data_4363 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4363 _Entry.Title ; NMR Structure of the Sea Urchin (Strongylocentrotus purpuratus) Metallothionein MTA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-06-24 _Entry.Accession_date 1999-06-24 _Entry.Last_release_date 1999-10-08 _Entry.Original_release_date 1999-10-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _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.Entry_ID 1 Roland Riek . . . 4363 2 Benedicte Precheur . . . 4363 3 Yunyuan Wang . . . 4363 4 Elaine Mackay . A. . 4363 5 Gerhard Wider . . . 4363 6 Peter Guntert . . . 4363 7 Aizhuo Liu . . . 4363 8 Jeremias Kaegi . H.R. . 4363 9 Kurt Wuthrich . . . 4363 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 8 4363 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '113Cd chemical shifts' 7 4363 '1H chemical shifts' 321 4363 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 . . 1999-10-08 1999-06-24 original author . 4363 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4363 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99370086 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Riek, R., Precheur, B., Wang, Y., Mackay, E. A., Wider, G., Guntert, P., Liu, A., Kaegi, J. H. R.., and Wuthrich, K., "NMR Structure of the Sea Urchin (Strongylocentrotus purpuratus) Metallothionein MTA," J. Mol. Biol., 291,417-428 (1999). ; _Citation.Title ; NMR Structure of the Sea Urchin (Strongylocentrotus purpuratus) Metallothionein MTA ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 291 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 417 _Citation.Page_last 428 _Citation.Year 1999 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Roland Riek . . . 4363 1 2 Benedicte Precheur . . . 4363 1 3 Yunyuan Wang . . . 4363 1 4 Elaine Mackay . A. . 4363 1 5 Gerhard Wider . . . 4363 1 6 Peter Guntert . . . 4363 1 7 Aizhuo Liu . . . 4363 1 8 Jeremias Kaegi . H.R. . 4363 1 9 Kurt Wuthrich . . . 4363 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_Metallothionein_MTA _Assembly.Sf_category assembly _Assembly.Sf_framecode Metallothionein_MTA _Assembly.Entry_ID 4363 _Assembly.ID 1 _Assembly.Name 'Metallothionein MTA' _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 . _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 4363 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 'Metallothionein MTA' 1 $MTA . . . native . . . . . 4363 1 2 CdII-1 2 $CD . . . native . . . . . 4363 1 3 CdII-2 2 $CD . . . native . . . . . 4363 1 4 CdII-3 2 $CD . . . native . . . . . 4363 1 5 CdII-4 2 $CD . . . native . . . . . 4363 1 6 CdII-5 2 $CD . . . native . . . . . 4363 1 7 CdII-6 2 $CD . . . native . . . . . 4363 1 8 CdII-7 2 $CD . . . native . . . . . 4363 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 . PDB 1QJK . 'A Chain A, Metallothionein Mta From Sea Urchin (Alpha Domain)' . . . . 4363 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Metallothionein MTA' abbreviation 4363 1 'Metallothionein MTA' system 4363 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MTA _Entity.Sf_category entity _Entity.Sf_framecode MTA _Entity.Entry_ID 4363 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Metallothionein MTA' _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 ; PDVKCVCCTEGKECACFGQD CCVTGECCKDGTCCGICTNA ACKCANGCKCGSGCSCTEGN CAC ; _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 63 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _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 . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1QJK . "Metallothionein Mta From Sea Urchin (Alpha Domain)" . . . . . 57.14 36 100.00 100.00 4.60e-13 . . . . 4363 1 2 no GB AAA30061 . "metallothionein [Strongylocentrotus purpuratus]" . . . . . 100.00 64 100.00 100.00 6.05e-30 . . . . 4363 1 3 no REF NP_999742 . "metallothionein-A [Strongylocentrotus purpuratus]" . . . . . 100.00 64 100.00 100.00 6.05e-30 . . . . 