data_4423 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4423 _Entry.Title ; Solution structure of the N-terminal zinc finger of murine GATA-1 ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 1999-09-28 _Entry.Accession_date 1999-09-30 _Entry.Last_release_date 2000-03-09 _Entry.Original_release_date 2000-03-09 _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 K. Kowalski . . . 4423 2 R. Czolij . . . 4423 3 G. King . F. . 4423 4 M. Crossley . . . 4423 5 J. Mackay . P. . 4423 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4423 coupling_constants 1 4423 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 303 4423 '15N chemical shifts' 36 4423 'coupling constants' 20 4423 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 . . 2000-03-09 1999-09-28 original author . 4423 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4423 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99229455 _Citation.DOI . _Citation.PubMed_ID 10212985 _Citation.Full_citation ; Kowalski, K., Czolij, R., King, G. F., Crossley, M., and Mackay, J. P., "The Solution Structure of the N-terminal Zinc Finger of GATA-1 Reveals a Specific Binding Face for the Transcriptional Co-factor FOG," J. Biomol. NMR 13, 249-262 (1999). ; _Citation.Title ; The Solution Structure of the N-terminal Zinc Finger of GATA-1 Reveals a Specific Binding Face for the Transcriptional Co-factor FO ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 13 _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 249 _Citation.Page_last 262 _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 K. Kowalski . . . 4423 1 2 R. Czolij . . . 4423 1 3 G. King . F. . 4423 1 4 M. Crossley . . . 4423 1 5 J. Mackay . P. . 4423 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'zinc finger' 4423 1 'transcription regulation' 4423 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_GATA-1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_GATA-1 _Assembly.Entry_ID 4423 _Assembly.ID 1 _Assembly.Name 'GATA-1 N-terminal zinc finger' _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 'fully reduced' _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 4423 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 GATA-1 1 $GATA-1 . . . native . . . . . 4423 1 2 ZN 2 $ZN . . . native . . . . . 4423 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 coordination single . 2 . 2 ZN 1 1 ZN . 1 . 1 CYS 7 7 SG . . . . . . . . . . 4423 1 2 coordination single . 2 . 2 ZN 1 1 ZN . 1 . 1 CYS 10 10 SG . . . . . . . . . . 4423 1 3 coordination single . 2 . 2 ZN 1 1 ZN . 1 . 1 CYS 28 28 SG . . . . . . . . . . 4423 1 4 coordination single . 2 . 2 ZN 1 1 ZN . 1 . 1 CYS 31 31 SG . . . . . . . . . . 4423 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 1GNF . 'Solution Structure Of The N-Terminal Zinc Finger Of Murine Gata-1, Nmr, 25 Structures' . . . . 4423 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'GATA-1 N-terminal zinc finger' system 4423 1 GATA-1 abbreviation 4423 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; DNA-binding domain (putative) protein-protein recognition motif ; 4423 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GATA-1 _Entity.Sf_category entity _Entity.Sf_framecode GATA-1 _Entity.Entry_ID 4423 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GATA-1 _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 ; GSEARECVNCGATATPLWRR DRTGHYLCNACGLYHKMNGQ NRPLIR ; _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 46 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'fully reduced' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5189 _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 1GNF . "Solution Structure Of The N-Terminal Zinc Finger Of Murine Gata-1, Nmr, 25 Structures" . . . . . 97.83 46 100.00 100.00 1.57e-24 . . . . 4423 1 2 no PDB 1Y0J . "Zinc Fingers As Protein Recognition Motifs: Structural Basis For The Gata-1FRIEND OF GATA INTERACTION" . . . . . 100.00 46 100.00 100.00 3.49e-25 . . . . 4423 1 3 no PDB 2L6Y . "Haddock Model Of Gata1nf:lmo2lim2-Ldb1lid" . . . . . 84.78 39 100.00 100.00 6.96e-20 . . . . 4423 1 4 no PDB 2L6Z . "Haddock Model Of Gata1nf:lmo2lim2-Ldb1lid With Fog" . . . . . 84.78 39 100.00 100.00 6.96e-20 . . . . 4423 1 5 no DBJ BAG68610 . "GATA-binding protein 1 [Cyprinus carpio]" . . . . . 95.65 277 97.73 97.73 8.82e-23 . . . . 4423 1 6 no DBJ BAK39708 . "GATA binding protein 1 [Tursiops truncatus]" . . . . . 60.87 140 100.00 100.00 3.01e-11 . . . . 4423 1 7 no GB AFX60070 . "GATA binding protein 1, partial [Mesocricetus auratus]" . . . . . 69.57 212 100.00 100.00 2.37e-15 . . . . 4423 1 8 no GB EAW50750 . "GATA binding protein 1 (globin transcription factor 1), isoform CRA_b, partial [Homo sapiens]" . . . . . 95.65 183 100.00 100.00 4.01e-24 . . . . 