20 LYS CG . 19283 1 198 . 1 1 20 20 LYS CD C 13 29.899 0.400 . 1 . . . A 20 LYS CD . 19283 1 199 . 1 1 20 20 LYS CE C 13 42.204 0.400 . 1 . . . A 20 LYS CE . 19283 1 200 . 1 1 20 20 LYS N N 15 123.274 0.400 . 1 . . . A 20 LYS N . 19283 1 201 . 1 1 21 21 CYS H H 1 8.489 0.020 . 1 . . . A 21 CYS H . 19283 1 202 . 1 1 21 21 CYS HA H 1 5.326 0.020 . 1 . . . A 21 CYS HA . 19283 1 203 . 1 1 21 21 CYS HB2 H 1 3.063 0.020 . 2 . . . A 21 CYS HB2 . 19283 1 204 . 1 1 21 21 CYS HB3 H 1 2.690 0.020 . 2 . . . A 21 CYS HB3 . 19283 1 205 . 1 1 21 21 CYS CA C 13 54.861 0.400 . 1 . . . A 21 CYS CA . 19283 1 206 . 1 1 21 21 CYS CB C 13 45.734 0.400 . 1 . . . A 21 CYS CB . 19283 1 207 . 1 1 21 21 CYS N N 15 123.003 0.400 . 1 . . . A 21 CYS N . 19283 1 208 . 1 1 22 22 LEU H H 1 8.853 0.020 . 1 . . . A 22 LEU H . 19283 1 209 . 1 1 22 22 LEU HA H 1 4.898 0.020 . 1 . . . A 22 LEU HA . 19283 1 210 . 1 1 22 22 LEU HB2 H 1 1.261 0.020 . 2 . . . A 22 LEU HB2 . 19283 1 211 . 1 1 22 22 LEU HB3 H 1 1.128 0.020 . 2 . . . A 22 LEU HB3 . 19283 1 212 . 1 1 22 22 LEU HG H 1 1.474 0.020 . 1 . . . A 22 LEU HG . 19283 1 213 . 1 1 22 22 LEU HD11 H 1 0.826 0.020 . 2 . . . A 22 LEU HD11 . 19283 1 214 . 1 1 22 22 LEU HD12 H 1 0.826 0.020 . 2 . . . A 22 LEU HD12 . 19283 1 215 . 1 1 22 22 LEU HD13 H 1 0.826 0.020 . 2 . . . A 22 LEU HD13 . 19283 1 216 . 1 1 22 22 LEU HD21 H 1 0.757 0.020 . 2 . . . A 22 LEU HD21 . 19283 1 217 . 1 1 22 22 LEU HD22 H 1 0.757 0.020 . 2 . . . A 22 LEU HD22 . 19283 1 218 . 1 1 22 22 LEU HD23 H 1 0.757 0.020 . 2 . . . A 22 LEU HD23 . 19283 1 219 . 1 1 22 22 LEU CA C 13 51.452 0.400 . 1 . . . A 22 LEU CA . 19283 1 220 . 1 1 22 22 LEU CB C 13 45.053 0.400 . 1 . . . A 22 LEU CB . 19283 1 221 . 1 1 22 22 LEU CG C 13 27.137 0.400 . 1 . . . A 22 LEU CG . 19283 1 222 . 1 1 22 22 LEU CD1 C 13 23.468 0.400 . 1 . . . A 22 LEU CD1 . 19283 1 223 . 1 1 22 22 LEU CD2 C 13 29.107 0.400 . 1 . . . A 22 LEU CD2 . 19283 1 224 . 1 1 22 22 LEU N N 15 122.788 0.400 . 1 . . . A 22 LEU N . 19283 1 225 . 1 1 23 23 PRO HA H 1 3.599 0.020 . 1 . . . A 23 PRO HA . 19283 1 226 . 1 1 23 23 PRO HB2 H 1 1.874 0.020 . 2 . . . A 23 PRO HB2 . 19283 1 227 . 