data_7321 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 7321 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'NMR analysis of LDLa module from the GPCR RXFP1' 'Structure analysis' 'The data from the entries were used to assign the resonances and determine the structure of the LDLa module of RXFP1' 7321 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID 1 'NMR assignment' 7321 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7321 _Entry.Title ; Complete 1H 13C 15N chemical shift assignments for LDLa module from RXFP1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-10-22 _Entry.Accession_date 2006-10-23 _Entry.Last_release_date 2006-10-23 _Entry.Original_release_date 2006-10-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Emma Hopkins . J. . . 7321 2 Paul Gooley . R. . . 7321 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7321 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 100 7321 '15N chemical shifts' 43 7321 '1H chemical shifts' 242 7321 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2008-07-17 2006-10-22 update BMRB 'complete entry citation' 7321 1 . . 2006-11-06 2006-10-22 original author 'original release' 7321 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7321 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17148455 _Citation.Full_citation . _Citation.Title ; The NMR solution structure of the relaxin (RXFP1) receptor lipoprotein receptor class A module and identification of key residues in the N-terminal region of the module that mediate receptor activation. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 282 _Citation.Journal_issue 6 _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 4172 _Citation.Page_last 4184 _Citation.Year 2007 _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 Emma Hopkins . J. . . 7321 1 2 Sharon Layfield . . . . 7321 1 3 Tania Ferraro . . . . 7321 1 4 Ross Bathgate . A.D. . . 7321 1 5 Paul Gooley . R. . . 7321 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID GPCR 7321 1 LDLa 7321 1 RXFP1 7321 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7321 _Assembly.ID 1 _Assembly.Name 'LDLa module of RXFP1' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _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 'LDLa module of RXFP1' 1 $LDLa_protein_module . . yes native no no . . . 7321 1 2 'CALCIUM (II) ION' 2 $CA . . no native no no diamagnetic 'structural calcium' . 7321 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide SING . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 20 20 SG . . . . . . . . . . 7321 1 2 disulfide SING . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . 7321 1 3 disulfide SING . 1 . 1 CYS 27 27 SG . 1 . 1 CYS 42 42 SG . . . . . . . . . . 7321 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'receptor activation' 7321 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LDLa_protein_module _Entity.Sf_category entity _Entity.Sf_framecode LDLa_protein_module _Entity.Entry_ID 7321 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name LDLa _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 ; GSQDVKCSLGYFPCGNITKC LPQLLHCNGVDDCGNQADED NCG ; _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 43 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Disulphides: Cys7-Cys20, Cys14-Cys33, Cys27-Cys42' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 7321 1 2 . SER . 7321 1 3 . GLN . 7321 1 4 . ASP . 7321 1 5 . VAL . 7321 1 6 . LYS . 7321 1 7 . CYS . 7321 1 8 . SER . 7321 1 9 . LEU . 7321 1 10 . GLY . 7321 1 11 . TYR . 7321 1 12 . PHE . 7321 1 13 . PRO . 7321 1 14 . CYS . 7321 1 15 . GLY . 7321 1 16 . ASN . 7321 1 17 . ILE . 7321 1 18 . THR . 7321 1 19 . LYS . 7321 1 20 . CYS . 7321 1 21 . LEU . 7321 1 22 . PRO . 7321 1 23 . GLN . 7321 1 24 . LEU . 7321 1 25 . LEU . 7321 1 26 . HIS . 7321 1 27 . CYS . 7321 1 28 . ASN . 7321 1 29 . GLY . 7321 1 30 . VAL . 7321 1 31 . ASP . 7321 1 32 . ASP . 7321 1 33 . CYS . 7321 1 34 . GLY . 7321 1 35 . ASN . 7321 1 36 . GLN . 7321 1 37 . ALA . 7321 1 38 . ASP . 7321 1 39 . GLU . 7321 1 40 . ASP . 7321 1 41 . ASN . 7321 1 42 . CYS . 7321 1 43 . GLY . 