data_17812 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17812 _Entry.Title ; NMR STRUCTURE OF UHRF1 PHD DOMAINS IN A COMPLEX WITH HISTONE H3 PEPTIDE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-07-28 _Entry.Accession_date 2011-07-28 _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 Chengkun Wang . . . 17812 2 Jie Shen . . . 17812 3 Zhongzheng Yang . . . 17812 4 Ping Chen . . . 17812 5 Bin Zhao . . . 17812 6 Wei Hu . . . 17812 7 Wenxian Lan . . . 17812 8 Xiaotian Tong . . . 17812 9 Houming Wu . . . 17812 10 Guohong Li . . . 17812 11 Chunyang Cao . . . 17812 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' . 17812 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'UHRF1, PHD, Histone H3, complex' . 17812 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17812 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 240 17812 '15N chemical shifts' 64 17812 '1H chemical shifts' 496 17812 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 3 . . 2012-02-15 2011-07-28 update BMRB 'update entry citation' 17812 2 . . 2011-09-09 2011-07-28 update author 'update chemcial shift table' 17812 1 . . 2011-09-01 2011-07-28 original author 'original release' 17812 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LGK 'BMRB Entry Tracking System' 17812 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17812 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21808299 _Citation.Full_citation . _Citation.Title 'Structural basis for site-specific reading of unmodified R2 of histone H3 tail by UHRF1 PHD finger.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Cell Res.' _Citation.Journal_name_full 'Cell research' _Citation.Journal_volume 21 _Citation.Journal_issue 9 _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 1379 _Citation.Page_last 1382 _Citation.Year 2011 _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 Chengkun Wang . . . 17812 1 2 Jie Shen . . . 17812 1 3 Zhongzheng Yang . . . 17812 1 4 Ping Chen . . . 17812 1 5 Bin Zhao . . . 17812 1 6 Wei Hu . . . 17812 1 7 Wenxian Lan . . . 17812 1 8 Xiaotian Tong . . . 17812 1 9 Houming Wu . . . 17812 1 10 Guohong Li . . . 17812 1 11 Chunyang Cao . . . 17812 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17812 _Assembly.ID 1 _Assembly.Name 'R2 of histone H3 tail by UHRF1 PHD finger' _Assembly.BMRB_code . _Assembly.Number_of_components 5 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 entity_1 1 $entity_1 A . yes native no no . . . 17812 1 2 entity_2 2 $entity_2 B . yes native no no . . . 17812 1 3 'ZINC ION_1' 3 $ZN C . no native no no . . . 17812 1 4 'ZINC ION_2' 3 $ZN D . no native no no . . . 17812 1 5 'ZINC ION_3' 3 $ZN E . no native no no . . . 17812 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 5 5 SG . 3 'ZINC ION_1' 3 ZN 1 1 ZN . . . . . . . . . . 17812 1 2 coordination single . 1 . 1 CYS 8 8 SG . 3 'ZINC ION_1' 3 ZN 1 1 ZN . . . . . . . . . . 17812 1 3 coordination single . 1 . 1 CYS 16 16 SG . 3 'ZINC ION_1' 3 ZN 1 1 ZN . . . . . . . . . . 17812 1 4 coordination single . 1 . 1 CYS 19 19 SG . 3 'ZINC ION_1' 3 ZN 1 1 ZN . . . . . . . . . . 17812 1 5 coordination single . 1 . 1 CYS 21 21 SG . 4 'ZINC ION_2' 3 ZN 1 1 ZN . . . . . . . . . . 17812 1 6 coordination single . 1 . 1 CYS 24 24 SG . 4 'ZINC ION_2' 3 ZN 1 1 ZN . . . . . . . . . . 17812 1 7 coordination single . 1 . 1 HIS 44 44 NE2 . 4 'ZINC ION_2' 3 ZN 1 1 ZN . . . . . . . . . . 17812 1 8 coordination single . 1 . 1 CYS 47 47 SG . 4 'ZINC ION_2' 3 ZN 1 1 ZN . . . . . . . . . . 17812 1 9 coordination single . 1 . 1 CYS 36 36 SG . 5 'ZINC ION_3' 3 ZN 1 1 ZN . . . . . . . . . . 17812 1 10 coordination single . 1 . 1 CYS 39 39 SG . 5 'ZINC ION_3' 3 ZN 1 1 ZN . . . . . . . . . . 17812 1 11 coordination single . 1 . 1 CYS 63 63 SG . 5 'ZINC ION_3' 3 ZN 1 1 ZN . . . . . . . . . . 17812 1 12 coordination single . 1 . 1 CYS 66 66 SG . 5 'ZINC ION_3' 3 ZN 1 1 ZN . . . . . . . . . . 17812 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 17812 _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 ; SGPSCKHCKDDVNRLCRVCA CHLCGGRQDPDKQLMCDECD MAFHIYCLDPPLSSVPSEDE WYCPECRND ; _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 69 _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 7849.913 _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 BMRB 17808 . E3_ubiquitin-protein_ligase_UHRF1 . . . . . 100.00 69 100.00 100.00 2.19e-41 . . . . 17812 1 2 no BMRB 17813 . entity_1 . . . . . 100.00 69 100.00 100.00 2.19e-41 . . . . 17812 1 3 no PDB 2LGG . "Structure Of Phd Domain Of Uhrf1 In Complex With H3 Peptide" . . . . . 100.00 69 100.00 100.00 2.19e-41 . . . . 17812 1 4 no PDB 2LGK . "Nmr Structure Of Uhrf1 Phd Domains In A Complex With Histone H3 Peptide" . . . . . 100.00 69 100.00 100.00 2.19e-41 . . . . 17812 1 5 no PDB 2LGL . "Nmr Structure Of The Uhrf1 Phd Domain" . . . . . 100.00 69 100.00 100.00 2.19e-41 . . . . 17812 1 6 no PDB 3ASK . "Structure Of Uhrf1 In Complex With Histone Tail" . . . . . 100.00 226 100.00 100.00 2.32e-42 . . . . 17812 1 7 no PDB 3ASL . "Structure Of Uhrf1 In Complex With Histone Tail" . . . . . 100.00 70 100.00 100.00 1.83e-41 . . . . 17812 1 8 no PDB 3SHB . "Crystal Structure Of Phd Domain Of Uhrf1" . . . . . 100.00 77 100.00 100.00 2.16e-41 . . . . 17812 1 9 no PDB 3SOU . "Structure Of Uhrf1 Phd Finger In Complex With Histone H3 1-9 Peptide" . . . . . 100.00 70 100.00 100.00 1.83e-41 . . . . 17812 1 10 no PDB 3SOW . "Structure Of Uhrf1 Phd Finger In Complex With Histone H3k4me3 1-9 Peptide" . . . . . 100.00 70 100.00 100.00 1.83e-41 . . . . 17812 1 11 no PDB 3SOX . "Structure Of Uhrf1 Phd Finger In The Free Form" . . . . . 100.00 70 100.00 100.00 1.83e-41 . . . . 17812 1 12 no PDB 3T6R . "Structure Of Uhrf1 In Complex With Unmodified H3 N-terminal Tail" . . . . . 95.65 72 100.00 100.00 2.47e-39 . . . . 17812 1 13 no PDB 3ZVY . "Phd Finger Of Human Uhrf1 In Complex With Unmodified Histone H3 N-Terminal Tail" . . . . . 100.00 72 100.00 100.00 1.46e-41 . . . . 17812 1 14 no PDB 3ZVZ . "Phd Finger Of Human Uhrf1" . . . . . 76.81 57 100.00 100.00 1.23e-29 . . . . 17812 1 15 no PDB 4GY5 . "Crystal Structure Of The Tandem Tudor Domain And Plant Homeodomain Of Uhrf1 With Histone H3k9me3" . . . . . 100.00 241 100.00 100.00 4.92e-42 . . . . 17812 1 16 no DBJ BAF36719 . "hNP95 [Homo sapiens]" . . . . . 100.00 793 100.00 100.00 1.07e-40 . . . . 17812 1 17 no DBJ BAF36720 . "hNP95 [Homo sapiens]" . . . . . 100.00 793 100.00 100.00 1.07e-40 . . . . 17812 1 18 no DBJ BAF82078 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 793 100.00 100.00 9.97e-41 . . . . 17812 1 19 no DBJ BAG37156 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 793 100.00 100.00 9.87e-41 . . . . 17812 1 20 no GB AAF28469 . "transcription factor ICBP90 [Homo sapiens]" . . . . . 100.00 793 100.00 100.00 1.03e-40 . . . . 17812 1 21 no GB AAI13876 . "Ubiquitin-like with PHD and ring finger domains 1 [Homo sapiens]" . . . . . 100.00 806 100.00 100.00 1.12e-40 . . . . 17812 1 22 no GB AAK55744 . "nuclear zinc finger protein Np95 [Homo sapiens]" . . . . . 100.00 793 100.00 100.00 1.07e-40 . . . . 17812 1 23 no GB AAV40831 . "ubiquitin-like, containing PHD and RING finger domains, 1 [Homo sapiens]" . . . . . 100.00 793 100.00 100.00 1.07e-40 . . . . 17812 1 24 no GB ABQ59043 . "UHRF1 protein [Homo sapiens]" . . . . . 100.00 793 100.00 100.00 1.07e-40 . . . . 17812 1 25 no REF NP_001041666 . "E3 ubiquitin-protein ligase UHRF1 isoform 1 [Homo sapiens]" . . . . . 100.00 793 100.00 100.00 1.07e-40 . . . . 17812 1 26 no REF NP_001276979 . "E3 ubiquitin-protein ligase UHRF1 isoform 1 [Homo sapiens]" . . . . . 100.00 793 100.00 100.00 1.07e-40 . . . . 17812 1 27 no REF NP_001276980 . "E3 ubiquitin-protein ligase UHRF1 isoform 1 [Homo sapiens]" . . . . . 100.00 793 100.00 100.00 1.07e-40 . . . . 17812 1 28 no REF NP_001276981 . "E3 ubiquitin-protein ligase UHRF1 isoform 1 [Homo sapiens]" . . . . . 100.00 793 100.00 100.00 1.07e-40 . . . . 17812 1 29 no REF NP_037414 . "E3 ubiquitin-protein ligase UHRF1 isoform 2 [Homo sapiens]" . . . . . 100.00 806 100.00 100.00 9.76e-41 . . . . 17812 1 30 no SP Q96T88 . "RecName: Full=E3 ubiquitin-protein ligase UHRF1; AltName: Full=Inverted CCAAT box-binding protein of 90 kDa; AltName: Full=Nucl" . . . . . 100.00 793 100.00 100.00 1.07e-40 . . . . 17812 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 . SER . 17812 1 2 . GLY . 17812 1 3 . PRO . 17812 1 4 . SER . 17812 1 5 . CYS . 17812 1 6 . LYS . 17812 1 7 . HIS . 17812 1 8 . CYS . 17812 1 9 . LYS . 17812 1 10 . ASP . 17812 1 11 . ASP . 17812 1 12 . VAL . 17812 1 13 . ASN . 17812 1 14 . ARG . 17812 1 15 . LEU . 17812 1 16 . CYS . 17812 1 17 . ARG . 17812 1 18 . VAL . 17812 1 19 . CYS . 17812 1 20 . ALA . 17812 1 21 . CYS . 17812 1 22 . HIS . 17812 1 23 . LEU . 17812 1 24 . CYS . 17812 1 25 . GLY . 17812 1 26 . GLY . 17812 1 27 . ARG . 17812 1 28 . GLN . 17812 1 29 . ASP . 17812 1 30 . PRO . 17812 1 31 . ASP . 17812 1 32 . LYS . 17812 1 33 . GLN . 17812 1 34 . LEU . 17812 1 35 . MET . 17812 1 36 . CYS . 17812 1 37 . ASP . 17812 1 38 . GLU . 17812 1 39 . CYS . 17812 1 40 . ASP . 17812 1 41 . MET . 17812 1 42 . ALA . 17812 1 43 . PHE . 17812 1 44 . HIS . 17812 1 45 . ILE . 17812 1 46 . TYR . 17812 1 47 . CYS . 17812 1 48 . LEU . 17812 1 49 . ASP . 17812 1 50 . PRO . 17812 1 51 . PRO . 17812 1 52 . LEU . 17812 1 53 . SER . 17812 1 54 . SER . 17812 1 55 . VAL . 17812 1 56 . PRO . 17812 1 57 . SER . 17812 1 58 . GLU . 17812 1 59 . ASP . 17812 1 60 . GLU . 17812 1 61 . TRP . 17812 1 62 . TYR . 17812 1 63 . CYS . 17812 1 64 . PRO . 17812 1 65 . GLU . 17812 1 66 . CYS . 17812 1 67 . ARG . 17812 1 68 . ASN . 17812 1 69 . ASP . 