data_18980 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18980 _Entry.Title ; NMR solution structure of HIV-1 nucleocapsid protein in complex with an inhibitor displaying a 2 inhibitors:1 NC stoichiometry ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-01-28 _Entry.Accession_date 2013-01-28 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Nathalie Goudreau . . . 18980 2 Oliver Hucke . . . 18980 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18980 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'HIV-1 NC' . 18980 Protein/Inhibitor . 18980 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18980 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 154 18980 '15N chemical shifts' 61 18980 '1H chemical shifts' 391 18980 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 2 . . 2014-02-10 2013-01-28 update BMRB 'update entry citation' 18980 1 . . 2013-02-21 2013-01-28 original author 'original release' 18980 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1A1T 'HIV-1 NC complex with RNA stem loop' 18980 PDB 1F6U 'HIV-1 NC complex with RNA stem loop' 18980 PDB 2M3Z 'BMRB Entry Tracking System' 18980 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18980 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23485336 _Citation.Full_citation . _Citation.Title 'Discovery and structural characterization of a new inhibitor series of HIV-1 nucleocapsid function: NMR solution structure determination of a ternary complex involving a 2:1 inhibitor/NC stoichiometry.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 425 _Citation.Journal_issue 11 _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 1982 _Citation.Page_last 1998 _Citation.Year 2013 _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 Nathalie Goudreau . . . 18980 1 2 Oliver Hucke . . . 18980 1 3 Anne-Marie Faucher . . . 18980 1 4 Chantal Grand-Maitre . . . 18980 1 5 Olivier Lepage . . . 18980 1 6 Pierre Bonneau . R. . 18980 1 7 Stephen Mason . W. . 18980 1 8 Steve Titolo . . . 18980 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18980 _Assembly.ID 1 _Assembly.Name 'NC inhibitor 3 complex' _Assembly.BMRB_code . _Assembly.Number_of_components 5 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'NC inhibitor 3' 1 $entity_1 A . yes native no no . . . 18980 1 2 'ZINC ION_1' 2 $entity_ZN B . no native no no . . . 18980 1 3 'ZINC ION_2' 2 $entity_ZN C . no native no no . . . 18980 1 4 3,6-BIS{3-[(2R)-(2-ETHYLPIPERIDINO)]PROPIONAMIDO}ACRIDINE_1 3 $entity_1HF D . no native no no . . . 18980 1 5 3,6-BIS{3-[(2R)-(2-ETHYLPIPERIDINO)]PROPIONAMIDO}ACRIDINE_2 3 $entity_1HF E . no native no no . . . 18980 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 'NC inhibitor 3' 1 CYS 15 15 SG . 2 'ZINC ION_1' 2 ZN 1 1 ZN . . . . . . . . . . 18980 1 2 coordination single . 1 'NC inhibitor 3' 1 CYS 18 18 SG . 2 'ZINC ION_1' 2 ZN 1 1 ZN . . . . . . . . . . 18980 1 3 coordination single . 1 'NC inhibitor 3' 1 CYS 28 28 SG . 2 'ZINC ION_1' 2 ZN 1 1 ZN . . . . . . . . . . 18980 1 4 coordination single . 1 'NC inhibitor 3' 1 HIS 23 23 NE2 . 2 'ZINC ION_1' 2 ZN 1 1 ZN . . . . . . . . . . 18980 1 5 coordination single . 1 'NC inhibitor 3' 1 CYS 36 36 SG . 3 'ZINC ION_2' 2 ZN 1 1 ZN . . . . . . . . . . 18980 1 6 coordination single . 1 'NC inhibitor 3' 1 CYS 39 39 SG . 3 'ZINC ION_2' 2 ZN 1 1 ZN . . . . . . . . . . 18980 1 7 coordination single . 1 'NC inhibitor 3' 1 CYS 49 49 SG . 3 'ZINC ION_2' 2 ZN 1 1 ZN . . . . . . . . . . 18980 1 8 coordination single . 1 'NC inhibitor 3' 1 HIS 44 44 NE2 . 3 'ZINC ION_2' 2 ZN 1 1 ZN . . . . . . . . . . 18980 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 18980 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; IQKGNFRNQRKTVKCFNCGK EGHIAKNCRAPRKKGCWKCG KEGHQMKDCTERQAN ; _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 man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6368.487 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1A1T . "Structure Of The Hiv-1 Nucleocapsid Protein Bound To The Sl3 Psi-Rna Recognition Element, Nmr, 25 Structures" . . . . . 98.18 55 100.00 100.00 2.78e-29 . . . . 18980 1 2 no PDB 1F6U . "Nmr Structure Of The Hiv-1 Nucleocapsid Protein Bound To Stem-Loop Sl2 Of The Psi-Rna Packaging Signal. Implications For Genome" . . . . . 100.00 56 98.18 100.00 1.09e-29 . . . . 18980 1 3 no PDB 1MFS . "Dynamical Behavior Of The Hiv-1 Nucleocapsid Protein; Nmr, 30 Structures" . . . . . 98.18 55 100.00 100.00 2.78e-29 . . . . 18980 1 4 no PDB 2M3Z . "Nmr Solution Structure Of Hiv-1 Nucleocapsid Protein In Complex With An Inhibitor Displaying A 2 Inhibitors:1 Nc Stoichiometry" . . . . . 100.00 55 100.00 100.00 4.03e-30 . . . . 18980 1 5 no DBJ BAC77511 . "Gag-Pol fusion protein [Human immunodeficiency virus 1]" . . . . . 100.00 1438 98.18 100.00 6.22e-29 . . . . 18980 1 6 no DBJ BAC77512 . "Gag polyprotein [Human immunodeficiency virus 1]" . . . . . 100.00 503 98.18 100.00 6.09e-30 . . . . 18980 1 7 no DBJ BAF34641 . "gag polyprotein [HIV-1 vector pNL-DT5R]" . . . . . 100.00 498 100.00 100.00 1.93e-30 . . . . 18980 1 8 no DBJ BAO09940 . "gag protein [Human immunodeficiency virus 1]" . . . . . 100.00 500 100.00 100.00 2.04e-30 . . . . 18980 1 9 no EMBL CBI61180 . "gag polyprotein [HIV-1 M:B 2003_KC005]" . . . . . 100.00 497 100.00 100.00 2.33e-30 . . . . 18980 1 10 no EMBL CBI61183 . "gag polyprotein [HIV-1 M:B 2003_KC005]" . . . . . 100.00 497 100.00 100.00 1.98e-30 . . . . 18980 1 11 no EMBL CBI61184 . "gag polyprotein [HIV-1 M:B 2003_KC005]" . . . . . 100.00 497 100.00 100.00 2.26e-30 . . . . 18980 1 12 no EMBL CBI61185 . "gag polyprotein [HIV-1 M:B 2003_KC005]" . . . . . 100.00 497 100.00 100.00 2.26e-30 . . . . 18980 1 13 no EMBL CBI61186 . "gag polyprotein [HIV-1 M:B 2003_KC005]" . . . . . 100.00 497 100.00 100.00 2.33e-30 . . . . 18980 1 14 no GB AAA44987 . "gag polyprotein [Human immunodeficiency virus 1]" . . . . . 100.00 500 100.00 100.00 2.21e-30 . . . . 18980 1 15 no GB AAB08996 . "p24/NCp7, partial [Human immunodeficiency virus 1]" . . . . . 74.55 71 97.56 100.00 2.70e-19 . . . . 18980 1 16 no GB AAB60571 . "Gag polyprotein precursor [Human immunodeficiency virus 1]" . . . . . 100.00 500 100.00 100.00 2.32e-30 . . . . 18980 1 17 no GB AAB82953 . "gag protein [Human immunodeficiency virus 1]" . . . . . 72.73 96 97.50 100.00 1.72e-19 . . . . 18980 1 18 no GB AAB82955 . "gag protein [Human immunodeficiency virus 1]" . . . . . 70.91 95 97.44 100.00 2.04e-18 . . . . 18980 1 19 no SP P12493 . "RecName: Full=Gag polyprotein; AltName: Full=Pr55Gag; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: RecName: " . . . . . 100.00 500 100.00 100.00 2.21e-30 . . . . 18980 1 20 no SP P12497 . "RecName: Full=Gag-Pol polyprotein; AltName: Full=Pr160Gag-Pol; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: " . . . . . 100.00 1435 100.00 100.00 1.82e-29 . . . . 18980 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 . ILE . 18980 1 2 . GLN . 18980 1 3 . LYS . 18980 1 4 . GLY . 18980 1 5 . ASN . 18980 1 6 . PHE . 18980 1 7 . ARG . 18980 1 8 . ASN . 18980 1 9 . GLN . 18980 1 10 . ARG . 18980 1 11 . LYS . 18980 1 12 . THR . 18980 1 13 . VAL . 18980 1 14 . LYS . 18980 1 15 . CYS . 18980 1 16 . PHE . 18980 1 17 . ASN . 18980 1 18 . CYS . 18980 1 19 . GLY . 18980 1 20 . LYS . 18980 1 21 . GLU . 18980 1 22 . GLY . 18980 1 23 . HIS . 18980 1 24 . ILE . 18980 1 25 . ALA . 18980 1 26 . LYS . 18980 1 27 . ASN . 18980 1 28 . CYS . 18980 1 29 . ARG . 18980 1 30 . ALA . 18980 1 31 . PRO . 18980 1 32 . ARG . 18980 1 33 . LYS . 18980 1 34 . LYS . 18980 1 35 . GLY . 18980 1 36 . CYS . 18980 1 37 . TRP . 18980 1 38 . LYS . 18980 1 39 . CYS . 18980 1 40 . GLY . 18980 1 41 . LYS . 18980 1 42 . GLU . 18980 1 43 . GLY . 18980 1 44 . HIS . 18980 1 45 . GLN . 18980 1 46 . MET . 18980 1 47 . LYS . 18980 1 48 . ASP . 18980 1 49 . CYS . 18980 1 50 . THR . 18980 1 51 . GLU . 18980 1 52 . ARG . 18980 1 53 . GLN . 18980 1 54 . ALA . 18980 1 55 . ASN . 