data_6740 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6740 _Entry.Title ; NMR solution structure of the Crisp domain of Tpx-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-07-21 _Entry.Accession_date 2005-08-11 _Entry.Last_release_date 2005-08-11 _Entry.Original_release_date 2005-08-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 G. Gibbs . M. . . 6740 2 M. Scanlon . J. . . 6740 3 J. Swarbrick . D. . . 6740 4 S. Curtis . . . . 6740 5 A. Dulhunty . . . . 6740 6 M. O'Bryan . K. . . 6740 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6740 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 78 6740 '15N chemical shifts' 58 6740 '1H chemical shifts' 293 6740 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 . . 2007-02-06 . original BMRB . 6740 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6740 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16339766 _Citation.Full_citation . _Citation.Title ; The cysteine-rich secretory protein domain of Tpx-1 is related to ion channel toxins and regulates ryanodine receptor Ca2+ signalling ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 281 _Citation.Journal_issue 7 _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 4156 _Citation.Page_last 4163 _Citation.Year 2006 _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 G. Gibbs . M. . . 6740 1 2 M. Scanlon . J. . . 6740 1 3 J. Swarbrick . D. . . 6740 1 4 S. Curtis . . . . 6740 1 5 E. Gallant . . . . 6740 1 6 A. Dulhunty . F. . . 6740 1 7 M. O'Bryan . K. . . 6740 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '2 domains' 6740 1 '3 Alpha Helices' 6740 1 '5 Disulphide bonds' 6740 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_TpX-1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_TpX-1 _Assembly.Entry_ID 6740 _Assembly.ID 1 _Assembly.Name 'Cysteine-rich secretory protein-2' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6740 1 stop_ 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 'Cysteine-rich secretory protein-2' 1 $TpX-1 . . . native . . . . . 6740 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_asym_ID_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_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 10 10 SG . . . . . . . . . . . . 6740 1 2 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 15 15 SG . . . . . . . . . . . . 6740 1 3 disulfide single . 1 . 1 CYS 19 19 SG . 1 . 1 CYS 52 52 SG . . . . . . . . . . . . 6740 1 4 disulfide single . 1 . 1 CYS 28 28 SG . 1 . 1 CYS 46 46 SG . . . . . . . . . . . . 6740 1 5 disulfide single . 1 . 1 CYS 37 37 SG . 1 . 1 CYS 50 50 SG . . . . . . . . . . . . 6740 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2A05 . . . . . . 6740 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Cysteine-rich secretory protein-2' system 6740 1 TpX-1 abbreviation 6740 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TpX-1 _Entity.Sf_category entity _Entity.Sf_framecode TpX-1 _Entity.Entry_ID 6740 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Cysteine-rich secretory protein-2' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSCASCPNNCENGLCTNSCD FEDLLSNCESLKTSAGCKHE LLKTKCQATCLCEDKIH ; _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 57 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . PDB 2A05 . ; The Cysteine-Rich Secretory Protein Domain Of Tpx-1 Is Related To Ion Channel Toxins And Regulates Ryanodine Receptor Ca2+ Signaling ; . . . . . 100.00 57 100.00 100.00 2.21e-23 . . . . 6740 1 . . GenBank AAA40472 . 'testis-specific protein precursor' . . . . . 96.49 243 100.00 100.00 4.31e-24 . . . . 6740 1 . . GenBank AAH49615 . 'Cysteine-rich secretory protein 2 [Mus musculus]' . . . . . 96.49 243 100.00 100.00 4.31e-24 . . . . 6740 1 . . GenBank EDL23385 . 'cysteine-rich secretory protein 2 [Mus musculus]' . . . . . 96.49 243 100.00 100.00 4.31e-24 . . . . 6740 1 . . REF NP_033446 . 'cysteine-rich secretory protein 2 [Mus musculus]' . . . . . 96.49 243 100.00 100.00 4.31e-24 . . . . 6740 1 . . SWISS-PROT P16563 . 'Cysteine-rich secretory protein 2 precursor (CRISP-2) (Testis-specific protein TPX-1)' . . . . . 96.49 243 100.00 100.00 4.31e-24 . . . . 6740 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Cysteine-rich secretory protein-2' common 6740 1 TpX-1 abbreviation 6740 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 1 187 GLY . 6740 1 2 188 SER . 6740 1 3 189 CYS . 6740 1 4 190 ALA . 6740 1 5 191 SER . 6740 1 6 192 CYS . 6740 1 7 193 PRO . 6740 1 8 194 ASN . 6740 1 9 195 ASN . 6740 1 10 196 CYS . 6740 1 11 197 GLU . 6740 1 12 198 ASN . 6740 1 13 199 GLY . 6740 1 14 200 LEU . 6740 1 15 201 CYS . 6740 1 16 202 THR . 6740 1 17 203 ASN . 6740 1 18 204 SER . 6740 1 19 205 CYS . 6740 1 20 206 ASP . 