data_10015 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 10015 _Entry.Title ; Assignments of a HIV-1 integrase Zn finger domain mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-12-04 _Entry.Accession_date 2005-12-04 _Entry.Last_release_date 2007-02-07 _Entry.Original_release_date 2007-02-07 _Entry.Origination author _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 Yusuke Nomura . . . 10015 2 Takao Masuda . . . 10015 3 Gota Kawai . . . 10015 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 10015 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 130 10015 '15N chemical shifts' 48 10015 '1H chemical shifts' 182 10015 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 . . 2007-02-07 2005-12-04 original author . 10015 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 10015 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16672276 _Citation.Full_citation . _Citation.Title ; Structural Analysis of a Mutant of the HIV-1 Integrase Zinc Finger Domain That Forms a Single Conformation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biochem. (Tokyo)' _Citation.Journal_name_full . _Citation.Journal_volume 139 _Citation.Journal_issue 4 _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 753 _Citation.Page_last 759 _Citation.Year 2006 _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 Yusuke Nomura . . . 10015 1 2 Takao Masuda . . . 10015 1 3 Gota Kawai . . . 10015 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 10015 _Assembly.ID 1 _Assembly.Name 'integrase Zn finger domain mutant' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _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_ _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 'integrase Zn finger domain mutant' 1 $HIV-1_integrase . . yes native no no . . . 10015 1 2 'ZINC (II) ION' 2 $ZN . . no native no no diamagnetic 'structural zinc' . 10015 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 SING . 1 . 1 HIS 12 12 NE2 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 10015 1 2 coordination SING . 1 . 1 HIS 16 16 ND1 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 10015 1 3 coordination SING . 1 . 1 CYS 40 40 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 10015 1 4 coordination SING . 1 . 1 CYS 43 43 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 10015 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HIV-1_integrase _Entity.Sf_category entity _Entity.Sf_framecode HIV-1_integrase _Entity.Entry_ID 10015 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Y15A _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 ; FLDGIDKAQEEHEKAHSNWR AMASDFNLPPVVAKEIVASC DKCQLKGEAMHGQVD ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 55 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _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 2015-11-26 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 1K6Y . "Crystal Structure Of A Two-Domain Fragment Of Hiv-1 Integrase" . . . . . 100.00 212 98.18 98.18 4.17e-30 . . . . 10015 1 2 no PDB 1WJA . "Solution Structure Of The N-Terminal Zn Binding Domain Of Hiv-1 Integrase (D Form), Nmr, Regularized Mean Structure" . . . . . 85.45 47 97.87 97.87 7.50e-25 . . . . 10015 1 3 no PDB 1WJB . "Solution Structure Of The N-Terminal Zn Binding Domain Of Hiv-1 Integrase (D Form), Nmr, 40 Structures" . . . . . 100.00 55 98.18 98.18 4.50e-31 . . . . 10015 1 4 no PDB 1WJC . "Solution Structure Of The N-Terminal Zn Binding Domain Of Hiv-1 Integrase (E Form), Nmr, Regularized Mean Structure" . . . . . 85.45 47 97.87 97.87 7.50e-25 . . . . 10015 1 5 no PDB 1WJD . "Solution Structure Of The N-Terminal Zn Binding Domain Of Hiv-1 Integrase (E Form), Nmr, 38 Structures" . . . . . 100.00 55 98.18 98.18 4.50e-31 . . . . 10015 1 6 no DBJ BAA00993 . "pol polyprotein [Human immunodeficiency virus 1]" . . . . . 100.00 1003 98.18 98.18 1.09e-28 . . . . 10015 1 7 no DBJ BAB85751 . "Gag-pol fusion polyprotein [Human immunodeficiency virus 1]" . . . . . 100.00 1434 98.18 98.18 2.57e-28 . . . . 10015 1 8 no DBJ BAF34642 . "pol polyprotein [HIV-1 vector pNL-DT5R]" . . . . . 100.00 1003 98.18 98.18 1.32e-28 . . . . 10015 1 9 no DBJ BAG31016 . "pol polyprotein [Human immunodeficiency virus 1]" . . . . . 100.00 1003 98.18 98.18 1.83e-28 . . . . 10015 1 10 no DBJ BAG31025 . "pol polyprotein [Human immunodeficiency virus 1]" . . . . . 100.00 1003 98.18 98.18 1.58e-28 . . . . 10015 1 11 no EMBL CAA06947 . "pol polyprotein precursor [Human immunodeficiency virus 1]" . . . . . 100.00 1006 98.18 98.18 7.78e-29 . . . . 10015 1 12 no EMBL CAA77622 . "pol polyprotein [Human immunodeficiency virus 1]" . . . . . 100.00 912 98.18 98.18 1.02e-28 . . . . 10015 1 13 no EMBL CAB58981 . "POL protein [Human immunodeficiency virus 1]" . . . . . 100.00 1003 98.18 98.18 1.58e-28 . . . . 10015 1 14 no EMBL CBM41433 . "polyprotein [HIV-1 M:B 11601408488]" . . . . . 100.00 276 98.18 98.18 1.30e-29 . . . . 10015 1 15 no EMBL CDX10560 . "pol polyprotein, integrase region, partial [HIV-1 M:CRF45_cpx/U_1523Hald]" . . . . . 100.00 280 98.18 98.18 1.84e-29 . . . . 