18980 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 . ILE 1 1 18980 1 . GLN 2 2 18980 1 . LYS 3 3 18980 1 . GLY 4 4 18980 1 . ASN 5 5 18980 1 . PHE 6 6 18980 1 . ARG 7 7 18980 1 . ASN 8 8 18980 1 . GLN 9 9 18980 1 . ARG 10 10 18980 1 . LYS 11 11 18980 1 . THR 12 12 18980 1 . VAL 13 13 18980 1 . LYS 14 14 18980 1 . CYS 15 15 18980 1 . PHE 16 16 18980 1 . ASN 17 17 18980 1 . CYS 18 18 18980 1 . GLY 19 19 18980 1 . LYS 20 20 18980 1 . GLU 21 21 18980 1 . GLY 22 22 18980 1 . HIS 23 23 18980 1 . ILE 24 24 18980 1 . ALA 25 25 18980 1 . LYS 26 26 18980 1 . ASN 27 27 18980 1 . CYS 28 28 18980 1 . ARG 29 29 18980 1 . ALA 30 30 18980 1 . PRO 31 31 18980 1 . ARG 32 32 18980 1 . LYS 33 33 18980 1 . LYS 34 34 18980 1 . GLY 35 35 18980 1 . CYS 36 36 18980 1 . TRP 37 37 18980 1 . LYS 38 38 18980 1 . CYS 39 39 18980 1 . GLY 40 40 18980 1 . LYS 41 41 18980 1 . GLU 42 42 18980 1 . GLY 43 43 18980 1 . HIS 44 44 18980 1 . GLN 45 45 18980 1 . MET 46 46 18980 1 . LYS 47 47 18980 1 . ASP 48 48 18980 1 . CYS 49 49 18980 1 . THR 50 50 18980 1 . GLU 51 51 18980 1 . ARG 52 52 18980 1 . GLN 53 53 18980 1 . ALA 54 54 18980 1 . ASN 55 55 18980 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 18980 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 18980 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 18980 2 ZN 'Three letter code' 18980 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 18980 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 ZN ZN 18980 2 stop_ save_ save_entity_1HF _Entity.Sf_category entity _Entity.Sf_framecode entity_1HF _Entity.Entry_ID 18980 _Entity.ID 3 _Entity.BMRB_code 1HF _Entity.Name '(3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID 1HF _Entity.Nonpolymer_comp_label $chem_comp_1HF _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 418.404 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '(3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid' BMRB 18980 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '(3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid' BMRB 18980 3 1HF 'Three letter code' 18980 3 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 1HF $chem_comp_1HF 18980 3 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 1HF C 18980 3 2 1 1HF C1 18980 3 3 1 1HF C10 18980 3 4 1 1HF C11 18980 3 5 1 1HF C12 18980 3 6 1 1HF C13 18980 3 7 1 1HF C14 18980 3 8 1 1HF C15 18980 3 9 1 1HF C2 18980 3 10 1 1HF C3 18980 3 11 1 1HF C4 18980 3 12 1 1HF C5 18980 3 13 1 1HF C6 18980 3 14 1 1HF C7 18980 3 15 1 1HF C8 18980 3 16 1 1HF C9 18980 3 17 1 1HF H1 18980 3 18 1 1HF H10 18980 3 19 1 1HF H11 18980 3 20 1 1HF H12 18980 3 21 1 1HF H2 18980 3 22 1 1HF H4 18980 3 23 1 1HF H6 18980 3 24 1 1HF H7 18980 3 25 1 1HF H8 18980 3 26 1 1HF H9 18980 3 27 1 1HF N 18980 3 28 1 1HF N1 18980 3 29 1 1HF N2 18980 3 30 1 1HF N3 18980 3 31 1 1HF O 18980 3 32 1 1HF O1 18980 3 33 1 1HF O2 18980 3 34 1 1HF O3 18980 3 35 1 1HF O4 18980 3 36 1 1HF O5 18980 3 37 1 1HF S 18980 3 38 1 1HF S1 18980 3 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 18980 _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 $entity_1 . 11676 organism . HIV-1 HIV-1 . . Viruses . Lentivirus HIV-1 . . . . . . . . . . . . . . . . . . . . . 18980 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 18980 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-11a . . . . . . 18980 1 2 3 $entity_1HF . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18980 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 18980 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _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 . _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 18980 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 18980 ZN [Zn++] SMILES CACTVS 3.341 18980 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 18980 ZN [Zn+2] SMILES ACDLabs 10.04 18980 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 18980 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18980 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 18980 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18980 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 ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 18980 ZN stop_ save_ save_chem_comp_1HF _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1HF _Chem_comp.Entry_ID 18980 _Chem_comp.ID 1HF _Chem_comp.Provenance PDB _Chem_comp.Name '(3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 1HF _Chem_comp.PDB_code 1HF _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-02-07 _Chem_comp.Modified_date 2013-02-07 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 1HF _Chem_comp.Number_atoms_all 38 _Chem_comp.Number_atoms_nh 28 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C16H10N4O6S2/c21-14-12(6-8-2-1-5-26-8)27-16(18-14)20-19-13-10-7-9(28(23,24)25)3-4-11(10)17-15(13)22/h1-7H,(H,17,19,22)(H,18,20,21)(H,23,24,25)/b12-6- _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C16 H10 N4 O6 S2' _Chem_comp.Formula_weight 418.404 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2M3Z _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1cc(oc1)/C=C\2/C(=O)N/C(=N/N=C/3\c4cc(ccc4NC3=O)S(=O)(=O)O)/S2 SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 18980 1HF c1cc(oc1)C=C2C(=O)NC(=NN=C3c4cc(ccc4NC3=O)S(=O)(=O)O)S2 SMILES 'OpenEye OEToolkits' 1.7.6 18980 1HF DBUSJFAIUHYMER-SDQBBNPISA-N InChIKey InChI 1.03 18980 1HF InChI=1S/C16H10N4O6S2/c21-14-12(6-8-2-1-5-26-8)27-16(18-14)20-19-13-10-7-9(28(23,24)25)3-4-11(10)17-15(13)22/h1-7H,(H,17,19,22)(H,18,20,21)(H,23,24,25)/b12-6- InChI InChI 1.03 18980 1HF O[S](=O)(=O)c1ccc2NC(=O)C(=N/N=C\3NC(=O)C(/S\3)=C/c4occc4)/c2c1 SMILES_CANONICAL CACTVS 3.370 18980 1HF O[S](=O)(=O)c1ccc2NC(=O)C(=NN=C3NC(=O)C(S3)=Cc4occc4)c2c1 SMILES CACTVS 3.370 18980 1HF O=S(=O)(O)c4ccc3c(C(=N\N=C1/S/C(C(=O)N1)=C\c2occc2)/C(=O)N3)c4 SMILES ACDLabs 12.01 18980 1HF 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 '(3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 18980 1HF '(3E)-3-[(Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]hydrazinylidene]-2-oxidanylidene-1H-indole-5-sulfonic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 18980 1HF 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 C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . -12.572 . 2.982 . 34.996 . 3.722 1.397 0.014 1 . 18980 1HF C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . -12.220 . 1.970 . 35.859 . 5.076 1.579 0.014 2 . 18980 1HF C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . -12.282 . -1.279 . 34.646 . 6.651 -1.616 -0.046 3 . 18980 1HF C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -13.991 . 4.375 . 29.653 . -1.084 -1.976 -0.001 4 . 18980 1HF C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -14.302 . 6.945 . 29.712 . -2.903 -0.068 0.031 5 . 18980 1HF C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . -14.546 . 8.048 . 28.886 . -4.261 0.176 0.041 6 . 18980 1HF N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -13.724 . 4.930 . 31.983 . 0.105 -0.048 0.016 7 . 18980 1HF C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -14.581 . 7.905 . 27.489 . -5.156 -0.881 0.033 8 . 18980 1HF C C C C . C . . N 0 . . . 1 yes no . . . . -14.246 . 5.562 . 27.748 . -3.341 -2.452 0.005 9 . 18980 1HF C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . -14.392 . 6.648 . 26.906 . -4.706 -2.185 0.016 10 . 18980 1HF C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -14.169 . 5.698 . 29.110 . -2.437 -1.380 0.013 11 . 18980 1HF N N N N . N . . N 0 . . . 1 no no . . . . -13.866 . 3.952 . 30.870 . 0.077 -1.338 0.001 12 . 18980 1HF C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -13.298 . 4.371 . 33.057 . 1.272 0.593 0.018 13 . 18980 1HF C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -14.030 . 3.422 . 28.511 . -1.305 -3.426 -0.010 14 . 18980 1HF O O O O . O . . N 0 . . . 1 no no . . . . -13.997 . 2.202 . 28.479 . -0.438 -4.282 -0.018 15 . 18980 1HF N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . -14.165 . 4.195 . 27.423 . -2.631 -3.646 -0.009 16 . 18980 1HF S S S S . S . . N 0 . . . 1 no no . . . . -12.853 . 2.697 . 33.308 . 2.830 -0.135 0.001 17 . 18980 1HF C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . -12.106 . 0.654 . 35.583 . 5.939 0.461 -0.005 18 . 18980 1HF C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . -12.792 . 4.380 . 35.338 . 2.679 2.422 0.032 19 . 18980 1HF O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -12.725 . 4.917 . 36.426 . 2.923 3.616 0.049 20 . 18980 1HF N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -13.160 . 5.030 . 34.247 . 1.446 1.939 0.027 21 . 18980 1HF O2 O2 O2 O2 . O . . N 0 . . . 1 yes no . . . . -12.357 . 