4363 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Metallothionein MTA' abbreviation 4363 1 'Metallothionein MTA' common 4363 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 . PRO . 4363 1 2 . ASP . 4363 1 3 . VAL . 4363 1 4 . LYS . 4363 1 5 . CYS . 4363 1 6 . VAL . 4363 1 7 . CYS . 4363 1 8 . CYS . 4363 1 9 . THR . 4363 1 10 . GLU . 4363 1 11 . GLY . 4363 1 12 . LYS . 4363 1 13 . GLU . 4363 1 14 . CYS . 4363 1 15 . ALA . 4363 1 16 . CYS . 4363 1 17 . PHE . 4363 1 18 . GLY . 4363 1 19 . GLN . 4363 1 20 . ASP . 4363 1 21 . CYS . 4363 1 22 . CYS . 4363 1 23 . VAL . 4363 1 24 . THR . 4363 1 25 . GLY . 4363 1 26 . GLU . 4363 1 27 . CYS . 4363 1 28 . CYS . 4363 1 29 . LYS . 4363 1 30 . ASP . 4363 1 31 . GLY . 4363 1 32 . THR . 4363 1 33 . CYS . 4363 1 34 . CYS . 4363 1 35 . GLY . 4363 1 36 . ILE . 4363 1 37 . CYS . 4363 1 38 . THR . 4363 1 39 . ASN . 4363 1 40 . ALA . 4363 1 41 . ALA . 4363 1 42 . CYS . 4363 1 43 . LYS . 4363 1 44 . CYS . 4363 1 45 . ALA . 4363 1 46 . ASN . 4363 1 47 . GLY . 4363 1 48 . CYS . 4363 1 49 . LYS . 4363 1 50 . CYS . 4363 1 51 . GLY . 4363 1 52 . SER . 4363 1 53 . GLY . 4363 1 54 . CYS . 4363 1 55 . SER . 4363 1 56 . CYS . 4363 1 57 . THR . 4363 1 58 . GLU . 4363 1 59 . GLY . 4363 1 60 . ASN . 4363 1 61 . CYS . 4363 1 62 . ALA . 4363 1 63 . CYS . 4363 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 . PRO 1 1 4363 1 . ASP 2 2 4363 1 . VAL 3 3 4363 1 . LYS 4 4 4363 1 . CYS 5 5 4363 1 . VAL 6 6 4363 1 . CYS 7 7 4363 1 . CYS 8 8 4363 1 . THR 9 9 4363 1 . GLU 10 10 4363 1 . GLY 11 11 4363 1 . LYS 12 12 4363 1 . GLU 13 13 4363 1 . CYS 14 14 4363 1 . ALA 15 15 4363 1 . CYS 16 16 4363 1 . PHE 17 17 4363 1 . GLY 18 18 4363 1 . GLN 19 19 4363 1 . ASP 20 20 4363 1 . CYS 21 21 4363 1 . CYS 22 22 4363 1 . VAL 23 23 4363 1 . THR 24 24 4363 1 . GLY 25 25 4363 1 . GLU 26 26 4363 1 . CYS 27 27 4363 1 . CYS 28 28 4363 1 . LYS 29 29 4363 1 . ASP 30 30 4363 1 . GLY 31 31 4363 1 . THR 32 32 4363 1 . CYS 33 33 4363 1 . CYS 34 34 4363 1 . GLY 35 35 4363 1 . ILE 36 36 4363 1 . CYS 37 37 4363 1 . THR 38 38 4363 1 . ASN 39 39 4363 1 . ALA 40 40 4363 1 . ALA 41 41 4363 1 . CYS 42 42 4363 1 . LYS 43 43 4363 1 . CYS 44 44 4363 1 . ALA 45 45 4363 1 . ASN 46 46 4363 1 . GLY 47 47 4363 1 . CYS 48 48 4363 1 . LYS 49 49 4363 1 . CYS 50 50 4363 1 . GLY 51 51 4363 1 . SER 52 52 4363 1 . GLY 53 53 4363 1 . CYS 54 54 4363 1 . SER 55 55 4363 1 . CYS 56 56 4363 1 . THR 57 57 4363 1 . GLU 58 58 4363 1 . GLY 59 59 4363 1 . ASN 60 60 4363 1 . CYS 61 61 4363 1 . ALA 62 62 4363 1 . CYS 63 63 4363 1 stop_ save_ save_CD _Entity.Sf_category entity _Entity.Sf_framecode CD _Entity.Entry_ID 4363 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CD _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 CD _Entity.Nonpolymer_comp_label $chem_comp_CD _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 . CD . 4363 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 4363 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $MTA . 7668 . . 'Strongylocentrotus purpuratus' 'purple urchin' . . Eukaryota Metazoa Strongylocentrotus purpuratus . . . . . . . . . . . . . . . . . . . . . 4363 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 4363 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $MTA . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4363 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CD _Chem_comp.Entry_ID 4363 _Chem_comp.ID CD _Chem_comp.Provenance . _Chem_comp.Name 'CADMIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CD _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 CD _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 Cd _Chem_comp.Formula_weight 112.411 _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 PDBE _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 Mon Jul 18 14:32:25 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 [Cd++] SMILES CACTVS 3.341 4363 CD [Cd++] SMILES_CANONICAL CACTVS 3.341 4363 CD [Cd+2] SMILES ACDLabs 10.04 4363 CD [Cd+2] SMILES 'OpenEye OEToolkits' 1.5.0 4363 CD [Cd+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4363 CD InChI=1S/Cd/q+2 InChI InChI 1.03 4363 CD WLZRMCYVCSSEQC-UHFFFAOYSA-N InChIKey InChI 1.03 4363 CD 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 cadmium 'SYSTEMATIC NAME' ACDLabs 10.04 4363 CD 'cadmium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4363 CD 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 CD . CD . . CD . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4363 CD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4363 _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 'Metallothionein MTA' [U-113Cd] . . 1 $MTA . . 4 . . mM . . . . 4363 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_1 _Sample_condition_list.Entry_ID 4363 _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 pH 7.0 0.1 n/a 4363 1 temperature 288 0.2 K 4363 1 stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 4363 _Software.ID 1 _Software.Name DYANA _Software.Version 1.1 _Software.Details . 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 4363 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity+ _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4363 _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 Varian Unity+ . 750 . . . 4363 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 4363 _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 . . 1 $NMR_applied_experiment . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4363 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 4363 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $DYANA _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'NOESY, TOCSY, E.COSY, COSY, [113Cd,1H]-HMQC' 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 4363 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID Cd 113 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.221931730 . . . 1 $entry_citation . . 1 $entry_citation 4363 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 4363 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4363 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 $sample_1 . 4363 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 ASP HA H 1 4.65 . . 1 . . . . . . . . 4363 1 2 . 1 1 2 2 ASP HB2 H 1 2.66 . . 2 . . . . . . . . 4363 1 3 . 1 1 3 3 VAL H H 1 8.03 . . 1 . . . . . . . . 4363 1 4 . 1 1 3 3 VAL HA H 1 4.38 . . 1 . . . . . . . . 4363 1 5 . 1 1 3 3 VAL HB H 1 2.06 . . 1 . . . . . . . . 4363 1 6 . 1 1 3 3 VAL HG11 H 1 0.83 . . 2 . . . . . . . . 4363 1 7 . 1 1 3 3 VAL HG12 H 1 0.83 . . 2 . . . . . . . . 4363 1 8 . 1 1 3 3 VAL HG13 H 1 0.83 . . 2 . . . . . . . . 4363 1 9 . 1 1 3 3 VAL HG21 H 1 0.78 . . 2 . . . . . . . . 4363 1 10 . 1 1 3 3 VAL HG22 H 1 0.78 . . 2 . . . . . . . . 4363 1 11 . 1 1 3 3 VAL HG23 H 1 0.78 . . 2 . . . . . . . . 4363 1 12 . 1 1 4 4 LYS H H 1 7.38 . . 1 . . . . . . . . 4363 1 13 . 1 1 4 4 LYS HA H 1 4.34 . . 1 . . . . . . . . 4363 1 14 . 1 1 4 4 LYS HB2 H 1 1.78 . . 2 . . . . . . . . 4363 1 15 . 1 1 4 4 LYS HB3 H 1 1.59 . . 2 . . . . . . . . 4363 1 16 . 1 1 4 4 LYS HG2 H 1 1.35 . . 2 . . . . . . . . 4363 1 17 . 1 1 4 4 LYS HG3 H 1 1.16 . . 2 . . . . . . . . 4363 1 18 . 1 1 4 4 LYS HD2 H 1 1.47 . . 1 . . . . . . . . 4363 1 19 . 1 1 4 4 LYS HD3 H 1 1.47 . . 1 . . . . . . . . 4363 1 20 . 1 1 5 5 CYS H H 1 7.81 . . 1 . . . . . . . . 4363 1 21 . 1 1 5 5 CYS HA H 1 4.91 . . 1 . . . . . . . . 4363 1 22 . 1 1 5 5 CYS HB2 H 1 3.32 . . 1 . . . . . . . . 4363 1 23 . 1 1 5 5 CYS HB3 H 1 2.85 . . 1 . . . . . . . . 4363 1 24 . 1 1 6 6 VAL H H 1 9.68 . . 1 . . . . . . . . 4363 1 25 . 1 1 6 6 VAL HA H 1 3.71 . . 1 . . . . . . . . 4363 1 26 . 1 1 6 6 VAL HB H 1 2.23 . . 1 . . . . . . . . 4363 1 27 . 1 1 6 6 VAL HG11 H 1 1.19 . . 2 . . . . . . . . 4363 1 28 . 1 1 6 6 VAL HG12 H 1 1.19 . . 2 . . . . . . . . 4363 1 29 . 1 1 6 6 VAL HG13 H 1 1.19 . . 2 . . . . . . . . 4363 1 30 . 1 1 6 6 VAL HG21 H 1 0.94 . . 2 . . . . . . . . 4363 1 31 . 1 1 6 6 VAL HG22 H 1 0.94 . . 2 . . . . . . . . 4363 1 32 . 1 1 6 6 VAL HG23 H 1 0.94 . . 2 . . . . . . . . 4363 1 33 . 1 1 7 7 CYS H H 1 7.67 . . 