17812 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 . SER 1 1 17812 1 . GLY 2 2 17812 1 . PRO 3 3 17812 1 . SER 4 4 17812 1 . CYS 5 5 17812 1 . LYS 6 6 17812 1 . HIS 7 7 17812 1 . CYS 8 8 17812 1 . LYS 9 9 17812 1 . ASP 10 10 17812 1 . ASP 11 11 17812 1 . VAL 12 12 17812 1 . ASN 13 13 17812 1 . ARG 14 14 17812 1 . LEU 15 15 17812 1 . CYS 16 16 17812 1 . ARG 17 17 17812 1 . VAL 18 18 17812 1 . CYS 19 19 17812 1 . ALA 20 20 17812 1 . CYS 21 21 17812 1 . HIS 22 22 17812 1 . LEU 23 23 17812 1 . CYS 24 24 17812 1 . GLY 25 25 17812 1 . GLY 26 26 17812 1 . ARG 27 27 17812 1 . GLN 28 28 17812 1 . ASP 29 29 17812 1 . PRO 30 30 17812 1 . ASP 31 31 17812 1 . LYS 32 32 17812 1 . GLN 33 33 17812 1 . LEU 34 34 17812 1 . MET 35 35 17812 1 . CYS 36 36 17812 1 . ASP 37 37 17812 1 . GLU 38 38 17812 1 . CYS 39 39 17812 1 . ASP 40 40 17812 1 . MET 41 41 17812 1 . ALA 42 42 17812 1 . PHE 43 43 17812 1 . HIS 44 44 17812 1 . ILE 45 45 17812 1 . TYR 46 46 17812 1 . CYS 47 47 17812 1 . LEU 48 48 17812 1 . ASP 49 49 17812 1 . PRO 50 50 17812 1 . PRO 51 51 17812 1 . LEU 52 52 17812 1 . SER 53 53 17812 1 . SER 54 54 17812 1 . VAL 55 55 17812 1 . PRO 56 56 17812 1 . SER 57 57 17812 1 . GLU 58 58 17812 1 . ASP 59 59 17812 1 . GLU 60 60 17812 1 . TRP 61 61 17812 1 . TYR 62 62 17812 1 . CYS 63 63 17812 1 . PRO 64 64 17812 1 . GLU 65 65 17812 1 . CYS 66 66 17812 1 . ARG 67 67 17812 1 . ASN 68 68 17812 1 . ASP 69 69 17812 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 17812 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ARTKQTARXSTG _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1350.580 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 17812 2 2 . ARG . 17812 2 3 . THR . 17812 2 4 . LYS . 17812 2 5 . GLN . 17812 2 6 . THR . 17812 2 7 . ALA . 17812 2 8 . ARG . 17812 2 9 . M3L . 17812 2 10 . SER . 17812 2 11 . THR . 17812 2 12 . GLY . 17812 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 17812 2 . ARG 2 2 17812 2 . THR 3 3 17812 2 . LYS 4 4 17812 2 . GLN 5 5 17812 2 . THR 6 6 17812 2 . ALA 7 7 17812 2 . ARG 8 8 17812 2 . M3L 9 9 17812 2 . SER 10 10 17812 2 . THR 11 11 17812 2 . GLY 12 12 17812 2 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 17812 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 17812 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 17812 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17812 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17812 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 17812 _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 . . . . . . . . . . . . . . . . pETduet . . . . . . 17812 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17812 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_M3L _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_M3L _Chem_comp.Entry_ID 17812 _Chem_comp.ID M3L _Chem_comp.Provenance . _Chem_comp.Name N-TRIMETHYLLYSINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code M3L _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code M3L _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LYS _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H21 N2 O2' _Chem_comp.Formula_weight 189.275 _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 1IRV _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Aug 17 16:50:14 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C[N+](C)(C)CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 17812 M3L C[N+](C)(C)CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17812 M3L C[N+](C)(C)CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 17812 M3L C[N+](C)(C)CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 17812 M3L InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1 InChI InChI 1.03 17812 M3L MXNRLFUSFKVQSK-QMMMGPOBSA-O InChIKey InChI 1.03 17812 M3L O=C(O)C(N)CCCC[N+](C)(C)C SMILES ACDLabs 10.04 17812 M3L 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 [(5S)-5-amino-6-hydroxy-6-oxo-hexyl]-trimethyl-azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17812 M3L N-[(5S)-5-amino-5-carboxypentyl]-N,N-dimethylmethanaminium 'SYSTEMATIC NAME' ACDLabs 10.04 17812 M3L 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 N . N . . N . . N 0 . . . . no no . . . . -2.814 . 12.539 . 13.256 . 2.673 -1.806 -0.237 1 . 17812 M3L CA . CA . . C . . S 0 . . . . no no . . . . -3.102 . 11.614 . 14.365 . 2.588 -0.365 -0.509 2 . 17812 M3L CB . CB . . C . . N 0 . . . . no no . . . . -4.189 . 12.119 . 15.335 . 1.322 0.202 0.136 3 . 17812 M3L CG . CG . . C . . N 0 . . . . no no . . . . -3.880 . 13.549 . 15.831 . 0.090 -0.410 -0.535 4 . 17812 M3L CD . CD . . C . . N 0 . . . . no no . . . . -4.441 . 13.558 . 17.321 . -1.176 0.157 0.110 5 . 17812 M3L CE . CE . . C . . N 0 . . . . no no . . . . -3.694 . 14.657 . 18.071 . -2.408 -0.455 -0.560 6 . 17812 M3L NZ . NZ . . N . . N 1 . . . . no no . . . . -4.572 . 15.283 . 19.112 . -3.623 0.090 0.059 7 . 17812 M3L C . C . . C . . N 0 . . . . no no . . . . -3.379 . 10.187 . 13.922 . 3.798 0.327 0.065 8 . 17812 M3L O . O . . O . . N 0 . . . . no no . . . . -3.248 . 9.276 . 14.755 . 4.447 -0.211 0.930 9 . 17812 M3L OXT . OXT . . O . . N 0 . . . . no yes . . . . -3.767 . 10.077 . 12.705 . 4.153 1.541 -0.384 10 . 17812 M3L CM1 . CM1 . . C . . N 0 . . . . no no . . . . -4.397 . 14.369 . 20.286 . -3.648 1.549 -0.111 11 . 17812 M3L CM2 . CM2 . . C . . N 0 . . . . no no . . . . -4.155 . 16.639 . 19.590 . -3.632 -0.237 1.491 12 . 17812 M3L CM3 . CM3 . . C . . N 0 . . . . no no . . . . -5.970 . 15.303 . 18.583 . -4.806 -0.498 -0.585 13 . 17812 M3L H . H . . H . . N 0 . . . . no no . . . . -2.094 . 12.204 . 12.614 . 2.704 -1.910 0.766 14 . 17812 M3L H2 . H2 . . H . . N 0 . . . . no yes . . . . -2.573 . 13.463 . 13.613 . 1.802 -2.211 -0.544 15 . 17812 M3L HA . HA . . H . . N 0 . . . . no no . . . . -2.146 . 11.591 . 14.939 . 2.553 -0.200 -1.586 16 . 17812 M3L HB2 . HB2 . . H . . N 0 . . . . no no . . . . -5.204 . 12.054 . 14.880 . 1.304 1.285 0.010 17 . 17812 M3L HB3 . HB3 . . H . . N 0 . . . . no no . . . . -4.337 . 11.414 . 16.186 . 1.315 -0.040 1.198 18 . 17812 M3L HG2 . HG2 . . H . . N 0 . . . . no no . . . . -2.809 . 13.847 . 15.739 . 0.109 -1.492 -0.409 19 . 17812 M3L HG3 . HG3 . . H . . N 0 . . . . no no . . . . -4.284 . 14.359 . 15.181 . 0.097 -0.167 -1.598 20 . 17812 M3L HD2 . HD2 . . H . . N 0 . . . . no no . . . . -5.549 . 13.668 . 17.371 . -1.194 1.240 -0.016 21 . 17812 M3L HD3 . HD3 . . H . . N 0 . . . . no no . . . . -4.374 . 12.563 . 17.820 . -1.182 -0.085 1.173 22 . 17812 M3L HE2 . HE2 . . H . . N 0 . . . . no no . . . . -2.739 . 14.282 . 18.507 . -2.389 -1.537 -0.435 23 . 17812 M3L HE3 . HE3 . . H . . N 0 . . . . no no . . . . -3.272 . 15.418 . 17.374 . -2.401 -0.212 -1.623 24 . 17812 M3L HXT . HXT . . H . . N 0 . . . . no yes . . . . -3.940 . 9.184 . 12.428 . 4.929 1.985 -0.016 25 . 17812 M3L HM11 . HM11 . . H . . N 0 . . . . no no . . . . -5.050 . 14.834 . 21.060 . -2.771 1.985 0.367 26 . 17812 M3L HM12 . HM12 . . H . . N 0 . . . . no no . . . . -4.612 . 13.295 . 20.077 . -3.641 1.791 -1.173 27 . 17812 M3L HM13 . HM13 . . H . . N 0 . . . . no no . . . . -3.339 . 14.210 . 20.601 . -4.550 1.953 0.349 28 . 17812 M3L HM21 . HM21 . . H . . N 0 . . . . no no . . . . -4.808 . 17.104 . 20.364 . -4.534 0.167 1.950 29 . 17812 M3L HM22 . HM22 . . H . . N 0 . . . . no no . . . . -3.101 . 16.605 . 19.953 . -3.614 -1.320 1.616 30 . 17812 M3L HM23 . HM23 . . H . . N 0 . . . . no no . . . . -4.045 . 17.329 . 18.721 . -2.755 0.199 1.968 31 . 17812 M3L HM31 . HM31 . . H . . N 0 . . . . no no . . . . -6.623 . 15.768 . 19.357 . -4.799 -0.255 -1.648 32 . 17812 M3L HM32 . HM32 . . H . . N 0 . . . . no no . . . . -6.049 . 15.806 . 17.591 . -4.788 -1.581 -0.459 33 . 17812 M3L HM33 . HM33 . . H . . N 0 . . . . no no . . . . -6.326 . 14.295 . 18.266 . -5.708 -0.094 -0.126 34 . 17812 M3L 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 . SING N CA no N 1 . 17812 M3L 2 . SING N H no N 2 . 17812 M3L 3 . SING N H2 no N 3 . 17812 M3L 4 . SING CA CB no N 4 . 17812 M3L 5 . SING CA C no N 5 . 17812 M3L 6 . SING CA HA no N 6 . 17812 M3L 7 . SING CB CG no N 7 . 17812 M3L 8 . SING CB HB2 no N 8 . 17812 M3L 9 . SING CB HB3 no N 9 . 17812 M3L 10 . SING CG CD no N 10 . 17812 M3L 11 . SING CG HG2 no N 11 . 17812 M3L 12 . SING CG HG3 no N 12 . 17812 M3L 13 . SING CD CE no N 13 . 17812 M3L 14 . SING CD HD2 no N 14 . 17812 M3L 15 . SING CD HD3 no N 15 . 17812 M3L 16 . SING CE NZ no N 16 . 17812 M3L 17 . SING CE HE2 no N 17 . 17812 M3L 18 . SING CE HE3 no N 18 . 17812 M3L 19 . SING NZ CM1 no N 19 . 17812 M3L 20 . SING NZ CM2 no N 20 . 17812 M3L 21 . SING NZ CM3 no N 21 . 17812 M3L 22 . DOUB C O no N 22 . 17812 M3L 23 . SING C OXT no N 23 . 17812 M3L 24 . SING OXT HXT no N 24 . 17812 M3L 25 . SING CM1 HM11 no N 25 . 17812 M3L 26 . SING CM1 HM12 no N 26 . 17812 M3L 27 . SING CM1 HM13 no N 27 . 17812 M3L 28 . SING CM2 HM21 no N 28 . 17812 M3L 29 . SING CM2 HM22 no N 29 . 17812 M3L 30 . SING CM2 HM23 no N 30 . 17812 M3L 31 . SING CM3 HM31 no N 31 . 17812 M3L 32 . SING CM3 HM32 no N 32 . 17812 M3L 33 . SING CM3 HM33 no N 33 . 17812 M3L stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 17812 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Aug 17 17:12:20 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 17812 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 17812 ZN [Zn++] SMILES CACTVS 3.341 17812 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 17812 ZN [Zn+2] SMILES ACDLabs 10.04 17812 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 17812 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17812 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 17812 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17812 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 17812 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17812 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1.5 . . mM . . . . 17812 1 2 entity_2 'natural abundance' . . 2 $entity_2 . . 1.8 . . mM . . . . 17812 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17812 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17812 1 5 KH2PO4 'natural abundance' . . . . . . 2 . . mM . . . . 17812 1 6 Na2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 17812 1 7 KCl 'natural abundance' . . . . . . 2.7 . . mM . . . . 17812 1 8 NaCl 'natural abundance' . . . . . . 137 . . mM . . . . 17812 1 9 DTT 'natural abundance' . . . . . . 3 . . mM . . . . 