data_11360 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11360 _Entry.Title ; Assigned chemical shifts of the zf-CW domain with H3 trimethyl K4 peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-09-07 _Entry.Accession_date 2010-09-07 _Entry.Last_release_date 2011-01-04 _Entry.Original_release_date 2011-01-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.14 _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 F. He . . . 11360 2 Y. Muto . . . 11360 3 M. Inoue . . . 11360 4 T. Kigawa . . . 11360 5 M. Shirouzu . . . 11360 6 T. Terada . . . 11360 7 S. Yokoyama . . . 11360 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 . 'Protein 3000' 'RIKEN Structural Genomics/Proteomics Initiative (RSGI)' . 11360 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11360 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 57 11360 '1H chemical shifts' 57 11360 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-01-04 2010-09-07 original author . 11360 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 11358 'Assigned chemical shifts of the zf-CW domain with H3 peptide' 11360 BMRB 11359 'Assigned chemical shifts of the zf-CW domain with H3 dimethyl K4 peptide' 11360 BMRB 11361 'Assigned chemical shifts of the zf-CW domain with H4 trimethyl K20 peptide' 11360 BMRB 11362 'Assigned chemical shifts of the zf-CW domain in zinc finger CW-type PWWP domain protein 1' 11360 PDB 2E61 'BMRB Entry Tracking System' 11360 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 11360 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20826339 _Citation.Full_citation . _Citation.Title 'Structural insight into the zinc finger CW domain as a histone modification reader.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 18 _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 1127 _Citation.Page_last 1139 _Citation.Year 2010 _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 Fahu He . . . 11360 1 2 Takashi Umehara . . . 11360 1 3 Kohei Saito . . . 11360 1 4 Takushi Harada . . . 11360 1 5 Satoru Watanabe . . . 11360 1 6 Takashi Yabuki . . . 11360 1 7 Takanori Kigawa . . . 11360 1 8 Mari Takahashi . . . 11360 1 9 Kanako Kuwasako . . . 11360 1 10 Kengo Tsuda . . . 11360 1 11 Takayoshi Matsuda . . . 11360 1 12 Masaaki Aoki . . . 11360 1 13 Eiko Seki . . . 11360 1 14 Naohiro Kobayashi . . . 11360 1 15 Peter Guntert . . . 11360 1 16 Shigeyuki Yokoyama . . . 11360 1 17 Yutaka Muto . . . 11360 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11360 _Assembly.ID 1 _Assembly.Name 'Zinc finger CW-type PWWP domain protein 1' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 'zf-CW domain' 1 $entity_1 A . yes native no no . . . 11360 1 2 'ZINC ION' 2 $ZN B . no native no no . . . 11360 1 3 'H3 trimethyl K4 peptide' 3 $entity_3 C . no native no no . . . 11360 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 'zf-CW domain' 1 CYS 21 21 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . 21 CYS SG . . . . ZN 11360 1 2 coordination single . 1 'zf-CW domain' 1 CYS 26 26 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . 26 CYS SG . . . . ZN 11360 1 3 coordination single . 1 'zf-CW domain' 1 CYS 47 47 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . 47 CYS SG . . . . ZN 11360 1 4 coordination single . 1 'zf-CW domain' 1 CYS 58 58 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . 58 CYS SG . . . . ZN 11360 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID . . 1 1 CYS 47 47 HG . 47 CYS HG 11360 1 . . 1 1 CYS 58 58 HG . 58 CYS HG 11360 1 . . 1 1 CYS 21 21 HG . 21 CYS HG 11360 1 . . 1 1 CYS 26 26 HG . 26 CYS HG 11360 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2e61 . . . . . . 11360 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 11360 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'zf-CW domain' _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 ; GSSGSSGEISGFGQCLVWVQ CSFPNCGKWRRLCGNIDPSV LPDNWSCDQNTDVQYNRCDI PEETWTGLE ; _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 'free and other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 11115 . "zf-CW domain" . . . . . 