data_4928 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4928 _Entry.Title ; Structure of the PHD Zinc finger from human Williams-Beuren syndrome transcription factor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-12-18 _Entry.Accession_date 2000-12-18 _Entry.Last_release_date 2001-01-19 _Entry.Original_release_date 2001-01-19 _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 Jaime Pascual . . . 4928 2 M. Martinez-Yamout . . . 4928 3 'H. Jane' Dyson . . . 4928 4 Peter Wright . E. . 4928 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4928 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 340 4928 '13C chemical shifts' 202 4928 '15N chemical shifts' 49 4928 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2001-01-19 2000-12-18 original author . 4928 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4928 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Structure of the PHD Zinc finger from human Williams-Beuren syndrome transcription factor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 304 _Citation.Journal_issue 5 _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 723 _Citation.Page_last 729 _Citation.Year 2000 _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 Jaime Pascual . . . 4928 1 2 M. Martinez-Yamout . . . 4928 1 3 'H. Jane' Dyson . . . 4928 1 4 Peter Wright . E. . 4928 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_WSTF-PHD _Assembly.Sf_category assembly _Assembly.Sf_framecode system_WSTF-PHD _Assembly.Entry_ID 4928 _Assembly.ID 1 _Assembly.Name WSTF-PHD _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4928 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 wstf-phd 1 $WSTF-PHD . . . native . . . . . 4928 1 2 Zn-1 2 $ZN . . . native . . . . . 4928 1 3 Zn-2 2 $ZN . . . native . . . . . 4928 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 . 1 . 1 CYS 3 3 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 4928 1 2 coordination single . 1 . 1 CYS 6 6 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 4928 1 3 coordination single . 1 . 1 HIS 26 26 ND1 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 4928 1 4 coordination single . 1 . 1 CYS 29 29 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 4928 1 5 coordination single . 1 . 1 CYS 18 18 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 4928 1 6 coordination single . 1 . 1 CYS 21 21 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 4928 1 7 coordination single . 1 . 1 CYS 44 44 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 4928 1 8 coordination single . 1 . 1 CYS 47 47 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 4928 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID WSTF-PHD system 4928 1 WSTF-PHD abbreviation 4928 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_WSTF-PHD _Entity.Sf_category entity _Entity.Sf_framecode WSTF-PHD _Entity.Entry_ID 4928 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name WSTF-PHD _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 ; ARCKVCRKKGEDDKLILCDE CNKAFHLFCLRPALYEVPDG EWQCPACQPAT ; _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 51 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . SWISS-PROT Q9Z277 . 'Bromodomain adjacent to zinc finger domain protein 1B (Williams-Beuren syndrome chromosomal region 9 protein homolog) (WBRS9)' . . . . . 100.00 1479 98.04 98.04 1.55e-23 . . . . 4928 1 . . SWISS-PROT Q9UIG0 . 'Bromodomain adjacent to zinc finger domain protein 1B (Williams-Beuren syndrome chromosomal region 9 protein)...' . . . . . 100.00 1483 100.00 100.00 2.64e-24 . . . . 4928 1 . . REF XP_001111145 . 'PREDICTED: similar to bromodomain adjacent to zinc finger domain, 1B isoform 2 [Macaca mulatta]' . . . . . 100.00 1483 100.00 100.00 2.76e-24 . . . . 4928 1 . . REF XP_001111105 . 'PREDICTED: similar to bromodomain adjacent to zinc finger domain, 1B isoform 1 [Macaca mulatta]' . . . . . 100.00 1483 100.00 100.00 2.76e-24 . . . . 4928 1 . . REF XP_001077467 . 'PREDICTED: similar to Bromodomain adjacent to zinc finger domain protein 1B...' . . . . . 100.00 1476 98.04 98.04 1.41e-23 . . . . 4928 1 . . REF NP_115784 . 'bromodomain adjacent to zinc finger domain, 1B [Homo sapiens]' . . . . . 100.00 1483 100.00 100.00 2.64e-24 . . . . 4928 1 . . REF NP_035844 . 'bromodomain adjacent to zinc finger domain, 1B [Mus musculus]' . . . . . 100.00 1479 98.04 98.04 1.59e-23 . . . . 4928 1 . . GenBank EAW69679 . 'bromodomain adjacent to zinc finger domain, 1B, isoform CRA_a [Homo sapiens]' . . . . . 76.47 972 100.00 100.00 2.32e-16 . . . . 4928 1 . . GenBank AAD08676 . 'Williams-Beuren syndrome deletion transcript 9 homolog [Mus musculus]' . . . . . 100.00 1479 98.04 98.04 1.55e-23 . . . . 4928 1 . . GenBank AAD08675 . 'Williams-Beuren syndrome deletion transcript 9 [Homo sapiens]' . . . . . 100.00 1483 100.00 100.00 2.64e-24 . . . . 4928 1 . . GenBank AAD04720 . 'similar to U47321 (PID:g1245146) [Homo sapiens]' . . . . . 76.47 972 100.00 100.00 2.32e-16 . . . . 4928 1 . . GenBank AAC97879 . 'transcription factor WSTF [Homo sapiens]' . . . . . 100.00 1425 100.00 100.00 2.49e-24 . . . . 4928 1 . . DBJ BAC29862 . 'unnamed protein product [Mus musculus]' . . . . . 100.00 657 98.04 98.04 2.58e-23 . . . . 4928 1 . . DBJ BAA89210 . 'bromodomain adjacent to zinc finger domain 1B [Homo sapiens]' . . . . . 100.00 1527 98.04 98.04 3.07e-23 . . . . 4928 1 . . PDB 1F62 . Wstf-Phd . . . . . 100.00 51 100.00 100.00 8.65e-22 . . . . 4928 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID WSTF-PHD common 4928 1 WSTF-PHD abbreviation 4928 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 . ALA . 4928 1 2 . ARG . 4928 1 3 . CYS . 4928 1 4 . LYS . 4928 1 5 . VAL . 4928 1 6 . CYS . 4928 1 7 . ARG . 4928 1 8 . LYS . 4928 1 9 . LYS . 4928 1 10 . GLY . 4928 1 11 . GLU . 4928 1 12 . ASP . 4928 1 13 . ASP . 4928 1 14 . LYS . 4928 1 15 . LEU . 4928 1 16 . ILE . 4928 1 17 . LEU . 4928 1 18 . CYS . 4928 1 19 . ASP . 4928 1 20 . GLU . 4928 1 21 . CYS . 4928 1 22 . ASN . 4928 1 23 . LYS . 4928 1 24 . ALA . 4928 1 25 . PHE . 4928 1 26 . HIS . 4928 1 27 . LEU . 4928 1 28 . PHE . 4928 1 29 . CYS . 4928 1 30 . LEU . 4928 1 31 . ARG . 4928 1 32 . PRO . 4928 1 33 . ALA . 4928 1 34 . LEU . 4928 1 35 . TYR . 4928 1 36 . GLU . 4928 1 37 . VAL . 4928 1 38 . PRO . 4928 1 39 . ASP . 4928 1 40 . GLY . 4928 1 41 . GLU . 4928 1 42 . TRP . 4928 1 43 . GLN . 