data_39 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 39 _Entry.Title ; Sequence-specific 1H-NMR assignments in rat-liver metallothionein-2 ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Erich Worgotter . . . 39 2 Gerhard Wagner . . . 39 3 Milan Vasak . . . 39 4 Jeremias Kagi . H.R. . 39 5 Kurt Wuthrich . . . 39 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 39 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 244 39 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 7 . . 2010-06-10 . revision BMRB 'Complete natural source information' 39 6 . . 2008-07-10 . revision BMRB 'Updating non-standard residue' 39 5 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 39 4 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 39 3 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 39 2 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 39 1 . . 2008-03-24 . original author . 39 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 39 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Worgotter, Erich, Wagner, Gerhard, Vasak, Milan, Kagi, Jeremias H.R., Wuthrich, Kurt, "Sequence-specific 1H-NMR assignments in rat-liver metallothionein-2," Eur. J. Biochem. 167, 457-466 (1987). ; _Citation.Title 'Sequence-specific 1H-NMR assignments in rat-liver metallothionein-2' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 167 _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 457 _Citation.Page_last 466 _Citation.Year 1987 _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 Erich Worgotter . . . 39 1 2 Gerhard Wagner . . . 39 1 3 Milan Vasak . . . 39 1 4 Jeremias Kagi . H.R. . 39 1 5 Kurt Wuthrich . . . 39 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_metallothionein-2 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_metallothionein-2 _Assembly.Entry_ID 39 _Assembly.ID 1 _Assembly.Name metallothionein-2 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 metallothionein-2 1 $metallothionein-2 . . . . . . . . . 39 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID metallothionein-2 system 39 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_metallothionein-2 _Entity.Sf_category entity _Entity.Sf_framecode metallothionein-2 _Entity.Entry_ID 39 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name metallothionein-2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XMDPNCSCATDGSCSCAGSC KCKQCKKTSCKKSCCSCCPV GCAKCSQGCICKEASDKCSC CA ; _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 62 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 4MT2 . "Comparison Of The Nmr Solution Structure And The X-ray Crystal Structure Of Rat Metallothionein-2" . . . . . 98.39 62 98.36 98.36 7.10e-26 . . . . 39 1 2 no GB AAA41640 . "metallothionein 2 [Rattus norvegicus]" . . . . . 98.39 61 98.36 98.36 6.93e-26 . . . . 39 1 3 no GB AAI68768 . "Mt2A protein [Rattus norvegicus]" . . . . . 98.39 61 98.36 98.36 6.93e-26 . . . . 