data_5066 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5066 _Entry.Title ; 1H and 15N Chemical Shift Assignments for the Alpha-domain of Mouse Metallothionein-3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-07-01 _Entry.Accession_date 2001-07-02 _Entry.Last_release_date 2001-10-17 _Entry.Original_release_date 2001-10-17 _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 Gulin Oz . . . 5066 2 Klaus Zangger . . . 5066 3 Ian Armitage . M. . 5066 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5066 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 205 5066 '15N chemical shifts' 35 5066 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 . . 2001-10-17 2001-07-01 original author . 5066 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5066 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11560491 _Citation.Full_citation . _Citation.Title ; Three-dimensional Structure and Dynamics of a Brain Specific Growth Inhibitory Factor: Metallothionein-3 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 40 _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 11433 _Citation.Page_last 11441 _Citation.Year 2001 _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 Gulin Oz . . . 5066 1 2 Klaus Zangger . . . 5066 1 3 Ian Armitage . M. . 5066 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 5066 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 5066 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8589602 _Citation.Full_citation ; Wishart DS, Bigam CG, Yao J, Abildgaard F, Dyson HJ, Oldfield E, Markley JL, Sykes BD. 1H, 13C and 15N chemical shift referencing in biomolecular NMR. J Biomol NMR. 1995 Sep;6(2):135-40. ; _Citation.Title '1H, 13C and 15N chemical shift referencing in biomolecular NMR.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 6 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _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 135 _Citation.Page_last 140 _Citation.Year 1995 _Citation.Details ; A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here. ; 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 'D. S.' Wishart D. S. . 5066 2 2 'C. G.' Bigam C. G. . 5066 2 3 J. Yao J. . . 5066 2 4 F. Abildgaard F. . . 5066 2 5 'H. J.' Dyson H. J. . 5066 2 6 E. Oldfield E. . . 5066 2 7 'J. L.' Markley J. L. . 5066 2 8 'B. D.' Sykes B. D. . 5066 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_MT-3 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_MT-3 _Assembly.Entry_ID 5066 _Assembly.ID 1 _Assembly.Name metallothionein-3 _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 other 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 5066 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-3 1 $MT-3 . . . native . . . . . 5066 1 2 'Cadmium (II) ion, I' 2 $CD . . . native . . . . . 5066 1 3 'Cadmium (II) ion, II' 2 $CD . . . native . . . . . 5066 1 4 'Cadmium (II) ion, III' 2 $CD . . . native . . . . . 5066 1 5 'Cadmium (II) ion, IV' 2 $CD . . . native . . . . . 5066 1 6 'Cadmium (II) ion, V' 2 $CD . . . native . . . . . 5066 1 7 'Cadmium (II) ion, VI' 2 $CD . . . native . . . . . 5066 1 8 'Cadmium (II) ion, VII' 2 $CD . . . native . . . . . 5066 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 'metal coordinate' single . 1 . 1 CYS 51 51 SG . 2 . 2 CD 1 1 CD . . . . . . . . . . 5066 1 2 'metal coordinate' single . 1 . 1 CYS 64 64 SG . 2 . 2 CD 1 1 CD . . . . . . . . . . 5066 1 3 'metal coordinate' single . 1 . 1 CYS 66 66 SG . 2 . 2 CD 1 1 CD . . . . . . . . . . 5066 1 4 'metal coordinate' single . 1 . 1 CYS 67 67 SG . 2 . 2 CD 1 1 CD . . . . . . . . . . 5066 1 5 'metal coordinate' single . 1 . 