0.064 . 34.370 . 5.562 -0.835 -0.032 22 . 18980 1HF C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . -11.949 . -1.534 . 35.950 . 7.755 -0.835 -0.028 23 . 18980 1HF C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . -11.836 . -0.253 . 36.572 . 7.320 0.498 -0.007 24 . 18980 1HF S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . -14.875 . 9.619 . 29.670 . -4.856 1.834 0.064 25 . 18980 1HF O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -15.237 . 10.556 . 28.595 . -3.813 2.627 0.612 26 . 18980 1HF O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -15.963 . 9.286 . 30.605 . -5.016 2.275 -1.384 27 . 18980 1HF O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . -13.612 . 9.934 . 30.357 . -6.166 1.782 0.614 28 . 18980 1HF H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . -12.010 . 2.263 . 36.877 . 5.487 2.578 0.028 29 . 18980 1HF H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . -12.466 . -2.051 . 33.914 . 6.647 -2.696 -0.064 30 . 18980 1HF H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -14.220 . 7.058 . 30.783 . -2.204 0.755 0.037 31 . 18980 1HF H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -14.754 . 8.768 . 26.863 . -6.218 -0.682 0.041 32 . 18980 1HF H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -14.361 . 6.530 . 25.833 . -5.414 -3.000 0.011 33 . 18980 1HF H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -14.204 . 3.841 . 26.489 . -3.040 -4.525 -0.017 34 . 18980 1HF H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -13.339 . 6.013 . 34.293 . 0.682 2.536 0.037 35 . 18980 1HF H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . -11.803 . -2.500 . 36.411 . 8.780 -1.175 -0.030 36 . 18980 1HF H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . -11.590 . -0.045 . 37.603 . 7.943 1.380 0.010 37 . 18980 1HF H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -15.641 . 9.337 . 31.497 . -5.341 3.180 -1.486 38 . 18980 1HF stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 C2 yes N 1 . 18980 1HF 2 . SING C1 C yes N 2 . 18980 1HF 3 . SING N2 C no N 3 . 18980 1HF 4 . SING N2 C8 no N 4 . 18980 1HF 5 . SING C2 C3 yes N 5 . 18980 1HF 6 . DOUB C C5 yes N 6 . 18980 1HF 7 . DOUB O C8 no N 7 . 18980 1HF 8 . SING C8 C6 no N 8 . 18980 1HF 9 . DOUB O3 S1 no N 9 . 18980 1HF 10 . SING C3 S1 no N 10 . 18980 1HF 11 . DOUB C3 C4 yes N 11 . 18980 1HF 12 . SING C5 C6 no N 12 . 18980 1HF 13 . SING C5 C4 yes N 13 . 18980 1HF 14 . DOUB C6 N no E 14 . 18980 1HF 15 . DOUB S1 O5 no N 15 . 18980 1HF 16 . SING S1 O4 no N 16 . 18980 1HF 17 . SING N N1 no N 17 . 18980 1HF 18 . DOUB N1 C7 no Z 18 . 18980 1HF 19 . SING C7 S no N 19 . 18980 1HF 20 . SING C7 N3 no N 20 . 18980 1HF 21 . SING S C9 no N 21 . 18980 1HF 22 . SING N3 C12 no N 22 . 18980 1HF 23 . SING O2 C13 yes N 23 . 18980 1HF 24 . SING O2 C11 yes N 24 . 18980 1HF 25 . DOUB C13 C14 yes N 25 . 18980 1HF 26 . SING C9 C12 no N 26 . 18980 1HF 27 . DOUB C9 C10 no Z 27 . 18980 1HF 28 . DOUB C12 O1 no N 28 . 18980 1HF 29 . SING C11 C10 no N 29 . 18980 1HF 30 . DOUB C11 C15 yes N 30 . 18980 1HF 31 . SING C14 C15 yes N 31 . 18980 1HF 32 . SING C10 H9 no N 32 . 18980 1HF 33 . SING C13 H12 no N 33 . 18980 1HF 34 . SING C4 H4 no N 34 . 18980 1HF 35 . SING C2 H6 no N 35 . 18980 1HF 36 . SING C1 H7 no N 36 . 18980 1HF 37 . SING N2 H1 no N 37 . 18980 1HF 38 . SING N3 H8 no N 38 . 18980 1HF 39 . SING C14 H11 no N 39 . 18980 1HF 40 . SING C15 H10 no N 40 . 18980 1HF 41 . SING O4 H2 no N 41 . 18980 1HF stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18980 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '25 mM sodium phosphate (pH 6.5) in 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 'NC inhibitor 3' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 250 . . uM 50 . . . 18980 1 2 3,6-BIS{3-[(2R)-(2-ETHYLPIPERIDINO)]PROPIONAMIDO}ACRIDINE 'natural abundance' . . 3 $entity_1HF . . 500 . . uM 10 . . . 18980 1 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM 10 . . . 18980 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18980 _Sample_condition_list.ID 1 _Sample_condition_list.Details '25 mM sodium phosphate (pH 6.5) in 90% H2O/10% D2O' 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 'ionic strength' 0.025 . M 18980 1 pH 6.5 . pH 18980 1 pressure 1 . atm 18980 1 temperature 273 . K 18980 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 18980 _Software.ID 1 _Software.Name AMBER _Software.Version 8.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 18980 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18980 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR600 _NMR_spectrometer.Entry_ID 18980 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18980 _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 NMR600 Bruker Avance . 600 . . . 18980 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 18980 _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 '3D HNCA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR600 . . . . . . . . . . . . . . . . 18980 1 2 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR600 . . . . . . . . . . . . . . . . 18980 1 3 '2D DQF-COSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR600 . . . . . . . . . . . . . . . . 18980 1 4 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR600 . . . . . . . . . . . . . . . . 18980 1 5 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR600 . . . . . . . . . . . . . . . . 18980 1 6 '3D CBCA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR600 . . . . . . . . . . . . . . . . 18980 1 7 '3D HCCH-TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR600 . . . . . . . . . . . . . . . . 18980 1 8 '3D 1H-15N NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR600 . . . . . . . . . . . . . . . . 18980 1 9 '3D 1H-13C NOESY aliphatic' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR600 . . . . . . . . . . . . . . . . 18980 1 10 '3D HBHA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR600 . . . . . . . . . . . . . . . . 18980 1 11 '2D 1H-13C HSQC aliphatic' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR600 . . . . . . . . . . . . . . . . 18980 1 12 '3D HN(CO)CA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR600 . . . . . . . . . . . . . . . . 18980 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18980 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _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 $NMR600 _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 1 _NMR_spec_expt.Software_label $AMBER _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_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18980 _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 0.00 na indirect 0.251449530 . . . . . . . . . 18980 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18980 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18980 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18980 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 2 '3D HNCACB' . . . 18980 1 3 '2D DQF-COSY' . . . 18980 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 ILE HA H 1 4.126 0.02 . 1 . . . A 1 ILE HA . 18980 1 2 . 1 1 1 1 ILE HB H 1 1.769 0.02 . 1 . . . A 1 ILE HB . 18980 1 3 . 1 1 1 1 ILE HG12 H 1 1.151 0.02 . 2 . . . A 1 ILE HG12 . 18980 1 4 . 1 1 1 1 ILE HG13 H 1 1.431 0.02 . 2 . . . A 1 ILE HG13 . 18980 1 5 . 1 1 1 1 ILE HG21 H 1 0.857 0.02 . 1 . . . A 1 ILE HG21 . 18980 1 6 . 1 1 1 1 ILE HG22 H 1 0.857 0.02 . 1 . . . A 1 ILE HG22 . 18980 1 7 . 1 1 1 1 ILE HG23 H 1 0.857 0.02 . 1 . . . A 1 ILE HG23 . 18980 1 8 . 1 1 1 1 ILE HD11 H 1 0.813 0.02 . 1 . . . A 1 ILE HD11 . 18980 1 9 . 1 1 1 1 ILE HD12 H 1 0.813 0.02 . 1 . . . A 1 ILE HD12 . 18980 1 10 . 1 1 1 1 ILE HD13 H 1 0.813 0.02 . 1 . . . A 1 ILE HD13 . 18980 1 11 . 1 1 1 1 ILE CA C 13 58.309 0.3 . 1 . . . A 1 ILE CA . 18980 1 12 . 1 1 1 1 ILE CB C 13 35.811 0.3 . 1 . . . A 1 ILE CB . 18980 1 13 . 1 1 1 1 ILE CG1 C 13 24.492 0.3 . 1 . . . A 1 ILE CG1 . 18980 1 14 . 1 1 1 1 ILE CG2 C 13 14.397 0.3 . 1 . . . A 1 ILE CG2 . 18980 1 15 . 1 1 2 2 GLN H H 1 8.503 0.02 . 1 . . . A 2 GLN H . 18980 1 16 . 1 1 2 2 GLN HA H 1 4.309 0.02 . 1 . . . A 2 GLN HA . 18980 1 17 . 1 1 2 2 GLN HB2 H 1 1.921 0.02 . 2 . . . A 2 GLN HB2 . 18980 1 18 . 1 1 2 2 GLN HB3 H 1 1.921 0.02 . 2 . . . A 2 GLN HB3 . 18980 1 19 . 1 1 2 2 GLN HG2 H 1 2.293 0.02 . 2 . . . A 2 GLN HG2 . 