39 1 4 no PRF 1615345A . "metallothionein II" . . . . . 98.39 61 98.36 98.36 6.93e-26 . . . . 39 1 5 no REF NP_001131036 . "metallothionein 2A [Rattus norvegicus]" . . . . . 98.39 61 98.36 98.36 6.93e-26 . . . . 39 1 6 no SP P04355 . "RecName: Full=Metallothionein-2; Short=MT-2; AltName: Full=Metallothionein-II; Short=MT-II" . . . . . 98.39 61 98.36 98.36 6.93e-26 . . . . 39 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID metallothionein-2 common 39 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 . ACE . 39 1 2 . MET . 39 1 3 . ASP . 39 1 4 . PRO . 39 1 5 . ASN . 39 1 6 . CYS . 39 1 7 . SER . 39 1 8 . CYS . 39 1 9 . ALA . 39 1 10 . THR . 39 1 11 . ASP . 39 1 12 . GLY . 39 1 13 . SER . 39 1 14 . CYS . 39 1 15 . SER . 39 1 16 . CYS . 39 1 17 . ALA . 39 1 18 . GLY . 39 1 19 . SER . 39 1 20 . CYS . 39 1 21 . LYS . 39 1 22 . CYS . 39 1 23 . LYS . 39 1 24 . GLN . 39 1 25 . CYS . 39 1 26 . LYS . 39 1 27 . LYS . 39 1 28 . THR . 39 1 29 . SER . 39 1 30 . CYS . 39 1 31 . LYS . 39 1 32 . LYS . 39 1 33 . SER . 39 1 34 . CYS . 39 1 35 . CYS . 39 1 36 . SER . 39 1 37 . CYS . 39 1 38 . CYS . 39 1 39 . PRO . 39 1 40 . VAL . 39 1 41 . GLY . 39 1 42 . CYS . 39 1 43 . ALA . 39 1 44 . LYS . 39 1 45 . CYS . 39 1 46 . SER . 39 1 47 . GLN . 39 1 48 . GLY . 39 1 49 . CYS . 39 1 50 . ILE . 39 1 51 . CYS . 39 1 52 . LYS . 39 1 53 . GLU . 39 1 54 . ALA . 39 1 55 . SER . 39 1 56 . ASP . 39 1 57 . LYS . 39 1 58 . CYS . 39 1 59 . SER . 39 1 60 . CYS . 39 1 61 . CYS . 39 1 62 . ALA . 39 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 . ACE 1 1 39 1 . MET 2 2 39 1 . ASP 3 3 39 1 . PRO 4 4 39 1 . ASN 5 5 39 1 . CYS 6 6 39 1 . SER 7 7 39 1 . CYS 8 8 39 1 . ALA 9 9 39 1 . THR 10 10 39 1 . ASP 11 11 39 1 . GLY 12 12 39 1 . SER 13 13 39 1 . CYS 14 14 39 1 . SER 15 15 39 1 . CYS 16 16 39 1 . ALA 17 17 39 1 . GLY 18 18 39 1 . SER 19 19 39 1 . CYS 20 20 39 1 . LYS 21 21 39 1 . CYS 22 22 39 1 . LYS 23 23 39 1 . GLN 24 24 39 1 . CYS 25 25 39 1 . LYS 26 26 39 1 . LYS 27 27 39 1 . THR 28 28 39 1 . SER 29 29 39 1 . CYS 30 30 39 1 . LYS 31 31 39 1 . LYS 32 32 39 1 . SER 33 33 39 1 . CYS 34 34 39 1 . CYS 35 35 39 1 . SER 36 36 39 1 . CYS 37 37 39 1 . CYS 38 38 39 1 . PRO 39 39 39 1 . VAL 40 40 39 1 . GLY 41 41 39 1 . CYS 42 42 39 1 . ALA 43 43 39 1 . LYS 44 44 39 1 . CYS 45 45 39 1 . SER 46 46 39 1 . GLN 47 47 39 1 . GLY 48 48 39 1 . CYS 49 49 39 1 . ILE 50 50 39 1 . CYS 51 51 39 1 . LYS 52 52 39 1 . GLU 53 53 39 1 . ALA 54 54 39 1 . SER 55 55 39 1 . ASP 56 56 39 1 . LYS 57 57 39 1 . CYS 58 58 39 1 . SER 59 59 39 1 . CYS 60 60 39 1 . CYS 61 61 39 1 . ALA 62 62 39 1 stop_ save_ save_entity_ACE _Entity.Sf_category entity _Entity.Sf_framecode entity_ACE _Entity.Entry_ID 39 _Entity.ID 2 _Entity.BMRB_code ACE _Entity.Name 'ACETYL GROUP' _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ACE _Entity.Nonpolymer_comp_label $chem_comp_ACE _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 44.053 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ACETYL GROUP' BMRB 39 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ACETYL GROUP' BMRB 39 2 ACE 'Three letter code' 39 2 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 1 ACE . 