4423 1 9 no REF XP_007507788 . "PREDICTED: erythroid transcription factor-like [Monodelphis domestica]" . . . . . 95.65 121 97.73 97.73 1.06e-22 . . . . 4423 1 10 no REF XP_008156485 . "PREDICTED: erythroid transcription factor [Eptesicus fuscus]" . . . . . 95.65 250 100.00 100.00 7.39e-24 . . . . 4423 1 11 no REF XP_008695477 . "PREDICTED: LOW QUALITY PROTEIN: erythroid transcription factor [Ursus maritimus]" . . . . . 95.65 351 100.00 100.00 8.11e-24 . . . . 4423 1 12 no REF XP_009437329 . "PREDICTED: erythroid transcription factor [Pan troglodytes]" . . . . . 95.65 208 100.00 100.00 6.89e-24 . . . . 4423 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID GATA-1 common 4423 1 none variant 4423 1 GATA-1 abbreviation 4423 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 1 198 GLY . 4423 1 2 199 SER . 4423 1 3 200 GLU . 4423 1 4 201 ALA . 4423 1 5 202 ARG . 4423 1 6 203 GLU . 4423 1 7 204 CYS . 4423 1 8 205 VAL . 4423 1 9 206 ASN . 4423 1 10 207 CYS . 4423 1 11 208 GLY . 4423 1 12 209 ALA . 4423 1 13 210 THR . 4423 1 14 211 ALA . 4423 1 15 212 THR . 4423 1 16 213 PRO . 4423 1 17 214 LEU . 4423 1 18 215 TRP . 4423 1 19 216 ARG . 4423 1 20 217 ARG . 4423 1 21 218 ASP . 4423 1 22 219 ARG . 4423 1 23 220 THR . 4423 1 24 221 GLY . 4423 1 25 222 HIS . 4423 1 26 223 TYR . 4423 1 27 224 LEU . 4423 1 28 225 CYS . 4423 1 29 226 ASN . 4423 1 30 227 ALA . 4423 1 31 228 CYS . 4423 1 32 229 GLY . 4423 1 33 230 LEU . 4423 1 34 231 TYR . 4423 1 35 232 HIS . 4423 1 36 233 LYS . 4423 1 37 234 MET . 4423 1 38 235 ASN . 4423 1 39 236 GLY . 4423 1 40 237 GLN . 4423 1 41 238 ASN . 4423 1 42 239 ARG . 4423 1 43 240 PRO . 4423 1 44 241 LEU . 4423 1 45 242 ILE . 4423 1 46 243 ARG . 4423 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 4423 1 . SER 2 2 4423 1 . GLU 3 3 4423 1 . ALA 4 4 4423 1 . ARG 5 5 4423 1 . GLU 6 6 4423 1 . CYS 7 7 4423 1 . VAL 8 8 4423 1 . ASN 9 9 4423 1 . CYS 10 10 4423 1 . GLY 11 11 4423 1 . ALA 12 12 4423 1 . THR 13 13 4423 1 . ALA 14 14 4423 1 . THR 15 15 4423 1 . PRO 16 16 4423 1 . LEU 17 17 4423 1 . TRP 18 18 4423 1 . ARG 19 19 4423 1 . ARG 20 20 4423 1 . ASP 21 21 4423 1 . ARG 22 22 4423 1 . THR 23 23 4423 1 . GLY 24 24 4423 1 . HIS 25 25 4423 1 . TYR 26 26 4423 1 . LEU 27 27 4423 1 . CYS 28 28 4423 1 . ASN 29 29 4423 1 . ALA 30 30 4423 1 . CYS 31 31 4423 1 . GLY 32 32 4423 1 . LEU 33 33 4423 1 . TYR 34 34 4423 1 . HIS 35 35 4423 1 . LYS 36 36 4423 1 . MET 37 37 4423 1 . ASN 38 38 4423 1 . GLY 39 39 4423 1 . GLN 40 40 4423 1 . ASN 41 41 4423 1 . ARG 42 42 4423 1 . PRO 43 43 4423 1 . LEU 44 44 4423 1 . ILE 45 45 4423 1 . ARG 46 46 4423 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 4423 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _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 ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _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 . ZN . 4423 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 4423 _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 $GATA-1 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 4423 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 4423 _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 $GATA-1 . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . . . . . . . . 4423 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 4423 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _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 ZN _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 Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jul 15 12:44:35 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 [Zn+2] SMILES ACDLabs 10.04 4423 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 4423 ZN [Zn++] SMILES CACTVS 3.341 4423 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4423 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 4423 ZN InChI=1S/Zn/q+2 InChI InChI 1.03 4423 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 4423 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 4423 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4423 ZN 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 ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4423 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4423 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; TCEP: Tris(2-Carboxyethyl) Phosphine Tris (2-Carboxyethyl) Phosphine(TCEP) is used for the fast, quantitative and specific reduction of disulfide bonds and maintaining monothiols in a reduced state ; _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 GATA-1 . . . 1 $GATA-1 . . 4 . . mM . . . . 4423 1 2 Tris . . . . . . . 10 . . mM . . . . 4423 1 3 TCEP . . . . . . . 5 . . mM . . . . 4423 1 4 ZnSO4 . . . . . . . 5 . . mM . . . . 