17812 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 17812 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 17812 1 pH 7.0 . pH 17812 1 pressure 1 . atm 17812 1 temperature 293.13 . K 17812 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17812 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.19 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 17812 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17812 1 'structure solution' 17812 1 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 17812 _Software.ID 2 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 17812 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17812 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17812 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17812 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17812 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17812 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17812 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17812 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17812 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 17812 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 17812 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 17812 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17812 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17812 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17812 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17812 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17812 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17812 1 7 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17812 1 8 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17812 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17812 1 10 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17812 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17812 1 12 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17812 1 13 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17812 1 14 '3D edited 15N/13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17812 1 15 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17812 1 16 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17812 1 17 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17812 1 stop_ 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 17812 _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 . . . . . . . . . 17812 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17812 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17812 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 17812 _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 1 '2D 1H-15N HSQC' . . . 17812 1 2 '2D 1H-13C HSQC aliphatic' . . . 17812 1 3 '2D 1H-13C HSQC aromatic' . . . 17812 1 4 '3D HNCO' . . . 17812 1 5 '3D HNCA' . . . 17812 1 6 '3D HN(CO)CA' . . . 17812 1 7 '3D HNCACB' . . . 17812 1 8 '3D CBCA(CO)NH' . . . 17812 1 9 '3D HCCH-TOCSY' . . . 17812 1 10 '3D HCCH-COSY' . . . 17812 1 15 '2D 1H-1H COSY' . . . 17812 1 17 '2D 1H-1H TOCSY' . . . 17812 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 . 2 2 1 1 ALA HA H 1 4.042 0.000 . 1 . . . . 1 ALA HA . 17812 1 2 . 2 2 1 1 ALA HB1 H 1 1.098 0.187 . 1 . . . . 1 ALA MB . 17812 1 3 . 2 2 1 1 ALA HB2 H 1 1.098 0.187 . 1 . . . . 1 ALA MB . 17812 1 4 . 2 2 1 1 ALA HB3 H 1 1.098 0.187 . 1 . . . . 1 ALA MB . 17812 1 5 . 2 2 2 2 ARG H H 1 9.893 0.007 . 1 . . . . 2 ARG H . 17812 1 6 . 2 2 2 2 ARG HA H 1 4.063 0.007 . 1 . . . . 2 ARG HA . 17812 1 7 . 2 2 2 2 ARG HB2 H 1 1.768 0.000 . 2 . . . . 2 ARG HB2 . 17812 1 8 . 2 2 2 2 ARG HB3 H 1 1.720 0.003 . 2 . . . . 2 ARG HB3 . 17812 1 9 . 2 2 2 2 ARG HG2 H 1 1.346 0.089 . 2 . . . . 2 ARG HG2 . 17812 1 10 . 2 2 2 2 ARG HG3 H 1 1.346 0.011 . 2 . . . . 2 ARG HG3 . 17812 1 11 . 2 2 2 2 ARG HD2 H 1 3.652 0.002 . 2 . . . . 2 ARG HD2 . 17812 1 12 . 2 2 2 2 ARG HD3 H 1 3.652 0.002 . 2 . . . . 2 ARG HD3 . 17812 1 13 . 2 2 2 2 ARG HE H 1 7.117 0.000 . 1 . . . . 2 ARG HE . 17812 1 14 . 2 2 3 3 THR H H 1 7.911 0.010 . 1 . . . . 3 THR H . 17812 1 15 . 2 2 3 3 THR HA H 1 5.442 0.044 . 1 . . . . 3 THR HA . 17812 1 16 . 2 2 3 3 THR HB H 1 4.151 0.000 . 1 . . . . 3 THR HB . 17812 1 17 . 2 2 3 3 THR HG1 H 1 4.537 0.000 . 1 . . . . 3 THR HG1 . 17812 1 18 . 2 2 3 3 THR HG21 H 1 0.862 0.118 . 1 . . . . 3 THR MG . 17812 1 19 . 2 2 3 3 THR HG22 H 1 0.862 0.118 . 1 . . . . 3 THR MG . 17812 1 20 . 2 2 3 3 THR HG23 H 1 0.862 0.118 . 1 . . . . 3 THR MG . 17812 1 21 . 2 2 4 4 LYS H H 1 8.083 0.015 . 1 . . . . 4 LYS H . 17812 1 22 . 2 2 4 4 LYS HA H 1 4.327 0.016 . 1 . . . . 4 LYS HA . 17812 1 23 . 2 2 4 4 LYS HB2 H 1 1.725 0.017 . 2 . . . . 4 LYS HB2 . 17812 1 24 . 2 2 4 4 LYS HB3 H 1 1.841 0.019 . 2 . . . . 4 LYS HB3 . 17812 1 25 . 2 2 4 4 LYS HG2 H 1 1.648 0.012 . 2 . . . . 4 LYS HG2 . 17812 1 26 . 2 2 4 4 LYS HG3 H 1 1.648 0.012 . 2 . . . . 4 LYS HG3 . 17812 1 27 . 2 2 4 4 LYS HD2 H 1 1.372 0.051 . 2 . . . . 4 LYS HD2 . 17812 1 28 . 2 2 4 4 LYS HD3 H 1 1.372 0.051 . 2 . . . . 4 LYS HD3 . 17812 1 29 . 2 2 4 4 LYS HE2 H 1 3.223 0.028 . 2 . . . . 4 LYS HE2 . 17812 1 30 . 2 2 4 4 LYS HE3 H 1 3.095 0.018 . 2 . . . . 4 LYS HE3 . 17812 1 31 . 2 2 5 5 GLN H H 1 7.300 0.008 . 1 . . . . 5 GLN H . 17812 1 32 . 2 2 5 5 GLN HA H 1 4.114 0.032 . 1 . . . . 5 GLN HA . 17812 1 33 . 2 2 5 5 GLN HB2 H 1 1.806 0.057 . 2 . . . . 5 GLN HB2 . 17812 1 34 . 2 2 5 5 GLN HB3 H 1 1.720 0.085 . 2 . . . . 5 GLN HB3 . 17812 1 35 . 2 2 5 5 GLN HG2 H 1 2.304 0.012 . 2 . . . . 5 GLN HG2 . 17812 1 36 . 2 2 5 5 GLN HG3 H 1 2.304 0.009 . 2 . . . . 5 GLN HG3 . 17812 1 37 . 2 2 5 5 GLN HE21 H 1 6.864 0.010 . 1 . . . . 5 GLN HE21 . 17812 1 38 . 2 2 5 5 GLN HE22 H 1 7.620 0.041 . 1 . . . . 5 GLN HE22 . 17812 1 39 . 2 2 6 6 THR H H 1 8.042 0.004 . 1 . . . . 6 THR H . 17812 1 40 . 2 2 6 6 THR HA H 1 4.253 0.004 . 1 . . . . 6 THR HA . 17812 1 41 . 2 2 6 6 THR HB H 1 3.841 0.002 . 1 . . . . 6 THR HB . 17812 1 42 . 2 2 6 6 THR HG21 H 1 1.393 0.007 . 1 . . . . 6 THR MG . 17812 1 43 . 2 2 6 6 THR HG22 H 1 1.393 0.007 . 1 . . . . 6 THR MG . 17812 1 44 . 2 2 6 6 THR HG23 H 1 1.393 0.007 . 1 . . . . 6 THR MG . 17812 1 45 . 2 2 7 7 ALA H H 1 9.030 0.049 . 1 . . . . 7 ALA H . 17812 1 46 . 2 2 7 7 ALA HB1 H 1 1.364 0.000 . 1 . . . . 7 ALA MB . 17812 1 47 . 2 2 7 7 ALA HB2 H 1 1.364 0.000 . 1 . . . . 7 ALA MB . 17812 1 48 . 2 2 7 7 ALA HB3 H 1 1.364 0.000 . 1 . . . . 7 ALA MB . 17812 1 49 . 2 2 8 8 ARG H H 1 7.848 0.001 . 1 . . . . 8 ARG H . 17812 1 50 . 2 2 8 8 ARG HA H 1 4.189 0.000 . 1 . . . . 8 ARG HA . 17812 1 51 . 2 2 8 8 ARG HB2 H 1 1.708 0.000 . 2 . . . . 8 ARG HB2 . 17812 1 52 . 2 2 8 8 ARG HB3 H 1 1.862 0.016 . 2 . . . . 8 ARG HB3 . 17812 1 53 . 2 2 8 8 ARG HG2 H 1 1.375 0.000 . 2 . . . . 8 ARG HG2 . 17812 1 54 . 2 2 8 8 ARG HG3 H 1 1.435 0.037 . 2 . . . . 8 ARG HG3 . 17812 1 55 . 2 2 8 8 ARG HD2 H 1 2.911 0.052 . 2 . . . . 8 ARG HD2 . 17812 1 56 . 2 2 8 8 ARG HD3 H 1 2.911 0.052 . 2 . . . . 8 ARG HD3 . 17812 1 57 . 2 2 9 9 M3L H H 1 8.068 0.002 . 1 . . . . 9 M3L H . 17812 1 58 . 2 2 9 9 M3L HA H 1 4.150 0.000 . 1 . . . . 9 M3L HA . 17812 1 59 . 2 2 9 9 M3L HB2 H 1 1.756 0.027 . 2 . . . . 9 M3L HB2 . 17812 1 60 . 2 2 9 9 M3L HB3 H 1 1.756 0.027 . 2 . . . . 9 M3L HB3 . 17812 1 61 . 2 2 9 9 M3L HD2 H 1 1.546 0.000 . 2 . . . . 9 M3L HD2 . 17812 1 62 . 2 2 9 9 M3L HD3 H 1 1.546 0.000 . 2 . . . . 9 M3L HD3 . 17812 1 63 . 2 2 9 9 M3L HE2 H 1 3.213 0.000 . 2 . . . . 9 M3L HE2 . 17812 1 64 . 2 2 9 9 M3L HE3 H 1 3.213 0.000 . 2 . . . . 9 M3L HE3 . 17812 1 65 . 2 2 9 9 M3L HG2 H 1 1.603 0.084 . 2 . . . . 9 M3L HG2 . 17812 1 66 . 2 2 9 9 M3L HG3 H 1 1.603 0.018 . 2 . . . . 9 M3L HG3 . 17812 1 67 . 2 2 10 10 SER HA H 1 4.487 0.002 . 1 . . . . 10 SER HA . 17812 1 68 . 2 2 10 10 SER HB2 H 1 3.628 0.000 . 2 . . . . 10 SER HB2 . 17812 1 69 . 2 2 10 10 SER HB3 H 1 3.723 0.000 . 2 . . . . 10 SER HB3 . 17812 1 70 . 2 2 11 11 THR H H 1 8.233 0.006 . 1 . . . . 11 THR H . 17812 1 71 . 2 2 11 11 THR HA H 1 4.437 0.010 . 1 . . . . 11 THR HA . 17812 1 72 . 2 2 11 11 THR HB H 1 4.282 0.003 . 1 . . . . 11 THR HB . 17812 1 73 . 2 2 11 11 THR HG21 H 1 1.308 0.084 . 1 . . . . 11 THR MG . 17812 1 74 . 2 2 11 11 THR HG22 H 1 1.308 0.084 . 1 . . . . 11 THR MG . 17812 1 75 . 2 2 11 11 THR HG23 H 1 1.308 0.084 . 1 . . . . 11 THR MG . 17812 1 76 . 2 2 12 12 GLY H H 1 8.157 0.000 . 1 . . . . 12 GLY H . 17812 1 77 . 2 2 12 12 GLY HA2 H 1 3.794 0.000 . 2 . . . . 12 GLY HA2 . 17812 1 78 . 2 2 12 12 GLY HA3 H 1 3.794 0.000 . 2 . . . . 12 GLY HA3 . 17812 1 79 . 1 1 1 1 SER H H 1 8.191 0.019 . 1 . . . A 311 SER H . 17812 1 80 . 1 1 1 1 SER HA H 1 4.458 0.001 . 1 . . . A 311 SER HA . 17812 1 81 . 1 1 1 1 SER HB2 H 1 3.850 0.009 . 2 . . . A 311 SER HB2 . 17812 1 82 . 1 1 1 1 SER HB3 H 1 3.850 0.009 . 2 . . . A 311 SER HB3 . 17812 1 83 . 1 1 1 1 SER C C 13 174.207 0.000 . 1 . . . A 311 SER C . 17812 1 84 . 1 1 1 1 SER CA C 13 58.209 0.108 . 1 . . . A 311 SER CA . 17812 1 85 . 1 1 1 1 SER CB C 13 63.879 0.138 . 1 . . . A 311 SER CB . 17812 1 86 . 1 1 1 1 SER N N 15 117.679 0.954 . 1 . . . A 311 SER N . 17812 1 87 . 1 1 2 2 GLY H H 1 7.809 0.025 . 1 . . . A 312 GLY H . 17812 1 88 . 1 1 2 2 GLY HA2 H 1 4.046 0.003 . 2 . . . A 312 GLY HA2 . 17812 1 89 . 1 1 2 2 GLY HA3 H 1 4.046 0.003 . 2 . . . A 312 GLY HA3 . 17812 1 90 . 1 1 2 2 GLY CA C 13 44.546 0.054 . 1 . . . A 312 GLY CA . 17812 1 91 . 1 1 2 2 GLY N N 15 110.352 0.027 . 1 . . . A 312 GLY N . 17812 1 92 . 1 1 3 3 PRO HA H 1 4.433 0.005 . 1 . . . A 313 PRO HA . 17812 1 93 . 1 1 3 3 PRO HB2 H 1 1.967 0.019 . 2 . . . A 313 PRO HB2 . 17812 1 94 . 1 1 3 3 PRO HB3 H 1 1.967 0.019 . 2 . . . A 313 PRO HB3 . 17812 1 95 . 1 1 3 3 PRO HG2 H 1 1.827 0.000 . 2 . . . A 313 PRO HG2 . 17812 1 96 . 1 1 3 3 PRO HG3 H 1 1.679 0.007 . 2 . . . A 313 PRO HG3 . 17812 1 97 . 1 1 3 3 PRO HD2 H 1 3.595 0.008 . 2 . . . A 313 PRO HD2 . 17812 1 98 . 1 1 3 3 PRO HD3 H 1 3.595 0.008 . 2 . . . A 313 PRO HD3 . 17812 1 99 . 1 1 3 3 PRO CA C 13 62.527 0.071 . 1 . . . A 313 PRO CA . 17812 1 100 . 1 1 3 3 PRO CB C 13 31.680 0.038 . 1 . . . A 313 PRO CB . 17812 1 101 . 1 1 3 3 PRO CD C 13 49.839 0.182 . 1 . . . A 313 PRO CD . 17812 1 102 . 1 1 4 4 SER H H 1 10.435 0.027 . 1 . . . A 314 SER H . 17812 1 103 . 1 1 4 4 SER HA H 1 4.331 0.012 . 1 . . . A 314 SER HA . 17812 1 104 . 1 1 4 4 SER HB2 H 1 3.920 0.008 . 2 . . . A 314 SER HB2 . 17812 1 105 . 1 1 4 4 SER HB3 H 1 3.920 0.008 . 2 . . . A 314 SER HB3 . 17812 1 106 . 1 1 4 4 SER C C 13 174.789 0.000 . 1 . . . A 314 SER C . 17812 1 107 . 1 1 4 4 SER CA C 13 60.627 0.387 . 