39 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 ACE C 39 2 2 1 ACE CH3 39 2 3 1 ACE H 39 2 4 1 ACE H1 39 2 5 1 ACE H2 39 2 6 1 ACE H3 39 2 7 1 ACE O 39 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 39 _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 $metallothionein-2 . 10116 organism . 'Rattus norvegicus' 'Norway rat' . . Eukaryota Metazoa Rattus norvegicus generic . . . liver . . . . . . . . . . . . . . . . 39 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 39 _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 $metallothionein-2 . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 39 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 39 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _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 EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 CC=O SMILES CACTVS 3.341 39 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 39 ACE CC=O SMILES_CANONICAL CACTVS 3.341 39 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 39 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 39 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 39 ACE O=CC SMILES ACDLabs 10.04 39 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 39 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 39 ACE 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 C C C C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 39 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 39 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 39 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 39 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 39 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 39 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 39 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . 39 ACE 2 . SING C CH3 no N 2 . 39 ACE 3 . SING C H no N 3 . 39 ACE 4 . SING CH3 H1 no N 4 . 39 ACE 5 . SING CH3 H2 no N 5 . 39 ACE 6 . SING CH3 H3 no N 6 . 39 ACE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 39 _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 39 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 . na 39 1 temperature 298 . K 39 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 39 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 39 _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 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 39 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 39 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 39 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 39 _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 . TSP . . . . . ppm 0 . . . . . . . . . . . . 