18980 1 20 . 1 1 2 2 GLN HG3 H 1 2.293 0.02 . 2 . . . A 2 GLN HG3 . 18980 1 21 . 1 1 2 2 GLN CA C 13 52.755 0.3 . 1 . . . A 2 GLN CA . 18980 1 22 . 1 1 2 2 GLN CB C 13 26.728 0.3 . 1 . . . A 2 GLN CB . 18980 1 23 . 1 1 2 2 GLN N N 15 125.073 0.3 . 1 . . . A 2 GLN N . 18980 1 24 . 1 1 3 3 LYS H H 1 8.414 0.02 . 1 . . . A 3 LYS H . 18980 1 25 . 1 1 3 3 LYS HA H 1 4.271 0.02 . 1 . . . A 3 LYS HA . 18980 1 26 . 1 1 3 3 LYS HB2 H 1 1.798 0.02 . 2 . . . A 3 LYS HB2 . 18980 1 27 . 1 1 3 3 LYS HB3 H 1 1.798 0.02 . 2 . . . A 3 LYS HB3 . 18980 1 28 . 1 1 3 3 LYS HG2 H 1 1.399 0.02 . 2 . . . A 3 LYS HG2 . 18980 1 29 . 1 1 3 3 LYS HG3 H 1 1.399 0.02 . 2 . . . A 3 LYS HG3 . 18980 1 30 . 1 1 3 3 LYS HD2 H 1 1.698 0.02 . 2 . . . A 3 LYS HD2 . 18980 1 31 . 1 1 3 3 LYS HD3 H 1 1.698 0.02 . 2 . . . A 3 LYS HD3 . 18980 1 32 . 1 1 3 3 LYS HE2 H 1 2.927 0.02 . 2 . . . A 3 LYS HE2 . 18980 1 33 . 1 1 3 3 LYS HE3 H 1 2.927 0.02 . 2 . . . A 3 LYS HE3 . 18980 1 34 . 1 1 3 3 LYS CA C 13 53.658 0.3 . 1 . . . A 3 LYS CA . 18980 1 35 . 1 1 3 3 LYS CB C 13 30.442 0.3 . 1 . . . A 3 LYS CB . 18980 1 36 . 1 1 3 3 LYS CG C 13 21.962 0.3 . 1 . . . A 3 LYS CG . 18980 1 37 . 1 1 3 3 LYS N N 15 123.202 0.3 . 1 . . . A 3 LYS N . 18980 1 38 . 1 1 4 4 GLY H H 1 8.394 0.02 . 1 . . . A 4 GLY H . 18980 1 39 . 1 1 4 4 GLY HA2 H 1 3.855 0.02 . 1 . . . A 4 GLY HA2 . 18980 1 40 . 1 1 4 4 GLY HA3 H 1 3.855 0.02 . 1 . . . A 4 GLY HA3 . 18980 1 41 . 1 1 4 4 GLY CA C 13 42.455 0.3 . 1 . . . A 4 GLY CA . 18980 1 42 . 1 1 4 4 GLY N N 15 109.574 0.3 . 1 . . . A 4 GLY N . 18980 1 43 . 1 1 5 5 ASN H H 1 8.240 0.02 . 1 . . . A 5 ASN H . 18980 1 44 . 1 1 5 5 ASN HA H 1 4.625 0.02 . 1 . . . A 5 ASN HA . 18980 1 45 . 1 1 5 5 ASN HB2 H 1 2.705 0.02 . 2 . . . A 5 ASN HB2 . 18980 1 46 . 1 1 5 5 ASN HB3 H 1 2.615 0.02 . 2 . . . A 5 ASN HB3 . 18980 1 47 . 1 1 5 5 ASN HD21 H 1 6.763 0.02 . 2 . . . A 5 ASN HD21 . 18980 1 48 . 1 1 5 5 ASN HD22 H 1 7.458 0.02 . 2 . . . A 5 ASN HD22 . 18980 1 49 . 1 1 5 5 ASN CA C 13 50.146 0.3 . 1 . . . A 5 ASN CA . 18980 1 50 . 1 1 5 5 ASN CB C 13 36.059 0.3 . 1 . . . A 5 ASN CB . 18980 1 51 . 1 1 5 5 ASN N N 15 118.311 0.3 . 1 . . . A 5 ASN N . 18980 1 52 . 1 1 5 5 ASN ND2 N 15 112.514 0.3 . 1 . . . A 5 ASN ND2 . 18980 1 53 . 1 1 6 6 PHE H H 1 8.164 0.02 . 1 . . . A 6 PHE H . 18980 1 54 . 1 1 6 6 PHE HA H 1 4.541 0.02 . 1 . . . A 6 PHE HA . 18980 1 55 . 1 1 6 6 PHE HB2 H 1 3.111 0.02 . 2 . . . A 6 PHE HB2 . 18980 1 56 . 1 1 6 6 PHE HB3 H 1 2.979 0.02 . 2 . . . A 6 PHE HB3 . 18980 1 57 . 1 1 6 6 PHE HD1 H 1 7.177 0.02 . 3 . . . A 6 PHE HD1 . 18980 1 58 . 1 1 6 6 PHE HD2 H 1 7.177 0.02 . 3 . . . A 6 PHE HD2 . 18980 1 59 . 1 1 6 6 PHE HE1 H 1 7.284 0.02 . 3 . . . A 6 PHE HE1 . 18980 1 60 . 1 1 6 6 PHE HE2 H 1 7.284 0.02 . 3 . . . A 6 PHE HE2 . 18980 1 61 . 1 1 6 6 PHE HZ H 1 7.243 0.02 . 1 . . . A 6 PHE HZ . 18980 1 62 . 1 1 6 6 PHE CA C 13 55.112 0.3 . 1 . . . A 6 PHE CA . 18980 1 63 . 1 1 6 6 PHE CB C 13 36.457 0.3 . 1 . . . A 6 PHE CB . 18980 1 64 . 1 1 6 6 PHE N N 15 120.460 0.3 . 1 . . . A 6 PHE N . 18980 1 65 . 1 1 7 7 ARG H H 1 8.184 0.02 . 1 . . . A 7 ARG H . 18980 1 66 . 1 1 7 7 ARG HA H 1 4.193 0.02 . 1 . . . A 7 ARG HA . 18980 1 67 . 1 1 7 7 ARG HB2 H 1 1.688 0.02 . 2 . . . A 7 ARG HB2 . 18980 1 68 . 1 1 7 7 ARG HB3 H 1 1.688 0.02 . 2 . . . A 7 ARG HB3 . 18980 1 69 . 1 1 7 7 ARG HG2 H 1 1.552 0.02 . 2 . . . A 7 ARG HG2 . 18980 1 70 . 1 1 7 7 ARG HG3 H 1 1.552 0.02 . 2 . . . A 7 ARG HG3 . 18980 1 71 . 1 1 7 7 ARG HD2 H 1 3.114 0.02 . 2 . . . A 7 ARG HD2 . 18980 1 72 . 1 1 7 7 ARG HD3 H 1 3.114 0.02 . 2 . . . A 7 ARG HD3 . 18980 1 73 . 1 1 7 7 ARG CA C 13 53.586 0.3 . 1 . . . A 7 ARG CA . 18980 1 74 . 1 1 7 7 ARG CB C 13 27.788 0.3 . 1 . . . A 7 ARG CB . 18980 1 75 . 1 1 7 7 ARG CG C 13 24.293 0.3 . 1 . . . A 7 ARG CG . 18980 1 76 . 1 1 7 7 ARG CD C 13 42.345 0.3 . 1 . . . A 7 ARG CD . 18980 1 77 . 1 1 7 7 ARG N N 15 121.606 0.3 . 1 . . . A 7 ARG N . 18980 1 78 . 1 1 8 8 ASN H H 1 8.294 0.02 . 1 . . . A 8 ASN H . 18980 1 79 . 1 1 8 8 ASN HA H 1 4.570 0.02 . 1 . . . A 8 ASN HA . 18980 1 80 . 1 1 8 8 ASN HB2 H 1 2.776 0.02 . 2 . . . A 8 ASN HB2 . 18980 1 81 . 1 1 8 8 ASN HB3 H 1 2.682 0.02 . 2 . . . A 8 ASN HB3 . 18980 1 82 . 1 1 8 8 ASN HD21 H 1 6.881 0.02 . 2 . . . A 8 ASN HD21 . 18980 1 83 . 1 1 8 8 ASN HD22 H 1 7.587 0.02 . 2 . . . A 8 ASN HD22 . 18980 1 84 . 1 1 8 8 ASN CA C 13 50.518 0.3 . 1 . . . A 8 ASN CA . 18980 1 85 . 1 1 8 8 ASN CB C 13 35.894 0.3 . 1 . . . A 8 ASN CB . 18980 1 86 . 1 1 8 8 ASN N N 15 118.773 0.3 . 1 . . . A 8 ASN N . 18980 1 87 . 1 1 8 8 ASN ND2 N 15 112.443 0.3 . 1 . . . A 8 ASN ND2 . 18980 1 88 . 1 1 9 9 GLN H H 1 8.218 0.02 . 1 . . . A 9 GLN H . 18980 1 89 . 1 1 9 9 GLN HA H 1 4.245 0.02 . 1 . . . A 9 GLN HA . 18980 1 90 . 1 1 9 9 GLN HB2 H 1 2.044 0.02 . 2 . . . A 9 GLN HB2 . 18980 1 91 . 1 1 9 9 GLN HB3 H 1 1.918 0.02 . 2 . . . A 9 GLN HB3 . 18980 1 92 . 1 1 9 9 GLN HG2 H 1 2.290 0.02 . 2 . . . A 9 GLN HG2 . 18980 1 93 . 1 1 9 9 GLN HG3 H 1 2.290 0.02 . 2 . . . A 9 GLN HG3 . 18980 1 94 . 1 1 9 9 GLN HE21 H 1 6.804 0.02 . 2 . . . A 9 GLN HE21 . 18980 1 95 . 1 1 9 9 GLN HE22 H 1 7.455 0.02 . 2 . . . A 9 GLN HE22 . 18980 1 96 . 1 1 9 9 GLN CA C 13 53.202 0.3 . 1 . . . A 9 GLN CA . 18980 1 97 . 1 1 9 9 GLN CB C 13 26.688 0.3 . 1 . . . A 9 GLN CB . 18980 1 98 . 1 1 9 9 GLN CG C 13 31.267 0.3 . 1 . . . A 9 GLN CG . 18980 1 99 . 1 1 9 9 GLN N N 15 120.522 0.3 . 1 . . . A 9 GLN N . 18980 1 100 . 1 1 9 9 GLN NE2 N 15 112.060 0.3 . 1 . . . A 9 GLN NE2 . 18980 1 101 . 1 1 10 10 ARG H H 1 8.273 0.02 . 1 . . . A 10 ARG H . 18980 1 102 . 1 1 10 10 ARG HA H 1 4.244 0.02 . 1 . . . A 10 ARG HA . 18980 1 103 . 1 1 10 10 ARG HB2 H 1 1.764 0.02 . 2 . . . A 10 ARG HB2 . 18980 1 104 . 1 1 10 10 ARG HB3 H 1 1.677 0.02 . 2 . . . A 10 ARG HB3 . 18980 1 105 . 1 1 10 10 ARG HG2 H 1 1.546 0.02 . 2 . . . A 10 ARG HG2 . 18980 1 106 . 1 1 10 10 ARG HG3 H 1 1.546 0.02 . 2 . . . A 10 ARG HG3 . 18980 1 107 . 1 1 10 10 ARG HD2 H 1 3.131 0.02 . 2 . . . A 10 ARG HD2 . 18980 1 108 . 1 1 10 10 ARG HD3 H 1 3.131 0.02 . 2 . . . A 10 ARG HD3 . 18980 1 109 . 1 1 10 10 ARG CA C 13 53.208 0.3 . 1 . . . A 10 ARG CA . 18980 1 110 . 1 1 10 10 ARG CB C 13 27.939 0.3 . 1 . . . A 10 ARG CB . 18980 1 111 . 1 1 10 10 ARG CG C 13 24.349 0.3 . 1 . . . A 10 ARG CG . 18980 1 112 . 1 1 10 10 ARG CD C 13 40.408 0.3 . 1 . . . A 10 ARG CD . 18980 1 113 . 1 1 10 10 ARG N N 15 121.826 0.3 . 1 . . . A 10 ARG N . 18980 1 114 . 1 1 11 11 LYS H H 1 8.299 0.02 . 1 . . . A 11 LYS H . 18980 1 115 . 1 1 11 11 LYS HA H 1 4.263 0.02 . 1 . . . A 11 LYS HA . 18980 1 116 . 1 1 11 11 LYS HB2 H 1 1.730 0.02 . 2 . . . A 11 LYS HB2 . 18980 1 117 . 1 1 11 11 LYS HB3 H 1 1.730 0.02 . 2 . . . A 11 LYS HB3 . 18980 1 118 . 1 1 11 11 LYS HG2 H 1 1.345 0.02 . 2 . . . A 11 LYS HG2 . 18980 1 119 . 1 1 11 11 LYS HG3 H 1 1.345 0.02 . 2 . . . A 11 LYS HG3 . 18980 1 120 . 1 1 11 11 LYS HD2 H 1 1.585 0.02 . 2 . . . A 11 LYS HD2 . 18980 1 121 . 1 1 11 11 LYS HD3 H 1 1.585 0.02 . 2 . . . A 11 LYS HD3 . 18980 1 122 . 1 1 11 11 LYS HE2 H 1 2.915 0.02 . 2 . . . A 11 LYS HE2 . 18980 1 123 . 1 1 11 11 LYS HE3 H 1 2.915 0.02 . 2 . . . A 11 LYS HE3 . 18980 1 124 . 1 1 11 11 LYS CA C 13 53.578 0.3 . 1 . . . A 11 LYS CA . 18980 1 125 . 1 1 11 11 LYS CB C 13 30.323 0.3 . 1 . . . A 11 LYS CB . 18980 1 126 . 1 1 11 11 LYS CG C 13 21.890 0.3 . 1 . . . A 11 LYS CG . 18980 1 127 . 1 1 11 11 LYS CE C 13 39.242 0.3 . 1 . . . A 11 LYS CE . 18980 1 128 . 1 1 11 11 LYS N N 15 122.737 0.3 . 1 . . . A 11 LYS N . 18980 1 129 . 1 1 12 12 THR H H 1 8.088 0.02 . 1 . . . A 12 THR H . 18980 1 130 . 1 1 12 12 THR HA H 1 4.254 0.02 . 1 . . . A 12 THR HA . 18980 1 131 . 1 1 12 12 THR HB H 1 3.990 0.02 . 1 . . . A 12 THR HB . 18980 1 132 . 1 1 12 12 THR HG21 H 1 1.064 0.02 . 1 . . . A 12 THR HG21 . 18980 1 133 . 1 1 12 12 THR HG22 H 1 1.064 0.02 . 1 . . . A 12 THR HG22 . 18980 1 134 . 1 1 12 12 THR HG23 H 1 1.064 0.02 . 1 . . . A 12 THR HG23 . 18980 1 135 . 1 1 12 12 THR CA C 13 58.726 0.3 . 1 . . . A 12 THR CA . 18980 1 136 . 1 1 12 12 THR CB C 13 66.915 0.3 . 1 . . . A 12 THR CB . 18980 1 137 . 1 1 12 12 THR CG2 C 13 18.619 0.3 . 1 . . . A 12 THR CG2 . 18980 1 138 . 1 1 12 12 THR N N 15 116.442 0.3 . 1 . . . A 12 THR N . 18980 1 139 . 1 1 13 13 VAL H H 1 8.209 0.02 . 1 . . . A 13 VAL H . 18980 1 140 . 1 1 13 13 VAL HA H 1 4.021 0.02 . 