1 1 23 23 PRO HB3 H 1 1.525 0.020 . 2 . . . A 23 PRO HB3 . 19283 1 228 . 1 1 23 23 PRO HG2 H 1 1.549 0.020 . 2 . . . A 23 PRO HG2 . 19283 1 229 . 1 1 23 23 PRO HG3 H 1 1.601 0.020 . 2 . . . A 23 PRO HG3 . 19283 1 230 . 1 1 23 23 PRO HD2 H 1 3.245 0.020 . 2 . . . A 23 PRO HD2 . 19283 1 231 . 1 1 23 23 PRO HD3 H 1 3.587 0.020 . 2 . . . A 23 PRO HD3 . 19283 1 232 . 1 1 23 23 PRO CA C 13 62.649 0.400 . 1 . . . A 23 PRO CA . 19283 1 233 . 1 1 23 23 PRO CB C 13 31.974 0.400 . 1 . . . A 23 PRO CB . 19283 1 234 . 1 1 23 23 PRO CG C 13 27.230 0.400 . 1 . . . A 23 PRO CG . 19283 1 235 . 1 1 23 23 PRO CD C 13 50.401 0.400 . 1 . . . A 23 PRO CD . 19283 1 236 . 1 1 24 24 ARG H H 1 8.029 0.020 . 1 . . . A 24 ARG H . 19283 1 237 . 1 1 24 24 ARG HA H 1 4.047 0.020 . 1 . . . A 24 ARG HA . 19283 1 238 . 1 1 24 24 ARG HB2 H 1 1.848 0.020 . 2 . . . A 24 ARG HB2 . 19283 1 239 . 1 1 24 24 ARG HB3 H 1 1.799 0.020 . 2 . . . A 24 ARG HB3 . 19283 1 240 . 1 1 24 24 ARG HG2 H 1 1.647 0.020 . 2 . . . A 24 ARG HG2 . 19283 1 241 . 1 1 24 24 ARG HG3 H 1 1.647 0.020 . 2 . . . A 24 ARG HG3 . 19283 1 242 . 1 1 24 24 ARG HD2 H 1 3.164 0.020 . 2 . . . A 24 ARG HD2 . 19283 1 243 . 1 1 24 24 ARG HD3 H 1 3.164 0.020 . 2 . . . A 24 ARG HD3 . 19283 1 244 . 1 1 24 24 ARG CA C 13 59.718 0.400 . 1 . . . A 24 ARG CA . 19283 1 245 . 1 1 24 24 ARG CB C 13 29.989 0.400 . 1 . . . A 24 ARG CB . 19283 1 246 . 1 1 24 24 ARG CG C 13 27.492 0.400 . 1 . . . A 24 ARG CG . 19283 1 247 . 1 1 24 24 ARG CD C 13 43.210 0.400 . 1 . . . A 24 ARG CD . 19283 1 248 . 1 1 24 24 ARG N N 15 121.052 0.400 . 1 . . . A 24 ARG N . 19283 1 249 . 1 1 25 25 ALA H H 1 8.513 0.020 . 1 . . . A 25 ALA H . 19283 1 250 . 1 1 25 25 ALA HA H 1 4.107 0.020 . 1 . . . A 25 ALA HA . 19283 1 251 . 1 1 25 25 ALA HB1 H 1 1.180 0.020 . 1 . . . A 25 ALA HB1 . 19283 1 252 . 1 1 25 25 ALA HB2 H 1 1.180 0.020 . 1 . . . A 25 ALA HB2 . 19283 1 253 . 1 1 25 25 ALA HB3 H 1 1.180 0.020 . 1 . . . A 25 ALA HB3 . 19283 1 254 . 1 1 25 25 ALA CA C 13 54.816 0.400 . 1 . . . A 25 ALA CA . 19283 1 255 . 1 1 25 25 ALA N N 15 121.473 0.400 . 1 . . . A 25 ALA N . 19283 1 256 . 1 1 26 26 PHE H H 1 7.973 0.020 . 1 . . . A 26 PHE H . 