6740 1 21 207 PHE . 6740 1 22 208 GLU . 6740 1 23 209 ASP . 6740 1 24 210 LEU . 6740 1 25 211 LEU . 6740 1 26 212 SER . 6740 1 27 213 ASN . 6740 1 28 214 CYS . 6740 1 29 215 GLU . 6740 1 30 216 SER . 6740 1 31 217 LEU . 6740 1 32 218 LYS . 6740 1 33 219 THR . 6740 1 34 220 SER . 6740 1 35 221 ALA . 6740 1 36 222 GLY . 6740 1 37 223 CYS . 6740 1 38 224 LYS . 6740 1 39 225 HIS . 6740 1 40 226 GLU . 6740 1 41 227 LEU . 6740 1 42 228 LEU . 6740 1 43 229 LYS . 6740 1 44 230 THR . 6740 1 45 231 LYS . 6740 1 46 232 CYS . 6740 1 47 233 GLN . 6740 1 48 234 ALA . 6740 1 49 235 THR . 6740 1 50 236 CYS . 6740 1 51 237 LEU . 6740 1 52 238 CYS . 6740 1 53 239 GLU . 6740 1 54 240 ASP . 6740 1 55 241 LYS . 6740 1 56 242 ILE . 6740 1 57 243 HIS . 6740 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 6740 1 . SER 2 2 6740 1 . CYS 3 3 6740 1 . ALA 4 4 6740 1 . SER 5 5 6740 1 . CYS 6 6 6740 1 . PRO 7 7 6740 1 . ASN 8 8 6740 1 . ASN 9 9 6740 1 . CYS 10 10 6740 1 . GLU 11 11 6740 1 . ASN 12 12 6740 1 . GLY 13 13 6740 1 . LEU 14 14 6740 1 . CYS 15 15 6740 1 . THR 16 16 6740 1 . ASN 17 17 6740 1 . SER 18 18 6740 1 . CYS 19 19 6740 1 . ASP 20 20 6740 1 . PHE 21 21 6740 1 . GLU 22 22 6740 1 . ASP 23 23 6740 1 . LEU 24 24 6740 1 . LEU 25 25 6740 1 . SER 26 26 6740 1 . ASN 27 27 6740 1 . CYS 28 28 6740 1 . GLU 29 29 6740 1 . SER 30 30 6740 1 . LEU 31 31 6740 1 . LYS 32 32 6740 1 . THR 33 33 6740 1 . SER 34 34 6740 1 . ALA 35 35 6740 1 . GLY 36 36 6740 1 . CYS 37 37 6740 1 . LYS 38 38 6740 1 . HIS 39 39 6740 1 . GLU 40 40 6740 1 . LEU 41 41 6740 1 . LEU 42 42 6740 1 . LYS 43 43 6740 1 . THR 44 44 6740 1 . LYS 45 45 6740 1 . CYS 46 46 6740 1 . GLN 47 47 6740 1 . ALA 48 48 6740 1 . THR 49 49 6740 1 . CYS 50 50 6740 1 . LEU 51 51 6740 1 . CYS 52 52 6740 1 . GLU 53 53 6740 1 . ASP 54 54 6740 1 . LYS 55 55 6740 1 . ILE 56 56 6740 1 . HIS 57 57 6740 1 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 6740 _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 $TpX-1 . 10090 . . 'Mus musculus' 'House mouse' . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 6740 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 6740 _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 $TpX-1 . 'recombinant technology' . 'E. coli' . . . . . . . . . . . . . 'The protein was expressed in E. coli (ORIGAMI B(DE3) pLacI).' 6740 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6740 _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 'Cysteine-rich secretory protein-2' '[U-13C; U-15]' . . 1 $TpX-1 . . 1 . . mM . . . . 6740 1 2 H2O . . . . . . . 90 . . % . . . . 6740 1 3 D2O . . . . . . . 10 . . % . . . . 6740 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6740 _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 'Cysteine-rich secretory protein-2' . . . 1 $TpX-1 . . 1 . . mM . . . . 6740 2 2 H2O . . . . . . . 90 . . % . . . . 6740 2 3 D2O . . . . . . . 10 . . % . . . . 6740 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6740 _Sample.ID 3 _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 'Cysteine-rich secretory protein-2' '[U-13C; U-15]' . . 1 $TpX-1 . . 1 . . mM . . . . 6740 3 2 D2O . . . . . . . 100 . . % . . . . 6740 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6740 _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' 1 . mM 6740 1 pH 5.8 . pH 6740 1 pressure 1 . atm 6740 1 temperature 298 . K 6740 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6740 _Software.ID 1 _Software.Type . _Software.Name XWINNMR _Software.Version 1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 6740 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6740 1 processing 6740 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 6740 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version 3.101 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Goddard Keller' . . 6740 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6740 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 6740 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version 1.06 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Guntert . . 6740 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6740 3 stop_ save_ save_XPLOR-NIH _Software.Sf_category software _Software.Sf_framecode XPLOR-NIH _Software.Entry_ID 6740 _Software.ID 4 _Software.Type . _Software.Name XPLOR-NIH _Software.Version 2.9.9 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Clore Schwieters Kuszewski Tjandra' . . 6740 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6740 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6740 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6740 _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 NMR_spectrometer Bruker DRX . 500 . . . 