39 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 39 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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_one . 39 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 ACE H21 H 1 2.05 . . 1 . . . . . . . . 39 1 2 . 1 1 1 1 ACE H22 H 1 2.05 . . 1 . . . . . . . . 39 1 3 . 1 1 1 1 ACE H23 H 1 2.05 . . 1 . . . . . . . . 39 1 4 . 1 1 2 2 MET H H 1 8.32 . . 1 . . . . . . . . 39 1 5 . 1 1 2 2 MET HA H 1 4.43 . . 1 . . . . . . . . 39 1 6 . 1 1 2 2 MET HB2 H 1 2.07 . . 2 . . . . . . . . 39 1 7 . 1 1 2 2 MET HB3 H 1 1.95 . . 2 . . . . . . . . 39 1 8 . 1 1 2 2 MET HG2 H 1 2.59 . . 1 . . . . . . . . 39 1 9 . 1 1 2 2 MET HG3 H 1 2.59 . . 1 . . . . . . . . 39 1 10 . 1 1 2 2 MET HE1 H 1 2.11 . . 1 . . . . . . . . 39 1 11 . 1 1 2 2 MET HE2 H 1 2.11 . . 1 . . . . . . . . 39 1 12 . 1 1 2 2 MET HE3 H 1 2.11 . . 1 . . . . . . . . 39 1 13 . 1 1 3 3 ASP HA H 1 4.92 . . 1 . . . . . . . . 39 1 14 . 1 1 3 3 ASP HB2 H 1 2.6 . . 2 . . . . . . . . 39 1 15 . 1 1 3 3 ASP HB3 H 1 3.18 . . 2 . . . . . . . . 39 1 16 . 1 1 4 4 PRO HA H 1 4.4 . . 1 . . . . . . . . 39 1 17 . 1 1 4 4 PRO HB2 H 1 1.95 . . 2 . . . . . . . . 39 1 18 . 1 1 4 4 PRO HB3 H 1 2.33 . . 2 . . . . . . . . 39 1 19 . 1 1 4 4 PRO HG2 H 1 1.95 . . 2 . . . . . . . . 39 1 20 . 1 1 4 4 PRO HG3 H 1 2.05 . . 2 . . . . . . . . 39 1 21 . 1 1 4 4 PRO HD2 H 1 3.9 . . 1 . . . . . . . . 39 1 22 . 1 1 4 4 PRO HD3 H 1 3.9 . . 1 . . . . . . . . 39 1 23 . 1 1 5 5 ASN HA H 1 4.74 . . 1 . . . . . . . . 39 1 24 . 1 1 5 5 ASN HB2 H 1 2.78 . . 2 . . . . . . . . 39 1 25 . 1 1 5 5 ASN HB3 H 1 2.95 . . 2 . . . . . . . . 39 1 26 . 1 1 5 5 ASN HD21 H 1 7.07 . . 2 . . . . . . . . 39 1 27 . 1 1 5 5 ASN HD22 H 1 8 . . 2 . . . . . . . . 39 1 28 . 1 1 6 6 CYS H H 1 7.53 . . 1 . . . . . . . . 39 1 29 . 1 1 6 6 CYS HA H 1 5.36 . . 1 . . . . . . . . 39 1 30 . 1 1 6 6 CYS HB2 H 1 3.36 . . 2 . . . . . . . . 39 1 31 . 1 1 6 6 CYS HB3 H 1 2.87 . . 2 . . . . . . . . 39 1 32 . 1 1 7 7 SER H H 1 8.7 . . 1 . . . . . . . . 39 1 33 . 1 1 7 7 SER HA H 1 4.8 . . 1 . . . . . . . . 39 1 34 . 1 1 7 7 SER HB2 H 1 3.9 . . 2 . . . . . . . . 39 1 35 . 1 1 7 7 SER HB3 H 1 4.19 . . 2 . . . . . . . . 39 1 36 . 1 1 8 8 CYS H H 1 8.52 . . 1 . . . . . . . . 39 1 37 . 1 1 8 8 CYS HA H 1 4.27 . . 1 . . . . . . . . 39 1 38 . 1 1 8 8 CYS HB2 H 1 3.04 . . 2 . . . . . . . . 39 1 39 . 1 1 8 8 CYS HB3 H 1 2.9 . . 2 . . . . . . . . 39 1 40 . 1 1 9 9 ALA H H 1 8.76 . . 1 . . . . . . . . 39 1 41 . 1 1 9 9 ALA HA H 1 4.48 . . 1 . . . . . . . . 39 1 42 . 1 1 9 9 ALA HB1 H 1 1.49 . . 1 . . . . . . . . 39 1 43 . 1 1 9 9 ALA HB2 H 1 1.49 . . 1 . . . . . . . . 39 1 44 . 1 1 9 9 ALA HB3 H 1 1.49 . . 1 . . . . . . . . 39 1 45 . 1 1 10 10 THR HA H 1 4.45 . . 1 . . . . . . . . 39 1 46 . 1 1 10 10 THR HB H 1 4.54 . . 1 . . . . . . . . 39 1 47 . 1 1 10 10 THR HG21 H 1 1.24 . . 1 . . . . . . . . 39 1 48 . 