4928 1 44 . CYS . 4928 1 45 . PRO . 4928 1 46 . ALA . 4928 1 47 . CYS . 4928 1 48 . GLN . 4928 1 49 . PRO . 4928 1 50 . ALA . 4928 1 51 . THR . 4928 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 . ALA 1 1 4928 1 . ARG 2 2 4928 1 . CYS 3 3 4928 1 . LYS 4 4 4928 1 . VAL 5 5 4928 1 . CYS 6 6 4928 1 . ARG 7 7 4928 1 . LYS 8 8 4928 1 . LYS 9 9 4928 1 . GLY 10 10 4928 1 . GLU 11 11 4928 1 . ASP 12 12 4928 1 . ASP 13 13 4928 1 . LYS 14 14 4928 1 . LEU 15 15 4928 1 . ILE 16 16 4928 1 . LEU 17 17 4928 1 . CYS 18 18 4928 1 . ASP 19 19 4928 1 . GLU 20 20 4928 1 . CYS 21 21 4928 1 . ASN 22 22 4928 1 . LYS 23 23 4928 1 . ALA 24 24 4928 1 . PHE 25 25 4928 1 . HIS 26 26 4928 1 . LEU 27 27 4928 1 . PHE 28 28 4928 1 . CYS 29 29 4928 1 . LEU 30 30 4928 1 . ARG 31 31 4928 1 . PRO 32 32 4928 1 . ALA 33 33 4928 1 . LEU 34 34 4928 1 . TYR 35 35 4928 1 . GLU 36 36 4928 1 . VAL 37 37 4928 1 . PRO 38 38 4928 1 . ASP 39 39 4928 1 . GLY 40 40 4928 1 . GLU 41 41 4928 1 . TRP 42 42 4928 1 . GLN 43 43 4928 1 . CYS 44 44 4928 1 . PRO 45 45 4928 1 . ALA 46 46 4928 1 . CYS 47 47 4928 1 . GLN 48 48 4928 1 . PRO 49 49 4928 1 . ALA 50 50 4928 1 . THR 51 51 4928 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 4928 _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 . 4928 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 4928 _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 $WSTF-PHD . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 4928 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 4928 _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 $WSTF-PHD . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4928 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 4928 _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 Wed Jun 15 12:20:01 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 4928 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 4928 ZN [Zn++] SMILES CACTVS 3.341 4928 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4928 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 4928 ZN InChI=1S/Zn/q+2 InChI InChI 1.03 4928 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 4928 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 4928 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4928 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 . 4928 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 4928 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 WSTF-PHD '[U-15N; U-13C]' . . 1 $WSTF-PHD . . 1.0 . . mM . . . . 4928 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 4928 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.1 n/a 4928 1 temperature 298 0.1 K 4928 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 4928 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 4928 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4928 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AMX . 500 . . . 4928 1 2 NMR_spectrometer_2 Bruker DMX . 750 . . . 4928 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 4928 _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 HNCO . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4928 1 2 HNCACB . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4928 1 3 CBCA(CO)NH . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4928 1 4 H(C)CH-COSY . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4928 1 5 'H(CCO)NH-TOCSY (mixing-time, tmix= 16.5 ms)' . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4928 1 6 'C(CO)NH-TOCSY (tmix= 16.5 ms)' . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4928 1 7 '15N HSQC-TOCSY (tmix= 75 ms)' . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4928 1 8 '15N HSQC-NOESY (tmix= 80 ms)' . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4928 1 9 '13C HSQC-NOESY (tmix= 80 ms)' . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4928 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 4928 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNCO _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 4928 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCACB _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 4928 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name CBCA(CO)NH _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 4928 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name H(C)CH-COSY _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 4928 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 'H(CCO)NH-TOCSY (mixing-time, tmix= 16.5 ms)' _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 4928 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name 'C(CO)NH-TOCSY (tmix= 16.5 ms)' _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 4928 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '15N HSQC-TOCSY (tmix= 75 ms)' _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 4928 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '15N HSQC-NOESY (tmix= 80 ms)' _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_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 4928 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '13C HSQC-NOESY (tmix= 80 ms)' _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_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4928 _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 4928 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 4928 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 4928 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_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 4928 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample . 4928 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 ALA HA H 1 4.081 0.01 . . . . . . . . . . 4928 1 2 . 1 1 1 1 ALA HB1 H 1 1.320 0.01 . . . . . . . . . . 4928 1 3 . 1 1 1 1 ALA HB2 H 1 1.320 0.01 . . . . . . . . . . 4928 1 4 . 1 1 1 1 ALA HB3 H 1 1.320 0.01 . . . . . . . . . . 4928 1 5 . 1 1 1 1 ALA CA C 13 51.700 0.30 . . . . . . . . . . 4928 1 6 . 1 1 2 2 ARG HA H 1 4.444 0.01 . . . . . . . . . . 4928 1 7 . 1 1 2 2 ARG HB2 H 1 1.722 0.01 . . . . . . . . . . 4928 1 8 . 1 1 2 2 ARG HB3 H 1 1.522 0.01 . . . . . . . . . . 4928 1 9 . 1 1 2 2 ARG HG2 H 1 1.351 0.01 . . . . . . . . . . 4928 1 10 . 1 1 2 2 ARG HG3 H 1 1.351 0.01 . . . . . . . . . . 4928 1 11 . 1 1 2 2 ARG HD2 H 1 3.055 0.01 . . . . . . . . . . 4928 1 12 . 1 1 2 2 ARG HD3 H 1 3.012 0.01 . . . . . . . . . . 