4423 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4423 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GATA-1 [U-15N] . . 1 $GATA-1 . . 2 . . mM . . . . 4423 2 2 Tris . . . . . . . 20 . . mM . . . . 4423 2 3 TCEP . . . . . . . 3 . . mM . . . . 4423 2 4 ZnSO4 . . . . . . . 3 . . mM . . . . 4423 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4423 _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 5.4 0.01 n/a 4423 1 temperature 288 0.1 K 4423 1 pressure 1 . atm 4423 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 4423 _Software.ID 1 _Software.Name XWINNMR _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID '1D/2D data processing' 4423 1 stop_ save_ save_Aurelia _Software.Sf_category software _Software.Sf_framecode Aurelia _Software.Entry_ID 4423 _Software.ID 2 _Software.Name Aurelia _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID '3D data processing' 4423 2 stop_ save_ save_DIANA _Software.Sf_category software _Software.Sf_framecode DIANA _Software.Entry_ID 4423 _Software.ID 3 _Software.Name DIANA _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'distance geometry' 4423 3 stop_ save_ save_X-Plor _Software.Sf_category software _Software.Sf_framecode X-Plor _Software.Entry_ID 4423 _Software.ID 4 _Software.Name X-Plor _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'dynamical simulated-annealing' 4423 4 stop_ save_ save_MOLMOL _Software.Sf_category software _Software.Sf_framecode MOLMOL _Software.Entry_ID 4423 _Software.ID 5 _Software.Name MOLMOL _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'molecular visualisation' 4423 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer1 _NMR_spectrometer.Entry_ID 4423 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer2 _NMR_spectrometer.Entry_ID 4423 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4423 _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_spectrometer1 Bruker AMX . 600 . . . 4423 1 2 NMR_spectrometer2 Bruker DRX . 500 . . . 4423 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 4423 _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 TOCSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4423 1 2 DQFCOSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4423 1 3 NOESY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4423 1 4 ECOSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4423 1 5 HSQC . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4423 1 6 TOCSY-HSQC . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4423 1 7 NOESY-HSQC . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4423 1 8 'J-MODULATED HMQC' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4423 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 4423 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _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 4423 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name DQFCOSY _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _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 4423 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _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 4423 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name ECOSY _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _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 4423 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _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_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4423 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name TOCSY-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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _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_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4423 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name NOESY-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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _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_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 4423 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name 'J-MODULATED HMQC' _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _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_chem_shift_ref _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref _Chem_shift_reference.Entry_ID 4423 _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 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 4423 1 N 15 'liquid annonium' nitrogen . . . . ppm 0.0 external indirect . . . . 1 $entry_citation . . 1 $entry_citation 4423 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4423 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_ref _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 . 4423 1 . . 2 $sample_2 . 4423 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.91 0.02 . 2 . . . . . . . . 