1 . . . . . . . . 4363 1 34 . 1 1 7 7 CYS HA H 1 3.62 . . 1 . . . . . . . . 4363 1 35 . 1 1 7 7 CYS HB2 H 1 3.07 . . 1 . . . . . . . . 4363 1 36 . 1 1 7 7 CYS HB3 H 1 3.03 . . 1 . . . . . . . . 4363 1 37 . 1 1 8 8 CYS H H 1 7.15 . . 1 . . . . . . . . 4363 1 38 . 1 1 8 8 CYS HA H 1 4.22 . . 1 . . . . . . . . 4363 1 39 . 1 1 8 8 CYS HB2 H 1 3.23 . . 2 . . . . . . . . 4363 1 40 . 1 1 8 8 CYS HB3 H 1 2.65 . . 2 . . . . . . . . 4363 1 41 . 1 1 9 9 THR H H 1 8.54 . . 1 . . . . . . . . 4363 1 42 . 1 1 9 9 THR HA H 1 3.93 . . 1 . . . . . . . . 4363 1 43 . 1 1 9 9 THR HB H 1 4.26 . . 1 . . . . . . . . 4363 1 44 . 1 1 9 9 THR HG21 H 1 1.17 . . 1 . . . . . . . . 4363 1 45 . 1 1 9 9 THR HG22 H 1 1.17 . . 1 . . . . . . . . 4363 1 46 . 1 1 9 9 THR HG23 H 1 1.17 . . 1 . . . . . . . . 4363 1 47 . 1 1 10 10 GLU H H 1 7.87 . . 1 . . . . . . . . 4363 1 48 . 1 1 10 10 GLU HA H 1 4.25 . . 1 . . . . . . . . 4363 1 49 . 1 1 10 10 GLU HB2 H 1 1.88 . . 2 . . . . . . . . 4363 1 50 . 1 1 10 10 GLU HB3 H 1 2.16 . . 2 . . . . . . . . 4363 1 51 . 1 1 10 10 GLU HG2 H 1 2.23 . . 2 . . . . . . . . 4363 1 52 . 1 1 10 10 GLU HG3 H 1 2.44 . . 2 . . . . . . . . 4363 1 53 . 1 1 11 11 GLY H H 1 7.63 . . 1 . . . . . . . . 4363 1 54 . 1 1 11 11 GLY HA2 H 1 3.93 . . 2 . . . . . . . . 4363 1 55 . 1 1 11 11 GLY HA3 H 1 3.80 . . 2 . . . . . . . . 4363 1 56 . 1 1 12 12 LYS H H 1 8.25 . . 1 . . . . . . . . 4363 1 57 . 1 1 12 12 LYS HA H 1 4.28 . . 1 . . . . . . . . 4363 1 58 . 1 1 12 12 LYS HB2 H 1 1.86 . . 2 . . . . . . . . 4363 1 59 . 1 1 12 12 LYS HB3 H 1 1.63 . . 2 . . . . . . . . 4363 1 60 . 1 1 12 12 LYS HG2 H 1 1.36 . . 1 . . . . . . . . 4363 1 61 . 1 1 12 12 LYS HG3 H 1 1.36 . . 1 . . . . . . . . 4363 1 62 . 1 1 12 12 LYS HD2 H 1 1.58 . . 1 . . . . . . . . 4363 1 63 . 1 1 12 12 LYS HD3 H 1 1.58 . . 1 . . . . . . . . 4363 1 64 . 1 1 12 12 LYS HE2 H 1 2.93 . . 1 . . . . . . . . 4363 1 65 . 1 1 12 12 LYS HE3 H 1 2.93 . . 1 . . . . . . . . 4363 1 66 . 1 1 13 13 GLU H H 1 8.30 . . 1 . . . . . . . . 4363 1 67 . 1 1 13 13 GLU HA H 1 3.88 . . 1 . . . . . . . . 4363 1 68 . 1 1 13 13 GLU HB2 H 1 2.10 . . 2 . . . . . . . . 4363 1 69 . 1 1 13 13 GLU HB3 H 1 2.12 . . 2 . . . . . . . . 4363 1 70 . 1 1 13 13 GLU HG2 H 1 1.79 . . 1 . . . . . . . . 4363 1 71 . 1 1 13 13 GLU HG3 H 1 1.79 . . 1 . . . . . . . . 4363 1 72 . 1 1 14 14 CYS H H 1 8.40 . . 1 . . . . . . . . 4363 1 73 . 1 1 14 14 CYS HA H 1 5.25 . . 1 . . . . . . . . 4363 1 74 . 1 1 14 14 CYS HB2 H 1 2.58 . . 1 . . . . . . . . 4363 1 75 . 1 1 14 14 CYS HB3 H 1 2.77 . . 1 . . . . . . . . 4363 1 76 . 1 1 15 15 ALA H H 1 9.61 . . 1 . . . . . . . . 4363 1 77 . 1 1 15 15 ALA HA H 1 4.22 . . 1 . . . . . . . . 4363 1 78 . 1 1 15 15 ALA HB1 H 1 1.55 . . 1 . . . . . . . . 4363 1 79 . 1 1 15 15 ALA HB2 H 1 1.55 . . 1 . . . . . . . . 4363 1 80 . 1 1 15 15 ALA HB3 H 1 1.55 . . 1 . . . . . . . . 4363 1 81 . 1 1 16 16 CYS H H 1 8.16 . . 1 . . . . . . . . 4363 1 82 . 1 1 16 16 CYS HA H 1 4.70 . . 1 . . . . . . . . 4363 1 83 . 1 1 16 16 CYS HB2 H 1 3.03 . . 2 . . . . . . . . 4363 1 84 . 1 1 16 16 CYS HB3 H 1 2.45 . . 2 . . . . . . . . 4363 1 85 . 1 1 17 17 PHE H H 1 6.95 . . 1 . . . . . . . . 4363 1 86 . 1 1 17 17 PHE HA H 1 4.09 . . 1 . . . . . . . . 4363 1 87 . 1 1 17 17 PHE HB2 H 1 3.33 . . 1 . . . . . . . . 4363 1 88 . 1 1 17 17 PHE HB3 H 1 2.78 . . 1 . . . . . . . . 4363 1 89 . 1 1 17 17 PHE HD1 H 1 7.33 . . 1 . . . . . . . . 4363 1 90 . 1 1 17 17 PHE HD2 H 1 7.33 . . 1 . . . . . . . . 4363 1 91 . 1 1 17 17 PHE HE1 H 1 7.26 . . 1 . . . . . . . . 4363 1 92 . 1 1 17 17 PHE HE2 H 1 7.26 . . 1 . . . . . . . . 4363 1 93 . 1 1 18 18 GLY H H 1 8.36 . . 1 . . . . . . . . 4363 1 94 . 1 1 18 18 GLY HA2 H 1 3.78 . . 2 . . . . . . . . 4363 1 95 . 1 1 18 18 GLY HA3 H 1 3.10 . . 2 . . . . . . . . 4363 1 96 . 1 1 19 19 GLN H H 1 7.82 . . 1 . . . . . . . . 4363 1 97 . 1 1 19 19 GLN HA H 1 4.55 . . 1 . . . . . . . . 4363 1 98 . 1 1 19 19 GLN HB2 H 1 2.79 . . 1 . . . . . . . . 4363 1 99 . 1 1 19 19 GLN HB3 H 1 2.41 . . 1 . . . . . . . . 