data_18764 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18764 _Entry.Title ; Phf19 links methylated lysine 36 of histone H3 to regulation of Polycomb activity ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-04 _Entry.Accession_date 2012-10-04 _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 Audrone Lapinaite . . . 18764 2 B. Simon . . . 18764 3 T. Carlomagno . . . 18764 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' . 18764 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . LapinaiteGroup . 18764 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID H3K36ME3 . 18764 'HISTONE RECOGNITION' . 18764 PHF-19 . 18764 TRANSCRIPTION . 18764 'Tudor domain' . 18764 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 18764 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 198 18764 '15N chemical shifts' 59 18764 '1H chemical shifts' 447 18764 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-02-18 2012-10-04 update BMRB 'update entry citation' 18764 1 . . 2012-10-29 2012-10-04 original author 'original release' 18764 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 4BD3 'BMRB Entry Tracking System' 18764 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18764 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23104054 _Citation.Full_citation . _Citation.Title 'Phf19 links methylated Lys36 of histone H3 to regulation of Polycomb activity.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full 'Nature structural & molecular biology' _Citation.Journal_volume 19 _Citation.Journal_issue 12 _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 1257 _Citation.Page_last 1265 _Citation.Year 2012 _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 Cecilia Ballare . . . 18764 1 2 Martin Lange . . . 18764 1 3 Audrone Lapinaite . . . 18764 1 4 'Gloria Mas' Martin . . . 18764 1 5 Lluis Morey . . . 18764 1 6 Gloria Pascual . . . 18764 1 7 Robert Liefke . . . 18764 1 8 Bernd Simon . . . 18764 1 9 Yang Shi . . . 18764 1 10 Or Gozani . . . 18764 1 11 Teresa Carlomagno . . . 18764 1 12 'Salvador Aznar' Benitah . . . 18764 1 13 Luciano 'Di Croce' . . . 18764 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18764 _Assembly.ID 1 _Assembly.Name 'Phf19 links methylated lysine 36 of histone H3 to regulation of Polycomb activity' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 7973.1621 _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 'PHD FINGER PROTEIN 19' 1 $PHD_FINGER_PROTEIN_19 A . yes native no no . . . 18764 1 2 'HISTONE H3' 2 $HISTONE_H3 B . no native no no . . . 18764 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PHD_FINGER_PROTEIN_19 _Entity.Sf_category entity _Entity.Sf_framecode PHD_FINGER_PROTEIN_19 _Entity.Entry_ID 18764 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PHD_FINGER_PROTEIN_19 _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 ; SKLTEGQYVLCRWTDGLYYL GKIKRVSSSKQSCLVTFEDN SKYWVLWKDIQHAGVPGE ; _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 58 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'Tudor domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6714.6566 _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 yes UNP PHF19_HUMAN . Q5T6S3 . . . . . . . . . . . . . . 18764 1 2 no PDB 2E5Q . "Solution Structure Of The Tudor Domain Of Phd Finger Protein 19, Isoform B [homo Sapiens]" . . . . . 100.00 63 98.28 98.28 5.83e-33 . . . . 18764 1 3 no PDB 4BD3 . "Phf19 Links Methylated Lysine 36 Of Histone H3 To Regulation Of Polycomb Activity" . . . . . 100.00 58 100.00 100.00 1.04e-33 . . . . 18764 1 4 no DBJ BAG53700 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 563 100.00 100.00 2.82e-31 . . . . 