10015 1 16 no GB AAA44653 . "pol polyprotein, partial [Human immunodeficiency virus 1]" . . . . . 100.00 1015 98.18 98.18 9.27e-29 . . . . 10015 1 17 no GB AAA44988 . "pol polyprotein (NH2-terminus uncertain), partial [Human immunodeficiency virus 1]" . . . . . 100.00 1003 98.18 98.18 1.32e-28 . . . . 10015 1 18 no GB AAA83392 . "pol polyprotein [Human immunodeficiency virus 1]" . . . . . 100.00 1003 98.18 98.18 1.16e-28 . . . . 10015 1 19 no GB AAB04037 . "pol, partial [Human immunodeficiency virus 1]" . . . . . 100.00 1003 98.18 98.18 1.32e-28 . . . . 10015 1 20 no GB AAB47928 . "pol polyprotein, partial [Human immunodeficiency virus 1]" . . . . . 100.00 1003 98.18 98.18 7.75e-29 . . . . 10015 1 21 no SP P04587 . "RecName: Full=Gag-Pol polyprotein; AltName: Full=Pr160Gag-Pol; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: " . . . . . 100.00 1447 98.18 98.18 2.46e-28 . . . . 10015 1 22 no SP P12497 . "RecName: Full=Gag-Pol polyprotein; AltName: Full=Pr160Gag-Pol; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: " . . . . . 100.00 1435 98.18 98.18 3.06e-28 . . . . 10015 1 23 no SP P20892 . "RecName: Full=Gag-Pol polyprotein; AltName: Full=Pr160Gag-Pol; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: " . . . . . 100.00 1434 98.18 98.18 2.92e-28 . . . . 10015 1 24 no SP P35963 . "RecName: Full=Gag-Pol polyprotein; AltName: Full=Pr160Gag-Pol; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: " . . . . . 100.00 1435 98.18 98.18 2.62e-28 . . . . 10015 1 25 no SP Q9QBZ1 . "RecName: Full=Gag-Pol polyprotein; AltName: Full=Pr160Gag-Pol; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: " . . . . . 100.00 1434 98.18 98.18 3.06e-28 . . . . 10015 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 . PHE . 10015 1 2 . LEU . 10015 1 3 . ASP . 10015 1 4 . GLY . 10015 1 5 . ILE . 10015 1 6 . ASP . 10015 1 7 . LYS . 10015 1 8 . ALA . 10015 1 9 . GLN . 10015 1 10 . GLU . 10015 1 11 . GLU . 10015 1 12 . HIS . 10015 1 13 . GLU . 10015 1 14 . LYS . 10015 1 15 . ALA . 10015 1 16 . HIS . 10015 1 17 . SER . 10015 1 18 . ASN . 10015 1 19 . TRP . 10015 1 20 . ARG . 10015 1 21 . ALA . 10015 1 22 . MET . 10015 1 23 . ALA . 10015 1 24 . SER . 10015 1 25 . ASP . 10015 1 26 . PHE . 10015 1 27 . ASN . 10015 1 28 . LEU . 10015 1 29 . PRO . 10015 1 30 . PRO . 10015 1 31 . VAL . 10015 1 32 . VAL . 10015 1 33 . ALA . 10015 1 34 . LYS . 10015 1 35 . GLU . 10015 1 36 . ILE . 10015 1 37 . VAL . 10015 1 38 . ALA . 10015 1 39 . SER . 10015 1 40 . CYS . 10015 1 41 . ASP . 10015 1 42 . LYS . 10015 1 43 . CYS . 10015 1 44 . GLN . 10015 1 45 . LEU . 10015 1 46 . LYS . 10015 1 47 . GLY . 10015 1 48 . GLU . 10015 1 49 . ALA . 10015 1 50 . MET . 10015 1 51 . HIS . 10015 1 52 . GLY . 10015 1 53 . GLN . 10015 1 54 . VAL . 10015 1 55 . ASP . 10015 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 . PHE 1 1 10015 1 . LEU 2 2 10015 1 . ASP 3 3 10015 1 . GLY 4 4 10015 1 . ILE 5 5 10015 1 . ASP 6 6 10015 1 . LYS 7 7 10015 1 . ALA 8 8 10015 1 . GLN 9 9 10015 1 . GLU 10 10 10015 1 . GLU 11 11 10015 1 . HIS 12 12 10015 1 . GLU 13 13 10015 1 . LYS 14 14 10015 1 . ALA 15 15 10015 1 . HIS 16 16 10015 1 . SER 17 17 10015 1 . ASN 18 18 10015 1 . TRP 19 19 10015 1 . ARG 20 20 10015 1 . ALA 21 21 10015 1 . MET 22 22 10015 1 . ALA 23 23 10015 1 . SER 24 24 10015 1 . ASP 25 25 10015 1 . PHE 26 26 10015 1 . ASN 27 27 10015 1 . LEU 28 28 10015 1 . PRO 29 29 10015 1 . PRO 30 30 10015 1 . VAL 31 31 10015 1 . VAL 32 32 10015 1 . ALA 33 33 10015 1 . LYS 34 34 10015 1 . GLU 35 35 10015 1 . ILE 36 36 10015 1 . VAL 37 37 10015 1 . ALA 38 38 10015 1 . SER 39 39 10015 1 . CYS 40 40 10015 1 . ASP 41 41 10015 1 . LYS 42 42 10015 1 . CYS 43 43 10015 1 . GLN 44 44 10015 1 . LEU 45 45 10015 1 . LYS 46 46 10015 1 . GLY 47 47 10015 1 . GLU 48 48 10015 1 . ALA 49 49 10015 1 . MET 50 50 10015 1 . HIS 51 51 10015 1 . GLY 52 52 10015 1 . GLN 53 53 10015 1 . VAL 54 54 10015 1 . ASP 55 55 10015 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 10015 _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 . _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 . 10015 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 10015 _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 $HIV-1_integrase . 11676 . . HIV-1 'human immunodeficiency virus' . . Viruses . Lentivirus 'Human immunodeficiency virus 1' . . . . . . . . . . . . . . . . . . . . . 10015 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 10015 _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 $HIV-1_integrase . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10015 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 10015 _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 Sep 14 14:45:26 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 InChI=1S/Zn/q+2 InChI InChI 1.03 10015 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 10015 ZN [Zn++] SMILES CACTVS 3.341 10015 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 10015 ZN [Zn+2] SMILES ACDLabs 10.04 10015 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 10015 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 10015 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 10015 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 10015 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 . 