7321 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 7321 1 . SER 2 2 7321 1 . GLN 3 3 7321 1 . ASP 4 4 7321 1 . VAL 5 5 7321 1 . LYS 6 6 7321 1 . CYS 7 7 7321 1 . SER 8 8 7321 1 . LEU 9 9 7321 1 . GLY 10 10 7321 1 . TYR 11 11 7321 1 . PHE 12 12 7321 1 . PRO 13 13 7321 1 . CYS 14 14 7321 1 . GLY 15 15 7321 1 . ASN 16 16 7321 1 . ILE 17 17 7321 1 . THR 18 18 7321 1 . LYS 19 19 7321 1 . CYS 20 20 7321 1 . LEU 21 21 7321 1 . PRO 22 22 7321 1 . GLN 23 23 7321 1 . LEU 24 24 7321 1 . LEU 25 25 7321 1 . HIS 26 26 7321 1 . CYS 27 27 7321 1 . ASN 28 28 7321 1 . GLY 29 29 7321 1 . VAL 30 30 7321 1 . ASP 31 31 7321 1 . ASP 32 32 7321 1 . CYS 33 33 7321 1 . GLY 34 34 7321 1 . ASN 35 35 7321 1 . GLN 36 36 7321 1 . ALA 37 37 7321 1 . ASP 38 38 7321 1 . GLU 39 39 7321 1 . ASP 40 40 7321 1 . ASN 41 41 7321 1 . CYS 42 42 7321 1 . GLY 43 43 7321 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 7321 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CA . 7321 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 7321 _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 $LDLa_protein_module . 9606 organism no . Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 7321 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 7321 _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 $LDLa_protein_module . 'recombinant technology' . 'E. coli' . . . . . . . . . . . . . . 7321 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 7321 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 7 13:33:09 2011 ; _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 7321 CA InChI=1S/Ca/q+2 InChI InChI 1.03 7321 CA [Ca++] SMILES CACTVS 3.341 7321 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 7321 CA [Ca+2] SMILES ACDLabs 10.04 7321 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 7321 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7321 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 7321 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7321 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 . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 7321 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7321 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 LDLa '[U-13C; U-15N]' . . 1 $LDLa_protein_module . protein 1.5 . . mM 0.1 . . . 7321 1 2 'soium acetate' . . . . . . . 50 . . mM . . . . 7321 1 3 'calcium chloride' . . . . . . . 10 . . mM . . . . 7321 1 4 H2O . . . . . . . 90 . . % . . . . 7321 1 5 D2O . . . . . . . 10 . . % . . . . 7321 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 7321 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 LDLa [U-15N] . . 1 $LDLa_protein_module . . 1 . . mM 0.1 . . . 7321 2 2 'soium acetate' . . . . . . . 50 . . mM . . . . 7321 2 3 'calcium chloride' . . . . . . . 10 . . mM . . . . 7321 2 4 H2O . . . . . . . 90 . . % . . . . 7321 2 5 D2O . . . . . . . 10 . . % . . . . 7321 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7321 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; 50 mM soium acetate 10 mM calcium chloride 10% deuterated water ; 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 5.5 0.05 pH 7321 1 temperature 303 .1 K 7321 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 7321 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Frank Delaglio' . . 7321 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 7321 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 7321 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.11 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Goddard and Kneller' 'University of California' . 7321 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID analysis 7321 2 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 7321 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 7321 _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 '1H15N HSQC' no . . . . . . . . . . 2 $sample_2 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7321 1 2 CBCA(CO)NH no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7321 1 3 HNCACB no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7321 1 4 C(CO)NH no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7321 1 5 HC(CO)NH no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7321 1 6 HCCH-TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7321 1 7 HNCO no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7321 1 8 HNHA no . . . . . . . . . . 2 $sample_2 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7321 1 9 HNHB no . . . . . . . . . . 2 $sample_2 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7321 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7321 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . 7321 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . . . 7321 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 7321 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7321 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 '1H15N HSQC' 1 $sample_1 isotropic 7321 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 2 2 SER HA H 1 4.33 0.01 . 1 . . . . 2 SER HA . 7321 1 2 . 1 1 2 2 SER HB2 H 1 3.95 0.01 . 1 . . . . 2 SER HB2 . 7321 1 3 . 1 1 2 2 SER HB3 H 1 3.95 0.01 . 1 . . . . 2 SER HB3 . 7321 1 4 . 1 1 2 2 SER CA C 13 59.1 0.2 . 1 . . . . 2 SER CA . 7321 1 5 . 1 1 3 3 GLN HA H 1 4.35 0.01 . 1 . . . . 3 GLN HA . 7321 1 6 . 1 1 3 3 GLN HB2 H 1 2.17 0.01 . 2 . . . . 3 GLN HB2 . 7321 1 7 . 1 1 3 3 GLN HB3 H 1 2.03 0.01 . 2 . . . . 3 GLN HB3 . 7321 1 8 . 1 1 3 3 GLN HG2 H 1 2.40 0.01 . 1 . . . . 3 GLN HG2 . 7321 1 9 . 1 1 3 3 GLN HG3 H 1 2.40 0.01 . 1 . . . . 3 GLN HG3 . 7321 1 10 . 1 1 3 3 GLN CA C 13 56.5 0.2 . 1 . . . . 3 GLN CA . 7321 1 11 . 1 1 3 3 GLN CB C 13 29.5 0.2 . 1 . . . . 3 GLN CB . 7321 1 12 . 1 1 3 3 GLN CG C 13 34.1 0.2 . 1 . . . . 3 GLN CG . 7321 1 13 . 1 1 4 4 ASP H H 1 8.17 0.01 . 1 . . . . 4 ASP HN . 7321 1 14 . 1 1 4 4 ASP HA H 1 4.61 0.01 . 1 . . . . 4 ASP HA . 7321 1 15 . 1 1 4 4 ASP HB2 H 1 2.75 0.01 . 2 . . . . 4 ASP HB2 . 7321 1 16 . 1 1 4 4 ASP HB3 H 1 2.61 0.01 . 2 . . . . 4 ASP HB3 . 7321 1 17 . 1 1 4 4 ASP CA C 13 54.6 0.2 . 1 . . . . 4 ASP CA . 7321 1 18 . 1 1 4 4 ASP CB C 13 41.4 0.2 . 1 . . . . 4 ASP CB . 7321 1 19 . 1 1 4 4 ASP N N 15 121.4 0.2 . 1 . . . . 4 ASP N . 7321 1 20 . 1 1 5 5 VAL H H 1 8.06 0.01 . 1 . . . . 5 VAL HN . 7321 1 21 . 1 1 5 5 VAL HA H 1 4.08 0.01 . 1 . . . . 5 VAL HA . 7321 1 22 . 1 1 5 5 VAL HB H 1 2.06 0.01 . 1 . . . . 5 VAL HB . 7321 1 23 . 1 1 5 5 VAL HG11 H 1 0.92 0.01 . 2 . . . . 5 VAL HG1 . 7321 1 24 . 1 1 5 5 VAL HG12 H 1 0.92 0.01 . 2 . . . . 5 VAL HG1 . 7321 1 25 . 1 1 5 5 VAL HG13 H 1 0.92 0.01 . 2 . . . . 5 VAL HG1 . 7321 1 26 . 1 1 5 5 VAL HG21 H 1 0.92 0.01 . 2 . . . . 5 VAL HG2 . 7321 1 27 . 1 1 5 5 VAL HG22 H 1 0.92 0.01 . 2 . . . . 5 VAL HG2 . 7321 1 28 . 1 1 5 5 VAL HG23 H 1 0.92 0.01 . 2 . . . . 5 VAL HG2 . 7321 1 29 . 1 1 5 5 VAL CA C 13 62.4 0.2 . 1 . . . . 5 VAL CA . 7321 1 30 . 1 1 5 5 VAL CB C 13 32.9 0.2 . 1 . . . . 5 VAL CB . 7321 1 31 . 1 1 5 5 VAL CG1 C 13 21.4 0.2 . 1 . . . . 5 VAL CG1 . 7321 1 32 . 1 1 5 5 VAL N N 15 120.9 0.2 . 1 . . . . 5 VAL N . 7321 1 33 . 1 1 6 6 LYS H H 1 8.31 0.01 . 1 . . . . 6 LYS HN . 7321 1 34 . 1 1 6 6 LYS HA H 1 4.43 0.01 . 1 . . . . 6 LYS HA . 7321 1 35 . 1 1 6 6 LYS HB2 H 1 1.80 0.01 . 1 . . . . 6 LYS HB2 . 7321 1 36 . 1 1 6 6 LYS HB3 H 1 1.80 0.01 . 1 . . . . 6 LYS HB3 . 7321 1 37 . 1 1 6 6 LYS HG2 H 1 1.44 0.01 . 1 . . . . 6 LYS HG2 . 7321 1 38 . 1 1 6 6 LYS HG3 H 1 1.44 0.01 . 1 . . . . 6 LYS HG3 . 7321 1 39 . 1 1 6 6 LYS HD2 H 1 1.70 0.01 . 1 . . . . 6 LYS HD2 . 7321 1 40 . 1 1 6 6 LYS HD3 H 1 1.70 0.01 . 1 . . . . 6 LYS HD3 . 7321 1 41 . 1 1 6 6 LYS HE2 H 1 3.01 0.01 . 1 . . . . 6 LYS HE2 . 7321 1 42 . 1 1 6 6 LYS HE3 H 1 3.01 0.01 . 1 . . . . 6 LYS HE3 . 7321 1 43 . 1 1 6 6 LYS CA C 13 55.9 0.2 . 1 . . . . 6 LYS CA . 7321 1 44 . 1 1 6 6 LYS CB C 13 33.5 0.2 . 1 . . . . 6 LYS CB . 7321 1 45 . 1 1 6 6 LYS CG C 13 24.6 0.2 . 1 . . . . 6 LYS CG . 7321 1 46 . 1 1 6 6 LYS CD C 13 29.1 0.2 . 1 . . . . 6 LYS CD . 7321 1 47 . 1 1 6 6 LYS CE C 13 42.1 0.2 . 1 . . . . 6 LYS CE . 7321 1 48 . 1 1 6 6 LYS N N 15 125.4 0.2 . 1 . . . . 6 LYS N . 7321 1 49 . 1 1 7 7 CYS H H 1 8.54 0.01 . 1 . . . . 7 CYS HN . 7321 1 50 . 1 1 7 7 CYS HA H 1 4.86 0.01 . 1 . . . . 7 CYS HA . 7321 1 51 . 1 1 7 7 CYS HB2 H 1 2.61 0.01 . 2 . . . . 7 CYS HB2 . 7321 1 52 . 1 1 7 7 CYS HB3 H 1 3.08 0.01 . 2 . . . . 7 CYS HB3 . 7321 1 53 . 1 1 7 7 CYS CA C 13 52.7 0.2 . 1 . . . . 7 CYS CA . 7321 1 54 . 1 1 7 7 CYS CB C 13 40.6 0.2 . 1 . . . . 7 CYS CB . 7321 1 55 . 1 1 7 7 CYS N N 15 120.0 0.2 . 1 . . . . 7 CYS N . 7321 1 56 . 1 1 8 8 SER H H 1 8.61 0.01 . 1 . . . . 8 SER HN . 7321 1 57 . 1 1 8 8 SER HA H 1 4.40 0.01 . 1 . . . . 8 SER HA . 7321 1 58 . 1 1 8 8 SER HB2 H 1 3.66 0.01 . 2 . . . . 8 SER HB2 . 7321 1 59 . 1 1 8 8 SER HB3 H 1 3.88 0.01 . 2 . . . . 8 SER HB3 . 7321 1 60 . 1 1 8 8 SER CA C 13 58.6 0.2 . 1 . . . . 8 SER CA . 7321 1 61 . 1 1 8 8 SER CB C 13 64.1 0.2 . 1 . . . . 8 SER CB . 7321 1 62 . 1 1 8 8 SER N N 15 118.4 0.2 . 1 . . . . 8 SER N . 7321 1 63 . 1 1 9 9 LEU H H 1 8.27 0.01 . 1 . . . . 9 LEU HN . 7321 1 64 . 1 1 9 9 LEU HA H 1 4.29 0.01 . 1 . . . . 9 LEU HA . 