1 . . . A 13 VAL HA . 18980 1 141 . 1 1 13 13 VAL HB H 1 1.558 0.02 . 1 . . . A 13 VAL HB . 18980 1 142 . 1 1 13 13 VAL HG11 H 1 0.349 0.02 . 1 . . . A 13 VAL HG11 . 18980 1 143 . 1 1 13 13 VAL HG12 H 1 0.349 0.02 . 1 . . . A 13 VAL HG12 . 18980 1 144 . 1 1 13 13 VAL HG13 H 1 0.349 0.02 . 1 . . . A 13 VAL HG13 . 18980 1 145 . 1 1 13 13 VAL HG21 H 1 0.297 0.02 . 1 . . . A 13 VAL HG21 . 18980 1 146 . 1 1 13 13 VAL HG22 H 1 0.297 0.02 . 1 . . . A 13 VAL HG22 . 18980 1 147 . 1 1 13 13 VAL HG23 H 1 0.297 0.02 . 1 . . . A 13 VAL HG23 . 18980 1 148 . 1 1 13 13 VAL CA C 13 58.497 0.3 . 1 . . . A 13 VAL CA . 18980 1 149 . 1 1 13 13 VAL CB C 13 30.485 0.3 . 1 . . . A 13 VAL CB . 18980 1 150 . 1 1 13 13 VAL CG1 C 13 16.693 0.3 . 1 . . . A 13 VAL CG1 . 18980 1 151 . 1 1 13 13 VAL CG2 C 13 17.711 0.3 . 1 . . . A 13 VAL CG2 . 18980 1 152 . 1 1 13 13 VAL N N 15 122.626 0.3 . 1 . . . A 13 VAL N . 18980 1 153 . 1 1 14 14 LYS H H 1 8.012 0.02 . 1 . . . A 14 LYS H . 18980 1 154 . 1 1 14 14 LYS HA H 1 4.412 0.02 . 1 . . . A 14 LYS HA . 18980 1 155 . 1 1 14 14 LYS HB2 H 1 1.482 0.02 . 1 . . . A 14 LYS HB2 . 18980 1 156 . 1 1 14 14 LYS HB3 H 1 1.411 0.02 . 1 . . . A 14 LYS HB3 . 18980 1 157 . 1 1 14 14 LYS HG2 H 1 1.143 0.02 . 1 . . . A 14 LYS HG2 . 18980 1 158 . 1 1 14 14 LYS HG3 H 1 1.014 0.02 . 1 . . . A 14 LYS HG3 . 18980 1 159 . 1 1 14 14 LYS HD2 H 1 1.594 0.02 . 2 . . . A 14 LYS HD2 . 18980 1 160 . 1 1 14 14 LYS HD3 H 1 1.594 0.02 . 2 . . . A 14 LYS HD3 . 18980 1 161 . 1 1 14 14 LYS HE2 H 1 2.905 0.02 . 2 . . . A 14 LYS HE2 . 18980 1 162 . 1 1 14 14 LYS HE3 H 1 2.905 0.02 . 2 . . . A 14 LYS HE3 . 18980 1 163 . 1 1 14 14 LYS CA C 13 51.599 0.3 . 1 . . . A 14 LYS CA . 18980 1 164 . 1 1 14 14 LYS CB C 13 31.540 0.3 . 1 . . . A 14 LYS CB . 18980 1 165 . 1 1 14 14 LYS CG C 13 22.320 0.3 . 1 . . . A 14 LYS CG . 18980 1 166 . 1 1 14 14 LYS CD C 13 26.433 0.3 . 1 . . . A 14 LYS CD . 18980 1 167 . 1 1 14 14 LYS N N 15 123.504 0.3 . 1 . . . A 14 LYS N . 18980 1 168 . 1 1 15 15 CYS H H 1 8.256 0.02 . 1 . . . A 15 CYS H . 18980 1 169 . 1 1 15 15 CYS HA H 1 4.215 0.02 . 1 . . . A 15 CYS HA . 18980 1 170 . 1 1 15 15 CYS HB2 H 1 2.672 0.02 . 1 . . . A 15 CYS HB2 . 18980 1 171 . 1 1 15 15 CYS HB3 H 1 1.761 0.02 . 1 . . . A 15 CYS HB3 . 18980 1 172 . 1 1 15 15 CYS CA C 13 56.967 0.3 . 1 . . . A 15 CYS CA . 18980 1 173 . 1 1 15 15 CYS CB C 13 27.829 0.3 . 1 . . . A 15 CYS CB . 18980 1 174 . 1 1 15 15 CYS N N 15 129.731 0.3 . 1 . . . A 15 CYS N . 18980 1 175 . 1 1 16 16 PHE H H 1 9.299 0.02 . 1 . . . A 16 PHE H . 18980 1 176 . 1 1 16 16 PHE HA H 1 4.615 0.02 . 1 . . . A 16 PHE HA . 18980 1 177 . 1 1 16 16 PHE HB2 H 1 3.513 0.02 . 1 . . . A 16 PHE HB2 . 18980 1 178 . 1 1 16 16 PHE HB3 H 1 2.589 0.02 . 1 . . . A 16 PHE HB3 . 18980 1 179 . 1 1 16 16 PHE HD1 H 1 6.652 0.02 . 3 . . . A 16 PHE HD1 . 18980 1 180 . 1 1 16 16 PHE HD2 H 1 6.652 0.02 . 3 . . . A 16 PHE HD2 . 18980 1 181 . 1 1 16 16 PHE HE1 H 1 7.155 0.02 . 3 . . . A 16 PHE HE1 . 18980 1 182 . 1 1 16 16 PHE HE2 H 1 7.155 0.02 . 3 . . . A 16 PHE HE2 . 18980 1 183 . 1 1 16 16 PHE HZ H 1 6.929 0.02 . 1 . . . A 16 PHE HZ . 18980 1 184 . 1 1 16 16 PHE CA C 13 56.137 0.3 . 1 . . . A 16 PHE CA . 18980 1 185 . 1 1 16 16 PHE CB C 13 37.103 0.3 . 1 . . . A 16 PHE CB . 18980 1 186 . 1 1 16 16 PHE N N 15 128.836 0.3 . 1 . . . A 16 PHE N . 18980 1 187 . 1 1 17 17 ASN H H 1 9.156 0.02 . 1 . . . A 17 ASN H . 18980 1 188 . 1 1 17 17 ASN HA H 1 3.816 0.02 . 1 . . . A 17 ASN HA . 18980 1 189 . 1 1 17 17 ASN HB2 H 1 2.420 0.02 . 1 . . . A 17 ASN HB2 . 18980 1 190 . 1 1 17 17 ASN HB3 H 1 0.799 0.02 . 1 . . . A 17 ASN HB3 . 18980 1 191 . 1 1 17 17 ASN HD21 H 1 7.984 0.02 . 1 . . . A 17 ASN HD21 . 18980 1 192 . 1 1 17 17 ASN HD22 H 1 6.372 0.02 . 1 . . . A 17 ASN HD22 . 18980 1 193 . 1 1 17 17 ASN CA C 13 53.075 0.3 . 1 . . . A 17 ASN CA . 18980 1 194 . 1 1 17 17 ASN CB C 13 36.212 0.3 . 1 . . . A 17 ASN CB . 18980 1 195 . 1 1 17 17 ASN N N 15 118.280 0.3 . 1 . . . A 17 ASN N . 18980 1 196 . 1 1 17 17 ASN ND2 N 15 115.237 0.3 . 1 . . . A 17 ASN ND2 . 18980 1 197 . 1 1 18 18 CYS H H 1 8.489 0.02 . 1 . . . A 18 CYS H . 18980 1 198 . 1 1 18 18 CYS HA H 1 4.696 0.02 . 1 . . . A 18 CYS HA . 18980 1 199 . 1 1 18 18 CYS HB2 H 1 3.168 0.02 . 1 . . . A 18 CYS HB2 . 18980 1 200 . 1 1 18 18 CYS HB3 H 1 2.341 0.02 . 1 . . . A 18 CYS HB3 . 18980 1 201 . 1 1 18 18 CYS CA C 13 56.126 0.3 . 1 . . . A 18 CYS CA . 18980 1 202 . 1 1 18 18 CYS CB C 13 29.066 0.3 . 1 . . . A 18 CYS CB . 18980 1 203 . 1 1 18 18 CYS N N 15 116.876 0.3 . 1 . . . A 18 CYS N . 18980 1 204 . 1 1 19 19 GLY H H 1 7.703 0.02 . 1 . . . A 19 GLY H . 18980 1 205 . 1 1 19 19 GLY HA2 H 1 4.067 0.02 . 1 . . . A 19 GLY HA2 . 18980 1 206 . 1 1 19 19 GLY HA3 H 1 3.811 0.02 . 1 . . . A 19 GLY HA3 . 18980 1 207 . 1 1 19 19 GLY CA C 13 43.589 0.3 . 1 . . . A 19 GLY CA . 18980 1 208 . 1 1 19 19 GLY N N 15 112.394 0.3 . 1 . . . A 19 GLY N . 18980 1 209 . 1 1 20 20 LYS H H 1 8.162 0.02 . 1 . . . A 20 LYS H . 18980 1 210 . 1 1 20 20 LYS HA H 1 4.364 0.02 . 1 . . . A 20 LYS HA . 18980 1 211 . 1 1 20 20 LYS HB2 H 1 1.820 0.02 . 2 . . . A 20 LYS HB2 . 18980 1 212 . 1 1 20 20 LYS HB3 H 1 1.820 0.02 . 2 . . . A 20 LYS HB3 . 18980 1 213 . 1 1 20 20 LYS HG2 H 1 1.554 0.02 . 2 . . . A 20 LYS HG2 . 18980 1 214 . 1 1 20 20 LYS HG3 H 1 1.447 0.02 . 2 . . . A 20 LYS HG3 . 18980 1 215 . 1 1 20 20 LYS HD2 H 1 1.674 0.02 . 2 . . . A 20 LYS HD2 . 18980 1 216 . 1 1 20 20 LYS HD3 H 1 1.674 0.02 . 2 . . . A 20 LYS HD3 . 18980 1 217 . 1 1 20 20 LYS HE2 H 1 2.970 0.02 . 2 . . . A 20 LYS HE2 . 18980 1 218 . 1 1 20 20 LYS HE3 H 1 2.970 0.02 . 2 . . . A 20 LYS HE3 . 18980 1 219 . 1 1 20 20 LYS CA C 13 53.066 0.3 . 1 . . . A 20 LYS CA . 18980 1 220 . 1 1 20 20 LYS CB C 13 30.653 0.3 . 1 . . . A 20 LYS CB . 18980 1 221 . 1 1 20 20 LYS CG C 13 22.903 0.3 . 1 . . . A 20 LYS CG . 18980 1 222 . 1 1 20 20 LYS CD C 13 25.667 0.3 . 1 . . . A 20 LYS CD . 18980 1 223 . 1 1 20 20 LYS CE C 13 39.215 0.3 . 1 . . . A 20 LYS CE . 18980 1 224 . 1 1 20 20 LYS N N 15 120.951 0.3 . 1 . . . A 20 LYS N . 18980 1 225 . 1 1 21 21 GLU H H 1 8.454 0.02 . 1 . . . A 21 GLU H . 18980 1 226 . 1 1 21 21 GLU HA H 1 4.602 0.02 . 1 . . . A 21 GLU HA . 18980 1 227 . 1 1 21 21 GLU HB2 H 1 1.837 0.02 . 2 . . . A 21 GLU HB2 . 18980 1 228 . 1 1 21 21 GLU HB3 H 1 1.837 0.02 . 2 . . . A 21 GLU HB3 . 18980 1 229 . 1 1 21 21 GLU HG2 H 1 2.198 0.02 . 2 . . . A 21 GLU HG2 . 18980 1 230 . 1 1 21 21 GLU HG3 H 1 2.065 0.02 . 2 . . . A 21 GLU HG3 . 18980 1 231 . 1 1 21 21 GLU CA C 13 53.327 0.3 . 1 . . . A 21 GLU CA . 18980 1 232 . 1 1 21 21 GLU CB C 13 28.049 0.3 . 1 . . . A 21 GLU CB . 18980 1 233 . 1 1 21 21 GLU CG C 13 35.622 0.3 . 1 . . . A 21 GLU CG . 18980 1 234 . 1 1 21 21 GLU N N 15 119.095 0.3 . 1 . . . A 21 GLU N . 18980 1 235 . 1 1 22 22 GLY H H 1 8.639 0.02 . 1 . . . A 22 GLY H . 18980 1 236 . 1 1 22 22 GLY HA2 H 1 4.371 0.02 . 1 . . . A 22 GLY HA2 . 18980 1 237 . 1 1 22 22 GLY HA3 H 1 3.652 0.02 . 1 . . . A 22 GLY HA3 . 18980 1 238 . 1 1 22 22 GLY CA C 13 42.965 0.3 . 1 . . . A 22 GLY CA . 18980 1 239 . 1 1 22 22 GLY N N 15 107.727 0.3 . 1 . . . A 22 GLY N . 18980 1 240 . 1 1 23 23 HIS H H 1 6.992 0.02 . 1 . . . A 23 HIS H . 18980 1 241 . 1 1 23 23 HIS HA H 1 4.613 0.02 . 1 . . . A 23 HIS HA . 18980 1 242 . 1 1 23 23 HIS HB2 H 1 3.036 0.02 . 2 . . . A 23 HIS HB2 . 18980 1 243 . 1 1 23 23 HIS HB3 H 1 3.036 0.02 . 2 . . . A 23 HIS HB3 . 18980 1 244 . 1 1 23 23 HIS HD2 H 1 6.722 0.02 . 1 . . . A 23 HIS HD2 . 18980 1 245 . 1 1 23 23 HIS HE1 H 1 7.300 0.02 . 1 . . . A 23 HIS HE1 . 18980 1 246 . 1 1 23 23 HIS CA C 13 52.409 0.3 . 1 . . . A 23 HIS CA . 18980 1 247 . 1 1 23 23 HIS CB C 13 27.389 0.3 . 1 . . . A 23 HIS CB . 18980 1 248 . 1 1 23 23 HIS N N 15 113.019 0.3 . 1 . . . A 23 HIS N . 18980 1 249 . 1 1 24 24 ILE H H 1 7.578 0.02 . 1 . . . A 24 ILE H . 18980 1 250 . 1 1 24 24 ILE HA H 1 4.313 0.02 . 1 . . . A 24 ILE HA . 18980 1 251 . 1 1 24 24 ILE HB H 1 1.726 0.02 . 1 . . . A 24 ILE HB . 18980 1 252 . 1 1 24 24 ILE HG12 H 1 0.921 0.02 . 1 . . . A 24 ILE HG12 . 18980 1 253 . 1 1 24 24 ILE HG13 H 1 0.846 0.02 . 1 . . . A 24 ILE HG13 . 18980 1 254 . 1 1 24 24 ILE HG21 H 1 0.499 0.02 . 1 . . . A 24 ILE HG21 . 18980 1 255 . 1 1 24 24 ILE HG22 H 1 0.499 0.02 . 1 . . . A 24 ILE HG22 . 18980 1 256 . 1 1 24 24 ILE HG23 H 1 0.499 0.02 . 1 . . . A 24 ILE HG23 . 18980 1 257 . 