4928 1 13 . 1 1 2 2 ARG C C 13 174.390 0.30 . . . . . . . . . . 4928 1 14 . 1 1 2 2 ARG CA C 13 54.318 0.30 . . . . . . . . . . 4928 1 15 . 1 1 2 2 ARG CB C 13 33.554 0.30 . . . . . . . . . . 4928 1 16 . 1 1 2 2 ARG CG C 13 27.064 0.30 . . . . . . . . . . 4928 1 17 . 1 1 2 2 ARG CD C 13 43.371 0.30 . . . . . . . . . . 4928 1 18 . 1 1 3 3 CYS H H 1 8.485 0.01 . . . . . . . . . . 4928 1 19 . 1 1 3 3 CYS HA H 1 3.636 0.01 . . . . . . . . . . 4928 1 20 . 1 1 3 3 CYS HB2 H 1 1.629 0.01 . . . . . . . . . . 4928 1 21 . 1 1 3 3 CYS HB3 H 1 2.961 0.01 . . . . . . . . . . 4928 1 22 . 1 1 3 3 CYS C C 13 178.395 0.30 . . . . . . . . . . 4928 1 23 . 1 1 3 3 CYS CA C 13 58.730 0.30 . . . . . . . . . . 4928 1 24 . 1 1 3 3 CYS CB C 13 31.534 0.30 . . . . . . . . . . 4928 1 25 . 1 1 3 3 CYS N N 15 126.896 0.20 . . . . . . . . . . 4928 1 26 . 1 1 4 4 LYS H H 1 8.944 0.01 . . . . . . . . . . 4928 1 27 . 1 1 4 4 LYS HA H 1 3.968 0.01 . . . . . . . . . . 4928 1 28 . 1 1 4 4 LYS HB2 H 1 1.677 0.01 . . . . . . . . . . 4928 1 29 . 1 1 4 4 LYS HB3 H 1 1.429 0.01 . . . . . . . . . . 4928 1 30 . 1 1 4 4 LYS HG2 H 1 1.279 0.01 . . . . . . . . . . 4928 1 31 . 1 1 4 4 LYS HG3 H 1 1.380 0.01 . . . . . . . . . . 4928 1 32 . 1 1 4 4 LYS HD2 H 1 1.750 0.01 . . . . . . . . . . 4928 1 33 . 1 1 4 4 LYS HD3 H 1 1.750 0.01 . . . . . . . . . . 4928 1 34 . 1 1 4 4 LYS HE2 H 1 3.015 0.01 . . . . . . . . . . 4928 1 35 . 1 1 4 4 LYS HE3 H 1 3.015 0.01 . . . . . . . . . . 4928 1 36 . 1 1 4 4 LYS C C 13 177.610 0.30 . . . . . . . . . . 4928 1 37 . 1 1 4 4 LYS CA C 13 57.863 0.30 . . . . . . . . . . 4928 1 38 . 1 1 4 4 LYS CB C 13 32.483 0.30 . . . . . . . . . . 4928 1 39 . 1 1 4 4 LYS CG C 13 24.099 0.30 . . . . . . . . . . 4928 1 40 . 1 1 4 4 LYS CD C 13 29.448 0.30 . . . . . . . . . . 4928 1 41 . 1 1 4 4 LYS CE C 13 42.176 0.30 . . . . . . . . . . 4928 1 42 . 1 1 4 4 LYS N N 15 129.690 0.20 . . . . . . . . . . 4928 1 43 . 1 1 5 5 VAL H H 1 8.889 0.01 . . . . . . . . . . 4928 1 44 . 1 1 5 5 VAL HA H 1 3.947 0.01 . . . . . . . . . . 4928 1 45 . 1 1 5 5 VAL HB H 1 2.204 0.01 . . . . . . . . . . 4928 1 46 . 1 1 5 5 VAL HG11 H 1 1.340 0.01 . . . . . . . . . . 4928 1 47 . 1 1 5 5 VAL HG12 H 1 1.340 0.01 . . . . . . . . . . 4928 1 48 . 1 1 5 5 VAL HG13 H 1 1.340 0.01 . . . . . . . . . . 4928 1 49 . 1 1 5 5 VAL HG21 H 1 1.176 0.01 . . . . . . . . . . 4928 1 50 . 1 1 5 5 VAL HG22 H 1 1.176 0.01 . . . . . . . . . . 4928 1 51 . 1 1 5 5 VAL HG23 H 1 1.176 0.01 . . . . . . . . . . 4928 1 52 . 1 1 5 5 VAL C C 13 178.077 0.30 . . . . . . . . . . 4928 1 53 . 1 1 5 5 VAL CA C 13 65.489 0.30 . . . . . . . . . . 4928 1 54 . 1 1 5 5 VAL CB C 13 33.091 0.30 . . . . . . . . . . 4928 1 55 . 1 1 5 5 VAL CG1 C 13 22.165 0.30 . . . . . . . . . . 4928 1 56 . 1 1 5 5 VAL CG2 C 13 20.460 0.30 . . . . . . . . . . 4928 1 57 . 1 1 5 5 VAL N N 15 121.258 0.20 . . . . . . . . . . 4928 1 58 . 1 1 6 6 CYS H H 1 8.182 0.01 . . . . . . . . . . 4928 1 59 . 1 1 6 6 CYS HA H 1 4.887 0.01 . . . . . . . . . . 4928 1 60 . 1 1 6 6 CYS HB2 H 1 3.186 0.01 . . . . . . . . . . 4928 1 61 . 1 1 6 6 CYS HB3 H 1 3.186 0.01 . . . . . . . . . . 4928 1 62 . 1 1 6 6 CYS C C 13 176.810 0.30 . . . . . . . . . . 4928 1 63 . 1 1 6 6 CYS CA C 13 58.977 0.30 . . . . . . . . . . 4928 1 64 . 1 1 6 6 CYS CB C 13 31.252 0.30 . . . . . . . . . . 4928 1 65 . 1 1 6 6 CYS N N 15 117.306 0.20 . . . . . . . . . . 4928 1 66 . 1 1 7 7 ARG H H 1 7.583 0.01 . . . . . . . . . . 4928 1 67 . 1 1 7 7 ARG HA H 1 4.028 0.01 . . . . . . . . . . 4928 1 68 . 1 1 7 7 ARG HB2 H 1 2.095 0.01 . . . . . . . . . . 4928 1 69 . 1 1 7 7 ARG HB3 H 1 1.972 0.01 . . . . . . . . . . 4928 1 70 . 1 1 7 7 ARG HG2 H 1 1.528 0.01 . . . . . . . . . . 4928 1 71 . 1 1 7 7 ARG HG3 H 1 1.528 0.01 . . . . . . . . . . 4928 1 72 . 1 1 7 7 ARG HD2 H 1 3.165 0.01 . . . . . . . . . . 4928 1 73 . 1 1 7 7 ARG HD3 H 1 3.165 0.01 . . . . . . . . . . 4928 1 74 . 1 1 7 7 ARG C C 13 175.904 0.30 . . . . . . . . . . 4928 1 75 . 1 1 7 7 ARG CA C 13 57.655 0.30 . . . . . . . . . . 4928 1 76 . 1 1 7 7 ARG CB C 13 27.121 0.30 . . . . . . . . . . 4928 1 77 . 1 1 7 7 ARG CG C 13 27.500 0.30 . . . . . . . . . . 4928 1 78 . 1 1 7 7 ARG CD C 13 43.582 0.30 . . . . . . . . . . 4928 1 79 . 1 1 7 7 ARG N N 15 116.368 0.20 . . . . . . . . . . 4928 1 80 . 1 1 8 8 LYS H H 1 8.609 0.01 . . . . . . . . . . 4928 1 81 . 1 1 8 8 LYS HA H 1 4.671 0.01 . . . . . . . . . . 4928 1 82 . 1 1 8 8 LYS HB2 H 1 2.037 0.01 . . . . . . . . . . 4928 1 83 . 1 1 8 8 LYS HB3 H 1 2.145 0.01 . . . . . . . . . . 4928 1 84 . 1 1 8 8 LYS HG2 H 1 1.621 0.01 . . . . . . . . . . 4928 1 85 . 1 1 8 8 LYS HG3 H 1 1.522 0.01 . . . . . . . . . . 4928 1 86 . 1 1 8 8 LYS HD2 H 1 1.771 0.01 . . . . . . . . . . 4928 1 87 . 1 1 8 8 LYS HD3 H 1 1.620 0.01 . . . . . . . . . . 4928 1 88 . 1 1 8 8 LYS HE2 H 1 3.060 0.01 . . . . . . . . . . 4928 1 89 . 1 1 8 8 LYS HE3 H 1 3.060 0.01 . . . . . . . . . . 4928 1 90 . 1 1 8 8 LYS C C 13 177.747 0.30 . . . . . . . . . . 4928 1 91 . 1 1 8 8 LYS CA C 13 55.847 0.30 . . . . . . . . . . 4928 1 92 . 1 1 8 8 LYS CB C 13 34.369 0.30 . . . . . . . . . . 4928 1 93 . 1 1 8 8 LYS CG C 13 24.952 0.30 . . . . . . . . . . 4928 1 94 . 1 1 8 8 LYS CD C 13 29.099 0.30 . . . . . . . . . . 4928 1 95 . 1 1 8 8 LYS CE C 13 42.356 0.30 . . . . . . . . . . 4928 1 96 . 1 1 8 8 LYS N N 15 121.929 0.20 . . . . . . . . . . 4928 1 97 . 1 1 9 9 LYS H H 1 8.654 0.01 . . . . . . . . . . 4928 1 98 . 1 1 9 9 LYS HA H 1 4.432 0.01 . . . . . . . . . . 4928 1 99 . 1 1 9 9 LYS HB2 H 1 1.911 0.01 . . . . . . . . . . 4928 1 100 . 1 1 9 9 LYS HB3 H 1 1.793 0.01 . . . . . . . . . . 4928 1 101 . 1 1 9 9 LYS HG2 H 1 1.498 0.01 . . . . . . . . . . 4928 1 102 . 1 1 9 9 LYS HG3 H 1 1.498 0.01 . . . . . . . . . . 4928 1 103 . 1 1 9 9 LYS HD2 H 1 1.749 0.01 . . . . . . . . . . 4928 1 104 . 1 1 9 9 LYS HD3 H 1 1.700 0.01 . . . . . . . . . . 4928 1 105 . 1 1 9 9 LYS HE2 H 1 3.011 0.01 . . . . . . . . . . 4928 1 106 . 1 1 9 9 LYS HE3 H 1 3.011 0.01 . . . . . . . . . . 4928 1 107 . 1 1 9 9 LYS C C 13 177.389 0.30 . . . . . . . . . . 4928 1 108 . 1 1 9 9 LYS CA C 13 56.642 0.30 . . . . . . . . . . 4928 1 109 . 1 1 9 9 LYS CB C 13 33.639 0.30 . . . . . . . . . . 4928 1 110 . 1 1 9 9 LYS CG C 13 25.245 0.30 . . . . . . . . . . 4928 1 111 . 1 1 9 9 LYS CD C 13 29.392 0.30 . . . . . . . . . . 4928 1 112 . 1 1 9 9 LYS CE C 13 42.071 0.30 . . . . . . . . . . 