data_4619 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4619 _Entry.Title ; N-terminal zinc-binding HHCC domain of HIV-2 integrase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-03-26 _Entry.Accession_date 2000-09-07 _Entry.Last_release_date 2000-12-05 _Entry.Original_release_date 2000-12-05 _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 A. Eijkelenboom . P.A.M. . 4619 2 F. 'van den Ent' . M.I. . 4619 3 R. Plasterk . H.A. . 4619 4 R. Kaptein . . . 4619 5 R. Boelens . . . 4619 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4619 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 398 4619 '15N chemical shifts' 62 4619 '13C chemical shifts' 184 4619 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2000-12-05 2000-03-26 original author . 4619 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4619 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 98035191 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution structure of the N-terminal HHCC domain of HIV-2 integrase: a three-helix bundle stabilized by zinc ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Curr. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 7 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 739 _Citation.Page_last 746 _Citation.Year 1997 _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 A. Eijkelenboom . P.A.M. . 4619 1 2 F. 'van den Ent' . M.I. . 4619 1 3 A. Vos . . . 4619 1 4 J. Doreleijers . F. . 4619 1 5 K. Hard . . . 4619 1 6 T. Tullius . D. . 4619 1 7 R. Plasterk . H.A. . 4619 1 8 R. Kaptein . . . 4619 1 9 R. Boelens . . . 4619 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID integrase 4619 1 AIDS 4619 1 polyprotein 4619 1 dimer 4619 1 'zinc-binding protein' 4619 1 helix-turn-helix 4619 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_HHCC_domain_HIV-2 _Assembly.Sf_category assembly _Assembly.Sf_framecode HHCC_domain_HIV-2 _Assembly.Entry_ID 4619 _Assembly.ID 1 _Assembly.Name 'Human immunodeficiency virus type 2 integrase' _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 dimer 4619 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 'HHCC domain of HIV-2 monomer 1' 1 $HHCC_domain . . . native . . 1 . . 4619 1 2 'HHCC domain of HIV-2 monomer 2' 1 $HHCC_domain . . . native . . 1 . . 4619 1 3 Zn-1 2 $ZN . . . native . . 2 . . 4619 1 4 Zn-2 2 $ZN . . . native . . 2 . . 4619 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 coordinative single . 3 . 2 ZN 1 1 ZN . 1 . 1 HIS 12 12 NE2 . . . . . . . . . . 4619 1 2 coordinative single . 3 . 2 ZN 1 1 ZN . 1 . 1 HIS 16 16 ND1 . . . . . . . . . . 4619 1 3 coordinative single . 3 . 2 ZN 1 1 ZN . 1 . 1 CYS 40 40 SG . . . . . . . . . . 4619 1 4 coordinative single . 3 . 2 ZN 1 1 ZN . 1 . 1 CYS 43 43 SG . . . . . . . . . . 4619 1 5 coordinative single . 4 . 2 ZN 1 1 ZN . 2 . 1 HIS 12 12 NE2 . . . . . . . . . . 4619 1 6 coordinative single . 4 . 2 ZN 1 1 ZN . 2 . 1 HIS 16 16 ND1 . . . . . . . . . . 4619 1 7 coordinative single . 4 . 2 ZN 1 1 ZN . 2 . 1 CYS 40 40 SG . . . . . . . . . . 4619 1 8 coordinative single . 4 . 2 ZN 1 1 ZN . 2 . 1 CYS 43 43 SG . . . . . . . . . . 4619 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Human immunodeficiency virus type 2 integrase' system 4619 1 'HHCC domain HIV-2' abbreviation 4619 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HHCC_domain _Entity.Sf_category entity _Entity.Sf_framecode HHCC_domain _Entity.Entry_ID 4619 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Human immunodeficiency virus type 2 integrase' _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 ; FLEKIEPAQEEHEKYHSNVK ELSHKFGIPNLVARQIVNSC AQCQQKGEAIHGQVN ; _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 55 _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 . _Entity.DB_query_revised_last_date 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1E0E . "N-Terminal Zinc-Binding Hhcc Domain Of Hiv-2 Integrase" . . . . . 100.00 55 100.00 100.00 1.73e-30 . . . . 4619 1 2 no PDB 3F9K . "Two Domain Fragment Of Hiv-2 Integrase In Complex With Ledgf Ibd" . . . . . 98.18 210 100.00 100.00 7.54e-29 . . . . 4619 1 3 no EMBL CAA08005 . "DNA polymerase [Human immunodeficiency virus 2]" . . . . . 100.00 131 98.18 100.00 4.15e-30 . . . . 4619 1 4 no EMBL CAA08033 . "DNA polymerase [Human immunodeficiency virus 2]" . . . . . 98.18 129 100.00 100.00 1.03e-29 . . . . 4619 1 5 no EMBL CAA08041 . "DNA polymerase [Human immunodeficiency virus 2]" . . . . . 100.00 131 98.18 100.00 4.73e-30 . . . . 4619 1 6 no GB AAB00764 . "pol polyprotein [Human immunodeficiency virus 2]" . . . . . 100.00 876 100.00 100.00 2.93e-28 . . . . 4619 1 7 no GB ABU88863 . "integrase [Human immunodeficiency virus 2]" . . . . . 100.00 293 98.18 100.00 3.95e-29 . . . . 4619 1 8 no GB ADQ26695 . "integrase [Human immunodeficiency virus 2]" . . . . . 100.00 293 100.00 100.00 1.85e-29 . . . . 4619 1 9 no GB AEI83209 . "integrase [Human immunodeficiency virus 2]" . . . . . 100.00 293 98.18 100.00 4.38e-29 . . . . 4619 1 10 no GB AHI42063 . "integrase, partial [Human immunodeficiency virus 2]" . . . . . 100.00 293 98.18 98.18 1.27e-28 . . . . 4619 1 11 no PRF 1306388B . "gene pol" . . . . . 100.00 1036 100.00 100.00 1.07e-27 . . . . 4619 1 12 no SP P04584 . "RecName: Full=Gag-Pol polyprotein; AltName: Full=Pr160Gag-Pol; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: " . . . . . 100.00 1464 100.00 100.00 5.98e-28 . . . . 4619 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Human immunodeficiency virus type 2 integrase' common 4619 1 none variant 4619 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 1 PHE . 4619 1 2 2 LEU . 4619 1 3 3 GLU . 4619 1 4 4 LYS . 4619 1 5 5 ILE . 4619 1 6 6 GLU . 4619 1 7 7 PRO . 4619 1 8 8 ALA . 4619 1 9 9 GLN . 4619 1 10 10 GLU . 4619 1 11 11 GLU . 4619 1 12 12 HIS . 4619 1 13 13 GLU . 4619 1 14 14 LYS . 4619 1 15 15 TYR . 4619 1 16 16 HIS . 4619 1 17 17 SER . 4619 1 18 18 ASN . 4619 1 19 19 VAL . 4619 1 20 20 LYS . 4619 1 21 21 GLU . 4619 1 22 22 LEU . 4619 1 23 23 SER . 4619 1 24 24 HIS . 4619 1 25 25 LYS . 4619 1 26 26 PHE . 4619 1 27 27 GLY . 4619 1 28 28 ILE . 4619 1 29 29 PRO . 4619 1 30 30 ASN . 4619 1 31 31 LEU . 4619 1 32 32 VAL . 4619 1 33 33 ALA . 4619 1 34 34 ARG . 4619 1 35 35 GLN . 4619 1 36 36 ILE . 4619 1 37 37 VAL . 4619 1 38 38 ASN . 4619 1 39 39 SER . 4619 1 40 40 CYS . 4619 1 41 41 ALA . 4619 1 42 42 GLN . 4619 1 43 43 CYS . 4619 1 44 44 GLN . 4619 1 45 45 GLN . 4619 1 46 46 LYS . 4619 1 47 47 GLY . 4619 1 48 48 GLU . 4619 1 49 49 ALA . 4619 1 50 50 ILE . 4619 1 51 51 HIS . 4619 1 52 52 GLY . 4619 1 53 53 GLN . 4619 1 54 54 VAL . 4619 1 55 55 ASN . 