1 . . . A 314 SER CA . 17812 1 108 . 1 1 4 4 SER CB C 13 63.925 0.600 . 1 . . . A 314 SER CB . 17812 1 109 . 1 1 4 4 SER N N 15 120.711 0.051 . 1 . . . A 314 SER N . 17812 1 110 . 1 1 5 5 CYS H H 1 9.159 0.025 . 1 . . . A 315 CYS H . 17812 1 111 . 1 1 5 5 CYS HA H 1 4.698 0.006 . 1 . . . A 315 CYS HA . 17812 1 112 . 1 1 5 5 CYS HB2 H 1 3.348 0.009 . 2 . . . A 315 CYS HB2 . 17812 1 113 . 1 1 5 5 CYS HB3 H 1 2.304 0.008 . 2 . . . A 315 CYS HB3 . 17812 1 114 . 1 1 5 5 CYS C C 13 176.852 0.000 . 1 . . . A 315 CYS C . 17812 1 115 . 1 1 5 5 CYS CA C 13 58.281 0.163 . 1 . . . A 315 CYS CA . 17812 1 116 . 1 1 5 5 CYS CB C 13 32.487 0.112 . 1 . . . A 315 CYS CB . 17812 1 117 . 1 1 5 5 CYS N N 15 125.240 0.027 . 1 . . . A 315 CYS N . 17812 1 118 . 1 1 6 6 LYS H H 1 8.951 0.023 . 1 . . . A 316 LYS H . 17812 1 119 . 1 1 6 6 LYS HA H 1 4.005 0.008 . 1 . . . A 316 LYS HA . 17812 1 120 . 1 1 6 6 LYS HB2 H 1 1.804 0.018 . 2 . . . A 316 LYS HB2 . 17812 1 121 . 1 1 6 6 LYS HB3 H 1 1.709 0.014 . 2 . . . A 316 LYS HB3 . 17812 1 122 . 1 1 6 6 LYS HG2 H 1 1.338 0.019 . 2 . . . A 316 LYS HG2 . 17812 1 123 . 1 1 6 6 LYS HG3 H 1 1.102 0.008 . 2 . . . A 316 LYS HG3 . 17812 1 124 . 1 1 6 6 LYS HD2 H 1 1.590 0.010 . 2 . . . A 316 LYS HD2 . 17812 1 125 . 1 1 6 6 LYS HD3 H 1 1.590 0.010 . 2 . . . A 316 LYS HD3 . 17812 1 126 . 1 1 6 6 LYS HE2 H 1 2.954 0.012 . 2 . . . A 316 LYS HE2 . 17812 1 127 . 1 1 6 6 LYS HE3 H 1 2.954 0.012 . 2 . . . A 316 LYS HE3 . 17812 1 128 . 1 1 6 6 LYS C C 13 176.341 0.000 . 1 . . . A 316 LYS C . 17812 1 129 . 1 1 6 6 LYS CA C 13 58.026 0.145 . 1 . . . A 316 LYS CA . 17812 1 130 . 1 1 6 6 LYS CB C 13 32.116 0.204 . 1 . . . A 316 LYS CB . 17812 1 131 . 1 1 6 6 LYS CG C 13 24.632 0.156 . 1 . . . A 316 LYS CG . 17812 1 132 . 1 1 6 6 LYS CD C 13 29.348 0.157 . 1 . . . A 316 LYS CD . 17812 1 133 . 1 1 6 6 LYS CE C 13 42.237 0.064 . 1 . . . A 316 LYS CE . 17812 1 134 . 1 1 6 6 LYS N N 15 127.250 0.055 . 1 . . . A 316 LYS N . 17812 1 135 . 1 1 7 7 HIS H H 1 8.882 0.029 . 1 . . . A 317 HIS H . 17812 1 136 . 1 1 7 7 HIS HA H 1 4.367 0.006 . 1 . . . A 317 HIS HA . 17812 1 137 . 1 1 7 7 HIS HB2 H 1 3.157 0.016 . 2 . . . A 317 HIS HB2 . 17812 1 138 . 1 1 7 7 HIS HB3 H 1 3.212 0.006 . 2 . . . A 317 HIS HB3 . 17812 1 139 . 1 1 7 7 HIS C C 13 176.348 0.000 . 1 . . . A 317 HIS C . 17812 1 140 . 1 1 7 7 HIS CA C 13 59.351 0.112 . 1 . . . A 317 HIS CA . 17812 1 141 . 1 1 7 7 HIS CB C 13 31.034 0.148 . 1 . . . A 317 HIS CB . 17812 1 142 . 1 1 7 7 HIS N N 15 121.622 0.037 . 1 . . . A 317 HIS N . 17812 1 143 . 1 1 8 8 CYS H H 1 8.081 0.010 . 1 . . . A 318 CYS H . 17812 1 144 . 1 1 8 8 CYS HA H 1 4.839 0.007 . 1 . . . A 318 CYS HA . 17812 1 145 . 1 1 8 8 CYS HB2 H 1 3.080 0.017 . 2 . . . A 318 CYS HB2 . 17812 1 146 . 1 1 8 8 CYS HB3 H 1 2.805 0.003 . 2 . . . A 318 CYS HB3 . 17812 1 147 . 1 1 8 8 CYS C C 13 176.909 0.000 . 1 . . . A 318 CYS C . 17812 1 148 . 1 1 8 8 CYS CA C 13 58.040 0.116 . 1 . . . A 318 CYS CA . 17812 1 149 . 1 1 8 8 CYS CB C 13 31.925 0.051 . 1 . . . A 318 CYS CB . 17812 1 150 . 1 1 8 8 CYS N N 15 115.222 0.050 . 1 . . . A 318 CYS N . 17812 1 151 . 1 1 9 9 LYS H H 1 7.895 0.014 . 1 . . . A 319 LYS H . 17812 1 152 . 1 1 9 9 LYS HA H 1 3.886 0.010 . 1 . . . A 319 LYS HA . 17812 1 153 . 1 1 9 9 LYS HB2 H 1 2.078 0.005 . 2 . . . A 319 LYS HB2 . 17812 1 154 . 1 1 9 9 LYS HB3 H 1 1.954 0.017 . 2 . . . A 319 LYS HB3 . 17812 1 155 . 1 1 9 9 LYS HG2 H 1 1.350 0.005 . 2 . . . A 319 LYS HG2 . 17812 1 156 . 1 1 9 9 LYS HG3 H 1 1.247 0.015 . 2 . . . A 319 LYS HG3 . 17812 1 157 . 1 1 9 9 LYS HD2 H 1 1.635 0.011 . 2 . . . A 319 LYS HD2 . 17812 1 158 . 1 1 9 9 LYS HD3 H 1 1.635 0.011 . 2 . . . A 319 LYS HD3 . 17812 1 159 . 1 1 9 9 LYS HE2 H 1 3.081 0.106 . 2 . . . A 319 LYS HE2 . 17812 1 160 . 1 1 9 9 LYS HE3 H 1 3.081 0.106 . 2 . . . A 319 LYS HE3 . 17812 1 161 . 1 1 9 9 LYS C C 13 174.670 0.000 . 1 . . . A 319 LYS C . 17812 1 162 . 1 1 9 9 LYS CA C 13 57.728 0.160 . 1 . . . A 319 LYS CA . 17812 1 163 . 1 1 9 9 LYS CB C 13 28.902 0.138 . 1 . . . A 319 LYS CB . 17812 1 164 . 1 1 9 9 LYS CG C 13 25.488 0.157 . 1 . . . A 319 LYS CG . 17812 1 165 . 1 1 9 9 LYS CD C 13 29.507 0.235 . 1 . . . A 319 LYS CD . 17812 1 166 . 1 1 9 9 LYS CE C 13 42.705 0.146 . 1 . . . A 319 LYS CE . 17812 1 167 . 1 1 9 9 LYS N N 15 119.827 0.043 . 1 . . . A 319 LYS N . 17812 1 168 . 1 1 10 10 ASP H H 1 8.873 0.023 . 1 . . . A 320 ASP H . 17812 1 169 . 1 1 10 10 ASP HA H 1 4.206 0.006 . 1 . . . A 320 ASP HA . 17812 1 170 . 1 1 10 10 ASP HB2 H 1 3.116 0.003 . 2 . . . A 320 ASP HB2 . 17812 1 171 . 1 1 10 10 ASP HB3 H 1 3.012 0.015 . 2 . . . A 320 ASP HB3 . 17812 1 172 . 1 1 10 10 ASP C C 13 174.861 0.000 . 1 . . . A 320 ASP C . 17812 1 173 . 1 1 10 10 ASP CA C 13 54.551 0.197 . 1 . . . A 320 ASP CA . 17812 1 174 . 1 1 10 10 ASP CB C 13 38.354 0.143 . 1 . . . A 320 ASP CB . 17812 1 175 . 1 1 10 10 ASP N N 15 117.610 0.024 . 1 . . . A 320 ASP N . 17812 1 176 . 1 1 11 11 ASP H H 1 7.212 0.018 . 1 . . . A 321 ASP H . 17812 1 177 . 1 1 11 11 ASP HA H 1 4.595 0.007 . 1 . . . A 321 ASP HA . 17812 1 178 . 1 1 11 11 ASP HB2 H 1 2.951 0.011 . 2 . . . A 321 ASP HB2 . 17812 1 179 . 1 1 11 11 ASP HB3 H 1 2.640 0.016 . 2 . . . A 321 ASP HB3 . 17812 1 180 . 1 1 11 11 ASP C C 13 176.386 1.694 . 1 . . . A 321 ASP C . 17812 1 181 . 1 1 11 11 ASP CA C 13 53.781 0.187 . 1 . . . A 321 ASP CA . 17812 1 182 . 1 1 11 11 ASP CB C 13 40.782 0.282 . 1 . . . A 321 ASP CB . 17812 1 183 . 1 1 11 11 ASP N N 15 118.813 0.033 . 1 . . . A 321 ASP N . 17812 1 184 . 1 1 12 12 VAL H H 1 8.060 0.029 . 1 . . . A 322 VAL H . 17812 1 185 . 1 1 12 12 VAL HA H 1 3.866 0.010 . 1 . . . A 322 VAL HA . 17812 1 186 . 1 1 12 12 VAL HB H 1 2.306 0.007 . 1 . . . A 322 VAL HB . 17812 1 187 . 1 1 12 12 VAL HG11 H 1 1.025 0.068 . 2 . . . A 322 VAL HG11 . 17812 1 188 . 1 1 12 12 VAL HG12 H 1 1.025 0.068 . 2 . . . A 322 VAL HG12 . 17812 1 189 . 1 1 12 12 VAL HG13 H 1 1.025 0.068 . 2 . . . A 322 VAL HG13 . 17812 1 190 . 1 1 12 12 VAL HG21 H 1 0.945 0.076 . 2 . . . A 322 VAL HG21 . 17812 1 191 . 1 1 12 12 VAL HG22 H 1 0.945 0.076 . 2 . . . A 322 VAL HG22 . 17812 1 192 . 1 1 12 12 VAL HG23 H 1 0.945 0.076 . 2 . . . A 322 VAL HG23 . 17812 1 193 . 1 1 12 12 VAL CA C 13 63.885 0.201 . 1 . . . A 322 VAL CA . 17812 1 194 . 1 1 12 12 VAL CB C 13 31.385 0.160 . 1 . . . A 322 VAL CB . 17812 1 195 . 1 1 12 12 VAL CG1 C 13 21.372 0.326 . 2 . . . A 322 VAL CG1 . 17812 1 196 . 1 1 12 12 VAL CG2 C 13 19.091 0.279 . 2 . . . A 322 VAL CG2 . 17812 1 197 . 1 1 12 12 VAL N N 15 122.228 0.175 . 1 . . . A 322 VAL N . 17812 1 198 . 1 1 13 13 ASN H H 1 8.486 0.023 . 1 . . . A 323 ASN H . 17812 1 199 . 1 1 13 13 ASN HA H 1 4.710 0.012 . 1 . . . A 323 ASN HA . 17812 1 200 . 1 1 13 13 ASN HB2 H 1 2.911 0.007 . 2 . . . A 323 ASN HB2 . 17812 1 201 . 1 1 13 13 ASN HB3 H 1 2.851 0.025 . 2 . . . A 323 ASN HB3 . 17812 1 202 . 1 1 13 13 ASN CA C 13 54.065 0.134 . 1 . . . A 323 ASN CA . 17812 1 203 . 1 1 13 13 ASN CB C 13 38.876 0.613 . 1 . . . A 323 ASN CB . 17812 1 204 . 1 1 13 13 ASN N N 15 117.787 0.013 . 1 . . . A 323 ASN N . 17812 1 205 . 1 1 14 14 ARG H H 1 7.955 0.028 . 1 . . . A 324 ARG H . 17812 1 206 . 1 1 14 14 ARG HA H 1 4.632 0.006 . 1 . . . A 324 ARG HA . 17812 1 207 . 1 1 14 14 ARG HB2 H 1 1.983 0.011 . 2 . . . A 324 ARG HB2 . 17812 1 208 . 1 1 14 14 ARG HB3 H 1 1.796 0.026 . 2 . . . A 324 ARG HB3 . 17812 1 209 . 1 1 14 14 ARG HG2 H 1 1.754 0.005 . 2 . . . A 324 ARG HG2 . 17812 1 210 . 1 1 14 14 ARG HG3 H 1 1.683 0.001 . 2 . . . A 324 ARG HG3 . 17812 1 211 . 1 1 14 14 ARG HD2 H 1 3.326 0.009 . 2 . . . A 324 ARG HD2 . 17812 1 212 . 1 1 14 14 ARG HD3 H 1 3.326 0.009 . 2 . . . A 324 ARG HD3 . 17812 1 213 . 1 1 14 14 ARG C C 13 175.881 0.000 . 1 . . . A 324 ARG C . 17812 1 214 . 1 1 14 14 ARG CA C 13 54.488 0.138 . 1 . . . A 324 ARG CA . 17812 1 215 . 1 1 14 14 ARG CB C 13 32.709 0.104 . 1 . . . A 324 ARG CB . 17812 1 216 . 1 1 14 14 ARG CG C 13 26.901 0.062 . 1 . . . A 324 ARG CG . 17812 1 217 . 1 1 14 14 ARG CD C 13 43.961 0.131 . 1 . . . A 324 ARG CD . 17812 1 218 . 1 1 14 14 ARG N N 15 120.106 0.029 . 1 . . . A 324 ARG N . 17812 1 219 . 1 1 15 15 LEU H H 1 8.423 0.032 . 1 . . . A 325 LEU H . 17812 1 220 . 1 1 15 15 LEU HA H 1 4.422 0.008 . 1 . . . A 325 LEU HA . 17812 1 221 . 1 1 15 15 LEU HB2 H 1 1.761 0.017 . 2 . . . A 325 LEU HB2 . 17812 1 222 . 1 1 15 15 LEU HB3 H 1 1.314 0.011 . 2 . . . A 325 LEU HB3 . 17812 1 223 . 1 1 15 15 LEU HG H 1 1.815 0.017 . 1 . . . A 325 LEU HG . 17812 1 224 . 1 1 15 15 LEU HD11 H 1 1.012 0.056 . 2 . . . A 325 LEU HD11 . 17812 1 225 . 1 1 15 15 LEU HD12 H 1 1.012 0.056 . 2 . . . A 325 LEU HD12 . 17812 1 226 . 1 1 15 15 LEU HD13 H 1 1.012 0.056 . 2 . . . A 325 LEU HD13 . 17812 1 227 . 1 1 15 15 LEU HD21 H 1 0.858 0.017 . 2 . . . A 325 LEU HD21 . 17812 1 228 . 1 1 15 15 LEU HD22 H 1 0.858 0.017 . 2 . . . A 325 LEU HD22 . 17812 1 229 . 1 1 15 15 LEU HD23 H 1 0.858 0.017 . 2 . . . A 325 LEU HD23 . 17812 1 230 . 1 1 15 15 LEU C C 13 177.647 0.000 . 1 . . . A 325 LEU C . 17812 1 231 . 1 1 15 15 LEU CA C 13 54.910 0.158 . 1 . . . A 325 LEU CA . 17812 1 232 . 1 1 15 15 LEU CB C 13 42.720 0.254 . 1 . . . A 325 LEU CB . 17812 1 233 . 1 1 15 15 LEU CG C 13 27.277 0.234 . 1 . . . A 325 LEU CG . 17812 1 234 . 1 1 15 15 LEU CD1 C 13 25.648 0.418 . 2 . . . A 325 LEU CD1 . 17812 1 235 . 1 1 15 15 LEU CD2 C 13 22.636 0.711 . 2 . . . A 325 LEU CD2 . 17812 1 236 . 1 1 15 15 LEU N N 15 123.983 0.027 . 1 . . . A 325 LEU N . 17812 1 237 . 1 1 16 16 CYS H H 1 9.277 0.022 . 1 . . . A 326 CYS H . 17812 1 238 . 1 1 16 16 CYS HA H 1 4.474 0.008 . 1 . . . A 326 CYS HA . 17812 1 239 . 1 1 16 16 CYS HB2 H 1 2.984 0.015 . 2 . . . A 326 CYS HB2 . 17812 1 240 . 1 1 16 16 CYS HB3 H 1 2.354 0.015 . 2 . . . A 326 CYS HB3 . 17812 1 241 . 1 1 16 16 CYS C C 13 174.472 0.000 . 1 . . . A 326 CYS C . 17812 1 242 . 1 1 16 16 CYS CA C 13 60.503 0.130 . 1 . . . A 326 CYS CA . 17812 1 243 . 1 1 16 16 CYS CB C 13 32.551 0.242 . 1 . . . A 326 CYS CB . 17812 1 244 . 1 1 16 16 CYS N N 15 123.693 0.036 . 1 . . . A 326 CYS N . 17812 1 245 . 1 1 17 17 ARG H H 1 8.880 0.022 . 1 . . . A 327 ARG H . 17812 1 246 . 1 1 17 17 ARG HA H 1 4.579 0.012 . 1 . . . A 327 ARG HA . 17812 1 247 . 1 1 17 17 ARG HB2 H 1 2.074 0.038 . 