6740 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 6740 _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 3D_15N-separated_NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6740 1 2 '3D_15N-separated TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6740 1 3 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6740 1 4 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6740 1 5 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6740 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6740 _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 . . . . . . . . . 6740 1 H 1 DSS 'methyl protons' . . . . ppm . . . 1.0 . . . . . 6740 1 N 15 DSS 'methyl protons' . . . . ppm . . . 0.101329118 . . . . . 6740 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6740 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 3D_15N-separated_NOESY 1 $sample_1 . 6740 1 2 '3D_15N-separated TOCSY' 1 $sample_1 . 6740 1 3 '2D NOESY' 1 $sample_1 . 6740 1 4 '2D TOCSY' 1 $sample_1 . 6740 1 5 DQF-COSY 1 $sample_1 . 6740 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER CA C 13 58.000 . . . . . . . . . . . . 6740 1 2 . 1 1 2 2 SER CB C 13 63.973 . . . . . . . . . . . . 6740 1 3 . 1 1 3 3 CYS HA H 1 4.56 . . 1 . . . . . . . . . 6740 1 4 . 1 1 3 3 CYS HB2 H 1 3.48 . . 2 . . . . . . . . . 6740 1 5 . 1 1 3 3 CYS HB3 H 1 2.89 . . 2 . . . . . . . . . 6740 1 6 . 1 1 4 4 ALA CA C 13 55.433 . . . . . . . . . . . . 6740 1 7 . 1 1 4 4 ALA CB C 13 18.424 . . . . . . . . . . . . 6740 1 8 . 1 1 4 4 ALA N N 15 125.7 . . 1 . . . . . . . . . 6740 1 9 . 1 1 4 4 ALA H H 1 8.16 . . 1 . . . . . . . . . 6740 1 10 . 1 1 4 4 ALA HA H 1 3.95 . . 1 . . . . . . . . . 6740 1 11 . 1 1 4 4 ALA HB1 H 1 1.36 . . 1 . . . . . . . . . 6740 1 12 . 1 1 4 4 ALA HB2 H 1 1.36 . . 1 . . . . . . . . . 6740 1 13 . 1 1 4 4 ALA HB3 H 1 1.36 . . 1 . . . . . . . . . 6740 1 14 . 1 1 5 5 SER CA C 13 58.677 . . . . . . . . . . . . 6740 1 15 . 1 1 5 5 SER CB C 13 63.615 . . . . . . . . . . . . 6740 1 16 . 1 1 5 5 SER N N 15 110.7 . . 1 . . . . . . . . . 6740 1 17 . 1 1 5 5 SER H H 1 8.30 . . 1 . . . . . . . . . 6740 1 18 . 1 1 5 5 SER HA H 1 4.43 . . 1 . . . . . . . . . 6740 1 19 . 1 1 5 5 SER HB2 H 1 3.95 . . 1 . . . . . . . . . 6740 1 20 . 1 1 5 5 SER HB3 H 1 3.95 . . 1 . . . . . . . . . 6740 1 21 . 1 1 6 6 CYS CA C 13 54.459 . . . . . . . . . . . . 6740 1 22 . 1 1 6 6 CYS CB C 13 47.573 . . . . . . . . . . . . 6740 1 23 . 1 1 6 6 CYS N N 15 118.5 . . 1 . . . . . . . . . 6740 1 24 . 1 1 6 6 CYS H H 1 7.83 . . 1 . . . . . . . . . 6740 1 25 . 1 1 6 6 CYS HA H 1 5.16 . . 1 . . . . . . . . . 6740 1 26 . 1 1 6 6 CYS HB3 H 1 2.63 . . 2 . . . . . . . . . 6740 1 27 . 1 1 7 7 PRO CA C 13 65.158 . . . . . . . . . . . . 6740 1 28 . 1 1 7 7 PRO CB C 13 31.586 . . . . . . . . . . . . 6740 1 29 . 1 1 7 7 PRO HA H 1 4.22 . . 1 . . . . . . . . . 6740 1 30 . 1 1 7 7 PRO HB2 H 1 2.21 . . 2 . . . . . . . . . 6740 1 31 . 1 1 7 7 PRO HB3 H 1 1.84 . . 2 . . . . . . . . . 6740 1 32 . 1 1 7 7 PRO HD2 H 1 3.46 . . 1 . . . . . . . . . 6740 1 33 . 1 1 7 7 PRO HD3 H 1 3.46 . . 1 . . . . . . . . . 6740 1 34 . 1 1 8 8 ASN CA C 13 52.847 . . . . . . . . . . . . 6740 1 35 . 1 1 8 8 ASN CB C 13 39.143 . . . . . . . . . . . . 6740 1 36 . 1 1 8 8 ASN N N 15 116.2 . . 1 . . . . . . . . . 6740 1 37 . 1 1 8 8 ASN H H 1 8.54 . . 1 . . . . . . . . . 6740 1 38 . 1 1 8 8 ASN HA H 1 4.84 . . 1 . . . . . . . . . 6740 1 39 . 1 1 8 8 ASN HB2 H 1 2.87 . . 2 . . . . . . . . . 6740 1 40 . 1 1 8 8 ASN HB3 H 1 2.56 . . 2 . . . . . . . . . 6740 1 41 . 1 1 8 8 ASN ND2 N 15 115.3 . . 1 . . . . . . . . . 6740 1 42 . 1 1 8 8 ASN HD21 H 1 7.57 . . 2 . . . . . . . . . 6740 1 43 . 1 1 8 8 ASN HD22 H 1 6.89 . . 2 . . . . . . . . . 6740 1 44 . 1 1 9 9 ASN CA C 13 52.847 . . . . . . . . . . . . 6740 1 45 . 1 1 9 9 ASN CB C 13 39.530 . . . . . . . . . . . . 6740 1 46 . 1 1 9 9 ASN N N 15 121.9 . . 1 . . . . . . . . . 6740 1 47 . 1 1 9 9 ASN H H 1 7.63 . . 1 . . . . . . . . . 6740 1 48 . 1 1 9 9 ASN HA H 1 4.86 . . 1 . . . . . . . . . 6740 1 49 . 1 1 9 9 ASN HB2 H 1 2.88 . . 2 . . . . . . . . . 6740 1 50 . 1 1 9 9 ASN HB3 H 1 2.29 . . 2 . . . . . . . . . 6740 1 51 . 1 1 9 9 ASN ND2 N 15 115.3 . . 1 . . . . . . . . . 6740 1 52 . 1 1 9 9 ASN HD21 H 1 7.62 . . 2 . . . . . . . . . 6740 1 53 . 1 1 9 9 ASN HD22 H 1 6.81 . . 2 . . . . . . . . . 6740 1 54 . 1 1 10 10 CYS CA C 13 54.372 . . . . . . . . . . . . 6740 1 55 . 1 1 10 10 CYS CB C 13 42.089 . . . . . . . . . . . . 6740 1 56 . 1 1 10 10 CYS N N 15 123.0 . . 1 . . . . . . . . . 6740 1 57 . 1 1 10 10 CYS H H 1 8.25 . . 1 . . . . . . . . . 6740 1 58 . 1 1 10 10 CYS HA H 1 5.02 . . 1 . . . . . . . . . 6740 1 59 . 1 1 10 10 CYS HB2 H 1 3.38 . . 2 . . . . . . . . . 6740 1 60 . 1 1 10 10 CYS HB3 H 1 2.90 . . 2 . . . . . . . . . 