4619 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 4619 1 . LEU 2 2 4619 1 . GLU 3 3 4619 1 . LYS 4 4 4619 1 . ILE 5 5 4619 1 . GLU 6 6 4619 1 . PRO 7 7 4619 1 . ALA 8 8 4619 1 . GLN 9 9 4619 1 . GLU 10 10 4619 1 . GLU 11 11 4619 1 . HIS 12 12 4619 1 . GLU 13 13 4619 1 . LYS 14 14 4619 1 . TYR 15 15 4619 1 . HIS 16 16 4619 1 . SER 17 17 4619 1 . ASN 18 18 4619 1 . VAL 19 19 4619 1 . LYS 20 20 4619 1 . GLU 21 21 4619 1 . LEU 22 22 4619 1 . SER 23 23 4619 1 . HIS 24 24 4619 1 . LYS 25 25 4619 1 . PHE 26 26 4619 1 . GLY 27 27 4619 1 . ILE 28 28 4619 1 . PRO 29 29 4619 1 . ASN 30 30 4619 1 . LEU 31 31 4619 1 . VAL 32 32 4619 1 . ALA 33 33 4619 1 . ARG 34 34 4619 1 . GLN 35 35 4619 1 . ILE 36 36 4619 1 . VAL 37 37 4619 1 . ASN 38 38 4619 1 . SER 39 39 4619 1 . CYS 40 40 4619 1 . ALA 41 41 4619 1 . GLN 42 42 4619 1 . CYS 43 43 4619 1 . GLN 44 44 4619 1 . GLN 45 45 4619 1 . LYS 46 46 4619 1 . GLY 47 47 4619 1 . GLU 48 48 4619 1 . ALA 49 49 4619 1 . ILE 50 50 4619 1 . HIS 51 51 4619 1 . GLY 52 52 4619 1 . GLN 53 53 4619 1 . VAL 54 54 4619 1 . ASN 55 55 4619 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 4619 _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 . 4619 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 4619 _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 $HHCC_domain . 11720 virus . 'Human immunodeficiency virus type 2' HIV-2 . . . . . 'Human immunodeficiency virus type 2' . . . . . . . . . . . . . . . . . . 'isolate ROD' . . 4619 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 4619 _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 $HHCC_domain . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli . . . . . . . . . . . . . . . . BL21(DE3) . . . . . . 4619 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 4619 _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 2008-12-05 _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 Thu Jun 2 09:48:05 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 4619 ZN InChI=1/Zn/q+2 InChI InChI 1.02b 4619 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 4619 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 4619 ZN [Zn++] SMILES CACTVS 3.341 4619 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4619 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 4619 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 4619 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4619 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 . 4619 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4619 _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 'Human immunodeficiency virus type 2 integrase' [U-15N] . . 1 $HHCC_domain . . 3.5 . . mM . . . . 4619 1 2 'ZINC (II) ION' . . . 2 $ZN . . 1.1 . . eq . . . . 4619 1 3 Tris [U-2H] . . . . . . 50 . . mM . . . . 4619 1 4 NaCl . . . . . . . 150 . . mM . . . . 4619 1 5 2-mercaptoethanol . . . . . . . 2 . . mM . . . . 4619 1 6 D2O . . . . . . . 99.99 . . % . . . . 4619 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4619 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Human immunodeficiency virus type 2 integrase' [U-15N] . . 1 $HHCC_domain . . 3.5 . . mM . . . . 4619 2 2 'ZINC (II) ION' . . . 2 $ZN . . 1.1 . . eq . . . . 4619 2 3 Tris [U-2H] . . . . . . 50 . . mM . . . . 4619 2 4 NaCl . . . . . . . 150 . . mM . . . . 4619 2 5 2-mercaptoethanol . . . . . . . 2 . . mM . . . . 4619 2 6 H2O . . . . . . . 95 . . % . . . . 4619 2 7 D2O . . . . . . . 5 . . % . . . . 4619 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 4619 _Sample.ID 3 _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 'Human immunodeficiency virus type 2 integrase' '[U-15N; U-13C]' . . 1 $HHCC_domain . . 3.5 . . mM . . . . 4619 3 2 'ZINC (II) ION' . . . 2 $ZN . . 1.1 . . eq . . . . 4619 3 3 Tris [U-2H] . . . . . . 50 . . mM . . . . 4619 3 4 NaCl . . . . . . . 150 . . mM . . . . 4619 3 5 2-mercaptoethanol . . . . . . . 2 . . mM . . . . 4619 3 6 D2O . . . . . . . 5 . . % . . . . 4619 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 4619 _Sample.ID 4 _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 'Human immunodeficiency virus type 2 integrase' '[U-15N; U-13C]' . . 1 $HHCC_domain . . 3.5 . . mM . . . . 4619 4 2 'ZINC (II) ION' . . . 2 $ZN . . 1.1 . . eq . . . . 4619 4 3 Tris [U-2H] . . . . . . 50 . . mM . . . . 4619 4 4 NaCl . . . . . . . 150 . . mM . . . . 4619 4 5 2-mercaptoethanol . . . . . . . 2 . . mM . . . . 4619 4 6 H2O . . . . . . . 95 . . % . . . . 4619 4 7 D2O . . . . . . . 5 . . % . . . . 4619 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4619 _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 . pH 4619 1 temperature 300 . K 4619 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 4619 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity Plus' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 4619 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 4619 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity Plus' _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 4619 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian 'Unity Plus' . 500 . . . 4619 1 2 spectrometer_2 Bruker AMX . 600 . . . 4619 1 3 spectrometer_3 Varian 'Unity Plus' . 750 . . . 4619 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 4619 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D (1H,15N)-HSQC' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4619 1 2 '2D (1H,15N)-HSMQC' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4619 1 3 '2D (1H,1H) NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4619 1 4 '2D (1H,1H) TOCSY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4619 1 5 '3D TOCSY (15N,1H) HSQC' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4619 1 6 '3D TOCSY (13C,1H) HSQC' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4619 1 7 '3D NOESY (15N,1H) HSQC' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4619 1 8 '3D NOESY (13C,1H) HSQC' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4619 1 9 '3D (13C) HMQC NOESY (13C,1H) HSQC' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4619 1 10 '2D 13C-filtered NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4619 1 11 '3D 13C-filtered NOESY (13C,1H) HSQC' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4619 1 12 '3D HNCO' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4619 1 13 '3D HNCA' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4619 1 14 '3D HN(CO)CA' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4619 1 15 '3D HNHA' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4619 1 16 '3D HNHB' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4619 1 17 '3D H(C)CH DIPSI' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4619 1 18 '3D HCC(H) DIPSI' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4619 1 stop_ 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 4619 _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 H2O protons . . . . ppm 4.75 internal direct . . internal . 1 $entry_citation . . 