2 . . . A 327 ARG HB2 . 17812 1 248 . 1 1 17 17 ARG HB3 H 1 1.509 0.033 . 2 . . . A 327 ARG HB3 . 17812 1 249 . 1 1 17 17 ARG HG2 H 1 1.538 0.015 . 2 . . . A 327 ARG HG2 . 17812 1 250 . 1 1 17 17 ARG HG3 H 1 1.270 0.018 . 2 . . . A 327 ARG HG3 . 17812 1 251 . 1 1 17 17 ARG HD2 H 1 2.984 0.006 . 2 . . . A 327 ARG HD2 . 17812 1 252 . 1 1 17 17 ARG HD3 H 1 2.984 0.006 . 2 . . . A 327 ARG HD3 . 17812 1 253 . 1 1 17 17 ARG C C 13 175.128 0.000 . 1 . . . A 327 ARG C . 17812 1 254 . 1 1 17 17 ARG CA C 13 56.522 0.184 . 1 . . . A 327 ARG CA . 17812 1 255 . 1 1 17 17 ARG CB C 13 29.116 0.388 . 1 . . . A 327 ARG CB . 17812 1 256 . 1 1 17 17 ARG CG C 13 28.664 0.137 . 1 . . . A 327 ARG CG . 17812 1 257 . 1 1 17 17 ARG CD C 13 43.418 0.177 . 1 . . . A 327 ARG CD . 17812 1 258 . 1 1 17 17 ARG N N 15 126.881 0.061 . 1 . . . A 327 ARG N . 17812 1 259 . 1 1 18 18 VAL H H 1 9.058 0.020 . 1 . . . A 328 VAL H . 17812 1 260 . 1 1 18 18 VAL HA H 1 4.139 0.009 . 1 . . . A 328 VAL HA . 17812 1 261 . 1 1 18 18 VAL HB H 1 1.909 0.030 . 1 . . . A 328 VAL HB . 17812 1 262 . 1 1 18 18 VAL HG11 H 1 0.435 0.049 . 2 . . . A 328 VAL HG11 . 17812 1 263 . 1 1 18 18 VAL HG12 H 1 0.435 0.049 . 2 . . . A 328 VAL HG12 . 17812 1 264 . 1 1 18 18 VAL HG13 H 1 0.435 0.049 . 2 . . . A 328 VAL HG13 . 17812 1 265 . 1 1 18 18 VAL HG21 H 1 0.900 0.018 . 2 . . . A 328 VAL HG21 . 17812 1 266 . 1 1 18 18 VAL HG22 H 1 0.900 0.018 . 2 . . . A 328 VAL HG22 . 17812 1 267 . 1 1 18 18 VAL HG23 H 1 0.900 0.018 . 2 . . . A 328 VAL HG23 . 17812 1 268 . 1 1 18 18 VAL C C 13 176.618 0.000 . 1 . . . A 328 VAL C . 17812 1 269 . 1 1 18 18 VAL CA C 13 65.790 0.631 . 1 . . . A 328 VAL CA . 17812 1 270 . 1 1 18 18 VAL CB C 13 32.296 0.107 . 1 . . . A 328 VAL CB . 17812 1 271 . 1 1 18 18 VAL CG1 C 13 20.687 0.422 . 1 . . . A 328 VAL CG1 . 17812 1 272 . 1 1 18 18 VAL CG2 C 13 22.213 0.204 . 1 . . . A 328 VAL CG2 . 17812 1 273 . 1 1 18 18 VAL N N 15 123.112 0.043 . 1 . . . A 328 VAL N . 17812 1 274 . 1 1 19 19 CYS H H 1 8.372 0.028 . 1 . . . A 329 CYS H . 17812 1 275 . 1 1 19 19 CYS HA H 1 4.975 0.013 . 1 . . . A 329 CYS HA . 17812 1 276 . 1 1 19 19 CYS HB2 H 1 3.234 0.010 . 2 . . . A 329 CYS HB2 . 17812 1 277 . 1 1 19 19 CYS HB3 H 1 2.783 0.044 . 2 . . . A 329 CYS HB3 . 17812 1 278 . 1 1 19 19 CYS C C 13 174.466 0.000 . 1 . . . A 329 CYS C . 17812 1 279 . 1 1 19 19 CYS CA C 13 58.446 0.123 . 1 . . . A 329 CYS CA . 17812 1 280 . 1 1 19 19 CYS CB C 13 31.850 0.287 . 1 . . . A 329 CYS CB . 17812 1 281 . 1 1 19 19 CYS N N 15 117.822 0.040 . 1 . . . A 329 CYS N . 17812 1 282 . 1 1 20 20 ALA H H 1 7.030 0.009 . 1 . . . A 330 ALA H . 17812 1 283 . 1 1 20 20 ALA HA H 1 4.575 0.021 . 1 . . . A 330 ALA HA . 17812 1 284 . 1 1 20 20 ALA HB1 H 1 1.390 0.008 . 1 . . . A 330 ALA HB1 . 17812 1 285 . 1 1 20 20 ALA HB2 H 1 1.390 0.008 . 1 . . . A 330 ALA HB2 . 17812 1 286 . 1 1 20 20 ALA HB3 H 1 1.390 0.008 . 1 . . . A 330 ALA HB3 . 17812 1 287 . 1 1 20 20 ALA C C 13 175.000 0.000 . 1 . . . A 330 ALA C . 17812 1 288 . 1 1 20 20 ALA CA C 13 50.393 0.146 . 1 . . . A 330 ALA CA . 17812 1 289 . 1 1 20 20 ALA CB C 13 19.244 0.069 . 1 . . . A 330 ALA CB . 17812 1 290 . 1 1 20 20 ALA N N 15 130.671 0.043 . 1 . . . A 330 ALA N . 17812 1 291 . 1 1 21 21 CYS H H 1 7.081 0.037 . 1 . . . A 331 CYS H . 17812 1 292 . 1 1 21 21 CYS HA H 1 3.587 0.005 . 1 . . . A 331 CYS HA . 17812 1 293 . 1 1 21 21 CYS HB2 H 1 3.154 0.009 . 2 . . . A 331 CYS HB2 . 17812 1 294 . 1 1 21 21 CYS HB3 H 1 1.576 0.008 . 2 . . . A 331 CYS HB3 . 17812 1 295 . 1 1 21 21 CYS C C 13 177.953 0.000 . 1 . . . A 331 CYS C . 17812 1 296 . 1 1 21 21 CYS CA C 13 60.241 0.137 . 1 . . . A 331 CYS CA . 17812 1 297 . 1 1 21 21 CYS CB C 13 30.524 0.195 . 1 . . . A 331 CYS CB . 17812 1 298 . 1 1 21 21 CYS N N 15 118.585 0.052 . 1 . . . A 331 CYS N . 17812 1 299 . 1 1 22 22 HIS H H 1 9.757 0.032 . 1 . . . A 332 HIS H . 17812 1 300 . 1 1 22 22 HIS HA H 1 4.752 0.021 . 1 . . . A 332 HIS HA . 17812 1 301 . 1 1 22 22 HIS HB2 H 1 3.044 0.018 . 2 . . . A 332 HIS HB2 . 17812 1 302 . 1 1 22 22 HIS HB3 H 1 2.191 0.012 . 2 . . . A 332 HIS HB3 . 17812 1 303 . 1 1 22 22 HIS C C 13 174.236 0.000 . 1 . . . A 332 HIS C . 17812 1 304 . 1 1 22 22 HIS CA C 13 56.287 0.178 . 1 . . . A 332 HIS CA . 17812 1 305 . 1 1 22 22 HIS CB C 13 28.769 0.143 . 1 . . . A 332 HIS CB . 17812 1 306 . 1 1 22 22 HIS N N 15 127.546 0.046 . 1 . . . A 332 HIS N . 17812 1 307 . 1 1 23 23 LEU H H 1 8.773 0.019 . 1 . . . A 333 LEU H . 17812 1 308 . 1 1 23 23 LEU HA H 1 4.580 0.013 . 1 . . . A 333 LEU HA . 17812 1 309 . 1 1 23 23 LEU HB2 H 1 1.857 0.010 . 2 . . . A 333 LEU HB2 . 17812 1 310 . 1 1 23 23 LEU HB3 H 1 1.755 0.008 . 2 . . . A 333 LEU HB3 . 17812 1 311 . 1 1 23 23 LEU HG H 1 1.977 0.013 . 1 . . . A 333 LEU HG . 17812 1 312 . 1 1 23 23 LEU HD11 H 1 1.191 0.019 . 2 . . . A 333 LEU HD11 . 17812 1 313 . 1 1 23 23 LEU HD12 H 1 1.191 0.019 . 2 . . . A 333 LEU HD12 . 17812 1 314 . 1 1 23 23 LEU HD13 H 1 1.191 0.019 . 2 . . . A 333 LEU HD13 . 17812 1 315 . 1 1 23 23 LEU HD21 H 1 1.121 0.007 . 2 . . . A 333 LEU HD21 . 17812 1 316 . 1 1 23 23 LEU HD22 H 1 1.121 0.007 . 2 . . . A 333 LEU HD22 . 17812 1 317 . 1 1 23 23 LEU HD23 H 1 1.121 0.007 . 2 . . . A 333 LEU HD23 . 17812 1 318 . 1 1 23 23 LEU C C 13 177.564 0.000 . 1 . . . A 333 LEU C . 17812 1 319 . 1 1 23 23 LEU CA C 13 56.046 0.230 . 1 . . . A 333 LEU CA . 17812 1 320 . 1 1 23 23 LEU CB C 13 42.986 0.176 . 1 . . . A 333 LEU CB . 17812 1 321 . 1 1 23 23 LEU CG C 13 27.510 0.077 . 1 . . . A 333 LEU CG . 17812 1 322 . 1 1 23 23 LEU CD1 C 13 26.763 0.188 . 2 . . . A 333 LEU CD1 . 17812 1 323 . 1 1 23 23 LEU CD2 C 13 22.592 0.029 . 2 . . . A 333 LEU CD2 . 17812 1 324 . 1 1 23 23 LEU N N 15 118.061 0.039 . 1 . . . A 333 LEU N . 17812 1 325 . 1 1 24 24 CYS H H 1 8.310 0.007 . 1 . . . A 334 CYS H . 17812 1 326 . 1 1 24 24 CYS HA H 1 5.084 0.009 . 1 . . . A 334 CYS HA . 17812 1 327 . 1 1 24 24 CYS HB2 H 1 3.404 0.007 . 2 . . . A 334 CYS HB2 . 17812 1 328 . 1 1 24 24 CYS HB3 H 1 3.160 0.008 . 2 . . . A 334 CYS HB3 . 17812 1 329 . 1 1 24 24 CYS C C 13 176.736 0.000 . 1 . . . A 334 CYS C . 17812 1 330 . 1 1 24 24 CYS CA C 13 58.973 0.140 . 1 . . . A 334 CYS CA . 17812 1 331 . 1 1 24 24 CYS CB C 13 32.481 0.129 . 1 . . . A 334 CYS CB . 17812 1 332 . 1 1 24 24 CYS N N 15 118.393 0.021 . 1 . . . A 334 CYS N . 17812 1 333 . 1 1 25 25 GLY H H 1 8.596 0.016 . 1 . . . A 335 GLY H . 17812 1 334 . 1 1 25 25 GLY HA2 H 1 3.807 0.005 . 2 . . . A 335 GLY HA2 . 17812 1 335 . 1 1 25 25 GLY HA3 H 1 3.807 0.005 . 2 . . . A 335 GLY HA3 . 17812 1 336 . 1 1 25 25 GLY C C 13 172.059 0.000 . 1 . . . A 335 GLY C . 17812 1 337 . 1 1 25 25 GLY CA C 13 45.652 0.134 . 1 . . . A 335 GLY CA . 17812 1 338 . 1 1 25 25 GLY N N 15 115.992 0.023 . 1 . . . A 335 GLY N . 17812 1 339 . 1 1 26 26 GLY H H 1 9.594 0.033 . 1 . . . A 336 GLY H . 17812 1 340 . 1 1 26 26 GLY HA2 H 1 4.147 0.002 . 2 . . . A 336 GLY HA2 . 17812 1 341 . 1 1 26 26 GLY HA3 H 1 4.103 0.004 . 2 . . . A 336 GLY HA3 . 17812 1 342 . 1 1 26 26 GLY C C 13 174.101 0.000 . 1 . . . A 336 GLY C . 17812 1 343 . 1 1 26 26 GLY CA C 13 44.987 0.084 . 1 . . . A 336 GLY CA . 17812 1 344 . 1 1 26 26 GLY N N 15 111.360 0.020 . 1 . . . A 336 GLY N . 17812 1 345 . 1 1 27 27 ARG H H 1 8.827 0.026 . 1 . . . A 337 ARG H . 17812 1 346 . 1 1 27 27 ARG HA H 1 4.413 0.013 . 1 . . . A 337 ARG HA . 17812 1 347 . 1 1 27 27 ARG HB2 H 1 2.010 0.006 . 2 . . . A 337 ARG HB2 . 17812 1 348 . 1 1 27 27 ARG HB3 H 1 2.010 0.006 . 2 . . . A 337 ARG HB3 . 17812 1 349 . 1 1 27 27 ARG HG2 H 1 1.685 0.008 . 2 . . . A 337 ARG HG2 . 17812 1 350 . 1 1 27 27 ARG HG3 H 1 1.577 0.004 . 2 . . . A 337 ARG HG3 . 17812 1 351 . 1 1 27 27 ARG HD2 H 1 3.302 0.000 . 2 . . . A 337 ARG HD2 . 17812 1 352 . 1 1 27 27 ARG HD3 H 1 3.184 0.007 . 2 . . . A 337 ARG HD3 . 17812 1 353 . 1 1 27 27 ARG C C 13 177.635 0.000 . 1 . . . A 337 ARG C . 17812 1 354 . 1 1 27 27 ARG CA C 13 55.364 0.000 . 1 . . . A 337 ARG CA . 17812 1 355 . 1 1 27 27 ARG CB C 13 31.337 0.151 . 1 . . . A 337 ARG CB . 17812 1 356 . 1 1 27 27 ARG N N 15 118.859 0.047 . 1 . . . A 337 ARG N . 17812 1 357 . 1 1 28 28 GLN H H 1 9.568 0.024 . 1 . . . A 338 GLN H . 17812 1 358 . 1 1 28 28 GLN HA H 1 4.376 0.009 . 1 . . . A 338 GLN HA . 17812 1 359 . 1 1 28 28 GLN HB2 H 1 2.219 0.010 . 2 . . . A 338 GLN HB2 . 17812 1 360 . 1 1 28 28 GLN HB3 H 1 2.065 0.011 . 2 . . . A 338 GLN HB3 . 17812 1 361 . 1 1 28 28 GLN HG2 H 1 2.574 0.006 . 2 . . . A 338 GLN HG2 . 17812 1 362 . 1 1 28 28 GLN HG3 H 1 2.243 0.028 . 2 . . . A 338 GLN HG3 . 17812 1 363 . 1 1 28 28 GLN HE21 H 1 7.151 0.001 . 1 . . . A 338 GLN HE21 . 17812 1 364 . 1 1 28 28 GLN HE22 H 1 7.151 0.001 . 1 . . . A 338 GLN HE22 . 17812 1 365 . 1 1 28 28 GLN C C 13 176.420 0.000 . 1 . . . A 338 GLN C . 17812 1 366 . 1 1 28 28 GLN CA C 13 55.694 0.157 . 1 . . . A 338 GLN CA . 17812 1 367 . 1 1 28 28 GLN CB C 13 28.096 0.259 . 1 . . . A 338 GLN CB . 17812 1 368 . 1 1 28 28 GLN CG C 13 33.324 0.129 . 1 . . . A 338 GLN CG . 17812 1 369 . 1 1 28 28 GLN N N 15 120.950 0.097 . 1 . . . A 338 GLN N . 17812 1 370 . 1 1 29 29 ASP H H 1 9.681 0.022 . 1 . . . A 339 ASP H . 17812 1 371 . 1 1 29 29 ASP HA H 1 4.625 0.009 . 1 . . . A 339 ASP HA . 17812 1 372 . 1 1 29 29 ASP HB2 H 1 3.144 0.009 . 2 . . . A 339 ASP HB2 . 17812 1 373 . 1 1 29 29 ASP HB3 H 1 2.770 0.005 . 2 . . . A 339 ASP HB3 . 17812 1 374 . 1 1 29 29 ASP CA C 13 55.283 0.000 . 1 . . . A 339 ASP CA . 17812 1 375 . 1 1 29 29 ASP CB C 13 41.092 0.067 . 1 . . . A 339 ASP CB . 17812 1 376 . 1 1 29 29 ASP N N 15 117.880 0.079 . 1 . . . A 339 ASP N . 17812 1 377 . 1 1 30 30 PRO HA H 1 4.140 0.009 . 1 . . . A 340 PRO HA . 17812 1 378 . 1 1 30 30 PRO HB2 H 1 2.098 0.027 . 2 . . . A 340 PRO HB2 . 17812 1 379 . 1 1 30 30 PRO HB3 H 1 2.098 0.027 . 2 . . . A 340 PRO HB3 . 17812 1 380 . 1 1 30 30 PRO HD2 H 1 3.950 0.025 . 2 . . . A 340 PRO HD2 . 17812 1 381 . 1 1 30 30 PRO HD3 H 1 3.740 0.037 . 2 . . . A 340 PRO HD3 . 17812 1 382 . 1 1 30 30 PRO C C 13 177.463 0.000 . 1 . . . A 340 PRO C . 17812 1 383 . 1 1 30 30 PRO CA C 13 65.883 0.000 . 1 . . . A 340 PRO CA . 17812 1 384 . 1 1 30 30 PRO CB C 13 30.045 0.393 . 1 . . . A 340 PRO CB . 17812 1 385 . 1 1 30 30 PRO CD C 13 51.815 1.097 . 1 . . . A 340 PRO CD . 17812 1 386 . 