6740 1 61 . 1 1 11 11 GLU N N 15 130.1 . . 1 . . . . . . . . . 6740 1 62 . 1 1 11 11 GLU H H 1 9.07 . . 1 . . . . . . . . . 6740 1 63 . 1 1 11 11 GLU HA H 1 4.53 . . 1 . . . . . . . . . 6740 1 64 . 1 1 11 11 GLU HB2 H 1 1.86 . . 2 . . . . . . . . . 6740 1 65 . 1 1 11 11 GLU HB3 H 1 1.75 . . 2 . . . . . . . . . 6740 1 66 . 1 1 11 11 GLU HG2 H 1 2.10 . . 1 . . . . . . . . . 6740 1 67 . 1 1 11 11 GLU HG3 H 1 2.10 . . 1 . . . . . . . . . 6740 1 68 . 1 1 12 12 ASN CA C 13 53.901 . . . . . . . . . . . . 6740 1 69 . 1 1 12 12 ASN CB C 13 37.490 . . . . . . . . . . . . 6740 1 70 . 1 1 12 12 ASN N N 15 126.4 . . 1 . . . . . . . . . 6740 1 71 . 1 1 12 12 ASN H H 1 9.37 . . 1 . . . . . . . . . 6740 1 72 . 1 1 12 12 ASN HA H 1 4.29 . . 1 . . . . . . . . . 6740 1 73 . 1 1 12 12 ASN HB2 H 1 2.99 . . 2 . . . . . . . . . 6740 1 74 . 1 1 12 12 ASN HB3 H 1 2.70 . . 2 . . . . . . . . . 6740 1 75 . 1 1 12 12 ASN ND2 N 15 115.2 . . 1 . . . . . . . . . 6740 1 76 . 1 1 12 12 ASN HD21 H 1 7.61 . . 2 . . . . . . . . . 6740 1 77 . 1 1 12 12 ASN HD22 H 1 6.86 . . 2 . . . . . . . . . 6740 1 78 . 1 1 13 13 GLY N N 15 104.3 . . 1 . . . . . . . . . 6740 1 79 . 1 1 13 13 GLY H H 1 8.04 . . 1 . . . . . . . . . 6740 1 80 . 1 1 13 13 GLY HA2 H 1 3.98 . . 2 . . . . . . . . . 6740 1 81 . 1 1 13 13 GLY HA3 H 1 3.45 . . 2 . . . . . . . . . 6740 1 82 . 1 1 14 14 LEU CA C 13 53.016 . . . . . . . . . . . . 6740 1 83 . 1 1 14 14 LEU CB C 13 44.790 . . . . . . . . . . . . 6740 1 84 . 1 1 14 14 LEU N N 15 123.1 . . 1 . . . . . . . . . 6740 1 85 . 1 1 14 14 LEU H H 1 7.55 . . 1 . . . . . . . . . 6740 1 86 . 1 1 14 14 LEU HA H 1 4.62 . . 1 . . . . . . . . . 6740 1 87 . 1 1 14 14 LEU HB2 H 1 1.61 . . 2 . . . . . . . . . 6740 1 88 . 1 1 14 14 LEU HB3 H 1 1.47 . . 2 . . . . . . . . . 6740 1 89 . 1 1 14 14 LEU HD11 H 1 0.84 . . 1 . . . . . . . . . 6740 1 90 . 1 1 14 14 LEU HD12 H 1 0.84 . . 1 . . . . . . . . . 6740 1 91 . 1 1 14 14 LEU HD13 H 1 0.84 . . 1 . . . . . . . . . 6740 1 92 . 1 1 14 14 LEU HD21 H 1 0.84 . . 1 . . . . . . . . . 6740 1 93 . 1 1 14 14 LEU HD22 H 1 0.84 . . 1 . . . . . . . . . 6740 1 94 . 1 1 14 14 LEU HD23 H 1 0.84 . . 1 . . . . . . . . . 6740 1 95 . 1 1 15 15 CYS CA C 13 53.021 . . . . . . . . . . . . 6740 1 96 . 1 1 15 15 CYS CB C 13 38.260 . . . . . . . . . . . . 6740 1 97 . 1 1 15 15 CYS N N 15 122.4 . . 1 . . . . . . . . . 6740 1 98 . 1 1 15 15 CYS H H 1 8.52 . . 1 . . . . . . . . . 6740 1 99 . 1 1 15 15 CYS HA H 1 5.30 . . 1 . . . . . . . . . 6740 1 100 . 1 1 15 15 CYS HB2 H 1 3.21 . . 2 . . . . . . . . . 6740 1 101 . 1 1 15 15 CYS HB3 H 1 2.65 . . 2 . . . . . . . . . 6740 1 102 . 1 1 16 16 THR CA C 13 61.717 . . . . . . . . . . . . 6740 1 103 . 1 1 16 16 THR CB C 13 69.068 . . . . . . . . . . . . 6740 1 104 . 1 1 16 16 THR N N 15 118.0 . . 1 . . . . . . . . . 6740 1 105 . 1 1 16 16 THR H H 1 8.63 . . 1 . . . . . . . . . 6740 1 106 . 1 1 16 16 THR HA H 1 4.30 . . 1 . . . . . . . . . 6740 1 107 . 1 1 16 16 THR HG21 H 1 1.12 . . 1 . . . . . . . . . 6740 1 108 . 1 1 16 16 THR HG22 H 1 1.12 . . 1 . . . . . . . . . 6740 1 109 . 1 1 16 16 THR HG23 H 1 1.12 . . 1 . . . . . . . . . 6740 1 110 . 1 1 17 17 ASN CA C 13 52.707 . . . . . . . . . . . . 6740 1 111 . 1 1 17 17 ASN CB C 13 38.590 . . . . . . . . . . . . 6740 1 112 . 1 1 17 17 ASN N N 15 121.4 . . 1 . . . . . . . . . 6740 1 113 . 1 1 17 17 ASN H H 1 8.42 . . 1 . . . . . . . . . 6740 1 114 . 1 1 17 17 ASN HA H 1 4.70 . . 1 . . . . . . . . . 6740 1 115 . 1 1 17 17 ASN HB2 H 1 2.78 . . 2 . . . . . . . . . 6740 1 116 . 1 1 17 17 ASN HB3 H 1 2.68 . . 2 . . . . . . . . . 6740 1 117 . 1 1 17 17 ASN ND2 N 15 114.0 . . 1 . . . . . . . . . 6740 1 118 . 1 1 17 17 ASN HD21 H 1 7.55 . . 2 . . . . . . . . . 6740 1 119 . 1 1 17 17 ASN HD22 H 1 6.81 . . 2 . . . . . . . . . 6740 1 120 . 1 1 18 18 SER CA C 13 58.362 . . . . . . . . . . . . 6740 1 121 . 1 1 18 18 SER CB C 13 63.621 . . . . . . . . . . . . 6740 1 122 . 1 1 18 18 SER N N 15 117.3 . . 1 . . . . . . . . . 6740 1 123 . 1 1 18 18 SER H H 1 8.13 . . 1 . . . . . . . . . 6740 1 124 . 1 1 18 18 SER HA H 1 4.33 . . 1 . . . . . . . . . 6740 1 125 . 1 1 18 18 SER HB2 H 1 3.75 . . 1 . . . . . . . . . 6740 1 126 . 1 1 18 18 SER HB3 H 1 3.75 . . 1 . . . . . . . . . 6740 1 127 . 1 1 19 19 CYS CA C 13 57.496 . . . . . . . . . . . . 6740 1 128 . 1 1 19 19 CYS CB C 13 40.144 . . . . . . . . . . . . 6740 1 129 . 1 1 19 19 CYS N N 15 122.6 . . 1 . . . . . . . . . 6740 1 130 . 1 1 19 19 CYS H H 1 8.48 . . 1 . . . . . . . . . 6740 1 131 . 1 1 19 19 CYS HA H 1 4.73 . . 1 . . . . . . . . . 6740 1 132 . 1 1 19 19 CYS HB2 H 1 3.22 . . 2 . . . . . . . . . 6740 1 133 . 1 1 19 19 CYS HB3 H 1 3.06 . . 2 . . . . . . . . . 6740 1 134 . 1 1 20 20 ASP N N 15 129.9 . . 1 . . . . . . . . . 6740 1 135 . 