4423 1 2 . 1 1 1 1 GLY HA3 H 1 3.97 0.02 . 2 . . . . . . . . 4423 1 3 . 1 1 2 2 SER H H 1 8.78 0.02 . 1 . . . . . . . . 4423 1 4 . 1 1 2 2 SER HA H 1 4.50 0.02 . 1 . . . . . . . . 4423 1 5 . 1 1 2 2 SER HB2 H 1 3.89 0.02 . 1 . . . . . . . . 4423 1 6 . 1 1 2 2 SER HB3 H 1 3.89 0.02 . 1 . . . . . . . . 4423 1 7 . 1 1 2 2 SER N N 15 114.5 0.02 . 1 . . . . . . . . 4423 1 8 . 1 1 3 3 GLU H H 1 8.73 0.02 . 1 . . . . . . . . 4423 1 9 . 1 1 3 3 GLU HA H 1 4.28 0.02 . 1 . . . . . . . . 4423 1 10 . 1 1 3 3 GLU HB2 H 1 1.92 0.02 . 2 . . . . . . . . 4423 1 11 . 1 1 3 3 GLU HB3 H 1 2.03 0.02 . 2 . . . . . . . . 4423 1 12 . 1 1 3 3 GLU HG2 H 1 2.25 0.02 . 2 . . . . . . . . 4423 1 13 . 1 1 3 3 GLU HG3 H 1 2.30 0.02 . 2 . . . . . . . . 4423 1 14 . 1 1 3 3 GLU N N 15 121.6 0.02 . 1 . . . . . . . . 4423 1 15 . 1 1 4 4 ALA H H 1 8.36 0.02 . 1 . . . . . . . . 4423 1 16 . 1 1 4 4 ALA HA H 1 4.24 0.02 . 1 . . . . . . . . 4423 1 17 . 1 1 4 4 ALA HB1 H 1 1.32 0.02 . 1 . . . . . . . . 4423 1 18 . 1 1 4 4 ALA HB2 H 1 1.32 0.02 . 1 . . . . . . . . 4423 1 19 . 1 1 4 4 ALA HB3 H 1 1.32 0.02 . 1 . . . . . . . . 4423 1 20 . 1 1 4 4 ALA N N 15 124.7 0.02 . 1 . . . . . . . . 4423 1 21 . 1 1 5 5 ARG H H 1 8.12 0.02 . 1 . . . . . . . . 4423 1 22 . 1 1 5 5 ARG HA H 1 3.79 0.92 . 1 . . . . . . . . 4423 1 23 . 1 1 5 5 ARG HB2 H 1 0.52 0.02 . 2 . . . . . . . . 4423 1 24 . 1 1 5 5 ARG HB3 H 1 0.79 0.02 . 2 . . . . . . . . 4423 1 25 . 1 1 5 5 ARG HG2 H 1 0.07 0.02 . 2 . . . . . . . . 4423 1 26 . 1 1 5 5 ARG HG3 H 1 0.23 0.02 . 2 . . . . . . . . 4423 1 27 . 1 1 5 5 ARG HE H 1 6.55 0.02 . 1 . . . . . . . . 4423 1 28 . 1 1 5 5 ARG N N 15 120.9 0.02 . 1 . . . . . . . . 4423 1 29 . 1 1 6 6 GLU H H 1 7.34 0.02 . 1 . . . . . . . . 4423 1 30 . 1 1 6 6 GLU HA H 1 5.03 0.02 . 1 . . . . . . . . 4423 1 31 . 1 1 6 6 GLU HB2 H 1 1.78 0.02 . 1 . . . . . . . . 4423 1 32 . 1 1 6 6 GLU HB3 H 1 1.78 0.02 . 1 . . . . . . . . 4423 1 33 . 1 1 6 6 GLU HG2 H 1 2.06 0.02 . 1 . . . . . . . . 4423 1 34 . 1 1 6 6 GLU HG3 H 1 2.06 0.02 . 1 . . . . . . . . 4423 1 35 . 1 1 6 6 GLU N N 15 118.4 0.02 . 1 . . . . . . . . 4423 1 36 . 1 1 7 7 CYS H H 1 9.33 0.02 . 1 . . . . . . . . 4423 1 37 . 1 1 7 7 CYS HA H 1 4.66 0.02 . 1 . . . . . . . . 4423 1 38 . 1 1 7 7 CYS HB2 H 1 3.08 0.02 . 2 . . . . . . . . 4423 1 39 . 1 1 7 7 CYS HB3 H 1 3.63 0.02 . 2 . . . . . . . . 4423 1 40 . 1 1 7 7 CYS N N 15 123.6 0.02 . 1 . . . . . . . . 4423 1 41 . 1 1 8 8 VAL H H 1 9.39 0.02 . 1 . . . . . . . . 4423 1 42 . 1 1 8 8 VAL HA H 1 4.16 0.02 . 1 . . . . . . . . 4423 1 43 . 1 1 8 8 VAL HB H 1 2.38 0.02 . 1 . . . . . . . . 4423 1 44 . 1 1 8 8 VAL HG11 H 1 0.95 0.02 . 2 . . . . . . . . 4423 1 45 . 1 1 8 8 VAL HG12 H 1 0.95 0.02 . 2 . . . . . . . . 4423 1 46 . 1 1 8 8 VAL HG13 H 1 0.95 0.02 . 2 . . . . . . . . 4423 1 47 . 1 1 8 8 VAL HG21 H 1 1.15 0.02 . 2 . . . . . . . . 4423 1 48 . 1 1 8 8 VAL HG22 H 1 1.15 0.02 . 2 . . . . . . . . 4423 1 49 . 1 1 8 8 VAL HG23 H 1 1.15 0.02 . 2 . . . . . . . . 4423 1 50 . 1 1 8 8 VAL N N 15 128.5 0.02 . 1 . . . . . . . . 4423 1 51 . 1 1 9 9 ASN H H 1 8.88 0.02 . 1 . . . . . . . . 4423 1 52 . 1 1 9 9 ASN HA H 1 4.96 0.02 . 1 . . . . . . . . 4423 1 53 . 1 1 9 9 ASN HB2 H 1 2.64 0.02 . 2 . . . . . . . . 4423 1 54 . 1 1 9 9 ASN HB3 H 1 3.45 0.02 . 2 . . . . . . . . 4423 1 55 . 1 1 9 9 ASN HD21 H 1 7.47 0.02 . 2 . . . . . . . . 4423 1 56 . 1 1 9 9 ASN HD22 H 1 8.75 0.02 . 2 . . . . . . . . 4423 1 57 . 1 1 9 9 ASN N N 15 119.7 0.02 . 1 . . . . . . . . 4423 1 58 . 1 1 10 10 CYS H H 1 8.59 0.02 . 1 . . . . . . . . 4423 1 59 . 1 1 10 10 CYS HA H 1 5.08 0.02 . 1 . . . . . . . . 4423 1 60 . 1 1 10 10 CYS HB2 H 1 2.50 0.02 . 2 . . . . . . . . 4423 1 61 . 1 1 10 10 CYS HB3 H 1 3.34 0.02 . 2 . . . . . . . . 4423 1 62 . 1 1 10 10 CYS N N 15 115.3 0.02 . 1 . . . . . . . . 4423 1 63 . 1 1 11 11 GLY H H 1 8.22 0.02 . 1 . . . . . . . . 4423 1 64 . 1 1 11 11 GLY HA2 H 1 3.95 0.02 . 2 . . . . . . . . 4423 1 65 . 1 1 11 11 GLY HA3 H 1 4.35 0.02 . 2 . . . . . . . . 4423 1 66 . 1 1 11 11 GLY N N 15 111.6 0.02 . 1 . . . . . . . . 4423 1 67 . 1 1 12 12 ALA H H 1 9.21 0.02 . 1 . . . . . . . . 4423 1 68 . 1 1 12 12 ALA HA H 1 4.42 0.02 . 1 . . . . . . . . 4423 1 69 . 1 1 12 12 ALA HB1 H 1 1.60 0.02 . 1 . . . . . . . . 4423 1 70 . 1 1 12 12 ALA HB2 H 1 1.60 0.02 . 1 . . . . . . . . 4423 1 71 . 1 1 12 12 ALA HB3 H 1 1.60 0.02 . 1 . . . . . . . . 4423 1 72 . 1 1 12 12 ALA N N 15 124.2 0.02 . 1 . . . . . . . . 4423 1 73 . 1 1 13 13 THR H H 1 8.64 0.02 . 1 . . . . . . . . 4423 1 74 . 1 1 13 13 THR HA H 1 5.06 0.02 . 1 . . . . . . . . 4423 1 75 . 1 1 13 13 THR HG21 H 1 1.40 0.02 . 1 . . . . . . . . 4423 1 76 . 1 1 13 13 THR HG22 H 1 1.40 0.02 . 1 . . . . . . . . 4423 1 77 . 1 1 13 13 THR HG23 H 1 1.40 0.02 . 1 . . . . . . . . 4423 1 78 . 1 1 13 13 THR N N 15 106.1 0.02 . 1 . . . . . . . . 