100.00 69 100.00 100.00 1.57e-41 . . . . 11360 1 2 no BMRB 11358 . "zf-CW domain" . . . . . 100.00 69 100.00 100.00 1.57e-41 . . . . 11360 1 3 no BMRB 11359 . "zf-CW domain" . . . . . 100.00 69 100.00 100.00 1.57e-41 . . . . 11360 1 4 no BMRB 11361 . "zf-CW domain" . . . . . 100.00 69 100.00 100.00 1.57e-41 . . . . 11360 1 5 no BMRB 11362 . "zf-CW domain" . . . . . 100.00 69 100.00 100.00 1.57e-41 . . . . 11360 1 6 no PDB 2E61 . "Solution Structure Of The Zf-Cw Domain In Zinc Finger Cw-Type Pwwp Domain Protein 1" . . . . . 100.00 69 100.00 100.00 1.57e-41 . . . . 11360 1 7 no PDB 2RR4 . "Complex Structure Of The Zf-Cw Domain And The H3k4me3 Peptide" . . . . . 100.00 69 100.00 100.00 1.57e-41 . . . . 11360 1 8 no DBJ BAA91424 . "unnamed protein product [Homo sapiens]" . . . . . 92.75 403 98.44 98.44 6.04e-38 . . . . 11360 1 9 no DBJ BAC04028 . "unnamed protein product [Homo sapiens]" . . . . . 94.20 468 96.92 96.92 1.44e-36 . . . . 11360 1 10 no DBJ BAG62414 . "unnamed protein product [Homo sapiens]" . . . . . 92.75 524 98.44 98.44 3.75e-38 . . . . 11360 1 11 no DBJ BAG63489 . "unnamed protein product [Homo sapiens]" . . . . . 92.75 609 98.44 98.44 2.63e-38 . . . . 11360 1 12 no EMBL CAB66669 . "hypothetical protein [Homo sapiens]" . . . . . 92.75 494 98.44 98.44 2.53e-38 . . . . 11360 1 13 no GB AAH02725 . "ZCWPW1 protein [Homo sapiens]" . . . . . 92.75 477 98.44 98.44 3.78e-38 . . . . 11360 1 14 no GB AIC60275 . "ZCWPW1, partial [synthetic construct]" . . . . . 92.75 477 98.44 98.44 3.78e-38 . . . . 11360 1 15 no GB EAW76538 . "zinc finger, CW type with PWWP domain 1, isoform CRA_a [Homo sapiens]" . . . . . 92.75 649 98.44 98.44 2.66e-38 . . . . 11360 1 16 no GB EAW76539 . "zinc finger, CW type with PWWP domain 1, isoform CRA_b, partial [Homo sapiens]" . . . . . 91.30 598 100.00 100.00 2.22e-38 . . . . 11360 1 17 no GB EAW76540 . "zinc finger, CW type with PWWP domain 1, isoform CRA_c [Homo sapiens]" . . . . . 92.75 524 98.44 98.44 3.75e-38 . . . . 11360 1 18 no REF NP_001244937 . "zinc finger CW-type PWWP domain protein 1 isoform 2 [Homo sapiens]" . . . . . 92.75 524 98.44 98.44 3.75e-38 . . . . 11360 1 19 no REF NP_060454 . "zinc finger CW-type PWWP domain protein 1 isoform 1 [Homo sapiens]" . . . . . 92.75 648 98.44 98.44 2.51e-38 . . . . 11360 1 20 no REF XP_002803268 . "PREDICTED: zinc finger CW-type PWWP domain protein 1-like [Macaca mulatta]" . . . . . 91.30 577 98.41 98.41 2.69e-37 . . . . 11360 1 21 no REF XP_003318693 . "PREDICTED: zinc finger CW-type PWWP domain protein 1 isoform X4 [Pan troglodytes]" . . . . . 91.30 648 100.00 100.00 2.53e-38 . . . . 11360 1 22 no REF XP_003318694 . "PREDICTED: zinc finger CW-type PWWP domain protein 1 isoform X11 [Pan troglodytes]" . . . . . 92.75 524 98.44 98.44 4.23e-38 . . . . 11360 1 23 no SP Q9H0M4 . "RecName: Full=Zinc finger CW-type PWWP domain protein 1" . . . . . 92.75 648 98.44 98.44 2.51e-38 . . . . 11360 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'zf-CW domain' . 11360 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 . GLY . 11360 1 2 . SER . 11360 1 3 . SER . 11360 1 4 . GLY . 11360 1 5 . SER . 11360 1 6 . SER . 11360 1 7 . GLY . 11360 1 8 . GLU . 11360 1 9 . ILE . 11360 1 10 . SER . 11360 1 11 . GLY . 11360 1 12 . PHE . 11360 1 13 . GLY . 11360 1 14 . GLN . 11360 1 15 . CYS . 11360 1 16 . LEU . 11360 1 17 . VAL . 11360 1 18 . TRP . 11360 1 19 . VAL . 11360 1 20 . GLN . 11360 1 21 . CYS . 11360 1 22 . SER . 11360 1 23 . PHE . 11360 1 24 . PRO . 11360 1 25 . ASN . 11360 1 26 . CYS . 11360 1 27 . GLY . 11360 1 28 . LYS . 11360 1 29 . TRP . 11360 1 30 . ARG . 11360 1 31 . ARG . 11360 1 32 . LEU . 11360 1 33 . CYS . 11360 1 34 . GLY . 11360 1 35 . ASN . 11360 1 36 . ILE . 11360 1 37 . ASP . 11360 1 38 . PRO . 11360 1 39 . SER . 11360 1 40 . VAL . 11360 1 41 . LEU . 11360 1 42 . PRO . 11360 1 43 . ASP . 11360 1 44 . ASN . 11360 1 45 . TRP . 11360 1 46 . SER . 11360 1 47 . CYS . 11360 1 48 . ASP . 11360 1 49 . GLN . 11360 1 50 . ASN . 11360 1 51 . THR . 11360 1 52 . ASP . 11360 1 53 . VAL . 11360 1 54 . GLN . 