1 CYS 34 34 SG . 6 . 2 CD 1 1 CD . . . . . . . . . . 5066 1 6 'metal coordinate' single . 1 . 1 CYS 35 35 SG . 6 . 2 CD 1 1 CD . . . . . . . . . . 5066 1 7 'metal coordinate' single . 1 . 1 CYS 45 45 SG . 6 . 2 CD 1 1 CD . . . . . . . . . . 5066 1 8 'metal coordinate' single . 1 . 1 CYS 49 49 SG . 6 . 2 CD 1 1 CD . . . . . . . . . . 5066 1 9 'metal coordinate' single . 1 . 1 CYS 38 38 SG . 7 . 2 CD 1 1 CD . . . . . . . . . . 5066 1 10 'metal coordinate' single . 1 . 1 CYS 42 42 SG . 7 . 2 CD 1 1 CD . . . . . . . . . . 5066 1 11 'metal coordinate' single . 1 . 1 CYS 45 45 SG . 7 . 2 CD 1 1 CD . . . . . . . . . . 5066 1 12 'metal coordinate' single . 1 . 1 CYS 67 67 SG . 7 . 2 CD 1 1 CD . . . . . . . . . . 5066 1 13 'metal coordinate' single . 1 . 1 CYS 35 35 SG . 8 . 2 CD 1 1 CD . . . . . . . . . . 5066 1 14 'metal coordinate' single . 1 . 1 CYS 37 37 SG . 8 . 2 CD 1 1 CD . . . . . . . . . . 5066 1 15 'metal coordinate' single . 1 . 1 CYS 38 38 SG . 8 . 2 CD 1 1 CD . . . . . . . . . . 5066 1 16 'metal coordinate' single . 1 . 1 CYS 51 51 SG . 8 . 2 CD 1 1 CD . . . . . . . . . . 5066 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 1JI9 . . . . . . 5066 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID metallothionein-3 system 5066 1 MT-3 abbreviation 5066 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Inhibits survival and neurite formation of cortical neurons in vitro' 5066 1 'Binds heavy metals, found bound to zinc and copper ions as isolated from brain' 5066 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MT-3 _Entity.Sf_category entity _Entity.Sf_framecode MT-3 _Entity.Entry_ID 5066 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Metallothionein-3 _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 ; MDPETCPCPTGGSCTCSDKC KCKGCKCTNCKKSCCSCCPA GCEKCAKDCVCKGEEGAKAE AEKCSCCQ ; _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 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7009 _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 . . SWISS-PROT P28184 . 'Metallothionein-3 (MT-3) (Metallothionein-III) (MT-III) (Growth inhibitory factor) (GIF)' . . . . . 100.00 68 100.00 100.00 1.34e-25 . . . . 5066 1 . . REF NP_038631 . 'metallothionein 3 [Mus musculus]' . . . . . 100.00 68 100.00 100.00 1.34e-25 . . . . 5066 1 . . PRF 2102357B . 'neuron growth inhibitory factor' . . . . . 100.00 68 100.00 100.00 1.34e-25 . . . . 5066 1 . . PIR I67866 . 'growth inhibitory factor - mouse' . . . . . 100.00 68 100.00 100.00 1.34e-25 . . . . 5066 1 . . GenBank AAH59725 . 'Mt3 protein [Mus musculus]' . . . . . 100.00 68 100.00 100.00 1.34e-25 . . . . 5066 1 . . GenBank AAB31397 . 'growth inhibitory factor; GIF [Mus sp.]' . . . . . 100.00 68 100.00 100.00 1.34e-25 . . . . 5066 1 . . GenBank AAA39529 . metallothionein-III . . . . . 100.00 68 100.00 100.00 1.34e-25 . . . . 5066 1 . . DBJ BAE24282 . 'unnamed protein product [Mus musculus]' . . . . . 100.00 68 100.00 100.00 1.34e-25 . . . . 5066 1 . . PDB 1JI9 . 'Solution Structure Of The Alpha-Domain Of Mouse Metallothionein-3' . . . . . 54.41 37 100.00 100.00 3.11e-09 . . . . 5066 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Metallothionein-3 common 5066 1 MT-3 abbreviation 5066 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 . MET . 5066 1 2 . ASP . 5066 1 3 . PRO . 5066 1 4 . GLU . 5066 1 5 . THR . 5066 1 6 . CYS . 5066 1 7 . PRO . 5066 1 8 . CYS . 5066 1 9 . PRO . 5066 1 10 . THR . 5066 1 11 . GLY . 5066 1 12 . GLY . 5066 1 13 . SER . 5066 1 14 . CYS . 5066 1 15 . THR . 5066 1 16 . CYS . 5066 1 17 . SER . 5066 1 18 . ASP . 5066 1 19 . LYS . 5066 1 20 . CYS . 5066 1 21 . LYS . 5066 1 22 . CYS . 