1 1 20 20 ASP H H 1 8.69 . . 1 . . . . . . . . . 6740 1 136 . 1 1 20 20 ASP HA H 1 4.52 . . 1 . . . . . . . . . 6740 1 137 . 1 1 20 20 ASP HB2 H 1 2.33 . . 2 . . . . . . . . . 6740 1 138 . 1 1 20 20 ASP HB3 H 1 1.85 . . 2 . . . . . . . . . 6740 1 139 . 1 1 21 21 PHE CA C 13 56.583 . . . . . . . . . . . . 6740 1 140 . 1 1 21 21 PHE CB C 13 42.380 . . . . . . . . . . . . 6740 1 141 . 1 1 21 21 PHE N N 15 119.2 . . 1 . . . . . . . . . 6740 1 142 . 1 1 21 21 PHE H H 1 7.20 . . 1 . . . . . . . . . 6740 1 143 . 1 1 21 21 PHE HA H 1 4.79 . . 1 . . . . . . . . . 6740 1 144 . 1 1 21 21 PHE HB2 H 1 3.04 . . 2 . . . . . . . . . 6740 1 145 . 1 1 21 21 PHE HB3 H 1 2.22 . . 2 . . . . . . . . . 6740 1 146 . 1 1 22 22 GLU CA C 13 54.819 . . . . . . . . . . . . 6740 1 147 . 1 1 22 22 GLU CB C 13 33.542 . . . . . . . . . . . . 6740 1 148 . 1 1 22 22 GLU N N 15 119.4 . . 1 . . . . . . . . . 6740 1 149 . 1 1 22 22 GLU H H 1 8.73 . . 1 . . . . . . . . . 6740 1 150 . 1 1 22 22 GLU HA H 1 4.60 . . 1 . . . . . . . . . 6740 1 151 . 1 1 22 22 GLU HB2 H 1 1.92 . . 2 . . . . . . . . . 6740 1 152 . 1 1 22 22 GLU HB3 H 1 1.79 . . 2 . . . . . . . . . 6740 1 153 . 1 1 22 22 GLU HG2 H 1 2.16 . . 1 . . . . . . . . . 6740 1 154 . 1 1 22 22 GLU HG3 H 1 2.16 . . 1 . . . . . . . . . 6740 1 155 . 1 1 23 23 ASP CA C 13 54.391 . . . . . . . . . . . . 6740 1 156 . 1 1 23 23 ASP CB C 13 40.825 . . . . . . . . . . . . 6740 1 157 . 1 1 23 23 ASP N N 15 125.2 . . 1 . . . . . . . . . 6740 1 158 . 1 1 23 23 ASP H H 1 8.94 . . 1 . . . . . . . . . 6740 1 159 . 1 1 23 23 ASP HA H 1 4.93 . . 1 . . . . . . . . . 6740 1 160 . 1 1 23 23 ASP HB2 H 1 3.10 . . 2 . . . . . . . . . 6740 1 161 . 1 1 23 23 ASP HB3 H 1 2.67 . . 2 . . . . . . . . . 6740 1 162 . 1 1 24 24 LEU N N 15 123.0 . . 1 . . . . . . . . . 6740 1 163 . 1 1 24 24 LEU H H 1 8.96 . . 1 . . . . . . . . . 6740 1 164 . 1 1 24 24 LEU HA H 1 4.54 . . 1 . . . . . . . . . 6740 1 165 . 1 1 24 24 LEU HB2 H 1 1.75 . . 2 . . . . . . . . . 6740 1 166 . 1 1 24 24 LEU HB3 H 1 1.63 . . 2 . . . . . . . . . 6740 1 167 . 1 1 24 24 LEU HD11 H 1 1.01 . . 2 . . . . . . . . . 6740 1 168 . 1 1 24 24 LEU HD12 H 1 1.01 . . 2 . . . . . . . . . 6740 1 169 . 1 1 24 24 LEU HD13 H 1 1.01 . . 2 . . . . . . . . . 6740 1 170 . 1 1 24 24 LEU HD21 H 1 0.87 . . 2 . . . . . . . . . 6740 1 171 . 1 1 24 24 LEU HD22 H 1 0.87 . . 2 . . . . . . . . . 6740 1 172 . 1 1 24 24 LEU HD23 H 1 0.87 . . 2 . . . . . . . . . 6740 1 173 . 1 1 25 25 LEU CA C 13 53.039 . . . . . . . . . . . . 6740 1 174 . 1 1 25 25 LEU CB C 13 44.377 . . . . . . . . . . . . 6740 1 175 . 1 1 25 25 LEU N N 15 119.3 . . 1 . . . . . . . . . 6740 1 176 . 1 1 25 25 LEU H H 1 7.07 . . 1 . . . . . . . . . 6740 1 177 . 1 1 25 25 LEU HA H 1 4.79 . . 1 . . . . . . . . . 6740 1 178 . 1 1 25 25 LEU HB2 H 1 1.83 . . 2 . . . . . . . . . 6740 1 179 . 1 1 25 25 LEU HG H 1 1.48 . . 1 . . . . . . . . . 6740 1 180 . 1 1 25 25 LEU HD11 H 1 0.90 . . 2 . . . . . . . . . 6740 1 181 . 1 1 25 25 LEU HD12 H 1 0.90 . . 2 . . . . . . . . . 6740 1 182 . 1 1 25 25 LEU HD13 H 1 0.90 . . 2 . . . . . . . . . 6740 1 183 . 1 1 25 25 LEU HD21 H 1 0.71 . . 2 . . . . . . . . . 6740 1 184 . 1 1 25 25 LEU HD22 H 1 0.71 . . 2 . . . . . . . . . 6740 1 185 . 1 1 25 25 LEU HD23 H 1 0.71 . . 2 . . . . . . . . . 6740 1 186 . 1 1 26 26 SER CA C 13 58.016 . . . . . . . . . . . . 6740 1 187 . 1 1 26 26 SER CB C 13 63.492 . . . . . . . . . . . . 6740 1 188 . 1 1 26 26 SER N N 15 116.5 . . 1 . . . . . . . . . 6740 1 189 . 1 1 26 26 SER H H 1 8.85 . . 1 . . . . . . . . . 6740 1 190 . 1 1 26 26 SER HA H 1 4.41 . . 1 . . . . . . . . . 6740 1 191 . 1 1 27 27 ASN CA C 13 52.026 . . . . . . . . . . . . 6740 1 192 . 1 1 27 27 ASN CB C 13 36.641 . . . . . . . . . . . . 6740 1 193 . 1 1 27 27 ASN N N 15 120.1 . . 1 . . . . . . . . . 6740 1 194 . 1 1 27 27 ASN H H 1 8.45 . . 1 . . . . . . . . . 6740 1 195 . 1 1 27 27 ASN HA H 1 5.15 . . 1 . . . . . . . . . 6740 1 196 . 1 1 27 27 ASN HB2 H 1 3.00 . . 2 . . . . . . . . . 6740 1 197 . 1 1 27 27 ASN HB3 H 1 2.57 . . 2 . . . . . . . . . 6740 1 198 . 1 1 27 27 ASN ND2 N 15 111.5 . . 1 . . . . . . . . . 6740 1 199 . 1 1 27 27 ASN HD21 H 1 7.47 . . 2 . . . . . . . . . 6740 1 200 . 1 1 27 27 ASN HD22 H 1 6.52 . . 2 . . . . . . . . . 6740 1 201 . 1 1 28 28 CYS CA C 13 60.788 . . . . . . . . . . . . 6740 1 202 . 1 1 28 28 CYS CB C 13 40.736 . . . . . . . . . . . . 6740 1 203 . 1 1 28 28 CYS N N 15 119.1 . . 1 . . . . . . . . . 6740 1 204 . 1 1 28 28 CYS H H 1 7.81 . . 1 . . . . . . . . . 6740 1 205 . 1 1 28 28 CYS HA H 1 4.10 . . 1 . . . . . . . . . 6740 1 206 . 1 1 28 28 CYS HB2 H 1 3.14 . . 2 . . . . . . . . . 6740 1 207 . 1 1 28 28 CYS HB3 H 1 2.57 . . 2 . . . . . . . . . 6740 1 208 . 1 1 29 29 GLU CA C 13 60.179 . . . . . . . . . . . . 