11360 1 55 . TYR . 11360 1 56 . ASN . 11360 1 57 . ARG . 11360 1 58 . CYS . 11360 1 59 . ASP . 11360 1 60 . ILE . 11360 1 61 . PRO . 11360 1 62 . GLU . 11360 1 63 . GLU . 11360 1 64 . THR . 11360 1 65 . TRP . 11360 1 66 . THR . 11360 1 67 . GLY . 11360 1 68 . LEU . 11360 1 69 . GLU . 11360 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 . GLY 1 1 11360 1 . SER 2 2 11360 1 . SER 3 3 11360 1 . GLY 4 4 11360 1 . SER 5 5 11360 1 . SER 6 6 11360 1 . GLY 7 7 11360 1 . GLU 8 8 11360 1 . ILE 9 9 11360 1 . SER 10 10 11360 1 . GLY 11 11 11360 1 . PHE 12 12 11360 1 . GLY 13 13 11360 1 . GLN 14 14 11360 1 . CYS 15 15 11360 1 . LEU 16 16 11360 1 . VAL 17 17 11360 1 . TRP 18 18 11360 1 . VAL 19 19 11360 1 . GLN 20 20 11360 1 . CYS 21 21 11360 1 . SER 22 22 11360 1 . PHE 23 23 11360 1 . PRO 24 24 11360 1 . ASN 25 25 11360 1 . CYS 26 26 11360 1 . GLY 27 27 11360 1 . LYS 28 28 11360 1 . TRP 29 29 11360 1 . ARG 30 30 11360 1 . ARG 31 31 11360 1 . LEU 32 32 11360 1 . CYS 33 33 11360 1 . GLY 34 34 11360 1 . ASN 35 35 11360 1 . ILE 36 36 11360 1 . ASP 37 37 11360 1 . PRO 38 38 11360 1 . SER 39 39 11360 1 . VAL 40 40 11360 1 . LEU 41 41 11360 1 . PRO 42 42 11360 1 . ASP 43 43 11360 1 . ASN 44 44 11360 1 . TRP 45 45 11360 1 . SER 46 46 11360 1 . CYS 47 47 11360 1 . ASP 48 48 11360 1 . GLN 49 49 11360 1 . ASN 50 50 11360 1 . THR 51 51 11360 1 . ASP 52 52 11360 1 . VAL 53 53 11360 1 . GLN 54 54 11360 1 . TYR 55 55 11360 1 . ASN 56 56 11360 1 . ARG 57 57 11360 1 . CYS 58 58 11360 1 . ASP 59 59 11360 1 . ILE 60 60 11360 1 . PRO 61 61 11360 1 . GLU 62 62 11360 1 . GLU 63 63 11360 1 . THR 64 64 11360 1 . TRP 65 65 11360 1 . THR 66 66 11360 1 . GLY 67 67 11360 1 . LEU 68 68 11360 1 . GLU 69 69 11360 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 11360 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 11360 2 stop_ save_ save_entity_3 _Entity.Sf_category entity _Entity.Sf_framecode entity_3 _Entity.Entry_ID 11360 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name 'H3 trimethyl K4 peptide' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ARTXQTARKSTGGKAPRKQL ; _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 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-31 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 11359 . "H3 dimethyl K4 peptide" . . . . . 100.00 20 100.00 100.00 3.17e-02 . . . . 11360 3 2 no PDB 1PU9 . "Crystal Structure Of Tetrahymena Gcn5 With Bound Coenzyme A And A 19-Residue Histone H3 Peptide" . . . . . 80.00 19 100.00 100.00 1.25e+00 . . . . 11360 3 3 no PDB 2UXN . "Structural Basis Of Histone Demethylation By Lsd1 Revealed By Suicide Inactivation" . . . . . 100.00 21 100.00 100.00 3.01e-02 . . . . 11360 3 4 no PDB 3N9P . "Cekdm7a From C.Elegans, Complex With H3k4me3k27me2 Peptide And Nog" . . . . . 100.00 32 100.00 100.00 2.55e-02 . . . . 11360 3 5 no PDB 4MZG . "Crystal Structure Of Human Spindlin1 Bound To Histone H3k4me3 Peptide" . . . . . 100.00 20 100.00 100.00 3.17e-02 . . . . 11360 3 6 no EMBL CAT02683 . "histone H3 [Phlesirtes merumontanus]" . . . . . 75.00 113 100.00 100.00 5.46e+00 . . . . 11360 3 7 no EMBL CAT02685 . "histone H3 [Phlesirtes merumontanus]" . . . . . 75.00 113 100.00 100.00 5.46e+00 . . . . 11360 3 8 no EMBL CAT02686 . "histone H3 [Conocephalus kilimandjaricus]" . . . . . 75.00 113 100.00 100.00 5.46e+00 . . . . 11360 3 9 no EMBL CAT02687 . "histone H3 [Chortoscirtes pseudomeruensis]" . . . . . 75.00 113 100.00 100.00 5.46e+00 . . . . 11360 3 10 no EMBL CAT02689 . "histone H3 [Chortoscirtes meruensis]" . . . . . 75.00 113 100.00 100.00 5.46e+00 . . . . 11360 3 11 no GB AAT28135 . "histone H3, partial [Machilis sp. BYU_ACAR003]" . . . . . 80.00 118 100.00 100.00 1.08e+00 . . . . 11360 3 12 no GB AAT28136 . "histone H3, partial [Blattidae sp. BYU_ACBL002]" . . . . . 80.00 118 100.00 100.00 1.08e+00 . . . . 11360 3 13 no GB AAT28137 . "histone H3, partial [Blattidae sp. BYU_ACBL003]" . . . . . 80.00 118 100.00 100.00 1.08e+00 . . . . 11360 3 14 no GB AAT28138 . "histone H3, partial [Cryptocercus punctulatus]" . . . . . 80.00 118 100.00 100.00 1.08e+00 . . . . 