1 1 10 10 THR HG22 H 1 1.24 . . 1 . . . . . . . . 39 1 49 . 1 1 10 10 THR HG23 H 1 1.24 . . 1 . . . . . . . . 39 1 50 . 1 1 11 11 ASP H H 1 7.96 . . 1 . . . . . . . . 39 1 51 . 1 1 11 11 ASP HA H 1 4.67 . . 1 . . . . . . . . 39 1 52 . 1 1 11 11 ASP HB2 H 1 2.68 . . 2 . . . . . . . . 39 1 53 . 1 1 11 11 ASP HB3 H 1 2.99 . . 2 . . . . . . . . 39 1 54 . 1 1 12 12 GLY H H 1 8.4 . . 1 . . . . . . . . 39 1 55 . 1 1 12 12 GLY HA2 H 1 3.89 . . 2 . . . . . . . . 39 1 56 . 1 1 12 12 GLY HA3 H 1 4.26 . . 2 . . . . . . . . 39 1 57 . 1 1 13 13 SER H H 1 8.16 . . 1 . . . . . . . . 39 1 58 . 1 1 13 13 SER HA H 1 4.42 . . 1 . . . . . . . . 39 1 59 . 1 1 13 13 SER HB2 H 1 3.81 . . 2 . . . . . . . . 39 1 60 . 1 1 13 13 SER HB3 H 1 3.95 . . 2 . . . . . . . . 39 1 61 . 1 1 14 14 CYS H H 1 8.1 . . 1 . . . . . . . . 39 1 62 . 1 1 14 14 CYS HA H 1 4.45 . . 1 . . . . . . . . 39 1 63 . 1 1 15 15 SER HA H 1 4.78 . . 1 . . . . . . . . 39 1 64 . 1 1 16 16 CYS H H 1 8.6 . . 1 . . . . . . . . 39 1 65 . 1 1 16 16 CYS HA H 1 4.41 . . 1 . . . . . . . . 39 1 66 . 1 1 16 16 CYS HB2 H 1 3.32 . . 2 . . . . . . . . 39 1 67 . 1 1 16 16 CYS HB3 H 1 3.05 . . 2 . . . . . . . . 39 1 68 . 1 1 17 17 ALA H H 1 8.1 . . 1 . . . . . . . . 39 1 69 . 1 1 17 17 ALA HA H 1 4.12 . . 1 . . . . . . . . 39 1 70 . 1 1 17 17 ALA HB1 H 1 1.4 . . 1 . . . . . . . . 39 1 71 . 1 1 17 17 ALA HB2 H 1 1.4 . . 1 . . . . . . . . 39 1 72 . 1 1 17 17 ALA HB3 H 1 1.4 . . 1 . . . . . . . . 39 1 73 . 1 1 18 18 GLY HA2 H 1 3.86 . . 2 . . . . . . . . 39 1 74 . 1 1 18 18 GLY HA3 H 1 4.14 . . 2 . . . . . . . . 39 1 75 . 1 1 19 19 SER HA H 1 4.55 . . 1 . . . . . . . . 39 1 76 . 1 1 20 20 CYS H H 1 8.22 . . 1 . . . . . . . . 39 1 77 . 1 1 20 20 CYS HA H 1 4.34 . . 1 . . . . . . . . 39 1 78 . 1 1 20 20 CYS HB2 H 1 3.14 . . 2 . . . . . . . . 39 1 79 . 1 1 20 20 CYS HB3 H 1 2.95 . . 2 . . . . . . . . 39 1 80 . 1 1 21 21 LYS H H 1 9.04 . . 1 . . . . . . . . 39 1 81 . 1 1 21 21 LYS HA H 1 4.66 . . 1 . . . . . . . . 39 1 82 . 1 1 21 21 LYS HB2 H 1 1.78 . . 2 . . . . . . . . 39 1 83 . 1 1 21 21 LYS HB3 H 1 2.12 . . 2 . . . . . . . . 39 1 84 . 1 1 22 22 CYS H H 1 8.62 . . 1 . . . . . . . . 39 1 85 . 1 1 22 22 CYS HA H 1 4.05 . . 1 . . . . . . . . 39 1 86 . 1 1 22 22 CYS HB2 H 1 3.65 . . 2 . . . . . . . . 39 1 87 . 1 1 22 22 CYS HB3 H 1 3 . . 2 . . . . . . . . 39 1 88 . 1 1 23 23 LYS HA H 1 4.12 . . 1 . . . . . . . . 39 1 89 . 1 1 24 24 GLN H H 1 8.89 . . 1 . . . . . . . . 39 1 90 . 1 1 24 24 GLN HA H 1 4.39 . . 1 . . . . . . . . 39 1 91 . 1 1 24 24 GLN HB2 H 1 1.78 . . 2 . . . . . . . . 39 1 92 . 1 1 24 24 GLN HB3 H 1 1.95 . . 2 . . . . . . . . 39 1 93 . 1 1 24 24 GLN HG2 H 1 2.21 . . 1 . . . . . . . . 39 1 94 . 1 1 24 24 GLN HG3 H 1 2.21 . . 1 . . . . . . . . 39 1 95 . 1 1 24 24 GLN HE21 H 1 6.9 . . 2 . . . . . . . . 39 1 96 . 1 1 24 24 GLN HE22 H 1 7.6 . . 2 . . . . . . . . 39 1 97 . 1 1 25 25 CYS H H 1 8.87 . . 1 . . . . . . . . 39 1 98 . 