19283 1 257 . 1 1 26 26 PHE HA H 1 4.940 0.020 . 1 . . . A 26 PHE HA . 19283 1 258 . 1 1 26 26 PHE HB2 H 1 3.052 0.020 . 2 . . . A 26 PHE HB2 . 19283 1 259 . 1 1 26 26 PHE HB3 H 1 3.816 0.020 . 2 . . . A 26 PHE HB3 . 19283 1 260 . 1 1 26 26 PHE HD1 H 1 7.244 0.020 . 1 . . . A 26 PHE HD1 . 19283 1 261 . 1 1 26 26 PHE HD2 H 1 7.244 0.020 . 1 . . . A 26 PHE HD2 . 19283 1 262 . 1 1 26 26 PHE HZ H 1 7.360 0.020 . 1 . . . A 26 PHE HZ . 19283 1 263 . 1 1 26 26 PHE CA C 13 56.391 0.400 . 1 . . . A 26 PHE CA . 19283 1 264 . 1 1 26 26 PHE CB C 13 37.612 0.400 . 1 . . . A 26 PHE CB . 19283 1 265 . 1 1 26 26 PHE N N 15 112.036 0.400 . 1 . . . A 26 PHE N . 19283 1 266 . 1 1 27 27 HIS H H 1 8.535 0.020 . 1 . . . A 27 HIS H . 19283 1 267 . 1 1 27 27 HIS HA H 1 4.719 0.020 . 1 . . . A 27 HIS HA . 19283 1 268 . 1 1 27 27 HIS HB2 H 1 3.305 0.020 . 2 . . . A 27 HIS HB2 . 19283 1 269 . 1 1 27 27 HIS HB3 H 1 2.391 0.020 . 2 . . . A 27 HIS HB3 . 19283 1 270 . 1 1 27 27 HIS HD2 H 1 6.942 0.020 . 1 . . . A 27 HIS HD2 . 19283 1 271 . 1 1 27 27 HIS HE1 H 1 8.660 0.020 . 1 . . . A 27 HIS HE1 . 19283 1 272 . 1 1 27 27 HIS CB C 13 28.429 0.400 . 1 . . . A 27 HIS CB . 19283 1 273 . 1 1 27 27 HIS N N 15 125.821 0.400 . 1 . . . A 27 HIS N . 19283 1 274 . 1 1 28 28 CYS H H 1 8.840 0.020 . 1 . . . A 28 CYS H . 19283 1 275 . 1 1 28 28 CYS HA H 1 4.683 0.020 . 1 . . . A 28 CYS HA . 19283 1 276 . 1 1 28 28 CYS HB2 H 1 3.076 0.020 . 2 . . . A 28 CYS HB2 . 19283 1 277 . 1 1 28 28 CYS HB3 H 1 2.777 0.020 . 2 . . . A 28 CYS HB3 . 19283 1 278 . 1 1 28 28 CYS CA C 13 56.365 0.400 . 1 . . . A 28 CYS CA . 19283 1 279 . 1 1 28 28 CYS CB C 13 36.346 0.400 . 1 . . . A 28 CYS CB . 19283 1 280 . 1 1 28 28 CYS N N 15 125.400 0.400 . 1 . . . A 28 CYS N . 19283 1 281 . 1 1 29 29 ASP H H 1 9.539 0.020 . 1 . . . A 29 ASP H . 19283 1 282 . 1 1 29 29 ASP HA H 1 4.806 0.020 . 1 . . . A 29 ASP HA . 19283 1 283 . 1 1 29 29 ASP HB2 H 1 2.585 0.020 . 2 . . . A 29 ASP HB2 . 19283 1 284 . 1 1 29 29 ASP HB3 H 1 3.074 0.020 . 2 . . . A 29 ASP HB3 . 19283 1 285 . 1 1 29 29 ASP CA C 13 52.838 0.400 . 1 . . . A 29 ASP CA . 19283 1 286 . 1 1 29 29 ASP CB C 13 41.416 0.400 . 