11360 3 15 no GB AAT28139 . "histone H3, partial [Blatta orientalis]" . . . . . 80.00 118 100.00 100.00 1.08e+00 . . . . 11360 3 16 no REF XP_001194483 . "PREDICTED: histone H3, embryonic-like [Strongylocentrotus purpuratus]" . . . . . 80.00 133 100.00 100.00 1.21e+00 . . . . 11360 3 17 no REF XP_002028918 . "GL16975 [Drosophila persimilis]" . . . . . 75.00 130 100.00 100.00 7.52e+00 . . . . 11360 3 18 no REF XP_002904927 . "histone H3.3 [Phytophthora infestans T30-4]" . . . . . 80.00 179 100.00 100.00 3.68e+00 . . . . 11360 3 19 no REF XP_002927153 . "PREDICTED: histone H3.1-like [Ailuropoda melanoleuca]" . . . . . 80.00 141 100.00 100.00 1.49e+00 . . . . 11360 3 20 no REF XP_003502247 . "PREDICTED: histone H3.1 isoform X1 [Cricetulus griseus]" . . . . . 80.00 149 100.00 100.00 1.74e+00 . . . . 11360 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 11360 3 2 . ARG . 11360 3 3 . THR . 11360 3 4 . M3L . 11360 3 5 . GLN . 11360 3 6 . THR . 11360 3 7 . ALA . 11360 3 8 . ARG . 11360 3 9 . LYS . 11360 3 10 . SER . 11360 3 11 . THR . 11360 3 12 . GLY . 11360 3 13 . GLY . 11360 3 14 . LYS . 11360 3 15 . ALA . 11360 3 16 . PRO . 11360 3 17 . ARG . 11360 3 18 . LYS . 11360 3 19 . GLN . 11360 3 20 . LEU . 11360 3 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 11360 3 . ARG 2 2 11360 3 . THR 3 3 11360 3 . M3L 4 4 11360 3 . GLN 5 5 11360 3 . THR 6 6 11360 3 . ALA 7 7 11360 3 . ARG 8 8 11360 3 . LYS 9 9 11360 3 . SER 10 10 11360 3 . THR 11 11 11360 3 . GLY 12 12 11360 3 . GLY 13 13 11360 3 . LYS 14 14 11360 3 . ALA 15 15 11360 3 . PRO 16 16 11360 3 . ARG 17 17 11360 3 . LYS 18 18 11360 3 . GLN 19 19 11360 3 . LEU 20 20 11360 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 11360 _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 . . . . . . . . . . . . . . . . . . . . . 11360 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 11360 _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 . 'cell free synthesis' 'E. coli - cell free' 'E. coli' . 562 Escherichia coli . . . . . . . . . . . . . plasmid . . P060116-12 . . . . . . 11360 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 11360 _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 . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _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 Tue Jun 9 16:52:42 2009 ; _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=1/Zn/q+2 InChI InChI 1.02b 11360 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 11360 ZN [Zn++] SMILES CACTVS 3.341 11360 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 11360 ZN [Zn+2] SMILES ACDLabs 10.04 11360 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 11360 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 11360 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 11360 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 11360 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 . . . . . . . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 . . 11360 ZN stop_ save_ save_chem_comp_M3L _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_M3L _Chem_comp.Entry_ID 11360 _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 . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _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 Tue Jun 9 15:04:00 2009 ; _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 11360 M3L C[N+](C)(C)CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 11360 M3L C[N+](C)(C)CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 11360 M3L C[N+](C)(C)CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 11360 M3L InChI=1/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/fC9H21N2O2/h12H/q+1 InChI InChI 1.02b 11360 M3L MXNRLFUSFKVQSK-BYHWLUTBDQ InChIKey InChI 1.02b 11360 M3L O=C(O)C(N)CCCC[N+](C)(C)C SMILES ACDLabs 10.04 11360 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 11360 M3L N-[(5S)-5-amino-5-carboxypentyl]-N,N-dimethylmethanaminium 'SYSTEMATIC NAME' ACDLabs 10.04 11360 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 C . C . . C . . N 0 . . . . . . . . . . -3.379 . 