5066 1 23 . LYS . 5066 1 24 . GLY . 5066 1 25 . CYS . 5066 1 26 . LYS . 5066 1 27 . CYS . 5066 1 28 . THR . 5066 1 29 . ASN . 5066 1 30 . CYS . 5066 1 31 . LYS . 5066 1 32 . LYS . 5066 1 33 . SER . 5066 1 34 . CYS . 5066 1 35 . CYS . 5066 1 36 . SER . 5066 1 37 . CYS . 5066 1 38 . CYS . 5066 1 39 . PRO . 5066 1 40 . ALA . 5066 1 41 . GLY . 5066 1 42 . CYS . 5066 1 43 . GLU . 5066 1 44 . LYS . 5066 1 45 . CYS . 5066 1 46 . ALA . 5066 1 47 . LYS . 5066 1 48 . ASP . 5066 1 49 . CYS . 5066 1 50 . VAL . 5066 1 51 . CYS . 5066 1 52 . LYS . 5066 1 53 . GLY . 5066 1 54 . GLU . 5066 1 55 . GLU . 5066 1 56 . GLY . 5066 1 57 . ALA . 5066 1 58 . LYS . 5066 1 59 . ALA . 5066 1 60 . GLU . 5066 1 61 . ALA . 5066 1 62 . GLU . 5066 1 63 . LYS . 5066 1 64 . CYS . 5066 1 65 . SER . 5066 1 66 . CYS . 5066 1 67 . CYS . 5066 1 68 . GLN . 5066 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 . MET 1 1 5066 1 . ASP 2 2 5066 1 . PRO 3 3 5066 1 . GLU 4 4 5066 1 . THR 5 5 5066 1 . CYS 6 6 5066 1 . PRO 7 7 5066 1 . CYS 8 8 5066 1 . PRO 9 9 5066 1 . THR 10 10 5066 1 . GLY 11 11 5066 1 . GLY 12 12 5066 1 . SER 13 13 5066 1 . CYS 14 14 5066 1 . THR 15 15 5066 1 . CYS 16 16 5066 1 . SER 17 17 5066 1 . ASP 18 18 5066 1 . LYS 19 19 5066 1 . CYS 20 20 5066 1 . LYS 21 21 5066 1 . CYS 22 22 5066 1 . LYS 23 23 5066 1 . GLY 24 24 5066 1 . CYS 25 25 5066 1 . LYS 26 26 5066 1 . CYS 27 27 5066 1 . THR 28 28 5066 1 . ASN 29 29 5066 1 . CYS 30 30 5066 1 . LYS 31 31 5066 1 . LYS 32 32 5066 1 . SER 33 33 5066 1 . CYS 34 34 5066 1 . CYS 35 35 5066 1 . SER 36 36 5066 1 . CYS 37 37 5066 1 . CYS 38 38 5066 1 . PRO 39 39 5066 1 . ALA 40 40 5066 1 . GLY 41 41 5066 1 . CYS 42 42 5066 1 . GLU 43 43 5066 1 . LYS 44 44 5066 1 . CYS 45 45 5066 1 . ALA 46 46 5066 1 . LYS 47 47 5066 1 . ASP 48 48 5066 1 . CYS 49 49 5066 1 . VAL 50 50 5066 1 . CYS 51 51 5066 1 . LYS 52 52 5066 1 . GLY 53 53 5066 1 . GLU 54 54 5066 1 . GLU 55 55 5066 1 . GLY 56 56 5066 1 . ALA 57 57 5066 1 . LYS 58 58 5066 1 . ALA 59 59 5066 1 . GLU 60 60 5066 1 . ALA 61 61 5066 1 . GLU 62 62 5066 1 . LYS 63 63 5066 1 . CYS 64 64 5066 1 . SER 65 65 5066 1 . CYS 66 66 5066 1 . CYS 67 67 5066 1 . GLN 68 68 5066 1 stop_ save_ save_CD _Entity.Sf_category entity _Entity.Sf_framecode CD _Entity.Entry_ID 5066 _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 . 5066 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 5066 _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 $MT-3 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 5066 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 5066 _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 $MT-3 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BLR(DE3) . . . . . . . . . . . . plasmid . . pET3d . . . . . . 5066 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 5066 _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 Wed Jul 20 15:41:43 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+2] SMILES ACDLabs 10.04 5066 CD [Cd++] SMILES_CANONICAL CACTVS 3.341 5066 CD [Cd++] SMILES CACTVS 3.341 5066 CD [Cd+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5066 CD [Cd+2] SMILES 'OpenEye OEToolkits' 1.5.0 5066 CD InChI=1S/Cd/q+2 InChI InChI 1.03 5066 CD WLZRMCYVCSSEQC-UHFFFAOYSA-N InChIKey InChI 1.03 5066 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 5066 CD 'cadmium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5066 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 . 5066 CD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5066 _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-3 [U-15N] . . 1 $MT-3 . . . 1 3 mM . . . . 5066 1 2 Tris-HCl '[U-98% 2H]' . . . . . . 