10015 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_y15a _Sample.Sf_category sample _Sample.Sf_framecode y15a _Sample.Entry_ID 10015 _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 Y15A '[U-13C; U-15N]' 1 $assembly . . . . 1.8 . . mM 0.1 . . . 10015 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 10015 _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 pH 10015 1 temperature 293 0.1 K 10015 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer _NMR_spectrometer.Entry_ID 10015 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_500MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500MHz_spectrometer _NMR_spectrometer.Entry_ID 10015 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 10015 _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 '1H-15N HSQC' no . . . . . . . . . . 1 $y15a . . . 1 $condition_1 . . . 2 $500MHz_spectrometer . . . . . . . . . . . . . . . . 10015 1 2 '1H-13C HSQC' no . . . . . . . . . . 1 $y15a . . . 1 $condition_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 10015 1 3 HBHACONH no . . . . . . . . . . 1 $y15a . . . 1 $condition_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 10015 1 4 HNCA no . . . . . . . . . . 1 $y15a . . . 1 $condition_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 10015 1 5 HN(CO)CA no . . . . . . . . . . 1 $y15a . . . 1 $condition_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 10015 1 6 CBCANH no . . . . . . . . . . 1 $y15a . . . 1 $condition_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 10015 1 7 CBCA(CO)NH no . . . . . . . . . . 1 $y15a . . . 1 $condition_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 10015 1 8 HNCO no . . . . . . . . . . 1 $y15a . . . 1 $condition_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 10015 1 9 HNCACO no . . . . . . . . . . 1 $y15a . . . 1 $condition_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 10015 1 stop_ save_ save_1H-15N_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H-15N_HSQC _NMR_spec_expt.Entry_ID 10015 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 2 _NMR_spec_expt.NMR_spectrometer_label $500MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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_1H-13C_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H-13C_HSQC _NMR_spec_expt.Entry_ID 10015 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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_HBHACONH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HBHACONH _NMR_spec_expt.Entry_ID 10015 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HBHACONH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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_HNCA _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HNCA _NMR_spec_expt.Entry_ID 10015 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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_HN(CO)CA _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HN(CO)CA _NMR_spec_expt.Entry_ID 10015 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HN(CO)CA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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_CBCANH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode CBCANH _NMR_spec_expt.Entry_ID 10015 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name CBCANH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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_CBCA(CO)NH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode CBCA(CO)NH _NMR_spec_expt.Entry_ID 10015 _NMR_spec_expt.ID 7 _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 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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_HNCO _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HNCO _NMR_spec_expt.Entry_ID 10015 _NMR_spec_expt.ID 8 _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 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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_HNCACO _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HNCACO _NMR_spec_expt.Entry_ID 10015 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name HNCACO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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 10015 _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 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 10015 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 10015 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 10015 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_IN_Y15A _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode IN_Y15A _Assigned_chem_shift_list.Entry_ID 10015 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1H-15N HSQC' 1 $y15a isotropic 10015 1 2 '1H-13C HSQC' 1 $y15a isotropic 10015 1 3 HBHACONH 1 $y15a isotropic 10015 1 4 HNCA 1 $y15a isotropic 10015 1 5 HN(CO)CA 1 $y15a isotropic 10015 1 6 CBCANH 1 $y15a isotropic 10015 1 7 CBCA(CO)NH 1 $y15a isotropic 10015 1 8 HNCO 1 $y15a isotropic 10015 1 9 HNCACO 1 $y15a isotropic 10015 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 PHE H H 1 8.492 0.02 . 