4928 1 113 . 1 1 9 9 LYS N N 15 123.535 0.20 . . . . . . . . . . 4928 1 114 . 1 1 10 10 GLY H H 1 8.514 0.01 . . . . . . . . . . 4928 1 115 . 1 1 10 10 GLY HA2 H 1 4.270 0.01 . . . . . . . . . . 4928 1 116 . 1 1 10 10 GLY HA3 H 1 4.058 0.01 . . . . . . . . . . 4928 1 117 . 1 1 10 10 GLY C C 13 174.627 0.30 . . . . . . . . . . 4928 1 118 . 1 1 10 10 GLY CA C 13 44.705 0.30 . . . . . . . . . . 4928 1 119 . 1 1 10 10 GLY N N 15 111.026 0.20 . . . . . . . . . . 4928 1 120 . 1 1 11 11 GLU H H 1 8.795 0.01 . . . . . . . . . . 4928 1 121 . 1 1 11 11 GLU HA H 1 4.261 0.01 . . . . . . . . . . 4928 1 122 . 1 1 11 11 GLU HB2 H 1 2.283 0.01 . . . . . . . . . . 4928 1 123 . 1 1 11 11 GLU HB3 H 1 2.016 0.01 . . . . . . . . . . 4928 1 124 . 1 1 11 11 GLU HG2 H 1 2.270 0.01 . . . . . . . . . . 4928 1 125 . 1 1 11 11 GLU HG3 H 1 2.270 0.01 . . . . . . . . . . 4928 1 126 . 1 1 11 11 GLU C C 13 178.378 0.30 . . . . . . . . . . 4928 1 127 . 1 1 11 11 GLU CA C 13 56.924 0.30 . . . . . . . . . . 4928 1 128 . 1 1 11 11 GLU CB C 13 28.202 0.30 . . . . . . . . . . 4928 1 129 . 1 1 11 11 GLU CG C 13 36.047 0.30 . . . . . . . . . . 4928 1 130 . 1 1 11 11 GLU N N 15 118.211 0.20 . . . . . . . . . . 4928 1 131 . 1 1 12 12 ASP H H 1 8.402 0.01 . . . . . . . . . . 4928 1 132 . 1 1 12 12 ASP HA H 1 4.239 0.01 . . . . . . . . . . 4928 1 133 . 1 1 12 12 ASP HB2 H 1 2.691 0.01 . . . . . . . . . . 4928 1 134 . 1 1 12 12 ASP HB3 H 1 2.595 0.01 . . . . . . . . . . 4928 1 135 . 1 1 12 12 ASP C C 13 178.021 0.30 . . . . . . . . . . 4928 1 136 . 1 1 12 12 ASP CA C 13 56.713 0.30 . . . . . . . . . . 4928 1 137 . 1 1 12 12 ASP CB C 13 40.655 0.30 . . . . . . . . . . 4928 1 138 . 1 1 12 12 ASP N N 15 118.439 0.20 . . . . . . . . . . 4928 1 139 . 1 1 13 13 ASP H H 1 8.731 0.01 . . . . . . . . . . 4928 1 140 . 1 1 13 13 ASP HA H 1 4.555 0.01 . . . . . . . . . . 4928 1 141 . 1 1 13 13 ASP HB2 H 1 2.791 0.01 . . . . . . . . . . 4928 1 142 . 1 1 13 13 ASP HB3 H 1 2.744 0.01 . . . . . . . . . . 4928 1 143 . 1 1 13 13 ASP C C 13 177.496 0.30 . . . . . . . . . . 4928 1 144 . 1 1 13 13 ASP CA C 13 54.865 0.30 . . . . . . . . . . 4928 1 145 . 1 1 13 13 ASP CB C 13 39.839 0.30 . . . . . . . . . . 4928 1 146 . 1 1 13 13 ASP N N 15 116.802 0.20 . . . . . . . . . . 4928 1 147 . 1 1 14 14 LYS H H 1 8.219 0.01 . . . . . . . . . . 4928 1 148 . 1 1 14 14 LYS HA H 1 4.505 0.01 . . . . . . . . . . 4928 1 149 . 1 1 14 14 LYS HB2 H 1 2.194 0.01 . . . . . . . . . . 4928 1 150 . 1 1 14 14 LYS HB3 H 1 2.024 0.01 . . . . . . . . . . 4928 1 151 . 1 1 14 14 LYS HG2 H 1 1.649 0.01 . . . . . . . . . . 4928 1 152 . 1 1 14 14 LYS HG3 H 1 1.443 0.01 . . . . . . . . . . 4928 1 153 . 1 1 14 14 LYS HD2 H 1 1.807 0.01 . . . . . . . . . . 4928 1 154 . 1 1 14 14 LYS HD3 H 1 1.750 0.01 . . . . . . . . . . 4928 1 155 . 1 1 14 14 LYS HE2 H 1 3.048 0.01 . . . . . . . . . . 4928 1 156 . 1 1 14 14 LYS HE3 H 1 3.048 0.01 . . . . . . . . . . 4928 1 157 . 1 1 14 14 LYS C C 13 175.653 0.30 . . . . . . . . . . 4928 1 158 . 1 1 14 14 LYS CA C 13 54.958 0.30 . . . . . . . . . . 4928 1 159 . 1 1 14 14 LYS CB C 13 32.897 0.30 . . . . . . . . . . 4928 1 160 . 1 1 14 14 LYS CG C 13 25.178 0.30 . . . . . . . . . . 4928 1 161 . 1 1 14 14 LYS CD C 13 29.045 0.30 . . . . . . . . . . 4928 1 162 . 1 1 14 14 LYS CE C 13 42.467 0.30 . . . . . . . . . . 4928 1 163 . 1 1 14 14 LYS N N 15 119.684 0.20 . . . . . . . . . . 4928 1 164 . 1 1 15 15 LEU H H 1 7.420 0.01 . . . . . . . . . . 4928 1 165 . 1 1 15 15 LEU HA H 1 4.739 0.01 . . . . . . . . . . 4928 1 166 . 1 1 15 15 LEU HB2 H 1 1.569 0.01 . . . . . . . . . . 4928 1 167 . 1 1 15 15 LEU HB3 H 1 1.228 0.01 . . . . . . . . . . 4928 1 168 . 1 1 15 15 LEU HG H 1 1.441 0.01 . . . . . . . . . . 4928 1 169 . 1 1 15 15 LEU HD11 H 1 0.226 0.01 . . . . . . . . . . 4928 1 170 . 1 1 15 15 LEU HD12 H 1 0.226 0.01 . . . . . . . . . . 4928 1 171 . 1 1 15 15 LEU HD13 H 1 0.226 0.01 . . . . . . . . . . 4928 1 172 . 1 1 15 15 LEU HD21 H 1 0.486 0.01 . . . . . . . . . . 4928 1 173 . 1 1 15 15 LEU HD22 H 1 0.486 0.01 . . . . . . . . . . 4928 1 174 . 1 1 15 15 LEU HD23 H 1 0.486 0.01 . . . . . . . . . . 4928 1 175 . 1 1 15 15 LEU C C 13 177.009 0.30 . . . . . . . . . . 4928 1 176 . 1 1 15 15 LEU CA C 13 54.137 0.30 . . . . . . . . . . 4928 1 177 . 1 1 15 15 LEU CB C 13 44.576 0.30 . . . . . . . . . . 4928 1 178 . 1 1 15 15 LEU CG C 13 25.848 0.30 . . . . . . . . . . 4928 1 179 . 1 1 15 15 LEU CD1 C 13 24.012 0.30 . . . . . . . . . . 4928 1 180 . 1 1 15 15 LEU CD2 C 13 25.376 0.30 . . . . . . . . . . 4928 1 181 . 1 1 15 15 LEU N N 15 121.482 0.20 . . . . . . . . . . 4928 1 182 . 1 1 16 16 ILE H H 1 8.948 0.01 . . . . . . . . . . 4928 1 183 . 1 1 16 16 ILE HA H 1 4.512 0.01 . . . . . . . . . . 4928 1 184 . 1 1 16 16 ILE HB H 1 1.380 0.01 . . . . . . . . . . 4928 1 185 . 1 1 16 16 ILE HG12 H 1 1.049 0.01 . . . . . . . . . . 4928 1 186 . 1 1 16 16 ILE HG13 H 1 0.638 0.01 . . . . . . . . . . 4928 1 187 . 1 1 16 16 ILE HG21 H 1 0.400 0.01 . . . . . . . . . . 4928 1 188 . 1 1 16 16 ILE HG22 H 1 0.400 0.01 . . . . . . . . . . 4928 1 189 . 1 1 16 16 ILE HG23 H 1 0.400 0.01 . . . . . . . . . . 4928 1 190 . 1 1 16 16 ILE C C 13 174.134 0.30 . . . . . . . . . . 4928 1 191 . 1 1 16 16 ILE CA C 13 59.273 0.30 . . . . . . . . . . 4928 1 192 . 1 1 16 16 ILE CB C 13 41.417 0.30 . . . . . . . . . . 4928 1 193 . 1 1 16 16 ILE CG1 C 13 26.530 0.30 . . . . . . . . . . 4928 1 194 . 1 1 16 16 ILE CG2 C 13 17.001 0.30 . . . . . . . . . . 4928 1 195 . 1 1 16 16 ILE CD1 C 13 13.659 0.30 . . . . . . . . . . 4928 1 196 . 1 1 16 16 ILE HD11 H 1 -0.428 0.01 . . . . . . . . . . 4928 1 197 . 1 1 16 16 ILE HD12 H 1 -0.428 0.01 . . . . . . . . . . 4928 1 198 . 1 1 16 16 ILE HD13 H 1 -0.428 0.01 . . . . . . . . . . 4928 1 199 . 1 1 16 16 ILE N N 15 121.319 0.30 . . . . . . . . . . 4928 1 200 . 1 1 17 17 LEU H H 1 8.210 0.01 . . . . . . . . . . 4928 1 201 . 1 1 17 17 LEU HA H 1 5.348 0.01 . . . . . . . . . . 4928 1 202 . 1 1 17 17 LEU HB2 H 1 1.576 0.01 . . . . . . . . . . 4928 1 203 . 1 1 17 17 LEU HB3 H 1 1.390 0.01 . . . . . . . . . . 4928 1 204 . 1 1 17 17 LEU HG H 1 1.528 0.01 . . . . . . . . . . 4928 1 205 . 1 1 17 17 LEU HD11 H 1 0.848 0.01 . . . . . . . . . . 4928 1 206 . 1 1 17 17 LEU HD12 H 1 0.848 0.01 . . . . . . . . . . 4928 1 207 . 1 1 17 17 LEU HD13 H 1 0.848 0.01 . . . . . . . . . . 4928 1 208 . 1 1 17 17 LEU HD21 H 1 0.802 0.01 . . . . . . . . . . 