4423 1 79 . 1 1 14 14 ALA H H 1 7.72 0.02 . 1 . . . . . . . . 4423 1 80 . 1 1 14 14 ALA HB1 H 1 1.33 0.02 . 1 . . . . . . . . 4423 1 81 . 1 1 14 14 ALA HB2 H 1 1.33 0.02 . 1 . . . . . . . . 4423 1 82 . 1 1 14 14 ALA HB3 H 1 1.33 0.02 . 1 . . . . . . . . 4423 1 83 . 1 1 14 14 ALA N N 15 124.0 0.02 . 1 . . . . . . . . 4423 1 84 . 1 1 15 15 THR H H 1 7.80 0.02 . 1 . . . . . . . . 4423 1 85 . 1 1 15 15 THR HA H 1 4.70 0.02 . 1 . . . . . . . . 4423 1 86 . 1 1 15 15 THR HB H 1 3.82 0.02 . 1 . . . . . . . . 4423 1 87 . 1 1 15 15 THR HG21 H 1 -0.83 0.02 . 1 . . . . . . . . 4423 1 88 . 1 1 15 15 THR HG22 H 1 -0.83 0.02 . 1 . . . . . . . . 4423 1 89 . 1 1 15 15 THR HG23 H 1 -0.83 0.02 . 1 . . . . . . . . 4423 1 90 . 1 1 16 16 PRO HA H 1 4.35 0.02 . 1 . . . . . . . . 4423 1 91 . 1 1 16 16 PRO HB2 H 1 1.78 0.02 . 2 . . . . . . . . 4423 1 92 . 1 1 16 16 PRO HB3 H 1 2.38 0.02 . 2 . . . . . . . . 4423 1 93 . 1 1 16 16 PRO HG2 H 1 1.89 0.02 . 1 . . . . . . . . 4423 1 94 . 1 1 16 16 PRO HG3 H 1 1.89 0.02 . 1 . . . . . . . . 4423 1 95 . 1 1 16 16 PRO HD2 H 1 3.72 0.02 . 2 . . . . . . . . 4423 1 96 . 1 1 16 16 PRO HD3 H 1 3.75 0.02 . 2 . . . . . . . . 4423 1 97 . 1 1 17 17 LEU H H 1 6.72 0.02 . 1 . . . . . . . . 4423 1 98 . 1 1 17 17 LEU HA H 1 4.40 0.02 . 1 . . . . . . . . 4423 1 99 . 1 1 17 17 LEU HB2 H 1 1.48 0.02 . 1 . . . . . . . . 4423 1 100 . 1 1 17 17 LEU HB3 H 1 1.48 0.02 . 1 . . . . . . . . 4423 1 101 . 1 1 17 17 LEU HG H 1 1.39 0.02 . 1 . . . . . . . . 4423 1 102 . 1 1 17 17 LEU HD11 H 1 0.83 0.02 . 2 . . . . . . . . 4423 1 103 . 1 1 17 17 LEU HD12 H 1 0.83 0.02 . 2 . . . . . . . . 4423 1 104 . 1 1 17 17 LEU HD13 H 1 0.83 0.02 . 2 . . . . . . . . 4423 1 105 . 1 1 17 17 LEU HD21 H 1 0.97 0.02 . 2 . . . . . . . . 4423 1 106 . 1 1 17 17 LEU HD22 H 1 0.97 0.02 . 2 . . . . . . . . 4423 1 107 . 1 1 17 17 LEU HD23 H 1 0.97 0.02 . 2 . . . . . . . . 4423 1 108 . 1 1 18 18 TRP H H 1 8.58 0.02 . 1 . . . . . . . . 4423 1 109 . 1 1 18 18 TRP HA H 1 4.75 0.02 . 1 . . . . . . . . 4423 1 110 . 1 1 18 18 TRP HB2 H 1 3.13 0.02 . 2 . . . . . . . . 4423 1 111 . 1 1 18 18 TRP HB3 H 1 3.25 0.02 . 2 . . . . . . . . 4423 1 112 . 1 1 18 18 TRP HD1 H 1 7.24 0.02 . 1 . . . . . . . . 4423 1 113 . 1 1 18 18 TRP HE1 H 1 10.15 0.02 . 1 . . . . . . . . 4423 1 114 . 1 1 18 18 TRP HE3 H 1 7.51 0.02 . 1 . . . . . . . . 4423 1 115 . 1 1 18 18 TRP HZ2 H 1 7.02 0.02 . 1 . . . . . . . . 4423 1 116 . 1 1 18 18 TRP HZ3 H 1 6.47 0.02 . 1 . . . . . . . . 4423 1 117 . 1 1 18 18 TRP HH2 H 1 7.05 0.02 . 1 . . . . . . . . 4423 1 118 . 1 1 18 18 TRP N N 15 123.2 0.02 . 1 . . . . . . . . 4423 1 119 . 1 1 19 19 ARG H H 1 9.31 0.02 . 1 . . . . . . . . 4423 1 120 . 1 1 19 19 ARG HA H 1 4.78 0.02 . 1 . . . . . . . . 4423 1 121 . 1 1 19 19 ARG HB2 H 1 1.69 0.02 . 2 . . . . . . . . 4423 1 122 . 1 1 19 19 ARG HB3 H 1 2.03 0.02 . 2 . . . . . . . . 4423 1 123 . 1 1 19 19 ARG HG2 H 1 1.57 0.02 . 1 . . . . . . . . 4423 1 124 . 1 1 19 19 ARG HG3 H 1 1.57 0.02 . 1 . . . . . . . . 4423 1 125 . 1 1 19 19 ARG HD2 H 1 3.10 0.02 . 2 . . . . . . . . 4423 1 126 . 1 1 19 19 ARG HD3 H 1 3.25 0.02 . 2 . . . . . . . . 4423 1 127 . 1 1 19 19 ARG HE H 1 7.68 0.02 . 1 . . . . . . . . 4423 1 128 . 1 1 20 20 ARG H H 1 8.51 0.02 . 1 . . . . . . . . 4423 1 129 . 1 1 20 20 ARG HA H 1 5.21 0.02 . 1 . . . . . . . . 4423 1 130 . 1 1 20 20 ARG HB2 H 1 1.58 0.02 . 2 . . . . . . . . 4423 1 131 . 1 1 20 20 ARG HB3 H 1 1.67 0.02 . 2 . . . . . . . . 4423 1 132 . 1 1 20 20 ARG HG2 H 1 1.26 0.02 . 2 . . . . . . . . 4423 1 133 . 1 1 20 20 ARG HG3 H 1 1.31 0.02 . 2 . . . . . . . . 4423 1 134 . 1 1 20 20 ARG HD2 H 1 2.83 0.02 . 2 . . . . . . . . 4423 1 135 . 1 1 20 20 ARG HD3 H 1 2.89 0.02 . 2 . . . . . . . . 4423 1 136 . 1 1 20 20 ARG HE H 1 6.56 0.02 . 1 . . . . . . . . 4423 1 137 . 1 1 20 20 ARG N N 15 118.3 0.02 . 1 . . . . . . . . 4423 1 138 . 1 1 21 21 ASP H H 1 8.68 0.02 . 1 . . . . . . . . 4423 1 139 . 1 1 21 21 ASP HA H 1 4.75 0.02 . 1 . . . . . . . . 4423 1 140 . 1 1 21 21 ASP HB2 H 1 2.53 0.02 . 2 . . . . . . . . 4423 1 141 . 1 1 21 21 ASP HB3 H 1 3.37 0.02 . 2 . . . . . . . . 4423 1 142 . 1 1 21 21 ASP N N 15 121.5 0.02 . 1 . . . . . . . . 4423 1 143 . 1 1 22 22 ARG H H 1 8.48 0.02 . 1 . . . . . . . . 4423 1 144 . 1 1 22 22 ARG HA H 1 4.22 0.02 . 1 . . . . . . . . 4423 1 145 . 1 1 22 22 ARG HB2 H 1 1.98 0.02 . 1 . . . . . . . . 4423 1 146 . 1 1 22 22 ARG HB3 H 1 1.98 0.02 . 1 . . . . . . . . 4423 1 147 . 1 1 22 22 ARG HG2 H 1 1.74 0.02 . 1 . . . . . . . . 4423 1 148 . 1 1 22 22 ARG HG3 H 1 1.74 0.02 . 1 . . . . . . . . 4423 1 149 . 1 1 22 22 ARG HD2 H 1 3.27 0.02 . 1 . . . . . . . . 4423 1 150 . 1 1 22 22 ARG HD3 H 1 3.27 0.02 . 1 . . . . . . . . 4423 1 151 . 1 1 22 22 ARG HE H 1 7.31 0.02 . 1 . . . . . . . . 4423 1 152 . 1 1 22 22 ARG N N 15 115.4 0.02 . 1 . . . . . . . . 4423 1 153 . 