4363 1 100 . 1 1 19 19 GLN HG2 H 1 2.20 . . 1 . . . . . . . . 4363 1 101 . 1 1 19 19 GLN HG3 H 1 2.20 . . 1 . . . . . . . . 4363 1 102 . 1 1 19 19 GLN HE21 H 1 7.40 . . 2 . . . . . . . . 4363 1 103 . 1 1 19 19 GLN HE22 H 1 6.91 . . 2 . . . . . . . . 4363 1 104 . 1 1 20 20 ASP H H 1 9.20 . . 1 . . . . . . . . 4363 1 105 . 1 1 20 20 ASP HA H 1 4.30 . . 1 . . . . . . . . 4363 1 106 . 1 1 20 20 ASP HB2 H 1 2.67 . . 1 . . . . . . . . 4363 1 107 . 1 1 20 20 ASP HB3 H 1 2.67 . . 1 . . . . . . . . 4363 1 108 . 1 1 21 21 CYS H H 1 7.99 . . 1 . . . . . . . . 4363 1 109 . 1 1 21 21 CYS HA H 1 4.51 . . 1 . . . . . . . . 4363 1 110 . 1 1 21 21 CYS HB2 H 1 2.63 . . 1 . . . . . . . . 4363 1 111 . 1 1 21 21 CYS HB3 H 1 3.14 . . 1 . . . . . . . . 4363 1 112 . 1 1 22 22 CYS H H 1 7.45 . . 1 . . . . . . . . 4363 1 113 . 1 1 22 22 CYS HA H 1 4.15 . . 1 . . . . . . . . 4363 1 114 . 1 1 22 22 CYS HB2 H 1 3.07 . . 2 . . . . . . . . 4363 1 115 . 1 1 22 22 CYS HB3 H 1 3.19 . . 2 . . . . . . . . 4363 1 116 . 1 1 23 23 VAL H H 1 7.54 . . 1 . . . . . . . . 4363 1 117 . 1 1 23 23 VAL HA H 1 3.71 . . 1 . . . . . . . . 4363 1 118 . 1 1 23 23 VAL HB H 1 2.46 . . 1 . . . . . . . . 4363 1 119 . 1 1 23 23 VAL HG11 H 1 0.99 . . 2 . . . . . . . . 4363 1 120 . 1 1 23 23 VAL HG12 H 1 0.99 . . 2 . . . . . . . . 4363 1 121 . 1 1 23 23 VAL HG13 H 1 0.99 . . 2 . . . . . . . . 4363 1 122 . 1 1 23 23 VAL HG21 H 1 0.92 . . 2 . . . . . . . . 4363 1 123 . 1 1 23 23 VAL HG22 H 1 0.92 . . 2 . . . . . . . . 4363 1 124 . 1 1 23 23 VAL HG23 H 1 0.92 . . 2 . . . . . . . . 4363 1 125 . 1 1 24 24 THR H H 1 7.73 . . 1 . . . . . . . . 4363 1 126 . 1 1 24 24 THR HA H 1 4.10 . . 1 . . . . . . . . 4363 1 127 . 1 1 24 24 THR HB H 1 4.37 . . 1 . . . . . . . . 4363 1 128 . 1 1 24 24 THR HG21 H 1 1.26 . . 1 . . . . . . . . 4363 1 129 . 1 1 24 24 THR HG22 H 1 1.26 . . 1 . . . . . . . . 4363 1 130 . 1 1 24 24 THR HG23 H 1 1.26 . . 1 . . . . . . . . 4363 1 131 . 1 1 25 25 GLY H H 1 8.29 . . 1 . . . . . . . . 4363 1 132 . 1 1 25 25 GLY HA2 H 1 4.13 . . 2 . . . . . . . . 4363 1 133 . 1 1 25 25 GLY HA3 H 1 3.22 . . 2 . . . . . . . . 4363 1 134 . 1 1 26 26 GLU H H 1 8.54 . . 1 . . . . . . . . 4363 1 135 . 1 1 26 26 GLU HA H 1 4.00 . . 1 . . . . . . . . 4363 1 136 . 1 1 26 26 GLU HB2 H 1 1.89 . . 2 . . . . . . . . 4363 1 137 . 1 1 26 26 GLU HB3 H 1 2.03 . . 2 . . . . . . . . 4363 1 138 . 1 1 26 26 GLU HG2 H 1 2.21 . . 1 . . . . . . . . 4363 1 139 . 1 1 26 26 GLU HG3 H 1 2.21 . . 1 . . . . . . . . 4363 1 140 . 1 1 27 27 CYS H H 1 7.45 . . 1 . . . . . . . . 4363 1 141 . 1 1 27 27 CYS HA H 1 4.57 . . 1 . . . . . . . . 4363 1 142 . 1 1 27 27 CYS HB2 H 1 3.61 . . 2 . . . . . . . . 4363 1 143 . 1 1 27 27 CYS HB3 H 1 3.06 . . 2 . . . . . . . . 4363 1 144 . 1 1 28 28 CYS H H 1 7.49 . . 1 . . . . . . . . 4363 1 145 . 1 1 28 28 CYS HA H 1 4.59 . . 1 . . . . . . . . 4363 1 146 . 1 1 28 28 CYS HB2 H 1 3.32 . . 2 . . . . . . . . 4363 1 147 . 1 1 28 28 CYS HB3 H 1 2.93 . . 2 . . . . . . . . 4363 1 148 . 1 1 29 29 LYS H H 1 7.58 . . 1 . . . . . . . . 4363 1 149 . 1 1 29 29 LYS HA H 1 4.18 . . 1 . . . . . . . . 4363 1 150 . 1 1 29 29 LYS HB2 H 1 1.82 . . 2 . . . . . . . . 4363 1 151 . 1 1 29 29 LYS HB3 H 1 1.72 . . 2 . . . . . . . . 4363 1 152 . 1 1 29 29 LYS HG2 H 1 1.38 . . 2 . . . . . . . . 4363 1 153 . 1 1 29 29 LYS HG3 H 1 1.34 . . 2 . . . . . . . . 4363 1 154 . 1 1 30 30 ASP H H 1 8.75 . . 1 . . . . . . . . 4363 1 155 . 1 1 30 30 ASP HA H 1 4.69 . . 1 . . . . . . . . 4363 1 156 . 1 1 30 30 ASP HB2 H 1 2.85 . . 2 . . . . . . . . 4363 1 157 . 1 1 30 30 ASP HB3 H 1 2.59 . . 2 . . . . . . . . 4363 1 158 . 1 1 31 31 GLY H H 1 8.11 . . 1 . . . . . . . . 4363 1 159 . 1 1 31 31 GLY HA2 H 1 4.19 . . 2 . . . . . . . . 4363 1 160 . 1 1 31 31 GLY HA3 H 1 3.74 . . 2 . . . . . . . . 4363 1 161 . 1 1 32 32 THR H H 1 7.70 . . 1 . . . . . . . . 4363 1 162 . 1 1 32 32 THR HA H 1 4.70 . . 1 . . . . . . . . 4363 1 163 . 1 1 32 32 THR HB H 1 4.11 . . 1 . . . . . . . . 4363 1 164 . 1 1 32 32 THR HG21 H 1 1.04 . . 1 . . . . . . . . 