20 . . mM . . . . 5066 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5066 _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 6.5 0.1 n/a 5066 1 temperature 283 0.1 K 5066 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 5066 _Software.ID 1 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak assignments' 5066 1 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 5066 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5066 _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 UnityPlus . 800 . . . 5066 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 5066 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5066 1 2 '2D 1H-1H TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5066 1 3 '2D 1H-15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5066 1 4 '3D 1H-1H-15N NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5066 1 5 '3D 1H-1H-15N TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5066 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5066 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-1H NOESY' _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 $NMR_spectrometer _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 $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5066 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H-1H TOCSY' _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 $NMR_spectrometer _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 $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5066 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D 1H-15N HSQC' _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 $NMR_spectrometer _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 $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5066 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D 1H-1H-15N NOESY' _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 $NMR_spectrometer _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 $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5066 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D 1H-1H-15N TOCSY' _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 $NMR_spectrometer _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 $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 5066 _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 H 1 water protons . . . . ppm 4.94 internal direct . internal . . . . temperature 0.18 2 $ref_1 5066 1 N 15 water protons . . . . ppm . external indirect . external . . . . . . 2 $ref_1 5066 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 5066 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 . 5066 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 32 32 LYS H H 1 8.45 0.01 . 1 . . . . . . . . 5066 1 2 . 1 1 32 32 LYS HA H 1 4.39 0.01 . 1 . . . . . . . . 5066 1 3 . 1 1 32 32 LYS HB2 H 1 1.78 0.01 . 2 . . . . . . . . 5066 1 4 . 1 1 32 32 LYS HB3 H 1 1.87 0.01 . 2 . . . . . . . . 5066 1 5 . 1 1 32 32 LYS HG2 H 1 1.46 0.01 . 2 . . . . . . . . 5066 1 6 . 1 1 32 32 LYS HD2 H 1 1.67 0.01 . 2 . . . . . . . . 5066 1 7 . 1 1 32 32 LYS HD3 H 1 1.73 0.01 . 2 . . . . . . . . 5066 1 8 . 1 1 33 33 SER H H 1 8.74 0.01 . 1 . . . . . . . . 5066 1 9 . 1 1 33 33 SER HA H 1 4.58 0.01 . 1 . . . . . . . . 5066 1 10 . 1 1 33 33 SER HB2 H 1 3.87 0.01 . 2 . . . . . . . . 5066 1 11 . 1 1 33 33 SER HB3 H 1 4.00 0.01 . 2 . . . . . . . . 5066 1 12 . 1 1 33 33 SER N N 15 115.77 0.01 . 1 . . . . . . . . 5066 1 13 . 1 1 34 34 CYS H H 1 8.29 0.01 . 1 . . . . . . . . 5066 1 14 . 1 1 34 34 CYS HA H 1 4.49 0.01 . 1 . . . . . . . . 5066 1 15 . 1 1 34 34 CYS HB2 H 1 3.10 0.01 . 2 . . . . . . . . 5066 1 16 . 