1 1 23 23 THR H H 1 8.16 0.02 . 1 . . . . . . . . 4423 1 154 . 1 1 23 23 THR HA H 1 4.50 0.02 . 1 . . . . . . . . 4423 1 155 . 1 1 23 23 THR HG21 H 1 1.19 0.02 . 1 . . . . . . . . 4423 1 156 . 1 1 23 23 THR HG22 H 1 1.19 0.02 . 1 . . . . . . . . 4423 1 157 . 1 1 23 23 THR HG23 H 1 1.19 0.02 . 1 . . . . . . . . 4423 1 158 . 1 1 23 23 THR N N 15 107.8 0.02 . 1 . . . . . . . . 4423 1 159 . 1 1 24 24 GLY H H 1 7.99 0.02 . 1 . . . . . . . . 4423 1 160 . 1 1 24 24 GLY HA2 H 1 3.46 0.02 . 2 . . . . . . . . 4423 1 161 . 1 1 24 24 GLY HA3 H 1 4.10 0.02 . 2 . . . . . . . . 4423 1 162 . 1 1 24 24 GLY N N 15 107.2 0.02 . 1 . . . . . . . . 4423 1 163 . 1 1 25 25 HIS H H 1 8.62 0.02 . 1 . . . . . . . . 4423 1 164 . 1 1 25 25 HIS HA H 1 4.58 0.02 . 1 . . . . . . . . 4423 1 165 . 1 1 25 25 HIS HB2 H 1 3.22 0.02 . 2 . . . . . . . . 4423 1 166 . 1 1 25 25 HIS HB3 H 1 3.35 0.02 . 2 . . . . . . . . 4423 1 167 . 1 1 25 25 HIS HD2 H 1 7.45 0.02 . 1 . . . . . . . . 4423 1 168 . 1 1 25 25 HIS HE1 H 1 8.56 0.02 . 1 . . . . . . . . 4423 1 169 . 1 1 25 25 HIS N N 15 118.6 0.02 . 1 . . . . . . . . 4423 1 170 . 1 1 26 26 TYR H H 1 8.93 0.02 . 1 . . . . . . . . 4423 1 171 . 1 1 26 26 TYR HA H 1 4.98 0.02 . 1 . . . . . . . . 4423 1 172 . 1 1 26 26 TYR HB2 H 1 2.76 0.02 . 2 . . . . . . . . 4423 1 173 . 1 1 26 26 TYR HB3 H 1 2.92 0.02 . 2 . . . . . . . . 4423 1 174 . 1 1 26 26 TYR HD1 H 1 7.10 0.02 . 1 . . . . . . . . 4423 1 175 . 1 1 26 26 TYR HD2 H 1 7.10 0.02 . 1 . . . . . . . . 4423 1 176 . 1 1 26 26 TYR HE1 H 1 6.62 0.02 . 1 . . . . . . . . 4423 1 177 . 1 1 26 26 TYR HE2 H 1 6.62 0.02 . 1 . . . . . . . . 4423 1 178 . 1 1 26 26 TYR N N 15 118.3 0.02 . 1 . . . . . . . . 4423 1 179 . 1 1 27 27 LEU H H 1 9.00 0.02 . 1 . . . . . . . . 4423 1 180 . 1 1 27 27 LEU HA H 1 5.96 0.02 . 1 . . . . . . . . 4423 1 181 . 1 1 27 27 LEU HB2 H 1 1.45 0.02 . 2 . . . . . . . . 4423 1 182 . 1 1 27 27 LEU HB3 H 1 1.58 0.02 . 2 . . . . . . . . 4423 1 183 . 1 1 27 27 LEU HG H 1 1.68 0.02 . 1 . . . . . . . . 4423 1 184 . 1 1 27 27 LEU HD11 H 1 0.86 0.02 . 2 . . . . . . . . 4423 1 185 . 1 1 27 27 LEU HD12 H 1 0.86 0.02 . 2 . . . . . . . . 4423 1 186 . 1 1 27 27 LEU HD13 H 1 0.86 0.02 . 2 . . . . . . . . 4423 1 187 . 1 1 27 27 LEU HD21 H 1 1.05 0.02 . 2 . . . . . . . . 4423 1 188 . 1 1 27 27 LEU HD22 H 1 1.05 0.02 . 2 . . . . . . . . 4423 1 189 . 1 1 27 27 LEU HD23 H 1 1.05 0.02 . 2 . . . . . . . . 4423 1 190 . 1 1 28 28 CYS H H 1 9.68 0.02 . 1 . . . . . . . . 4423 1 191 . 1 1 28 28 CYS HA H 1 4.38 0.02 . 1 . . . . . . . . 4423 1 192 . 1 1 28 28 CYS HB2 H 1 2.70 0.02 . 2 . . . . . . . . 4423 1 193 . 1 1 28 28 CYS HB3 H 1 3.03 0.02 . 2 . . . . . . . . 4423 1 194 . 1 1 28 28 CYS N N 15 118.8 0.02 . 1 . . . . . . . . 4423 1 195 . 1 1 29 29 ASN H H 1 8.14 0.02 . 1 . . . . . . . . 4423 1 196 . 1 1 29 29 ASN HA H 1 4.22 0.02 . 1 . . . . . . . . 4423 1 197 . 1 1 29 29 ASN HB2 H 1 2.66 0.02 . 2 . . . . . . . . 4423 1 198 . 1 1 29 29 ASN HB3 H 1 3.25 0.02 . 2 . . . . . . . . 4423 1 199 . 1 1 29 29 ASN HD21 H 1 7.08 0.02 . 2 . . . . . . . . 4423 1 200 . 1 1 29 29 ASN HD22 H 1 7.73 0.02 . 2 . . . . . . . . 4423 1 201 . 1 1 30 30 ALA H H 1 8.11 0.02 . 1 . . . . . . . . 4423 1 202 . 1 1 30 30 ALA HA H 1 4.15 0.02 . 1 . . . . . . . . 4423 1 203 . 1 1 30 30 ALA HB1 H 1 1.55 0.02 . 1 . . . . . . . . 4423 1 204 . 1 1 30 30 ALA HB2 H 1 1.55 0.02 . 1 . . . . . . . . 4423 1 205 . 1 1 30 30 ALA HB3 H 1 1.55 0.02 . 1 . . . . . . . . 4423 1 206 . 1 1 30 30 ALA N N 15 118.1 0.02 . 1 . . . . . . . . 4423 1 207 . 1 1 31 31 CYS H H 1 9.06 0.02 . 1 . . . . . . . . 4423 1 208 . 1 1 31 31 CYS HA H 1 4.07 0.02 . 1 . . . . . . . . 4423 1 209 . 1 1 31 31 CYS HB2 H 1 3.11 0.02 . 2 . . . . . . . . 4423 1 210 . 1 1 31 31 CYS HB3 H 1 3.27 0.02 . 2 . . . . . . . . 4423 1 211 . 1 1 31 31 CYS N N 15 120.3 0.02 . 1 . . . . . . . . 4423 1 212 . 1 1 32 32 GLY H H 1 9.26 0.02 . 1 . . . . . . . . 4423 1 213 . 1 1 32 32 GLY HA2 H 1 3.60 0.02 . 2 . . . . . . . . 4423 1 214 . 1 1 32 32 GLY HA3 H 1 4.00 0.02 . 2 . . . . . . . . 4423 1 215 . 1 1 32 32 GLY N N 15 107.8 0.02 . 1 . . . . . . . . 4423 1 216 . 1 1 33 33 LEU H H 1 8.53 0.02 . 1 . . . . . . . . 4423 1 217 . 1 1 33 33 LEU HA H 1 4.15 0.02 . 1 . . . . . . . . 4423 1 218 . 1 1 33 33 LEU HB2 H 1 1.47 0.02 . 2 . . . . . . . . 4423 1 219 . 1 1 33 33 LEU HB3 H 1 1.71 0.02 . 2 . . . . . . . . 4423 1 220 . 1 1 33 33 LEU HG H 1 1.61 0.02 . 1 . . . . . . . . 4423 1 221 . 1 1 33 33 LEU HD11 H 1 0.85 0.02 . 1 . . . . . . . . 4423 1 222 . 1 1 33 33 LEU HD12 H 1 0.85 0.02 . 1 . . . . . . . . 4423 1 223 . 1 1 33 33 LEU HD13 H 1 0.85 0.02 . 1 . . . . . . . . 4423 1 224 . 1 1 33 33 LEU HD21 H 1 0.85 0.02 . 1 . . . . . . . . 4423 1 225 . 1 1 33 33 LEU HD22 H 1 0.85 0.02 . 1 . . . . . . . . 4423 1 226 . 1 1 33 33 LEU HD23 H 1 0.85 0.02 . 1 . . . . . . . . 