4363 1 165 . 1 1 32 32 THR HG22 H 1 1.04 . . 1 . . . . . . . . 4363 1 166 . 1 1 32 32 THR HG23 H 1 1.04 . . 1 . . . . . . . . 4363 1 167 . 1 1 33 33 CYS H H 1 8.51 . . 1 . . . . . . . . 4363 1 168 . 1 1 33 33 CYS HA H 1 4.54 . . 1 . . . . . . . . 4363 1 169 . 1 1 33 33 CYS HB2 H 1 3.40 . . 2 . . . . . . . . 4363 1 170 . 1 1 33 33 CYS HB3 H 1 2.75 . . 2 . . . . . . . . 4363 1 171 . 1 1 34 34 CYS H H 1 8.64 . . 1 . . . . . . . . 4363 1 172 . 1 1 34 34 CYS HA H 1 4.40 . . 1 . . . . . . . . 4363 1 173 . 1 1 34 34 CYS HB2 H 1 3.31 . . 1 . . . . . . . . 4363 1 174 . 1 1 34 34 CYS HB3 H 1 3.31 . . 1 . . . . . . . . 4363 1 175 . 1 1 35 35 GLY H H 1 8.55 . . 1 . . . . . . . . 4363 1 176 . 1 1 35 35 GLY HA2 H 1 3.86 . . 1 . . . . . . . . 4363 1 177 . 1 1 35 35 GLY HA3 H 1 3.86 . . 1 . . . . . . . . 4363 1 178 . 1 1 36 36 ILE H H 1 7.78 . . 1 . . . . . . . . 4363 1 179 . 1 1 36 36 ILE HA H 1 4.25 . . 1 . . . . . . . . 4363 1 180 . 1 1 36 36 ILE HB H 1 1.81 . . 1 . . . . . . . . 4363 1 181 . 1 1 36 36 ILE HG21 H 1 0.81 . . 1 . . . . . . . . 4363 1 182 . 1 1 36 36 ILE HG22 H 1 0.81 . . 1 . . . . . . . . 4363 1 183 . 1 1 36 36 ILE HG23 H 1 0.81 . . 1 . . . . . . . . 4363 1 184 . 1 1 36 36 ILE HG12 H 1 1.35 . . 2 . . . . . . . . 4363 1 185 . 1 1 36 36 ILE HG13 H 1 1.13 . . 2 . . . . . . . . 4363 1 186 . 1 1 36 36 ILE HD11 H 1 0.76 . . 1 . . . . . . . . 4363 1 187 . 1 1 36 36 ILE HD12 H 1 0.76 . . 1 . . . . . . . . 4363 1 188 . 1 1 36 36 ILE HD13 H 1 0.76 . . 1 . . . . . . . . 4363 1 189 . 1 1 37 37 CYS H H 1 8.48 . . 1 . . . . . . . . 4363 1 190 . 1 1 37 37 CYS HA H 1 4.28 . . 1 . . . . . . . . 4363 1 191 . 1 1 37 37 CYS HB2 H 1 3.04 . . 1 . . . . . . . . 4363 1 192 . 1 1 37 37 CYS HB3 H 1 2.68 . . 1 . . . . . . . . 4363 1 193 . 1 1 38 38 THR H H 1 8.57 . . 1 . . . . . . . . 4363 1 194 . 1 1 38 38 THR HA H 1 4.54 . . 1 . . . . . . . . 4363 1 195 . 1 1 38 38 THR HB H 1 4.38 . . 1 . . . . . . . . 4363 1 196 . 1 1 38 38 THR HG21 H 1 1.15 . . 1 . . . . . . . . 4363 1 197 . 1 1 38 38 THR HG22 H 1 1.15 . . 1 . . . . . . . . 4363 1 198 . 1 1 38 38 THR HG23 H 1 1.15 . . 1 . . . . . . . . 4363 1 199 . 1 1 39 39 ASN H H 1 9.54 . . 1 . . . . . . . . 4363 1 200 . 1 1 39 39 ASN HA H 1 4.53 . . 1 . . . . . . . . 4363 1 201 . 1 1 39 39 ASN HB2 H 1 2.82 . . 1 . . . . . . . . 4363 1 202 . 1 1 39 39 ASN HB3 H 1 3.53 . . 1 . . . . . . . . 4363 1 203 . 1 1 39 39 ASN HD21 H 1 7.80 . . 2 . . . . . . . . 4363 1 204 . 1 1 39 39 ASN HD22 H 1 7.03 . . 2 . . . . . . . . 4363 1 205 . 1 1 40 40 ALA H H 1 9.21 . . 1 . . . . . . . . 4363 1 206 . 1 1 40 40 ALA HA H 1 4.09 . . 1 . . . . . . . . 4363 1 207 . 1 1 40 40 ALA HB1 H 1 1.43 . . 1 . . . . . . . . 4363 1 208 . 1 1 40 40 ALA HB2 H 1 1.43 . . 1 . . . . . . . . 4363 1 209 . 1 1 40 40 ALA HB3 H 1 1.43 . . 1 . . . . . . . . 4363 1 210 . 1 1 41 41 ALA H H 1 8.03 . . 1 . . . . . . . . 4363 1 211 . 1 1 41 41 ALA HA H 1 4.03 . . 1 . . . . . . . . 4363 1 212 . 1 1 41 41 ALA HB1 H 1 1.00 . . 1 . . . . . . . . 4363 1 213 . 1 1 41 41 ALA HB2 H 1 1.00 . . 1 . . . . . . . . 4363 1 214 . 1 1 41 41 ALA HB3 H 1 1.00 . . 1 . . . . . . . . 4363 1 215 . 1 1 42 42 CYS H H 1 7.22 . . 1 . . . . . . . . 4363 1 216 . 1 1 42 42 CYS HA H 1 4.91 . . 1 . . . . . . . . 4363 1 217 . 1 1 42 42 CYS HB2 H 1 2.85 . . 2 . . . . . . . . 4363 1 218 . 1 1 42 42 CYS HB3 H 1 3.98 . . 2 . . . . . . . . 4363 1 219 . 1 1 43 43 LYS H H 1 8.53 . . 1 . . . . . . . . 4363 1 220 . 1 1 43 43 LYS HA H 1 4.54 . . 1 . . . . . . . . 4363 1 221 . 1 1 43 43 LYS HB2 H 1 1.83 . . 1 . . . . . . . . 4363 1 222 . 1 1 43 43 LYS HB3 H 1 1.83 . . 1 . . . . . . . . 4363 1 223 . 1 1 43 43 LYS HG2 H 1 1.30 . . 1 . . . . . . . . 4363 1 224 . 1 1 43 43 LYS HG3 H 1 1.30 . . 1 . . . . . . . . 4363 1 225 . 1 1 43 43 LYS HD2 H 1 1.66 . . 1 . . . . . . . . 4363 1 226 . 1 1 43 43 LYS HD3 H 1 1.66 . . 1 . . . . . . . . 4363 1 227 . 1 1 43 43 LYS HE2 H 1 2.95 . . 1 . . . . . . . . 4363 1 228 . 1 1 43 43 LYS HE3 H 1 2.95 . . 1 . . . . . . . . 4363 1 229 . 1 1 44 44 CYS H H 1 8.10 . . 