6740 1 209 . 1 1 29 29 GLU CB C 13 28.494 . . . . . . . . . . . . 6740 1 210 . 1 1 29 29 GLU N N 15 121.9 . . 1 . . . . . . . . . 6740 1 211 . 1 1 29 29 GLU H H 1 9.03 . . 1 . . . . . . . . . 6740 1 212 . 1 1 29 29 GLU HA H 1 3.85 . . 1 . . . . . . . . . 6740 1 213 . 1 1 29 29 GLU HB2 H 1 2.03 . . 2 . . . . . . . . . 6740 1 214 . 1 1 29 29 GLU HB3 H 1 1.93 . . 2 . . . . . . . . . 6740 1 215 . 1 1 29 29 GLU HG2 H 1 2.19 . . 1 . . . . . . . . . 6740 1 216 . 1 1 29 29 GLU HG3 H 1 2.19 . . 1 . . . . . . . . . 6740 1 217 . 1 1 30 30 SER CA C 13 60.536 . . . . . . . . . . . . 6740 1 218 . 1 1 30 30 SER CB C 13 62.745 . . . . . . . . . . . . 6740 1 219 . 1 1 30 30 SER N N 15 115.4 . . 1 . . . . . . . . . 6740 1 220 . 1 1 30 30 SER H H 1 7.53 . . 1 . . . . . . . . . 6740 1 221 . 1 1 30 30 SER HA H 1 4.26 . . 1 . . . . . . . . . 6740 1 222 . 1 1 30 30 SER HB2 H 1 3.89 . . 1 . . . . . . . . . 6740 1 223 . 1 1 30 30 SER HB3 H 1 3.89 . . 1 . . . . . . . . . 6740 1 224 . 1 1 31 31 LEU N N 15 123.4 . . 1 . . . . . . . . . 6740 1 225 . 1 1 31 31 LEU H H 1 7.87 . . 1 . . . . . . . . . 6740 1 226 . 1 1 31 31 LEU HA H 1 4.21 . . 1 . . . . . . . . . 6740 1 227 . 1 1 31 31 LEU HB2 H 1 1.82 . . 2 . . . . . . . . . 6740 1 228 . 1 1 31 31 LEU HB3 H 1 1.29 . . 2 . . . . . . . . . 6740 1 229 . 1 1 32 32 LYS CA C 13 59.985 . . . . . . . . . . . . 6740 1 230 . 1 1 32 32 LYS CB C 13 31.884 . . . . . . . . . . . . 6740 1 231 . 1 1 32 32 LYS N N 15 123.7 . . 1 . . . . . . . . . 6740 1 232 . 1 1 32 32 LYS H H 1 8.55 . . 1 . . . . . . . . . 6740 1 233 . 1 1 32 32 LYS HA H 1 3.52 . . 1 . . . . . . . . . 6740 1 234 . 1 1 32 32 LYS HB2 H 1 1.88 . . 2 . . . . . . . . . 6740 1 235 . 1 1 32 32 LYS HB3 H 1 1.58 . . 2 . . . . . . . . . 6740 1 236 . 1 1 32 32 LYS HG2 H 1 1.29 . . 1 . . . . . . . . . 6740 1 237 . 1 1 32 32 LYS HG3 H 1 1.29 . . 1 . . . . . . . . . 6740 1 238 . 1 1 33 33 THR N N 15 112.5 . . 1 . . . . . . . . . 6740 1 239 . 1 1 33 33 THR H H 1 7.31 . . 1 . . . . . . . . . 6740 1 240 . 1 1 33 33 THR HA H 1 4.05 . . 1 . . . . . . . . . 6740 1 241 . 1 1 33 33 THR HB H 1 4.26 . . 1 . . . . . . . . . 6740 1 242 . 1 1 33 33 THR HG21 H 1 1.19 . . 1 . . . . . . . . . 6740 1 243 . 1 1 33 33 THR HG22 H 1 1.19 . . 1 . . . . . . . . . 6740 1 244 . 1 1 33 33 THR HG23 H 1 1.19 . . 1 . . . . . . . . . 6740 1 245 . 1 1 34 34 SER CA C 13 59.181 . . . . . . . . . . . . 6740 1 246 . 1 1 34 34 SER CB C 13 63.523 . . . . . . . . . . . . 6740 1 247 . 1 1 34 34 SER N N 15 116.9 . . 1 . . . . . . . . . 6740 1 248 . 1 1 34 34 SER H H 1 7.75 . . 1 . . . . . . . . . 6740 1 249 . 1 1 34 34 SER HA H 1 4.33 . . 1 . . . . . . . . . 6740 1 250 . 1 1 34 34 SER HB2 H 1 3.83 . . 2 . . . . . . . . . 6740 1 251 . 1 1 34 34 SER HB3 H 1 3.75 . . 2 . . . . . . . . . 6740 1 252 . 1 1 35 35 ALA CA C 13 53.246 . . . . . . . . . . . . 6740 1 253 . 1 1 35 35 ALA CB C 13 19.867 . . . . . . . . . . . . 6740 1 254 . 1 1 35 35 ALA N N 15 127.4 . . 1 . . . . . . . . . 6740 1 255 . 1 1 35 35 ALA H H 1 8.43 . . 1 . . . . . . . . . 6740 1 256 . 1 1 35 35 ALA HA H 1 4.44 . . 1 . . . . . . . . . 6740 1 257 . 1 1 35 35 ALA HB1 H 1 1.14 . . 1 . . . . . . . . . 6740 1 258 . 1 1 35 35 ALA HB2 H 1 1.14 . . 1 . . . . . . . . . 6740 1 259 . 1 1 35 35 ALA HB3 H 1 1.14 . . 1 . . . . . . . . . 6740 1 260 . 1 1 36 36 GLY N N 15 106.2 . . 1 . . . . . . . . . 6740 1 261 . 1 1 36 36 GLY H H 1 7.64 . . 1 . . . . . . . . . 6740 1 262 . 1 1 36 36 GLY HA2 H 1 4.36 . . 2 . . . . . . . . . 6740 1 263 . 1 1 36 36 GLY HA3 H 1 4.11 . . 2 . . . . . . . . . 6740 1 264 . 1 1 37 37 CYS CA C 13 59.323 . . . . . . . . . . . . 6740 1 265 . 1 1 37 37 CYS CB C 13 40.677 . . . . . . . . . . . . 6740 1 266 . 1 1 37 37 CYS N N 15 117.0 . . 1 . . . . . . . . . 6740 1 267 . 1 1 37 37 CYS H H 1 8.68 . . 1 . . . . . . . . . 6740 1 268 . 1 1 37 37 CYS HA H 1 4.24 . . 1 . . . . . . . . . 6740 1 269 . 1 1 37 37 CYS HB2 H 1 3.07 . . 2 . . . . . . . . . 6740 1 270 . 1 1 37 37 CYS HB3 H 1 2.84 . . 2 . . . . . . . . . 6740 1 271 . 1 1 38 38 LYS N N 15 117.9 . . 1 . . . . . . . . . 6740 1 272 . 1 1 38 38 LYS H H 1 7.96 . . 1 . . . . . . . . . 6740 1 273 . 1 1 38 38 LYS HA H 1 4.20 . . 1 . . . . . . . . . 6740 1 274 . 1 1 38 38 LYS HB2 H 1 1.84 . . 2 . . . . . . . . . 6740 1 275 . 1 1 38 38 LYS HB3 H 1 1.71 . . 2 . . . . . . . . . 6740 1 276 . 1 1 38 38 LYS HG2 H 1 1.32 . . 1 . . . . . . . . . 6740 1 277 . 1 1 38 38 LYS HG3 H 1 1.32 . . 1 . . . . . . . . . 6740 1 278 . 1 1 39 39 HIS N N 15 123.8 . . 1 . . . . . . . . . 6740 1 279 . 1 1 39 39 HIS H H 1 7.61 . . 1 . . . . . . . . . 6740 1 280 . 1 1 39 39 HIS HA H 1 4.18 . . 1 . . . . . . . . . 6740 1 281 . 1 1 39 39 HIS HB2 H 1 3.10 . . 2 . . . . . . . . . 6740 1 282 . 1 1 39 39 HIS HB3 H 1 2.96 . . 