7321 1 65 . 1 1 9 9 LEU HB2 H 1 1.70 0.01 . 1 . . . . 9 LEU HB2 . 7321 1 66 . 1 1 9 9 LEU HB3 H 1 1.70 0.01 . 1 . . . . 9 LEU HB3 . 7321 1 67 . 1 1 9 9 LEU HD11 H 1 1.00 0.01 . 2 . . . . 9 LEU HD1 . 7321 1 68 . 1 1 9 9 LEU HD12 H 1 1.00 0.01 . 2 . . . . 9 LEU HD1 . 7321 1 69 . 1 1 9 9 LEU HD13 H 1 1.00 0.01 . 2 . . . . 9 LEU HD1 . 7321 1 70 . 1 1 9 9 LEU HD21 H 1 1.00 0.01 . 2 . . . . 9 LEU HD2 . 7321 1 71 . 1 1 9 9 LEU HD22 H 1 1.00 0.01 . 2 . . . . 9 LEU HD2 . 7321 1 72 . 1 1 9 9 LEU HD23 H 1 1.00 0.01 . 2 . . . . 9 LEU HD2 . 7321 1 73 . 1 1 9 9 LEU CA C 13 57.6 0.2 . 1 . . . . 9 LEU CA . 7321 1 74 . 1 1 9 9 LEU CB C 13 42.0 0.2 . 1 . . . . 9 LEU CB . 7321 1 75 . 1 1 9 9 LEU CD1 C 13 24.6 0.2 . 1 . . . . 9 LEU CD1 . 7321 1 76 . 1 1 9 9 LEU N N 15 121.8 0.2 . 1 . . . . 9 LEU N . 7321 1 77 . 1 1 10 10 GLY H H 1 9.06 0.01 . 1 . . . . 10 GLY HN . 7321 1 78 . 1 1 10 10 GLY HA2 H 1 4.34 0.01 . 2 . . . . 10 GLY HA1 . 7321 1 79 . 1 1 10 10 GLY HA3 H 1 3.73 0.01 . 2 . . . . 10 GLY HA2 . 7321 1 80 . 1 1 10 10 GLY CA C 13 45.3 0.2 . 1 . . . . 10 GLY CA . 7321 1 81 . 1 1 10 10 GLY N N 15 112.7 0.2 . 1 . . . . 10 GLY N . 7321 1 82 . 1 1 11 11 TYR H H 1 8.43 0.01 . 1 . . . . 11 TYR HN . 7321 1 83 . 1 1 11 11 TYR HA H 1 5.34 0.01 . 1 . . . . 11 TYR HA . 7321 1 84 . 1 1 11 11 TYR HB2 H 1 3.29 0.01 . 2 . . . . 11 TYR HB2 . 7321 1 85 . 1 1 11 11 TYR HB3 H 1 2.50 0.01 . 2 . . . . 11 TYR HB3 . 7321 1 86 . 1 1 11 11 TYR HD1 H 1 6.71 0.01 . 1 . . . . 11 TYR HD1 . 7321 1 87 . 1 1 11 11 TYR HD2 H 1 6.71 0.01 . 1 . . . . 11 TYR HD2 . 7321 1 88 . 1 1 11 11 TYR CA C 13 56.6 0.2 . 1 . . . . 11 TYR CA . 7321 1 89 . 1 1 11 11 TYR CB C 13 41.6 0.2 . 1 . . . . 11 TYR CB . 7321 1 90 . 1 1 11 11 TYR N N 15 121.4 0.2 . 1 . . . . 11 TYR N . 7321 1 91 . 1 1 12 12 PHE H H 1 9.55 0.01 . 1 . . . . 12 PHE HN . 7321 1 92 . 1 1 12 12 PHE HA H 1 5.27 0.01 . 1 . . . . 12 PHE HA . 7321 1 93 . 1 1 12 12 PHE HB2 H 1 3.14 0.01 . 2 . . . . 12 PHE HB2 . 7321 1 94 . 1 1 12 12 PHE HB3 H 1 2.96 0.01 . 2 . . . . 12 PHE HB3 . 7321 1 95 . 1 1 12 12 PHE HE1 H 1 7.12 0.01 . 1 . . . . 12 PHE HE1 . 7321 1 96 . 1 1 12 12 PHE HE2 H 1 7.12 0.01 . 1 . . . . 12 PHE HE2 . 7321 1 97 . 1 1 12 12 PHE HZ H 1 7.01 0.01 . 1 . . . . 12 PHE HZ . 7321 1 98 . 1 1 12 12 PHE CA C 13 54.7 0.2 . 1 . . . . 12 PHE CA . 7321 1 99 . 1 1 12 12 PHE CB C 13 41.2 0.2 . 1 . . . . 12 PHE CB . 7321 1 100 . 1 1 12 12 PHE N N 15 120.0 0.2 . 1 . . . . 12 PHE N . 7321 1 101 . 1 1 13 13 PRO HA H 1 5.26 0.01 . 1 . . . . 13 PRO HA . 7321 1 102 . 1 1 13 13 PRO HB2 H 1 2.27 0.01 . 2 . . . . 13 PRO HB2 . 7321 1 103 . 1 1 13 13 PRO HB3 H 1 2.16 0.01 . 2 . . . . 13 PRO HB3 . 7321 1 104 . 1 1 13 13 PRO HG2 H 1 2.21 0.01 . 2 . . . . 13 PRO HG2 . 7321 1 105 . 1 1 13 13 PRO HD2 H 1 4.15 0.01 . 2 . . . . 13 PRO HD2 . 7321 1 106 . 1 1 13 13 PRO HD3 H 1 3.77 0.01 . 2 . . . . 13 PRO HD3 . 7321 1 107 . 1 1 13 13 PRO CA C 13 62.1 0.2 . 1 . . . . 13 PRO CA . 7321 1 108 . 1 1 13 13 PRO CB C 13 33.2 0.2 . 1 . . . . 13 PRO CB . 7321 1 109 . 1 1 13 13 PRO CD C 13 50.7 0.2 . 1 . . . . 13 PRO CD . 7321 1 110 . 1 1 14 14 CYS H H 1 8.04 0.01 . 1 . . . . 14 CYS HN . 7321 1 111 . 1 1 14 14 CYS HA H 1 4.92 0.01 . 1 . . . . 14 CYS HA . 7321 1 112 . 1 1 14 14 CYS HB2 H 1 2.95 0.01 . 2 . . . . 14 CYS HB2 . 7321 1 113 . 1 1 14 14 CYS HB3 H 1 3.64 0.01 . 2 . . . . 14 CYS HB3 . 7321 1 114 . 1 1 14 14 CYS CA C 13 55.4 0.2 . 1 . . . . 14 CYS CA . 7321 1 115 . 1 1 14 14 CYS CB C 13 37.7 0.2 . 1 . . . . 14 CYS CB . 7321 1 116 . 1 1 14 14 CYS N N 15 118.6 0.2 . 1 . . . . 14 CYS N . 7321 1 117 . 1 1 15 15 GLY H H 1 7.80 0.01 . 1 . . . . 15 GLY HN . 7321 1 118 . 1 1 15 15 GLY HA2 H 1 4.10 0.01 . 2 . . . . 15 GLY HA1 . 7321 1 119 . 1 1 15 15 GLY HA3 H 1 3.78 0.01 . 2 . . . . 15 GLY HA2 . 7321 1 120 . 1 1 15 15 GLY CA C 13 47.4 0.2 . 1 . . . . 15 GLY CA . 7321 1 121 . 1 1 15 15 GLY N N 15 110.4 0.2 . 1 . . . . 15 GLY N . 7321 1 122 . 1 1 16 16 ASN H H 1 8.70 0.01 . 1 . . . . 16 ASN HN . 7321 1 123 . 1 1 16 16 ASN HA H 1 4.57 0.01 . 1 . . . . 16 ASN HA . 7321 1 124 . 1 1 16 16 ASN HB2 H 1 3.05 0.01 . 2 . . . . 16 ASN HB2 . 7321 1 125 . 1 1 16 16 ASN HB3 H 1 2.85 0.01 . 2 . . . . 16 ASN HB3 . 7321 1 126 . 1 1 16 16 ASN HD21 H 1 7.59 0.01 . 2 . . . . 16 ASN HD21 . 7321 1 127 . 1 1 16 16 ASN HD22 H 1 6.95 0.01 . 2 . . . . 16 ASN HD22 . 7321 1 128 . 1 1 16 16 ASN CB C 13 37.7 0.2 . 1 . . . . 16 ASN CB . 7321 1 129 . 1 1 16 16 ASN N N 15 124.1 0.2 . 1 . . . . 16 ASN N . 