1 1 34 34 CYS HB3 H 1 3.23 0.01 . 2 . . . . . . . . 5066 1 17 . 1 1 34 34 CYS N N 15 124.48 0.01 . 1 . . . . . . . . 5066 1 18 . 1 1 35 35 CYS H H 1 8.39 0.01 . 1 . . . . . . . . 5066 1 19 . 1 1 35 35 CYS HA H 1 5.06 0.01 . 1 . . . . . . . . 5066 1 20 . 1 1 35 35 CYS HB2 H 1 3.43 0.01 . 2 . . . . . . . . 5066 1 21 . 1 1 35 35 CYS HB3 H 1 3.57 0.01 . 2 . . . . . . . . 5066 1 22 . 1 1 35 35 CYS N N 15 119.19 0.01 . 1 . . . . . . . . 5066 1 23 . 1 1 36 36 SER H H 1 8.95 0.01 . 1 . . . . . . . . 5066 1 24 . 1 1 36 36 SER HA H 1 4.37 0.01 . 1 . . . . . . . . 5066 1 25 . 1 1 36 36 SER HB2 H 1 3.83 0.01 . 2 . . . . . . . . 5066 1 26 . 1 1 36 36 SER HB3 H 1 3.93 0.01 . 2 . . . . . . . . 5066 1 27 . 1 1 36 36 SER N N 15 113.71 0.01 . 1 . . . . . . . . 5066 1 28 . 1 1 37 37 CYS H H 1 8.46 0.01 . 1 . . . . . . . . 5066 1 29 . 1 1 37 37 CYS HA H 1 4.44 0.01 . 1 . . . . . . . . 5066 1 30 . 1 1 37 37 CYS HB2 H 1 2.77 0.01 . 2 . . . . . . . . 5066 1 31 . 1 1 37 37 CYS HB3 H 1 3.15 0.01 . 2 . . . . . . . . 5066 1 32 . 1 1 37 37 CYS N N 15 118.07 0.01 . 1 . . . . . . . . 5066 1 33 . 1 1 38 38 CYS H H 1 7.21 0.01 . 1 . . . . . . . . 5066 1 34 . 1 1 38 38 CYS HA H 1 5.12 0.01 . 1 . . . . . . . . 5066 1 35 . 1 1 38 38 CYS HB2 H 1 2.99 0.01 . 2 . . . . . . . . 5066 1 36 . 1 1 38 38 CYS HB3 H 1 3.03 0.01 . 2 . . . . . . . . 5066 1 37 . 1 1 38 38 CYS N N 15 118.56 0.01 . 1 . . . . . . . . 5066 1 38 . 1 1 39 39 PRO HA H 1 4.64 0.01 . 1 . . . . . . . . 5066 1 39 . 1 1 39 39 PRO HB2 H 1 2.27 0.01 . 2 . . . . . . . . 5066 1 40 . 1 1 39 39 PRO HB3 H 1 2.03 0.01 . 4 . . . . . . . . 5066 1 41 . 1 1 39 39 PRO HG2 H 1 2.03 0.01 . 4 . . . . . . . . 5066 1 42 . 1 1 39 39 PRO HG3 H 1 1.90 0.01 . 2 . . . . . . . . 5066 1 43 . 1 1 39 39 PRO HD2 H 1 3.77 0.01 . 2 . . . . . . . . 5066 1 44 . 1 1 39 39 PRO HD3 H 1 3.81 0.01 . 2 . . . . . . . . 5066 1 45 . 1 1 40 40 ALA H H 1 8.82 0.01 . 1 . . . . . . . . 5066 1 46 . 1 1 40 40 ALA HA H 1 4.17 0.01 . 1 . . . . . . . . 5066 1 47 . 1 1 40 40 ALA HB1 H 1 1.31 0.01 . 1 . . . . . . . . 5066 1 48 . 1 1 40 40 ALA HB2 H 1 1.31 0.01 . 1 . . . . . . . . 5066 1 49 . 1 1 40 40 ALA HB3 H 1 1.31 0.01 . 1 . . . . . . . . 5066 1 50 . 1 1 40 40 ALA N N 15 123.49 0.01 . 1 . . . . . . . . 5066 1 51 . 1 1 41 41 GLY H H 1 8.75 0.01 . 1 . . . . . . . . 5066 1 52 . 1 1 41 41 GLY HA2 H 1 3.74 0.01 . 2 . . . . . . . . 5066 1 53 . 1 1 41 41 GLY HA3 H 1 3.98 0.01 . 2 . . . . . . . . 5066 1 54 . 1 1 41 41 GLY N N 15 110.22 0.01 . 1 . . . . . . . . 5066 1 55 . 1 1 42 42 CYS H H 1 7.12 0.01 . 1 . . . . . . . . 5066 1 56 . 1 1 42 42 CYS HA H 1 4.07 0.01 . 1 . . . . . . . . 5066 1 57 . 1 1 42 42 CYS HB2 H 1 3.11 0.01 . 2 . . . . . . . . 5066 1 58 . 1 1 42 42 CYS HB3 H 1 3.17 0.01 . 2 . . . . . . . . 5066 1 59 . 1 1 42 42 CYS N N 15 121.68 0.01 . 1 . . . . . . . . 5066 1 60 . 1 1 43 43 GLU H H 1 9.45 0.01 . 1 . . . . . . . . 5066 1 61 . 1 1 43 43 GLU HA H 1 4.05 0.01 . 1 . . . . . . . . 5066 1 62 . 1 1 43 43 GLU HB2 H 1 2.11 0.01 . 1 . . . . . . . . 5066 1 63 . 1 1 43 43 GLU HB3 H 1 2.11 0.01 . 1 . . . . . . . . 5066 1 64 . 1 1 43 43 GLU HG2 H 1 2.34 0.01 . 2 . . . . . . . . 5066 1 65 . 1 1 43 43 GLU HG3 H 1 2.43 0.01 . 2 . . . . . . . . 5066 1 66 . 1 1 43 43 GLU N N 15 132.64 0.01 . 1 . . . . . . . . 5066 1 67 . 1 1 44 44 LYS H H 1 8.39 0.01 . 1 . . . . . . . . 5066 1 68 . 1 1 44 44 LYS HA H 1 4.21 0.01 . 1 . . . . . . . . 5066 1 69 . 1 1 44 44 LYS HB2 H 1 2.02 0.01 . 1 . . . . . . . . 5066 1 70 . 1 1 44 44 LYS HB3 H 1 2.02 0.01 . 1 . . . . . . . . 5066 1 71 . 1 1 44 44 LYS HG2 H 1 1.55 0.01 . 2 . . . . . . . . 5066 1 72 . 1 1 44 44 LYS HG3 H 1 1.64 0.01 . 2 . . . . . . . . 5066 1 73 . 