4423 1 227 . 1 1 34 34 TYR H H 1 7.80 0.02 . 1 . . . . . . . . 4423 1 228 . 1 1 34 34 TYR HA H 1 4.22 0.02 . 1 . . . . . . . . 4423 1 229 . 1 1 34 34 TYR HB2 H 1 3.14 0.02 . 1 . . . . . . . . 4423 1 230 . 1 1 34 34 TYR HB3 H 1 3.14 0.02 . 1 . . . . . . . . 4423 1 231 . 1 1 34 34 TYR HD1 H 1 7.20 0.02 . 1 . . . . . . . . 4423 1 232 . 1 1 34 34 TYR HD2 H 1 7.20 0.02 . 1 . . . . . . . . 4423 1 233 . 1 1 34 34 TYR HE1 H 1 6.72 0.02 . 1 . . . . . . . . 4423 1 234 . 1 1 34 34 TYR HE2 H 1 6.72 0.02 . 1 . . . . . . . . 4423 1 235 . 1 1 34 34 TYR N N 15 117.1 0.02 . 1 . . . . . . . . 4423 1 236 . 1 1 35 35 HIS H H 1 8.25 0.02 . 1 . . . . . . . . 4423 1 237 . 1 1 35 35 HIS HA H 1 4.63 0.02 . 1 . . . . . . . . 4423 1 238 . 1 1 35 35 HIS HB2 H 1 3.33 0.02 . 1 . . . . . . . . 4423 1 239 . 1 1 35 35 HIS HB3 H 1 3.33 0.02 . 1 . . . . . . . . 4423 1 240 . 1 1 35 35 HIS HD2 H 1 7.09 0.02 . 1 . . . . . . . . 4423 1 241 . 1 1 35 35 HIS HE1 H 1 8.52 0.02 . 1 . . . . . . . . 4423 1 242 . 1 1 35 35 HIS N N 15 117.2 0.02 . 1 . . . . . . . . 4423 1 243 . 1 1 36 36 LYS H H 1 8.26 0.02 . 1 . . . . . . . . 4423 1 244 . 1 1 36 36 LYS HA H 1 4.17 0.02 . 1 . . . . . . . . 4423 1 245 . 1 1 36 36 LYS HB2 H 1 1.96 0.02 . 1 . . . . . . . . 4423 1 246 . 1 1 36 36 LYS HB3 H 1 1.96 0.02 . 1 . . . . . . . . 4423 1 247 . 1 1 36 36 LYS HG2 H 1 1.44 0.02 . 2 . . . . . . . . 4423 1 248 . 1 1 36 36 LYS HG3 H 1 1.53 0.02 . 2 . . . . . . . . 4423 1 249 . 1 1 36 36 LYS HD2 H 1 1.73 0.02 . 1 . . . . . . . . 4423 1 250 . 1 1 36 36 LYS HD3 H 1 1.73 0.02 . 1 . . . . . . . . 4423 1 251 . 1 1 36 36 LYS HE2 H 1 3.03 0.02 . 1 . . . . . . . . 4423 1 252 . 1 1 36 36 LYS HE3 H 1 3.03 0.02 . 1 . . . . . . . . 4423 1 253 . 1 1 36 36 LYS N N 15 120.0 0.02 . 1 . . . . . . . . 4423 1 254 . 1 1 37 37 MET H H 1 8.15 0.02 . 1 . . . . . . . . 4423 1 255 . 1 1 37 37 MET HA H 1 4.38 0.02 . 1 . . . . . . . . 4423 1 256 . 1 1 37 37 MET HB2 H 1 1.98 0.02 . 2 . . . . . . . . 4423 1 257 . 1 1 37 37 MET HB3 H 1 2.04 0.02 . 2 . . . . . . . . 4423 1 258 . 1 1 37 37 MET HG2 H 1 2.56 0.02 . 2 . . . . . . . . 4423 1 259 . 1 1 37 37 MET HG3 H 1 2.63 0.02 . 2 . . . . . . . . 4423 1 260 . 1 1 37 37 MET HE1 H 1 2.06 0.02 . 1 . . . . . . . . 4423 1 261 . 1 1 37 37 MET HE2 H 1 2.06 0.02 . 1 . . . . . . . . 4423 1 262 . 1 1 37 37 MET HE3 H 1 2.06 0.02 . 1 . . . . . . . . 4423 1 263 . 1 1 37 37 MET N N 15 115.1 0.02 . 1 . . . . . . . . 4423 1 264 . 1 1 38 38 ASN H H 1 8.28 0.02 . 1 . . . . . . . . 4423 1 265 . 1 1 38 38 ASN HA H 1 4.76 0.02 . 1 . . . . . . . . 4423 1 266 . 1 1 38 38 ASN HB2 H 1 2.46 0.02 . 2 . . . . . . . . 4423 1 267 . 1 1 38 38 ASN HB3 H 1 2.68 0.02 . 2 . . . . . . . . 4423 1 268 . 1 1 38 38 ASN HD21 H 1 6.88 0.02 . 1 . . . . . . . . 4423 1 269 . 1 1 38 38 ASN HD22 H 1 6.88 0.02 . 1 . . . . . . . . 4423 1 270 . 1 1 38 38 ASN N N 15 114.0 0.02 . 1 . . . . . . . . 4423 1 271 . 1 1 39 39 GLY H H 1 8.43 0.02 . 1 . . . . . . . . 4423 1 272 . 1 1 39 39 GLY HA2 H 1 3.67 0.02 . 2 . . . . . . . . 4423 1 273 . 1 1 39 39 GLY HA3 H 1 3.96 0.02 . 2 . . . . . . . . 4423 1 274 . 1 1 39 39 GLY N N 15 107.8 0.02 . 1 . . . . . . . . 4423 1 275 . 1 1 40 40 GLN H H 1 7.51 0.02 . 1 . . . . . . . . 4423 1 276 . 1 1 40 40 GLN HA H 1 4.52 0.02 . 1 . . . . . . . . 4423 1 277 . 1 1 40 40 GLN HB2 H 1 1.92 0.02 . 2 . . . . . . . . 4423 1 278 . 1 1 40 40 GLN HB3 H 1 2.27 0.02 . 2 . . . . . . . . 4423 1 279 . 1 1 40 40 GLN HG2 H 1 2.37 0.02 . 1 . . . . . . . . 4423 1 280 . 1 1 40 40 GLN HG3 H 1 2.37 0.02 . 1 . . . . . . . . 4423 1 281 . 1 1 40 40 GLN HE21 H 1 6.93 0.02 . 2 . . . . . . . . 4423 1 282 . 1 1 40 40 GLN HE22 H 1 7.60 0.02 . 2 . . . . . . . . 4423 1 283 . 1 1 41 41 ASN H H 1 8.69 0.02 . 1 . . . . . . . . 4423 1 284 . 1 1 41 41 ASN HA H 1 4.85 0.02 . 1 . . . . . . . . 4423 1 285 . 1 1 41 41 ASN HB2 H 1 2.71 0.02 . 2 . . . . . . . . 4423 1 286 . 1 1 41 41 ASN HB3 H 1 2.79 0.02 . 2 . . . . . . . . 4423 1 287 . 1 1 41 41 ASN HD21 H 1 7.04 0.02 . 2 . . . . . . . . 4423 1 288 . 1 1 41 41 ASN HD22 H 1 7.77 0.02 . 2 . . . . . . . . 4423 1 289 . 1 1 41 41 ASN N N 15 116.8 0.02 . 1 . . . . . . . . 4423 1 290 . 1 1 42 42 ARG H H 1 8.79 0.02 . 1 . . . . . . . . 4423 1 291 . 1 1 42 42 ARG HB2 H 1 1.39 0.02 . 2 . . . . . . . . 4423 1 292 . 1 1 42 42 ARG HB3 H 1 1.79 0.02 . 2 . . . . . . . . 4423 1 293 . 1 1 42 42 ARG HG2 H 1 1.19 0.02 . 2 . . . . . . . . 4423 1 294 . 1 1 42 42 ARG HG3 H 1 1.48 0.02 . 2 . . . . . . . . 4423 1 295 . 1 1 42 42 ARG HD2 H 1 3.03 0.02 . 2 . . . . . . . . 4423 1 296 . 1 1 42 42 ARG HD3 H 1 3.28 0.02 . 2 . . . . . . . . 4423 1 297 . 1 1 42 42 ARG HE H 1 7.52 0.02 . 1 . . . . . . . . 4423 1 298 . 1 1 42 42 ARG N N 15 122.4 0.02 . 1 . . . . . . . . 4423 1 299 . 1 1 43 43 PRO HA H 1 4.39 0.02 . 1 . . . . . . . . 4423 1 300 . 1 1 43 43 PRO HB2 H 1 1.86 0.02 . 2 . . . . . . . . 