7321 1 130 . 1 1 16 16 ASN ND2 N 15 111.9 0.2 . 1 . . . . 16 ASN ND2 . 7321 1 131 . 1 1 17 17 ILE H H 1 7.46 0.01 . 1 . . . . 17 ILE HN . 7321 1 132 . 1 1 17 17 ILE HA H 1 4.30 0.01 . 1 . . . . 17 ILE HA . 7321 1 133 . 1 1 17 17 ILE HB H 1 1.89 0.01 . 1 . . . . 17 ILE HB . 7321 1 134 . 1 1 17 17 ILE HG12 H 1 1.20 0.01 . 2 . . . . 17 ILE HG12 . 7321 1 135 . 1 1 17 17 ILE HG13 H 1 1.58 0.01 . 2 . . . . 17 ILE HG13 . 7321 1 136 . 1 1 17 17 ILE HG21 H 1 0.94 0.01 . 1 . . . . 17 ILE HG2 . 7321 1 137 . 1 1 17 17 ILE HG22 H 1 0.94 0.01 . 1 . . . . 17 ILE HG2 . 7321 1 138 . 1 1 17 17 ILE HG23 H 1 0.94 0.01 . 1 . . . . 17 ILE HG2 . 7321 1 139 . 1 1 17 17 ILE HD11 H 1 0.89 0.01 . 1 . . . . 17 ILE HD1 . 7321 1 140 . 1 1 17 17 ILE HD12 H 1 0.89 0.01 . 1 . . . . 17 ILE HD1 . 7321 1 141 . 1 1 17 17 ILE HD13 H 1 0.89 0.01 . 1 . . . . 17 ILE HD1 . 7321 1 142 . 1 1 17 17 ILE CA C 13 61.1 0.2 . 1 . . . . 17 ILE CA . 7321 1 143 . 1 1 17 17 ILE CB C 13 39.3 0.2 . 1 . . . . 17 ILE CB . 7321 1 144 . 1 1 17 17 ILE CG1 C 13 27.7 0.2 . 1 . . . . 17 ILE CG1 . 7321 1 145 . 1 1 17 17 ILE CG2 C 13 17.3 0.2 . 1 . . . . 17 ILE CG2 . 7321 1 146 . 1 1 17 17 ILE CD1 C 13 13.7 0.2 . 1 . . . . 17 ILE CD1 . 7321 1 147 . 1 1 17 17 ILE N N 15 120.2 0.2 . 1 . . . . 17 ILE N . 7321 1 148 . 1 1 18 18 THR H H 1 8.35 0.01 . 1 . . . . 18 THR HN . 7321 1 149 . 1 1 18 18 THR HA H 1 4.11 0.01 . 1 . . . . 18 THR HA . 7321 1 150 . 1 1 18 18 THR HB H 1 4.29 0.01 . 1 . . . . 18 THR HB . 7321 1 151 . 1 1 18 18 THR HG21 H 1 1.23 0.01 . 1 . . . . 18 THR HG2 . 7321 1 152 . 1 1 18 18 THR HG22 H 1 1.23 0.01 . 1 . . . . 18 THR HG2 . 7321 1 153 . 1 1 18 18 THR HG23 H 1 1.23 0.01 . 1 . . . . 18 THR HG2 . 7321 1 154 . 1 1 18 18 THR CA C 13 61.5 0.2 . 1 . . . . 18 THR CA . 7321 1 155 . 1 1 18 18 THR CB C 13 67.5 0.2 . 1 . . . . 18 THR CB . 7321 1 156 . 1 1 18 18 THR CG2 C 13 22.2 0.2 . 1 . . . . 18 THR CG2 . 7321 1 157 . 1 1 18 18 THR N N 15 119.9 0.2 . 1 . . . . 18 THR N . 7321 1 158 . 1 1 19 19 LYS H H 1 8.00 0.01 . 1 . . . . 19 LYS HN . 7321 1 159 . 1 1 19 19 LYS HA H 1 4.40 0.01 . 1 . . . . 19 LYS HA . 7321 1 160 . 1 1 19 19 LYS HB2 H 1 1.76 0.01 . 2 . . . . 19 LYS HB2 . 7321 1 161 . 1 1 19 19 LYS HB3 H 1 1.57 0.01 . 2 . . . . 19 LYS HB3 . 7321 1 162 . 1 1 19 19 LYS HG2 H 1 1.39 0.01 . 2 . . . . 19 LYS HG2 . 7321 1 163 . 1 1 19 19 LYS HG3 H 1 1.29 0.01 . 2 . . . . 19 LYS HG3 . 7321 1 164 . 1 1 19 19 LYS HD2 H 1 1.81 0.01 . 1 . . . . 19 LYS HD2 . 7321 1 165 . 1 1 19 19 LYS HD3 H 1 1.81 0.01 . 1 . . . . 19 LYS HD3 . 7321 1 166 . 1 1 19 19 LYS HE2 H 1 3.05 0.01 . 1 . . . . 19 LYS HE2 . 7321 1 167 . 1 1 19 19 LYS HE3 H 1 3.05 0.01 . 1 . . . . 19 LYS HE3 . 7321 1 168 . 1 1 19 19 LYS CA C 13 56.2 0.2 . 1 . . . . 19 LYS CA . 7321 1 169 . 1 1 19 19 LYS CB C 13 36.1 0.2 . 1 . . . . 19 LYS CB . 7321 1 170 . 1 1 19 19 LYS CG C 13 25.1 0.2 . 1 . . . . 19 LYS CG . 7321 1 171 . 1 1 19 19 LYS CD C 13 30.0 0.2 . 1 . . . . 19 LYS CD . 7321 1 172 . 1 1 19 19 LYS CE C 13 42.4 0.2 . 1 . . . . 19 LYS CE . 7321 1 173 . 1 1 19 19 LYS N N 15 125.8 0.2 . 1 . . . . 19 LYS N . 7321 1 174 . 1 1 20 20 CYS H H 1 8.49 0.01 . 1 . . . . 20 CYS HN . 7321 1 175 . 1 1 20 20 CYS HA H 1 5.35 0.01 . 1 . . . . 20 CYS HA . 7321 1 176 . 1 1 20 20 CYS HB2 H 1 2.92 0.01 . 2 . . . . 20 CYS HB2 . 7321 1 177 . 1 1 20 20 CYS HB3 H 1 2.70 0.01 . 2 . . . . 20 CYS HB3 . 7321 1 178 . 1 1 20 20 CYS CA C 13 54.6 0.2 . 1 . . . . 20 CYS CA . 7321 1 179 . 1 1 20 20 CYS CB C 13 44.7 0.2 . 1 . . . . 20 CYS CB . 7321 1 180 . 1 1 20 20 CYS N N 15 122.1 0.2 . 1 . . . . 20 CYS N . 7321 1 181 . 1 1 21 21 LEU H H 1 9.01 0.01 . 1 . . . . 21 LEU HN . 7321 1 182 . 1 1 21 21 LEU HA H 1 4.99 0.01 . 1 . . . . 21 LEU HA . 7321 1 183 . 1 1 21 21 LEU HB2 H 1 1.15 0.01 . 2 . . . . 21 LEU HB2 . 7321 1 184 . 1 1 21 21 LEU HB3 H 1 1.32 0.01 . 2 . . . . 21 LEU HB3 . 7321 1 185 . 1 1 21 21 LEU HG H 1 1.56 0.01 . 1 . . . . 21 LEU HG . 7321 1 186 . 1 1 21 21 LEU HD11 H 1 0.79 0.01 . 2 . . . . 21 LEU HD1 . 7321 1 187 . 1 1 21 21 LEU HD12 H 1 0.79 0.01 . 2 . . . . 21 LEU HD1 . 7321 1 188 . 1 1 21 21 LEU HD13 H 1 0.79 0.01 . 2 . . . . 21 LEU HD1 . 7321 1 189 . 1 1 21 21 LEU HD21 H 1 0.90 0.01 . 2 . . . . 21 LEU HD2 . 7321 1 190 . 1 1 21 21 LEU HD22 H 1 0.90 0.01 . 2 . . . . 21 LEU HD2 . 7321 1 191 . 1 1 21 21 LEU HD23 H 1 0.90 0.01 . 2 . . . . 21 LEU HD2 . 7321 1 192 . 1 1 21 21 LEU CA C 13 51.5 0.2 . 1 . . . . 21 LEU CA . 7321 1 193 . 1 1 21 21 LEU CB C 13 44.4 0.2 . 1 . . . . 