1 1 44 44 LYS HD2 H 1 1.77 0.01 . 2 . . . . . . . . 5066 1 74 . 1 1 44 44 LYS HD3 H 1 1.84 0.01 . 2 . . . . . . . . 5066 1 75 . 1 1 44 44 LYS HE2 H 1 3.02 0.01 . 1 . . . . . . . . 5066 1 76 . 1 1 44 44 LYS HE3 H 1 3.02 0.01 . 1 . . . . . . . . 5066 1 77 . 1 1 44 44 LYS N N 15 122.00 0.01 . 1 . . . . . . . . 5066 1 78 . 1 1 45 45 CYS H H 1 7.54 0.01 . 1 . . . . . . . . 5066 1 79 . 1 1 45 45 CYS HA H 1 4.88 0.01 . 1 . . . . . . . . 5066 1 80 . 1 1 45 45 CYS HB2 H 1 2.63 0.01 . 2 . . . . . . . . 5066 1 81 . 1 1 45 45 CYS HB3 H 1 3.71 0.01 . 2 . . . . . . . . 5066 1 82 . 1 1 45 45 CYS N N 15 118.13 0.01 . 1 . . . . . . . . 5066 1 83 . 1 1 46 46 ALA H H 1 7.06 0.01 . 1 . . . . . . . . 5066 1 84 . 1 1 46 46 ALA HA H 1 4.04 0.01 . 1 . . . . . . . . 5066 1 85 . 1 1 46 46 ALA HB1 H 1 1.45 0.01 . 1 . . . . . . . . 5066 1 86 . 1 1 46 46 ALA HB2 H 1 1.45 0.01 . 1 . . . . . . . . 5066 1 87 . 1 1 46 46 ALA HB3 H 1 1.45 0.01 . 1 . . . . . . . . 5066 1 88 . 1 1 46 46 ALA N N 15 120.85 0.01 . 1 . . . . . . . . 5066 1 89 . 1 1 47 47 LYS H H 1 8.31 0.01 . 1 . . . . . . . . 5066 1 90 . 1 1 47 47 LYS HA H 1 4.27 0.01 . 1 . . . . . . . . 5066 1 91 . 1 1 47 47 LYS HB2 H 1 1.75 0.01 . 2 . . . . . . . . 5066 1 92 . 1 1 47 47 LYS HB3 H 1 1.85 0.01 . 2 . . . . . . . . 5066 1 93 . 1 1 47 47 LYS HG2 H 1 1.38 0.01 . 2 . . . . . . . . 5066 1 94 . 1 1 47 47 LYS HG3 H 1 1.46 0.01 . 2 . . . . . . . . 5066 1 95 . 1 1 47 47 LYS HD2 H 1 1.68 0.01 . 1 . . . . . . . . 5066 1 96 . 1 1 47 47 LYS HD3 H 1 1.68 0.01 . 1 . . . . . . . . 5066 1 97 . 1 1 47 47 LYS HE2 H 1 2.99 0.01 . 1 . . . . . . . . 5066 1 98 . 1 1 47 47 LYS HE3 H 1 2.99 0.01 . 1 . . . . . . . . 5066 1 99 . 1 1 47 47 LYS N N 15 117.15 0.01 . 1 . . . . . . . . 5066 1 100 . 1 1 48 48 ASP H H 1 7.61 0.01 . 1 . . . . . . . . 5066 1 101 . 1 1 48 48 ASP HA H 1 4.63 0.01 . 1 . . . . . . . . 5066 1 102 . 1 1 48 48 ASP HB2 H 1 2.47 0.01 . 2 . . . . . . . . 5066 1 103 . 1 1 48 48 ASP HB3 H 1 2.54 0.01 . 2 . . . . . . . . 5066 1 104 . 1 1 48 48 ASP N N 15 117.00 0.01 . 1 . . . . . . . . 5066 1 105 . 1 1 49 49 CYS H H 1 8.46 0.01 . 1 . . . . . . . . 5066 1 106 . 1 1 49 49 CYS HA H 1 4.45 0.01 . 1 . . . . . . . . 5066 1 107 . 1 1 49 49 CYS HB2 H 1 2.85 0.01 . 2 . . . . . . . . 5066 1 108 . 1 1 49 49 CYS HB3 H 1 2.94 0.01 . 2 . . . . . . . . 5066 1 109 . 1 1 49 49 CYS N N 15 122.40 0.01 . 1 . . . . . . . . 5066 1 110 . 1 1 50 50 VAL H H 1 7.58 0.01 . 1 . . . . . . . . 5066 1 111 . 1 1 50 50 VAL HA H 1 4.54 0.01 . 1 . . . . . . . . 5066 1 112 . 1 1 50 50 VAL HB H 1 2.51 0.01 . 1 . . . . . . . . 5066 1 113 . 1 1 50 50 VAL HG11 H 1 0.89 0.01 . 2 . . . . . . . . 5066 1 114 . 1 1 50 50 VAL HG12 H 1 0.89 0.01 . 2 . . . . . . . . 5066 1 115 . 1 1 50 50 VAL HG13 H 1 0.89 0.01 . 2 . . . . . . . . 5066 1 116 . 1 1 50 50 VAL HG21 H 1 1.06 0.01 . 2 . . . . . . . . 5066 1 117 . 1 1 50 50 VAL HG22 H 1 1.06 0.01 . 2 . . . . . . . . 5066 1 118 . 1 1 50 50 VAL HG23 H 1 1.06 0.01 . 2 . . . . . . . . 5066 1 119 . 1 1 50 50 VAL N N 15 125.37 0.01 . 1 . . . . . . . . 5066 1 120 . 1 1 51 51 CYS H H 1 8.96 0.01 . 1 . . . . . . . . 5066 1 121 . 1 1 51 51 CYS HA H 1 4.54 0.01 . 1 . . . . . . . . 5066 1 122 . 1 1 51 51 CYS HB2 H 1 2.54 0.01 . 2 . . . . . . . . 5066 1 123 . 1 1 51 51 CYS HB3 H 1 3.14 0.01 . 2 . . . . . . . . 5066 1 124 . 1 1 51 51 CYS N N 15 125.28 0.01 . 1 . . . . . . . . 5066 1 125 . 1 1 52 52 LYS H H 1 7.98 0.01 . 1 . . . . . . . . 5066 1 126 . 1 1 52 52 LYS HA H 1 4.25 0.01 . 1 . . . . . . . . 5066 1 127 . 1 1 52 52 LYS HB2 H 1 1.81 0.01 . 2 . . . . . . . . 5066 1 128 . 1 1 52 52 LYS HB3 H 1 1.87 0.01 . 2 . . . . . . . . 5066 1 129 . 1 1 52 52 LYS HG2 H 1 1.43 0.01 . 2 . . . . . . . . 