1 . . . . . . . . 4363 1 230 . 1 1 44 44 CYS HA H 1 4.24 . . 1 . . . . . . . . 4363 1 231 . 1 1 44 44 CYS HB2 H 1 2.86 . . 1 . . . . . . . . 4363 1 232 . 1 1 44 44 CYS HB3 H 1 3.07 . . 1 . . . . . . . . 4363 1 233 . 1 1 45 45 ALA H H 1 8.57 . . 1 . . . . . . . . 4363 1 234 . 1 1 45 45 ALA HA H 1 4.45 . . 1 . . . . . . . . 4363 1 235 . 1 1 45 45 ALA HB1 H 1 1.38 . . 1 . . . . . . . . 4363 1 236 . 1 1 45 45 ALA HB2 H 1 1.38 . . 1 . . . . . . . . 4363 1 237 . 1 1 45 45 ALA HB3 H 1 1.38 . . 1 . . . . . . . . 4363 1 238 . 1 1 46 46 ASN H H 1 8.53 . . 1 . . . . . . . . 4363 1 239 . 1 1 46 46 ASN HA H 1 4.36 . . 1 . . . . . . . . 4363 1 240 . 1 1 46 46 ASN HB2 H 1 2.69 . . 1 . . . . . . . . 4363 1 241 . 1 1 46 46 ASN HB3 H 1 2.69 . . 1 . . . . . . . . 4363 1 242 . 1 1 46 46 ASN HD21 H 1 6.99 . . 2 . . . . . . . . 4363 1 243 . 1 1 46 46 ASN HD22 H 1 7.69 . . 2 . . . . . . . . 4363 1 244 . 1 1 47 47 GLY H H 1 8.93 . . 1 . . . . . . . . 4363 1 245 . 1 1 47 47 GLY HA2 H 1 4.10 . . 2 . . . . . . . . 4363 1 246 . 1 1 47 47 GLY HA3 H 1 3.67 . . 2 . . . . . . . . 4363 1 247 . 1 1 48 48 CYS H H 1 7.50 . . 1 . . . . . . . . 4363 1 248 . 1 1 48 48 CYS HA H 1 4.07 . . 1 . . . . . . . . 4363 1 249 . 1 1 48 48 CYS HB2 H 1 3.33 . . 2 . . . . . . . . 4363 1 250 . 1 1 48 48 CYS HB3 H 1 3.04 . . 2 . . . . . . . . 4363 1 251 . 1 1 49 49 LYS H H 1 8.71 . . 1 . . . . . . . . 4363 1 252 . 1 1 49 49 LYS HA H 1 4.53 . . 1 . . . . . . . . 4363 1 253 . 1 1 49 49 LYS HB2 H 1 2.08 . . 1 . . . . . . . . 4363 1 254 . 1 1 49 49 LYS HB3 H 1 1.79 . . 1 . . . . . . . . 4363 1 255 . 1 1 49 49 LYS HG2 H 1 1.51 . . 1 . . . . . . . . 4363 1 256 . 1 1 49 49 LYS HG3 H 1 1.51 . . 1 . . . . . . . . 4363 1 257 . 1 1 49 49 LYS HD2 H 1 1.67 . . 1 . . . . . . . . 4363 1 258 . 1 1 49 49 LYS HD3 H 1 1.67 . . 1 . . . . . . . . 4363 1 259 . 1 1 49 49 LYS HE2 H 1 3.02 . . 1 . . . . . . . . 4363 1 260 . 1 1 49 49 LYS HE3 H 1 3.02 . . 1 . . . . . . . . 4363 1 261 . 1 1 50 50 CYS H H 1 8.52 . . 1 . . . . . . . . 4363 1 262 . 1 1 50 50 CYS HA H 1 4.40 . . 1 . . . . . . . . 4363 1 263 . 1 1 50 50 CYS HB2 H 1 3.10 . . 1 . . . . . . . . 4363 1 264 . 1 1 50 50 CYS HB3 H 1 3.39 . . 1 . . . . . . . . 4363 1 265 . 1 1 51 51 GLY H H 1 8.26 . . 1 . . . . . . . . 4363 1 266 . 1 1 51 51 GLY HA2 H 1 3.80 . . 2 . . . . . . . . 4363 1 267 . 1 1 51 51 GLY HA3 H 1 3.72 . . 2 . . . . . . . . 4363 1 268 . 1 1 52 52 SER H H 1 7.94 . . 1 . . . . . . . . 4363 1 269 . 1 1 52 52 SER HA H 1 4.34 . . 1 . . . . . . . . 4363 1 270 . 1 1 52 52 SER HB2 H 1 3.92 . . 1 . . . . . . . . 4363 1 271 . 1 1 52 52 SER HB3 H 1 3.92 . . 1 . . . . . . . . 4363 1 272 . 1 1 53 53 GLY H H 1 8.30 . . 1 . . . . . . . . 4363 1 273 . 1 1 53 53 GLY HA2 H 1 3.87 . . 2 . . . . . . . . 4363 1 274 . 1 1 53 53 GLY HA3 H 1 3.77 . . 2 . . . . . . . . 4363 1 275 . 1 1 54 54 CYS H H 1 7.95 . . 1 . . . . . . . . 4363 1 276 . 1 1 54 54 CYS HA H 1 4.20 . . 1 . . . . . . . . 4363 1 277 . 1 1 54 54 CYS HB2 H 1 3.09 . . 2 . . . . . . . . 4363 1 278 . 1 1 54 54 CYS HB3 H 1 2.89 . . 2 . . . . . . . . 4363 1 279 . 1 1 55 55 SER H H 1 8.92 . . 1 . . . . . . . . 4363 1 280 . 1 1 55 55 SER HA H 1 4.68 . . 1 . . . . . . . . 4363 1 281 . 1 1 55 55 SER HB2 H 1 3.77 . . 2 . . . . . . . . 4363 1 282 . 1 1 55 55 SER HB3 H 1 4.05 . . 2 . . . . . . . . 4363 1 283 . 1 1 56 56 CYS H H 1 8.31 . . 1 . . . . . . . . 4363 1 284 . 1 1 56 56 CYS HA H 1 4.19 . . 1 . . . . . . . . 4363 1 285 . 1 1 56 56 CYS HB2 H 1 2.68 . . 1 . . . . . . . . 4363 1 286 . 1 1 56 56 CYS HB3 H 1 2.68 . . 1 . . . . . . . . 4363 1 287 . 1 1 57 57 THR H H 1 7.30 . . 1 . . . . . . . . 4363 1 288 . 1 1 57 57 THR HA H 1 4.60 . . 1 . . . . . . . . 4363 1 289 . 1 1 57 57 THR HB H 1 4.29 . . 1 . . . . . . . . 4363 1 290 . 1 1 57 57 THR HG21 H 1 1.15 . . 1 . . . . . . . . 4363 1 291 . 1 1 57 57 THR HG22 H 1 1.15 . . 1 . . . . . . . . 4363 1 292 . 1 1 57 57 THR HG23 H 1 1.15 . . 1 . . . . . . . . 4363 1 293 . 1 1 57 57 THR HG1 H 1 5.82 . . 1 . . . . . . . . 4363 1 294 . 1 1 58 58 GLU H H 1 8.71 . . 