1 . . . A 29 ASP CB . 19283 1 287 . 1 1 29 29 ASP N N 15 120.999 0.400 . 1 . . . A 29 ASP N . 19283 1 288 . 1 1 30 30 GLY H H 1 9.267 0.020 . 1 . . . A 30 GLY H . 19283 1 289 . 1 1 30 30 GLY HA2 H 1 4.191 0.020 . 2 . . . A 30 GLY HA2 . 19283 1 290 . 1 1 30 30 GLY HA3 H 1 3.524 0.020 . 2 . . . A 30 GLY HA3 . 19283 1 291 . 1 1 30 30 GLY CA C 13 45.588 0.400 . 1 . . . A 30 GLY CA . 19283 1 292 . 1 1 30 30 GLY N N 15 110.119 0.400 . 1 . . . A 30 GLY N . 19283 1 293 . 1 1 31 31 LYS H H 1 7.306 0.020 . 1 . . . A 31 LYS H . 19283 1 294 . 1 1 31 31 LYS HA H 1 4.756 0.020 . 1 . . . A 31 LYS HA . 19283 1 295 . 1 1 31 31 LYS HB2 H 1 1.819 0.020 . 2 . . . A 31 LYS HB2 . 19283 1 296 . 1 1 31 31 LYS HB3 H 1 1.553 0.020 . 2 . . . A 31 LYS HB3 . 19283 1 297 . 1 1 31 31 LYS HG2 H 1 1.467 0.020 . 2 . . . A 31 LYS HG2 . 19283 1 298 . 1 1 31 31 LYS HG3 H 1 1.070 0.020 . 2 . . . A 31 LYS HG3 . 19283 1 299 . 1 1 31 31 LYS HD2 H 1 1.496 0.020 . 2 . . . A 31 LYS HD2 . 19283 1 300 . 1 1 31 31 LYS HD3 H 1 1.464 0.020 . 2 . . . A 31 LYS HD3 . 19283 1 301 . 1 1 31 31 LYS HE2 H 1 2.909 0.020 . 2 . . . A 31 LYS HE2 . 19283 1 302 . 1 1 31 31 LYS HE3 H 1 2.739 0.020 . 2 . . . A 31 LYS HE3 . 19283 1 303 . 1 1 31 31 LYS CB C 13 35.004 0.400 . 1 . . . A 31 LYS CB . 19283 1 304 . 1 1 31 31 LYS CG C 13 23.546 0.400 . 1 . . . A 31 LYS CG . 19283 1 305 . 1 1 31 31 LYS CD C 13 29.137 0.400 . 1 . . . A 31 LYS CD . 19283 1 306 . 1 1 31 31 LYS CE C 13 42.503 0.400 . 1 . . . A 31 LYS CE . 19283 1 307 . 1 1 31 31 LYS N N 15 115.357 0.400 . 1 . . . A 31 LYS N . 19283 1 308 . 1 1 32 32 ASP H H 1 9.038 0.020 . 1 . . . A 32 ASP H . 19283 1 309 . 1 1 32 32 ASP HA H 1 4.684 0.020 . 1 . . . A 32 ASP HA . 19283 1 310 . 1 1 32 32 ASP HB2 H 1 2.847 0.020 . 2 . . . A 32 ASP HB2 . 19283 1 311 . 1 1 32 32 ASP HB3 H 1 2.652 0.020 . 2 . . . A 32 ASP HB3 . 19283 1 312 . 1 1 32 32 ASP CA C 13 53.708 0.400 . 1 . . . A 32 ASP CA . 19283 1 313 . 1 1 32 32 ASP CB C 13 39.743 0.400 . 1 . . . A 32 ASP CB . 19283 1 314 . 1 1 32 32 ASP N N 15 125.726 0.400 . 1 . . . A 32 ASP N . 19283 1 315 . 1 1 33 33 ASP H H 1 10.711 0.020 . 1 . . . A 33 ASP H . 19283 1 316 . 