2 . . . . . . . . . 6740 1 283 . 1 1 40 40 GLU CA C 13 59.855 . . . . . . . . . . . . 6740 1 284 . 1 1 40 40 GLU CB C 13 29.649 . . . . . . . . . . . . 6740 1 285 . 1 1 40 40 GLU N N 15 129.7 . . 1 . . . . . . . . . 6740 1 286 . 1 1 40 40 GLU H H 1 8.61 . . 1 . . . . . . . . . 6740 1 287 . 1 1 40 40 GLU HA H 1 3.79 . . 1 . . . . . . . . . 6740 1 288 . 1 1 41 41 LEU CA C 13 58.000 . . . . . . . . . . . . 6740 1 289 . 1 1 41 41 LEU CB C 13 42.053 . . . . . . . . . . . . 6740 1 290 . 1 1 41 41 LEU HA H 1 4.13 . . 1 . . . . . . . . . 6740 1 291 . 1 1 41 41 LEU HB2 H 1 1.70 . . 1 . . . . . . . . . 6740 1 292 . 1 1 41 41 LEU HB3 H 1 1.70 . . 1 . . . . . . . . . 6740 1 293 . 1 1 41 41 LEU HD21 H 1 0.73 . . 2 . . . . . . . . . 6740 1 294 . 1 1 41 41 LEU HD22 H 1 0.73 . . 2 . . . . . . . . . 6740 1 295 . 1 1 41 41 LEU HD23 H 1 0.73 . . 2 . . . . . . . . . 6740 1 296 . 1 1 42 42 LEU CA C 13 60.159 . . . . . . . . . . . . 6740 1 297 . 1 1 42 42 LEU CB C 13 40.744 . . . . . . . . . . . . 6740 1 298 . 1 1 42 42 LEU N N 15 120.3 . . 1 . . . . . . . . . 6740 1 299 . 1 1 42 42 LEU H H 1 7.08 . . 1 . . . . . . . . . 6740 1 300 . 1 1 42 42 LEU HA H 1 3.80 . . 1 . . . . . . . . . 6740 1 301 . 1 1 42 42 LEU HB2 H 1 1.91 . . 2 . . . . . . . . . 6740 1 302 . 1 1 42 42 LEU HB3 H 1 1.83 . . 2 . . . . . . . . . 6740 1 303 . 1 1 42 42 LEU HG H 1 1.39 . . 1 . . . . . . . . . 6740 1 304 . 1 1 42 42 LEU HD11 H 1 0.87 . . 2 . . . . . . . . . 6740 1 305 . 1 1 42 42 LEU HD12 H 1 0.87 . . 2 . . . . . . . . . 6740 1 306 . 1 1 42 42 LEU HD13 H 1 0.87 . . 2 . . . . . . . . . 6740 1 307 . 1 1 42 42 LEU HD21 H 1 0.57 . . 2 . . . . . . . . . 6740 1 308 . 1 1 42 42 LEU HD22 H 1 0.57 . . 2 . . . . . . . . . 6740 1 309 . 1 1 42 42 LEU HD23 H 1 0.57 . . 2 . . . . . . . . . 6740 1 310 . 1 1 43 43 LYS CA C 13 59.236 . . . . . . . . . . . . 6740 1 311 . 1 1 43 43 LYS CB C 13 32.180 . . . . . . . . . . . . 6740 1 312 . 1 1 43 43 LYS N N 15 121.1 . . 1 . . . . . . . . . 6740 1 313 . 1 1 43 43 LYS H H 1 8.17 . . 1 . . . . . . . . . 6740 1 314 . 1 1 43 43 LYS HA H 1 3.92 . . 1 . . . . . . . . . 6740 1 315 . 1 1 43 43 LYS HB2 H 1 1.76 . . 2 . . . . . . . . . 6740 1 316 . 1 1 43 43 LYS HB3 H 1 1.49 . . 2 . . . . . . . . . 6740 1 317 . 1 1 43 43 LYS HG2 H 1 1.30 . . 1 . . . . . . . . . 6740 1 318 . 1 1 43 43 LYS HG3 H 1 1.30 . . 1 . . . . . . . . . 6740 1 319 . 1 1 44 44 THR CA C 13 63.402 . . . . . . . . . . . . 6740 1 320 . 1 1 44 44 THR CB C 13 70.088 . . . . . . . . . . . . 6740 1 321 . 1 1 44 44 THR N N 15 107.4 . . 1 . . . . . . . . . 6740 1 322 . 1 1 44 44 THR H H 1 7.23 . . 1 . . . . . . . . . 6740 1 323 . 1 1 44 44 THR HA H 1 4.29 . . 1 . . . . . . . . . 6740 1 324 . 1 1 44 44 THR HB H 1 4.11 . . 1 . . . . . . . . . 6740 1 325 . 1 1 44 44 THR HG21 H 1 1.21 . . 1 . . . . . . . . . 6740 1 326 . 1 1 44 44 THR HG22 H 1 1.21 . . 1 . . . . . . . . . 6740 1 327 . 1 1 44 44 THR HG23 H 1 1.21 . . 1 . . . . . . . . . 6740 1 328 . 1 1 45 45 LYS CA C 13 54.630 . . . . . . . . . . . . 6740 1 329 . 1 1 45 45 LYS CB C 13 34.097 . . . . . . . . . . . . 6740 1 330 . 1 1 45 45 LYS N N 15 119.2 . . 1 . . . . . . . . . 6740 1 331 . 1 1 45 45 LYS H H 1 8.12 . . 1 . . . . . . . . . 6740 1 332 . 1 1 45 45 LYS HB2 H 1 1.94 . . 1 . . . . . . . . . 6740 1 333 . 1 1 45 45 LYS HB3 H 1 1.94 . . 1 . . . . . . . . . 6740 1 334 . 1 1 45 45 LYS HG2 H 1 1.38 . . 1 . . . . . . . . . 6740 1 335 . 1 1 45 45 LYS HG3 H 1 1.38 . . 1 . . . . . . . . . 6740 1 336 . 1 1 45 45 LYS HD2 H 1 1.53 . . 1 . . . . . . . . . 6740 1 337 . 1 1 45 45 LYS HD3 H 1 1.53 . . 1 . . . . . . . . . 6740 1 338 . 1 1 46 46 CYS CA C 13 52.325 . . . . . . . . . . . . 6740 1 339 . 1 1 46 46 CYS CB C 13 39.006 . . . . . . . . . . . . 6740 1 340 . 1 1 46 46 CYS N N 15 120.4 . . 1 . . . . . . . . . 6740 1 341 . 1 1 46 46 CYS H H 1 7.94 . . 1 . . . . . . . . . 6740 1 342 . 1 1 46 46 CYS HA H 1 5.80 . . 1 . . . . . . . . . 6740 1 343 . 1 1 46 46 CYS HB2 H 1 3.23 . . 2 . . . . . . . . . 6740 1 344 . 1 1 46 46 CYS HB3 H 1 2.59 . . 2 . . . . . . . . . 6740 1 345 . 1 1 47 47 GLN N N 15 119.3 . . 1 . . . . . . . . . 6740 1 346 . 1 1 47 47 GLN H H 1 8.98 . . 1 . . . . . . . . . 6740 1 347 . 1 1 47 47 GLN HA H 1 3.88 . . 1 . . . . . . . . . 6740 1 348 . 1 1 47 47 GLN HB2 H 1 2.09 . . 1 . . . . . . . . . 6740 1 349 . 1 1 47 47 GLN HB3 H 1 2.09 . . 1 . . . . . . . . . 6740 1 350 . 1 1 47 47 GLN HG2 H 1 2.24 . . 1 . . . . . . . . . 6740 1 351 . 1 1 47 47 GLN HG3 H 1 2.24 . . 1 . . . . . . . . . 6740 1 352 . 1 1 47 47 GLN NE2 N 15 111.9 . . 1 . . . . . . . . . 6740 1 353 . 1 1 47 47 GLN HE21 H 1 7.27 . . 2 . . . . . . . . . 6740 1 354 . 1 1 47 47 GLN HE22 H 1 6.71 . . 2 . . . . . . . . . 6740 1 355 . 1 1 48 48 ALA N N 15 122.3 . . 1 . . . . . . . . . 6740 1 356 . 