1 1 24 24 ILE HD11 H 1 0.180 0.02 . 1 . . . A 24 ILE HD11 . 18980 1 258 . 1 1 24 24 ILE HD12 H 1 0.180 0.02 . 1 . . . A 24 ILE HD12 . 18980 1 259 . 1 1 24 24 ILE HD13 H 1 0.180 0.02 . 1 . . . A 24 ILE HD13 . 18980 1 260 . 1 1 24 24 ILE CA C 13 56.515 0.3 . 1 . . . A 24 ILE CA . 18980 1 261 . 1 1 24 24 ILE CB C 13 38.320 0.3 . 1 . . . A 24 ILE CB . 18980 1 262 . 1 1 24 24 ILE CG1 C 13 22.720 0.3 . 1 . . . A 24 ILE CG1 . 18980 1 263 . 1 1 24 24 ILE CG2 C 13 15.155 0.3 . 1 . . . A 24 ILE CG2 . 18980 1 264 . 1 1 24 24 ILE CD1 C 13 11.364 0.3 . 1 . . . A 24 ILE CD1 . 18980 1 265 . 1 1 24 24 ILE N N 15 105.931 0.3 . 1 . . . A 24 ILE N . 18980 1 266 . 1 1 25 25 ALA H H 1 8.944 0.02 . 1 . . . A 25 ALA H . 18980 1 267 . 1 1 25 25 ALA HA H 1 4.521 0.02 . 1 . . . A 25 ALA HA . 18980 1 268 . 1 1 25 25 ALA HB1 H 1 1.810 0.02 . 1 . . . A 25 ALA HB1 . 18980 1 269 . 1 1 25 25 ALA HB2 H 1 1.810 0.02 . 1 . . . A 25 ALA HB2 . 18980 1 270 . 1 1 25 25 ALA HB3 H 1 1.810 0.02 . 1 . . . A 25 ALA HB3 . 18980 1 271 . 1 1 25 25 ALA CA C 13 53.097 0.3 . 1 . . . A 25 ALA CA . 18980 1 272 . 1 1 25 25 ALA CB C 13 16.460 0.3 . 1 . . . A 25 ALA CB . 18980 1 273 . 1 1 25 25 ALA N N 15 122.665 0.3 . 1 . . . A 25 ALA N . 18980 1 274 . 1 1 26 26 LYS H H 1 6.448 0.02 . 1 . . . A 26 LYS H . 18980 1 275 . 1 1 26 26 LYS HA H 1 2.735 0.02 . 1 . . . A 26 LYS HA . 18980 1 276 . 1 1 26 26 LYS HB2 H 1 1.074 0.02 . 2 . . . A 26 LYS HB2 . 18980 1 277 . 1 1 26 26 LYS HB3 H 1 1.074 0.02 . 2 . . . A 26 LYS HB3 . 18980 1 278 . 1 1 26 26 LYS HG2 H 1 0.954 0.02 . 2 . . . A 26 LYS HG2 . 18980 1 279 . 1 1 26 26 LYS HG3 H 1 0.954 0.02 . 2 . . . A 26 LYS HG3 . 18980 1 280 . 1 1 26 26 LYS HD2 H 1 1.389 0.02 . 2 . . . A 26 LYS HD2 . 18980 1 281 . 1 1 26 26 LYS HD3 H 1 1.389 0.02 . 2 . . . A 26 LYS HD3 . 18980 1 282 . 1 1 26 26 LYS HE2 H 1 2.827 0.02 . 2 . . . A 26 LYS HE2 . 18980 1 283 . 1 1 26 26 LYS HE3 H 1 2.827 0.02 . 2 . . . A 26 LYS HE3 . 18980 1 284 . 1 1 26 26 LYS CA C 13 55.268 0.3 . 1 . . . A 26 LYS CA . 18980 1 285 . 1 1 26 26 LYS CB C 13 31.527 0.3 . 1 . . . A 26 LYS CB . 18980 1 286 . 1 1 26 26 LYS CG C 13 21.786 0.3 . 1 . . . A 26 LYS CG . 18980 1 287 . 1 1 26 26 LYS CD C 13 30.343 0.3 . 1 . . . A 26 LYS CD . 18980 1 288 . 1 1 26 26 LYS CE C 13 39.231 0.3 . 1 . . . A 26 LYS CE . 18980 1 289 . 1 1 26 26 LYS N N 15 117.327 0.3 . 1 . . . A 26 LYS N . 18980 1 290 . 1 1 27 27 ASN H H 1 7.536 0.02 . 1 . . . A 27 ASN H . 18980 1 291 . 1 1 27 27 ASN HA H 1 4.844 0.02 . 1 . . . A 27 ASN HA . 18980 1 292 . 1 1 27 27 ASN HB2 H 1 2.943 0.02 . 1 . . . A 27 ASN HB2 . 18980 1 293 . 1 1 27 27 ASN HB3 H 1 2.288 0.02 . 1 . . . A 27 ASN HB3 . 18980 1 294 . 1 1 27 27 ASN HD21 H 1 6.919 0.02 . 1 . . . A 27 ASN HD21 . 18980 1 295 . 1 1 27 27 ASN HD22 H 1 7.765 0.02 . 1 . . . A 27 ASN HD22 . 18980 1 296 . 1 1 27 27 ASN CA C 13 48.766 0.3 . 1 . . . A 27 ASN CA . 18980 1 297 . 1 1 27 27 ASN CB C 13 37.372 0.3 . 1 . . . A 27 ASN CB . 18980 1 298 . 1 1 27 27 ASN N N 15 111.844 0.3 . 1 . . . A 27 ASN N . 18980 1 299 . 1 1 27 27 ASN ND2 N 15 112.911 0.3 . 1 . . . A 27 ASN ND2 . 18980 1 300 . 1 1 28 28 CYS H H 1 7.195 0.02 . 1 . . . A 28 CYS H . 18980 1 301 . 1 1 28 28 CYS HA H 1 3.590 0.02 . 1 . . . A 28 CYS HA . 18980 1 302 . 1 1 28 28 CYS HB2 H 1 3.164 0.02 . 1 . . . A 28 CYS HB2 . 18980 1 303 . 1 1 28 28 CYS HB3 H 1 2.899 0.02 . 1 . . . A 28 CYS HB3 . 18980 1 304 . 1 1 28 28 CYS CA C 13 58.923 0.3 . 1 . . . A 28 CYS CA . 18980 1 305 . 1 1 28 28 CYS CB C 13 28.111 0.3 . 1 . . . A 28 CYS CB . 18980 1 306 . 1 1 28 28 CYS N N 15 122.908 0.3 . 1 . . . A 28 CYS N . 18980 1 307 . 1 1 29 29 ARG H H 1 8.885 0.02 . 1 . . . A 29 ARG H . 18980 1 308 . 1 1 29 29 ARG HA H 1 4.446 0.02 . 1 . . . A 29 ARG HA . 18980 1 309 . 1 1 29 29 ARG HB2 H 1 1.983 0.02 . 2 . . . A 29 ARG HB2 . 18980 1 310 . 1 1 29 29 ARG HB3 H 1 1.519 0.02 . 2 . . . A 29 ARG HB3 . 18980 1 311 . 1 1 29 29 ARG HG2 H 1 1.427 0.02 . 2 . . . A 29 ARG HG2 . 18980 1 312 . 1 1 29 29 ARG HG3 H 1 1.427 0.02 . 2 . . . A 29 ARG HG3 . 18980 1 313 . 1 1 29 29 ARG HD2 H 1 3.039 0.02 . 2 . . . A 29 ARG HD2 . 18980 1 314 . 1 1 29 29 ARG HD3 H 1 3.039 0.02 . 2 . . . A 29 ARG HD3 . 18980 1 315 . 1 1 29 29 ARG CA C 13 52.480 0.3 . 1 . . . A 29 ARG CA . 18980 1 316 . 1 1 29 29 ARG CB C 13 27.564 0.3 . 1 . . . A 29 ARG CB . 18980 1 317 . 1 1 29 29 ARG CG C 13 24.170 0.3 . 1 . . . A 29 ARG CG . 18980 1 318 . 1 1 29 29 ARG N N 15 129.416 0.3 . 1 . . . A 29 ARG N . 18980 1 319 . 1 1 30 30 ALA H H 1 8.744 0.02 . 1 . . . A 30 ALA H . 18980 1 320 . 1 1 30 30 ALA HA H 1 4.475 0.02 . 1 . . . A 30 ALA HA . 18980 1 321 . 1 1 30 30 ALA HB1 H 1 1.271 0.02 . 1 . . . A 30 ALA HB1 . 18980 1 322 . 1 1 30 30 ALA HB2 H 1 1.271 0.02 . 1 . . . A 30 ALA HB2 . 18980 1 323 . 1 1 30 30 ALA HB3 H 1 1.271 0.02 . 1 . . . A 30 ALA HB3 . 18980 1 324 . 1 1 30 30 ALA CA C 13 48.220 0.3 . 1 . . . A 30 ALA CA . 18980 1 325 . 1 1 30 30 ALA CB C 13 15.112 0.3 . 1 . . . A 30 ALA CB . 18980 1 326 . 1 1 30 30 ALA N N 15 127.959 0.3 . 1 . . . A 30 ALA N . 18980 1 327 . 1 1 31 31 PRO HA H 1 4.238 0.02 . 1 . . . A 31 PRO HA . 18980 1 328 . 1 1 31 31 PRO HB2 H 1 2.269 0.02 . 1 . . . A 31 PRO HB2 . 18980 1 329 . 1 1 31 31 PRO HB3 H 1 1.666 0.02 . 1 . . . A 31 PRO HB3 . 18980 1 330 . 1 1 31 31 PRO HG2 H 1 2.015 0.02 . 1 . . . A 31 PRO HG2 . 18980 1 331 . 1 1 31 31 PRO HG3 H 1 1.938 0.02 . 1 . . . A 31 PRO HG3 . 18980 1 332 . 1 1 31 31 PRO HD2 H 1 3.724 0.02 . 1 . . . A 31 PRO HD2 . 18980 1 333 . 1 1 31 31 PRO HD3 H 1 3.440 0.02 . 1 . . . A 31 PRO HD3 . 18980 1 334 . 1 1 31 31 PRO CA C 13 60.017 0.3 . 1 . . . A 31 PRO CA . 18980 1 335 . 1 1 31 31 PRO CB C 13 28.726 0.3 . 1 . . . A 31 PRO CB . 18980 1 336 . 1 1 31 31 PRO CG C 13 27.879 0.3 . 1 . . . A 31 PRO CG . 18980 1 337 . 1 1 31 31 PRO CD C 13 47.182 0.3 . 1 . . . A 31 PRO CD . 18980 1 338 . 1 1 32 32 ARG H H 1 8.740 0.02 . 1 . . . A 32 ARG H . 18980 1 339 . 1 1 32 32 ARG HA H 1 4.391 0.02 . 1 . . . A 32 ARG HA . 18980 1 340 . 1 1 32 32 ARG HB2 H 1 1.899 0.02 . 1 . . . A 32 ARG HB2 . 18980 1 341 . 1 1 32 32 ARG HB3 H 1 1.583 0.02 . 1 . . . A 32 ARG HB3 . 18980 1 342 . 1 1 32 32 ARG HG2 H 1 1.934 0.02 . 2 . . . A 32 ARG HG2 . 18980 1 343 . 1 1 32 32 ARG HG3 H 1 1.934 0.02 . 2 . . . A 32 ARG HG3 . 18980 1 344 . 1 1 32 32 ARG HD2 H 1 3.204 0.02 . 1 . . . A 32 ARG HD2 . 18980 1 345 . 1 1 32 32 ARG HD3 H 1 2.952 0.02 . 1 . . . A 32 ARG HD3 . 18980 1 346 . 1 1 32 32 ARG CA C 13 53.336 0.3 . 1 . . . A 32 ARG CA . 18980 1 347 . 1 1 32 32 ARG CB C 13 27.689 0.3 . 1 . . . A 32 ARG CB . 18980 1 348 . 1 1 32 32 ARG CG C 13 25.203 0.3 . 1 . . . A 32 ARG CG . 18980 1 349 . 1 1 32 32 ARG CD C 13 40.875 0.3 . 1 . . . A 32 ARG CD . 18980 1 350 . 1 1 32 32 ARG N N 15 123.635 0.3 . 1 . . . A 32 ARG N . 18980 1 351 . 1 1 33 33 LYS H H 1 8.868 0.02 . 1 . . . A 33 LYS H . 18980 1 352 . 1 1 33 33 LYS HA H 1 4.339 0.02 . 1 . . . A 33 LYS HA . 18980 1 353 . 1 1 33 33 LYS HB2 H 1 1.929 0.02 . 2 . . . A 33 LYS HB2 . 18980 1 354 . 1 1 33 33 LYS HB3 H 1 1.929 0.02 . 2 . . . A 33 LYS HB3 . 18980 1 355 . 1 1 33 33 LYS HG2 H 1 1.666 0.02 . 2 . . . A 33 LYS HG2 . 18980 1 356 . 1 1 33 33 LYS HG3 H 1 1.527 0.02 . 2 . . . A 33 LYS HG3 . 18980 1 357 . 1 1 33 33 LYS HD2 H 1 1.741 0.02 . 2 . . . A 33 LYS HD2 . 18980 1 358 . 1 1 33 33 LYS HD3 H 1 1.741 0.02 . 2 . . . A 33 LYS HD3 . 18980 1 359 . 1 1 33 33 LYS HE2 H 1 3.211 0.02 . 2 . . . A 33 LYS HE2 . 18980 1 360 . 1 1 33 33 LYS HE3 H 1 3.211 0.02 . 2 . . . A 33 LYS HE3 . 18980 1 361 . 1 1 33 33 LYS CA C 13 53.372 0.3 . 1 . . . A 33 LYS CA . 18980 1 362 . 1 1 33 33 LYS CB C 13 30.439 0.3 . 1 . . . A 33 LYS CB . 18980 1 363 . 1 1 33 33 LYS CG C 13 21.910 0.3 . 1 . . . A 33 LYS CG . 18980 1 364 . 1 1 33 33 LYS CD C 13 27.436 0.3 . 1 . . . A 33 LYS CD . 18980 1 365 . 1 1 33 33 LYS CE C 13 39.596 0.3 . 1 . . . A 33 LYS CE . 18980 1 366 . 1 1 33 33 LYS N N 15 127.972 0.3 . 1 . . . A 33 LYS N . 18980 1 367 . 1 1 34 34 LYS H H 1 8.300 0.02 . 1 . . . A 34 LYS H . 18980 1 368 . 1 1 34 34 LYS HA H 1 4.393 0.02 . 1 . . . A 34 LYS HA . 18980 1 369 . 1 1 34 34 LYS HB2 H 1 1.802 0.02 . 2 . . . A 34 LYS HB2 . 18980 1 370 . 1 1 34 34 LYS HB3 H 1 1.802 0.02 . 2 . . . A 34 LYS HB3 . 18980 1 371 . 1 1 34 34 LYS HG2 H 1 1.476 0.02 . 2 . . . A 34 LYS HG2 . 18980 1 372 . 1 1 34 34 LYS HG3 H 1 1.476 0.02 . 2 . . . A 34 LYS HG3 . 18980 1 373 . 1 1 34 34 LYS HD2 H 1 1.826 0.02 . 