10.187 . 13.922 . 3.798 0.327 0.065 . . 11360 M3L CA . CA . . C . . S 0 . . . . . . . . . . -3.102 . 11.614 . 14.365 . 2.588 -0.365 -0.509 . . 11360 M3L CB . CB . . C . . N 0 . . . . . . . . . . -4.189 . 12.119 . 15.335 . 1.322 0.202 0.136 . . 11360 M3L CD . CD . . C . . N 0 . . . . . . . . . . -4.441 . 13.558 . 17.321 . -1.176 0.157 0.110 . . 11360 M3L CE . CE . . C . . N 0 . . . . . . . . . . -3.694 . 14.657 . 18.071 . -2.408 -0.455 -0.560 . . 11360 M3L CG . CG . . C . . N 0 . . . . . . . . . . -3.880 . 13.549 . 15.831 . 0.090 -0.410 -0.535 . . 11360 M3L CM1 . CM1 . . C . . N 0 . . . . . . . . . . -4.397 . 14.369 . 20.286 . -3.648 1.549 -0.111 . . 11360 M3L CM2 . CM2 . . C . . N 0 . . . . . . . . . . -4.155 . 16.639 . 19.590 . -3.632 -0.237 1.491 . . 11360 M3L CM3 . CM3 . . C . . N 0 . . . . . . . . . . -5.970 . 15.303 . 18.583 . -4.806 -0.498 -0.585 . . 11360 M3L H . H . . H . . N 0 . . . . . . . . . . -2.094 . 12.204 . 12.614 . 2.704 -1.910 0.766 . . 11360 M3L H2 . H2 . . H . . N 0 . . . . . . . . . . -2.573 . 13.463 . 13.613 . 1.802 -2.211 -0.544 . . 11360 M3L HA . HA . . H . . N 0 . . . . . . . . . . -2.146 . 11.591 . 14.939 . 2.553 -0.200 -1.586 . . 11360 M3L HB2 . HB2 . . H . . N 0 . . . . . . . . . . -5.204 . 12.054 . 14.880 . 1.304 1.285 0.010 . . 11360 M3L HB3 . HB3 . . H . . N 0 . . . . . . . . . . -4.337 . 11.414 . 16.186 . 1.315 -0.040 1.198 . . 11360 M3L HD2 . HD2 . . H . . N 0 . . . . . . . . . . -5.549 . 13.668 . 17.371 . -1.194 1.240 -0.016 . . 11360 M3L HD3 . HD3 . . H . . N 0 . . . . . . . . . . -4.374 . 12.563 . 17.820 . -1.182 -0.085 1.173 . . 11360 M3L HE2 . HE2 . . H . . N 0 . . . . . . . . . . -2.739 . 14.282 . 18.507 . -2.389 -1.537 -0.435 . . 11360 M3L HE3 . HE3 . . H . . N 0 . . . . . . . . . . -3.272 . 15.418 . 17.374 . -2.401 -0.212 -1.623 . . 11360 M3L HG2 . HG2 . . H . . N 0 . . . . . . . . . . -2.809 . 13.847 . 15.739 . 0.109 -1.492 -0.409 . . 11360 M3L HG3 . HG3 . . H . . N 0 . . . . . . . . . . -4.284 . 14.359 . 15.181 . 0.097 -0.167 -1.598 . . 11360 M3L HM11 . HM11 . . H . . N 0 . . . . . . . . . . -5.050 . 14.834 . 21.060 . -2.771 1.985 0.367 . . 11360 M3L HM12 . HM12 . . H . . N 0 . . . . . . . . . . -4.612 . 13.295 . 20.077 . -3.641 1.791 -1.173 . . 11360 M3L HM13 . HM13 . . H . . N 0 . . . . . . . . . . -3.339 . 14.210 . 20.601 . -4.550 1.953 0.349 . . 11360 M3L HM21 . HM21 . . H . . N 0 . . . . . . . . . . -4.808 . 17.104 . 20.364 . -4.534 0.167 1.950 . . 11360 M3L HM22 . HM22 . . H . . N 0 . . . . . . . . . . -3.101 . 16.605 . 19.953 . -3.614 -1.320 1.616 . . 11360 M3L HM23 . HM23 . . H . . N 0 . . . . . . . . . . -4.045 . 17.329 . 18.721 . -2.755 0.199 1.968 . . 11360 M3L HM31 . HM31 . . H . . N 0 . . . . . . . . . . -6.623 . 15.768 . 19.357 . -4.799 -0.255 -1.648 . . 11360 M3L HM32 . HM32 . . H . . N 0 . . . . . . . . . . -6.049 . 15.806 . 17.591 . -4.788 -1.581 -0.459 . . 11360 M3L HM33 . HM33 . . H . . N 0 . . . . . . . . . . -6.326 . 14.295 . 18.266 . -5.708 -0.094 -0.126 . . 11360 M3L HXT . HXT . . H . . N 0 . . . . . . . . . . -3.940 . 9.184 . 12.428 . 4.929 1.985 -0.016 . . 11360 M3L N . N . . N . . N 0 . . . . . . . . . . -2.814 . 12.539 . 13.256 . 2.673 -1.806 -0.237 . . 11360 M3L NZ . NZ . . N . . N 1 . . . . . . . . . . -4.572 . 15.283 . 19.112 . -3.623 0.090 0.059 . . 11360 M3L O . O . . O . . N 0 . . . . . . . . . . -3.248 . 9.276 . 14.755 . 4.447 -0.211 0.930 . . 11360 M3L OXT . OXT . . O . . N 0 . . . . . . . . . . -3.767 . 10.077 . 12.705 . 4.153 1.541 -0.384 . . 11360 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 . . . . 11360 M3L 2 . SING N H . . . . 11360 M3L 3 . SING N H2 . . . . 11360 M3L 4 . SING CA CB . . . . 11360 M3L 5 . SING CA C . . . . 11360 M3L 6 . SING CA HA . . . . 11360 M3L 7 . SING CB CG . . . . 11360 M3L 8 . SING CB HB2 . . . . 11360 M3L 9 . SING CB HB3 . . . . 11360 M3L 10 . SING CG CD . . . . 11360 M3L 11 . SING CG HG2 . . . . 11360 M3L 12 . SING CG HG3 . . . . 11360 M3L 13 . SING CD CE . . . . 11360 M3L 14 . SING CD HD2 . . . . 11360 M3L 15 . SING CD HD3 . . . . 11360 M3L 16 . SING CE NZ . . . . 