21 LEU CB . 7321 1 194 . 1 1 21 21 LEU CG C 13 27.3 0.2 . 1 . . . . 21 LEU CG . 7321 1 195 . 1 1 21 21 LEU CD1 C 13 28.9 0.2 . 1 . . . . 21 LEU CD1 . 7321 1 196 . 1 1 21 21 LEU CD2 C 13 23.1 0.2 . 1 . . . . 21 LEU CD2 . 7321 1 197 . 1 1 21 21 LEU N N 15 123.5 0.2 . 1 . . . . 21 LEU N . 7321 1 198 . 1 1 22 22 PRO HA H 1 3.83 0.01 . 1 . . . . 22 PRO HA . 7321 1 199 . 1 1 22 22 PRO HB2 H 1 2.04 0.01 . 2 . . . . 22 PRO HB2 . 7321 1 200 . 1 1 22 22 PRO HB3 H 1 1.87 0.01 . 2 . . . . 22 PRO HB3 . 7321 1 201 . 1 1 22 22 PRO HD2 H 1 3.61 0.01 . 2 . . . . 22 PRO HD2 . 7321 1 202 . 1 1 22 22 PRO HD3 H 1 3.86 0.01 . 2 . . . . 22 PRO HD3 . 7321 1 203 . 1 1 22 22 PRO CA C 13 62.8 0.2 . 1 . . . . 22 PRO CA . 7321 1 204 . 1 1 22 22 PRO CB C 13 32.2 0.2 . 1 . . . . 22 PRO CB . 7321 1 205 . 1 1 22 22 PRO CD C 13 50.6 0.2 . 1 . . . . 22 PRO CD . 7321 1 206 . 1 1 23 23 GLN H H 1 8.01 0.01 . 1 . . . . 23 GLN HN . 7321 1 207 . 1 1 23 23 GLN HA H 1 4.11 0.01 . 1 . . . . 23 GLN HA . 7321 1 208 . 1 1 23 23 GLN HB2 H 1 2.14 0.01 . 2 . . . . 23 GLN HB2 . 7321 1 209 . 1 1 23 23 GLN HB3 H 1 2.02 0.01 . 2 . . . . 23 GLN HB3 . 7321 1 210 . 1 1 23 23 GLN HG2 H 1 2.44 0.01 . 1 . . . . 23 GLN HG2 . 7321 1 211 . 1 1 23 23 GLN HG3 H 1 2.44 0.01 . 1 . . . . 23 GLN HG3 . 7321 1 212 . 1 1 23 23 GLN HE21 H 1 7.35 0.01 . 2 . . . . 23 GLN HE21 . 7321 1 213 . 1 1 23 23 GLN HE22 H 1 6.68 0.01 . 2 . . . . 23 GLN HE22 . 7321 1 214 . 1 1 23 23 GLN CA C 13 59.4 0.2 . 1 . . . . 23 GLN CA . 7321 1 215 . 1 1 23 23 GLN CB C 13 28.4 0.2 . 1 . . . . 23 GLN CB . 7321 1 216 . 1 1 23 23 GLN CG C 13 33.0 0.2 . 1 . . . . 23 GLN CG . 7321 1 217 . 1 1 23 23 GLN N N 15 120.8 0.2 . 1 . . . . 23 GLN N . 7321 1 218 . 1 1 23 23 GLN NE2 N 15 110.5 0.2 . 1 . . . . 23 GLN NE2 . 7321 1 219 . 1 1 24 24 LEU H H 1 8.20 0.01 . 1 . . . . 24 LEU HN . 7321 1 220 . 1 1 24 24 LEU HA H 1 4.28 0.01 . 1 . . . . 24 LEU HA . 7321 1 221 . 1 1 24 24 LEU HB2 H 1 1.76 0.01 . 2 . . . . 24 LEU HB2 . 7321 1 222 . 1 1 24 24 LEU HB3 H 1 1.58 0.01 . 2 . . . . 24 LEU HB3 . 7321 1 223 . 1 1 24 24 LEU HD11 H 1 0.97 0.01 . 2 . . . . 24 LEU HD1 . 7321 1 224 . 1 1 24 24 LEU HD12 H 1 0.97 0.01 . 2 . . . . 24 LEU HD1 . 7321 1 225 . 1 1 24 24 LEU HD13 H 1 0.97 0.01 . 2 . . . . 24 LEU HD1 . 7321 1 226 . 1 1 24 24 LEU HD21 H 1 0.97 0.01 . 2 . . . . 24 LEU HD2 . 7321 1 227 . 1 1 24 24 LEU HD22 H 1 0.97 0.01 . 2 . . . . 24 LEU HD2 . 7321 1 228 . 1 1 24 24 LEU HD23 H 1 0.97 0.01 . 2 . . . . 24 LEU HD2 . 7321 1 229 . 1 1 24 24 LEU CA C 13 57.7 0.2 . 1 . . . . 24 LEU CA . 7321 1 230 . 1 1 24 24 LEU CB C 13 42.2 0.2 . 1 . . . . 24 LEU CB . 7321 1 231 . 1 1 24 24 LEU CD1 C 13 24.8 0.2 . 1 . . . . 24 LEU CD1 . 7321 1 232 . 1 1 24 24 LEU N N 15 119.2 0.2 . 1 . . . . 24 LEU N . 7321 1 233 . 1 1 25 25 LEU H H 1 8.17 0.01 . 1 . . . . 25 LEU HN . 7321 1 234 . 1 1 25 25 LEU HA H 1 4.44 0.01 . 1 . . . . 25 LEU HA . 7321 1 235 . 1 1 25 25 LEU HB2 H 1 2.15 0.01 . 2 . . . . 25 LEU HB2 . 7321 1 236 . 1 1 25 25 LEU HB3 H 1 1.85 0.01 . 2 . . . . 25 LEU HB3 . 7321 1 237 . 1 1 25 25 LEU HG H 1 1.74 0.01 . 1 . . . . 25 LEU HG . 7321 1 238 . 1 1 25 25 LEU HD11 H 1 0.82 0.01 . 2 . . . . 25 LEU HD1 . 7321 1 239 . 1 1 25 25 LEU HD12 H 1 0.82 0.01 . 2 . . . . 25 LEU HD1 . 7321 1 240 . 1 1 25 25 LEU HD13 H 1 0.82 0.01 . 2 . . . . 25 LEU HD1 . 7321 1 241 . 1 1 25 25 LEU HD21 H 1 1.03 0.01 . 2 . . . . 25 LEU HD2 . 7321 1 242 . 1 1 25 25 LEU HD22 H 1 1.03 0.01 . 2 . . . . 25 LEU HD2 . 7321 1 243 . 1 1 25 25 LEU HD23 H 1 1.03 0.01 . 2 . . . . 25 LEU HD2 . 7321 1 244 . 1 1 25 25 LEU CA C 13 55.1 0.2 . 1 . . . . 25 LEU CA . 7321 1 245 . 1 1 25 25 LEU CB C 13 40.0 0.2 . 1 . . . . 25 LEU CB . 7321 1 246 . 1 1 25 25 LEU CD1 C 13 21.9 0.2 . 1 . . . . 25 LEU CD1 . 7321 1 247 . 1 1 25 25 LEU CD2 C 13 26.5 0.2 . 1 . . . . 25 LEU CD2 . 7321 1 248 . 1 1 25 25 LEU N N 15 114.3 0.2 . 1 . . . . 25 LEU N . 7321 1 249 . 1 1 26 26 HIS H H 1 8.56 0.01 . 1 . . . . 26 HIS HN . 7321 1 250 . 1 1 26 26 HIS HA H 1 4.61 0.01 . 1 . . . . 26 HIS HA . 7321 1 251 . 1 1 26 26 HIS HB2 H 1 3.41 0.01 . 2 . . . . 26 HIS HB2 . 7321 1 252 . 1 1 26 26 HIS HB3 H 1 2.42 0.01 . 2 . . . . 26 HIS HB3 . 7321 1 253 . 1 1 26 26 HIS CA C 13 55.3 0.2 . 1 . . . . 26 HIS CA . 7321 1 254 . 1 1 26 26 HIS CB C 13 28.3 0.2 . 1 . . . . 26 HIS CB . 7321 1 255 . 1 1 26 26 HIS N N 15 126.5 0.2 . 1 . . . . 26 HIS N . 7321 1 256 . 1 1 27 27 CYS H H 1 8.80 0.01 . 1 . . . . 27 CYS HN . 7321 1 257 . 1 1 27 27 CYS HA H 1 4.78 0.01 . 