1 . . . . . . . . 4363 1 295 . 1 1 58 58 GLU HA H 1 3.90 . . 1 . . . . . . . . 4363 1 296 . 1 1 58 58 GLU HB2 H 1 1.88 . . 1 . . . . . . . . 4363 1 297 . 1 1 58 58 GLU HB3 H 1 1.97 . . 1 . . . . . . . . 4363 1 298 . 1 1 58 58 GLU HG2 H 1 2.17 . . 1 . . . . . . . . 4363 1 299 . 1 1 58 58 GLU HG3 H 1 2.17 . . 1 . . . . . . . . 4363 1 300 . 1 1 59 59 GLY H H 1 9.09 . . 1 . . . . . . . . 4363 1 301 . 1 1 59 59 GLY HA2 H 1 4.12 . . 2 . . . . . . . . 4363 1 302 . 1 1 59 59 GLY HA3 H 1 3.69 . . 2 . . . . . . . . 4363 1 303 . 1 1 60 60 ASN H H 1 8.69 . . 1 . . . . . . . . 4363 1 304 . 1 1 60 60 ASN HA H 1 4.87 . . 1 . . . . . . . . 4363 1 305 . 1 1 60 60 ASN HB2 H 1 2.68 . . 2 . . . . . . . . 4363 1 306 . 1 1 60 60 ASN HB3 H 1 2.40 . . 2 . . . . . . . . 4363 1 307 . 1 1 60 60 ASN HD21 H 1 6.78 . . 2 . . . . . . . . 4363 1 308 . 1 1 60 60 ASN HD22 H 1 7.10 . . 2 . . . . . . . . 4363 1 309 . 1 1 61 61 CYS H H 1 8.52 . . 1 . . . . . . . . 4363 1 310 . 1 1 61 61 CYS HA H 1 4.99 . . 1 . . . . . . . . 4363 1 311 . 1 1 61 61 CYS HB2 H 1 3.06 . . 1 . . . . . . . . 4363 1 312 . 1 1 61 61 CYS HB3 H 1 2.95 . . 1 . . . . . . . . 4363 1 313 . 1 1 62 62 ALA H H 1 9.42 . . 1 . . . . . . . . 4363 1 314 . 1 1 62 62 ALA HA H 1 4.60 . . 1 . . . . . . . . 4363 1 315 . 1 1 62 62 ALA HB1 H 1 1.40 . . 1 . . . . . . . . 4363 1 316 . 1 1 62 62 ALA HB2 H 1 1.40 . . 1 . . . . . . . . 4363 1 317 . 1 1 62 62 ALA HB3 H 1 1.40 . . 1 . . . . . . . . 4363 1 318 . 1 1 63 63 CYS H H 1 8.85 . . 1 . . . . . . . . 4363 1 319 . 1 1 63 63 CYS HA H 1 3.90 . . 1 . . . . . . . . 4363 1 320 . 1 1 63 63 CYS HB2 H 1 3.25 . . 1 . . . . . . . . 4363 1 321 . 1 1 63 63 CYS HB3 H 1 2.94 . . 1 . . . . . . . . 4363 1 stop_ save_ save_CDII-1_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CDII-1_shift _Assigned_chem_shift_list.Entry_ID 4363 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 $sample_1 . 4363 2 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 . 2 2 1 1 CD CD Cd 113 691 . . 1 . . . . . . . . 4363 2 stop_ save_ save_CDII-2_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CDII-2_shift _Assigned_chem_shift_list.Entry_ID 4363 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 $sample_1 . 4363 3 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 . 3 2 1 1 CD CD Cd 113 672 . . 1 . . . . . . . . 4363 3 stop_ save_ save_CDII-3_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CDII-3_shift _Assigned_chem_shift_list.Entry_ID 4363 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 $sample_1 . 4363 4 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 . 4 2 1 1 CD CD Cd 113 662 . . 1 . . . . . . . . 4363 4 stop_ save_ save_CDII-4_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CDII-4_shift _Assigned_chem_shift_list.Entry_ID 4363 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 $sample_1 . 4363 5 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 . 5 2 1 1 CD CD Cd 113 643 . . 1 . . . . . . . . 4363 5 stop_ save_ save_CDII-5_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CDII-5_shift _Assigned_chem_shift_list.Entry_ID 4363 _Assigned_chem_shift_list.ID 6 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 $sample_1 . 4363 6 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 . 6 2 1 1 CD CD Cd 113 634 . . 1 . . . . . . . . 4363 6 stop_ save_ save_CDII-6_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CDII-6_shift _Assigned_chem_shift_list.Entry_ID 4363 _Assigned_chem_shift_list.ID 7 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 $sample_1 . 4363 7 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 . 7 2 1 1 CD CD Cd 113 632 . . 1 . . . . . . . . 4363 7 stop_ save_ save_CDII-7_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CDII-7_shift _Assigned_chem_shift_list.Entry_ID 4363 _Assigned_chem_shift_list.ID 8 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 $sample_1 . 4363 8 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 . 8 2 1 1 CD CD Cd 113 605 . . 1 . . . . . . . . 4363 8 stop_ save_