1 1 33 33 ASP HA H 1 4.629 0.020 . 1 . . . A 33 ASP HA . 19283 1 317 . 1 1 33 33 ASP HB2 H 1 2.508 0.020 . 2 . . . A 33 ASP HB2 . 19283 1 318 . 1 1 33 33 ASP HB3 H 1 2.508 0.020 . 2 . . . A 33 ASP HB3 . 19283 1 319 . 1 1 33 33 ASP CA C 13 55.622 0.400 . 1 . . . A 33 ASP CA . 19283 1 320 . 1 1 33 33 ASP CB C 13 44.786 0.400 . 1 . . . A 33 ASP CB . 19283 1 321 . 1 1 33 33 ASP N N 15 128.314 0.400 . 1 . . . A 33 ASP N . 19283 1 322 . 1 1 34 34 CYS H H 1 8.882 0.020 . 1 . . . A 34 CYS H . 19283 1 323 . 1 1 34 34 CYS HA H 1 4.369 0.020 . 1 . . . A 34 CYS HA . 19283 1 324 . 1 1 34 34 CYS HB2 H 1 3.319 0.020 . 2 . . . A 34 CYS HB2 . 19283 1 325 . 1 1 34 34 CYS HB3 H 1 3.318 0.020 . 2 . . . A 34 CYS HB3 . 19283 1 326 . 1 1 34 34 CYS CA C 13 58.015 0.400 . 1 . . . A 34 CYS CA . 19283 1 327 . 1 1 34 34 CYS CB C 13 41.263 0.400 . 1 . . . A 34 CYS CB . 19283 1 328 . 1 1 34 34 CYS N N 15 119.401 0.400 . 1 . . . A 34 CYS N . 19283 1 329 . 1 1 35 35 GLY H H 1 9.647 0.020 . 1 . . . A 35 GLY H . 19283 1 330 . 1 1 35 35 GLY HA2 H 1 4.382 0.020 . 2 . . . A 35 GLY HA2 . 19283 1 331 . 1 1 35 35 GLY HA3 H 1 3.571 0.020 . 2 . . . A 35 GLY HA3 . 19283 1 332 . 1 1 35 35 GLY CA C 13 45.053 0.400 . 1 . . . A 35 GLY CA . 19283 1 333 . 1 1 35 35 GLY N N 15 111.158 0.400 . 1 . . . A 35 GLY N . 19283 1 334 . 1 1 36 36 ASN H H 1 7.280 0.020 . 1 . . . A 36 ASN H . 19283 1 335 . 1 1 36 36 ASN HA H 1 4.884 0.020 . 1 . . . A 36 ASN HA . 19283 1 336 . 1 1 36 36 ASN HB2 H 1 3.358 0.020 . 2 . . . A 36 ASN HB2 . 19283 1 337 . 1 1 36 36 ASN HB3 H 1 2.735 0.020 . 2 . . . A 36 ASN HB3 . 19283 1 338 . 1 1 36 36 ASN HD21 H 1 6.684 0.020 . 2 . . . A 36 ASN HD21 . 19283 1 339 . 1 1 36 36 ASN HD22 H 1 7.825 0.020 . 2 . . . A 36 ASN HD22 . 19283 1 340 . 1 1 36 36 ASN CA C 13 51.306 0.400 . 1 . . . A 36 ASN CA . 19283 1 341 . 1 1 36 36 ASN CB C 13 39.160 0.400 . 1 . . . A 36 ASN CB . 19283 1 342 . 1 1 36 36 ASN N N 15 116.001 0.400 . 1 . . . A 36 ASN N . 19283 1 343 . 1 1 36 36 ASN ND2 N 15 109.785 0.400 . 1 . . . A 36 ASN ND2 . 19283 1 344 . 1 1 37 37 GLY H H 1 9.215 0.020 . 1 . . . A 37 GLY H . 19283 1 345 . 1 1 37 37 GLY HA2 H 1 4.063 0.020 . 2 . . . A 37 GLY HA2 . 