1 $entry_citation 4619 1 C 13 DDS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 4619 1 N 15 DDS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 4619 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4619 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4619 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 8.300 . . . . . . . . . . . 4619 1 2 . 1 1 1 1 PHE HA H 1 4.577 . . . . . . . . . . . 4619 1 3 . 1 1 1 1 PHE HB3 H 1 3.154 . . . . . . . . . . . 4619 1 4 . 1 1 1 1 PHE HB2 H 1 3.154 . . . . . . . . . . . 4619 1 5 . 1 1 1 1 PHE HD1 H 1 7.235 . . . . . . . . . . . 4619 1 6 . 1 1 1 1 PHE HD2 H 1 7.235 . . . . . . . . . . . 4619 1 7 . 1 1 1 1 PHE HE1 H 1 7.363 . . . . . . . . . . . 4619 1 8 . 1 1 1 1 PHE HE2 H 1 7.363 . . . . . . . . . . . 4619 1 9 . 1 1 1 1 PHE N N 15 120.175 . . . . . . . . . . . 4619 1 10 . 1 1 1 1 PHE HZ H 1 7.319 . . . . . . . . . . . 4619 1 11 . 1 1 1 1 PHE CA C 13 56.716 . . . . . . . . . . . 4619 1 12 . 1 1 1 1 PHE CB C 13 37.027 . . . . . . . . . . . 4619 1 13 . 1 1 1 1 PHE CD1 C 13 129.310 . . . . . . . . . . . 4619 1 14 . 1 1 1 1 PHE CD2 C 13 129.310 . . . . . . . . . . . 4619 1 15 . 1 1 1 1 PHE CE1 C 13 129.397 . . . . . . . . . . . 4619 1 16 . 1 1 1 1 PHE CE2 C 13 129.397 . . . . . . . . . . . 4619 1 17 . 1 1 2 2 LEU H H 1 7.908 . . . . . . . . . . . 4619 1 18 . 1 1 2 2 LEU HA H 1 4.105 . . . . . . . . . . . 4619 1 19 . 1 1 2 2 LEU HB3 H 1 1.699 . . . . . . . . . . . 4619 1 20 . 1 1 2 2 LEU HB2 H 1 1.579 . . . . . . . . . . . 4619 1 21 . 1 1 2 2 LEU HG H 1 1.579 . . . . . . . . . . . 4619 1 22 . 1 1 2 2 LEU HD11 H 1 0.925 . . . . . . . . . . . 4619 1 23 . 1 1 2 2 LEU HD12 H 1 0.925 . . . . . . . . . . . 4619 1 24 . 1 1 2 2 LEU HD13 H 1 0.925 . . . . . . . . . . . 4619 1 25 . 1 1 2 2 LEU HD21 H 1 0.866 . . . . . . . . . . . 4619 1 26 . 1 1 2 2 LEU HD22 H 1 0.866 . . . . . . . . . . . 4619 1 27 . 1 1 2 2 LEU HD23 H 1 0.866 . . . . . . . . . . . 4619 1 28 . 1 1 2 2 LEU N N 15 122.850 . . . . . . . . . . . 4619 1 29 . 1 1 2 2 LEU CA C 13 54.714 . . . . . . . . . . . 4619 1 30 . 1 1 2 2 LEU CB C 13 39.955 . . . . . . . . . . . 4619 1 31 . 1 1 2 2 LEU CD1 C 13 23.160 . . . . . . . . . . . 4619 1 32 . 1 1 2 2 LEU CD2 C 13 21.713 . . . . . . . . . . . 4619 1 33 . 1 1 2 2 LEU CG C 13 25.001 . . . . . . . . . . . 4619 1 34 . 1 1 3 3 GLU H H 1 8.485 . . . . . . . . . . . 4619 1 35 . 1 1 3 3 GLU HA H 1 4.207 . . . . . . . . . . . 4619 1 36 . 1 1 3 3 GLU HB3 H 1 2.048 . . . . . . . . . . . 4619 1 37 . 1 1 3 3 GLU HB2 H 1 2.048 . . . . . . . . . . . 4619 1 38 . 1 1 3 3 GLU HG3 H 1 2.347 . . . . . . . . . . . 4619 1 39 . 1 1 3 3 GLU HG2 H 1 2.294 . . . . . . . . . . . 4619 1 40 . 1 1 3 3 GLU N N 15 119.00 . . . . . . . . . . . 4619 1 41 . 1 1 3 3 GLU CA C 13 55.682 . . . . . . . . . . . 4619 1 42 . 1 1 3 3 GLU CB C 13 27.760 . . . . . . . . . . . 4619 1 43 . 1 1 3 3 GLU CG C 13 34.446 . . . . . . . . . . . 4619 1 44 . 1 1 4 4 LYS N N 15 118.892 . . . . . . . . . . . 4619 1 45 . 1 1 4 4 LYS H H 1 8.061 . . . . . . . . . . . 4619 1 46 . 1 1 4 4 LYS HA H 1 4.429 . . . . . . . . . . . 4619 1 47 . 1 1 4 4 LYS HE3 H 1 3.088 . . . . . . . . . . . 4619 1 48 . 1 1 4 4 LYS HE2 H 1 3.088 . . . . . . . . . . . 4619 1 49 . 1 1 4 4 LYS HB3 H 1 2.025 . . . . . . . . . . . 4619 1 50 . 1 1 4 4 LYS HB2 H 1 1.932 . . . . . . . . . . . 4619 1 51 . 1 1 4 4 LYS HD3 H 1 1.840 . . . . . . . . . . . 4619 1 52 . 1 1 4 4 LYS HD2 H 1 1.800 . . . . . . . . . . . 4619 1 53 . 1 1 4 4 LYS HG3 H 1 1.630 . . . . . . . . . . . 4619 1 54 . 1 1 4 4 LYS HG2 H 1 1.504 . . . . . . . . . . . 4619 1 55 . 1 1 4 4 LYS CA C 13 54.307 . . . . . . . . . . . 4619 1 56 . 1 1 4 4 LYS CG C 13 23.223 . . . . . . . . . . . 4619 1 57 . 1 1 4 4 LYS CE C 13 40.380 . . . . . . . . . . . 4619 1 58 . 1 1 4 4 LYS CD C 13 26.966 . . . . . . . . . . . 4619 1 59 . 1 1 4 4 LYS CB C 13 31.352 . . . . . . . . . . . 4619 1 60 . 1 1 5 5 ILE H H 1 7.649 . . . . . . . . . . . 4619 1 61 . 1 1 5 5 ILE HA H 1 3.688 . . . . . . . . . . . 4619 1 62 . 1 1 5 5 ILE HB H 1 1.835 . . . . . . . . . . . 4619 1 63 . 1 1 5 5 ILE HG13 H 1 1.643 . . . . . . . . . . . 4619 1 64 . 1 1 5 5 ILE HG12 H 1 1.043 . . . . . . . . . . . 4619 1 65 . 1 1 5 5 ILE HG21 H 1 0.809 . . . . . . . . . . . 4619 1 66 . 1 1 5 5 ILE HG22 H 1 0.809 . . . . . . . . . . . 4619 1 67 . 1 1 5 5 ILE HG23 H 1 0.809 . . . . . . . . . . . 4619 1 68 . 1 1 5 5 ILE HD11 H 1 0.872 . . . . . . . . . . . 4619 1 69 . 1 1 5 5 ILE HD12 H 1 0.872 . . . . . . . . . . . 4619 1 70 . 1 1 5 5 ILE HD13 H 1 0.872 . . . . . . . . . . . 4619 1 71 . 1 1 5 5 ILE N N 15 120.007 . . . . . . . . . . . 4619 1 72 . 1 1 5 5 ILE CA C 13 62.204 . . . . . . . . . . . 4619 1 73 . 1 1 5 5 ILE CB C 13 35.970 . . . . . . . . . . . 4619 1 74 . 1 1 5 5 ILE CG1 C 13 26.716 . . . . . . . . . . . 4619 1 75 . 1 1 5 5 ILE CG2 C 13 15.560 . . . . . . . . . . . 4619 1 76 . 1 1 5 5 ILE CD1 C 13 11.580 . . . . . . . . . . . 4619 1 77 . 1 1 6 6 GLU H H 1 8.614 . . . . . . . . . . . 4619 1 78 . 1 1 6 6 GLU HA H 1 4.240 . . . . . . . . . . . 4619 1 79 . 1 1 6 6 GLU HB3 H 1 2.034 . . . . . . . . . . . 4619 1 80 . 1 1 6 6 GLU HB2 H 1 1.944 . . . . . . . . . . . 4619 1 81 . 1 1 6 6 GLU HG3 H 1 2.288 . . . . . . . . . . . 4619 1 82 . 1 1 6 6 GLU HG2 H 1 2.223 . . . . . . . . . . . 4619 1 83 . 1 1 6 6 GLU N N 15 122.120 . . . . . . . . . . . 4619 1 84 . 1 1 6 6 GLU CA C 13 58.448 . . . . . . . . . . . 4619 1 85 . 1 1 6 6 GLU CB C 13 24.840 . . . . . . . . . . . 4619 1 86 . 1 1 6 6 GLU CG C 13 34.300 . . . . . . . . . . . 4619 1 87 . 1 1 7 7 PRO HA H 1 4.238 . . . . . . . . . . . 4619 1 88 . 1 1 7 7 PRO HB3 H 1 2.322 . . . . . . . . . . . 4619 1 89 . 1 1 7 7 PRO HB2 H 1 1.698 . . . . . . . . . . . 4619 1 90 . 1 1 7 7 PRO HG3 H 1 2.078 . . . . . . . . . . . 4619 1 91 . 1 1 7 7 PRO HG2 H 1 2.024 . . . . . . . . . . . 4619 1 92 . 1 1 7 7 PRO HD3 H 1 3.612 . . . . . . . . . . . 4619 1 93 . 1 1 7 7 PRO HD2 H 1 3.494 . . . . . . . . . . . 4619 1 94 . 1 1 7 7 PRO CD C 13 47.860 . . . . . . . . . . . 4619 1 95 . 1 1 7 7 PRO CA C 13 63.604 . . . . . . . . . . . 4619 1 96 . 1 1 7 7 PRO CB C 13 28.826 . . . . . . . . . . . 4619 1 97 . 1 1 7 7 PRO CG C 13 25.900 . . . . . . . . . . . 4619 1 98 . 1 1 8 8 ALA H H 1 7.211 . . . . . . . . . . . 4619 1 99 . 1 1 8 8 ALA HA H 1 3.119 . . . . . . . . . . . 4619 1 100 . 1 1 8 8 ALA HB1 H 1 1.021 . . . . . . . . . . . 4619 1 101 . 1 1 8 8 ALA HB2 H 1 1.021 . . . . . . . . . . . 4619 1 102 . 1 1 8 8 ALA HB3 H 1 1.021 . . . . . . . . . . . 4619 1 103 . 1 1 8 8 ALA N N 15 122.501 . . . . . . . . . . . 4619 1 104 . 1 1 8 8 ALA CB C 13 16.842 . . . . . . . . . . . 4619 1 105 . 1 1 8 8 ALA CA C 13 52.213 . . . . . . . . . . . 4619 1 106 . 1 1 9 9 GLN H H 1 8.280 . . . . . . . . . . . 4619 1 107 . 1 1 9 9 GLN HA H 1 3.812 . . . . . . . . . . . 4619 1 108 . 1 1 9 9 GLN HB3 H 1 2.241 . . . . . . . . . . . 