1 . . . . 1 PHE H . 10015 1 2 . 1 1 1 1 PHE HA H 1 4.604 0.02 . 1 . . . . 1 PHE HA . 10015 1 3 . 1 1 1 1 PHE CA C 13 55.542 0.3 . 1 . . . . 1 PHE CA . 10015 1 4 . 1 1 1 1 PHE CB C 13 37.001 0.3 . 1 . . . . 1 PHE CB . 10015 1 5 . 1 1 1 1 PHE N N 15 122.285 0.3 . 1 . . . . 1 PHE N . 10015 1 6 . 1 1 2 2 LEU H H 1 8.235 0.02 . 1 . . . . 2 LEU H . 10015 1 7 . 1 1 2 2 LEU HA H 1 4.247 0.02 . 1 . . . . 2 LEU HA . 10015 1 8 . 1 1 2 2 LEU HB2 H 1 1.538 0.02 . 1 . . . . 2 LEU HB2 . 10015 1 9 . 1 1 2 2 LEU HB3 H 1 1.538 0.02 . 1 . . . . 2 LEU HB3 . 10015 1 10 . 1 1 2 2 LEU CA C 13 52.993 0.3 . 1 . . . . 2 LEU CA . 10015 1 11 . 1 1 2 2 LEU CB C 13 39.731 0.3 . 1 . . . . 2 LEU CB . 10015 1 12 . 1 1 2 2 LEU N N 15 122.81 0.3 . 1 . . . . 2 LEU N . 10015 1 13 . 1 1 3 3 ASP H H 1 8.101 0.02 . 1 . . . . 3 ASP H . 10015 1 14 . 1 1 3 3 ASP HA H 1 4.516 0.02 . 1 . . . . 3 ASP HA . 10015 1 15 . 1 1 3 3 ASP HB2 H 1 2.648 0.02 . 1 . . . . 3 ASP HB2 . 10015 1 16 . 1 1 3 3 ASP HB3 H 1 2.648 0.02 . 1 . . . . 3 ASP HB3 . 10015 1 17 . 1 1 3 3 ASP CA C 13 52.155 0.3 . 1 . . . . 3 ASP CA . 10015 1 18 . 1 1 3 3 ASP CB C 13 38.819 0.3 . 1 . . . . 3 ASP CB . 10015 1 19 . 1 1 3 3 ASP N N 15 120.242 0.3 . 1 . . . . 3 ASP N . 10015 1 20 . 1 1 4 4 GLY H H 1 8.226 0.02 . 1 . . . . 4 GLY H . 10015 1 21 . 1 1 4 4 GLY HA2 H 1 3.963 0.02 . 1 . . . . 4 GLY HA2 . 10015 1 22 . 1 1 4 4 GLY HA3 H 1 3.963 0.02 . 1 . . . . 4 GLY HA3 . 10015 1 23 . 1 1 4 4 GLY CA C 13 43.02 0.3 . 1 . . . . 4 GLY CA . 10015 1 24 . 1 1 4 4 GLY N N 15 108.27 0.3 . 1 . . . . 4 GLY N . 10015 1 25 . 1 1 5 5 ILE H H 1 7.874 0.02 . 1 . . . . 5 ILE H . 10015 1 26 . 1 1 5 5 ILE HA H 1 3.965 0.02 . 1 . . . . 5 ILE HA . 10015 1 27 . 1 1 5 5 ILE HB H 1 1.798 0.02 . 1 . . . . 5 ILE HB . 10015 1 28 . 1 1 5 5 ILE CA C 13 58.229 0.3 . 1 . . . . 5 ILE CA . 10015 1 29 . 1 1 5 5 ILE CB C 13 36.3 0.3 . 1 . . . . 5 ILE CB . 10015 1 30 . 1 1 5 5 ILE N N 15 119.531 0.3 . 1 . . . . 5 ILE N . 10015 1 31 . 1 1 6 6 ASP H H 1 8.293 0.02 . 1 . . . . 6 ASP H . 10015 1 32 . 1 1 6 6 ASP HA H 1 4.391 0.02 . 1 . . . . 6 ASP HA . 10015 1 33 . 1 1 6 6 ASP HB2 H 1 2.676 0.02 . 1 . . . . 6 ASP HB2 . 10015 1 34 . 1 1 6 6 ASP HB3 H 1 2.676 0.02 . 1 . . . . 6 ASP HB3 . 10015 1 35 . 1 1 6 6 ASP C C 13 176.728 0.3 . 1 . . . . 6 ASP C . 10015 1 36 . 1 1 6 6 ASP CA C 13 54.99 0.3 . 1 . . . . 6 ASP CA . 10015 1 37 . 1 1 6 6 ASP CB C 13 37.448 0.3 . 1 . . . . 6 ASP CB . 10015 1 38 . 1 1 6 6 ASP N N 15 118.987 0.3 . 1 . . . . 6 ASP N . 10015 1 39 . 1 1 7 7 LYS H H 1 7.648 0.02 . 1 . . . . 7 LYS H . 10015 1 40 . 1 1 7 7 LYS HA H 1 3.965 0.02 . 1 . . . . 7 LYS HA . 10015 1 41 . 1 1 7 7 LYS HB2 H 1 1.767 0.02 . 1 . . . . 7 LYS HB2 . 10015 1 42 . 1 1 7 7 LYS HB3 H 1 1.767 0.02 . 1 . . . . 7 LYS HB3 . 10015 1 43 . 1 1 7 7 LYS C C 13 176.247 0.3 . 1 . . . . 7 LYS C . 10015 1 44 . 1 1 7 7 LYS CA C 13 55.886 0.3 . 1 . . . . 7 LYS CA . 10015 1 45 . 1 1 7 7 LYS CB C 13 29.781 0.3 . 1 . . . . 7 LYS CB . 10015 1 46 . 1 1 7 7 LYS N N 15 119.443 0.3 . 1 . . . . 7 LYS N . 10015 1 47 . 1 1 8 8 ALA H H 1 7.849 0.02 . 1 . . . . 8 ALA H . 10015 1 48 . 1 1 8 8 ALA HA H 1 2.982 0.02 . 1 . . . . 8 ALA HA . 10015 1 49 . 1 1 8 8 ALA HB1 H 1 1.053 0.02 . 1 . . . . 8 ALA HB1 . 10015 1 50 . 1 1 8 8 ALA HB2 H 1 1.053 0.02 . 1 . . . . 8 ALA HB2 . 10015 1 51 . 1 1 8 8 ALA HB3 H 1 1.053 0.02 . 1 . . . . 8 ALA HB3 . 10015 1 52 . 1 1 8 8 ALA C C 13 176.893 0.3 . 1 . . . . 8 ALA C . 10015 1 53 . 1 1 8 8 ALA CA C 13 52.383 0.3 . 1 . . . . 8 ALA CA . 10015 1 54 . 1 1 8 8 ALA CB C 13 16.561 0.3 . 1 . . . . 8 ALA CB . 10015 1 55 . 1 1 8 8 ALA N N 15 123.655 0.3 . 1 . . . . 8 ALA N . 10015 1 56 . 1 1 9 9 GLN H H 1 8.389 0.02 . 1 . . . . 9 GLN H . 10015 1 57 . 1 1 9 9 GLN HA H 1 3.774 0.02 . 1 . . . . 9 GLN HA . 10015 1 58 . 1 1 9 9 GLN HB2 H 1 2.181 0.02 . 2 . . . . 9 GLN HB2 . 10015 1 59 . 1 1 9 9 GLN HB3 H 1 2.079 0.02 . 2 . . . . 9 GLN HB3 . 10015 1 60 . 1 1 9 9 GLN HE21 H 1 7.4 0.02 . 1 . . . . 9 GLN HE21 . 10015 1 61 . 1 1 9 9 GLN HE22 H 1 6.887 0.02 . 1 . . . . 9 GLN HE22 . 10015 1 62 . 1 1 9 9 GLN C C 13 176.138 0.3 . 1 . . . . 9 GLN C . 10015 1 63 . 1 1 9 9 GLN CA C 13 57.402 0.3 . 1 . . . . 9 GLN CA . 10015 1 64 . 1 1 9 9 GLN CB C 13 26.192 0.3 . 1 . . . . 9 GLN CB . 10015 1 65 . 1 1 9 9 GLN N N 15 117.127 0.3 . 1 . . . . 9 GLN N . 10015 1 66 . 1 1 9 9 GLN NE2 N 15 111.169 0.3 . 1 . . . . 9 GLN NE2 . 10015 1 67 . 1 1 10 10 GLU H H 1 7.863 0.02 . 1 . . . . 10 GLU H . 10015 1 68 . 1 1 10 10 GLU HA H 1 3.981 0.02 . 1 . . . . 10 GLU HA . 10015 1 69 . 1 1 10 10 GLU HB2 H 1 2.091 0.02 . 1 . . . . 10 GLU HB2 . 10015 1 70 . 1 1 10 10 GLU HB3 H 1 2.091 0.02 . 1 . . . . 10 GLU HB3 . 10015 1 71 . 1 1 10 10 GLU C C 13 176.711 0.3 . 1 . . . . 10 GLU C . 10015 1 72 . 1 1 10 10 GLU CA C 13 56.611 0.3 . 1 . . . . 10 GLU CA . 10015 1 73 . 