19283 1 346 . 1 1 37 37 GLY HA3 H 1 3.481 0.020 . 2 . . . A 37 GLY HA3 . 19283 1 347 . 1 1 37 37 GLY CA C 13 45.682 0.400 . 1 . . . A 37 GLY CA . 19283 1 348 . 1 1 37 37 GLY N N 15 110.006 0.400 . 1 . . . A 37 GLY N . 19283 1 349 . 1 1 38 38 ALA H H 1 7.953 0.020 . 1 . . . A 38 ALA H . 19283 1 350 . 1 1 38 38 ALA HA H 1 4.101 0.020 . 1 . . . A 38 ALA HA . 19283 1 351 . 1 1 38 38 ALA HB1 H 1 1.582 0.020 . 1 . . . A 38 ALA HB1 . 19283 1 352 . 1 1 38 38 ALA HB2 H 1 1.582 0.020 . 1 . . . A 38 ALA HB2 . 19283 1 353 . 1 1 38 38 ALA HB3 H 1 1.582 0.020 . 1 . . . A 38 ALA HB3 . 19283 1 354 . 1 1 38 38 ALA CA C 13 55.880 0.400 . 1 . . . A 38 ALA CA . 19283 1 355 . 1 1 38 38 ALA CB C 13 19.138 0.400 . 1 . . . A 38 ALA CB . 19283 1 356 . 1 1 38 38 ALA N N 15 122.734 0.400 . 1 . . . A 38 ALA N . 19283 1 357 . 1 1 39 39 ASP H H 1 10.386 0.020 . 1 . . . A 39 ASP H . 19283 1 358 . 1 1 39 39 ASP HA H 1 4.483 0.020 . 1 . . . A 39 ASP HA . 19283 1 359 . 1 1 39 39 ASP HB2 H 1 3.185 0.020 . 2 . . . A 39 ASP HB2 . 19283 1 360 . 1 1 39 39 ASP HB3 H 1 3.046 0.020 . 2 . . . A 39 ASP HB3 . 19283 1 361 . 1 1 39 39 ASP CA C 13 54.468 0.400 . 1 . . . A 39 ASP CA . 19283 1 362 . 1 1 39 39 ASP CB C 13 39.769 0.400 . 1 . . . A 39 ASP CB . 19283 1 363 . 1 1 39 39 ASP N N 15 110.255 0.400 . 1 . . . A 39 ASP N . 19283 1 364 . 1 1 40 40 GLU H H 1 7.679 0.020 . 1 . . . A 40 GLU H . 19283 1 365 . 1 1 40 40 GLU HA H 1 4.662 0.020 . 1 . . . A 40 GLU HA . 19283 1 366 . 1 1 40 40 GLU HB2 H 1 1.505 0.020 . 2 . . . A 40 GLU HB2 . 19283 1 367 . 1 1 40 40 GLU HB3 H 1 2.464 0.020 . 2 . . . A 40 GLU HB3 . 19283 1 368 . 1 1 40 40 GLU HG2 H 1 1.996 0.020 . 2 . . . A 40 GLU HG2 . 19283 1 369 . 1 1 40 40 GLU HG3 H 1 1.996 0.020 . 2 . . . A 40 GLU HG3 . 19283 1 370 . 1 1 40 40 GLU CA C 13 54.354 0.400 . 1 . . . A 40 GLU CA . 19283 1 371 . 1 1 40 40 GLU CB C 13 30.233 0.400 . 1 . . . A 40 GLU CB . 19283 1 372 . 1 1 40 40 GLU CG C 13 36.788 0.400 . 1 . . . A 40 GLU CG . 19283 1 373 . 1 1 40 40 GLU N N 15 117.907 0.400 . 1 . . . A 40 GLU N . 19283 1 374 . 1 1 41 41 GLU H H 1 6.964 0.020 . 1 . . . A 41 GLU H . 19283 1 375 . 1 1 41 41 GLU HA H 1 4.342 0.020 . 