4619 1 109 . 1 1 9 9 GLN HB2 H 1 2.144 . . . . . . . . . . . 4619 1 110 . 1 1 9 9 GLN HG3 H 1 2.352 . . . . . . . . . . . 4619 1 111 . 1 1 9 9 GLN HG2 H 1 2.292 . . . . . . . . . . . 4619 1 112 . 1 1 9 9 GLN HE21 H 1 7.525 . . . . . . . . . . . 4619 1 113 . 1 1 9 9 GLN HE22 H 1 6.797 . . . . . . . . . . . 4619 1 114 . 1 1 9 9 GLN N N 15 120.362 . . . . . . . . . . . 4619 1 115 . 1 1 9 9 GLN CA C 13 57.260 . . . . . . . . . . . 4619 1 116 . 1 1 9 9 GLN CB C 13 26.216 . . . . . . . . . . . 4619 1 117 . 1 1 9 9 GLN CG C 13 32.020 . . . . . . . . . . . 4619 1 118 . 1 1 9 9 GLN NE2 N 15 112.222 . . . . . . . . . . . 4619 1 119 . 1 1 10 10 GLU H H 1 8.123 . . . . . . . . . . . 4619 1 120 . 1 1 10 10 GLU HA H 1 3.944 . . . . . . . . . . . 4619 1 121 . 1 1 10 10 GLU HB3 H 1 2.020 . . . . . . . . . . . 4619 1 122 . 1 1 10 10 GLU HB2 H 1 2.020 . . . . . . . . . . . 4619 1 123 . 1 1 10 10 GLU HG3 H 1 2.364 . . . . . . . . . . . 4619 1 124 . 1 1 10 10 GLU HG2 H 1 2.181 . . . . . . . . . . . 4619 1 125 . 1 1 10 10 GLU N N 15 120.966 . . . . . . . . . . . 4619 1 126 . 1 1 10 10 GLU CA C 13 57.120 . . . . . . . . . . . 4619 1 127 . 1 1 10 10 GLU CB C 13 27.239 . . . . . . . . . . . 4619 1 128 . 1 1 10 10 GLU CG C 13 34.226 . . . . . . . . . . . 4619 1 129 . 1 1 11 11 GLU H H 1 8.002 . . . . . . . . . . . 4619 1 130 . 1 1 11 11 GLU HA H 1 4.165 . . . . . . . . . . . 4619 1 131 . 1 1 11 11 GLU HB3 H 1 2.135 . . . . . . . . . . . 4619 1 132 . 1 1 11 11 GLU HB2 H 1 2.451 . . . . . . . . . . . 4619 1 133 . 1 1 11 11 GLU HG3 H 1 2.552 . . . . . . . . . . . 4619 1 134 . 1 1 11 11 GLU HG2 H 1 2.552 . . . . . . . . . . . 4619 1 135 . 1 1 11 11 GLU N N 15 121.066 . . . . . . . . . . . 4619 1 136 . 1 1 11 11 GLU CA C 13 57.253 . . . . . . . . . . . 4619 1 137 . 1 1 11 11 GLU CB C 13 26.875 . . . . . . . . . . . 4619 1 138 . 1 1 11 11 GLU CG C 13 32.618 . . . . . . . . . . . 4619 1 139 . 1 1 12 12 HIS H H 1 8.429 . . . . . . . . . . . 4619 1 140 . 1 1 12 12 HIS HA H 1 3.593 . . . . . . . . . . . 4619 1 141 . 1 1 12 12 HIS HB3 H 1 3.263 . . . . . . . . . . . 4619 1 142 . 1 1 12 12 HIS HB2 H 1 2.973 . . . . . . . . . . . 4619 1 143 . 1 1 12 12 HIS HD1 H 1 12.635 . . . . . . . . . . . 4619 1 144 . 1 1 12 12 HIS HE1 H 1 8.119 . . . . . . . . . . . 4619 1 145 . 1 1 12 12 HIS HD2 H 1 6.914 . . . . . . . . . . . 4619 1 146 . 1 1 12 12 HIS N N 15 118.812 . . . . . . . . . . . 4619 1 147 . 1 1 12 12 HIS CA C 13 58.958 . . . . . . . . . . . 4619 1 148 . 1 1 12 12 HIS CB C 13 26.513 . . . . . . . . . . . 4619 1 149 . 1 1 12 12 HIS CD2 C 13 138.851 . . . . . . . . . . . 4619 1 150 . 1 1 13 13 GLU H H 1 8.303 . . . . . . . . . . . 4619 1 151 . 1 1 13 13 GLU HA H 1 3.675 . . . . . . . . . . . 4619 1 152 . 1 1 13 13 GLU HB3 H 1 2.087 . . . . . . . . . . . 4619 1 153 . 1 1 13 13 GLU HB2 H 1 2.002 . . . . . . . . . . . 4619 1 154 . 1 1 13 13 GLU HG3 H 1 2.420 . . . . . . . . . . . 4619 1 155 . 1 1 13 13 GLU HG2 H 1 2.297 . . . . . . . . . . . 4619 1 156 . 1 1 13 13 GLU N N 15 119.305 . . . . . . . . . . . 4619 1 157 . 1 1 13 13 GLU CA C 13 56.963 . . . . . . . . . . . 4619 1 158 . 1 1 13 13 GLU CB C 13 27.099 . . . . . . . . . . . 4619 1 159 . 1 1 13 13 GLU CG C 13 34.285 . . . . . . . . . . . 4619 1 160 . 1 1 14 14 LYS H H 1 7.149 . . . . . . . . . . . 4619 1 161 . 1 1 14 14 LYS HA H 1 3.896 . . . . . . . . . . . 4619 1 162 . 1 1 14 14 LYS HB3 H 1 1.195 . . . . . . . . . . . 4619 1 163 . 1 1 14 14 LYS HG3 H 1 1.195 . . . . . . . . . . . 4619 1 164 . 1 1 14 14 LYS HB2 H 1 0.792 . . . . . . . . . . . 4619 1 165 . 1 1 14 14 LYS HG2 H 1 0.792 . . . . . . . . . . . 4619 1 166 . 1 1 14 14 LYS HD3 H 1 1.434 . . . . . . . . . . . 4619 1 167 . 1 1 14 14 LYS HD2 H 1 1.434 . . . . . . . . . . . 4619 1 168 . 1 1 14 14 LYS HE3 H 1 2.810 . . . . . . . . . . . 4619 1 169 . 1 1 14 14 LYS HE2 H 1 2.810 . . . . . . . . . . . 4619 1 170 . 1 1 14 14 LYS N N 15 115.008 . . . . . . . . . . . 4619 1 171 . 1 1 14 14 LYS CA C 13 56.390 . . . . . . . . . . . 4619 1 172 . 1 1 14 14 LYS CB C 13 31.360 . . . . . . . . . . . 4619 1 173 . 1 1 14 14 LYS CG C 13 23.257 . . . . . . . . . . . 4619 1 174 . 1 1 14 14 LYS CD C 13 27.172 . . . . . . . . . . . 4619 1 175 . 1 1 14 14 LYS CE C 13 39.771 . . . . . . . . . . . 4619 1 176 . 1 1 15 15 TYR H H 1 7.915 . . . . . . . . . . . 4619 1 177 . 1 1 15 15 TYR HA H 1 4.829 . . . . . . . . . . . 4619 1 178 . 1 1 15 15 TYR HB3 H 1 3.325 . . . . . . . . . . . 4619 1 179 . 1 1 15 15 TYR HB2 H 1 2.637 . . . . . . . . . . . 4619 1 180 . 1 1 15 15 TYR HD1 H 1 7.148 . . . . . . . . . . . 4619 1 181 . 1 1 15 15 TYR HD2 H 1 7.148 . . . . . . . . . . . 4619 1 182 . 1 1 15 15 TYR HE1 H 1 6.815 . . . . . . . . . . . 4619 1 183 . 1 1 15 15 TYR HE2 H 1 6.815 . . . . . . . . . . . 4619 1 184 . 1 1 15 15 TYR N N 15 115.369 . . . . . . . . . . . 4619 1 185 . 1 1 15 15 TYR CA C 13 55.160 . . . . . . . . . . . 4619 1 186 . 1 1 15 15 TYR CB C 13 38.303 . . . . . . . . . . . 4619 1 187 . 1 1 15 15 TYR CD1 C 13 131.029 . . . . . . . . . . . 4619 1 188 . 1 1 15 15 TYR CD2 C 13 131.029 . . . . . . . . . . . 4619 1 189 . 1 1 15 15 TYR CE1 C 13 115.494 . . . . . . . . . . . 4619 1 190 . 1 1 15 15 TYR CE2 C 13 115.494 . . . . . . . . . . . 4619 1 191 . 1 1 16 16 HIS H H 1 8.617 . . . . . . . . . . . 4619 1 192 . 1 1 16 16 HIS HB2 H 1 2.956 . . . . . . . . . . . 4619 1 193 . 1 1 16 16 HIS HB3 H 1 2.820 . . . . . . . . . . . 4619 1 194 . 1 1 16 16 HIS HA H 1 1.954 . . . . . . . . . . . 4619 1 195 . 1 1 16 16 HIS HD2 H 1 6.747 . . . . . . . . . . . 4619 1 196 . 1 1 16 16 HIS HE1 H 1 7.858 . . . . . . . . . . . 4619 1 197 . 1 1 16 16 HIS N N 15 117.959 . . . . . . . . . . . 4619 1 198 . 1 1 16 16 HIS CA C 13 54.592 . . . . . . . . . . . 4619 1 199 . 1 1 16 16 HIS CB C 13 24.964 . . . . . . . . . . . 4619 1 200 . 1 1 16 16 HIS CD2 C 13 136.861 . . . . . . . . . . . 4619 1 201 . 1 1 17 17 SER H H 1 6.661 . . . . . . . . . . . 4619 1 202 . 1 1 17 17 SER HA H 1 4.394 . . . . . . . . . . . 4619 1 203 . 1 1 17 17 SER HB3 H 1 4.058 . . . . . . . . . . . 4619 1 204 . 1 1 17 17 SER HB2 H 1 3.460 . . . . . . . . . . . 4619 1 205 . 1 1 17 17 SER N N 15 111.196 . . . . . . . . . . . 4619 1 206 . 1 1 17 17 SER CA C 13 56.586 . . . . . . . . . . . 4619 1 207 . 1 1 17 17 SER CB C 13 61.215 . . . . . . . . . . . 4619 1 208 . 1 1 18 18 ASN H H 1 8.918 . . . . . . . . . . . 4619 1 209 . 1 1 18 18 ASN HA H 1 4.668 . . . . . . . . . . . 4619 1 210 . 1 1 18 18 ASN HB3 H 1 3.607 . . . . . . . . . . . 4619 1 211 . 1 1 18 18 ASN HB2 H 1 3.125 . . . . . . . . . . . 4619 1 212 . 1 1 18 18 ASN HD21 H 1 7.595 . . . . . . . . . . . 4619 1 213 . 1 1 18 18 ASN HD22 H 1 6.860 . . . . . . . . . . . 4619 1 214 . 1 1 18 18 ASN N N 15 123.764 . . . . . . . . . . . 4619 1 215 . 1 1 18 18 ASN CA C 13 50.223 . . . . . . . . . . . 4619 1 216 . 