4928 1 209 . 1 1 17 17 LEU HD22 H 1 0.802 0.01 . . . . . . . . . . 4928 1 210 . 1 1 17 17 LEU HD23 H 1 0.802 0.01 . . . . . . . . . . 4928 1 211 . 1 1 17 17 LEU C C 13 178.131 0.30 . . . . . . . . . . 4928 1 212 . 1 1 17 17 LEU CA C 13 53.243 0.30 . . . . . . . . . . 4928 1 213 . 1 1 17 17 LEU CB C 13 43.889 0.30 . . . . . . . . . . 4928 1 214 . 1 1 17 17 LEU CG C 13 28.360 0.30 . . . . . . . . . . 4928 1 215 . 1 1 17 17 LEU CD1 C 13 24.757 0.30 . . . . . . . . . . 4928 1 216 . 1 1 17 17 LEU CD2 C 13 24.559 0.30 . . . . . . . . . . 4928 1 217 . 1 1 17 17 LEU N N 15 123.771 0.20 . . . . . . . . . . 4928 1 218 . 1 1 18 18 CYS H H 1 9.075 0.01 . . . . . . . . . . 4928 1 219 . 1 1 18 18 CYS HA H 1 4.770 0.01 . . . . . . . . . . 4928 1 220 . 1 1 18 18 CYS HB2 H 1 2.967 0.01 . . . . . . . . . . 4928 1 221 . 1 1 18 18 CYS HB3 H 1 3.637 0.01 . . . . . . . . . . 4928 1 222 . 1 1 18 18 CYS C C 13 178.794 0.30 . . . . . . . . . . 4928 1 223 . 1 1 18 18 CYS CA C 13 57.684 0.30 . . . . . . . . . . 4928 1 224 . 1 1 18 18 CYS CB C 13 42.196 0.30 . . . . . . . . . . 4928 1 225 . 1 1 18 18 CYS N N 15 124.749 0.20 . . . . . . . . . . 4928 1 226 . 1 1 19 19 ASP H H 1 9.277 0.01 . . . . . . . . . . 4928 1 227 . 1 1 19 19 ASP HA H 1 4.582 0.01 . . . . . . . . . . 4928 1 228 . 1 1 19 19 ASP HB2 H 1 2.806 0.01 . . . . . . . . . . 4928 1 229 . 1 1 19 19 ASP HB3 H 1 2.754 0.01 . . . . . . . . . . 4928 1 230 . 1 1 19 19 ASP C C 13 176.732 0.30 . . . . . . . . . . 4928 1 231 . 1 1 19 19 ASP CA C 13 57.684 0.30 . . . . . . . . . . 4928 1 232 . 1 1 19 19 ASP CB C 13 42.196 0.30 . . . . . . . . . . 4928 1 233 . 1 1 19 19 ASP N N 15 130.632 0.20 . . . . . . . . . . 4928 1 234 . 1 1 20 20 GLU H H 1 9.280 0.01 . . . . . . . . . . 4928 1 235 . 1 1 20 20 GLU HA H 1 4.591 0.01 . . . . . . . . . . 4928 1 236 . 1 1 20 20 GLU HB2 H 1 2.438 0.01 . . . . . . . . . . 4928 1 237 . 1 1 20 20 GLU HB3 H 1 2.178 0.01 . . . . . . . . . . 4928 1 238 . 1 1 20 20 GLU HG2 H 1 2.301 0.01 . . . . . . . . . . 4928 1 239 . 1 1 20 20 GLU HG3 H 1 2.301 0.01 . . . . . . . . . . 4928 1 240 . 1 1 20 20 GLU C C 13 178.031 0.30 . . . . . . . . . . 4928 1 241 . 1 1 20 20 GLU CA C 13 57.817 0.30 . . . . . . . . . . 4928 1 242 . 1 1 20 20 GLU CB C 13 30.876 0.30 . . . . . . . . . . 4928 1 243 . 1 1 20 20 GLU CG C 13 35.488 0.30 . . . . . . . . . . 4928 1 244 . 1 1 20 20 GLU N N 15 121.525 0.20 . . . . . . . . . . 4928 1 245 . 1 1 21 21 CYS H H 1 8.624 0.01 . . . . . . . . . . 4928 1 246 . 1 1 21 21 CYS HA H 1 4.868 0.01 . . . . . . . . . . 4928 1 247 . 1 1 21 21 CYS HB2 H 1 3.214 0.01 . . . . . . . . . . 4928 1 248 . 1 1 21 21 CYS HB3 H 1 2.705 0.01 . . . . . . . . . . 4928 1 249 . 1 1 21 21 CYS C C 13 177.615 0.30 . . . . . . . . . . 4928 1 250 . 1 1 21 21 CYS CA C 13 59.276 0.30 . . . . . . . . . . 4928 1 251 . 1 1 21 21 CYS CB C 13 32.089 0.30 . . . . . . . . . . 4928 1 252 . 1 1 21 21 CYS N N 15 118.775 0.20 . . . . . . . . . . 4928 1 253 . 1 1 22 22 ASN H H 1 7.952 0.01 . . . . . . . . . . 4928 1 254 . 1 1 22 22 ASN HA H 1 4.709 0.01 . . . . . . . . . . 4928 1 255 . 1 1 22 22 ASN HB2 H 1 3.190 0.01 . . . . . . . . . . 4928 1 256 . 1 1 22 22 ASN HB3 H 1 2.851 0.01 . . . . . . . . . . 4928 1 257 . 1 1 22 22 ASN HD21 H 1 6.770 0.01 . . . . . . . . . . 4928 1 258 . 1 1 22 22 ASN HD22 H 1 7.490 0.01 . . . . . . . . . . 4928 1 259 . 1 1 22 22 ASN C C 13 174.765 0.30 . . . . . . . . . . 4928 1 260 . 1 1 22 22 ASN CA C 13 55.125 0.30 . . . . . . . . . . 4928 1 261 . 1 1 22 22 ASN CB C 13 38.849 0.30 . . . . . . . . . . 4928 1 262 . 1 1 22 22 ASN N N 15 117.808 0.20 . . . . . . . . . . 4928 1 263 . 1 1 22 22 ASN ND2 N 15 111.551 0.20 . . . . . . . . . . 4928 1 264 . 1 1 23 23 LYS H H 1 8.307 0.01 . . . . . . . . . . 4928 1 265 . 1 1 23 23 LYS HA H 1 4.328 0.01 . . . . . . . . . . 4928 1 266 . 1 1 23 23 LYS HB2 H 1 2.219 0.01 . . . . . . . . . . 4928 1 267 . 1 1 23 23 LYS HB3 H 1 1.543 0.01 . . . . . . . . . . 4928 1 268 . 1 1 23 23 LYS HG2 H 1 1.739 0.01 . . . . . . . . . . 4928 1 269 . 1 1 23 23 LYS HG3 H 1 1.580 0.01 . . . . . . . . . . 4928 1 270 . 1 1 23 23 LYS HD2 H 1 1.739 0.01 . . . . . . . . . . 4928 1 271 . 1 1 23 23 LYS HD3 H 1 1.760 0.01 . . . . . . . . . . 4928 1 272 . 1 1 23 23 LYS HE2 H 1 3.051 0.01 . . . . . . . . . . 4928 1 273 . 1 1 23 23 LYS HE3 H 1 3.051 0.01 . . . . . . . . . . 4928 1 274 . 1 1 23 23 LYS C C 13 174.544 0.30 . . . . . . . . . . 4928 1 275 . 1 1 23 23 LYS CA C 13 56.903 0.30 . . . . . . . . . . 4928 1 276 . 1 1 23 23 LYS CB C 13 33.346 0.30 . . . . . . . . . . 4928 1 277 . 1 1 23 23 LYS CG C 13 26.523 0.30 . . . . . . . . . . 4928 1 278 . 1 1 23 23 LYS CD C 13 28.769 0.30 . . . . . . . . . . 4928 1 279 . 1 1 23 23 LYS CE C 13 42.480 0.30 . . . . . . . . . . 4928 1 280 . 1 1 23 23 LYS N N 15 119.383 0.20 . . . . . . . . . . 4928 1 281 . 1 1 24 24 ALA H H 1 8.167 0.01 . . . . . . . . . . 4928 1 282 . 1 1 24 24 ALA HA H 1 5.458 0.01 . . . . . . . . . . 4928 1 283 . 1 1 24 24 ALA HB1 H 1 1.054 0.01 . . . . . . . . . . 4928 1 284 . 1 1 24 24 ALA HB2 H 1 1.054 0.01 . . . . . . . . . . 4928 1 285 . 1 1 24 24 ALA HB3 H 1 1.054 0.01 . . . . . . . . . . 4928 1 286 . 1 1 24 24 ALA C C 13 176.730 0.30 . . . . . . . . . . 4928 1 287 . 1 1 24 24 ALA CA C 13 49.995 0.30 . . . . . . . . . . 4928 1 288 . 1 1 24 24 ALA CB C 13 22.300 0.30 . . . . . . . . . . 4928 1 289 . 1 1 24 24 ALA N N 15 122.108 0.20 . . . . . . . . . . 4928 1 290 . 1 1 25 25 PHE H H 1 8.968 0.01 . . . . . . . . . . 4928 1 291 . 1 1 25 25 PHE HA H 1 5.219 0.01 . . . . . . . . . . 4928 1 292 . 1 1 25 25 PHE HB2 H 1 2.752 0.01 . . . . . . . . . . 4928 1 293 . 1 1 25 25 PHE HB3 H 1 2.590 0.01 . . . . . . . . . . 4928 1 294 . 1 1 25 25 PHE HD1 H 1 7.176 0.01 . . . . . . . . . . 4928 1 295 . 1 1 25 25 PHE HD2 H 1 7.176 0.01 . . . . . . . . . . 4928 1 296 . 1 1 25 25 PHE HE1 H 1 7.384 0.01 . . . . . . . . . . 4928 1 297 . 1 1 25 25 PHE HE2 H 1 7.384 0.01 . . . . . . . . . . 4928 1 298 . 1 1 25 25 PHE C C 13 177.445 0.30 . . . . . . . . . . 4928 1 299 . 1 1 25 25 PHE CA C 13 56.355 0.30 . . . . . . . . . . 4928 1 300 . 1 1 25 25 PHE CB C 13 43.907 0.30 . . . . . . . . . . 4928 1 301 . 1 1 25 25 PHE N N 15 116.157 0.20 . . . . . . . . . . 4928 1 302 . 1 1 26 26 HIS H H 1 9.223 0.01 . . . . . . . . . . 4928 1 303 . 1 1 26 26 HIS HA H 1 4.890 0.01 . . . . . . . . . . 4928 1 304 . 1 1 26 26 HIS HB2 H 1 3.070 0.01 . . . . . . . . . . 