1 1 25 25 CYS HA H 1 4.24 . . 1 . . . . . . . . 39 1 99 . 1 1 25 25 CYS HB2 H 1 2.86 . . 2 . . . . . . . . 39 1 100 . 1 1 25 25 CYS HB3 H 1 3.08 . . 2 . . . . . . . . 39 1 101 . 1 1 26 26 LYS H H 1 9.41 . . 1 . . . . . . . . 39 1 102 . 1 1 26 26 LYS HA H 1 4.38 . . 1 . . . . . . . . 39 1 103 . 1 1 27 27 LYS H H 1 8.61 . . 1 . . . . . . . . 39 1 104 . 1 1 27 27 LYS HA H 1 4.22 . . 1 . . . . . . . . 39 1 105 . 1 1 27 27 LYS HB2 H 1 3.02 . . 2 . . . . . . . . 39 1 106 . 1 1 27 27 LYS HB3 H 1 3.17 . . 2 . . . . . . . . 39 1 107 . 1 1 28 28 THR HA H 1 4.04 . . 1 . . . . . . . . 39 1 108 . 1 1 28 28 THR HB H 1 4.3 . . 1 . . . . . . . . 39 1 109 . 1 1 28 28 THR HG21 H 1 1.32 . . 1 . . . . . . . . 39 1 110 . 1 1 28 28 THR HG22 H 1 1.32 . . 1 . . . . . . . . 39 1 111 . 1 1 28 28 THR HG23 H 1 1.32 . . 1 . . . . . . . . 39 1 112 . 1 1 29 29 SER HA H 1 4.25 . . 1 . . . . . . . . 39 1 113 . 1 1 29 29 SER HB2 H 1 3.94 . . 2 . . . . . . . . 39 1 114 . 1 1 29 29 SER HB3 H 1 4.04 . . 2 . . . . . . . . 39 1 115 . 1 1 30 30 CYS H H 1 7.4 . . 1 . . . . . . . . 39 1 116 . 1 1 30 30 CYS HA H 1 4.39 . . 1 . . . . . . . . 39 1 117 . 1 1 30 30 CYS HB2 H 1 2.86 . . 2 . . . . . . . . 39 1 118 . 1 1 30 30 CYS HB3 H 1 3.11 . . 2 . . . . . . . . 39 1 119 . 1 1 31 31 LYS H H 1 7.58 . . 1 . . . . . . . . 39 1 120 . 1 1 31 31 LYS HA H 1 4.36 . . 1 . . . . . . . . 39 1 121 . 1 1 32 32 LYS H H 1 8.33 . . 1 . . . . . . . . 39 1 122 . 1 1 32 32 LYS HA H 1 4.52 . . 1 . . . . . . . . 39 1 123 . 1 1 33 33 SER HA H 1 4.45 . . 1 . . . . . . . . 39 1 124 . 1 1 33 33 SER HB2 H 1 3.93 . . 2 . . . . . . . . 39 1 125 . 1 1 33 33 SER HB3 H 1 4.05 . . 2 . . . . . . . . 39 1 126 . 1 1 34 34 CYS H H 1 8.19 . . 1 . . . . . . . . 39 1 127 . 1 1 34 34 CYS HA H 1 4.47 . . 1 . . . . . . . . 39 1 128 . 1 1 34 34 CYS HB2 H 1 3.15 . . 2 . . . . . . . . 39 1 129 . 1 1 34 34 CYS HB3 H 1 3.29 . . 2 . . . . . . . . 39 1 130 . 1 1 35 35 CYS H H 1 8.33 . . 1 . . . . . . . . 39 1 131 . 1 1 35 35 CYS HA H 1 5.09 . . 1 . . . . . . . . 39 1 132 . 1 1 36 36 SER HA H 1 4.42 . . 1 . . . . . . . . 39 1 133 . 1 1 36 36 SER HB2 H 1 3.88 . . 2 . . . . . . . . 39 1 134 . 1 1 36 36 SER HB3 H 1 4 . . 2 . . . . . . . . 39 1 135 . 1 1 37 37 CYS H H 1 8.55 . . 1 . . . . . . . . 39 1 136 . 1 1 37 37 CYS HA H 1 4.53 . . 1 . . . . . . . . 39 1 137 . 1 1 37 37 CYS HB2 H 1 2.83 . . 2 . . . . . . . . 39 1 138 . 1 1 37 37 CYS HB3 H 1 3.23 . . 2 . . . . . . . . 39 1 139 . 1 1 38 38 CYS H H 1 7.26 . . 1 . . . . . . . . 39 1 140 . 1 1 38 38 CYS HA H 1 5.16 . . 1 . . . . . . . . 39 1 141 . 1 1 39 39 PRO HA H 1 4.71 . . 1 . . . . . . . . 39 1 142 . 1 1 39 39 PRO HB2 H 1 2.07 . . 2 . . . . . . . . 39 1 143 . 1 1 39 39 PRO HB3 H 1 2.33 . . 2 . . . . . . . . 39 1 144 . 1 1 39 39 PRO HG2 H 1 1.86 . . 2 . . . . . . . . 39 1 145 . 1 1 39 39 PRO HG3 H 1 2.09 . . 2 . . . . . . . . 39 1 146 . 1 1 39 39 PRO HD2 H 1 3.78 . . 2 . . . . . . . . 39 1 147 . 