1 . . . A 41 GLU HA . 19283 1 376 . 1 1 41 41 GLU HB2 H 1 1.983 0.020 . 2 . . . A 41 GLU HB2 . 19283 1 377 . 1 1 41 41 GLU HB3 H 1 1.983 0.020 . 2 . . . A 41 GLU HB3 . 19283 1 378 . 1 1 41 41 GLU HG2 H 1 2.410 0.020 . 2 . . . A 41 GLU HG2 . 19283 1 379 . 1 1 41 41 GLU HG3 H 1 2.252 0.020 . 2 . . . A 41 GLU HG3 . 19283 1 380 . 1 1 41 41 GLU CA C 13 55.849 0.400 . 1 . . . A 41 GLU CA . 19283 1 381 . 1 1 41 41 GLU CB C 13 31.532 0.400 . 1 . . . A 41 GLU CB . 19283 1 382 . 1 1 41 41 GLU CG C 13 36.156 0.400 . 1 . . . A 41 GLU CG . 19283 1 383 . 1 1 41 41 GLU N N 15 120.082 0.400 . 1 . . . A 41 GLU N . 19283 1 384 . 1 1 42 42 ASN H H 1 9.008 0.020 . 1 . . . A 42 ASN H . 19283 1 385 . 1 1 42 42 ASN HA H 1 4.497 0.020 . 1 . . . A 42 ASN HA . 19283 1 386 . 1 1 42 42 ASN HB2 H 1 3.001 0.020 . 2 . . . A 42 ASN HB2 . 19283 1 387 . 1 1 42 42 ASN HB3 H 1 2.908 0.020 . 2 . . . A 42 ASN HB3 . 19283 1 388 . 1 1 42 42 ASN HD21 H 1 7.017 0.020 . 2 . . . A 42 ASN HD21 . 19283 1 389 . 1 1 42 42 ASN HD22 H 1 7.677 0.020 . 2 . . . A 42 ASN HD22 . 19283 1 390 . 1 1 42 42 ASN CB C 13 37.147 0.400 . 1 . . . A 42 ASN CB . 19283 1 391 . 1 1 42 42 ASN N N 15 117.487 0.400 . 1 . . . A 42 ASN N . 19283 1 392 . 1 1 42 42 ASN ND2 N 15 113.983 0.400 . 1 . . . A 42 ASN ND2 . 19283 1 393 . 1 1 43 43 CYS H H 1 8.294 0.020 . 1 . . . A 43 CYS H . 19283 1 394 . 1 1 43 43 CYS HA H 1 4.602 0.020 . 1 . . . A 43 CYS HA . 19283 1 395 . 1 1 43 43 CYS HB2 H 1 2.653 0.020 . 2 . . . A 43 CYS HB2 . 19283 1 396 . 1 1 43 43 CYS HB3 H 1 3.087 0.020 . 2 . . . A 43 CYS HB3 . 19283 1 397 . 1 1 43 43 CYS CA C 13 55.003 0.400 . 1 . . . A 43 CYS CA . 19283 1 398 . 1 1 43 43 CYS CB C 13 39.436 0.400 . 1 . . . A 43 CYS CB . 19283 1 399 . 1 1 43 43 CYS N N 15 117.347 0.400 . 1 . . . A 43 CYS N . 19283 1 400 . 1 1 44 44 GLY H H 1 8.171 0.020 . 1 . . . A 44 GLY H . 19283 1 401 . 1 1 44 44 GLY HA2 H 1 3.740 0.020 . 2 . . . A 44 GLY HA2 . 19283 1 402 . 1 1 44 44 GLY HA3 H 1 3.743 0.020 . 2 . . . A 44 GLY HA3 . 19283 1 403 . 1 1 44 44 GLY CA C 13 46.365 0.400 . 1 . . . A 44 GLY CA . 19283 1 404 . 1 1 44 44 GLY N N 15 116.376 0.400 . 1 . . . A 44 GLY N . 19283 1 stop_ save_