4928 1 305 . 1 1 26 26 HIS HB3 H 1 1.447 0.01 . . . . . . . . . . 4928 1 306 . 1 1 26 26 HIS HD2 H 1 6.859 0.01 . . . . . . . . . . 4928 1 307 . 1 1 26 26 HIS HE1 H 1 7.640 0.01 . . . . . . . . . . 4928 1 308 . 1 1 26 26 HIS C C 13 179.594 0.30 . . . . . . . . . . 4928 1 309 . 1 1 26 26 HIS CA C 13 57.853 0.30 . . . . . . . . . . 4928 1 310 . 1 1 26 26 HIS CB C 13 30.917 0.30 . . . . . . . . . . 4928 1 311 . 1 1 26 26 HIS CD2 C 13 120.500 0.30 . . . . . . . . . . 4928 1 312 . 1 1 26 26 HIS CE1 C 13 140.500 0.30 . . . . . . . . . . 4928 1 313 . 1 1 26 26 HIS N N 15 122.656 0.20 . . . . . . . . . . 4928 1 314 . 1 1 26 26 HIS ND1 N 15 224.240 0.20 . . . . . . . . . . 4928 1 315 . 1 1 26 26 HIS NE2 N 15 169.572 0.20 . . . . . . . . . . 4928 1 316 . 1 1 27 27 LEU H H 1 8.873 0.01 . . . . . . . . . . 4928 1 317 . 1 1 27 27 LEU HA H 1 3.715 0.01 . . . . . . . . . . 4928 1 318 . 1 1 27 27 LEU HB2 H 1 1.539 0.01 . . . . . . . . . . 4928 1 319 . 1 1 27 27 LEU HB3 H 1 1.755 0.01 . . . . . . . . . . 4928 1 320 . 1 1 27 27 LEU HG H 1 1.720 0.01 . . . . . . . . . . 4928 1 321 . 1 1 27 27 LEU HD11 H 1 0.664 0.01 . . . . . . . . . . 4928 1 322 . 1 1 27 27 LEU HD12 H 1 0.664 0.01 . . . . . . . . . . 4928 1 323 . 1 1 27 27 LEU HD13 H 1 0.664 0.01 . . . . . . . . . . 4928 1 324 . 1 1 27 27 LEU HD21 H 1 0.497 0.01 . . . . . . . . . . 4928 1 325 . 1 1 27 27 LEU HD22 H 1 0.497 0.01 . . . . . . . . . . 4928 1 326 . 1 1 27 27 LEU HD23 H 1 0.497 0.01 . . . . . . . . . . 4928 1 327 . 1 1 27 27 LEU CA C 13 58.214 0.30 . . . . . . . . . . 4928 1 328 . 1 1 27 27 LEU CB C 13 41.178 0.30 . . . . . . . . . . 4928 1 329 . 1 1 27 27 LEU CG C 13 27.200 0.30 . . . . . . . . . . 4928 1 330 . 1 1 27 27 LEU CD1 C 13 25.000 0.30 . . . . . . . . . . 4928 1 331 . 1 1 27 27 LEU CD2 C 13 23.300 0.30 . . . . . . . . . . 4928 1 332 . 1 1 27 27 LEU N N 15 121.560 0.20 . . . . . . . . . . 4928 1 333 . 1 1 28 28 PHE HA H 1 4.647 0.01 . . . . . . . . . . 4928 1 334 . 1 1 28 28 PHE HB2 H 1 3.524 0.01 . . . . . . . . . . 4928 1 335 . 1 1 28 28 PHE HB3 H 1 3.054 0.01 . . . . . . . . . . 4928 1 336 . 1 1 28 28 PHE HD1 H 1 6.204 0.01 . . . . . . . . . . 4928 1 337 . 1 1 28 28 PHE HD2 H 1 6.204 0.01 . . . . . . . . . . 4928 1 338 . 1 1 28 28 PHE HE1 H 1 6.329 0.01 . . . . . . . . . . 4928 1 339 . 1 1 28 28 PHE HE2 H 1 6.329 0.01 . . . . . . . . . . 4928 1 340 . 1 1 28 28 PHE C C 13 177.974 0.30 . . . . . . . . . . 4928 1 341 . 1 1 28 28 PHE CA C 13 55.533 0.30 . . . . . . . . . . 4928 1 342 . 1 1 28 28 PHE CB C 13 37.409 0.30 . . . . . . . . . . 4928 1 343 . 1 1 29 29 CYS H H 1 7.523 0.01 . . . . . . . . . . 4928 1 344 . 1 1 29 29 CYS HA H 1 4.493 0.01 . . . . . . . . . . 4928 1 345 . 1 1 29 29 CYS HB2 H 1 2.749 0.01 . . . . . . . . . . 4928 1 346 . 1 1 29 29 CYS HB3 H 1 3.226 0.01 . . . . . . . . . . 4928 1 347 . 1 1 29 29 CYS C C 13 176.242 0.30 . . . . . . . . . . 4928 1 348 . 1 1 29 29 CYS CA C 13 62.292 0.30 . . . . . . . . . . 4928 1 349 . 1 1 29 29 CYS CB C 13 30.418 0.30 . . . . . . . . . . 4928 1 350 . 1 1 29 29 CYS N N 15 122.769 0.20 . . . . . . . . . . 4928 1 351 . 1 1 30 30 LEU H H 1 6.601 0.01 . . . . . . . . . . 4928 1 352 . 1 1 30 30 LEU HA H 1 4.247 0.01 . . . . . . . . . . 4928 1 353 . 1 1 30 30 LEU HB2 H 1 1.822 0.01 . . . . . . . . . . 4928 1 354 . 1 1 30 30 LEU HB3 H 1 1.516 0.01 . . . . . . . . . . 4928 1 355 . 1 1 30 30 LEU HG H 1 0.790 0.01 . . . . . . . . . . 4928 1 356 . 1 1 30 30 LEU HD11 H 1 0.820 0.01 . . . . . . . . . . 4928 1 357 . 1 1 30 30 LEU HD12 H 1 0.820 0.01 . . . . . . . . . . 4928 1 358 . 1 1 30 30 LEU HD13 H 1 0.820 0.01 . . . . . . . . . . 4928 1 359 . 1 1 30 30 LEU C C 13 176.214 0.30 . . . . . . . . . . 4928 1 360 . 1 1 30 30 LEU CA C 13 55.033 0.30 . . . . . . . . . . 4928 1 361 . 1 1 30 30 LEU CB C 13 43.897 0.30 . . . . . . . . . . 4928 1 362 . 1 1 30 30 LEU CG C 13 27.144 0.30 . . . . . . . . . . 4928 1 363 . 1 1 30 30 LEU CD1 C 13 23.243 0.30 . . . . . . . . . . 4928 1 364 . 1 1 30 30 LEU CD2 C 13 27.100 0.30 . . . . . . . . . . 4928 1 365 . 1 1 30 30 LEU N N 15 121.171 0.20 . . . . . . . . . . 4928 1 366 . 1 1 31 31 ARG H H 1 8.088 0.01 . . . . . . . . . . 4928 1 367 . 1 1 31 31 ARG HA H 1 4.629 0.01 . . . . . . . . . . 4928 1 368 . 1 1 31 31 ARG HB2 H 1 1.780 0.01 . . . . . . . . . . 4928 1 369 . 1 1 31 31 ARG HB3 H 1 1.725 0.01 . . . . . . . . . . 4928 1 370 . 1 1 31 31 ARG HG2 H 1 1.495 0.01 . . . . . . . . . . 4928 1 371 . 1 1 31 31 ARG HG3 H 1 1.495 0.01 . . . . . . . . . . 4928 1 372 . 1 1 31 31 ARG HD2 H 1 3.230 0.01 . . . . . . . . . . 4928 1 373 . 1 1 31 31 ARG HD3 H 1 3.150 0.01 . . . . . . . . . . 4928 1 374 . 1 1 31 31 ARG CA C 13 52.506 0.30 . . . . . . . . . . 4928 1 375 . 1 1 31 31 ARG CB C 13 32.535 0.30 . . . . . . . . . . 4928 1 376 . 1 1 31 31 ARG CG C 13 27.300 0.30 . . . . . . . . . . 4928 1 377 . 1 1 31 31 ARG CD C 13 43.300 0.30 . . . . . . . . . . 4928 1 378 . 1 1 31 31 ARG N N 15 118.748 0.20 . . . . . . . . . . 4928 1 379 . 1 1 32 32 PRO HA H 1 4.632 0.01 . . . . . . . . . . 4928 1 380 . 1 1 32 32 PRO HB2 H 1 2.438 0.01 . . . . . . . . . . 4928 1 381 . 1 1 32 32 PRO HB3 H 1 2.122 0.01 . . . . . . . . . . 4928 1 382 . 1 1 32 32 PRO HG2 H 1 1.927 0.01 . . . . . . . . . . 4928 1 383 . 1 1 32 32 PRO HD2 H 1 3.638 0.01 . . . . . . . . . . 4928 1 384 . 1 1 32 32 PRO HD3 H 1 3.521 0.01 . . . . . . . . . . 4928 1 385 . 1 1 32 32 PRO C C 13 175.804 0.30 . . . . . . . . . . 4928 1 386 . 1 1 32 32 PRO CA C 13 63.119 0.30 . . . . . . . . . . 4928 1 387 . 1 1 32 32 PRO CB C 13 34.410 0.30 . . . . . . . . . . 4928 1 388 . 1 1 32 32 PRO CG C 13 25.584 0.30 . . . . . . . . . . 4928 1 389 . 1 1 32 32 PRO CD C 13 49.940 0.30 . . . . . . . . . . 4928 1 390 . 1 1 33 33 ALA H H 1 8.200 0.01 . . . . . . . . . . 4928 1 391 . 1 1 33 33 ALA HA H 1 4.073 0.01 . . . . . . . . . . 4928 1 392 . 1 1 33 33 ALA HB1 H 1 1.294 0.01 . . . . . . . . . . 4928 1 393 . 1 1 33 33 ALA HB2 H 1 1.294 0.01 . . . . . . . . . . 4928 1 394 . 1 1 33 33 ALA HB3 H 1 1.294 0.01 . . . . . . . . . . 4928 1 395 . 1 1 33 33 ALA C C 13 178.578 0.30 . . . . . . . . . . 4928 1 396 . 1 1 33 33 ALA CA C 13 53.037 0.30 . . . . . . . . . . 4928 1 397 . 1 1 33 33 ALA CB C 13 18.873 0.30 . . . . . . . . . . 4928 1 398 . 1 1 33 33 ALA N N 15 122.862 0.20 . . . . . . . . . . 4928 1 399 . 1 1 34 34 LEU H H 1 7.281 0.01 . . . . . . . . . . 4928 1 400 . 