1 1 18 18 ASN CB C 13 36.617 . . . . . . . . . . . 4619 1 217 . 1 1 18 18 ASN ND2 N 15 112.110 . . . . . . . . . . . 4619 1 218 . 1 1 19 19 VAL H H 1 8.237 . . . . . . . . . . . 4619 1 219 . 1 1 19 19 VAL HA H 1 3.372 . . . . . . . . . . . 4619 1 220 . 1 1 19 19 VAL HB H 1 2.068 . . . . . . . . . . . 4619 1 221 . 1 1 19 19 VAL HG11 H 1 0.935 . . . . . . . . . . . 4619 1 222 . 1 1 19 19 VAL HG12 H 1 0.935 . . . . . . . . . . . 4619 1 223 . 1 1 19 19 VAL HG13 H 1 0.935 . . . . . . . . . . . 4619 1 224 . 1 1 19 19 VAL HG21 H 1 1.025 . . . . . . . . . . . 4619 1 225 . 1 1 19 19 VAL HG22 H 1 1.025 . . . . . . . . . . . 4619 1 226 . 1 1 19 19 VAL HG23 H 1 1.025 . . . . . . . . . . . 4619 1 227 . 1 1 19 19 VAL N N 15 116.465 . . . . . . . . . . . 4619 1 228 . 1 1 19 19 VAL CB C 13 30.048 . . . . . . . . . . . 4619 1 229 . 1 1 19 19 VAL CG1 C 13 19.402 . . . . . . . . . . . 4619 1 230 . 1 1 19 19 VAL CG2 C 13 21.652 . . . . . . . . . . . 4619 1 231 . 1 1 19 19 VAL CA C 13 65.275 . . . . . . . . . . . 4619 1 232 . 1 1 20 20 LYS H H 1 8.036 . . . . . . . . . . . 4619 1 233 . 1 1 20 20 LYS HA H 1 3.971 . . . . . . . . . . . 4619 1 234 . 1 1 20 20 LYS HB3 H 1 1.892 . . . . . . . . . . . 4619 1 235 . 1 1 20 20 LYS HB2 H 1 1.828 . . . . . . . . . . . 4619 1 236 . 1 1 20 20 LYS HG3 H 1 1.494 . . . . . . . . . . . 4619 1 237 . 1 1 20 20 LYS HG2 H 1 1.362 . . . . . . . . . . . 4619 1 238 . 1 1 20 20 LYS HD3 H 1 1.690 . . . . . . . . . . . 4619 1 239 . 1 1 20 20 LYS HD2 H 1 1.690 . . . . . . . . . . . 4619 1 240 . 1 1 20 20 LYS HE3 H 1 2.970 . . . . . . . . . . . 4619 1 241 . 1 1 20 20 LYS HE2 H 1 2.970 . . . . . . . . . . . 4619 1 242 . 1 1 20 20 LYS N N 15 121.024 . . . . . . . . . . . 4619 1 243 . 1 1 20 20 LYS CA C 13 57.550 . . . . . . . . . . . 4619 1 244 . 1 1 20 20 LYS CB C 13 30.060 . . . . . . . . . . . 4619 1 245 . 1 1 20 20 LYS CG C 13 23.253 . . . . . . . . . . . 4619 1 246 . 1 1 20 20 LYS CD C 13 27.041 . . . . . . . . . . . 4619 1 247 . 1 1 20 20 LYS CE C 13 39.790 . . . . . . . . . . . 4619 1 248 . 1 1 21 21 GLU H H 1 8.471 . . . . . . . . . . . 4619 1 249 . 1 1 21 21 GLU HA H 1 4.134 . . . . . . . . . . . 4619 1 250 . 1 1 21 21 GLU HB3 H 1 2.222 . . . . . . . . . . . 4619 1 251 . 1 1 21 21 GLU HB2 H 1 2.015 . . . . . . . . . . . 4619 1 252 . 1 1 21 21 GLU HG3 H 1 2.480 . . . . . . . . . . . 4619 1 253 . 1 1 21 21 GLU HG2 H 1 2.314 . . . . . . . . . . . 4619 1 254 . 1 1 21 21 GLU N N 15 120.855 . . . . . . . . . . . 4619 1 255 . 1 1 21 21 GLU CA C 13 57.214 . . . . . . . . . . . 4619 1 256 . 1 1 21 21 GLU CB C 13 27.800 . . . . . . . . . . . 4619 1 257 . 1 1 21 21 GLU CG C 13 34.689 . . . . . . . . . . . 4619 1 258 . 1 1 22 22 LEU H H 1 8.810 . . . . . . . . . . . 4619 1 259 . 1 1 22 22 LEU HA H 1 4.345 . . . . . . . . . . . 4619 1 260 . 1 1 22 22 LEU HB3 H 1 1.307 . . . . . . . . . . . 4619 1 261 . 1 1 22 22 LEU HB2 H 1 2.105 . . . . . . . . . . . 4619 1 262 . 1 1 22 22 LEU HG H 1 2.002 . . . . . . . . . . . 4619 1 263 . 1 1 22 22 LEU HD11 H 1 1.100 . . . . . . . . . . . 4619 1 264 . 1 1 22 22 LEU HD12 H 1 1.100 . . . . . . . . . . . 4619 1 265 . 1 1 22 22 LEU HD13 H 1 1.100 . . . . . . . . . . . 4619 1 266 . 1 1 22 22 LEU HD21 H 1 0.860 . . . . . . . . . . . 4619 1 267 . 1 1 22 22 LEU HD22 H 1 0.860 . . . . . . . . . . . 4619 1 268 . 1 1 22 22 LEU HD23 H 1 0.860 . . . . . . . . . . . 4619 1 269 . 1 1 22 22 LEU N N 15 119.620 . . . . . . . . . . . 4619 1 270 . 1 1 22 22 LEU CA C 13 55.945 . . . . . . . . . . . 4619 1 271 . 1 1 22 22 LEU CB C 13 41.731 . . . . . . . . . . . 4619 1 272 . 1 1 22 22 LEU CG C 13 24.200 . . . . . . . . . . . 4619 1 273 . 1 1 22 22 LEU CD1 C 13 22.469 . . . . . . . . . . . 4619 1 274 . 1 1 22 22 LEU CD2 C 13 25.140 . . . . . . . . . . . 4619 1 275 . 1 1 23 23 SER H H 1 8.481 . . . . . . . . . . . 4619 1 276 . 1 1 23 23 SER HA H 1 4.286 . . . . . . . . . . . 4619 1 277 . 1 1 23 23 SER HB3 H 1 3.937 . . . . . . . . . . . 4619 1 278 . 1 1 23 23 SER HB2 H 1 3.937 . . . . . . . . . . . 4619 1 279 . 1 1 23 23 SER N N 15 115.093 . . . . . . . . . . . 4619 1 280 . 1 1 23 23 SER CA C 13 60.405 . . . . . . . . . . . 4619 1 281 . 1 1 23 23 SER CB C 13 61.100 . . . . . . . . . . . 4619 1 282 . 1 1 24 24 HIS H H 1 8.219 . . . . . . . . . . . 4619 1 283 . 1 1 24 24 HIS HA H 1 4.378 . . . . . . . . . . . 4619 1 284 . 1 1 24 24 HIS HB3 H 1 3.287 . . . . . . . . . . . 4619 1 285 . 1 1 24 24 HIS HB2 H 1 3.187 . . . . . . . . . . . 4619 1 286 . 1 1 24 24 HIS HD2 H 1 7.094 . . . . . . . . . . . 4619 1 287 . 1 1 24 24 HIS HE1 H 1 8.068 . . . . . . . . . . . 4619 1 288 . 1 1 24 24 HIS N N 15 120.324 . . . . . . . . . . . 4619 1 289 . 1 1 24 24 HIS CA C 13 56.762 . . . . . . . . . . . 4619 1 290 . 1 1 24 24 HIS CB C 13 27.709 . . . . . . . . . . . 4619 1 291 . 1 1 24 24 HIS CD2 C 13 134.531 . . . . . . . . . . . 4619 1 292 . 1 1 25 25 LYS H H 1 8.386 . . . . . . . . . . . 4619 1 293 . 1 1 25 25 LYS HA H 1 3.725 . . . . . . . . . . . 4619 1 294 . 1 1 25 25 LYS HB3 H 1 1.691 . . . . . . . . . . . 4619 1 295 . 1 1 25 25 LYS HB2 H 1 1.322 . . . . . . . . . . . 4619 1 296 . 1 1 25 25 LYS HG3 H 1 0.985 . . . . . . . . . . . 4619 1 297 . 1 1 25 25 LYS HG2 H 1 0.084 . . . . . . . . . . . 4619 1 298 . 1 1 25 25 LYS HD3 H 1 1.397 . . . . . . . . . . . 4619 1 299 . 1 1 25 25 LYS HD2 H 1 1.397 . . . . . . . . . . . 4619 1 300 . 1 1 25 25 LYS HE3 H 1 2.705 . . . . . . . . . . . 4619 1 301 . 1 1 25 25 LYS HE2 H 1 2.705 . . . . . . . . . . . 4619 1 302 . 1 1 25 25 LYS N N 15 119.025 . . . . . . . . . . . 4619 1 303 . 1 1 25 25 LYS CA C 13 57.305 . . . . . . . . . . . 4619 1 304 . 1 1 25 25 LYS CB C 13 31.066 . . . . . . . . . . . 4619 1 305 . 1 1 25 25 LYS CG C 13 23.283 . . . . . . . . . . . 4619 1 306 . 1 1 25 25 LYS CD C 13 27.485 . . . . . . . . . . . 4619 1 307 . 1 1 25 25 LYS CE C 13 39.588 . . . . . . . . . . . 4619 1 308 . 1 1 26 26 PHE H H 1 7.810 . . . . . . . . . . . 4619 1 309 . 1 1 26 26 PHE HA H 1 4.625 . . . . . . . . . . . 4619 1 310 . 1 1 26 26 PHE HB3 H 1 3.488 . . . . . . . . . . . 4619 1 311 . 1 1 26 26 PHE HB2 H 1 2.823 . . . . . . . . . . . 4619 1 312 . 1 1 26 26 PHE HD1 H 1 7.552 . . . . . . . . . . . 4619 1 313 . 1 1 26 26 PHE HD2 H 1 7.552 . . . . . . . . . . . 4619 1 314 . 1 1 26 26 PHE HE1 H 1 7.290 . . . . . . . . . . . 4619 1 315 . 1 1 26 26 PHE HE2 H 1 7.290 . . . . . . . . . . . 4619 1 316 . 1 1 26 26 PHE HZ H 1 7.220 . . . . . . . . . . . 4619 1 317 . 1 1 26 26 PHE N N 15 112.122 . . . . . . . . . . . 4619 1 318 . 1 1 26 26 PHE CA C 13 56.490 . . . . . . . . . . . 4619 1 319 . 1 1 26 26 PHE CB C 13 38.145 . . . . . . . . . . . 4619 1 320 . 1 1 26 26 PHE CD1 C 13 129.294 . . . . . . . . . . . 4619 1 321 . 1 1 26 26 PHE CD2 C 13 129.294 . . . . . . . . . . . 4619 1 322 . 1 1 27 27 GLY H H 1 7.708 . . . . . . . . . . . 4619 1 323 . 1 1 27 27 GLY HA3 H 1 4.005 . . . . . . . . . . . 