2 . . . A 34 LYS HD2 . 18980 1 374 . 1 1 34 34 LYS HD3 H 1 1.826 0.02 . 2 . . . A 34 LYS HD3 . 18980 1 375 . 1 1 34 34 LYS HE2 H 1 2.981 0.02 . 2 . . . A 34 LYS HE2 . 18980 1 376 . 1 1 34 34 LYS HE3 H 1 2.981 0.02 . 2 . . . A 34 LYS HE3 . 18980 1 377 . 1 1 34 34 LYS CA C 13 54.385 0.3 . 1 . . . A 34 LYS CA . 18980 1 378 . 1 1 34 34 LYS CB C 13 30.651 0.3 . 1 . . . A 34 LYS CB . 18980 1 379 . 1 1 34 34 LYS CG C 13 22.226 0.3 . 1 . . . A 34 LYS CG . 18980 1 380 . 1 1 34 34 LYS CD C 13 26.689 0.3 . 1 . . . A 34 LYS CD . 18980 1 381 . 1 1 34 34 LYS N N 15 120.697 0.3 . 1 . . . A 34 LYS N . 18980 1 382 . 1 1 35 35 GLY H H 1 8.518 0.02 . 1 . . . A 35 GLY H . 18980 1 383 . 1 1 35 35 GLY HA2 H 1 3.797 0.02 . 1 . . . A 35 GLY HA2 . 18980 1 384 . 1 1 35 35 GLY HA3 H 1 3.415 0.02 . 1 . . . A 35 GLY HA3 . 18980 1 385 . 1 1 35 35 GLY CA C 13 40.646 0.3 . 1 . . . A 35 GLY CA . 18980 1 386 . 1 1 35 35 GLY N N 15 109.787 0.3 . 1 . . . A 35 GLY N . 18980 1 387 . 1 1 36 36 CYS H H 1 8.249 0.02 . 1 . . . A 36 CYS H . 18980 1 388 . 1 1 36 36 CYS HA H 1 3.994 0.02 . 1 . . . A 36 CYS HA . 18980 1 389 . 1 1 36 36 CYS HB2 H 1 2.724 0.02 . 1 . . . A 36 CYS HB2 . 18980 1 390 . 1 1 36 36 CYS HB3 H 1 1.762 0.02 . 1 . . . A 36 CYS HB3 . 18980 1 391 . 1 1 36 36 CYS CA C 13 57.328 0.3 . 1 . . . A 36 CYS CA . 18980 1 392 . 1 1 36 36 CYS CB C 13 27.259 0.3 . 1 . . . A 36 CYS CB . 18980 1 393 . 1 1 36 36 CYS N N 15 122.657 0.3 . 1 . . . A 36 CYS N . 18980 1 394 . 1 1 37 37 TRP H H 1 9.218 0.02 . 1 . . . A 37 TRP H . 18980 1 395 . 1 1 37 37 TRP HA H 1 4.763 0.02 . 1 . . . A 37 TRP HA . 18980 1 396 . 1 1 37 37 TRP HB2 H 1 3.367 0.02 . 2 . . . A 37 TRP HB2 . 18980 1 397 . 1 1 37 37 TRP HB3 H 1 3.367 0.02 . 2 . . . A 37 TRP HB3 . 18980 1 398 . 1 1 37 37 TRP HD1 H 1 7.118 0.02 . 1 . . . A 37 TRP HD1 . 18980 1 399 . 1 1 37 37 TRP HE1 H 1 10.298 0.02 . 1 . . . A 37 TRP HE1 . 18980 1 400 . 1 1 37 37 TRP HE3 H 1 7.548 0.02 . 1 . . . A 37 TRP HE3 . 18980 1 401 . 1 1 37 37 TRP HZ2 H 1 6.045 0.02 . 1 . . . A 37 TRP HZ2 . 18980 1 402 . 1 1 37 37 TRP HZ3 H 1 6.683 0.02 . 1 . . . A 37 TRP HZ3 . 18980 1 403 . 1 1 37 37 TRP HH2 H 1 6.436 0.02 . 1 . . . A 37 TRP HH2 . 18980 1 404 . 1 1 37 37 TRP CA C 13 54.955 0.3 . 1 . . . A 37 TRP CA . 18980 1 405 . 1 1 37 37 TRP CB C 13 26.102 0.3 . 1 . . . A 37 TRP CB . 18980 1 406 . 1 1 37 37 TRP N N 15 132.646 0.3 . 1 . . . A 37 TRP N . 18980 1 407 . 1 1 37 37 TRP NE1 N 15 131.218 0.3 . 1 . . . A 37 TRP NE1 . 18980 1 408 . 1 1 38 38 LYS H H 1 9.626 0.02 . 1 . . . A 38 LYS H . 18980 1 409 . 1 1 38 38 LYS HA H 1 4.200 0.02 . 1 . . . A 38 LYS HA . 18980 1 410 . 1 1 38 38 LYS HB2 H 1 1.935 0.02 . 1 . . . A 38 LYS HB2 . 18980 1 411 . 1 1 38 38 LYS HB3 H 1 1.617 0.02 . 1 . . . A 38 LYS HB3 . 18980 1 412 . 1 1 38 38 LYS HG2 H 1 1.090 0.02 . 1 . . . A 38 LYS HG2 . 18980 1 413 . 1 1 38 38 LYS HG3 H 1 0.938 0.02 . 1 . . . A 38 LYS HG3 . 18980 1 414 . 1 1 38 38 LYS HD2 H 1 1.498 0.02 . 2 . . . A 38 LYS HD2 . 18980 1 415 . 1 1 38 38 LYS HD3 H 1 1.498 0.02 . 2 . . . A 38 LYS HD3 . 18980 1 416 . 1 1 38 38 LYS HE2 H 1 2.724 0.02 . 2 . . . A 38 LYS HE2 . 18980 1 417 . 1 1 38 38 LYS HE3 H 1 2.724 0.02 . 2 . . . A 38 LYS HE3 . 18980 1 418 . 1 1 38 38 LYS CA C 13 55.916 0.3 . 1 . . . A 38 LYS CA . 18980 1 419 . 1 1 38 38 LYS CB C 13 31.288 0.3 . 1 . . . A 38 LYS CB . 18980 1 420 . 1 1 38 38 LYS CG C 13 23.201 0.3 . 1 . . . A 38 LYS CG . 18980 1 421 . 1 1 38 38 LYS CD C 13 26.505 0.3 . 1 . . . A 38 LYS CD . 18980 1 422 . 1 1 38 38 LYS N N 15 121.676 0.3 . 1 . . . A 38 LYS N . 18980 1 423 . 1 1 39 39 CYS H H 1 8.612 0.02 . 1 . . . A 39 CYS H . 18980 1 424 . 1 1 39 39 CYS HA H 1 4.929 0.02 . 1 . . . A 39 CYS HA . 18980 1 425 . 1 1 39 39 CYS HB2 H 1 3.205 0.02 . 1 . . . A 39 CYS HB2 . 18980 1 426 . 1 1 39 39 CYS HB3 H 1 2.451 0.02 . 1 . . . A 39 CYS HB3 . 18980 1 427 . 1 1 39 39 CYS CA C 13 56.058 0.3 . 1 . . . A 39 CYS CA . 18980 1 428 . 1 1 39 39 CYS CB C 13 29.705 0.3 . 1 . . . A 39 CYS CB . 18980 1 429 . 1 1 39 39 CYS N N 15 117.746 0.3 . 1 . . . A 39 CYS N . 18980 1 430 . 1 1 40 40 GLY H H 1 8.050 0.02 . 1 . . . A 40 GLY H . 18980 1 431 . 1 1 40 40 GLY HA2 H 1 4.218 0.02 . 1 . . . A 40 GLY HA2 . 18980 1 432 . 1 1 40 40 GLY HA3 H 1 3.953 0.02 . 1 . . . A 40 GLY HA3 . 18980 1 433 . 1 1 40 40 GLY CA C 13 43.398 0.3 . 1 . . . A 40 GLY CA . 18980 1 434 . 1 1 40 40 GLY N N 15 113.510 0.3 . 1 . . . A 40 GLY N . 18980 1 435 . 1 1 41 41 LYS H H 1 8.340 0.02 . 1 . . . A 41 LYS H . 18980 1 436 . 1 1 41 41 LYS HA H 1 4.296 0.02 . 1 . . . A 41 LYS HA . 18980 1 437 . 1 1 41 41 LYS HB2 H 1 1.752 0.02 . 2 . . . A 41 LYS HB2 . 18980 1 438 . 1 1 41 41 LYS HB3 H 1 1.752 0.02 . 2 . . . A 41 LYS HB3 . 18980 1 439 . 1 1 41 41 LYS HG2 H 1 1.476 0.02 . 2 . . . A 41 LYS HG2 . 18980 1 440 . 1 1 41 41 LYS HG3 H 1 1.476 0.02 . 2 . . . A 41 LYS HG3 . 18980 1 441 . 1 1 41 41 LYS HD2 H 1 1.600 0.02 . 2 . . . A 41 LYS HD2 . 18980 1 442 . 1 1 41 41 LYS HD3 H 1 1.600 0.02 . 2 . . . A 41 LYS HD3 . 18980 1 443 . 1 1 41 41 LYS HE2 H 1 3.054 0.02 . 2 . . . A 41 LYS HE2 . 18980 1 444 . 1 1 41 41 LYS HE3 H 1 3.054 0.02 . 2 . . . A 41 LYS HE3 . 18980 1 445 . 1 1 41 41 LYS CA C 13 54.068 0.3 . 1 . . . A 41 LYS CA . 18980 1 446 . 1 1 41 41 LYS CB C 13 30.765 0.3 . 1 . . . A 41 LYS CB . 18980 1 447 . 1 1 41 41 LYS CG C 13 23.157 0.3 . 1 . . . A 41 LYS CG . 18980 1 448 . 1 1 41 41 LYS CD C 13 30.770 0.3 . 1 . . . A 41 LYS CD . 18980 1 449 . 1 1 41 41 LYS CE C 13 40.196 0.3 . 1 . . . A 41 LYS CE . 18980 1 450 . 1 1 41 41 LYS N N 15 121.911 0.3 . 1 . . . A 41 LYS N . 18980 1 451 . 1 1 42 42 GLU H H 1 8.501 0.02 . 1 . . . A 42 GLU H . 18980 1 452 . 1 1 42 42 GLU HA H 1 4.116 0.02 . 1 . . . A 42 GLU HA . 18980 1 453 . 1 1 42 42 GLU HB2 H 1 1.923 0.02 . 1 . . . A 42 GLU HB2 . 18980 1 454 . 1 1 42 42 GLU HB3 H 1 1.828 0.02 . 1 . . . A 42 GLU HB3 . 18980 1 455 . 1 1 42 42 GLU HG2 H 1 2.254 0.02 . 1 . . . A 42 GLU HG2 . 18980 1 456 . 1 1 42 42 GLU HG3 H 1 2.057 0.02 . 1 . . . A 42 GLU HG3 . 18980 1 457 . 1 1 42 42 GLU CA C 13 54.054 0.3 . 1 . . . A 42 GLU CA . 18980 1 458 . 1 1 42 42 GLU CB C 13 27.786 0.3 . 1 . . . A 42 GLU CB . 18980 1 459 . 1 1 42 42 GLU CG C 13 34.023 0.3 . 1 . . . A 42 GLU CG . 18980 1 460 . 1 1 42 42 GLU N N 15 119.418 0.3 . 1 . . . A 42 GLU N . 18980 1 461 . 1 1 43 43 GLY H H 1 8.719 0.02 . 1 . . . A 43 GLY H . 18980 1 462 . 1 1 43 43 GLY HA2 H 1 4.315 0.02 . 1 . . . A 43 GLY HA2 . 18980 1 463 . 1 1 43 43 GLY HA3 H 1 3.562 0.02 . 1 . . . A 43 GLY HA3 . 18980 1 464 . 1 1 43 43 GLY CA C 13 42.789 0.3 . 1 . . . A 43 GLY CA . 18980 1 465 . 1 1 43 43 GLY N N 15 107.782 0.3 . 1 . . . A 43 GLY N . 18980 1 466 . 1 1 44 44 HIS H H 1 6.810 0.02 . 1 . . . A 44 HIS H . 18980 1 467 . 1 1 44 44 HIS HA H 1 4.587 0.02 . 1 . . . A 44 HIS HA . 18980 1 468 . 1 1 44 44 HIS HB2 H 1 3.071 0.02 . 2 . . . A 44 HIS HB2 . 18980 1 469 . 1 1 44 44 HIS HB3 H 1 3.071 0.02 . 2 . . . A 44 HIS HB3 . 18980 1 470 . 1 1 44 44 HIS HD2 H 1 6.675 0.02 . 1 . . . A 44 HIS HD2 . 18980 1 471 . 1 1 44 44 HIS HE1 H 1 7.353 0.02 . 1 . . . A 44 HIS HE1 . 18980 1 472 . 1 1 44 44 HIS CA C 13 52.665 0.3 . 1 . . . A 44 HIS CA . 18980 1 473 . 1 1 44 44 HIS CB C 13 27.416 0.3 . 1 . . . A 44 HIS CB . 18980 1 474 . 1 1 44 44 HIS N N 15 111.284 0.3 . 1 . . . A 44 HIS N . 18980 1 475 . 1 1 45 45 GLN H H 1 8.781 0.02 . 1 . . . A 45 GLN H . 18980 1 476 . 1 1 45 45 GLN HA H 1 3.773 0.02 . 1 . . . A 45 GLN HA . 18980 1 477 . 1 1 45 45 GLN HB2 H 1 1.499 0.02 . 2 . . . A 45 GLN HB2 . 18980 1 478 . 1 1 45 45 GLN HB3 H 1 1.499 0.02 . 2 . . . A 45 GLN HB3 . 18980 1 479 . 1 1 45 45 GLN HG2 H 1 1.754 0.02 . 1 . . . A 45 GLN HG2 . 18980 1 480 . 1 1 45 45 GLN HG3 H 1 1.340 0.02 . 1 . . . A 45 GLN HG3 . 18980 1 481 . 1 1 45 45 GLN HE21 H 1 6.730 0.02 . 1 . . . A 45 GLN HE21 . 18980 1 482 . 1 1 45 45 GLN HE22 H 1 6.567 0.02 . 1 . . . A 45 GLN HE22 . 18980 1 483 . 1 1 45 45 GLN CA C 13 51.454 0.3 . 1 . . . A 45 GLN CA . 18980 1 484 . 1 1 45 45 GLN CB C 13 28.905 0.3 . 1 . . . A 45 GLN CB . 18980 1 485 . 1 1 45 45 GLN CG C 13 31.406 0.3 . 1 . . . A 45 GLN CG . 18980 1 486 . 1 1 45 45 GLN N N 15 117.297 0.3 . 1 . . . A 45 GLN N . 18980 1 487 . 1 1 45 45 GLN NE2 N 15 110.974 0.3 . 1 . . . A 45 GLN NE2 . 18980 1 488 . 1 1 46 46 MET H H 1 9.008 0.02 . 1 . . . A 46 MET H . 18980 1 489 . 1 1 46 46 MET HA H 1 4.820 0.02 . 1 . . . A 46 MET HA . 18980 1 490 . 