11360 M3L 17 . SING CE HE2 . . . . 11360 M3L 18 . SING CE HE3 . . . . 11360 M3L 19 . SING NZ CM1 . . . . 11360 M3L 20 . SING NZ CM2 . . . . 11360 M3L 21 . SING NZ CM3 . . . . 11360 M3L 22 . DOUB C O . . . . 11360 M3L 23 . SING C OXT . . . . 11360 M3L 24 . SING OXT HXT . . . . 11360 M3L 25 . SING CM1 HM11 . . . . 11360 M3L 26 . SING CM1 HM12 . . . . 11360 M3L 27 . SING CM1 HM13 . . . . 11360 M3L 28 . SING CM2 HM21 . . . . 11360 M3L 29 . SING CM2 HM22 . . . . 11360 M3L 30 . SING CM2 HM23 . . . . 11360 M3L 31 . SING CM3 HM31 . . . . 11360 M3L 32 . SING CM3 HM32 . . . . 11360 M3L 33 . SING CM3 HM33 . . . . 11360 M3L stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11360 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 20mM d-Tris-HCl(pH {7.0);} 300uM {H3 peptide;} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 50uM ZnCl2+1mM {IDA;} 10% D2O, 90% H2O ; _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 'zf-CW domain' . . . 1 $entity_1 . protein . . . mM . . . . 11360 1 2 'H3 trimethyl K4 peptide' . . . 3 $entity_3 . protein . . . mM . . . . 11360 1 3 d-Tris-HCl 'natural abundance' . . . . . buffer 20 . . mM . . . . 11360 1 4 NaCl 'natural abundance' . . . . . salt 100 . . mM . . . . 11360 1 5 d-DTT 'natural abundance' . . . . . salt 1 . . mM . . . . 11360 1 6 NaN3 'natural abundance' . . . . . salt 0.02 . . % . . . . 11360 1 7 ZnCl2 'natural abundance' . . . . . salt 50 . . uM . . . . 11360 1 8 IDA 'natural abundance' . . . . . salt 1 . . mM . . . . 11360 1 9 H2O . . . . . . solvent 90 . . % . . . . 11360 1 10 D2O . . . . . . solvent 10 . . % . . . . 11360 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 11360 _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' 120 0.1 mM 11360 1 pH 7.0 0.05 pH 11360 1 pressure 1 0.001 atm 11360 1 temperature 298 0.1 K 11360 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 11360 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 11360 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11360 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11360 _Software.ID 2 _Software.Name NMRPipe _Software.Version 20031121 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, F.' . . 11360 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11360 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 11360 _Software.ID 3 _Software.Name NMRView _Software.Version 5.0.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, B.A.' . . 11360 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11360 3 stop_ save_ save_Kujira _Software.Sf_category software _Software.Sf_framecode Kujira _Software.Entry_ID 11360 _Software.ID 4 _Software.Name Kujira _Software.Version 0.9819 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Kobayashi, N.' . . 11360 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11360 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11360 _Software.ID 5 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, P.' . . 11360 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 11360 5 'structure solution' 11360 5 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 11360 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 11360 _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 Bruker AVANCE . 800 . . . 11360 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 11360 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 15N-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11360 1 2 '3D 13C-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11360 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode reference_1 _Chem_shift_reference.Entry_ID 11360 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 11360 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 . indirect 1.0 . . . . . . . . . 11360 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 11360 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_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 11360 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 '3D 15N-separated NOESY' 1 $sample_1 isotropic 11360 1 2 '3D 13C-separated NOESY' 1 $sample_1 isotropic 11360 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $XWINNMR . . 