1 1 10 10 GLU CB C 13 27.117 0.3 . 1 . . . . 10 GLU CB . 10015 1 74 . 1 1 10 10 GLU N N 15 119.47 0.3 . 1 . . . . 10 GLU N . 10015 1 75 . 1 1 11 11 GLU H H 1 8.046 0.02 . 1 . . . . 11 GLU H . 10015 1 76 . 1 1 11 11 GLU HA H 1 4.089 0.02 . 1 . . . . 11 GLU HA . 10015 1 77 . 1 1 11 11 GLU HB2 H 1 2.064 0.02 . 1 . . . . 11 GLU HB2 . 10015 1 78 . 1 1 11 11 GLU HB3 H 1 2.064 0.02 . 1 . . . . 11 GLU HB3 . 10015 1 79 . 1 1 11 11 GLU C C 13 177.094 0.3 . 1 . . . . 11 GLU C . 10015 1 80 . 1 1 11 11 GLU CA C 13 56.318 0.3 . 1 . . . . 11 GLU CA . 10015 1 81 . 1 1 11 11 GLU CB C 13 26.968 0.3 . 1 . . . . 11 GLU CB . 10015 1 82 . 1 1 11 11 GLU N N 15 119.281 0.3 . 1 . . . . 11 GLU N . 10015 1 83 . 1 1 12 12 HIS H H 1 9.056 0.02 . 1 . . . . 12 HIS H . 10015 1 84 . 1 1 12 12 HIS HA H 1 3.584 0.02 . 1 . . . . 12 HIS HA . 10015 1 85 . 1 1 12 12 HIS HB2 H 1 3.148 0.02 . 1 . . . . 12 HIS HB2 . 10015 1 86 . 1 1 12 12 HIS HB3 H 1 3.148 0.02 . 1 . . . . 12 HIS HB3 . 10015 1 87 . 1 1 12 12 HIS HD1 H 1 11.738 0.02 . 1 . . . . 12 HIS HD1 . 10015 1 88 . 1 1 12 12 HIS C C 13 173.475 0.3 . 1 . . . . 12 HIS C . 10015 1 89 . 1 1 12 12 HIS CA C 13 57.962 0.3 . 1 . . . . 12 HIS CA . 10015 1 90 . 1 1 12 12 HIS CB C 13 25.411 0.3 . 1 . . . . 12 HIS CB . 10015 1 91 . 1 1 12 12 HIS N N 15 120.089 0.3 . 1 . . . . 12 HIS N . 10015 1 92 . 1 1 12 12 HIS ND1 N 15 171.032 0.3 . 1 . . . . 12 HIS ND1 . 10015 1 93 . 1 1 13 13 GLU H H 1 7.878 0.02 . 1 . . . . 13 GLU H . 10015 1 94 . 1 1 13 13 GLU HA H 1 3.617 0.02 . 1 . . . . 13 GLU HA . 10015 1 95 . 1 1 13 13 GLU HB2 H 1 2.067 0.02 . 1 . . . . 13 GLU HB2 . 10015 1 96 . 1 1 13 13 GLU HB3 H 1 2.067 0.02 . 1 . . . . 13 GLU HB3 . 10015 1 97 . 1 1 13 13 GLU C C 13 174.313 0.3 . 1 . . . . 13 GLU C . 10015 1 98 . 1 1 13 13 GLU CA C 13 56.074 0.3 . 1 . . . . 13 GLU CA . 10015 1 99 . 1 1 13 13 GLU CB C 13 27.006 0.3 . 1 . . . . 13 GLU CB . 10015 1 100 . 1 1 13 13 GLU N N 15 116.149 0.3 . 1 . . . . 13 GLU N . 10015 1 101 . 1 1 14 14 LYS H H 1 6.998 0.02 . 1 . . . . 14 LYS H . 10015 1 102 . 1 1 14 14 LYS HA H 1 4.149 0.02 . 1 . . . . 14 LYS HA . 10015 1 103 . 1 1 14 14 LYS HB2 H 1 1.828 0.02 . 1 . . . . 14 LYS HB2 . 10015 1 104 . 1 1 14 14 LYS HB3 H 1 1.828 0.02 . 1 . . . . 14 LYS HB3 . 10015 1 105 . 1 1 14 14 LYS C C 13 175.411 0.3 . 1 . . . . 14 LYS C . 10015 1 106 . 1 1 14 14 LYS CA C 13 56.195 0.3 . 1 . . . . 14 LYS CA . 10015 1 107 . 1 1 14 14 LYS CB C 13 30.9 0.3 . 1 . . . . 14 LYS CB . 10015 1 108 . 1 1 14 14 LYS N N 15 114.193 0.3 . 1 . . . . 14 LYS N . 10015 1 109 . 1 1 15 15 ALA H H 1 8.053 0.02 . 1 . . . . 15 ALA H . 10015 1 110 . 1 1 15 15 ALA HA H 1 4.517 0.02 . 1 . . . . 15 ALA HA . 10015 1 111 . 1 1 15 15 ALA HB1 H 1 1.295 0.02 . 1 . . . . 15 ALA HB1 . 10015 1 112 . 1 1 15 15 ALA HB2 H 1 1.295 0.02 . 1 . . . . 15 ALA HB2 . 10015 1 113 . 1 1 15 15 ALA HB3 H 1 1.295 0.02 . 1 . . . . 15 ALA HB3 . 10015 1 114 . 1 1 15 15 ALA C C 13 174.685 0.3 . 1 . . . . 15 ALA C . 10015 1 115 . 1 1 15 15 ALA CA C 13 49.889 0.3 . 1 . . . . 15 ALA CA . 10015 1 116 . 1 1 15 15 ALA CB C 13 18.357 0.3 . 1 . . . . 15 ALA CB . 10015 1 117 . 1 1 15 15 ALA N N 15 119.013 0.3 . 1 . . . . 15 ALA N . 10015 1 118 . 1 1 16 16 HIS H H 1 8.521 0.02 . 1 . . . . 16 HIS H . 10015 1 119 . 1 1 16 16 HIS HA H 1 1.929 0.02 . 1 . . . . 16 HIS HA . 10015 1 120 . 1 1 16 16 HIS HB2 H 1 2.824 0.02 . 1 . . . . 16 HIS HB2 . 10015 1 121 . 1 1 16 16 HIS HB3 H 1 2.824 0.02 . 1 . . . . 16 HIS HB3 . 10015 1 122 . 1 1 16 16 HIS C C 13 171.683 0.3 . 1 . . . . 16 HIS C . 10015 1 123 . 1 1 16 16 HIS CA C 13 54.317 0.3 . 1 . . . . 16 HIS CA . 10015 1 124 . 1 1 16 16 HIS CB C 13 25.205 0.3 . 1 . . . . 16 HIS CB . 10015 1 125 . 1 1 16 16 HIS N N 15 116.755 0.3 . 1 . . . . 16 HIS N . 10015 1 126 . 1 1 17 17 SER H H 1 6.855 0.02 . 1 . . . . 17 SER H . 10015 1 127 . 1 1 17 17 SER HA H 1 4.262 0.02 . 1 . . . . 17 SER HA . 10015 1 128 . 1 1 17 17 SER HB2 H 1 3.974 0.02 . 2 . . . . 17 SER HB2 . 10015 1 129 . 1 1 17 17 SER HB3 H 1 3.747 0.02 . 2 . . . . 17 SER HB3 . 10015 1 130 . 1 1 17 17 SER C C 13 171.174 0.3 . 1 . . . . 17 SER C . 10015 1 131 . 1 1 17 17 SER CA C 13 56.062 0.3 . 1 . . . . 17 SER CA . 10015 1 132 . 1 1 17 17 SER CB C 13 60.987 0.3 . 1 . . . . 17 SER CB . 10015 1 133 . 1 1 17 17 SER N N 15 110.84 0.3 . 1 . . . . 17 SER N . 10015 1 134 . 1 1 18 18 ASN H H 1 8.414 0.02 . 1 . . . . 18 ASN H . 10015 1 135 . 1 1 18 18 ASN HA H 1 4.759 0.02 . 1 . . . . 18 ASN HA . 10015 1 136 . 1 1 18 18 ASN HB2 H 1 3.291 0.02 . 2 . . . . 18 ASN HB2 . 10015 1 137 . 1 1 18 18 ASN HB3 H 1 2.985 0.02 . 2 . . . . 18 ASN HB3 . 10015 1 138 . 1 1 18 18 ASN C C 13 173.479 0.3 . 1 . . . . 18 ASN C . 10015 1 139 . 1 1 18 18 ASN CA C 13 50.345 0.3 . 1 . . . . 18 ASN CA . 10015 1 140 . 1 1 18 18 ASN CB C 13 36.732 0.3 . 1 . . . . 18 ASN CB . 10015 1 141 . 1 1 18 18 ASN N N 15 119.223 0.3 . 1 . . . . 18 ASN N . 10015 1 142 . 1 1 19 19 TRP H H 1 8.969 0.02 . 1 . . . . 19 TRP H . 10015 1 143 . 1 1 19 19 TRP HA H 1 4.089 0.02 . 1 . . . . 19 TRP HA . 10015 1 144 . 1 1 19 19 TRP HB2 H 1 3.15 0.02 . 1 . . . . 19 TRP HB2 . 10015 1 145 . 