5066 1 130 . 1 1 52 52 LYS HG3 H 1 1.51 0.01 . 2 . . . . . . . . 5066 1 131 . 1 1 52 52 LYS HD2 H 1 1.69 0.01 . 1 . . . . . . . . 5066 1 132 . 1 1 52 52 LYS HD3 H 1 1.69 0.01 . 1 . . . . . . . . 5066 1 133 . 1 1 52 52 LYS HE2 H 1 3.05 0.01 . 1 . . . . . . . . 5066 1 134 . 1 1 52 52 LYS HE3 H 1 3.05 0.01 . 1 . . . . . . . . 5066 1 135 . 1 1 52 52 LYS N N 15 120.05 0.01 . 1 . . . . . . . . 5066 1 136 . 1 1 53 53 GLY H H 1 8.51 0.01 . 1 . . . . . . . . 5066 1 137 . 1 1 53 53 GLY HA2 H 1 3.89 0.01 . 2 . . . . . . . . 5066 1 138 . 1 1 53 53 GLY HA3 H 1 4.10 0.01 . 2 . . . . . . . . 5066 1 139 . 1 1 53 53 GLY N N 15 109.39 0.01 . 1 . . . . . . . . 5066 1 140 . 1 1 54 54 GLU H H 1 8.38 0.01 . 1 . . . . . . . . 5066 1 141 . 1 1 54 54 GLU HA H 1 4.28 0.01 . 1 . . . . . . . . 5066 1 142 . 1 1 54 54 GLU HB2 H 1 1.97 0.01 . 2 . . . . . . . . 5066 1 143 . 1 1 54 54 GLU HB3 H 1 2.10 0.01 . 2 . . . . . . . . 5066 1 144 . 1 1 54 54 GLU HG2 H 1 2.27 0.01 . 2 . . . . . . . . 5066 1 145 . 1 1 54 54 GLU HG3 H 1 2.36 0.01 . 2 . . . . . . . . 5066 1 146 . 1 1 54 54 GLU N N 15 120.97 0.01 . 1 . . . . . . . . 5066 1 147 . 1 1 55 55 GLU H H 1 8.73 0.01 . 1 . . . . . . . . 5066 1 148 . 1 1 55 55 GLU HA H 1 4.21 0.01 . 1 . . . . . . . . 5066 1 149 . 1 1 55 55 GLU HB2 H 1 2.00 0.01 . 2 . . . . . . . . 5066 1 150 . 1 1 55 55 GLU HB3 H 1 2.09 0.01 . 2 . . . . . . . . 5066 1 151 . 1 1 55 55 GLU HG2 H 1 2.27 0.01 . 2 . . . . . . . . 5066 1 152 . 1 1 55 55 GLU HG3 H 1 2.31 0.01 . 2 . . . . . . . . 5066 1 153 . 1 1 55 55 GLU N N 15 121.93 0.01 . 1 . . . . . . . . 5066 1 154 . 1 1 56 56 GLY H H 1 8.50 0.01 . 1 . . . . . . . . 5066 1 155 . 1 1 56 56 GLY HA2 H 1 3.88 0.01 . 2 . . . . . . . . 5066 1 156 . 1 1 56 56 GLY HA3 H 1 4.00 0.01 . 2 . . . . . . . . 5066 1 157 . 1 1 56 56 GLY N N 15 110.06 0.01 . 1 . . . . . . . . 5066 1 158 . 1 1 57 57 ALA H H 1 8.02 0.01 . 1 . . . . . . . . 5066 1 159 . 1 1 57 57 ALA HA H 1 4.32 0.01 . 1 . . . . . . . . 5066 1 160 . 1 1 57 57 ALA HB1 H 1 1.40 0.01 . 1 . . . . . . . . 5066 1 161 . 1 1 57 57 ALA HB2 H 1 1.40 0.01 . 1 . . . . . . . . 5066 1 162 . 1 1 57 57 ALA HB3 H 1 1.40 0.01 . 1 . . . . . . . . 5066 1 163 . 1 1 57 57 ALA N N 15 123.64 0.01 . 1 . . . . . . . . 5066 1 164 . 1 1 58 58 LYS H H 1 8.35 0.01 . 1 . . . . . . . . 5066 1 165 . 1 1 58 58 LYS HA H 1 4.31 0.01 . 1 . . . . . . . . 5066 1 166 . 1 1 58 58 LYS HB2 H 1 1.77 0.01 . 2 . . . . . . . . 5066 1 167 . 1 1 58 58 LYS HB3 H 1 1.86 0.01 . 2 . . . . . . . . 5066 1 168 . 1 1 58 58 LYS HG2 H 1 1.42 0.01 . 2 . . . . . . . . 5066 1 169 . 1 1 58 58 LYS HG3 H 1 1.48 0.01 . 2 . . . . . . . . 5066 1 170 . 1 1 58 58 LYS HD2 H 1 1.67 0.01 . 1 . . . . . . . . 5066 1 171 . 1 1 58 58 LYS HD3 H 1 1.67 0.01 . 1 . . . . . . . . 5066 1 172 . 1 1 58 58 LYS HE2 H 1 2.99 0.01 . 1 . . . . . . . . 5066 1 173 . 1 1 58 58 LYS HE3 H 1 2.99 0.01 . 1 . . . . . . . . 5066 1 174 . 1 1 58 58 LYS N N 15 120.50 0.01 . 1 . . . . . . . . 5066 1 175 . 1 1 59 59 ALA H H 1 8.45 0.01 . 1 . . . . . . . . 5066 1 176 . 1 1 59 59 ALA HA H 1 4.31 0.01 . 1 . . . . . . . . 5066 1 177 . 1 1 59 59 ALA HB1 H 1 1.39 0.01 . 1 . . . . . . . . 5066 1 178 . 1 1 59 59 ALA HB2 H 1 1.39 0.01 . 1 . . . . . . . . 5066 1 179 . 1 1 59 59 ALA HB3 H 1 1.39 0.01 . 1 . . . . . . . . 5066 1 180 . 1 1 59 59 ALA N N 15 125.38 0.01 . 1 . . . . . . . . 5066 1 181 . 1 1 60 60 GLU H H 1 8.49 0.01 . 1 . . . . . . . . 5066 1 182 . 1 1 60 60 GLU HA H 1 4.28 0.01 . 1 . . . . . . . . 5066 1 183 . 1 1 60 60 GLU HB2 H 1 1.95 0.01 . 2 . . . . . . . . 5066 1 184 . 1 1 60 60 GLU HB3 H 1 2.09 0.01 . 2 . . . . . . . . 5066 1 185 . 1 1 60 60 GLU HG2 H 1 2.23 0.01 . 1 . . . . . . . . 5066 1 186 . 