11360 1 2 $NMRPipe . . 11360 1 3 $NMRView . . 11360 1 4 $Kujira . . 11360 1 5 $CYANA . . 11360 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 7 7 GLY H H 1 8.354 0.030 . 1 . . . . 7 GLY H . 11360 1 2 . 1 1 7 7 GLY N N 15 110.559 0.300 . 1 . . . . 7 GLY N . 11360 1 3 . 1 1 8 8 GLU H H 1 8.198 0.030 . 1 . . . . 8 GLU H . 11360 1 4 . 1 1 8 8 GLU N N 15 120.671 0.300 . 1 . . . . 8 GLU N . 11360 1 5 . 1 1 9 9 ILE H H 1 8.204 0.030 . 1 . . . . 9 ILE H . 11360 1 6 . 1 1 9 9 ILE N N 15 121.778 0.300 . 1 . . . . 9 ILE N . 11360 1 7 . 1 1 10 10 SER H H 1 8.322 0.030 . 1 . . . . 10 SER H . 11360 1 8 . 1 1 10 10 SER N N 15 119.608 0.300 . 1 . . . . 10 SER N . 11360 1 9 . 1 1 11 11 GLY H H 1 8.299 0.030 . 1 . . . . 11 GLY H . 11360 1 10 . 1 1 11 11 GLY N N 15 110.734 0.300 . 1 . . . . 11 GLY N . 11360 1 11 . 1 1 12 12 PHE H H 1 8.125 0.030 . 1 . . . . 12 PHE H . 11360 1 12 . 1 1 12 12 PHE N N 15 119.840 0.300 . 1 . . . . 12 PHE N . 11360 1 13 . 1 1 13 13 GLY H H 1 8.360 0.030 . 1 . . . . 13 GLY H . 11360 1 14 . 1 1 13 13 GLY N N 15 110.305 0.300 . 1 . . . . 13 GLY N . 11360 1 15 . 1 1 14 14 GLN H H 1 8.155 0.030 . 1 . . . . 14 GLN H . 11360 1 16 . 1 1 14 14 GLN N N 15 119.370 0.300 . 1 . . . . 14 GLN N . 11360 1 17 . 1 1 17 17 VAL H H 1 8.350 0.030 . 1 . . . . 17 VAL H . 11360 1 18 . 1 1 17 17 VAL N N 15 122.638 0.300 . 1 . . . . 17 VAL N . 11360 1 19 . 1 1 18 18 TRP H H 1 9.409 0.030 . 1 . . . . 18 TRP H . 11360 1 20 . 1 1 18 18 TRP N N 15 128.470 0.300 . 1 . . . . 18 TRP N . 11360 1 21 . 1 1 19 19 VAL H H 1 9.303 0.030 . 1 . . . . 19 VAL H . 11360 1 22 . 1 1 19 19 VAL N N 15 120.458 0.300 . 1 . . . . 19 VAL N . 11360 1 23 . 1 1 20 20 GLN H H 1 7.864 0.030 . 1 . . . . 20 GLN H . 11360 1 24 . 1 1 20 20 GLN N N 15 126.848 0.300 . 1 . . . . 20 GLN N . 11360 1 25 . 1 1 21 21 CYS H H 1 8.966 0.030 . 1 . . . . 21 CYS H . 11360 1 26 . 1 1 21 21 CYS N N 15 129.603 0.300 . 1 . . . . 21 CYS N . 11360 1 27 . 1 1 22 22 SER H H 1 8.792 0.030 . 1 . . . . 22 SER H . 11360 1 28 . 1 1 22 22 SER N N 15 122.841 0.300 . 1 . . . . 22 SER N . 11360 1 29 . 1 1 23 23 PHE H H 1 8.959 0.030 . 1 . . . . 23 PHE H . 11360 1 30 . 1 1 23 23 PHE N N 15 127.567 0.300 . 1 . . . . 23 PHE N . 11360 1 31 . 1 1 25 25 ASN H H 1 8.305 0.030 . 1 . . . . 25 ASN H . 11360 1 32 . 1 1 25 25 ASN N N 15 113.002 0.300 . 1 . . . . 25 ASN N . 11360 1 33 . 1 1 26 26 CYS H H 1 7.989 0.030 . 1 . . . . 26 CYS H . 11360 1 34 . 1 1 26 26 CYS N N 15 123.502 0.300 . 1 . . . . 26 CYS N . 11360 1 35 . 1 1 27 27 GLY H H 1 7.271 0.030 . 1 . . . . 27 GLY H . 11360 1 36 . 1 1 27 27 GLY N N 15 104.289 0.300 . 1 . . . . 27 GLY N . 11360 1 37 . 1 1 28 28 LYS H H 1 8.784 0.030 . 1 . . . . 28 LYS H . 11360 1 38 . 1 1 28 28 LYS N N 15 123.359 0.300 . 1 . . . . 28 LYS N . 11360 1 39 . 1 1 29 29 TRP H H 1 9.537 0.030 . 1 . . . . 29 TRP H . 11360 1 40 . 1 1 29 29 TRP N N 15 121.994 0.300 . 1 . . . . 29 TRP N . 11360 1 41 . 1 1 30 30 ARG H H 1 9.328 0.030 . 1 . . . . 30 ARG H . 11360 1 42 . 1 1 30 30 ARG N N 15 122.256 0.300 . 1 . . . . 30 ARG N . 11360 1 43 . 1 1 31 31 ARG H H 1 8.276 0.030 . 1 . . . . 31 ARG H . 11360 1 44 . 1 1 31 31 ARG N N 15 125.272 0.300 . 1 . . . . 31 ARG N . 11360 1 45 . 1 1 32 32 LEU H H 1 8.602 0.030 . 1 . . . . 32 LEU H . 11360 1 46 . 1 1 32 32 LEU N N 15 127.671 0.300 . 1 . . . . 32 LEU N . 11360 1 47 . 1 1 33 33 CYS H H 1 8.370 0.030 . 1 . . . . 33 CYS H . 11360 1 48 . 1 1 33 33 CYS N N 15 121.470 0.300 . 1 . . . . 33 CYS N . 11360 1 49 . 1 1 34 34 GLY H H 1 8.390 0.030 . 1 . . . . 34 GLY H . 11360 1 50 . 1 1 34 34 GLY N N 15 110.023 0.300 . 1 . . . . 34 GLY N . 11360 1 51 . 1 1 35 35 ASN H H 1 7.531 0.030 . 1 . . . . 35 ASN H . 11360 1 52 . 1 1 35 35 ASN N N 15 111.919 0.300 . 1 . . . . 35 ASN N . 11360 1 53 . 1 1 36 36 ILE H H 1 7.507 0.030 . 1 . . . . 36 ILE H . 11360 1 54 . 1 1 36 36 ILE N N 15 120.695 0.300 . 1 . . . . 36 ILE N . 11360 1 55 . 1 1 37 37 ASP H H 1 8.228 0.030 . 1 . . . . 37 ASP H . 11360 1 56 . 1 1 37 37 ASP N N 15 126.088 0.300 . 1 . . . . 