1 1 46 46 MET HB2 H 1 2.515 0.02 . 1 . . . A 46 MET HB2 . 18980 1 491 . 1 1 46 46 MET HB3 H 1 2.015 0.02 . 1 . . . A 46 MET HB3 . 18980 1 492 . 1 1 46 46 MET HG2 H 1 2.526 0.02 . 2 . . . A 46 MET HG2 . 18980 1 493 . 1 1 46 46 MET HG3 H 1 2.526 0.02 . 2 . . . A 46 MET HG3 . 18980 1 494 . 1 1 46 46 MET HE1 H 1 2.310 0.02 . 1 . . . A 46 MET HE1 . 18980 1 495 . 1 1 46 46 MET HE2 H 1 2.310 0.02 . 1 . . . A 46 MET HE2 . 18980 1 496 . 1 1 46 46 MET HE3 H 1 2.310 0.02 . 1 . . . A 46 MET HE3 . 18980 1 497 . 1 1 46 46 MET CA C 13 57.542 0.3 . 1 . . . A 46 MET CA . 18980 1 498 . 1 1 46 46 MET CB C 13 29.549 0.3 . 1 . . . A 46 MET CB . 18980 1 499 . 1 1 46 46 MET CG C 13 30.561 0.3 . 1 . . . A 46 MET CG . 18980 1 500 . 1 1 46 46 MET CE C 13 15.827 0.3 . 1 . . . A 46 MET CE . 18980 1 501 . 1 1 46 46 MET N N 15 117.926 0.3 . 1 . . . A 46 MET N . 18980 1 502 . 1 1 47 47 LYS H H 1 6.430 0.02 . 1 . . . A 47 LYS H . 18980 1 503 . 1 1 47 47 LYS HA H 1 3.448 0.02 . 1 . . . A 47 LYS HA . 18980 1 504 . 1 1 47 47 LYS HB2 H 1 1.346 0.02 . 1 . . . A 47 LYS HB2 . 18980 1 505 . 1 1 47 47 LYS HB3 H 1 0.851 0.02 . 1 . . . A 47 LYS HB3 . 18980 1 506 . 1 1 47 47 LYS HG2 H 1 0.940 0.02 . 1 . . . A 47 LYS HG2 . 18980 1 507 . 1 1 47 47 LYS HG3 H 1 0.671 0.02 . 1 . . . A 47 LYS HG3 . 18980 1 508 . 1 1 47 47 LYS HD2 H 1 1.300 0.02 . 1 . . . A 47 LYS HD2 . 18980 1 509 . 1 1 47 47 LYS HD3 H 1 1.210 0.02 . 1 . . . A 47 LYS HD3 . 18980 1 510 . 1 1 47 47 LYS HE2 H 1 2.770 0.02 . 2 . . . A 47 LYS HE2 . 18980 1 511 . 1 1 47 47 LYS HE3 H 1 2.688 0.02 . 2 . . . A 47 LYS HE3 . 18980 1 512 . 1 1 47 47 LYS CA C 13 54.988 0.3 . 1 . . . A 47 LYS CA . 18980 1 513 . 1 1 47 47 LYS CB C 13 28.285 0.3 . 1 . . . A 47 LYS CB . 18980 1 514 . 1 1 47 47 LYS CG C 13 20.436 0.3 . 1 . . . A 47 LYS CG . 18980 1 515 . 1 1 47 47 LYS CD C 13 26.110 0.3 . 1 . . . A 47 LYS CD . 18980 1 516 . 1 1 47 47 LYS N N 15 117.631 0.3 . 1 . . . A 47 LYS N . 18980 1 517 . 1 1 48 48 ASP H H 1 7.560 0.02 . 1 . . . A 48 ASP H . 18980 1 518 . 1 1 48 48 ASP HA H 1 4.780 0.02 . 1 . . . A 48 ASP HA . 18980 1 519 . 1 1 48 48 ASP HB2 H 1 2.812 0.02 . 1 . . . A 48 ASP HB2 . 18980 1 520 . 1 1 48 48 ASP HB3 H 1 2.273 0.02 . 1 . . . A 48 ASP HB3 . 18980 1 521 . 1 1 48 48 ASP CA C 13 50.600 0.3 . 1 . . . A 48 ASP CA . 18980 1 522 . 1 1 48 48 ASP CB C 13 40.029 0.3 . 1 . . . A 48 ASP CB . 18980 1 523 . 1 1 48 48 ASP N N 15 117.363 0.3 . 1 . . . A 48 ASP N . 18980 1 524 . 1 1 49 49 CYS H H 1 7.091 0.02 . 1 . . . A 49 CYS H . 18980 1 525 . 1 1 49 49 CYS HA H 1 3.682 0.02 . 1 . . . A 49 CYS HA . 18980 1 526 . 1 1 49 49 CYS HB2 H 1 3.080 0.02 . 1 . . . A 49 CYS HB2 . 18980 1 527 . 1 1 49 49 CYS HB3 H 1 2.786 0.02 . 1 . . . A 49 CYS HB3 . 18980 1 528 . 1 1 49 49 CYS CA C 13 59.557 0.3 . 1 . . . A 49 CYS CA . 18980 1 529 . 1 1 49 49 CYS CB C 13 28.040 0.3 . 1 . . . A 49 CYS CB . 18980 1 530 . 1 1 49 49 CYS N N 15 122.910 0.3 . 1 . . . A 49 CYS N . 18980 1 531 . 1 1 50 50 THR H H 1 8.139 0.02 . 1 . . . A 50 THR H . 18980 1 532 . 1 1 50 50 THR HA H 1 4.293 0.02 . 1 . . . A 50 THR HA . 18980 1 533 . 1 1 50 50 THR HB H 1 4.348 0.02 . 1 . . . A 50 THR HB . 18980 1 534 . 1 1 50 50 THR HG21 H 1 1.023 0.02 . 1 . . . A 50 THR HG21 . 18980 1 535 . 1 1 50 50 THR HG22 H 1 1.023 0.02 . 1 . . . A 50 THR HG22 . 18980 1 536 . 1 1 50 50 THR HG23 H 1 1.023 0.02 . 1 . . . A 50 THR HG23 . 18980 1 537 . 1 1 50 50 THR CA C 13 58.855 0.3 . 1 . . . A 50 THR CA . 18980 1 538 . 1 1 50 50 THR CB C 13 66.355 0.3 . 1 . . . A 50 THR CB . 18980 1 539 . 1 1 50 50 THR CG2 C 13 18.435 0.3 . 1 . . . A 50 THR CG2 . 18980 1 540 . 1 1 50 50 THR N N 15 119.675 0.3 . 1 . . . A 50 THR N . 18980 1 541 . 1 1 51 51 GLU H H 1 8.551 0.02 . 1 . . . A 51 GLU H . 18980 1 542 . 1 1 51 51 GLU HA H 1 4.164 0.02 . 1 . . . A 51 GLU HA . 18980 1 543 . 1 1 51 51 GLU HB2 H 1 1.993 0.02 . 2 . . . A 51 GLU HB2 . 18980 1 544 . 1 1 51 51 GLU HB3 H 1 1.893 0.02 . 2 . . . A 51 GLU HB3 . 18980 1 545 . 1 1 51 51 GLU HG2 H 1 2.358 0.02 . 2 . . . A 51 GLU HG2 . 18980 1 546 . 1 1 51 51 GLU HG3 H 1 2.194 0.02 . 2 . . . A 51 GLU HG3 . 18980 1 547 . 1 1 51 51 GLU CA C 13 54.061 0.3 . 1 . . . A 51 GLU CA . 18980 1 548 . 1 1 51 51 GLU CB C 13 27.130 0.3 . 1 . . . A 51 GLU CB . 18980 1 549 . 1 1 51 51 GLU CG C 13 33.369 0.3 . 1 . . . A 51 GLU CG . 18980 1 550 . 1 1 51 51 GLU N N 15 124.935 0.3 . 1 . . . A 51 GLU N . 18980 1 551 . 1 1 52 52 ARG H H 1 8.287 0.02 . 1 . . . A 52 ARG H . 18980 1 552 . 1 1 52 52 ARG HA H 1 4.248 0.02 . 1 . . . A 52 ARG HA . 18980 1 553 . 1 1 52 52 ARG HB2 H 1 1.717 0.02 . 2 . . . A 52 ARG HB2 . 18980 1 554 . 1 1 52 52 ARG HB3 H 1 1.717 0.02 . 2 . . . A 52 ARG HB3 . 18980 1 555 . 1 1 52 52 ARG HG2 H 1 1.555 0.02 . 2 . . . A 52 ARG HG2 . 18980 1 556 . 1 1 52 52 ARG HG3 H 1 1.555 0.02 . 2 . . . A 52 ARG HG3 . 18980 1 557 . 1 1 52 52 ARG HD2 H 1 3.100 0.02 . 2 . . . A 52 ARG HD2 . 18980 1 558 . 1 1 52 52 ARG HD3 H 1 3.100 0.02 . 2 . . . A 52 ARG HD3 . 18980 1 559 . 1 1 52 52 ARG CA C 13 53.402 0.3 . 1 . . . A 52 ARG CA . 18980 1 560 . 1 1 52 52 ARG CB C 13 28.028 0.3 . 1 . . . A 52 ARG CB . 18980 1 561 . 1 1 52 52 ARG CG C 13 24.272 0.3 . 1 . . . A 52 ARG CG . 18980 1 562 . 1 1 52 52 ARG N N 15 122.624 0.3 . 1 . . . A 52 ARG N . 18980 1 563 . 1 1 53 53 GLN H H 1 8.381 0.02 . 1 . . . A 53 GLN H . 18980 1 564 . 1 1 53 53 GLN HA H 1 4.248 0.02 . 1 . . . A 53 GLN HA . 18980 1 565 . 1 1 53 53 GLN HB2 H 1 2.040 0.02 . 2 . . . A 53 GLN HB2 . 18980 1 566 . 1 1 53 53 GLN HB3 H 1 1.924 0.02 . 2 . . . A 53 GLN HB3 . 18980 1 567 . 1 1 53 53 GLN HG2 H 1 2.300 0.02 . 2 . . . A 53 GLN HG2 . 18980 1 568 . 1 1 53 53 GLN HG3 H 1 2.300 0.02 . 2 . . . A 53 GLN HG3 . 18980 1 569 . 1 1 53 53 GLN CA C 13 52.946 0.3 . 1 . . . A 53 GLN CA . 18980 1 570 . 1 1 53 53 GLN CB C 13 26.794 0.3 . 1 . . . A 53 GLN CB . 18980 1 571 . 1 1 53 53 GLN CG C 13 32.441 0.3 . 1 . . . A 53 GLN CG . 18980 1 572 . 1 1 53 53 GLN N N 15 121.647 0.3 . 1 . . . A 53 GLN N . 18980 1 573 . 1 1 54 54 ALA H H 1 8.338 0.02 . 1 . . . A 54 ALA H . 18980 1 574 . 1 1 54 54 ALA HA H 1 4.296 0.02 . 1 . . . A 54 ALA HA . 18980 1 575 . 1 1 54 54 ALA HB1 H 1 1.337 0.02 . 1 . . . A 54 ALA HB1 . 18980 1 576 . 1 1 54 54 ALA HB2 H 1 1.337 0.02 . 1 . . . A 54 ALA HB2 . 18980 1 577 . 1 1 54 54 ALA HB3 H 1 1.337 0.02 . 1 . . . A 54 ALA HB3 . 18980 1 578 . 1 1 54 54 ALA CA C 13 49.575 0.3 . 1 . . . A 54 ALA CA . 18980 1 579 . 1 1 54 54 ALA CB C 13 16.704 0.3 . 1 . . . A 54 ALA CB . 18980 1 580 . 1 1 54 54 ALA N N 15 125.878 0.3 . 1 . . . A 54 ALA N . 18980 1 581 . 1 1 55 55 ASN H H 1 7.938 0.02 . 1 . . . A 55 ASN H . 18980 1 582 . 1 1 55 55 ASN HA H 1 4.410 0.02 . 1 . . . A 55 ASN HA . 18980 1 583 . 1 1 55 55 ASN HB2 H 1 2.720 0.02 . 2 . . . A 55 ASN HB2 . 18980 1 584 . 1 1 55 55 ASN HB3 H 1 2.627 0.02 . 2 . . . A 55 ASN HB3 . 18980 1 585 . 1 1 55 55 ASN HD21 H 1 6.821 0.02 . 2 . . . A 55 ASN HD21 . 18980 1 586 . 1 1 55 55 ASN HD22 H 1 7.483 0.02 . 2 . . . A 55 ASN HD22 . 18980 1 587 . 1 1 55 55 ASN CA C 13 51.934 0.3 . 1 . . . A 55 ASN CA . 18980 1 588 . 1 1 55 55 ASN CB C 13 37.714 0.3 . 1 . . . A 55 ASN CB . 18980 1 589 . 1 1 55 55 ASN N N 15 123.272 0.3 . 1 . . . A 55 ASN N . 18980 1 590 . 1 1 55 55 ASN ND2 N 15 112.284 0.3 . 1 . . . A 55 ASN ND2 . 18980 1 591 . 4 3 1 1 1HF HN1 H 1 10.347 0.02 . 1 . . . . 58 1H0 HN1 . 18980 1 592 . 4 3 1 1 1HF H4 H 1 8.658 0.02 . 1 . . . . 58 1H0 H4 . 18980 1 593 . 4 3 1 1 1HF H6 H 1 7.794 0.02 . 1 . . . . 58 1H0 H6 . 18980 1 594 . 4 3 1 1 1HF H7 H 1 7.019 0.02 . 1 . . . . 58 1H0 H7 . 18980 1 595 . 4 3 1 1 1HF H9 H 1 7.220 0.02 . 1 . . . . 58 1H0 H9 . 18980 1 596 . 4 3 1 1 1HF H10 H 1 7.531 0.02 . 1 . . . . 58 1H0 H10 . 18980 1 597 . 4 3 1 1 1HF H11 H 1 6.705 0.02 . 1 . . . . 58 1H0 H11 . 18980 1 598 . 4 3 1 1 1HF H12 H 1 6.873 0.02 . 1 . . . . 58 1H0 H12 . 18980 1 599 . 5 3 1 1 1HF HN1 H 1 10.300 0.02 . 1 . . . . 59 1H0 HN1 . 18980 1 600 . 5 3 1 1 1HF H4 H 1 8.417 0.02 . 1 . . . . 59 1H0 H4 . 18980 1 601 . 5 3 1 1 1HF H6 H 1 7.747 0.02 . 1 . . . . 59 1H0 H6 . 18980 1 602 . 5 3 1 1 1HF H7 H 1 7.441 0.02 . 1 . . . . 59 1H0 H7 . 18980 1 603 . 5 3 1 1 1HF H9 H 1 7.244 0.02 . 1 . . . . 59 1H0 H9 . 18980 1 604 . 5 3 1 1 1HF H10 H 1 7.533 0.02 . 1 . . . . 59 1H0 H10 . 18980 1 605 . 5 3 1 1 1HF H11 H 1 6.702 0.02 . 1 . . . . 59 1H0 H11 . 18980 1 606 . 5 3 1 1 1HF H12 H 1 6.910 0.02 . 1 . . . . 59 1H0 H12 . 18980 1 stop_ save_