1 1 34 34 LEU HA H 1 4.478 0.01 . . . . . . . . . . 4928 1 401 . 1 1 34 34 LEU HB2 H 1 1.502 0.01 . . . . . . . . . . 4928 1 402 . 1 1 34 34 LEU HG H 1 1.745 0.01 . . . . . . . . . . 4928 1 403 . 1 1 34 34 LEU HD11 H 1 0.661 0.01 . . . . . . . . . . 4928 1 404 . 1 1 34 34 LEU HD12 H 1 0.661 0.01 . . . . . . . . . . 4928 1 405 . 1 1 34 34 LEU HD13 H 1 0.661 0.01 . . . . . . . . . . 4928 1 406 . 1 1 34 34 LEU HD21 H 1 0.516 0.01 . . . . . . . . . . 4928 1 407 . 1 1 34 34 LEU HD22 H 1 0.516 0.01 . . . . . . . . . . 4928 1 408 . 1 1 34 34 LEU HD23 H 1 0.516 0.01 . . . . . . . . . . 4928 1 409 . 1 1 34 34 LEU C C 13 177.085 0.30 . . . . . . . . . . 4928 1 410 . 1 1 34 34 LEU CA C 13 53.150 0.30 . . . . . . . . . . 4928 1 411 . 1 1 34 34 LEU CB C 13 44.870 0.30 . . . . . . . . . . 4928 1 412 . 1 1 34 34 LEU CG C 13 27.263 0.30 . . . . . . . . . . 4928 1 413 . 1 1 34 34 LEU CD1 C 13 25.162 0.30 . . . . . . . . . . 4928 1 414 . 1 1 34 34 LEU CD2 C 13 22.825 0.30 . . . . . . . . . . 4928 1 415 . 1 1 34 34 LEU N N 15 119.137 0.20 . . . . . . . . . . 4928 1 416 . 1 1 35 35 TYR H H 1 8.599 0.01 . . . . . . . . . . 4928 1 417 . 1 1 35 35 TYR HA H 1 4.485 0.01 . . . . . . . . . . 4928 1 418 . 1 1 35 35 TYR HB2 H 1 2.777 0.01 . . . . . . . . . . 4928 1 419 . 1 1 35 35 TYR HB3 H 1 3.200 0.01 . . . . . . . . . . 4928 1 420 . 1 1 35 35 TYR HD1 H 1 7.279 0.01 . . . . . . . . . . 4928 1 421 . 1 1 35 35 TYR HD2 H 1 7.279 0.01 . . . . . . . . . . 4928 1 422 . 1 1 35 35 TYR HE1 H 1 7.115 0.01 . . . . . . . . . . 4928 1 423 . 1 1 35 35 TYR HE2 H 1 7.115 0.01 . . . . . . . . . . 4928 1 424 . 1 1 35 35 TYR C C 13 176.271 0.30 . . . . . . . . . . 4928 1 425 . 1 1 35 35 TYR CA C 13 57.966 0.30 . . . . . . . . . . 4928 1 426 . 1 1 35 35 TYR CB C 13 39.611 0.30 . . . . . . . . . . 4928 1 427 . 1 1 35 35 TYR N N 15 116.927 0.20 . . . . . . . . . . 4928 1 428 . 1 1 36 36 GLU H H 1 7.438 0.01 . . . . . . . . . . 4928 1 429 . 1 1 36 36 GLU HA H 1 4.511 0.01 . . . . . . . . . . 4928 1 430 . 1 1 36 36 GLU HB2 H 1 2.026 0.01 . . . . . . . . . . 4928 1 431 . 1 1 36 36 GLU HB3 H 1 1.854 0.01 . . . . . . . . . . 4928 1 432 . 1 1 36 36 GLU HG2 H 1 2.146 0.01 . . . . . . . . . . 4928 1 433 . 1 1 36 36 GLU HG3 H 1 2.146 0.01 . . . . . . . . . . 4928 1 434 . 1 1 36 36 GLU C C 13 175.603 0.30 . . . . . . . . . . 4928 1 435 . 1 1 36 36 GLU CA C 13 53.889 0.30 . . . . . . . . . . 4928 1 436 . 1 1 36 36 GLU CB C 13 32.661 0.30 . . . . . . . . . . 4928 1 437 . 1 1 36 36 GLU CG C 13 35.266 0.30 . . . . . . . . . . 4928 1 438 . 1 1 36 36 GLU N N 15 116.912 0.20 . . . . . . . . . . 4928 1 439 . 1 1 37 37 VAL H H 1 8.717 0.01 . . . . . . . . . . 4928 1 440 . 1 1 37 37 VAL HA H 1 3.832 0.01 . . . . . . . . . . 4928 1 441 . 1 1 37 37 VAL HB H 1 2.026 0.01 . . . . . . . . . . 4928 1 442 . 1 1 37 37 VAL HG11 H 1 1.000 0.01 . . . . . . . . . . 4928 1 443 . 1 1 37 37 VAL HG12 H 1 1.000 0.01 . . . . . . . . . . 4928 1 444 . 1 1 37 37 VAL HG13 H 1 1.000 0.01 . . . . . . . . . . 4928 1 445 . 1 1 37 37 VAL HG21 H 1 0.965 0.01 . . . . . . . . . . 4928 1 446 . 1 1 37 37 VAL HG22 H 1 0.965 0.01 . . . . . . . . . . 4928 1 447 . 1 1 37 37 VAL HG23 H 1 0.965 0.01 . . . . . . . . . . 4928 1 448 . 1 1 37 37 VAL CA C 13 61.219 0.30 . . . . . . . . . . 4928 1 449 . 1 1 37 37 VAL CB C 13 32.477 0.30 . . . . . . . . . . 4928 1 450 . 1 1 37 37 VAL CG1 C 13 20.800 0.30 . . . . . . . . . . 4928 1 451 . 1 1 37 37 VAL CG2 C 13 21.562 0.30 . . . . . . . . . . 4928 1 452 . 1 1 37 37 VAL N N 15 123.962 0.20 . . . . . . . . . . 4928 1 453 . 1 1 38 38 PRO HA H 1 4.370 0.01 . . . . . . . . . . 4928 1 454 . 1 1 38 38 PRO HB2 H 1 2.335 0.01 . . . . . . . . . . 4928 1 455 . 1 1 38 38 PRO HB3 H 1 1.959 0.01 . . . . . . . . . . 4928 1 456 . 1 1 38 38 PRO HG2 H 1 1.946 0.01 . . . . . . . . . . 4928 1 457 . 1 1 38 38 PRO HG3 H 1 1.697 0.01 . . . . . . . . . . 4928 1 458 . 1 1 38 38 PRO HD2 H 1 3.586 0.01 . . . . . . . . . . 4928 1 459 . 1 1 38 38 PRO HD3 H 1 3.362 0.01 . . . . . . . . . . 4928 1 460 . 1 1 38 38 PRO C C 13 177.034 0.30 . . . . . . . . . . 4928 1 461 . 1 1 38 38 PRO CA C 13 62.808 0.30 . . . . . . . . . . 4928 1 462 . 1 1 38 38 PRO CB C 13 32.538 0.30 . . . . . . . . . . 4928 1 463 . 1 1 38 38 PRO CG C 13 27.346 0.30 . . . . . . . . . . 4928 1 464 . 1 1 38 38 PRO CD C 13 50.927 0.30 . . . . . . . . . . 4928 1 465 . 1 1 39 39 ASP H H 1 8.492 0.01 . . . . . . . . . . 4928 1 466 . 1 1 39 39 ASP HA H 1 4.615 0.01 . . . . . . . . . . 4928 1 467 . 1 1 39 39 ASP HB2 H 1 2.707 0.01 . . . . . . . . . . 4928 1 468 . 1 1 39 39 ASP HB3 H 1 2.685 0.01 . . . . . . . . . . 4928 1 469 . 1 1 39 39 ASP C C 13 177.575 0.30 . . . . . . . . . . 4928 1 470 . 1 1 39 39 ASP CA C 13 54.333 0.30 . . . . . . . . . . 4928 1 471 . 1 1 39 39 ASP CB C 13 41.641 0.30 . . . . . . . . . . 4928 1 472 . 1 1 39 39 ASP N N 15 121.562 0.20 . . . . . . . . . . 4928 1 473 . 1 1 40 40 GLY H H 1 8.075 0.01 . . . . . . . . . . 4928 1 474 . 1 1 40 40 GLY HA2 H 1 4.026 0.01 . . . . . . . . . . 4928 1 475 . 1 1 40 40 GLY HA3 H 1 4.026 0.01 . . . . . . . . . . 4928 1 476 . 1 1 40 40 GLY C C 13 174.274 0.30 . . . . . . . . . . 4928 1 477 . 1 1 40 40 GLY CA C 13 44.944 0.30 . . . . . . . . . . 4928 1 478 . 1 1 40 40 GLY N N 15 109.849 0.30 . . . . . . . . . . 4928 1 479 . 1 1 41 41 GLU H H 1 8.390 0.01 . . . . . . . . . . 4928 1 480 . 1 1 41 41 GLU HA H 1 4.436 0.01 . . . . . . . . . . 4928 1 481 . 1 1 41 41 GLU HB2 H 1 1.976 0.01 . . . . . . . . . . 4928 1 482 . 1 1 41 41 GLU HG2 H 1 2.306 0.01 . . . . . . . . . . 4928 1 483 . 1 1 41 41 GLU HG3 H 1 2.306 0.01 . . . . . . . . . . 4928 1 484 . 1 1 41 41 GLU C C 13 176.991 0.30 . . . . . . . . . . 4928 1 485 . 1 1 41 41 GLU CA C 13 56.981 0.30 . . . . . . . . . . 4928 1 486 . 1 1 41 41 GLU CB C 13 30.556 0.30 . . . . . . . . . . 4928 1 487 . 1 1 41 41 GLU CG C 13 36.583 0.30 . . . . . . . . . . 4928 1 488 . 1 1 41 41 GLU N N 15 121.558 0.20 . . . . . . . . . . 4928 1 489 . 1 1 42 42 TRP H H 1 9.134 0.01 . . . . . . . . . . 4928 1 490 . 1 1 42 42 TRP HA H 1 4.426 0.01 . . . . . . . . . . 4928 1 491 . 1 1 42 42 TRP HB2 H 1 3.197 0.01 . . . . . . . . . . 4928 1 492 . 1 1 42 42 TRP HB3 H 1 2.969 0.01 . . . . . . . . . . 4928 1 493 . 1 1 42 42 TRP HD1 H 1 7.248 0.01 . . . . . . . . . . 4928 1 494 . 1 1 42 42 TRP HE1 H 1 9.808 0.01 . . . . . . . . . . 4928 1 495 . 1 1 42 42 TRP HZ2 H 1 7.075 0.01 . . . . . . . . . . 4928 1 496 . 