1 1 39 39 PRO HD3 H 1 3.83 . . 2 . . . . . . . . 39 1 148 . 1 1 40 40 VAL H H 1 8.49 . . 1 . . . . . . . . 39 1 149 . 1 1 40 40 VAL HA H 1 3.82 . . 1 . . . . . . . . 39 1 150 . 1 1 40 40 VAL HB H 1 1.95 . . 1 . . . . . . . . 39 1 151 . 1 1 40 40 VAL HG11 H 1 .92 . . 2 . . . . . . . . 39 1 152 . 1 1 40 40 VAL HG12 H 1 .92 . . 2 . . . . . . . . 39 1 153 . 1 1 40 40 VAL HG13 H 1 .92 . . 2 . . . . . . . . 39 1 154 . 1 1 40 40 VAL HG21 H 1 .98 . . 2 . . . . . . . . 39 1 155 . 1 1 40 40 VAL HG22 H 1 .98 . . 2 . . . . . . . . 39 1 156 . 1 1 40 40 VAL HG23 H 1 .98 . . 2 . . . . . . . . 39 1 157 . 1 1 41 41 GLY H H 1 8.88 . . 1 . . . . . . . . 39 1 158 . 1 1 41 41 GLY HA2 H 1 3.67 . . 2 . . . . . . . . 39 1 159 . 1 1 41 41 GLY HA3 H 1 4.1 . . 2 . . . . . . . . 39 1 160 . 1 1 42 42 CYS H H 1 7.07 . . 1 . . . . . . . . 39 1 161 . 1 1 42 42 CYS HA H 1 4.08 . . 1 . . . . . . . . 39 1 162 . 1 1 43 43 ALA H H 1 9.34 . . 1 . . . . . . . . 39 1 163 . 1 1 43 43 ALA HA H 1 4.17 . . 1 . . . . . . . . 39 1 164 . 1 1 43 43 ALA HB1 H 1 1.58 . . 1 . . . . . . . . 39 1 165 . 1 1 43 43 ALA HB2 H 1 1.58 . . 1 . . . . . . . . 39 1 166 . 1 1 43 43 ALA HB3 H 1 1.58 . . 1 . . . . . . . . 39 1 167 . 1 1 44 44 LYS H H 1 8.37 . . 1 . . . . . . . . 39 1 168 . 1 1 44 44 LYS HA H 1 4.23 . . 1 . . . . . . . . 39 1 169 . 1 1 45 45 CYS H H 1 7.69 . . 1 . . . . . . . . 39 1 170 . 1 1 45 45 CYS HA H 1 4.7 . . 1 . . . . . . . . 39 1 171 . 1 1 45 45 CYS HB2 H 1 2.65 . . 2 . . . . . . . . 39 1 172 . 1 1 45 45 CYS HB3 H 1 3.77 . . 2 . . . . . . . . 39 1 173 . 1 1 46 46 SER H H 1 7.36 . . 1 . . . . . . . . 39 1 174 . 1 1 46 46 SER HA H 1 4.18 . . 1 . . . . . . . . 39 1 175 . 1 1 47 47 GLN H H 1 8.25 . . 1 . . . . . . . . 39 1 176 . 1 1 47 47 GLN HA H 1 4.63 . . 1 . . . . . . . . 39 1 177 . 1 1 47 47 GLN HB2 H 1 2.44 . . 2 . . . . . . . . 39 1 178 . 1 1 47 47 GLN HB3 H 1 1.94 . . 2 . . . . . . . . 39 1 179 . 1 1 47 47 GLN HG2 H 1 2.35 . . 1 . . . . . . . . 39 1 180 . 1 1 47 47 GLN HG3 H 1 2.35 . . 1 . . . . . . . . 39 1 181 . 1 1 47 47 GLN HE21 H 1 6.93 . . 2 . . . . . . . . 39 1 182 . 1 1 47 47 GLN HE22 H 1 7.62 . . 2 . . . . . . . . 39 1 183 . 1 1 48 48 GLY H H 1 7.39 . . 1 . . . . . . . . 39 1 184 . 1 1 48 48 GLY HA2 H 1 3.62 . . 2 . . . . . . . . 39 1 185 . 1 1 48 48 GLY HA3 H 1 4.4 . . 2 . . . . . . . . 39 1 186 . 1 1 49 49 CYS H H 1 8.77 . . 1 . . . . . . . . 39 1 187 . 1 1 49 49 CYS HA H 1 4.36 . . 1 . . . . . . . . 39 1 188 . 1 1 49 49 CYS HB2 H 1 2.91 . . 2 . . . . . . . . 39 1 189 . 1 1 49 49 CYS HB3 H 1 2.98 . . 2 . . . . . . . . 39 1 190 . 1 1 50 50 ILE H H 1 7.21 . . 1 . . . . . . . . 39 1 191 . 1 1 50 50 ILE HA H 1 4.69 . . 1 . . . . . . . . 39 1 192 . 1 1 50 50 ILE HB H 1 2.26 . . 1 . . . . . . . . 39 1 193 . 1 1 50 50 ILE HG12 H 1 1.03 . . 2 . . . . . . . . 39 1 194 . 1 1 50 50 ILE HG13 H 1 1.44 . . 2 . . . . . . . . 39 1 195 . 1 1 50 50 ILE HG21 H 1 1.05 . . 1 . . . . . . . . 39 1 196 . 