4619 1 324 . 1 1 27 27 GLY HA2 H 1 3.919 . . . . . . . . . . . 4619 1 325 . 1 1 27 27 GLY N N 15 110.411 . . . . . . . . . . . 4619 1 326 . 1 1 27 27 GLY CA C 13 45.033 . . . . . . . . . . . 4619 1 327 . 1 1 28 28 ILE H H 1 6.805 . . . . . . . . . . . 4619 1 328 . 1 1 28 28 ILE HA H 1 4.682 . . . . . . . . . . . 4619 1 329 . 1 1 28 28 ILE HB H 1 1.640 . . . . . . . . . . . 4619 1 330 . 1 1 28 28 ILE HG13 H 1 1.425 . . . . . . . . . . . 4619 1 331 . 1 1 28 28 ILE HG12 H 1 0.957 . . . . . . . . . . . 4619 1 332 . 1 1 28 28 ILE HG21 H 1 0.883 . . . . . . . . . . . 4619 1 333 . 1 1 28 28 ILE HG22 H 1 0.883 . . . . . . . . . . . 4619 1 334 . 1 1 28 28 ILE HG23 H 1 0.883 . . . . . . . . . . . 4619 1 335 . 1 1 28 28 ILE HD11 H 1 0.624 . . . . . . . . . . . 4619 1 336 . 1 1 28 28 ILE HD12 H 1 0.624 . . . . . . . . . . . 4619 1 337 . 1 1 28 28 ILE HD13 H 1 0.624 . . . . . . . . . . . 4619 1 338 . 1 1 28 28 ILE N N 15 110.200 . . . . . . . . . . . 4619 1 339 . 1 1 28 28 ILE CB C 13 36.014 . . . . . . . . . . . 4619 1 340 . 1 1 28 28 ILE CG1 C 13 23.173 . . . . . . . . . . . 4619 1 341 . 1 1 28 28 ILE CG2 C 13 16.625 . . . . . . . . . . . 4619 1 342 . 1 1 28 28 ILE CD1 C 13 12.161 . . . . . . . . . . . 4619 1 343 . 1 1 28 28 ILE CA C 13 55.467 . . . . . . . . . . . 4619 1 344 . 1 1 29 29 PRO HA H 1 4.482 . . . . . . . . . . . 4619 1 345 . 1 1 29 29 PRO HB3 H 1 2.571 . . . . . . . . . . . 4619 1 346 . 1 1 29 29 PRO HB2 H 1 1.757 . . . . . . . . . . . 4619 1 347 . 1 1 29 29 PRO HG3 H 1 2.018 . . . . . . . . . . . 4619 1 348 . 1 1 29 29 PRO HG2 H 1 1.940 . . . . . . . . . . . 4619 1 349 . 1 1 29 29 PRO HD3 H 1 3.698 . . . . . . . . . . . 4619 1 350 . 1 1 29 29 PRO HD2 H 1 3.095 . . . . . . . . . . . 4619 1 351 . 1 1 29 29 PRO CA C 13 60.277 . . . . . . . . . . . 4619 1 352 . 1 1 29 29 PRO CB C 13 30.730 . . . . . . . . . . . 4619 1 353 . 1 1 29 29 PRO CG C 13 25.790 . . . . . . . . . . . 4619 1 354 . 1 1 29 29 PRO CD C 13 48.545 . . . . . . . . . . . 4619 1 355 . 1 1 30 30 ASN HA H 1 4.168 . . . . . . . . . . . 4619 1 356 . 1 1 30 30 ASN HB3 H 1 2.871 . . . . . . . . . . . 4619 1 357 . 1 1 30 30 ASN HB2 H 1 2.645 . . . . . . . . . . . 4619 1 358 . 1 1 30 30 ASN HD21 H 1 7.733 . . . . . . . . . . . 4619 1 359 . 1 1 30 30 ASN HD22 H 1 7.101 . . . . . . . . . . . 4619 1 360 . 1 1 30 30 ASN CA C 13 55.372 . . . . . . . . . . . 4619 1 361 . 1 1 30 30 ASN CB C 13 36.688 . . . . . . . . . . . 4619 1 362 . 1 1 30 30 ASN ND2 N 15 112.937 . . . . . . . . . . . 4619 1 363 . 1 1 31 31 LEU H H 1 8.759 . . . . . . . . . . . 4619 1 364 . 1 1 31 31 LEU HA H 1 3.976 . . . . . . . . . . . 4619 1 365 . 1 1 31 31 LEU HB3 H 1 1.735 . . . . . . . . . . . 4619 1 366 . 1 1 31 31 LEU HB2 H 1 1.507 . . . . . . . . . . . 4619 1 367 . 1 1 31 31 LEU HG H 1 1.652 . . . . . . . . . . . 4619 1 368 . 1 1 31 31 LEU HD11 H 1 0.924 . . . . . . . . . . . 4619 1 369 . 1 1 31 31 LEU HD12 H 1 0.924 . . . . . . . . . . . 4619 1 370 . 1 1 31 31 LEU HD13 H 1 0.924 . . . . . . . . . . . 4619 1 371 . 1 1 31 31 LEU HD21 H 1 0.879 . . . . . . . . . . . 4619 1 372 . 1 1 31 31 LEU HD22 H 1 0.879 . . . . . . . . . . . 4619 1 373 . 1 1 31 31 LEU HD23 H 1 0.879 . . . . . . . . . . . 4619 1 374 . 1 1 31 31 LEU N N 15 117.970 . . . . . . . . . . . 4619 1 375 . 1 1 31 31 LEU CB C 13 40.233 . . . . . . . . . . . 4619 1 376 . 1 1 31 31 LEU CA C 13 56.459 . . . . . . . . . . . 4619 1 377 . 1 1 31 31 LEU CD2 C 13 22.668 . . . . . . . . . . . 4619 1 378 . 1 1 31 31 LEU CD1 C 13 22.718 . . . . . . . . . . . 4619 1 379 . 1 1 31 31 LEU CG C 13 25.100 . . . . . . . . . . . 4619 1 380 . 1 1 32 32 VAL H H 1 6.787 . . . . . . . . . . . 4619 1 381 . 1 1 32 32 VAL HA H 1 3.709 . . . . . . . . . . . 4619 1 382 . 1 1 32 32 VAL HB H 1 1.937 . . . . . . . . . . . 4619 1 383 . 1 1 32 32 VAL HG11 H 1 0.911 . . . . . . . . . . . 4619 1 384 . 1 1 32 32 VAL HG12 H 1 0.911 . . . . . . . . . . . 4619 1 385 . 1 1 32 32 VAL HG13 H 1 0.911 . . . . . . . . . . . 4619 1 386 . 1 1 32 32 VAL HG21 H 1 0.973 . . . . . . . . . . . 4619 1 387 . 1 1 32 32 VAL HG22 H 1 0.973 . . . . . . . . . . . 4619 1 388 . 1 1 32 32 VAL HG23 H 1 0.973 . . . . . . . . . . . 4619 1 389 . 1 1 32 32 VAL N N 15 119.038 . . . . . . . . . . . 4619 1 390 . 1 1 32 32 VAL CA C 13 62.962 . . . . . . . . . . . 4619 1 391 . 1 1 32 32 VAL CB C 13 29.962 . . . . . . . . . . . 4619 1 392 . 1 1 32 32 VAL CG1 C 13 19.778 . . . . . . . . . . . 4619 1 393 . 1 1 32 32 VAL CG2 C 13 20.677 . . . . . . . . . . . 4619 1 394 . 1 1 33 33 ALA H H 1 7.815 . . . . . . . . . . . 4619 1 395 . 1 1 33 33 ALA HA H 1 3.811 . . . . . . . . . . . 4619 1 396 . 1 1 33 33 ALA HB1 H 1 1.519 . . . . . . . . . . . 4619 1 397 . 1 1 33 33 ALA HB2 H 1 1.519 . . . . . . . . . . . 4619 1 398 . 1 1 33 33 ALA HB3 H 1 1.519 . . . . . . . . . . . 4619 1 399 . 1 1 33 33 ALA N N 15 122.936 . . . . . . . . . . . 4619 1 400 . 1 1 33 33 ALA CB C 13 17.910 . . . . . . . . . . . 4619 1 401 . 1 1 33 33 ALA CA C 13 53.372 . . . . . . . . . . . 4619 1 402 . 1 1 34 34 ARG H H 1 8.799 . . . . . . . . . . . 4619 1 403 . 1 1 34 34 ARG HA H 1 3.774 . . . . . . . . . . . 4619 1 404 . 1 1 34 34 ARG HB3 H 1 1.886 . . . . . . . . . . . 4619 1 405 . 1 1 34 34 ARG HB2 H 1 1.853 . . . . . . . . . . . 4619 1 406 . 1 1 34 34 ARG HG3 H 1 1.715 . . . . . . . . . . . 4619 1 407 . 1 1 34 34 ARG HG2 H 1 1.678 . . . . . . . . . . . 4619 1 408 . 1 1 34 34 ARG HD3 H 1 3.196 . . . . . . . . . . . 4619 1 409 . 1 1 34 34 ARG HD2 H 1 3.162 . . . . . . . . . . . 4619 1 410 . 1 1 34 34 ARG N N 15 117.723 . . . . . . . . . . . 4619 1 411 . 1 1 34 34 ARG CA C 13 57.160 . . . . . . . . . . . 4619 1 412 . 1 1 34 34 ARG CB C 13 27.805 . . . . . . . . . . . 4619 1 413 . 1 1 34 34 ARG CG C 13 25.627 . . . . . . . . . . . 4619 1 414 . 1 1 34 34 ARG CD C 13 41.396 . . . . . . . . . . . 4619 1 415 . 1 1 35 35 GLN H H 1 7.451 . . . . . . . . . . . 4619 1 416 . 1 1 35 35 GLN HA H 1 3.995 . . . . . . . . . . . 4619 1 417 . 1 1 35 35 GLN HB3 H 1 2.266 . . . . . . . . . . . 4619 1 418 . 1 1 35 35 GLN HB2 H 1 2.155 . . . . . . . . . . . 4619 1 419 . 1 1 35 35 GLN HG3 H 1 2.480 . . . . . . . . . . . 4619 1 420 . 1 1 35 35 GLN HG2 H 1 2.403 . . . . . . . . . . . 4619 1 421 . 1 1 35 35 GLN HE21 H 1 7.326 . . . . . . . . . . . 4619 1 422 . 1 1 35 35 GLN HE22 H 1 6.775 . . . . . . . . . . . 4619 1 423 . 1 1 35 35 GLN N N 15 119.712 . . . . . . . . . . . 4619 1 424 . 1 1 35 35 GLN CA C 13 56.620 . . . . . . . . . . . 4619 1 425 . 1 1 35 35 GLN CB C 13 25.820 . . . . . . . . . . . 4619 1 426 . 1 1 35 35 GLN CG C 13 31.610 . . . . . . . . . . . 4619 1 427 . 1 1 35 35 GLN NE2 N 15 111.927 . . . . . . . . . . . 4619 1 428 . 1 1 36 36 ILE H H 1 7.550 . . . . . . . . . . . 4619 1 429 . 1 1 36 36 ILE HA H 1 3.528 . . . . . . . . . . . 4619 1 430 . 1 1 36 36 ILE HB H 1 1.847 . . . . . . . . . . . 