1 1 42 42 TRP HH2 H 1 6.050 0.01 . . . . . . . . . . 4928 1 497 . 1 1 42 42 TRP C C 13 174.379 0.30 . . . . . . . . . . 4928 1 498 . 1 1 42 42 TRP CA C 13 59.869 0.30 . . . . . . . . . . 4928 1 499 . 1 1 42 42 TRP CB C 13 30.650 0.30 . . . . . . . . . . 4928 1 500 . 1 1 42 42 TRP N N 15 125.802 0.20 . . . . . . . . . . 4928 1 501 . 1 1 42 42 TRP NE1 N 15 128.936 0.20 . . . . . . . . . . 4928 1 502 . 1 1 43 43 GLN H H 1 6.716 0.01 . . . . . . . . . . 4928 1 503 . 1 1 43 43 GLN HA H 1 5.080 0.01 . . . . . . . . . . 4928 1 504 . 1 1 43 43 GLN HB2 H 1 1.590 0.01 . . . . . . . . . . 4928 1 505 . 1 1 43 43 GLN HB3 H 1 1.559 0.01 . . . . . . . . . . 4928 1 506 . 1 1 43 43 GLN HG2 H 1 2.161 0.01 . . . . . . . . . . 4928 1 507 . 1 1 43 43 GLN HE21 H 1 6.514 0.01 . . . . . . . . . . 4928 1 508 . 1 1 43 43 GLN HE22 H 1 7.567 0.01 . . . . . . . . . . 4928 1 509 . 1 1 43 43 GLN C C 13 174.410 0.30 . . . . . . . . . . 4928 1 510 . 1 1 43 43 GLN CA C 13 53.114 0.30 . . . . . . . . . . 4928 1 511 . 1 1 43 43 GLN CB C 13 31.364 0.30 . . . . . . . . . . 4928 1 512 . 1 1 43 43 GLN CG C 13 34.256 0.30 . . . . . . . . . . 4928 1 513 . 1 1 43 43 GLN N N 15 123.606 0.20 . . . . . . . . . . 4928 1 514 . 1 1 44 44 CYS H H 1 8.967 0.01 . . . . . . . . . . 4928 1 515 . 1 1 44 44 CYS HA H 1 3.577 0.01 . . . . . . . . . . 4928 1 516 . 1 1 44 44 CYS HB2 H 1 2.697 0.01 . . . . . . . . . . 4928 1 517 . 1 1 44 44 CYS HB3 H 1 2.194 0.01 . . . . . . . . . . 4928 1 518 . 1 1 44 44 CYS CA C 13 56.962 0.30 . . . . . . . . . . 4928 1 519 . 1 1 44 44 CYS CB C 13 30.863 0.30 . . . . . . . . . . 4928 1 520 . 1 1 44 44 CYS N N 15 126.588 0.20 . . . . . . . . . . 4928 1 521 . 1 1 45 45 PRO HA H 1 4.096 0.01 . . . . . . . . . . 4928 1 522 . 1 1 45 45 PRO HB2 H 1 2.387 0.01 . . . . . . . . . . 4928 1 523 . 1 1 45 45 PRO HB3 H 1 1.891 0.01 . . . . . . . . . . 4928 1 524 . 1 1 45 45 PRO HG2 H 1 2.093 0.01 . . . . . . . . . . 4928 1 525 . 1 1 45 45 PRO HG3 H 1 1.991 0.01 . . . . . . . . . . 4928 1 526 . 1 1 45 45 PRO HD2 H 1 3.330 0.01 . . . . . . . . . . 4928 1 527 . 1 1 45 45 PRO HD3 H 1 3.157 0.01 . . . . . . . . . . 4928 1 528 . 1 1 45 45 PRO C C 13 178.930 0.30 . . . . . . . . . . 4928 1 529 . 1 1 45 45 PRO CA C 13 64.874 0.30 . . . . . . . . . . 4928 1 530 . 1 1 45 45 PRO CB C 13 32.016 0.30 . . . . . . . . . . 4928 1 531 . 1 1 45 45 PRO CG C 13 28.160 0.30 . . . . . . . . . . 4928 1 532 . 1 1 45 45 PRO CD C 13 50.144 0.30 . . . . . . . . . . 4928 1 533 . 1 1 46 46 ALA H H 1 8.154 0.01 . . . . . . . . . . 4928 1 534 . 1 1 46 46 ALA HA H 1 4.295 0.01 . . . . . . . . . . 4928 1 535 . 1 1 46 46 ALA HB1 H 1 1.544 0.01 . . . . . . . . . . 4928 1 536 . 1 1 46 46 ALA HB2 H 1 1.544 0.01 . . . . . . . . . . 4928 1 537 . 1 1 46 46 ALA HB3 H 1 1.544 0.01 . . . . . . . . . . 4928 1 538 . 1 1 46 46 ALA C C 13 180.034 0.30 . . . . . . . . . . 4928 1 539 . 1 1 46 46 ALA CA C 13 54.038 0.30 . . . . . . . . . . 4928 1 540 . 1 1 46 46 ALA CB C 13 20.102 0.30 . . . . . . . . . . 4928 1 541 . 1 1 46 46 ALA N N 15 120.253 0.20 . . . . . . . . . . 4928 1 542 . 1 1 47 47 CYS H H 1 7.885 0.01 . . . . . . . . . . 4928 1 543 . 1 1 47 47 CYS HA H 1 4.029 0.01 . . . . . . . . . . 4928 1 544 . 1 1 47 47 CYS HB2 H 1 2.605 0.01 . . . . . . . . . . 4928 1 545 . 1 1 47 47 CYS HB3 H 1 2.827 0.01 . . . . . . . . . . 4928 1 546 . 1 1 47 47 CYS C C 13 176.520 0.30 . . . . . . . . . . 4928 1 547 . 1 1 47 47 CYS CA C 13 62.013 0.30 . . . . . . . . . . 4928 1 548 . 1 1 47 47 CYS CB C 13 30.669 0.30 . . . . . . . . . . 4928 1 549 . 1 1 47 47 CYS N N 15 121.884 0.20 . . . . . . . . . . 4928 1 550 . 1 1 48 48 GLN H H 1 7.661 0.01 . . . . . . . . . . 4928 1 551 . 1 1 48 48 GLN HA H 1 4.238 0.01 . . . . . . . . . . 4928 1 552 . 1 1 48 48 GLN HB2 H 1 1.912 0.01 . . . . . . . . . . 4928 1 553 . 1 1 48 48 GLN HB3 H 1 1.752 0.01 . . . . . . . . . . 4928 1 554 . 1 1 48 48 GLN HG2 H 1 2.245 0.01 . . . . . . . . . . 4928 1 555 . 1 1 48 48 GLN HE21 H 1 6.693 0.01 . . . . . . . . . . 4928 1 556 . 1 1 48 48 GLN HE22 H 1 7.236 0.01 . . . . . . . . . . 4928 1 557 . 1 1 48 48 GLN CA C 13 53.927 0.30 . . . . . . . . . . 4928 1 558 . 1 1 48 48 GLN CB C 13 28.818 0.30 . . . . . . . . . . 4928 1 559 . 1 1 48 48 GLN N N 15 119.710 0.20 . . . . . . . . . . 4928 1 560 . 1 1 48 48 GLN NE2 N 15 112.837 0.20 . . . . . . . . . . 4928 1 561 . 1 1 49 49 PRO HA H 1 4.361 0.01 . . . . . . . . . . 4928 1 562 . 1 1 49 49 PRO HB2 H 1 2.279 0.01 . . . . . . . . . . 4928 1 563 . 1 1 49 49 PRO HB3 H 1 1.926 0.01 . . . . . . . . . . 4928 1 564 . 1 1 49 49 PRO HG2 H 1 1.952 0.01 . . . . . . . . . . 4928 1 565 . 1 1 49 49 PRO HG3 H 1 1.079 0.01 . . . . . . . . . . 4928 1 566 . 1 1 49 49 PRO HD2 H 1 3.590 0.01 . . . . . . . . . . 4928 1 567 . 1 1 49 49 PRO HD3 H 1 3.466 0.01 . . . . . . . . . . 4928 1 568 . 1 1 49 49 PRO C C 13 177.695 0.30 . . . . . . . . . . 4928 1 569 . 1 1 49 49 PRO CA C 13 62.904 0.30 . . . . . . . . . . 4928 1 570 . 1 1 49 49 PRO CB C 13 32.085 0.30 . . . . . . . . . . 4928 1 571 . 1 1 49 49 PRO CG C 13 27.420 0.30 . . . . . . . . . . 4928 1 572 . 1 1 49 49 PRO CD C 13 50.212 0.30 . . . . . . . . . . 4928 1 573 . 1 1 50 50 ALA H H 1 8.413 0.01 . . . . . . . . . . 4928 1 574 . 1 1 50 50 ALA HA H 1 4.415 0.01 . . . . . . . . . . 4928 1 575 . 1 1 50 50 ALA HB1 H 1 1.445 0.01 . . . . . . . . . . 4928 1 576 . 1 1 50 50 ALA HB2 H 1 1.445 0.01 . . . . . . . . . . 4928 1 577 . 1 1 50 50 ALA HB3 H 1 1.445 0.01 . . . . . . . . . . 4928 1 578 . 1 1 50 50 ALA C C 13 178.187 0.30 . . . . . . . . . . 4928 1 579 . 1 1 50 50 ALA CA C 13 52.297 0.30 . . . . . . . . . . 4928 1 580 . 1 1 50 50 ALA CB C 13 19.170 0.30 . . . . . . . . . . 4928 1 581 . 1 1 50 50 ALA N N 15 125.239 0.20 . . . . . . . . . . 4928 1 582 . 1 1 51 51 THR H H 1 7.737 0.01 . . . . . . . . . . 4928 1 583 . 1 1 51 51 THR HA H 1 4.112 0.01 . . . . . . . . . . 4928 1 584 . 1 1 51 51 THR HB H 1 4.249 0.01 . . . . . . . . . . 4928 1 585 . 1 1 51 51 THR HG21 H 1 1.168 0.01 . . . . . . . . . . 4928 1 586 . 1 1 51 51 THR HG22 H 1 1.168 0.01 . . . . . . . . . . 4928 1 587 . 1 1 51 51 THR HG23 H 1 1.168 0.01 . . . . . . . . . . 4928 1 588 . 1 1 51 51 THR CA C 13 63.186 0.30 . . . . . . . . . . 4928 1 589 . 1 1 51 51 THR CB C 13 70.697 0.30 . . . . . . . . . . 4928 1 590 . 1 1 51 51 THR CG2 C 13 22.379 0.30 . . . . . . . . . . 4928 1 591 . 1 1 51 51 THR N N 15 118.755 0.20 . . . . . . . . . . 4928 1 stop_ save_