1 1 50 50 ILE HG22 H 1 1.05 . . 1 . . . . . . . . 39 1 197 . 1 1 50 50 ILE HG23 H 1 1.05 . . 1 . . . . . . . . 39 1 198 . 1 1 50 50 ILE HD11 H 1 .96 . . 1 . . . . . . . . 39 1 199 . 1 1 50 50 ILE HD12 H 1 .96 . . 1 . . . . . . . . 39 1 200 . 1 1 50 50 ILE HD13 H 1 .96 . . 1 . . . . . . . . 39 1 201 . 1 1 51 51 CYS H H 1 9.15 . . 1 . . . . . . . . 39 1 202 . 1 1 51 51 CYS HA H 1 4.42 . . 1 . . . . . . . . 39 1 203 . 1 1 51 51 CYS HB2 H 1 2.73 . . 2 . . . . . . . . 39 1 204 . 1 1 51 51 CYS HB3 H 1 3.1 . . 2 . . . . . . . . 39 1 205 . 1 1 52 52 LYS H H 1 8.44 . . 1 . . . . . . . . 39 1 206 . 1 1 52 52 LYS HA H 1 4.24 . . 1 . . . . . . . . 39 1 207 . 1 1 53 53 GLU H H 1 8.39 . . 1 . . . . . . . . 39 1 208 . 1 1 53 53 GLU HA H 1 4.32 . . 1 . . . . . . . . 39 1 209 . 1 1 53 53 GLU HB2 H 1 2.02 . . 2 . . . . . . . . 39 1 210 . 1 1 53 53 GLU HB3 H 1 2.11 . . 2 . . . . . . . . 39 1 211 . 1 1 53 53 GLU HG2 H 1 2.27 . . 1 . . . . . . . . 39 1 212 . 1 1 53 53 GLU HG3 H 1 2.27 . . 1 . . . . . . . . 39 1 213 . 1 1 54 54 ALA H H 1 8.33 . . 1 . . . . . . . . 39 1 214 . 1 1 54 54 ALA HA H 1 4.45 . . 1 . . . . . . . . 39 1 215 . 1 1 54 54 ALA HB1 H 1 1.44 . . 1 . . . . . . . . 39 1 216 . 1 1 54 54 ALA HB2 H 1 1.44 . . 1 . . . . . . . . 39 1 217 . 1 1 54 54 ALA HB3 H 1 1.44 . . 1 . . . . . . . . 39 1 218 . 1 1 55 55 SER H H 1 8.09 . . 1 . . . . . . . . 39 1 219 . 1 1 55 55 SER HA H 1 4.64 . . 1 . . . . . . . . 39 1 220 . 1 1 55 55 SER HB2 H 1 3.85 . . 2 . . . . . . . . 39 1 221 . 1 1 55 55 SER HB3 H 1 3.93 . . 2 . . . . . . . . 39 1 222 . 1 1 56 56 ASP HA H 1 4.42 . . 1 . . . . . . . . 39 1 223 . 1 1 56 56 ASP HB2 H 1 2.73 . . 1 . . . . . . . . 39 1 224 . 1 1 56 56 ASP HB3 H 1 2.73 . . 1 . . . . . . . . 39 1 225 . 1 1 57 57 LYS H H 1 7.83 . . 1 . . . . . . . . 39 1 226 . 1 1 57 57 LYS HA H 1 4.68 . . 1 . . . . . . . . 39 1 227 . 1 1 57 57 LYS HB2 H 1 1.73 . . 2 . . . . . . . . 39 1 228 . 1 1 57 57 LYS HB3 H 1 1.82 . . 2 . . . . . . . . 39 1 229 . 1 1 58 58 CYS H H 1 8.46 . . 1 . . . . . . . . 39 1 230 . 1 1 58 58 CYS HA H 1 5.18 . . 1 . . . . . . . . 39 1 231 . 1 1 59 59 SER HA H 1 4.67 . . 1 . . . . . . . . 39 1 232 . 1 1 59 59 SER HB2 H 1 3.91 . . 2 . . . . . . . . 39 1 233 . 1 1 59 59 SER HB3 H 1 3.99 . . 2 . . . . . . . . 39 1 234 . 1 1 60 60 CYS H H 1 8.44 . . 1 . . . . . . . . 39 1 235 . 1 1 60 60 CYS HA H 1 4.6 . . 1 . . . . . . . . 39 1 236 . 1 1 61 61 CYS H H 1 7.72 . . 1 . . . . . . . . 39 1 237 . 1 1 61 61 CYS HA H 1 4.74 . . 1 . . . . . . . . 39 1 238 . 1 1 61 61 CYS HB2 H 1 2.66 . . 2 . . . . . . . . 39 1 239 . 1 1 61 61 CYS HB3 H 1 3.14 . . 2 . . . . . . . . 39 1 240 . 1 1 62 62 ALA H H 1 7.18 . . 1 . . . . . . . . 39 1 241 . 1 1 62 62 ALA HA H 1 4.13 . . 1 . . . . . . . . 39 1 242 . 1 1 62 62 ALA HB1 H 1 1.41 . . 1 . . . . . . . . 39 1 243 . 1 1 62 62 ALA HB2 H 1 1.41 . . 1 . . . . . . . . 39 1 244 . 1 1 62 62 ALA HB3 H 1 1.41 . . 1 . . . . . . . . 39 1 stop_ save_