4619 1 431 . 1 1 36 36 ILE HG13 H 1 1.831 . . . . . . . . . . . 4619 1 432 . 1 1 36 36 ILE HG12 H 1 0.919 . . . . . . . . . . . 4619 1 433 . 1 1 36 36 ILE HG21 H 1 0.593 . . . . . . . . . . . 4619 1 434 . 1 1 36 36 ILE HG22 H 1 0.593 . . . . . . . . . . . 4619 1 435 . 1 1 36 36 ILE HG23 H 1 0.593 . . . . . . . . . . . 4619 1 436 . 1 1 36 36 ILE HD11 H 1 0.627 . . . . . . . . . . . 4619 1 437 . 1 1 36 36 ILE HD12 H 1 0.627 . . . . . . . . . . . 4619 1 438 . 1 1 36 36 ILE HD13 H 1 0.627 . . . . . . . . . . . 4619 1 439 . 1 1 36 36 ILE N N 15 121.168 . . . . . . . . . . . 4619 1 440 . 1 1 36 36 ILE CA C 13 63.114 . . . . . . . . . . . 4619 1 441 . 1 1 36 36 ILE CB C 13 35.931 . . . . . . . . . . . 4619 1 442 . 1 1 36 36 ILE CG1 C 13 26.400 . . . . . . . . . . . 4619 1 443 . 1 1 36 36 ILE CG2 C 13 14.785 . . . . . . . . . . . 4619 1 444 . 1 1 36 36 ILE CD1 C 13 12.724 . . . . . . . . . . . 4619 1 445 . 1 1 37 37 VAL H H 1 7.598 . . . . . . . . . . . 4619 1 446 . 1 1 37 37 VAL HA H 1 2.731 . . . . . . . . . . . 4619 1 447 . 1 1 37 37 VAL HB H 1 1.827 . . . . . . . . . . . 4619 1 448 . 1 1 37 37 VAL HG11 H 1 0.967 . . . . . . . . . . . 4619 1 449 . 1 1 37 37 VAL HG12 H 1 0.967 . . . . . . . . . . . 4619 1 450 . 1 1 37 37 VAL HG13 H 1 0.967 . . . . . . . . . . . 4619 1 451 . 1 1 37 37 VAL HG21 H 1 0.931 . . . . . . . . . . . 4619 1 452 . 1 1 37 37 VAL HG22 H 1 0.931 . . . . . . . . . . . 4619 1 453 . 1 1 37 37 VAL HG23 H 1 0.931 . . . . . . . . . . . 4619 1 454 . 1 1 37 37 VAL N N 15 120.840 . . . . . . . . . . . 4619 1 455 . 1 1 37 37 VAL CA C 13 64.848 . . . . . . . . . . . 4619 1 456 . 1 1 37 37 VAL CB C 13 29.446 . . . . . . . . . . . 4619 1 457 . 1 1 37 37 VAL CG1 C 13 19.607 . . . . . . . . . . . 4619 1 458 . 1 1 37 37 VAL CG2 C 13 21.311 . . . . . . . . . . . 4619 1 459 . 1 1 38 38 ASN H H 1 8.630 . . . . . . . . . . . 4619 1 460 . 1 1 38 38 ASN HA H 1 4.444 . . . . . . . . . . . 4619 1 461 . 1 1 38 38 ASN HB3 H 1 2.822 . . . . . . . . . . . 4619 1 462 . 1 1 38 38 ASN HB2 H 1 2.761 . . . . . . . . . . . 4619 1 463 . 1 1 38 38 ASN HD21 H 1 7.468 . . . . . . . . . . . 4619 1 464 . 1 1 38 38 ASN HD22 H 1 6.793 . . . . . . . . . . . 4619 1 465 . 1 1 38 38 ASN N N 15 116.639 . . . . . . . . . . . 4619 1 466 . 1 1 38 38 ASN CA C 13 52.545 . . . . . . . . . . . 4619 1 467 . 1 1 38 38 ASN CB C 13 35.856 . . . . . . . . . . . 4619 1 468 . 1 1 38 38 ASN ND2 N 15 111.149 . . . . . . . . . . . 4619 1 469 . 1 1 39 39 SER H H 1 7.338 . . . . . . . . . . . 4619 1 470 . 1 1 39 39 SER HA H 1 4.368 . . . . . . . . . . . 4619 1 471 . 1 1 39 39 SER HB3 H 1 3.975 . . . . . . . . . . . 4619 1 472 . 1 1 39 39 SER HB2 H 1 3.975 . . . . . . . . . . . 4619 1 473 . 1 1 39 39 SER N N 15 113.951 . . . . . . . . . . . 4619 1 474 . 1 1 39 39 SER CA C 13 56.810 . . . . . . . . . . . 4619 1 475 . 1 1 39 39 SER CB C 13 61.597 . . . . . . . . . . . 4619 1 476 . 1 1 40 40 CYS H H 1 7.392 . . . . . . . . . . . 4619 1 477 . 1 1 40 40 CYS HA H 1 4.473 . . . . . . . . . . . 4619 1 478 . 1 1 40 40 CYS HB3 H 1 3.540 . . . . . . . . . . . 4619 1 479 . 1 1 40 40 CYS HB2 H 1 2.869 . . . . . . . . . . . 4619 1 480 . 1 1 40 40 CYS N N 15 125.928 . . . . . . . . . . . 4619 1 481 . 1 1 40 40 CYS CA C 13 56.210 . . . . . . . . . . . 4619 1 482 . 1 1 40 40 CYS CB C 13 26.889 . . . . . . . . . . . 4619 1 483 . 1 1 41 41 ALA H H 1 9.142 . . . . . . . . . . . 4619 1 484 . 1 1 41 41 ALA HA H 1 4.103 . . . . . . . . . . . 4619 1 485 . 1 1 41 41 ALA HB1 H 1 1.520 . . . . . . . . . . . 4619 1 486 . 1 1 41 41 ALA HB2 H 1 1.520 . . . . . . . . . . . 4619 1 487 . 1 1 41 41 ALA HB3 H 1 1.520 . . . . . . . . . . . 4619 1 488 . 1 1 41 41 ALA N N 15 134.186 . . . . . . . . . . . 4619 1 489 . 1 1 41 41 ALA CB C 13 16.553 . . . . . . . . . . . 4619 1 490 . 1 1 41 41 ALA CA C 13 53.141 . . . . . . . . . . . 4619 1 491 . 1 1 42 42 GLN H H 1 8.424 . . . . . . . . . . . 4619 1 492 . 1 1 42 42 GLN HA H 1 4.167 . . . . . . . . . . . 4619 1 493 . 1 1 42 42 GLN HB3 H 1 2.064 . . . . . . . . . . . 4619 1 494 . 1 1 42 42 GLN HB2 H 1 1.881 . . . . . . . . . . . 4619 1 495 . 1 1 42 42 GLN HG3 H 1 2.267 . . . . . . . . . . . 4619 1 496 . 1 1 42 42 GLN HG2 H 1 2.193 . . . . . . . . . . . 4619 1 497 . 1 1 42 42 GLN HE21 H 1 7.368 . . . . . . . . . . . 4619 1 498 . 1 1 42 42 GLN HE22 H 1 6.622 . . . . . . . . . . . 4619 1 499 . 1 1 42 42 GLN N N 15 119.388 . . . . . . . . . . . 4619 1 500 . 1 1 42 42 GLN CA C 13 56.919 . . . . . . . . . . . 4619 1 501 . 1 1 42 42 GLN CB C 13 27.810 . . . . . . . . . . . 4619 1 502 . 1 1 42 42 GLN CG C 13 32.230 . . . . . . . . . . . 4619 1 503 . 1 1 42 42 GLN NE2 N 15 112.824 . . . . . . . . . . . 4619 1 504 . 1 1 43 43 CYS H H 1 8.561 . . . . . . . . . . . 4619 1 505 . 1 1 43 43 CYS HA H 1 4.218 . . . . . . . . . . . 4619 1 506 . 1 1 43 43 CYS HB3 H 1 3.113 . . . . . . . . . . . 4619 1 507 . 1 1 43 43 CYS HB2 H 1 3.089 . . . . . . . . . . . 4619 1 508 . 1 1 43 43 CYS N N 15 122.149 . . . . . . . . . . . 4619 1 509 . 1 1 43 43 CYS CA C 13 62.058 . . . . . . . . . . . 4619 1 510 . 1 1 43 43 CYS CB C 13 27.287 . . . . . . . . . . . 4619 1 511 . 1 1 44 44 GLN H H 1 8.135 . . . . . . . . . . . 4619 1 512 . 1 1 44 44 GLN HA H 1 4.178 . . . . . . . . . . . 4619 1 513 . 1 1 44 44 GLN HB3 H 1 2.149 . . . . . . . . . . . 4619 1 514 . 1 1 44 44 GLN HB2 H 1 2.136 . . . . . . . . . . . 4619 1 515 . 1 1 44 44 GLN HG3 H 1 2.480 . . . . . . . . . . . 4619 1 516 . 1 1 44 44 GLN HG2 H 1 2.441 . . . . . . . . . . . 4619 1 517 . 1 1 44 44 GLN HE21 H 1 7.320 . . . . . . . . . . . 4619 1 518 . 1 1 44 44 GLN HE22 H 1 6.821 . . . . . . . . . . . 4619 1 519 . 1 1 44 44 GLN N N 15 119.848 . . . . . . . . . . . 4619 1 520 . 1 1 44 44 GLN CA C 13 55.044 . . . . . . . . . . . 4619 1 521 . 1 1 44 44 GLN CB C 13 26.607 . . . . . . . . . . . 4619 1 522 . 1 1 44 44 GLN CG C 13 31.644 . . . . . . . . . . . 4619 1 523 . 1 1 44 44 GLN NE2 N 15 113.234 . . . . . . . . . . . 4619 1 524 . 1 1 45 45 GLN H H 1 7.889 . . . . . . . . . . . 4619 1 525 . 1 1 45 45 GLN HA H 1 4.248 . . . . . . . . . . . 4619 1 526 . 1 1 45 45 GLN HB3 H 1 2.172 . . . . . . . . . . . 4619 1 527 . 1 1 45 45 GLN HB2 H 1 2.093 . . . . . . . . . . . 4619 1 528 . 1 1 45 45 GLN HG3 H 1 2.486 . . . . . . . . . . . 4619 1 529 . 1 1 45 45 GLN HG2 H 1 2.426 . . . . . . . . . . . 4619 1 530 . 1 1 45 45 GLN HE21 H 1 7.517 . . . . . . . . . . . 4619 1 531 . 1 1 45 45 GLN HE22 H 1 6.831 . . . . . . . . . . . 4619 1 532 . 1 1 45 45 GLN N N 15 119.655 . . . . . . . . . . . 4619 1 533 . 1 1 45 45 GLN CA C 13 54.489 . . . . . . . . . . . 4619 1 534 . 1 1 45 45 GLN CB C 13 26.800 . . . . . . . . . . . 4619 1 535 . 1 1 45 45 GLN CG C 13 31.850 . . . . . . . . . . . 4619 1 536 . 1 1 45 45 GLN NE2 N 15 113.052 . . . . . . . . . . . 4619 1 537 . 1 1 46 46 LYS H H 1 8.043 . . . . . . . . . . . 