1 1 19 19 TRP HB3 H 1 3.15 0.02 . 1 . . . . 19 TRP HB3 . 10015 1 146 . 1 1 19 19 TRP C C 13 174.806 0.3 . 1 . . . . 19 TRP C . 10015 1 147 . 1 1 19 19 TRP CA C 13 57.91 0.3 . 1 . . . . 19 TRP CA . 10015 1 148 . 1 1 19 19 TRP CB C 13 25.653 0.3 . 1 . . . . 19 TRP CB . 10015 1 149 . 1 1 19 19 TRP N N 15 117.387 0.3 . 1 . . . . 19 TRP N . 10015 1 150 . 1 1 20 20 ARG H H 1 6.875 0.02 . 1 . . . . 20 ARG H . 10015 1 151 . 1 1 20 20 ARG HA H 1 3.198 0.02 . 1 . . . . 20 ARG HA . 10015 1 152 . 1 1 20 20 ARG HB2 H 1 1.186 0.02 . 1 . . . . 20 ARG HB2 . 10015 1 153 . 1 1 20 20 ARG HB3 H 1 1.186 0.02 . 1 . . . . 20 ARG HB3 . 10015 1 154 . 1 1 20 20 ARG C C 13 176.861 0.3 . 1 . . . . 20 ARG C . 10015 1 155 . 1 1 20 20 ARG CA C 13 57.292 0.3 . 1 . . . . 20 ARG CA . 10015 1 156 . 1 1 20 20 ARG CB C 13 26.872 0.3 . 1 . . . . 20 ARG CB . 10015 1 157 . 1 1 20 20 ARG N N 15 122.892 0.3 . 1 . . . . 20 ARG N . 10015 1 158 . 1 1 21 21 ALA H H 1 7.662 0.02 . 1 . . . . 21 ALA H . 10015 1 159 . 1 1 21 21 ALA HA H 1 4.048 0.02 . 1 . . . . 21 ALA HA . 10015 1 160 . 1 1 21 21 ALA HB1 H 1 1.393 0.02 . 1 . . . . 21 ALA HB1 . 10015 1 161 . 1 1 21 21 ALA HB2 H 1 1.393 0.02 . 1 . . . . 21 ALA HB2 . 10015 1 162 . 1 1 21 21 ALA HB3 H 1 1.393 0.02 . 1 . . . . 21 ALA HB3 . 10015 1 163 . 1 1 21 21 ALA C C 13 176.854 0.3 . 1 . . . . 21 ALA C . 10015 1 164 . 1 1 21 21 ALA CA C 13 52.043 0.3 . 1 . . . . 21 ALA CA . 10015 1 165 . 1 1 21 21 ALA CB C 13 15.583 0.3 . 1 . . . . 21 ALA CB . 10015 1 166 . 1 1 21 21 ALA N N 15 123.282 0.3 . 1 . . . . 21 ALA N . 10015 1 167 . 1 1 22 22 MET H H 1 7.891 0.02 . 1 . . . . 22 MET H . 10015 1 168 . 1 1 22 22 MET HA H 1 4.357 0.02 . 1 . . . . 22 MET HA . 10015 1 169 . 1 1 22 22 MET HB2 H 1 2.475 0.02 . 2 . . . . 22 MET HB2 . 10015 1 170 . 1 1 22 22 MET HB3 H 1 2.343 0.02 . 2 . . . . 22 MET HB3 . 10015 1 171 . 1 1 22 22 MET C C 13 176.333 0.3 . 1 . . . . 22 MET C . 10015 1 172 . 1 1 22 22 MET CA C 13 57.319 0.3 . 1 . . . . 22 MET CA . 10015 1 173 . 1 1 22 22 MET CB C 13 32.455 0.3 . 1 . . . . 22 MET CB . 10015 1 174 . 1 1 22 22 MET N N 15 114.717 0.3 . 1 . . . . 22 MET N . 10015 1 175 . 1 1 23 23 ALA H H 1 8.781 0.02 . 1 . . . . 23 ALA H . 10015 1 176 . 1 1 23 23 ALA HA H 1 4.141 0.02 . 1 . . . . 23 ALA HA . 10015 1 177 . 1 1 23 23 ALA HB1 H 1 1.623 0.02 . 1 . . . . 23 ALA HB1 . 10015 1 178 . 1 1 23 23 ALA HB2 H 1 1.623 0.02 . 1 . . . . 23 ALA HB2 . 10015 1 179 . 1 1 23 23 ALA HB3 H 1 1.623 0.02 . 1 . . . . 23 ALA HB3 . 10015 1 180 . 1 1 23 23 ALA C C 13 177.434 0.3 . 1 . . . . 23 ALA C . 10015 1 181 . 1 1 23 23 ALA CA C 13 53.549 0.3 . 1 . . . . 23 ALA CA . 10015 1 182 . 1 1 23 23 ALA CB C 13 15.264 0.3 . 1 . . . . 23 ALA CB . 10015 1 183 . 1 1 23 23 ALA N N 15 119.859 0.3 . 1 . . . . 23 ALA N . 10015 1 184 . 1 1 24 24 SER H H 1 7.526 0.02 . 1 . . . . 24 SER H . 10015 1 185 . 1 1 24 24 SER HA H 1 4.308 0.02 . 1 . . . . 24 SER HA . 10015 1 186 . 1 1 24 24 SER HB2 H 1 3.883 0.02 . 1 . . . . 24 SER HB2 . 10015 1 187 . 1 1 24 24 SER HB3 H 1 3.883 0.02 . 1 . . . . 24 SER HB3 . 10015 1 188 . 1 1 24 24 SER C C 13 174.776 0.3 . 1 . . . . 24 SER C . 10015 1 189 . 1 1 24 24 SER CA C 13 58.384 0.3 . 1 . . . . 24 SER CA . 10015 1 190 . 1 1 24 24 SER CB C 13 60.943 0.3 . 1 . . . . 24 SER CB . 10015 1 191 . 1 1 24 24 SER N N 15 109.458 0.3 . 1 . . . . 24 SER N . 10015 1 192 . 1 1 25 25 ASP H H 1 8.846 0.02 . 1 . . . . 25 ASP H . 10015 1 193 . 1 1 25 25 ASP HA H 1 4.139 0.02 . 1 . . . . 25 ASP HA . 10015 1 194 . 1 1 25 25 ASP HB2 H 1 2.365 0.02 . 1 . . . . 25 ASP HB2 . 10015 1 195 . 1 1 25 25 ASP HB3 H 1 2.365 0.02 . 1 . . . . 25 ASP HB3 . 10015 1 196 . 1 1 25 25 ASP C C 13 175.428 0.3 . 1 . . . . 25 ASP C . 10015 1 197 . 1 1 25 25 ASP CA C 13 54.725 0.3 . 1 . . . . 25 ASP CA . 10015 1 198 . 1 1 25 25 ASP CB C 13 37.773 0.3 . 1 . . . . 25 ASP CB . 10015 1 199 . 1 1 25 25 ASP N N 15 120.232 0.3 . 1 . . . . 25 ASP N . 10015 1 200 . 1 1 26 26 PHE H H 1 7.911 0.02 . 1 . . . . 26 PHE H . 10015 1 201 . 1 1 26 26 PHE HA H 1 4.679 0.02 . 1 . . . . 26 PHE HA . 10015 1 202 . 1 1 26 26 PHE HB2 H 1 3.414 0.02 . 2 . . . . 26 PHE HB2 . 10015 1 203 . 1 1 26 26 PHE HB3 H 1 2.74 0.02 . 2 . . . . 26 PHE HB3 . 10015 1 204 . 1 1 26 26 PHE C C 13 171.747 0.3 . 1 . . . . 26 PHE C . 10015 1 205 . 1 1 26 26 PHE CA C 13 55.019 0.3 . 1 . . . . 26 PHE CA . 10015 1 206 . 1 1 26 26 PHE CB C 13 36.105 0.3 . 1 . . . . 26 PHE CB . 10015 1 207 . 1 1 26 26 PHE N N 15 112.821 0.3 . 1 . . . . 26 PHE N . 10015 1 208 . 1 1 27 27 ASN H H 1 7.389 0.02 . 1 . . . . 27 ASN H . 10015 1 209 . 1 1 27 27 ASN HA H 1 4.482 0.02 . 1 . . . . 27 ASN HA . 10015 1 210 . 1 1 27 27 ASN HB2 H 1 3.155 0.02 . 2 . . . . 27 ASN HB2 . 10015 1 211 . 1 1 27 27 ASN HB3 H 1 2.72 0.02 . 2 . . . . 27 ASN HB3 . 10015 1 212 . 1 1 27 27 ASN C C 13 171.85 0.3 . 1 . . . . 27 ASN C . 10015 1 213 . 1 1 27 27 ASN CA C 13 51.793 0.3 . 1 . . . . 27 ASN CA . 10015 1 214 . 1 1 27 27 ASN CB C 13 34.573 0.3 . 1 . . . . 27 ASN CB . 10015 1 215 . 1 1 27 27 ASN N N 15 117.602 0.3 . 1 . . . . 27 ASN N . 10015 1 216 . 1 1 28 28 LEU H H 1 8.086 0.02 . 1 . . . . 28 LEU H . 10015 1 217 . 