1 . . . . 27 CYS HA . 7321 1 258 . 1 1 27 27 CYS HB2 H 1 2.82 0.01 . 2 . . . . 27 CYS HB2 . 7321 1 259 . 1 1 27 27 CYS HB3 H 1 3.16 0.01 . 2 . . . . 27 CYS HB3 . 7321 1 260 . 1 1 27 27 CYS CA C 13 56.1 0.2 . 1 . . . . 27 CYS CA . 7321 1 261 . 1 1 27 27 CYS CB C 13 36.0 0.2 . 1 . . . . 27 CYS CB . 7321 1 262 . 1 1 27 27 CYS N N 15 124.7 0.2 . 1 . . . . 27 CYS N . 7321 1 263 . 1 1 28 28 ASN H H 1 9.65 0.01 . 1 . . . . 28 ASN HN . 7321 1 264 . 1 1 28 28 ASN HA H 1 5.07 0.01 . 1 . . . . 28 ASN HA . 7321 1 265 . 1 1 28 28 ASN HB2 H 1 3.42 0.01 . 2 . . . . 28 ASN HB2 . 7321 1 266 . 1 1 28 28 ASN HB3 H 1 2.72 0.01 . 2 . . . . 28 ASN HB3 . 7321 1 267 . 1 1 28 28 ASN HD21 H 1 7.78 0.01 . 2 . . . . 28 ASN HD21 . 7321 1 268 . 1 1 28 28 ASN HD22 H 1 8.54 0.01 . 2 . . . . 28 ASN HD22 . 7321 1 269 . 1 1 28 28 ASN CA C 13 51.5 0.2 . 1 . . . . 28 ASN CA . 7321 1 270 . 1 1 28 28 ASN CB C 13 39.4 0.2 . 1 . . . . 28 ASN CB . 7321 1 271 . 1 1 28 28 ASN N N 15 119.8 0.2 . 1 . . . . 28 ASN N . 7321 1 272 . 1 1 28 28 ASN ND2 N 15 119.2 0.2 . 1 . . . . 28 ASN ND2 . 7321 1 273 . 1 1 29 29 GLY H H 1 9.38 0.01 . 1 . . . . 29 GLY HN . 7321 1 274 . 1 1 29 29 GLY HA2 H 1 4.20 0.01 . 2 . . . . 29 GLY HA1 . 7321 1 275 . 1 1 29 29 GLY HA3 H 1 3.57 0.01 . 2 . . . . 29 GLY HA2 . 7321 1 276 . 1 1 29 29 GLY CA C 13 45.7 0.2 . 1 . . . . 29 GLY CA . 7321 1 277 . 1 1 29 29 GLY N N 15 110.9 0.2 . 1 . . . . 29 GLY N . 7321 1 278 . 1 1 30 30 VAL H H 1 7.05 0.01 . 1 . . . . 30 VAL HN . 7321 1 279 . 1 1 30 30 VAL HA H 1 4.23 0.01 . 1 . . . . 30 VAL HA . 7321 1 280 . 1 1 30 30 VAL HB H 1 1.98 0.01 . 1 . . . . 30 VAL HB . 7321 1 281 . 1 1 30 30 VAL HG11 H 1 0.82 0.01 . 2 . . . . 30 VAL HG1 . 7321 1 282 . 1 1 30 30 VAL HG12 H 1 0.82 0.01 . 2 . . . . 30 VAL HG1 . 7321 1 283 . 1 1 30 30 VAL HG13 H 1 0.82 0.01 . 2 . . . . 30 VAL HG1 . 7321 1 284 . 1 1 30 30 VAL HG21 H 1 0.82 0.01 . 2 . . . . 30 VAL HG2 . 7321 1 285 . 1 1 30 30 VAL HG22 H 1 0.82 0.01 . 2 . . . . 30 VAL HG2 . 7321 1 286 . 1 1 30 30 VAL HG23 H 1 0.82 0.01 . 2 . . . . 30 VAL HG2 . 7321 1 287 . 1 1 30 30 VAL CA C 13 60.6 0.2 . 1 . . . . 30 VAL CA . 7321 1 288 . 1 1 30 30 VAL CB C 13 35.5 0.2 . 1 . . . . 30 VAL CB . 7321 1 289 . 1 1 30 30 VAL CG1 C 13 20.8 0.2 . 1 . . . . 30 VAL CG1 . 7321 1 290 . 1 1 30 30 VAL N N 15 118.1 0.2 . 1 . . . . 30 VAL N . 7321 1 291 . 1 1 31 31 ASP H H 1 9.18 0.01 . 1 . . . . 31 ASP HN . 7321 1 292 . 1 1 31 31 ASP HA H 1 4.75 0.01 . 1 . . . . 31 ASP HA . 7321 1 293 . 1 1 31 31 ASP HB2 H 1 2.96 0.01 . 2 . . . . 31 ASP HB2 . 7321 1 294 . 1 1 31 31 ASP HB3 H 1 2.71 0.01 . 2 . . . . 31 ASP HB3 . 7321 1 295 . 1 1 31 31 ASP CA C 13 53.6 0.2 . 1 . . . . 31 ASP CA . 7321 1 296 . 1 1 31 31 ASP CB C 13 39.9 0.2 . 1 . . . . 31 ASP CB . 7321 1 297 . 1 1 31 31 ASP N N 15 128.7 0.2 . 1 . . . . 31 ASP N . 7321 1 298 . 1 1 32 32 ASP H H 1 10.50 0.01 . 1 . . . . 32 ASP HN . 7321 1 299 . 1 1 32 32 ASP HA H 1 4.77 0.01 . 1 . . . . 32 ASP HA . 7321 1 300 . 1 1 32 32 ASP HB2 H 1 2.66 0.01 . 1 . . . . 32 ASP HB2 . 7321 1 301 . 1 1 32 32 ASP HB3 H 1 2.66 0.01 . 1 . . . . 32 ASP HB3 . 7321 1 302 . 1 1 32 32 ASP CA C 13 56.0 0.2 . 1 . . . . 32 ASP CA . 7321 1 303 . 1 1 32 32 ASP CB C 13 45.3 0.2 . 1 . . . . 32 ASP CB . 7321 1 304 . 1 1 32 32 ASP N N 15 128.7 0.2 . 1 . . . . 32 ASP N . 7321 1 305 . 1 1 33 33 CYS H H 1 8.70 0.01 . 1 . . . . 33 CYS HN . 7321 1 306 . 1 1 33 33 CYS HA H 1 4.50 0.01 . 1 . . . . 33 CYS HA . 7321 1 307 . 1 1 33 33 CYS HB2 H 1 3.37 0.01 . 1 . . . . 33 CYS HB2 . 7321 1 308 . 1 1 33 33 CYS HB3 H 1 3.37 0.01 . 1 . . . . 33 CYS HB3 . 7321 1 309 . 1 1 33 33 CYS CA C 13 57.8 0.2 . 1 . . . . 33 CYS CA . 7321 1 310 . 1 1 33 33 CYS CB C 13 41.3 0.2 . 1 . . . . 33 CYS CB . 7321 1 311 . 1 1 33 33 CYS N N 15 118.5 0.2 . 1 . . . . 33 CYS N . 7321 1 312 . 1 1 34 34 GLY H H 1 9.51 0.01 . 1 . . . . 34 GLY HN . 7321 1 313 . 1 1 34 34 GLY HA2 H 1 4.44 0.01 . 2 . . . . 34 GLY HA1 . 7321 1 314 . 1 1 34 34 GLY HA3 H 1 3.67 0.01 . 2 . . . . 34 GLY HA2 . 7321 1 315 . 1 1 34 34 GLY CA C 13 45.3 0.2 . 1 . . . . 34 GLY CA . 7321 1 316 . 1 1 34 34 GLY N N 15 110.6 0.2 . 1 . . . . 34 GLY N . 7321 1 317 . 1 1 35 35 ASN H H 1 7.43 0.01 . 1 . . . . 35 ASN HN . 7321 1 318 . 1 1 35 35 ASN HA H 1 4.89 0.01 . 1 . . . . 35 ASN HA . 7321 1 319 . 1 1 35 35 ASN HB2 H 1 3.40 0.01 . 2 . . . . 35 ASN HB2 . 7321 1 320 . 1 1 35 35 ASN HB3 H 1 2.75 0.01 . 2 . . . . 35 ASN HB3 . 7321 1 321 . 1 1 35 35 ASN HD21 H 1 7.16 0.01 . 2 . . . . 