1 1 60 60 GLU HG3 H 1 2.23 0.01 . 1 . . . . . . . . 5066 1 187 . 1 1 60 60 GLU N N 15 119.54 0.01 . 1 . . . . . . . . 5066 1 188 . 1 1 61 61 ALA H H 1 8.14 0.01 . 1 . . . . . . . . 5066 1 189 . 1 1 61 61 ALA HA H 1 4.27 0.01 . 1 . . . . . . . . 5066 1 190 . 1 1 61 61 ALA HB1 H 1 1.44 0.01 . 1 . . . . . . . . 5066 1 191 . 1 1 61 61 ALA HB2 H 1 1.44 0.01 . 1 . . . . . . . . 5066 1 192 . 1 1 61 61 ALA HB3 H 1 1.44 0.01 . 1 . . . . . . . . 5066 1 193 . 1 1 61 61 ALA N N 15 123.82 0.01 . 1 . . . . . . . . 5066 1 194 . 1 1 62 62 GLU H H 1 8.45 0.01 . 1 . . . . . . . . 5066 1 195 . 1 1 62 62 GLU HA H 1 4.18 0.01 . 1 . . . . . . . . 5066 1 196 . 1 1 62 62 GLU HB2 H 1 1.96 0.01 . 2 . . . . . . . . 5066 1 197 . 1 1 62 62 GLU HB3 H 1 2.08 0.01 . 2 . . . . . . . . 5066 1 198 . 1 1 62 62 GLU HG2 H 1 2.25 0.01 . 2 . . . . . . . . 5066 1 199 . 1 1 62 62 GLU HG3 H 1 2.30 0.01 . 2 . . . . . . . . 5066 1 200 . 1 1 62 62 GLU N N 15 118.69 0.01 . 1 . . . . . . . . 5066 1 201 . 1 1 63 63 LYS H H 1 7.78 0.01 . 1 . . . . . . . . 5066 1 202 . 1 1 63 63 LYS HA H 1 4.78 0.01 . 1 . . . . . . . . 5066 1 203 . 1 1 63 63 LYS HB2 H 1 1.87 0.01 . 1 . . . . . . . . 5066 1 204 . 1 1 63 63 LYS HB3 H 1 1.87 0.01 . 1 . . . . . . . . 5066 1 205 . 1 1 63 63 LYS HG2 H 1 1.43 0.01 . 1 . . . . . . . . 5066 1 206 . 1 1 63 63 LYS HG3 H 1 1.43 0.01 . 1 . . . . . . . . 5066 1 207 . 1 1 63 63 LYS HD2 H 1 1.72 0.01 . 1 . . . . . . . . 5066 1 208 . 1 1 63 63 LYS HD3 H 1 1.72 0.01 . 1 . . . . . . . . 5066 1 209 . 1 1 63 63 LYS HE2 H 1 3.00 0.01 . 1 . . . . . . . . 5066 1 210 . 1 1 63 63 LYS HE3 H 1 3.00 0.01 . 1 . . . . . . . . 5066 1 211 . 1 1 63 63 LYS N N 15 118.13 0.01 . 1 . . . . . . . . 5066 1 212 . 1 1 64 64 CYS H H 1 8.17 0.01 . 1 . . . . . . . . 5066 1 213 . 1 1 64 64 CYS HA H 1 5.06 0.01 . 1 . . . . . . . . 5066 1 214 . 1 1 64 64 CYS HB2 H 1 3.51 0.01 . 2 . . . . . . . . 5066 1 215 . 1 1 64 64 CYS HB3 H 1 3.63 0.01 . 2 . . . . . . . . 5066 1 216 . 1 1 64 64 CYS N N 15 120.62 0.01 . 1 . . . . . . . . 5066 1 217 . 1 1 65 65 SER H H 1 9.19 0.01 . 1 . . . . . . . . 5066 1 218 . 1 1 65 65 SER HA H 1 4.52 0.01 . 1 . . . . . . . . 5066 1 219 . 1 1 65 65 SER HB2 H 1 3.89 0.01 . 2 . . . . . . . . 5066 1 220 . 1 1 65 65 SER HB3 H 1 3.96 0.01 . 2 . . . . . . . . 5066 1 221 . 1 1 65 65 SER N N 15 114.11 0.01 . 1 . . . . . . . . 5066 1 222 . 1 1 66 66 CYS H H 1 8.43 0.01 . 1 . . . . . . . . 5066 1 223 . 1 1 66 66 CYS HA H 1 4.61 0.01 . 1 . . . . . . . . 5066 1 224 . 1 1 66 66 CYS HB2 H 1 3.13 0.01 . 2 . . . . . . . . 5066 1 225 . 1 1 66 66 CYS HB3 H 1 3.21 0.01 . 2 . . . . . . . . 5066 1 226 . 1 1 66 66 CYS N N 15 119.04 0.01 . 1 . . . . . . . . 5066 1 227 . 1 1 67 67 CYS H H 1 7.55 0.01 . 1 . . . . . . . . 5066 1 228 . 1 1 67 67 CYS HA H 1 4.76 0.01 . 1 . . . . . . . . 5066 1 229 . 1 1 67 67 CYS HB2 H 1 2.71 0.01 . 2 . . . . . . . . 5066 1 230 . 1 1 67 67 CYS HB3 H 1 3.09 0.01 . 2 . . . . . . . . 5066 1 231 . 1 1 67 67 CYS N N 15 120.67 0.01 . 1 . . . . . . . . 5066 1 232 . 1 1 68 68 GLN H H 1 7.45 0.01 . 1 . . . . . . . . 5066 1 233 . 1 1 68 68 GLN HA H 1 4.14 0.01 . 1 . . . . . . . . 5066 1 234 . 1 1 68 68 GLN HB2 H 1 1.96 0.01 . 2 . . . . . . . . 5066 1 235 . 1 1 68 68 GLN HB3 H 1 2.16 0.01 . 2 . . . . . . . . 5066 1 236 . 1 1 68 68 GLN HG2 H 1 2.36 0.01 . 1 . . . . . . . . 5066 1 237 . 1 1 68 68 GLN HG3 H 1 2.36 0.01 . 1 . . . . . . . . 5066 1 238 . 1 1 68 68 GLN HE21 H 1 6.96 0.01 . 2 . . . . . . . . 5066 1 239 . 1 1 68 68 GLN HE22 H 1 7.72 0.01 . 2 . . . . . . . . 5066 1 240 . 1 1 68 68 GLN N N 15 124.80 0.01 . 1 . . . . . . . . 5066 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 41 5066 1 1 40 5066 1 stop_ save_