37 ASP N . 11360 1 57 . 1 1 39 39 SER H H 1 8.491 0.030 . 1 . . . . 39 SER H . 11360 1 58 . 1 1 39 39 SER N N 15 113.815 0.300 . 1 . . . . 39 SER N . 11360 1 59 . 1 1 40 40 VAL H H 1 7.479 0.030 . 1 . . . . 40 VAL H . 11360 1 60 . 1 1 40 40 VAL N N 15 115.552 0.300 . 1 . . . . 40 VAL N . 11360 1 61 . 1 1 41 41 LEU H H 1 7.342 0.030 . 1 . . . . 41 LEU H . 11360 1 62 . 1 1 41 41 LEU N N 15 124.369 0.300 . 1 . . . . 41 LEU N . 11360 1 63 . 1 1 43 43 ASP H H 1 8.622 0.030 . 1 . . . . 43 ASP H . 11360 1 64 . 1 1 43 43 ASP N N 15 120.268 0.300 . 1 . . . . 43 ASP N . 11360 1 65 . 1 1 44 44 ASN H H 1 8.180 0.030 . 1 . . . . 44 ASN H . 11360 1 66 . 1 1 44 44 ASN N N 15 116.319 0.300 . 1 . . . . 44 ASN N . 11360 1 67 . 1 1 45 45 TRP H H 1 7.931 0.030 . 1 . . . . 45 TRP H . 11360 1 68 . 1 1 45 45 TRP N N 15 121.468 0.300 . 1 . . . . 45 TRP N . 11360 1 69 . 1 1 46 46 SER H H 1 5.972 0.030 . 1 . . . . 46 SER H . 11360 1 70 . 1 1 46 46 SER N N 15 121.340 0.300 . 1 . . . . 46 SER N . 11360 1 71 . 1 1 47 47 CYS H H 1 8.572 0.030 . 1 . . . . 47 CYS H . 11360 1 72 . 1 1 47 47 CYS N N 15 119.600 0.300 . 1 . . . . 47 CYS N . 11360 1 73 . 1 1 48 48 ASP H H 1 8.027 0.030 . 1 . . . . 48 ASP H . 11360 1 74 . 1 1 48 48 ASP N N 15 111.415 0.300 . 1 . . . . 48 ASP N . 11360 1 75 . 1 1 49 49 GLN H H 1 7.795 0.030 . 1 . . . . 49 GLN H . 11360 1 76 . 1 1 49 49 GLN N N 15 117.430 0.300 . 1 . . . . 49 GLN N . 11360 1 77 . 1 1 50 50 ASN H H 1 8.004 0.030 . 1 . . . . 50 ASN H . 11360 1 78 . 1 1 50 50 ASN N N 15 121.546 0.300 . 1 . . . . 50 ASN N . 11360 1 79 . 1 1 51 51 THR H H 1 8.370 0.030 . 1 . . . . 51 THR H . 11360 1 80 . 1 1 51 51 THR N N 15 117.135 0.300 . 1 . . . . 51 THR N . 11360 1 81 . 1 1 52 52 ASP H H 1 7.388 0.030 . 1 . . . . 52 ASP H . 11360 1 82 . 1 1 52 52 ASP N N 15 121.822 0.300 . 1 . . . . 52 ASP N . 11360 1 83 . 1 1 53 53 VAL H H 1 7.921 0.030 . 1 . . . . 53 VAL H . 11360 1 84 . 1 1 53 53 VAL N N 15 121.494 0.300 . 1 . . . . 53 VAL N . 11360 1 85 . 1 1 54 54 GLN H H 1 8.094 0.030 . 1 . . . . 54 GLN H . 11360 1 86 . 1 1 54 54 GLN N N 15 116.910 0.300 . 1 . . . . 54 GLN N . 11360 1 87 . 1 1 55 55 TYR H H 1 7.317 0.030 . 1 . . . . 55 TYR H . 11360 1 88 . 1 1 55 55 TYR N N 15 113.910 0.300 . 1 . . . . 55 TYR N . 11360 1 89 . 1 1 56 56 ASN H H 1 7.128 0.030 . 1 . . . . 56 ASN H . 11360 1 90 . 1 1 56 56 ASN N N 15 118.676 0.300 . 1 . . . . 56 ASN N . 11360 1 91 . 1 1 57 57 ARG H H 1 6.890 0.030 . 1 . . . . 57 ARG H . 11360 1 92 . 1 1 57 57 ARG N N 15 112.800 0.300 . 1 . . . . 57 ARG N . 11360 1 93 . 1 1 58 58 CYS H H 1 8.483 0.030 . 1 . . . . 58 CYS H . 11360 1 94 . 1 1 58 58 CYS N N 15 122.609 0.300 . 1 . . . . 58 CYS N . 11360 1 95 . 1 1 59 59 ASP H H 1 7.738 0.030 . 1 . . . . 59 ASP H . 11360 1 96 . 1 1 59 59 ASP N N 15 110.888 0.300 . 1 . . . . 59 ASP N . 11360 1 97 . 1 1 60 60 ILE H H 1 7.309 0.030 . 1 . . . . 60 ILE H . 11360 1 98 . 1 1 60 60 ILE N N 15 124.132 0.300 . 1 . . . . 60 ILE N . 11360 1 99 . 1 1 62 62 GLU H H 1 8.779 0.030 . 1 . . . . 62 GLU H . 11360 1 100 . 1 1 62 62 GLU N N 15 121.792 0.300 . 1 . . . . 62 GLU N . 11360 1 101 . 1 1 63 63 GLU H H 1 9.137 0.030 . 1 . . . . 63 GLU H . 11360 1 102 . 1 1 63 63 GLU N N 15 127.242 0.300 . 1 . . . . 63 GLU N . 11360 1 103 . 1 1 64 64 THR H H 1 8.305 0.030 . 1 . . . . 64 THR H . 11360 1 104 . 1 1 64 64 THR N N 15 117.826 0.300 . 1 . . . . 64 THR N . 11360 1 105 . 1 1 65 65 TRP H H 1 8.294 0.030 . 1 . . . . 65 TRP H . 11360 1 106 . 1 1 65 65 TRP N N 15 125.598 0.300 . 1 . . . . 65 TRP N . 11360 1 107 . 1 1 66 66 THR H H 1 7.982 0.030 . 1 . . . . 66 THR H . 11360 1 108 . 1 1 66 66 THR N N 15 116.389 0.300 . 1 . . . . 66 THR N . 11360 1 109 . 1 1 67 67 GLY H H 1 7.187 0.030 . 1 . . . . 67 GLY H . 11360 1 110 . 1 1 67 67 GLY N N 15 109.690 0.300 . 1 . . . . 67 GLY N . 11360 1 111 . 1 1 68 68 LEU H H 1 7.837 0.030 . 1 . . . . 68 LEU H . 11360 1 112 . 1 1 68 68 LEU N N 15 121.182 0.300 . 1 . . . . 68 LEU N . 11360 1 113 . 1 1 69 69 GLU H H 1 7.899 0.030 . 1 . . . . 69 GLU H . 11360 1 114 . 1 1 69 69 GLU N N 15 126.058 0.300 . 1 . . . . 69 GLU N . 11360 1 stop_ save_