35 ASN HD21 . 7321 1 322 . 1 1 35 35 ASN HD22 H 1 7.75 0.01 . 2 . . . . 35 ASN HD22 . 7321 1 323 . 1 1 35 35 ASN CA C 13 51.7 0.2 . 1 . . . . 35 ASN CA . 7321 1 324 . 1 1 35 35 ASN CB C 13 39.1 0.2 . 1 . . . . 35 ASN CB . 7321 1 325 . 1 1 35 35 ASN N N 15 117.5 0.2 . 1 . . . . 35 ASN N . 7321 1 326 . 1 1 35 35 ASN ND2 N 15 109.8 0.2 . 1 . . . . 35 ASN ND2 . 7321 1 327 . 1 1 36 36 GLN H H 1 9.24 0.01 . 1 . . . . 36 GLN HN . 7321 1 328 . 1 1 36 36 GLN HA H 1 3.75 0.01 . 1 . . . . 36 GLN HA . 7321 1 329 . 1 1 36 36 GLN HB2 H 1 2.25 0.01 . 2 . . . . 36 GLN HB2 . 7321 1 330 . 1 1 36 36 GLN HB3 H 1 2.37 0.01 . 2 . . . . 36 GLN HB3 . 7321 1 331 . 1 1 36 36 GLN CA C 13 58.7 0.2 . 1 . . . . 36 GLN CA . 7321 1 332 . 1 1 36 36 GLN CB C 13 27.6 0.2 . 1 . . . . 36 GLN CB . 7321 1 333 . 1 1 36 36 GLN N N 15 113.9 0.2 . 1 . . . . 36 GLN N . 7321 1 334 . 1 1 37 37 ALA H H 1 8.15 0.01 . 1 . . . . 37 ALA HN . 7321 1 335 . 1 1 37 37 ALA HA H 1 4.21 0.01 . 1 . . . . 37 ALA HA . 7321 1 336 . 1 1 37 37 ALA HB1 H 1 1.63 0.01 . 1 . . . . 37 ALA HB . 7321 1 337 . 1 1 37 37 ALA HB2 H 1 1.63 0.01 . 1 . . . . 37 ALA HB . 7321 1 338 . 1 1 37 37 ALA HB3 H 1 1.63 0.01 . 1 . . . . 37 ALA HB . 7321 1 339 . 1 1 37 37 ALA CA C 13 55.8 0.2 . 1 . . . . 37 ALA CA . 7321 1 340 . 1 1 37 37 ALA CB C 13 18.8 0.2 . 1 . . . . 37 ALA CB . 7321 1 341 . 1 1 37 37 ALA N N 15 122.7 0.2 . 1 . . . . 37 ALA N . 7321 1 342 . 1 1 38 38 ASP H H 1 10.41 0.01 . 1 . . . . 38 ASP HN . 7321 1 343 . 1 1 38 38 ASP HA H 1 4.43 0.01 . 1 . . . . 38 ASP HA . 7321 1 344 . 1 1 38 38 ASP HB2 H 1 2.96 0.01 . 2 . . . . 38 ASP HB2 . 7321 1 345 . 1 1 38 38 ASP HB3 H 1 3.24 0.01 . 2 . . . . 38 ASP HB3 . 7321 1 346 . 1 1 38 38 ASP CA C 13 54.2 0.2 . 1 . . . . 38 ASP CA . 7321 1 347 . 1 1 38 38 ASP CB C 13 40.5 0.2 . 1 . . . . 38 ASP CB . 7321 1 348 . 1 1 38 38 ASP N N 15 109.4 0.2 . 1 . . . . 38 ASP N . 7321 1 349 . 1 1 39 39 GLU H H 1 7.72 0.01 . 1 . . . . 39 GLU HN . 7321 1 350 . 1 1 39 39 GLU HA H 1 4.74 0.01 . 1 . . . . 39 GLU HA . 7321 1 351 . 1 1 39 39 GLU HB2 H 1 2.48 0.01 . 2 . . . . 39 GLU HB2 . 7321 1 352 . 1 1 39 39 GLU HB3 H 1 1.51 0.01 . 2 . . . . 39 GLU HB3 . 7321 1 353 . 1 1 39 39 GLU HG2 H 1 2.07 0.01 . 1 . . . . 39 GLU HG2 . 7321 1 354 . 1 1 39 39 GLU HG3 H 1 2.07 0.01 . 1 . . . . 39 GLU HG3 . 7321 1 355 . 1 1 39 39 GLU CA C 13 54.6 0.2 . 1 . . . . 39 GLU CA . 7321 1 356 . 1 1 39 39 GLU CB C 13 31.0 0.2 . 1 . . . . 39 GLU CB . 7321 1 357 . 1 1 39 39 GLU CG C 13 36.7 0.2 . 1 . . . . 39 GLU CG . 7321 1 358 . 1 1 39 39 GLU N N 15 118.5 0.2 . 1 . . . . 39 GLU N . 7321 1 359 . 1 1 40 40 ASP H H 1 7.35 0.01 . 1 . . . . 40 ASP HN . 7321 1 360 . 1 1 40 40 ASP HA H 1 4.71 0.01 . 1 . . . . 40 ASP HA . 7321 1 361 . 1 1 40 40 ASP HB2 H 1 2.70 0.01 . 2 . . . . 40 ASP HB2 . 7321 1 362 . 1 1 40 40 ASP HB3 H 1 2.76 0.01 . 2 . . . . 40 ASP HB3 . 7321 1 363 . 1 1 40 40 ASP CA C 13 54.5 0.2 . 1 . . . . 40 ASP CA . 7321 1 364 . 1 1 40 40 ASP CB C 13 41.8 0.2 . 1 . . . . 40 ASP CB . 7321 1 365 . 1 1 40 40 ASP N N 15 121.0 0.2 . 1 . . . . 40 ASP N . 7321 1 366 . 1 1 41 41 ASN H H 1 8.63 0.01 . 1 . . . . 41 ASN HN . 7321 1 367 . 1 1 41 41 ASN HA H 1 4.60 0.01 . 1 . . . . 41 ASN HA . 7321 1 368 . 1 1 41 41 ASN HB2 H 1 3.05 0.01 . 2 . . . . 41 ASN HB2 . 7321 1 369 . 1 1 41 41 ASN HB3 H 1 2.85 0.01 . 2 . . . . 41 ASN HB3 . 7321 1 370 . 1 1 41 41 ASN HD21 H 1 7.66 0.01 . 2 . . . . 41 ASN HD21 . 7321 1 371 . 1 1 41 41 ASN HD22 H 1 6.90 0.01 . 2 . . . . 41 ASN HD22 . 7321 1 372 . 1 1 41 41 ASN CA C 13 54.0 0.2 . 1 . . . . 41 ASN CA . 7321 1 373 . 1 1 41 41 ASN CB C 13 37.5 0.2 . 1 . . . . 41 ASN CB . 7321 1 374 . 1 1 41 41 ASN N N 15 118.6 0.2 . 1 . . . . 41 ASN N . 7321 1 375 . 1 1 41 41 ASN ND2 N 15 113.2 0.2 . 1 . . . . 41 ASN ND2 . 7321 1 376 . 1 1 42 42 CYS H H 1 8.22 0.01 . 1 . . . . 42 CYS HN . 7321 1 377 . 1 1 42 42 CYS HA H 1 4.63 0.01 . 1 . . . . 42 CYS HA . 7321 1 378 . 1 1 42 42 CYS HB2 H 1 3.15 0.01 . 2 . . . . 42 CYS HB2 . 7321 1 379 . 1 1 42 42 CYS HB3 H 1 2.75 0.01 . 2 . . . . 42 CYS HB3 . 7321 1 380 . 1 1 42 42 CYS CB C 13 40.0 0.2 . 1 . . . . 42 CYS CB . 7321 1 381 . 1 1 42 42 CYS N N 15 117.7 0.2 . 1 . . . . 42 CYS N . 7321 1 382 . 1 1 43 43 GLY H H 1 8.21 0.01 . 1 . . . . 43 GLY HN . 7321 1 383 . 1 1 43 43 GLY HA2 H 1 3.80 0.01 . 2 . . . . 43 GLY HA2 . 7321 1 384 . 1 1 43 43 GLY CA C 13 46.4 0.2 . 1 . . . . 43 GLY CA . 7321 1 385 . 1 1 43 43 GLY N N 15 116.5 0.2 . 1 . . . . 43 GLY N . 7321 1 stop_ save_