1 1 31 31 ASP H H 1 9.176 0.027 . 1 . . . A 341 ASP H . 17812 1 387 . 1 1 31 31 ASP HA H 1 4.642 0.024 . 1 . . . A 341 ASP HA . 17812 1 388 . 1 1 31 31 ASP HB2 H 1 2.759 0.027 . 2 . . . A 341 ASP HB2 . 17812 1 389 . 1 1 31 31 ASP HB3 H 1 2.661 0.026 . 2 . . . A 341 ASP HB3 . 17812 1 390 . 1 1 31 31 ASP C C 13 175.663 0.000 . 1 . . . A 341 ASP C . 17812 1 391 . 1 1 31 31 ASP CA C 13 54.735 0.225 . 1 . . . A 341 ASP CA . 17812 1 392 . 1 1 31 31 ASP CB C 13 39.135 0.147 . 1 . . . A 341 ASP CB . 17812 1 393 . 1 1 31 31 ASP N N 15 115.117 0.060 . 1 . . . A 341 ASP N . 17812 1 394 . 1 1 32 32 LYS H H 1 8.056 0.020 . 1 . . . A 342 LYS H . 17812 1 395 . 1 1 32 32 LYS HA H 1 4.351 0.006 . 1 . . . A 342 LYS HA . 17812 1 396 . 1 1 32 32 LYS HB2 H 1 2.326 0.015 . 2 . . . A 342 LYS HB2 . 17812 1 397 . 1 1 32 32 LYS HB3 H 1 1.817 0.013 . 2 . . . A 342 LYS HB3 . 17812 1 398 . 1 1 32 32 LYS HG2 H 1 1.560 0.013 . 2 . . . A 342 LYS HG2 . 17812 1 399 . 1 1 32 32 LYS HG3 H 1 1.309 0.026 . 2 . . . A 342 LYS HG3 . 17812 1 400 . 1 1 32 32 LYS HE2 H 1 3.103 0.016 . 2 . . . A 342 LYS HE2 . 17812 1 401 . 1 1 32 32 LYS HE3 H 1 3.103 0.016 . 2 . . . A 342 LYS HE3 . 17812 1 402 . 1 1 32 32 LYS CA C 13 54.496 0.009 . 1 . . . A 342 LYS CA . 17812 1 403 . 1 1 32 32 LYS CB C 13 33.968 1.169 . 1 . . . A 342 LYS CB . 17812 1 404 . 1 1 32 32 LYS CG C 13 25.665 0.142 . 1 . . . A 342 LYS CG . 17812 1 405 . 1 1 32 32 LYS CE C 13 42.467 0.058 . 1 . . . A 342 LYS CE . 17812 1 406 . 1 1 32 32 LYS N N 15 117.582 0.091 . 1 . . . A 342 LYS N . 17812 1 407 . 1 1 33 33 GLN H H 1 7.174 0.023 . 1 . . . A 343 GLN H . 17812 1 408 . 1 1 33 33 GLN HA H 1 4.510 0.013 . 1 . . . A 343 GLN HA . 17812 1 409 . 1 1 33 33 GLN HB2 H 1 2.003 0.009 . 2 . . . A 343 GLN HB2 . 17812 1 410 . 1 1 33 33 GLN HB3 H 1 1.612 0.003 . 2 . . . A 343 GLN HB3 . 17812 1 411 . 1 1 33 33 GLN HG2 H 1 2.463 0.013 . 2 . . . A 343 GLN HG2 . 17812 1 412 . 1 1 33 33 GLN HG3 H 1 1.212 0.022 . 2 . . . A 343 GLN HG3 . 17812 1 413 . 1 1 33 33 GLN C C 13 175.176 0.000 . 1 . . . A 343 GLN C . 17812 1 414 . 1 1 33 33 GLN CA C 13 54.652 0.191 . 1 . . . A 343 GLN CA . 17812 1 415 . 1 1 33 33 GLN CB C 13 29.270 0.119 . 1 . . . A 343 GLN CB . 17812 1 416 . 1 1 33 33 GLN CG C 13 35.293 0.046 . 1 . . . A 343 GLN CG . 17812 1 417 . 1 1 33 33 GLN N N 15 119.535 0.167 . 1 . . . A 343 GLN N . 17812 1 418 . 1 1 34 34 LEU H H 1 8.215 0.135 . 1 . . . A 344 LEU H . 17812 1 419 . 1 1 34 34 LEU HA H 1 4.307 0.012 . 1 . . . A 344 LEU HA . 17812 1 420 . 1 1 34 34 LEU HB2 H 1 0.722 0.007 . 2 . . . A 344 LEU HB2 . 17812 1 421 . 1 1 34 34 LEU HB3 H 1 0.722 0.007 . 2 . . . A 344 LEU HB3 . 17812 1 422 . 1 1 34 34 LEU HG H 1 0.872 0.023 . 1 . . . A 344 LEU HG . 17812 1 423 . 1 1 34 34 LEU HD11 H 1 -0.104 0.037 . 2 . . . A 344 LEU HD11 . 17812 1 424 . 1 1 34 34 LEU HD12 H 1 -0.104 0.037 . 2 . . . A 344 LEU HD12 . 17812 1 425 . 1 1 34 34 LEU HD13 H 1 -0.104 0.037 . 2 . . . A 344 LEU HD13 . 17812 1 426 . 1 1 34 34 LEU HD21 H 1 -0.268 0.009 . 2 . . . A 344 LEU HD21 . 17812 1 427 . 1 1 34 34 LEU HD22 H 1 -0.268 0.009 . 2 . . . A 344 LEU HD22 . 17812 1 428 . 1 1 34 34 LEU HD23 H 1 -0.268 0.009 . 2 . . . A 344 LEU HD23 . 17812 1 429 . 1 1 34 34 LEU CA C 13 53.564 0.499 . 1 . . . A 344 LEU CA . 17812 1 430 . 1 1 34 34 LEU CB C 13 44.381 0.095 . 1 . . . A 344 LEU CB . 17812 1 431 . 1 1 34 34 LEU CG C 13 26.141 0.203 . 1 . . . A 344 LEU CG . 17812 1 432 . 1 1 34 34 LEU CD1 C 13 24.675 0.128 . 2 . . . A 344 LEU CD1 . 17812 1 433 . 1 1 34 34 LEU CD2 C 13 24.532 0.074 . 2 . . . A 344 LEU CD2 . 17812 1 434 . 1 1 34 34 LEU N N 15 124.836 0.177 . 1 . . . A 344 LEU N . 17812 1 435 . 1 1 35 35 MET H H 1 8.086 0.021 . 1 . . . A 345 MET H . 17812 1 436 . 1 1 35 35 MET HA H 1 5.433 0.014 . 1 . . . A 345 MET HA . 17812 1 437 . 1 1 35 35 MET HB2 H 1 1.859 0.014 . 2 . . . A 345 MET HB2 . 17812 1 438 . 1 1 35 35 MET HB3 H 1 1.687 0.014 . 2 . . . A 345 MET HB3 . 17812 1 439 . 1 1 35 35 MET HG2 H 1 2.315 0.013 . 2 . . . A 345 MET HG2 . 17812 1 440 . 1 1 35 35 MET HG3 H 1 2.055 0.030 . 2 . . . A 345 MET HG3 . 17812 1 441 . 1 1 35 35 MET HE1 H 1 1.898 0.015 . 1 . . . A 345 MET HE1 . 17812 1 442 . 1 1 35 35 MET HE2 H 1 1.898 0.015 . 1 . . . A 345 MET HE2 . 17812 1 443 . 1 1 35 35 MET HE3 H 1 1.898 0.015 . 1 . . . A 345 MET HE3 . 17812 1 444 . 1 1 35 35 MET C C 13 175.462 0.000 . 1 . . . A 345 MET C . 17812 1 445 . 1 1 35 35 MET CA C 13 52.877 0.147 . 1 . . . A 345 MET CA . 17812 1 446 . 1 1 35 35 MET CB C 13 32.312 0.469 . 1 . . . A 345 MET CB . 17812 1 447 . 1 1 35 35 MET CG C 13 31.503 0.139 . 1 . . . A 345 MET CG . 17812 1 448 . 1 1 35 35 MET CE C 13 16.046 0.050 . 1 . . . A 345 MET CE . 17812 1 449 . 1 1 35 35 MET N N 15 119.349 0.064 . 1 . . . A 345 MET N . 17812 1 450 . 1 1 36 36 CYS H H 1 9.088 0.022 . 1 . . . A 346 CYS H . 17812 1 451 . 1 1 36 36 CYS HA H 1 4.751 0.009 . 1 . . . A 346 CYS HA . 17812 1 452 . 1 1 36 36 CYS HB2 H 1 3.737 0.003 . 2 . . . A 346 CYS HB2 . 17812 1 453 . 1 1 36 36 CYS HB3 H 1 2.983 0.010 . 2 . . . A 346 CYS HB3 . 17812 1 454 . 1 1 36 36 CYS C C 13 177.998 0.000 . 1 . . . A 346 CYS C . 17812 1 455 . 1 1 36 36 CYS CA C 13 60.088 0.141 . 1 . . . A 346 CYS CA . 17812 1 456 . 1 1 36 36 CYS CB C 13 32.345 0.085 . 1 . . . A 346 CYS CB . 17812 1 457 . 1 1 36 36 CYS N N 15 124.792 0.142 . 1 . . . A 346 CYS N . 17812 1 458 . 1 1 37 37 ASP H H 1 9.154 0.019 . 1 . . . A 347 ASP H . 17812 1 459 . 1 1 37 37 ASP HA H 1 4.624 0.011 . 1 . . . A 347 ASP HA . 17812 1 460 . 1 1 37 37 ASP HB2 H 1 2.754 0.023 . 2 . . . A 347 ASP HB2 . 17812 1 461 . 1 1 37 37 ASP HB3 H 1 1.891 0.009 . 2 . . . A 347 ASP HB3 . 17812 1 462 . 1 1 37 37 ASP C C 13 174.755 0.000 . 1 . . . A 347 ASP C . 17812 1 463 . 1 1 37 37 ASP CA C 13 57.932 0.094 . 1 . . . A 347 ASP CA . 17812 1 464 . 1 1 37 37 ASP CB C 13 41.115 0.143 . 1 . . . A 347 ASP CB . 17812 1 465 . 1 1 37 37 ASP N N 15 129.440 0.083 . 1 . . . A 347 ASP N . 17812 1 466 . 1 1 38 38 GLU H H 1 9.615 0.018 . 1 . . . A 348 GLU H . 17812 1 467 . 1 1 38 38 GLU HA H 1 4.895 0.013 . 1 . . . A 348 GLU HA . 17812 1 468 . 1 1 38 38 GLU HB2 H 1 2.829 0.006 . 2 . . . A 348 GLU HB2 . 17812 1 469 . 1 1 38 38 GLU HB3 H 1 2.242 0.036 . 2 . . . A 348 GLU HB3 . 17812 1 470 . 1 1 38 38 GLU HG2 H 1 2.445 0.005 . 2 . . . A 348 GLU HG2 . 17812 1 471 . 1 1 38 38 GLU HG3 H 1 2.141 0.008 . 2 . . . A 348 GLU HG3 . 17812 1 472 . 1 1 38 38 GLU C C 13 176.439 0.000 . 1 . . . A 348 GLU C . 17812 1 473 . 1 1 38 38 GLU CA C 13 58.673 0.190 . 1 . . . A 348 GLU CA . 17812 1 474 . 1 1 38 38 GLU CB C 13 30.510 0.124 . 1 . . . A 348 GLU CB . 17812 1 475 . 1 1 38 38 GLU CG C 13 36.020 0.077 . 1 . . . A 348 GLU CG . 17812 1 476 . 1 1 38 38 GLU N N 15 124.253 0.094 . 1 . . . A 348 GLU N . 17812 1 477 . 1 1 39 39 CYS H H 1 8.522 0.027 . 1 . . . A 349 CYS H . 17812 1 478 . 1 1 39 39 CYS HA H 1 4.778 0.015 . 1 . . . A 349 CYS HA . 17812 1 479 . 1 1 39 39 CYS HB2 H 1 3.226 0.006 . 2 . . . A 349 CYS HB2 . 17812 1 480 . 1 1 39 39 CYS HB3 H 1 2.773 0.021 . 2 . . . A 349 CYS HB3 . 17812 1 481 . 1 1 39 39 CYS CA C 13 60.216 0.004 . 1 . . . A 349 CYS CA . 17812 1 482 . 1 1 39 39 CYS CB C 13 32.008 0.096 . 1 . . . A 349 CYS CB . 17812 1 483 . 1 1 39 39 CYS N N 15 119.153 0.066 . 1 . . . A 349 CYS N . 17812 1 484 . 1 1 40 40 ASP H H 1 7.813 0.003 . 1 . . . A 350 ASP H . 17812 1 485 . 1 1 40 40 ASP HA H 1 4.492 0.001 . 1 . . . A 350 ASP HA . 17812 1 486 . 1 1 40 40 ASP HB2 H 1 2.880 0.095 . 2 . . . A 350 ASP HB2 . 17812 1 487 . 1 1 40 40 ASP HB3 H 1 2.391 0.052 . 2 . . . A 350 ASP HB3 . 17812 1 488 . 1 1 40 40 ASP CA C 13 55.086 0.153 . 1 . . . A 350 ASP CA . 17812 1 489 . 1 1 40 40 ASP CB C 13 41.386 0.032 . 1 . . . A 350 ASP CB . 17812 1 490 . 1 1 40 40 ASP N N 15 115.218 0.000 . 1 . . . A 350 ASP N . 17812 1 491 . 1 1 41 41 MET H H 1 8.162 0.021 . 1 . . . A 351 MET H . 17812 1 492 . 1 1 41 41 MET HA H 1 4.520 0.010 . 1 . . . A 351 MET HA . 17812 1 493 . 1 1 41 41 MET HB2 H 1 2.457 0.005 . 2 . . . A 351 MET HB2 . 17812 1 494 . 1 1 41 41 MET HB3 H 1 1.239 0.012 . 2 . . . A 351 MET HB3 . 17812 1 495 . 1 1 41 41 MET HG2 H 1 2.452 0.000 . 2 . . . A 351 MET HG2 . 17812 1 496 . 1 1 41 41 MET HG3 H 1 2.026 0.006 . 2 . . . A 351 MET HG3 . 17812 1 497 . 1 1 41 41 MET HE1 H 1 2.112 0.007 . 1 . . . A 351 MET HE1 . 17812 1 498 . 1 1 41 41 MET HE2 H 1 2.112 0.007 . 1 . . . A 351 MET HE2 . 17812 1 499 . 1 1 41 41 MET HE3 H 1 2.112 0.007 . 1 . . . A 351 MET HE3 . 17812 1 500 . 1 1 41 41 MET C C 13 173.497 0.000 . 1 . . . A 351 MET C . 17812 1 501 . 1 1 41 41 MET CA C 13 54.706 0.160 . 1 . . . A 351 MET CA . 17812 1 502 . 1 1 41 41 MET CB C 13 34.605 0.173 . 1 . . . A 351 MET CB . 17812 1 503 . 1 1 41 41 MET CE C 13 19.727 0.086 . 1 . . . A 351 MET CE . 17812 1 504 . 1 1 41 41 MET N N 15 117.029 0.131 . 1 . . . A 351 MET N . 17812 1 505 . 1 1 42 42 ALA H H 1 8.499 0.017 . 1 . . . A 352 ALA H . 17812 1 506 . 1 1 42 42 ALA HA H 1 5.528 0.006 . 1 . . . A 352 ALA HA . 17812 1 507 . 1 1 42 42 ALA HB1 H 1 1.007 0.011 . 1 . . . A 352 ALA HB1 . 17812 1 508 . 1 1 42 42 ALA HB2 H 1 1.007 0.011 . 1 . . . A 352 ALA HB2 . 17812 1 509 . 1 1 42 42 ALA HB3 H 1 1.007 0.011 . 1 . . . A 352 ALA HB3 . 17812 1 510 . 1 1 42 42 ALA C C 13 177.545 0.000 . 1 . . . A 352 ALA C . 17812 1 511 . 1 1 42 42 ALA CA C 13 49.943 0.086 . 1 . . . A 352 ALA CA . 17812 1 512 . 1 1 42 42 ALA CB C 13 22.111 0.054 . 1 . . . A 352 ALA CB . 17812 1 513 . 1 1 42 42 ALA N N 15 123.068 0.061 . 1 . . . A 352 ALA N . 17812 1 514 . 1 1 43 43 PHE H H 1 9.164 0.031 . 1 . . . A 353 PHE H . 17812 1 515 . 1 1 43 43 PHE HA H 1 5.106 0.004 . 1 . . . A 353 PHE HA . 17812 1 516 . 1 1 43 43 PHE HB2 H 1 2.834 0.020 . 2 . . . A 353 PHE HB2 . 17812 1 517 . 1 1 43 43 PHE HB3 H 1 2.653 0.007 . 2 . . . A 353 PHE HB3 . 17812 1 518 . 1 1 43 43 PHE HD1 H 1 7.445 0.010 . 3 . . . A 353 PHE HD1 . 17812 1 519 . 1 1 43 43 PHE HD2 H 1 7.445 0.010 . 3 . . . A 353 PHE HD2 . 17812 1 520 . 1 1 43 43 PHE HE1 H 1 7.414 0.025 . 3 . . . A 353 PHE HE1 . 17812 1 521 . 1 1 43 43 PHE HE2 H 1 7.414 0.025 . 3 . . . A 353 PHE HE2 . 17812 1 522 . 1 1 43 43 PHE C C 13 176.868 0.000 . 1 . . . A 353 PHE C . 17812 1 523 . 1 1 43 43 PHE CA C 13 56.416 0.185 . 1 . . . A 353 PHE CA . 17812 1 524 . 1 1 43 43 PHE CB C 13 43.111 0.160 . 