4423 1 301 . 1 1 43 43 PRO HB3 H 1 2.26 0.02 . 2 . . . . . . . . 4423 1 302 . 1 1 43 43 PRO HG2 H 1 1.99 0.02 . 1 . . . . . . . . 4423 1 303 . 1 1 43 43 PRO HG3 H 1 1.99 0.02 . 1 . . . . . . . . 4423 1 304 . 1 1 43 43 PRO HD2 H 1 3.27 0.02 . 2 . . . . . . . . 4423 1 305 . 1 1 43 43 PRO HD3 H 1 3.74 0.02 . 2 . . . . . . . . 4423 1 306 . 1 1 44 44 LEU H H 1 8.41 0.02 . 1 . . . . . . . . 4423 1 307 . 1 1 44 44 LEU HA H 1 4.37 0.02 . 1 . . . . . . . . 4423 1 308 . 1 1 44 44 LEU HB2 H 1 1.53 0.02 . 2 . . . . . . . . 4423 1 309 . 1 1 44 44 LEU HB3 H 1 1.62 0.02 . 2 . . . . . . . . 4423 1 310 . 1 1 44 44 LEU HG H 1 1.65 0.02 . 1 . . . . . . . . 4423 1 311 . 1 1 44 44 LEU HD11 H 1 0.80 0.02 . 2 . . . . . . . . 4423 1 312 . 1 1 44 44 LEU HD12 H 1 0.80 0.02 . 2 . . . . . . . . 4423 1 313 . 1 1 44 44 LEU HD13 H 1 0.80 0.02 . 2 . . . . . . . . 4423 1 314 . 1 1 44 44 LEU HD21 H 1 0.91 0.02 . 2 . . . . . . . . 4423 1 315 . 1 1 44 44 LEU HD22 H 1 0.91 0.02 . 2 . . . . . . . . 4423 1 316 . 1 1 44 44 LEU HD23 H 1 0.91 0.02 . 2 . . . . . . . . 4423 1 317 . 1 1 44 44 LEU N N 15 121.2 0.02 . 1 . . . . . . . . 4423 1 318 . 1 1 45 45 ILE H H 1 8.16 0.02 . 1 . . . . . . . . 4423 1 319 . 1 1 45 45 ILE HA H 1 4.19 0.02 . 1 . . . . . . . . 4423 1 320 . 1 1 45 45 ILE HB H 1 1.88 0.02 . 1 . . . . . . . . 4423 1 321 . 1 1 45 45 ILE HG12 H 1 1.19 0.02 . 2 . . . . . . . . 4423 1 322 . 1 1 45 45 ILE HG13 H 1 1.47 0.02 . 2 . . . . . . . . 4423 1 323 . 1 1 45 45 ILE HG21 H 1 0.92 0.02 . 1 . . . . . . . . 4423 1 324 . 1 1 45 45 ILE HG22 H 1 0.92 0.02 . 1 . . . . . . . . 4423 1 325 . 1 1 45 45 ILE HG23 H 1 0.92 0.02 . 1 . . . . . . . . 4423 1 326 . 1 1 45 45 ILE HD11 H 1 0.85 0.02 . 1 . . . . . . . . 4423 1 327 . 1 1 45 45 ILE HD12 H 1 0.85 0.02 . 1 . . . . . . . . 4423 1 328 . 1 1 45 45 ILE HD13 H 1 0.85 0.02 . 1 . . . . . . . . 4423 1 329 . 1 1 45 45 ILE N N 15 121.3 0.02 . 1 . . . . . . . . 4423 1 330 . 1 1 46 46 ARG H H 1 8.08 0.02 . 1 . . . . . . . . 4423 1 331 . 1 1 46 46 ARG HA H 1 4.21 0.02 . 1 . . . . . . . . 4423 1 332 . 1 1 46 46 ARG HB2 H 1 1.72 0.02 . 2 . . . . . . . . 4423 1 333 . 1 1 46 46 ARG HB3 H 1 1.85 0.02 . 2 . . . . . . . . 4423 1 334 . 1 1 46 46 ARG HG2 H 1 1.58 0.02 . 1 . . . . . . . . 4423 1 335 . 1 1 46 46 ARG HG3 H 1 1.58 0.02 . 1 . . . . . . . . 4423 1 336 . 1 1 46 46 ARG HD2 H 1 3.19 0.02 . 1 . . . . . . . . 4423 1 337 . 1 1 46 46 ARG HD3 H 1 3.19 0.02 . 1 . . . . . . . . 4423 1 338 . 1 1 46 46 ARG HE H 1 7.24 0.02 . 1 . . . . . . . . 4423 1 339 . 1 1 46 46 ARG N N 15 129.3 0.02 . 1 . . . . . . . . 4423 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_set_1 _Coupling_constant_list.Entry_ID 4423 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H . _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4423 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 4 4 ALA H H 1 . . 1 1 4 4 ALA HA H 1 . 5.8 . . 0.1 . . . . . . . . . . . 4423 1 2 3JHNHA . 1 1 6 6 GLU H H 1 . . 1 1 6 6 GLU HA H 1 . 9.8 . . 1.1 . . . . . . . . . . . 4423 1 3 3JHNHA . 1 1 7 7 CYS H H 1 . . 1 1 7 7 CYS HA H 1 . 0.7 . . 8.9 . . . . . . . . . . . 4423 1 4 3JHNHA . 1 1 8 8 VAL H H 1 . . 1 1 8 8 VAL HA H 1 . 1.3 . . 5.5 . . . . . . . . . . . 4423 1 5 3JHNHA . 1 1 9 9 ASN H H 1 . . 1 1 9 9 ASN HA H 1 . 9.3 . . 0.1 . . . . . . . . . . . 4423 1 6 3JHNHA . 1 1 10 10 CYS H H 1 . . 1 1 10 10 CYS HA H 1 . 8.8 . . 0.1 . . . . . . . . . . . 4423 1 7 3JHNHA . 1 1 12 12 ALA H H 1 . . 1 1 12 12 ALA HA H 1 . 2.2 . . 2.5 . . . . . . . . . . . 4423 1 8 3JHNHA . 1 1 13 13 THR H H 1 . . 1 1 13 13 THR HA H 1 . 9.7 . . 0.2 . . . . . . . . . . . 4423 1 9 3JHNHA . 1 1 14 14 ALA H H 1 . . 1 1 14 14 ALA HA H 1 . 8.3 . . 0.6 . . . . . . . . . . . 4423 1 10 3JHNHA . 1 1 20 20 ARG H H 1 . . 1 1 20 20 ARG HA H 1 . 8.1 . . 0.1 . . . . . . . . . . . 4423 1 11 3JHNHA . 1 1 22 22 ARG H H 1 . . 1 1 22 22 ARG HA H 1 . 3.5 . . 0.1 . . . . . . . . . . . 4423 1 12 3JHNHA . 1 1 23 23 THR H H 1 . . 1 1 23 23 THR HA H 1 . 8.9 . . 0.1 . . . . . . . . . . . 4423 1 13 3JHNHA . 1 1 28 28 CYS H H 1 . . 1 1 28 28 CYS HA H 1 . 9.4 . . 1.8 . . . . . . . . . . . 4423 1 14 3JHNHA . 1 1 30 30 ALA H H 1 . . 1 1 30 30 ALA HA H 1 . 4.6 . . 1.5 . . . . . . . . . . . 4423 1 15 3JHNHA . 1 1 31 31 CYS H H 1 . . 1 1 31 31 CYS HA H 1 . 4.6 . . 1.2 . . . . . . . . . . . 4423 1 16 3JHNHA . 1 1 34 34 TYR H H 1 . . 1 1 34 34 TYR HA H 1 . 4.8 . . 0.1 . . . . . . . . . . . 4423 1 17 3JHNHA . 1 1 35 35 HIS H H 1 . . 1 1 35 35 HIS HA H 1 . 5.5 . . 0.1 . . . . . . . . . . . 4423 1 18 3JHNHA . 1 1 36 36 LYS H H 1 . . 1 1 36 36 LYS HA H 1 . 4.8 . . 0.1 . . . . . . . . . . . 4423 1 19 3JHNHA . 1 1 40 40 GLN H H 1 . . 1 1 40 40 GLN HA H 1 . 4.3 . . 0.6 . . . . . . . . . . . 4423 1 20 3JHNHA . 1 1 45 45 ILE H H 1 . . 1 1 45 45 ILE HA H 1 . 8.4 . . 0.1 . . . . . . . . . . . 4423 1 stop_ save_