4619 1 538 . 1 1 46 46 LYS HA H 1 4.303 . . . . . . . . . . . 4619 1 539 . 1 1 46 46 LYS HB3 H 1 1.917 . . . . . . . . . . . 4619 1 540 . 1 1 46 46 LYS HB2 H 1 1.848 . . . . . . . . . . . 4619 1 541 . 1 1 46 46 LYS HG3 H 1 1.538 . . . . . . . . . . . 4619 1 542 . 1 1 46 46 LYS HG2 H 1 1.464 . . . . . . . . . . . 4619 1 543 . 1 1 46 46 LYS HD3 H 1 1.709 . . . . . . . . . . . 4619 1 544 . 1 1 46 46 LYS HD2 H 1 1.709 . . . . . . . . . . . 4619 1 545 . 1 1 46 46 LYS HE3 H 1 3.017 . . . . . . . . . . . 4619 1 546 . 1 1 46 46 LYS HE2 H 1 3.017 . . . . . . . . . . . 4619 1 547 . 1 1 46 46 LYS N N 15 121.592 . . . . . . . . . . . 4619 1 548 . 1 1 46 46 LYS CA C 13 54.700 . . . . . . . . . . . 4619 1 549 . 1 1 46 46 LYS CB C 13 30.910 . . . . . . . . . . . 4619 1 550 . 1 1 46 46 LYS CG C 13 23.023 . . . . . . . . . . . 4619 1 551 . 1 1 46 46 LYS CD C 13 27.000 . . . . . . . . . . . 4619 1 552 . 1 1 46 46 LYS CE C 13 39.906 . . . . . . . . . . . 4619 1 553 . 1 1 47 47 GLY H H 1 8.202 . . . . . . . . . . . 4619 1 554 . 1 1 47 47 GLY HA3 H 1 3.981 . . . . . . . . . . . 4619 1 555 . 1 1 47 47 GLY HA2 H 1 3.981 . . . . . . . . . . . 4619 1 556 . 1 1 47 47 GLY N N 15 109.793 . . . . . . . . . . . 4619 1 557 . 1 1 47 47 GLY CA C 13 43.306 . . . . . . . . . . . 4619 1 558 . 1 1 48 48 GLU H H 1 8.224 . . . . . . . . . . . 4619 1 559 . 1 1 48 48 GLU HA H 1 4.280 . . . . . . . . . . . 4619 1 560 . 1 1 48 48 GLU HB3 H 1 2.064 . . . . . . . . . . . 4619 1 561 . 1 1 48 48 GLU HB2 H 1 1.948 . . . . . . . . . . . 4619 1 562 . 1 1 48 48 GLU HG3 H 1 2.315 . . . . . . . . . . . 4619 1 563 . 1 1 48 48 GLU HG2 H 1 2.277 . . . . . . . . . . . 4619 1 564 . 1 1 48 48 GLU N N 15 121.446 . . . . . . . . . . . 4619 1 565 . 1 1 48 48 GLU CA C 13 54.387 . . . . . . . . . . . 4619 1 566 . 1 1 48 48 GLU CG C 13 34.136 . . . . . . . . . . . 4619 1 567 . 1 1 48 48 GLU CB C 13 28.310 . . . . . . . . . . . 4619 1 568 . 1 1 49 49 ALA H H 1 8.264 . . . . . . . . . . . 4619 1 569 . 1 1 49 49 ALA HA H 1 4.314 . . . . . . . . . . . 4619 1 570 . 1 1 49 49 ALA HB1 H 1 1.367 . . . . . . . . . . . 4619 1 571 . 1 1 49 49 ALA HB2 H 1 1.367 . . . . . . . . . . . 4619 1 572 . 1 1 49 49 ALA HB3 H 1 1.367 . . . . . . . . . . . 4619 1 573 . 1 1 49 49 ALA N N 15 125.657 . . . . . . . . . . . 4619 1 574 . 1 1 49 49 ALA CB C 13 17.156 . . . . . . . . . . . 4619 1 575 . 1 1 49 49 ALA CA C 13 50.412 . . . . . . . . . . . 4619 1 576 . 1 1 50 50 ILE H H 1 7.963 . . . . . . . . . . . 4619 1 577 . 1 1 50 50 ILE HA H 1 4.093 . . . . . . . . . . . 4619 1 578 . 1 1 50 50 ILE HB H 1 1.797 . . . . . . . . . . . 4619 1 579 . 1 1 50 50 ILE HG13 H 1 1.366 . . . . . . . . . . . 4619 1 580 . 1 1 50 50 ILE HG12 H 1 1.134 . . . . . . . . . . . 4619 1 581 . 1 1 50 50 ILE HG21 H 1 0.805 . . . . . . . . . . . 4619 1 582 . 1 1 50 50 ILE HG22 H 1 0.805 . . . . . . . . . . . 4619 1 583 . 1 1 50 50 ILE HG23 H 1 0.805 . . . . . . . . . . . 4619 1 584 . 1 1 50 50 ILE HD11 H 1 0.805 . . . . . . . . . . . 4619 1 585 . 1 1 50 50 ILE HD12 H 1 0.805 . . . . . . . . . . . 4619 1 586 . 1 1 50 50 ILE HD13 H 1 0.805 . . . . . . . . . . . 4619 1 587 . 1 1 50 50 ILE N N 15 120.168 . . . . . . . . . . . 4619 1 588 . 1 1 50 50 ILE CB C 13 36.520 . . . . . . . . . . . 4619 1 589 . 1 1 50 50 ILE CA C 13 59.071 . . . . . . . . . . . 4619 1 590 . 1 1 50 50 ILE CG1 C 13 25.196 . . . . . . . . . . . 4619 1 591 . 1 1 50 50 ILE CG2 C 13 15.545 . . . . . . . . . . . 4619 1 592 . 1 1 50 50 ILE CD1 C 13 10.990 . . . . . . . . . . . 4619 1 593 . 1 1 51 51 HIS H H 1 8.354 . . . . . . . . . . . 4619 1 594 . 1 1 51 51 HIS HA H 1 4.710 . . . . . . . . . . . 4619 1 595 . 1 1 51 51 HIS HB3 H 1 3.234 . . . . . . . . . . . 4619 1 596 . 1 1 51 51 HIS HB2 H 1 3.137 . . . . . . . . . . . 4619 1 597 . 1 1 51 51 HIS HD2 H 1 7.172 . . . . . . . . . . . 4619 1 598 . 1 1 51 51 HIS HE1 H 1 8.190 . . . . . . . . . . . 4619 1 599 . 1 1 51 51 HIS N N 15 123.390 . . . . . . . . . . . 4619 1 600 . 1 1 51 51 HIS CA C 13 53.470 . . . . . . . . . . . 4619 1 601 . 1 1 51 51 HIS CB C 13 27.625 . . . . . . . . . . . 4619 1 602 . 1 1 51 51 HIS CD2 C 13 134.871 . . . . . . . . . . . 4619 1 603 . 1 1 52 52 GLY HA3 H 1 3.957 . . . . . . . . . . . 4619 1 604 . 1 1 52 52 GLY HA2 H 1 3.957 . . . . . . . . . . . 4619 1 605 . 1 1 52 52 GLY CA C 13 43.095 . . . . . . . . . . . 4619 1 606 . 1 1 52 52 GLY H H 1 8.340 . . . . . . . . . . . 4619 1 607 . 1 1 52 52 GLY N N 15 110.960 . . . . . . . . . . . 4619 1 608 . 1 1 53 53 GLN H H 1 8.248 . . . . . . . . . . . 4619 1 609 . 1 1 53 53 GLN HA H 1 4.394 . . . . . . . . . . . 4619 1 610 . 1 1 53 53 GLN HB3 H 1 2.108 . . . . . . . . . . . 4619 1 611 . 1 1 53 53 GLN HB2 H 1 1.995 . . . . . . . . . . . 4619 1 612 . 1 1 53 53 GLN HG3 H 1 2.360 . . . . . . . . . . . 4619 1 613 . 1 1 53 53 GLN HG2 H 1 2.335 . . . . . . . . . . . 4619 1 614 . 1 1 53 53 GLN HE21 H 1 7.584 . . . . . . . . . . . 4619 1 615 . 1 1 53 53 GLN HE22 H 1 6.851 . . . . . . . . . . . 4619 1 616 . 1 1 53 53 GLN N N 15 121.184 . . . . . . . . . . . 4619 1 617 . 1 1 53 53 GLN CA C 13 53.660 . . . . . . . . . . . 4619 1 618 . 1 1 53 53 GLN CB C 13 27.567 . . . . . . . . . . . 4619 1 619 . 1 1 53 53 GLN CG C 13 31.700 . . . . . . . . . . . 4619 1 620 . 1 1 53 53 GLN NE2 N 15 113.586 . . . . . . . . . . . 4619 1 621 . 1 1 54 54 VAL H H 1 8.248 . . . . . . . . . . . 4619 1 622 . 1 1 54 54 VAL HA H 1 4.165 . . . . . . . . . . . 4619 1 623 . 1 1 54 54 VAL HB H 1 2.096 . . . . . . . . . . . 4619 1 624 . 1 1 54 54 VAL HG11 H 1 0.931 . . . . . . . . . . . 4619 1 625 . 1 1 54 54 VAL HG12 H 1 0.931 . . . . . . . . . . . 4619 1 626 . 1 1 54 54 VAL HG13 H 1 0.931 . . . . . . . . . . . 4619 1 627 . 1 1 54 54 VAL HG21 H 1 0.911 . . . . . . . . . . . 4619 1 628 . 1 1 54 54 VAL HG22 H 1 0.911 . . . . . . . . . . . 4619 1 629 . 1 1 54 54 VAL HG23 H 1 0.911 . . . . . . . . . . . 4619 1 630 . 1 1 54 54 VAL N N 15 122.516 . . . . . . . . . . . 4619 1 631 . 1 1 54 54 VAL CA C 13 60.109 . . . . . . . . . . . 4619 1 632 . 1 1 54 54 VAL CB C 13 30.810 . . . . . . . . . . . 4619 1 633 . 1 1 54 54 VAL CG1 C 13 19.385 . . . . . . . . . . . 4619 1 634 . 1 1 54 54 VAL CG2 C 13 18.363 . . . . . . . . . . . 4619 1 635 . 1 1 55 55 ASN H H 1 8.073 . . . . . . . . . . . 4619 1 636 . 1 1 55 55 ASN HA H 1 4.488 . . . . . . . . . . . 4619 1 637 . 1 1 55 55 ASN HB3 H 1 2.774 . . . . . . . . . . . 4619 1 638 . 1 1 55 55 ASN HB2 H 1 2.669 . . . . . . . . . . . 4619 1 639 . 1 1 55 55 ASN HD21 H 1 7.500 . . . . . . . . . . . 4619 1 640 . 1 1 55 55 ASN HD22 H 1 6.802 . . . . . . . . . . . 4619 1 641 . 1 1 55 55 ASN N N 15 128.509 . . . . . . . . . . . 4619 1 642 . 1 1 55 55 ASN CA C 13 52.658 . . . . . . . . . . . 4619 1 643 . 1 1 55 55 ASN CB C 13 38.427 . . . . . . . . . . . 4619 1 644 . 1 1 55 55 ASN ND2 N 15 113.752 . . . . . . . . . . . 4619 1 stop_ save_