1 . . . A 353 PHE CB . 17812 1 525 . 1 1 43 43 PHE N N 15 116.057 0.107 . 1 . . . A 353 PHE N . 17812 1 526 . 1 1 44 44 HIS H H 1 9.388 0.028 . 1 . . . A 354 HIS H . 17812 1 527 . 1 1 44 44 HIS HA H 1 4.650 0.016 . 1 . . . A 354 HIS HA . 17812 1 528 . 1 1 44 44 HIS HB2 H 1 3.445 0.015 . 2 . . . A 354 HIS HB2 . 17812 1 529 . 1 1 44 44 HIS HB3 H 1 1.391 0.007 . 2 . . . A 354 HIS HB3 . 17812 1 530 . 1 1 44 44 HIS HD2 H 1 6.048 0.000 . 1 . . . A 354 HIS HD2 . 17812 1 531 . 1 1 44 44 HIS C C 13 174.800 0.000 . 1 . . . A 354 HIS C . 17812 1 532 . 1 1 44 44 HIS CA C 13 58.931 0.131 . 1 . . . A 354 HIS CA . 17812 1 533 . 1 1 44 44 HIS CB C 13 31.235 0.146 . 1 . . . A 354 HIS CB . 17812 1 534 . 1 1 44 44 HIS N N 15 124.053 0.157 . 1 . . . A 354 HIS N . 17812 1 535 . 1 1 45 45 ILE H H 1 8.568 0.026 . 1 . . . A 355 ILE H . 17812 1 536 . 1 1 45 45 ILE HA H 1 3.928 0.015 . 1 . . . A 355 ILE HA . 17812 1 537 . 1 1 45 45 ILE HB H 1 2.215 0.021 . 1 . . . A 355 ILE HB . 17812 1 538 . 1 1 45 45 ILE HG12 H 1 1.691 0.073 . 2 . . . A 355 ILE HG12 . 17812 1 539 . 1 1 45 45 ILE HG13 H 1 1.399 0.015 . 2 . . . A 355 ILE HG13 . 17812 1 540 . 1 1 45 45 ILE HG21 H 1 0.830 0.008 . 1 . . . A 355 ILE HG21 . 17812 1 541 . 1 1 45 45 ILE HG22 H 1 0.830 0.008 . 1 . . . A 355 ILE HG22 . 17812 1 542 . 1 1 45 45 ILE HG23 H 1 0.830 0.008 . 1 . . . A 355 ILE HG23 . 17812 1 543 . 1 1 45 45 ILE HD11 H 1 0.702 0.007 . 1 . . . A 355 ILE HD11 . 17812 1 544 . 1 1 45 45 ILE HD12 H 1 0.702 0.007 . 1 . . . A 355 ILE HD12 . 17812 1 545 . 1 1 45 45 ILE HD13 H 1 0.702 0.007 . 1 . . . A 355 ILE HD13 . 17812 1 546 . 1 1 45 45 ILE C C 13 175.451 0.000 . 1 . . . A 355 ILE C . 17812 1 547 . 1 1 45 45 ILE CA C 13 65.726 0.104 . 1 . . . A 355 ILE CA . 17812 1 548 . 1 1 45 45 ILE CB C 13 36.292 0.118 . 1 . . . A 355 ILE CB . 17812 1 549 . 1 1 45 45 ILE CG1 C 13 24.917 0.197 . 1 . . . A 355 ILE CG1 . 17812 1 550 . 1 1 45 45 ILE CG2 C 13 18.675 0.098 . 1 . . . A 355 ILE CG2 . 17812 1 551 . 1 1 45 45 ILE CD1 C 13 12.981 0.037 . 1 . . . A 355 ILE CD1 . 17812 1 552 . 1 1 45 45 ILE N N 15 115.081 0.067 . 1 . . . A 355 ILE N . 17812 1 553 . 1 1 46 46 TYR H H 1 6.117 0.019 . 1 . . . A 356 TYR H . 17812 1 554 . 1 1 46 46 TYR HA H 1 4.801 0.009 . 1 . . . A 356 TYR HA . 17812 1 555 . 1 1 46 46 TYR HB2 H 1 3.491 0.010 . 2 . . . A 356 TYR HB2 . 17812 1 556 . 1 1 46 46 TYR HB3 H 1 3.083 0.006 . 2 . . . A 356 TYR HB3 . 17812 1 557 . 1 1 46 46 TYR HD1 H 1 7.155 0.003 . 3 . . . A 356 TYR HD1 . 17812 1 558 . 1 1 46 46 TYR HD2 H 1 7.155 0.003 . 3 . . . A 356 TYR HD2 . 17812 1 559 . 1 1 46 46 TYR C C 13 177.073 0.000 . 1 . . . A 356 TYR C . 17812 1 560 . 1 1 46 46 TYR CA C 13 55.362 0.258 . 1 . . . A 356 TYR CA . 17812 1 561 . 1 1 46 46 TYR CB C 13 36.767 0.077 . 1 . . . A 356 TYR CB . 17812 1 562 . 1 1 46 46 TYR N N 15 110.787 0.032 . 1 . . . A 356 TYR N . 17812 1 563 . 1 1 47 47 CYS H H 1 7.603 0.023 . 1 . . . A 357 CYS H . 17812 1 564 . 1 1 47 47 CYS HA H 1 4.537 0.012 . 1 . . . A 357 CYS HA . 17812 1 565 . 1 1 47 47 CYS HB2 H 1 3.415 0.011 . 2 . . . A 357 CYS HB2 . 17812 1 566 . 1 1 47 47 CYS HB3 H 1 2.920 0.004 . 2 . . . A 357 CYS HB3 . 17812 1 567 . 1 1 47 47 CYS C C 13 174.868 0.000 . 1 . . . A 357 CYS C . 17812 1 568 . 1 1 47 47 CYS CA C 13 62.349 0.099 . 1 . . . A 357 CYS CA . 17812 1 569 . 1 1 47 47 CYS CB C 13 31.087 0.177 . 1 . . . A 357 CYS CB . 17812 1 570 . 1 1 47 47 CYS N N 15 121.584 0.042 . 1 . . . A 357 CYS N . 17812 1 571 . 1 1 48 48 LEU H H 1 6.387 0.027 . 1 . . . A 358 LEU H . 17812 1 572 . 1 1 48 48 LEU HA H 1 4.040 0.005 . 1 . . . A 358 LEU HA . 17812 1 573 . 1 1 48 48 LEU HB2 H 1 1.847 0.014 . 2 . . . A 358 LEU HB2 . 17812 1 574 . 1 1 48 48 LEU HB3 H 1 1.566 0.030 . 2 . . . A 358 LEU HB3 . 17812 1 575 . 1 1 48 48 LEU HG H 1 1.900 0.005 . 1 . . . A 358 LEU HG . 17812 1 576 . 1 1 48 48 LEU HD11 H 1 1.000 0.016 . 2 . . . A 358 LEU HD11 . 17812 1 577 . 1 1 48 48 LEU HD12 H 1 1.000 0.016 . 2 . . . A 358 LEU HD12 . 17812 1 578 . 1 1 48 48 LEU HD13 H 1 1.000 0.016 . 2 . . . A 358 LEU HD13 . 17812 1 579 . 1 1 48 48 LEU HD21 H 1 0.955 0.010 . 2 . . . A 358 LEU HD21 . 17812 1 580 . 1 1 48 48 LEU HD22 H 1 0.955 0.010 . 2 . . . A 358 LEU HD22 . 17812 1 581 . 1 1 48 48 LEU HD23 H 1 0.955 0.010 . 2 . . . A 358 LEU HD23 . 17812 1 582 . 1 1 48 48 LEU CA C 13 55.465 0.178 . 1 . . . A 358 LEU CA . 17812 1 583 . 1 1 48 48 LEU CB C 13 44.020 0.164 . 1 . . . A 358 LEU CB . 17812 1 584 . 1 1 48 48 LEU CG C 13 27.079 0.114 . 1 . . . A 358 LEU CG . 17812 1 585 . 1 1 48 48 LEU CD1 C 13 26.834 1.280 . 2 . . . A 358 LEU CD1 . 17812 1 586 . 1 1 48 48 LEU CD2 C 13 22.596 0.062 . 2 . . . A 358 LEU CD2 . 17812 1 587 . 1 1 48 48 LEU N N 15 119.134 0.039 . 1 . . . A 358 LEU N . 17812 1 588 . 1 1 49 49 ASP H H 1 8.167 0.036 . 1 . . . A 359 ASP H . 17812 1 589 . 1 1 49 49 ASP HA H 1 4.985 0.009 . 1 . . . A 359 ASP HA . 17812 1 590 . 1 1 49 49 ASP HB2 H 1 2.865 0.005 . 2 . . . A 359 ASP HB2 . 17812 1 591 . 1 1 49 49 ASP HB3 H 1 2.505 0.017 . 2 . . . A 359 ASP HB3 . 17812 1 592 . 1 1 49 49 ASP CA C 13 50.354 0.230 . 1 . . . A 359 ASP CA . 17812 1 593 . 1 1 49 49 ASP CB C 13 43.465 0.145 . 1 . . . A 359 ASP CB . 17812 1 594 . 1 1 49 49 ASP N N 15 117.020 0.211 . 1 . . . A 359 ASP N . 17812 1 595 . 1 1 50 50 PRO HA H 1 5.202 0.005 . 1 . . . A 360 PRO HA . 17812 1 596 . 1 1 50 50 PRO HB2 H 1 2.473 0.006 . 2 . . . A 360 PRO HB2 . 17812 1 597 . 1 1 50 50 PRO HB3 H 1 2.106 0.007 . 2 . . . A 360 PRO HB3 . 17812 1 598 . 1 1 50 50 PRO HG2 H 1 1.976 0.005 . 2 . . . A 360 PRO HG2 . 17812 1 599 . 1 1 50 50 PRO HG3 H 1 1.976 0.005 . 2 . . . A 360 PRO HG3 . 17812 1 600 . 1 1 50 50 PRO HD2 H 1 3.759 0.066 . 2 . . . A 360 PRO HD2 . 17812 1 601 . 1 1 50 50 PRO HD3 H 1 3.592 0.102 . 2 . . . A 360 PRO HD3 . 17812 1 602 . 1 1 50 50 PRO CA C 13 62.131 0.127 . 1 . . . A 360 PRO CA . 17812 1 603 . 1 1 50 50 PRO CB C 13 33.173 0.095 . 1 . . . A 360 PRO CB . 17812 1 604 . 1 1 50 50 PRO CG C 13 25.230 0.127 . 1 . . . A 360 PRO CG . 17812 1 605 . 1 1 50 50 PRO CD C 13 50.113 0.276 . 1 . . . A 360 PRO CD . 17812 1 606 . 1 1 51 51 PRO HA H 1 4.462 0.006 . 1 . . . A 361 PRO HA . 17812 1 607 . 1 1 51 51 PRO HB2 H 1 2.322 0.007 . 2 . . . A 361 PRO HB2 . 17812 1 608 . 1 1 51 51 PRO HB3 H 1 1.935 0.022 . 2 . . . A 361 PRO HB3 . 17812 1 609 . 1 1 51 51 PRO HD2 H 1 3.824 0.012 . 2 . . . A 361 PRO HD2 . 17812 1 610 . 1 1 51 51 PRO HD3 H 1 3.824 0.012 . 2 . . . A 361 PRO HD3 . 17812 1 611 . 1 1 51 51 PRO C C 13 177.733 0.000 . 1 . . . A 361 PRO C . 17812 1 612 . 1 1 51 51 PRO CA C 13 63.068 0.062 . 1 . . . A 361 PRO CA . 17812 1 613 . 1 1 51 51 PRO CB C 13 32.301 0.101 . 1 . . . A 361 PRO CB . 17812 1 614 . 1 1 52 52 LEU H H 1 7.798 0.029 . 1 . . . A 362 LEU H . 17812 1 615 . 1 1 52 52 LEU HA H 1 4.761 0.013 . 1 . . . A 362 LEU HA . 17812 1 616 . 1 1 52 52 LEU HB2 H 1 1.717 0.009 . 2 . . . A 362 LEU HB2 . 17812 1 617 . 1 1 52 52 LEU HB3 H 1 1.575 0.010 . 2 . . . A 362 LEU HB3 . 17812 1 618 . 1 1 52 52 LEU HG H 1 1.867 0.014 . 1 . . . A 362 LEU HG . 17812 1 619 . 1 1 52 52 LEU HD11 H 1 0.950 0.011 . 2 . . . A 362 LEU HD11 . 17812 1 620 . 1 1 52 52 LEU HD12 H 1 0.950 0.011 . 2 . . . A 362 LEU HD12 . 17812 1 621 . 1 1 52 52 LEU HD13 H 1 0.950 0.011 . 2 . . . A 362 LEU HD13 . 17812 1 622 . 1 1 52 52 LEU HD21 H 1 0.851 0.011 . 2 . . . A 362 LEU HD21 . 17812 1 623 . 1 1 52 52 LEU HD22 H 1 0.851 0.011 . 2 . . . A 362 LEU HD22 . 17812 1 624 . 1 1 52 52 LEU HD23 H 1 0.851 0.011 . 2 . . . A 362 LEU HD23 . 17812 1 625 . 1 1 52 52 LEU C C 13 177.392 0.000 . 1 . . . A 362 LEU C . 17812 1 626 . 1 1 52 52 LEU CA C 13 53.621 0.183 . 1 . . . A 362 LEU CA . 17812 1 627 . 1 1 52 52 LEU CB C 13 43.759 0.059 . 1 . . . A 362 LEU CB . 17812 1 628 . 1 1 52 52 LEU CG C 13 27.309 0.077 . 1 . . . A 362 LEU CG . 17812 1 629 . 1 1 52 52 LEU CD1 C 13 22.708 0.222 . 2 . . . A 362 LEU CD1 . 17812 1 630 . 1 1 52 52 LEU CD2 C 13 25.889 0.168 . 2 . . . A 362 LEU CD2 . 17812 1 631 . 1 1 52 52 LEU N N 15 121.043 0.041 . 1 . . . A 362 LEU N . 17812 1 632 . 1 1 53 53 SER H H 1 8.899 0.006 . 1 . . . A 363 SER H . 17812 1 633 . 1 1 53 53 SER HA H 1 4.377 0.011 . 1 . . . A 363 SER HA . 17812 1 634 . 1 1 53 53 SER HB2 H 1 3.944 0.016 . 2 . . . A 363 SER HB2 . 17812 1 635 . 1 1 53 53 SER HB3 H 1 3.944 0.016 . 2 . . . A 363 SER HB3 . 17812 1 636 . 1 1 53 53 SER C C 13 174.070 0.000 . 1 . . . A 363 SER C . 17812 1 637 . 1 1 53 53 SER CA C 13 59.341 0.121 . 1 . . . A 363 SER CA . 17812 1 638 . 1 1 53 53 SER CB C 13 63.871 0.129 . 1 . . . A 363 SER CB . 17812 1 639 . 1 1 53 53 SER N N 15 115.324 0.031 . 1 . . . A 363 SER N . 17812 1 640 . 1 1 54 54 SER H H 1 7.460 0.025 . 1 . . . A 364 SER H . 17812 1 641 . 1 1 54 54 SER HA H 1 4.451 0.011 . 1 . . . A 364 SER HA . 17812 1 642 . 1 1 54 54 SER HB2 H 1 3.814 0.011 . 2 . . . A 364 SER HB2 . 17812 1 643 . 1 1 54 54 SER HB3 H 1 3.740 0.014 . 2 . . . A 364 SER HB3 . 17812 1 644 . 1 1 54 54 SER C C 13 173.066 0.000 . 1 . . . A 364 SER C . 17812 1 645 . 1 1 54 54 SER CA C 13 56.852 0.545 . 1 . . . A 364 SER CA . 17812 1 646 . 1 1 54 54 SER CB C 13 65.197 0.156 . 1 . . . A 364 SER CB . 17812 1 647 . 1 1 54 54 SER N N 15 112.898 0.066 . 1 . . . A 364 SER N . 17812 1 648 . 1 1 55 55 VAL H H 1 8.695 0.043 . 1 . . . A 365 VAL H . 17812 1 649 . 1 1 55 55 VAL HA H 1 3.820 0.015 . 1 . . . A 365 VAL HA . 17812 1 650 . 1 1 55 55 VAL HB H 1 1.980 0.011 . 1 . . . A 365 VAL HB . 17812 1 651 . 1 1 55 55 VAL HG11 H 1 0.965 0.017 . 2 . . . A 365 VAL HG11 . 17812 1 652 . 1 1 55 55 VAL HG12 H 1 0.965 0.017 . 2 . . . A 365 VAL HG12 . 17812 1 653 . 1 1 55 55 VAL HG13 H 1 0.965 0.017 . 2 . . . A 365 VAL HG13 . 17812 1 654 . 1 1 55 55 VAL HG21 H 1 0.863 0.013 . 2 . . . A 365 VAL HG21 . 17812 1 655 . 1 1 55 55 VAL HG22 H 1 0.863 0.013 . 2 . . . A 365 VAL HG22 . 17812 1 656 . 1 1 55 55 VAL HG23 H 1 0.863 0.013 . 2 . . . A 365 VAL HG23 . 17812 1 657 . 1 1 55 55 VAL CA C 13 61.613 0.108 . 1 . . . A 365 VAL CA . 17812 1 658 . 1 1 55 55 VAL CB C 13 32.428 0.145 . 1 . . . A 365 VAL CB . 17812 1 659 . 1 1 55 55 VAL CG1 C 13 21.914 0.095 . 2 . . . A 365 VAL CG1 . 17812 1 660 . 1 1 55 55 VAL CG2 C 13 20.338 0.100 . 2 . . . A 365 VAL CG2 . 17812 1 661 . 1 1 55 55 VAL N N 15 123.433 0.068 . 1 . . . A 365 VAL N . 17812 1 662 . 1 1 56 56 PRO HA H 1 4.457 0.041 . 