1 1 48 48 ALA H H 1 7.61 . . 1 . . . . . . . . . 6740 1 357 . 1 1 48 48 ALA HA H 1 4.18 . . 1 . . . . . . . . . 6740 1 358 . 1 1 48 48 ALA HB1 H 1 1.16 . . 1 . . . . . . . . . 6740 1 359 . 1 1 48 48 ALA HB2 H 1 1.16 . . 1 . . . . . . . . . 6740 1 360 . 1 1 48 48 ALA HB3 H 1 1.16 . . 1 . . . . . . . . . 6740 1 361 . 1 1 49 49 THR CA C 13 67.575 . . . . . . . . . . . . 6740 1 362 . 1 1 49 49 THR CB C 13 67.976 . . . . . . . . . . . . 6740 1 363 . 1 1 49 49 THR N N 15 121.1 . . 1 . . . . . . . . . 6740 1 364 . 1 1 49 49 THR H H 1 9.87 . . 1 . . . . . . . . . 6740 1 365 . 1 1 49 49 THR HA H 1 3.71 . . 1 . . . . . . . . . 6740 1 366 . 1 1 49 49 THR HB H 1 3.90 . . 1 . . . . . . . . . 6740 1 367 . 1 1 49 49 THR HG21 H 1 0.92 . . 1 . . . . . . . . . 6740 1 368 . 1 1 49 49 THR HG22 H 1 0.92 . . 1 . . . . . . . . . 6740 1 369 . 1 1 49 49 THR HG23 H 1 0.92 . . 1 . . . . . . . . . 6740 1 370 . 1 1 50 50 CYS N N 15 115.6 . . 1 . . . . . . . . . 6740 1 371 . 1 1 50 50 CYS H H 1 8.27 . . 1 . . . . . . . . . 6740 1 372 . 1 1 50 50 CYS HA H 1 4.54 . . 1 . . . . . . . . . 6740 1 373 . 1 1 50 50 CYS HB2 H 1 3.01 . . 2 . . . . . . . . . 6740 1 374 . 1 1 50 50 CYS HB3 H 1 2.77 . . 2 . . . . . . . . . 6740 1 375 . 1 1 51 51 LEU N N 15 119.0 . . 1 . . . . . . . . . 6740 1 376 . 1 1 51 51 LEU H H 1 8.26 . . 1 . . . . . . . . . 6740 1 377 . 1 1 51 51 LEU HA H 1 4.53 . . 1 . . . . . . . . . 6740 1 378 . 1 1 51 51 LEU HB2 H 1 1.69 . . 2 . . . . . . . . . 6740 1 379 . 1 1 51 51 LEU HB3 H 1 1.19 . . 2 . . . . . . . . . 6740 1 380 . 1 1 51 51 LEU HG H 1 1.34 . . 1 . . . . . . . . . 6740 1 381 . 1 1 51 51 LEU HD11 H 1 0.58 . . 2 . . . . . . . . . 6740 1 382 . 1 1 51 51 LEU HD12 H 1 0.58 . . 2 . . . . . . . . . 6740 1 383 . 1 1 51 51 LEU HD13 H 1 0.58 . . 2 . . . . . . . . . 6740 1 384 . 1 1 51 51 LEU HD21 H 1 0.13 . . 2 . . . . . . . . . 6740 1 385 . 1 1 51 51 LEU HD22 H 1 0.13 . . 2 . . . . . . . . . 6740 1 386 . 1 1 51 51 LEU HD23 H 1 0.13 . . 2 . . . . . . . . . 6740 1 387 . 1 1 52 52 CYS CA C 13 54.378 . . . . . . . . . . . . 6740 1 388 . 1 1 52 52 CYS CB C 13 40.818 . . . . . . . . . . . . 6740 1 389 . 1 1 52 52 CYS N N 15 118.5 . . 1 . . . . . . . . . 6740 1 390 . 1 1 52 52 CYS H H 1 7.81 . . 1 . . . . . . . . . 6740 1 391 . 1 1 52 52 CYS HA H 1 4.77 . . 1 . . . . . . . . . 6740 1 392 . 1 1 52 52 CYS HB2 H 1 3.57 . . 1 . . . . . . . . . 6740 1 393 . 1 1 52 52 CYS HB3 H 1 3.57 . . 1 . . . . . . . . . 6740 1 394 . 1 1 53 53 GLU N N 15 122.6 . . 1 . . . . . . . . . 6740 1 395 . 1 1 53 53 GLU H H 1 8.17 . . 1 . . . . . . . . . 6740 1 396 . 1 1 53 53 GLU HA H 1 4.16 . . 1 . . . . . . . . . 6740 1 397 . 1 1 53 53 GLU HB2 H 1 1.97 . . 1 . . . . . . . . . 6740 1 398 . 1 1 53 53 GLU HB3 H 1 1.97 . . 1 . . . . . . . . . 6740 1 399 . 1 1 53 53 GLU HG2 H 1 2.21 . . 1 . . . . . . . . . 6740 1 400 . 1 1 53 53 GLU HG3 H 1 2.21 . . 1 . . . . . . . . . 6740 1 401 . 1 1 54 54 ASP N N 15 122.0 . . 1 . . . . . . . . . 6740 1 402 . 1 1 54 54 ASP H H 1 8.43 . . 1 . . . . . . . . . 6740 1 403 . 1 1 54 54 ASP HA H 1 4.53 . . 1 . . . . . . . . . 6740 1 404 . 1 1 54 54 ASP HB2 H 1 2.63 . . 1 . . . . . . . . . 6740 1 405 . 1 1 54 54 ASP HB3 H 1 2.63 . . 1 . . . . . . . . . 6740 1 406 . 1 1 55 55 LYS CA C 13 55.716 . . . . . . . . . . . . 6740 1 407 . 1 1 55 55 LYS CB C 13 33.100 . . . . . . . . . . . . 6740 1 408 . 1 1 55 55 LYS N N 15 122.2 . . 1 . . . . . . . . . 6740 1 409 . 1 1 55 55 LYS H H 1 8.00 . . 1 . . . . . . . . . 6740 1 410 . 1 1 55 55 LYS HA H 1 4.32 . . 1 . . . . . . . . . 6740 1 411 . 1 1 55 55 LYS HB2 H 1 1.66 . . 1 . . . . . . . . . 6740 1 412 . 1 1 55 55 LYS HB3 H 1 1.66 . . 1 . . . . . . . . . 6740 1 413 . 1 1 55 55 LYS HG2 H 1 1.33 . . 1 . . . . . . . . . 6740 1 414 . 1 1 55 55 LYS HG3 H 1 1.33 . . 1 . . . . . . . . . 6740 1 415 . 1 1 56 56 ILE CA C 13 61.109 . . . . . . . . . . . . 6740 1 416 . 1 1 56 56 ILE CB C 13 38.361 . . . . . . . . . . . . 6740 1 417 . 1 1 56 56 ILE N N 15 122.7 . . 1 . . . . . . . . . 6740 1 418 . 1 1 56 56 ILE H H 1 7.99 . . 1 . . . . . . . . . 6740 1 419 . 1 1 56 56 ILE HA H 1 4.06 . . 1 . . . . . . . . . 6740 1 420 . 1 1 56 56 ILE HB H 1 1.77 . . 1 . . . . . . . . . 6740 1 421 . 1 1 56 56 ILE HG21 H 1 0.78 . . 1 . . . . . . . . . 6740 1 422 . 1 1 56 56 ILE HG22 H 1 0.78 . . 1 . . . . . . . . . 6740 1 423 . 1 1 56 56 ILE HG23 H 1 0.78 . . 1 . . . . . . . . . 6740 1 424 . 1 1 56 56 ILE HG13 H 1 1.08 . . 2 . . . . . . . . . 6740 1 425 . 1 1 57 57 HIS N N 15 128.7 . . 1 . . . . . . . . . 6740 1 426 . 1 1 57 57 HIS H H 1 7.97 . . 1 . . . . . . . . . 6740 1 427 . 1 1 57 57 HIS HA H 1 4.42 . . 1 . . . . . . . . . 6740 1 428 . 1 1 57 57 HIS HB2 H 1 3.19 . . 2 . . . . . . . . . 6740 1 429 . 1 1 57 57 HIS HB3 H 1 3.04 . . 2 . . . . . . . . . 6740 1 stop_ save_