1 1 28 28 LEU CA C 13 48.584 0.3 . 1 . . . . 28 LEU CA . 10015 1 218 . 1 1 28 28 LEU CB C 13 42.107 0.3 . 1 . . . . 28 LEU CB . 10015 1 219 . 1 1 28 28 LEU N N 15 114.8 0.3 . 1 . . . . 28 LEU N . 10015 1 220 . 1 1 30 30 PRO HA H 1 3.997 0.02 . 1 . . . . 30 PRO HA . 10015 1 221 . 1 1 30 30 PRO HB2 H 1 1.891 0.02 . 1 . . . . 30 PRO HB2 . 10015 1 222 . 1 1 30 30 PRO HB3 H 1 1.891 0.02 . 1 . . . . 30 PRO HB3 . 10015 1 223 . 1 1 30 30 PRO C C 13 174.779 0.3 . 1 . . . . 30 PRO C . 10015 1 224 . 1 1 30 30 PRO CA C 13 64.26 0.3 . 1 . . . . 30 PRO CA . 10015 1 225 . 1 1 30 30 PRO CB C 13 29.703 0.3 . 1 . . . . 30 PRO CB . 10015 1 226 . 1 1 31 31 VAL H H 1 8.368 0.02 . 1 . . . . 31 VAL H . 10015 1 227 . 1 1 31 31 VAL HA H 1 3.734 0.02 . 1 . . . . 31 VAL HA . 10015 1 228 . 1 1 31 31 VAL HB H 1 2.127 0.02 . 1 . . . . 31 VAL HB . 10015 1 229 . 1 1 31 31 VAL C C 13 174.915 0.3 . 1 . . . . 31 VAL C . 10015 1 230 . 1 1 31 31 VAL CA C 13 62.973 0.3 . 1 . . . . 31 VAL CA . 10015 1 231 . 1 1 31 31 VAL CB C 13 29.24 0.3 . 1 . . . . 31 VAL CB . 10015 1 232 . 1 1 31 31 VAL N N 15 112.588 0.3 . 1 . . . . 31 VAL N . 10015 1 233 . 1 1 32 32 VAL H H 1 7.175 0.02 . 1 . . . . 32 VAL H . 10015 1 234 . 1 1 32 32 VAL HA H 1 3.713 0.02 . 1 . . . . 32 VAL HA . 10015 1 235 . 1 1 32 32 VAL HB H 1 2.1 0.02 . 1 . . . . 32 VAL HB . 10015 1 236 . 1 1 32 32 VAL C C 13 174.169 0.3 . 1 . . . . 32 VAL C . 10015 1 237 . 1 1 32 32 VAL CA C 13 63.075 0.3 . 1 . . . . 32 VAL CA . 10015 1 238 . 1 1 32 32 VAL CB C 13 29.339 0.3 . 1 . . . . 32 VAL CB . 10015 1 239 . 1 1 32 32 VAL N N 15 119.781 0.3 . 1 . . . . 32 VAL N . 10015 1 240 . 1 1 33 33 ALA H H 1 7.571 0.02 . 1 . . . . 33 ALA H . 10015 1 241 . 1 1 33 33 ALA HA H 1 3.887 0.02 . 1 . . . . 33 ALA HA . 10015 1 242 . 1 1 33 33 ALA HB1 H 1 1.78 0.02 . 1 . . . . 33 ALA HB1 . 10015 1 243 . 1 1 33 33 ALA HB2 H 1 1.78 0.02 . 1 . . . . 33 ALA HB2 . 10015 1 244 . 1 1 33 33 ALA HB3 H 1 1.78 0.02 . 1 . . . . 33 ALA HB3 . 10015 1 245 . 1 1 33 33 ALA C C 13 176.744 0.3 . 1 . . . . 33 ALA C . 10015 1 246 . 1 1 33 33 ALA CA C 13 53.297 0.3 . 1 . . . . 33 ALA CA . 10015 1 247 . 1 1 33 33 ALA CB C 13 17.466 0.3 . 1 . . . . 33 ALA CB . 10015 1 248 . 1 1 33 33 ALA N N 15 121.227 0.3 . 1 . . . . 33 ALA N . 10015 1 249 . 1 1 34 34 LYS H H 1 8.766 0.02 . 1 . . . . 34 LYS H . 10015 1 250 . 1 1 34 34 LYS HA H 1 3.682 0.02 . 1 . . . . 34 LYS HA . 10015 1 251 . 1 1 34 34 LYS HB2 H 1 2.099 0.02 . 1 . . . . 34 LYS HB2 . 10015 1 252 . 1 1 34 34 LYS HB3 H 1 2.099 0.02 . 1 . . . . 34 LYS HB3 . 10015 1 253 . 1 1 34 34 LYS C C 13 176.53 0.3 . 1 . . . . 34 LYS C . 10015 1 254 . 1 1 34 34 LYS CA C 13 57.431 0.3 . 1 . . . . 34 LYS CA . 10015 1 255 . 1 1 34 34 LYS CB C 13 30.506 0.3 . 1 . . . . 34 LYS CB . 10015 1 256 . 1 1 34 34 LYS N N 15 114.164 0.3 . 1 . . . . 34 LYS N . 10015 1 257 . 1 1 35 35 GLU H H 1 7.242 0.02 . 1 . . . . 35 GLU H . 10015 1 258 . 1 1 35 35 GLU HA H 1 4.107 0.02 . 1 . . . . 35 GLU HA . 10015 1 259 . 1 1 35 35 GLU HB2 H 1 2.044 0.02 . 1 . . . . 35 GLU HB2 . 10015 1 260 . 1 1 35 35 GLU HB3 H 1 2.044 0.02 . 1 . . . . 35 GLU HB3 . 10015 1 261 . 1 1 35 35 GLU C C 13 176.33 0.3 . 1 . . . . 35 GLU C . 10015 1 262 . 1 1 35 35 GLU CA C 13 55.544 0.3 . 1 . . . . 35 GLU CA . 10015 1 263 . 1 1 35 35 GLU CB C 13 26.541 0.3 . 1 . . . . 35 GLU CB . 10015 1 264 . 1 1 35 35 GLU N N 15 120.941 0.3 . 1 . . . . 35 GLU N . 10015 1 265 . 1 1 36 36 ILE H H 1 7.52 0.02 . 1 . . . . 36 ILE H . 10015 1 266 . 1 1 36 36 ILE HA H 1 3.414 0.02 . 1 . . . . 36 ILE HA . 10015 1 267 . 1 1 36 36 ILE HB H 1 1.838 0.02 . 1 . . . . 36 ILE HB . 10015 1 268 . 1 1 36 36 ILE C C 13 175.482 0.3 . 1 . . . . 36 ILE C . 10015 1 269 . 1 1 36 36 ILE CA C 13 63.103 0.3 . 1 . . . . 36 ILE CA . 10015 1 270 . 1 1 36 36 ILE CB C 13 35.205 0.3 . 1 . . . . 36 ILE CB . 10015 1 271 . 1 1 36 36 ILE N N 15 120.175 0.3 . 1 . . . . 36 ILE N . 10015 1 272 . 1 1 37 37 VAL H H 1 6.829 0.02 . 1 . . . . 37 VAL H . 10015 1 273 . 1 1 37 37 VAL HA H 1 3.061 0.02 . 1 . . . . 37 VAL HA . 10015 1 274 . 1 1 37 37 VAL HB H 1 2.066 0.02 . 1 . . . . 37 VAL HB . 10015 1 275 . 1 1 37 37 VAL C C 13 175.731 0.3 . 1 . . . . 37 VAL C . 10015 1 276 . 1 1 37 37 VAL CA C 13 64.351 0.3 . 1 . . . . 37 VAL CA . 10015 1 277 . 1 1 37 37 VAL CB C 13 29.41 0.3 . 1 . . . . 37 VAL CB . 10015 1 278 . 1 1 37 37 VAL N N 15 117.439 0.3 . 1 . . . . 37 VAL N . 10015 1 279 . 1 1 38 38 ALA H H 1 8.289 0.02 . 1 . . . . 38 ALA H . 10015 1 280 . 1 1 38 38 ALA HA H 1 4.043 0.02 . 1 . . . . 38 ALA HA . 10015 1 281 . 1 1 38 38 ALA HB1 H 1 1.349 0.02 . 1 . . . . 38 ALA HB1 . 10015 1 282 . 1 1 38 38 ALA HB2 H 1 1.349 0.02 . 1 . . . . 38 ALA HB2 . 10015 1 283 . 1 1 38 38 ALA HB3 H 1 1.349 0.02 . 1 . . . . 38 ALA HB3 . 10015 1 284 . 1 1 38 38 ALA C C 13 176.453 0.3 . 1 . . . . 38 ALA C . 10015 1 285 . 1 1 38 38 ALA CA C 13 52.044 0.3 . 1 . . . . 38 ALA CA . 10015 1 286 . 1 1 38 38 ALA CB C 13 16.018 0.3 . 1 . . . . 38 ALA CB . 10015 1 287 . 1 1 38 38 ALA N N 15 120.323 0.3 . 1 . . . . 38 ALA N . 10015 1 288 . 1 1 39 39 SER H H 1 7.434 0.02 . 1 . . . . 39 SER H . 10015 1 289 . 