1 . . . A 366 PRO HA . 17812 1 663 . 1 1 56 56 PRO HB2 H 1 2.607 0.007 . 2 . . . A 366 PRO HB2 . 17812 1 664 . 1 1 56 56 PRO HB3 H 1 1.978 0.039 . 2 . . . A 366 PRO HB3 . 17812 1 665 . 1 1 56 56 PRO HG2 H 1 1.952 0.005 . 2 . . . A 366 PRO HG2 . 17812 1 666 . 1 1 56 56 PRO HG3 H 1 1.834 0.015 . 2 . . . A 366 PRO HG3 . 17812 1 667 . 1 1 56 56 PRO HD2 H 1 3.780 0.027 . 2 . . . A 366 PRO HD2 . 17812 1 668 . 1 1 56 56 PRO HD3 H 1 3.292 0.010 . 2 . . . A 366 PRO HD3 . 17812 1 669 . 1 1 56 56 PRO C C 13 175.679 0.000 . 1 . . . A 366 PRO C . 17812 1 670 . 1 1 56 56 PRO CA C 13 63.224 0.221 . 1 . . . A 366 PRO CA . 17812 1 671 . 1 1 56 56 PRO CB C 13 32.526 0.141 . 1 . . . A 366 PRO CB . 17812 1 672 . 1 1 56 56 PRO CG C 13 27.311 0.086 . 1 . . . A 366 PRO CG . 17812 1 673 . 1 1 56 56 PRO CD C 13 51.691 0.435 . 1 . . . A 366 PRO CD . 17812 1 674 . 1 1 57 57 SER H H 1 8.648 0.004 . 1 . . . A 367 SER H . 17812 1 675 . 1 1 57 57 SER HA H 1 4.456 0.042 . 1 . . . A 367 SER HA . 17812 1 676 . 1 1 57 57 SER HB2 H 1 3.942 0.036 . 2 . . . A 367 SER HB2 . 17812 1 677 . 1 1 57 57 SER HB3 H 1 3.857 0.026 . 2 . . . A 367 SER HB3 . 17812 1 678 . 1 1 57 57 SER C C 13 174.796 0.000 . 1 . . . A 367 SER C . 17812 1 679 . 1 1 57 57 SER CA C 13 58.855 0.363 . 1 . . . A 367 SER CA . 17812 1 680 . 1 1 57 57 SER CB C 13 64.091 0.401 . 1 . . . A 367 SER CB . 17812 1 681 . 1 1 57 57 SER N N 15 116.079 0.020 . 1 . . . A 367 SER N . 17812 1 682 . 1 1 58 58 GLU H H 1 8.629 0.157 . 1 . . . A 368 GLU H . 17812 1 683 . 1 1 58 58 GLU HA H 1 4.275 0.011 . 1 . . . A 368 GLU HA . 17812 1 684 . 1 1 58 58 GLU HB2 H 1 2.308 0.003 . 2 . . . A 368 GLU HB2 . 17812 1 685 . 1 1 58 58 GLU HB3 H 1 2.132 0.007 . 2 . . . A 368 GLU HB3 . 17812 1 686 . 1 1 58 58 GLU HG2 H 1 2.589 0.012 . 2 . . . A 368 GLU HG2 . 17812 1 687 . 1 1 58 58 GLU HG3 H 1 2.415 0.001 . 2 . . . A 368 GLU HG3 . 17812 1 688 . 1 1 58 58 GLU CA C 13 57.631 0.271 . 1 . . . A 368 GLU CA . 17812 1 689 . 1 1 58 58 GLU CB C 13 30.124 0.088 . 1 . . . A 368 GLU CB . 17812 1 690 . 1 1 58 58 GLU CG C 13 36.993 0.144 . 1 . . . A 368 GLU CG . 17812 1 691 . 1 1 58 58 GLU N N 15 122.642 0.119 . 1 . . . A 368 GLU N . 17812 1 692 . 1 1 59 59 ASP H H 1 8.614 0.026 . 1 . . . A 369 ASP H . 17812 1 693 . 1 1 59 59 ASP HA H 1 4.332 0.009 . 1 . . . A 369 ASP HA . 17812 1 694 . 1 1 59 59 ASP HB2 H 1 2.774 0.010 . 2 . . . A 369 ASP HB2 . 17812 1 695 . 1 1 59 59 ASP HB3 H 1 2.685 0.030 . 2 . . . A 369 ASP HB3 . 17812 1 696 . 1 1 59 59 ASP CA C 13 57.181 0.123 . 1 . . . A 369 ASP CA . 17812 1 697 . 1 1 59 59 ASP CB C 13 41.404 0.054 . 1 . . . A 369 ASP CB . 17812 1 698 . 1 1 59 59 ASP N N 15 120.686 0.049 . 1 . . . A 369 ASP N . 17812 1 699 . 1 1 60 60 GLU H H 1 7.823 0.037 . 1 . . . A 370 GLU H . 17812 1 700 . 1 1 60 60 GLU HA H 1 4.861 0.021 . 1 . . . A 370 GLU HA . 17812 1 701 . 1 1 60 60 GLU HB2 H 1 1.897 0.019 . 2 . . . A 370 GLU HB2 . 17812 1 702 . 1 1 60 60 GLU HB3 H 1 1.897 0.019 . 2 . . . A 370 GLU HB3 . 17812 1 703 . 1 1 60 60 GLU HG2 H 1 2.236 0.005 . 2 . . . A 370 GLU HG2 . 17812 1 704 . 1 1 60 60 GLU HG3 H 1 2.097 0.116 . 2 . . . A 370 GLU HG3 . 17812 1 705 . 1 1 60 60 GLU C C 13 175.047 0.000 . 1 . . . A 370 GLU C . 17812 1 706 . 1 1 60 60 GLU CA C 13 54.687 0.174 . 1 . . . A 370 GLU CA . 17812 1 707 . 1 1 60 60 GLU CB C 13 32.837 0.107 . 1 . . . A 370 GLU CB . 17812 1 708 . 1 1 60 60 GLU CG C 13 36.286 0.089 . 1 . . . A 370 GLU CG . 17812 1 709 . 1 1 60 60 GLU N N 15 115.631 0.242 . 1 . . . A 370 GLU N . 17812 1 710 . 1 1 61 61 TRP H H 1 9.205 0.021 . 1 . . . A 371 TRP H . 17812 1 711 . 1 1 61 61 TRP HA H 1 4.311 0.014 . 1 . . . A 371 TRP HA . 17812 1 712 . 1 1 61 61 TRP HB2 H 1 3.195 0.007 . 2 . . . A 371 TRP HB2 . 17812 1 713 . 1 1 61 61 TRP HB3 H 1 2.896 0.017 . 2 . . . A 371 TRP HB3 . 17812 1 714 . 1 1 61 61 TRP HD1 H 1 7.319 0.010 . 1 . . . A 371 TRP HD1 . 17812 1 715 . 1 1 61 61 TRP HE3 H 1 7.107 0.007 . 1 . . . A 371 TRP HE3 . 17812 1 716 . 1 1 61 61 TRP HZ3 H 1 6.096 0.000 . 1 . . . A 371 TRP HZ3 . 17812 1 717 . 1 1 61 61 TRP C C 13 171.586 0.000 . 1 . . . A 371 TRP C . 17812 1 718 . 1 1 61 61 TRP CA C 13 59.845 0.356 . 1 . . . A 371 TRP CA . 17812 1 719 . 1 1 61 61 TRP CB C 13 31.317 0.182 . 1 . . . A 371 TRP CB . 17812 1 720 . 1 1 61 61 TRP N N 15 124.056 0.154 . 1 . . . A 371 TRP N . 17812 1 721 . 1 1 62 62 TYR H H 1 6.907 0.016 . 1 . . . A 372 TYR H . 17812 1 722 . 1 1 62 62 TYR HA H 1 5.217 0.014 . 1 . . . A 372 TYR HA . 17812 1 723 . 1 1 62 62 TYR HB2 H 1 2.439 0.026 . 2 . . . A 372 TYR HB2 . 17812 1 724 . 1 1 62 62 TYR HB3 H 1 2.157 0.006 . 2 . . . A 372 TYR HB3 . 17812 1 725 . 1 1 62 62 TYR HD1 H 1 6.930 0.005 . 3 . . . A 372 TYR HD1 . 17812 1 726 . 1 1 62 62 TYR HD2 H 1 6.930 0.005 . 3 . . . A 372 TYR HD2 . 17812 1 727 . 1 1 62 62 TYR HE1 H 1 6.663 0.012 . 3 . . . A 372 TYR HE1 . 17812 1 728 . 1 1 62 62 TYR HE2 H 1 6.663 0.012 . 3 . . . A 372 TYR HE2 . 17812 1 729 . 1 1 62 62 TYR C C 13 173.821 0.000 . 1 . . . A 372 TYR C . 17812 1 730 . 1 1 62 62 TYR CA C 13 54.963 0.137 . 1 . . . A 372 TYR CA . 17812 1 731 . 1 1 62 62 TYR CB C 13 41.593 0.119 . 1 . . . A 372 TYR CB . 17812 1 732 . 1 1 62 62 TYR N N 15 122.933 0.020 . 1 . . . A 372 TYR N . 17812 1 733 . 1 1 63 63 CYS H H 1 9.310 0.025 . 1 . . . A 373 CYS H . 17812 1 734 . 1 1 63 63 CYS HA H 1 3.530 0.006 . 1 . . . A 373 CYS HA . 17812 1 735 . 1 1 63 63 CYS HB2 H 1 2.413 0.016 . 2 . . . A 373 CYS HB2 . 17812 1 736 . 1 1 63 63 CYS HB3 H 1 2.095 0.030 . 2 . . . A 373 CYS HB3 . 17812 1 737 . 1 1 63 63 CYS CA C 13 57.539 0.148 . 1 . . . A 373 CYS CA . 17812 1 738 . 1 1 63 63 CYS CB C 13 30.549 0.126 . 1 . . . A 373 CYS CB . 17812 1 739 . 1 1 63 63 CYS N N 15 127.647 0.057 . 1 . . . A 373 CYS N . 17812 1 740 . 1 1 64 64 PRO HA H 1 3.987 0.007 . 1 . . . A 374 PRO HA . 17812 1 741 . 1 1 64 64 PRO HB2 H 1 2.423 0.011 . 2 . . . A 374 PRO HB2 . 17812 1 742 . 1 1 64 64 PRO HB3 H 1 1.958 0.010 . 2 . . . A 374 PRO HB3 . 17812 1 743 . 1 1 64 64 PRO HG2 H 1 1.825 0.000 . 2 . . . A 374 PRO HG2 . 17812 1 744 . 1 1 64 64 PRO HG3 H 1 1.641 0.000 . 2 . . . A 374 PRO HG3 . 17812 1 745 . 1 1 64 64 PRO HD2 H 1 3.274 0.015 . 2 . . . A 374 PRO HD2 . 17812 1 746 . 1 1 64 64 PRO HD3 H 1 3.242 0.008 . 2 . . . A 374 PRO HD3 . 17812 1 747 . 1 1 64 64 PRO C C 13 178.008 0.000 . 1 . . . A 374 PRO C . 17812 1 748 . 1 1 64 64 PRO CA C 13 65.504 0.152 . 1 . . . A 374 PRO CA . 17812 1 749 . 1 1 64 64 PRO CB C 13 32.293 0.125 . 1 . . . A 374 PRO CB . 17812 1 750 . 1 1 64 64 PRO CG C 13 27.243 1.737 . 1 . . . A 374 PRO CG . 17812 1 751 . 1 1 64 64 PRO CD C 13 50.111 0.132 . 1 . . . A 374 PRO CD . 17812 1 752 . 1 1 65 65 GLU H H 1 8.111 0.037 . 1 . . . A 375 GLU H . 17812 1 753 . 1 1 65 65 GLU HA H 1 4.237 0.009 . 1 . . . A 375 GLU HA . 17812 1 754 . 1 1 65 65 GLU HB2 H 1 2.177 0.007 . 2 . . . A 375 GLU HB2 . 17812 1 755 . 1 1 65 65 GLU HB3 H 1 2.177 0.007 . 2 . . . A 375 GLU HB3 . 17812 1 756 . 1 1 65 65 GLU HG2 H 1 2.448 0.011 . 2 . . . A 375 GLU HG2 . 17812 1 757 . 1 1 65 65 GLU HG3 H 1 2.333 0.008 . 2 . . . A 375 GLU HG3 . 17812 1 758 . 1 1 65 65 GLU C C 13 177.054 0.000 . 1 . . . A 375 GLU C . 17812 1 759 . 1 1 65 65 GLU CA C 13 58.479 0.114 . 1 . . . A 375 GLU CA . 17812 1 760 . 1 1 65 65 GLU CB C 13 30.939 0.157 . 1 . . . A 375 GLU CB . 17812 1 761 . 1 1 65 65 GLU CG C 13 37.479 0.169 . 1 . . . A 375 GLU CG . 17812 1 762 . 1 1 65 65 GLU N N 15 116.759 0.049 . 1 . . . A 375 GLU N . 17812 1 763 . 1 1 66 66 CYS H H 1 8.075 0.015 . 1 . . . A 376 CYS H . 17812 1 764 . 1 1 66 66 CYS HA H 1 4.055 0.006 . 1 . . . A 376 CYS HA . 17812 1 765 . 1 1 66 66 CYS HB2 H 1 2.878 0.012 . 2 . . . A 376 CYS HB2 . 17812 1 766 . 1 1 66 66 CYS HB3 H 1 2.741 0.007 . 2 . . . A 376 CYS HB3 . 17812 1 767 . 1 1 66 66 CYS CA C 13 62.498 0.099 . 1 . . . A 376 CYS CA . 17812 1 768 . 1 1 66 66 CYS CB C 13 31.379 0.179 . 1 . . . A 376 CYS CB . 17812 1 769 . 1 1 66 66 CYS N N 15 122.642 0.041 . 1 . . . A 376 CYS N . 17812 1 770 . 1 1 67 67 ARG H H 1 7.856 0.026 . 1 . . . A 377 ARG H . 17812 1 771 . 1 1 67 67 ARG HA H 1 3.948 0.012 . 1 . . . A 377 ARG HA . 17812 1 772 . 1 1 67 67 ARG HB2 H 1 1.655 0.024 . 2 . . . A 377 ARG HB2 . 17812 1 773 . 1 1 67 67 ARG HB3 H 1 1.561 0.013 . 2 . . . A 377 ARG HB3 . 17812 1 774 . 1 1 67 67 ARG HG2 H 1 1.465 0.012 . 2 . . . A 377 ARG HG2 . 17812 1 775 . 1 1 67 67 ARG HG3 H 1 1.426 0.010 . 2 . . . A 377 ARG HG3 . 17812 1 776 . 1 1 67 67 ARG HD2 H 1 3.017 0.017 . 2 . . . A 377 ARG HD2 . 17812 1 777 . 1 1 67 67 ARG HD3 H 1 3.017 0.017 . 2 . . . A 377 ARG HD3 . 17812 1 778 . 1 1 67 67 ARG C C 13 177.100 0.154 . 1 . . . A 377 ARG C . 17812 1 779 . 1 1 67 67 ARG CB C 13 30.678 0.161 . 1 . . . A 377 ARG CB . 17812 1 780 . 1 1 67 67 ARG CG C 13 26.332 0.149 . 1 . . . A 377 ARG CG . 17812 1 781 . 1 1 67 67 ARG CD C 13 43.726 0.197 . 1 . . . A 377 ARG CD . 17812 1 782 . 1 1 67 67 ARG N N 15 117.680 0.039 . 1 . . . A 377 ARG N . 17812 1 783 . 1 1 68 68 ASN H H 1 8.189 0.033 . 1 . . . A 378 ASN H . 17812 1 784 . 1 1 68 68 ASN HA H 1 4.695 0.007 . 1 . . . A 378 ASN HA . 17812 1 785 . 1 1 68 68 ASN HB2 H 1 2.785 0.010 . 2 . . . A 378 ASN HB2 . 17812 1 786 . 1 1 68 68 ASN HB3 H 1 2.603 0.009 . 2 . . . A 378 ASN HB3 . 17812 1 787 . 1 1 68 68 ASN HD21 H 1 6.790 0.006 . 1 . . . A 378 ASN HD21 . 17812 1 788 . 1 1 68 68 ASN HD22 H 1 7.480 0.006 . 1 . . . A 378 ASN HD22 . 17812 1 789 . 1 1 68 68 ASN C C 13 173.554 0.000 . 1 . . . A 378 ASN C . 17812 1 790 . 1 1 68 68 ASN CA C 13 53.204 0.203 . 1 . . . A 378 ASN CA . 17812 1 791 . 1 1 68 68 ASN CB C 13 39.516 0.131 . 1 . . . A 378 ASN CB . 17812 1 792 . 1 1 68 68 ASN N N 15 119.726 0.023 . 1 . . . A 378 ASN N . 17812 1 793 . 1 1 68 68 ASN ND2 N 15 112.914 0.059 . 1 . . . A 378 ASN ND2 . 17812 1 794 . 1 1 69 69 ASP H H 1 7.946 0.011 . 1 . . . A 379 ASP H . 17812 1 795 . 1 1 69 69 ASP HA H 1 4.344 0.008 . 1 . . . A 379 ASP HA . 17812 1 796 . 1 1 69 69 ASP HB2 H 1 2.777 0.012 . 2 . . . A 379 ASP HB2 . 17812 1 797 . 1 1 69 69 ASP HB3 H 1 2.591 0.008 . 2 . . . A 379 ASP HB3 . 17812 1 798 . 1 1 69 69 ASP CA C 13 55.986 0.087 . 1 . . . A 379 ASP CA . 17812 1 799 . 1 1 69 69 ASP CB C 13 42.391 0.125 . 1 . . . A 379 ASP CB . 17812 1 800 . 1 1 69 69 ASP N N 15 125.940 0.025 . 1 . . . A 379 ASP N . 17812 1 stop_ save_