1 1 39 39 SER HA H 1 4.304 0.02 . 1 . . . . 39 SER HA . 10015 1 290 . 1 1 39 39 SER HB2 H 1 3.928 0.02 . 1 . . . . 39 SER HB2 . 10015 1 291 . 1 1 39 39 SER HB3 H 1 3.928 0.02 . 1 . . . . 39 SER HB3 . 10015 1 292 . 1 1 39 39 SER C C 13 170.279 0.3 . 1 . . . . 39 SER C . 10015 1 293 . 1 1 39 39 SER CA C 13 56.048 0.3 . 1 . . . . 39 SER CA . 10015 1 294 . 1 1 39 39 SER CB C 13 61.138 0.3 . 1 . . . . 39 SER CB . 10015 1 295 . 1 1 39 39 SER N N 15 109.851 0.3 . 1 . . . . 39 SER N . 10015 1 296 . 1 1 40 40 CYS H H 1 7.527 0.02 . 1 . . . . 40 CYS H . 10015 1 297 . 1 1 40 40 CYS HA H 1 4.494 0.02 . 1 . . . . 40 CYS HA . 10015 1 298 . 1 1 40 40 CYS HB2 H 1 3.564 0.02 . 2 . . . . 40 CYS HB2 . 10015 1 299 . 1 1 40 40 CYS HB3 H 1 2.908 0.02 . 2 . . . . 40 CYS HB3 . 10015 1 300 . 1 1 40 40 CYS C C 13 173.37 0.3 . 1 . . . . 40 CYS C . 10015 1 301 . 1 1 40 40 CYS CA C 13 56.12 0.3 . 1 . . . . 40 CYS CA . 10015 1 302 . 1 1 40 40 CYS CB C 13 26.063 0.3 . 1 . . . . 40 CYS CB . 10015 1 303 . 1 1 40 40 CYS N N 15 124.94 0.3 . 1 . . . . 40 CYS N . 10015 1 304 . 1 1 41 41 ASP H H 1 9.085 0.02 . 1 . . . . 41 ASP H . 10015 1 305 . 1 1 41 41 ASP HA H 1 4.343 0.02 . 1 . . . . 41 ASP HA . 10015 1 306 . 1 1 41 41 ASP HB2 H 1 2.733 0.02 . 1 . . . . 41 ASP HB2 . 10015 1 307 . 1 1 41 41 ASP HB3 H 1 2.733 0.02 . 1 . . . . 41 ASP HB3 . 10015 1 308 . 1 1 41 41 ASP C C 13 175.326 0.3 . 1 . . . . 41 ASP C . 10015 1 309 . 1 1 41 41 ASP CA C 13 54.973 0.3 . 1 . . . . 41 ASP CA . 10015 1 310 . 1 1 41 41 ASP CB C 13 38.2 0.3 . 1 . . . . 41 ASP CB . 10015 1 311 . 1 1 41 41 ASP N N 15 129.633 0.3 . 1 . . . . 41 ASP N . 10015 1 312 . 1 1 42 42 LYS H H 1 8.41 0.02 . 1 . . . . 42 LYS H . 10015 1 313 . 1 1 42 42 LYS HA H 1 4.149 0.02 . 1 . . . . 42 LYS HA . 10015 1 314 . 1 1 42 42 LYS HB2 H 1 1.626 0.02 . 1 . . . . 42 LYS HB2 . 10015 1 315 . 1 1 42 42 LYS HB3 H 1 1.626 0.02 . 1 . . . . 42 LYS HB3 . 10015 1 316 . 1 1 42 42 LYS C C 13 176.978 0.3 . 1 . . . . 42 LYS C . 10015 1 317 . 1 1 42 42 LYS CA C 13 56.308 0.3 . 1 . . . . 42 LYS CA . 10015 1 318 . 1 1 42 42 LYS CB C 13 30.776 0.3 . 1 . . . . 42 LYS CB . 10015 1 319 . 1 1 42 42 LYS N N 15 120.801 0.3 . 1 . . . . 42 LYS N . 10015 1 320 . 1 1 43 43 CYS H H 1 8.568 0.02 . 1 . . . . 43 CYS H . 10015 1 321 . 1 1 43 43 CYS HA H 1 4.189 0.02 . 1 . . . . 43 CYS HA . 10015 1 322 . 1 1 43 43 CYS HB2 H 1 3.083 0.02 . 1 . . . . 43 CYS HB2 . 10015 1 323 . 1 1 43 43 CYS HB3 H 1 3.083 0.02 . 1 . . . . 43 CYS HB3 . 10015 1 324 . 1 1 43 43 CYS C C 13 174.545 0.3 . 1 . . . . 43 CYS C . 10015 1 325 . 1 1 43 43 CYS CA C 13 61.787 0.3 . 1 . . . . 43 CYS CA . 10015 1 326 . 1 1 43 43 CYS CB C 13 27.158 0.3 . 1 . . . . 43 CYS CB . 10015 1 327 . 1 1 43 43 CYS N N 15 120.67 0.3 . 1 . . . . 43 CYS N . 10015 1 328 . 1 1 44 44 GLN H H 1 8.091 0.02 . 1 . . . . 44 GLN H . 10015 1 329 . 1 1 44 44 GLN HA H 1 4.186 0.02 . 1 . . . . 44 GLN HA . 10015 1 330 . 1 1 44 44 GLN HB2 H 1 2.119 0.02 . 1 . . . . 44 GLN HB2 . 10015 1 331 . 1 1 44 44 GLN HB3 H 1 2.119 0.02 . 1 . . . . 44 GLN HB3 . 10015 1 332 . 1 1 44 44 GLN HE21 H 1 7.326 0.3 . 1 . . . . 44 GLN HE21 . 10015 1 333 . 1 1 44 44 GLN HE22 H 1 6.921 0.3 . 1 . . . . 44 GLN HE22 . 10015 1 334 . 1 1 44 44 GLN C C 13 174.525 0.3 . 1 . . . . 44 GLN C . 10015 1 335 . 1 1 44 44 GLN CA C 13 54.44 0.3 . 1 . . . . 44 GLN CA . 10015 1 336 . 1 1 44 44 GLN CB C 13 26.333 0.3 . 1 . . . . 44 GLN CB . 10015 1 337 . 1 1 44 44 GLN N N 15 118.128 0.3 . 1 . . . . 44 GLN N . 10015 1 338 . 1 1 44 44 GLN NE2 N 15 113.162 0.3 . 1 . . . . 44 GLN NE2 . 10015 1 339 . 1 1 45 45 LEU H H 1 7.863 0.02 . 1 . . . . 45 LEU H . 10015 1 340 . 1 1 45 45 LEU HA H 1 4.273 0.02 . 1 . . . . 45 LEU HA . 10015 1 341 . 1 1 45 45 LEU HB2 H 1 1.708 0.02 . 1 . . . . 45 LEU HB2 . 10015 1 342 . 1 1 45 45 LEU HB3 H 1 1.708 0.02 . 1 . . . . 45 LEU HB3 . 10015 1 343 . 1 1 45 45 LEU C C 13 175.52 0.3 . 1 . . . . 45 LEU C . 10015 1 344 . 1 1 45 45 LEU CA C 13 53.447 0.3 . 1 . . . . 45 LEU CA . 10015 1 345 . 1 1 45 45 LEU CB C 13 39.568 0.3 . 1 . . . . 45 LEU CB . 10015 1 346 . 1 1 45 45 LEU N N 15 120.219 0.3 . 1 . . . . 45 LEU N . 10015 1 347 . 1 1 46 46 LYS H H 1 8.011 0.02 . 1 . . . . 46 LYS H . 10015 1 348 . 1 1 46 46 LYS HA H 1 4.298 0.02 . 1 . . . . 46 LYS HA . 10015 1 349 . 1 1 46 46 LYS HB2 H 1 1.88 0.02 . 1 . . . . 46 LYS HB2 . 10015 1 350 . 1 1 46 46 LYS HB3 H 1 1.88 0.02 . 1 . . . . 46 LYS HB3 . 10015 1 351 . 1 1 46 46 LYS C C 13 175.029 0.3 . 1 . . . . 46 LYS C . 10015 1 352 . 1 1 46 46 LYS CA C 13 54.333 0.3 . 1 . . . . 46 LYS CA . 10015 1 353 . 1 1 46 46 LYS CB C 13 30.763 0.3 . 1 . . . . 46 LYS CB . 10015 1 354 . 1 1 46 46 LYS N N 15 120.228 0.3 . 1 . . . . 46 LYS N . 10015 1 355 . 1 1 47 47 GLY H H 1 8.236 0.02 . 1 . . . . 47 GLY H . 10015 1 356 . 1 1 47 47 GLY HA2 H 1 3.962 0.02 . 1 . . . . 47 GLY HA2 . 10015 1 357 . 1 1 47 47 GLY HA3 H 1 3.962 0.02 . 1 . . . . 47 GLY HA3 . 10015 1 358 . 1 1 47 47 GLY C C 13 172.125 0.3 . 1 . . . . 47 GLY C . 10015 1 359 . 1 1 47 47 GLY CA C 13 43.507 0.3 . 1 . . . . 47 GLY CA . 10015 1 360 . 1 1 47 47 GLY N N 15 108.312 0.3 . 1 . . . . 47 GLY N . 10015 1 stop_ save_