18764 1 5 no DBJ BAI45704 . "PHD finger protein 19 [synthetic construct]" . . . . . 100.00 580 100.00 100.00 3.12e-31 . . . . 18764 1 6 no EMBL CAE45832 . "hypothetical protein [Homo sapiens]" . . . . . 100.00 621 100.00 100.00 4.86e-31 . . . . 18764 1 7 no GB AAH22374 . "PHD finger protein 19 [Homo sapiens]" . . . . . 100.00 207 100.00 100.00 3.06e-33 . . . . 18764 1 8 no GB AAI08664 . "PHF19 protein [Homo sapiens]" . . . . . 100.00 130 100.00 100.00 1.31e-33 . . . . 18764 1 9 no GB AAI25077 . "PHD finger protein 19 [Homo sapiens]" . . . . . 100.00 580 100.00 100.00 3.12e-31 . . . . 18764 1 10 no GB AAI25078 . "PHD finger protein 19 [Homo sapiens]" . . . . . 100.00 580 100.00 100.00 3.12e-31 . . . . 18764 1 11 no GB ADQ32204 . "PHD finger protein 19 [synthetic construct]" . . . . . 100.00 207 100.00 100.00 3.06e-33 . . . . 18764 1 12 no REF NP_001009936 . "PHD finger protein 19 isoform b [Homo sapiens]" . . . . . 100.00 207 100.00 100.00 3.06e-33 . . . . 18764 1 13 no REF NP_001179644 . "PHD finger protein 19 [Bos taurus]" . . . . . 100.00 580 100.00 100.00 2.42e-31 . . . . 18764 1 14 no REF NP_001273769 . "PHD finger protein 19 isoform c [Homo sapiens]" . . . . . 100.00 599 100.00 100.00 3.89e-31 . . . . 18764 1 15 no REF NP_001273772 . "PHD finger protein 19 isoform e [Homo sapiens]" . . . . . 100.00 130 100.00 100.00 1.31e-33 . . . . 18764 1 16 no REF NP_056466 . "PHD finger protein 19 isoform a [Homo sapiens]" . . . . . 100.00 580 100.00 100.00 3.12e-31 . . . . 18764 1 17 no SP Q5T6S3 . "RecName: Full=PHD finger protein 19; AltName: Full=Polycomb-like protein 3; Short=hPCL3" . . . . . 100.00 580 100.00 100.00 3.12e-31 . . . . 18764 1 18 no TPG DAA26446 . "TPA: PHD finger protein 19 [Bos taurus]" . . . . . 100.00 692 100.00 100.00 4.15e-31 . . . . 18764 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 . 18764 1 2 . LYS . 18764 1 3 . LEU . 18764 1 4 . THR . 18764 1 5 . GLU . 18764 1 6 . GLY . 18764 1 7 . GLN . 18764 1 8 . TYR . 18764 1 9 . VAL . 18764 1 10 . LEU . 18764 1 11 . CYS . 18764 1 12 . ARG . 18764 1 13 . TRP . 18764 1 14 . THR . 18764 1 15 . ASP . 18764 1 16 . GLY . 18764 1 17 . LEU . 18764 1 18 . TYR . 18764 1 19 . TYR . 18764 1 20 . LEU . 18764 1 21 . GLY . 18764 1 22 . LYS . 18764 1 23 . ILE . 18764 1 24 . LYS . 18764 1 25 . ARG . 18764 1 26 . VAL . 18764 1 27 . SER . 18764 1 28 . SER . 18764 1 29 . SER . 18764 1 30 . LYS . 18764 1 31 . GLN . 18764 1 32 . SER . 18764 1 33 . CYS . 18764 1 34 . LEU . 18764 1 35 . VAL . 18764 1 36 . THR . 18764 1 37 . PHE . 18764 1 38 . GLU . 18764 1 39 . ASP . 18764 1 40 . ASN . 18764 1 41 . SER . 18764 1 42 . LYS . 18764 1 43 . TYR . 18764 1 44 . TRP . 18764 1 45 . VAL . 18764 1 46 . LEU . 18764 1 47 . TRP . 18764 1 48 . LYS . 18764 1 49 . ASP . 18764 1 50 . ILE . 18764 1 51 . GLN . 18764 1 52 . HIS . 18764 1 53 . ALA . 18764 1 54 . GLY . 18764 1 55 . VAL . 18764 1 56 . PRO . 18764 1 57 . GLY . 18764 1 58 . GLU . 18764 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 18764 1 . LYS 2 2 18764 1 . LEU 3 3 18764 1 . THR 4 4 18764 1 . GLU 5 5 18764 1 . GLY 6 6 18764 1 . GLN 7 7 18764 1 . TYR 8 8 18764 1 . VAL 9 9 18764 1 . LEU 10 10 18764 1 . CYS 11 11 18764 1 . ARG 12 12 18764 1 . TRP 13 13 18764 1 . THR 14 14 18764 1 . ASP 15 15 18764 1 . GLY 16 16 18764 1 . LEU 17 17 18764 1 . TYR 18 18 18764 1 . TYR 19 19 18764 1 . LEU 20 20 18764 1 . GLY 21 21 18764 1 . LYS 22 22 18764 1 . ILE 23 23 18764 1 . LYS 24 24 18764 1 . ARG 25 25 18764 1 . VAL 26 26 18764 1 . SER 27 27 18764 1 . SER 28 28 18764 1 . SER 29 29 18764 1 . LYS 30 30 18764 1 . GLN 31 31 18764 1 . SER 32 32 18764 1 . CYS 33 33 18764 1 . LEU 34 34 18764 1 . VAL 35 35 18764 1 . THR 36 36 18764 1 . PHE 37 37 18764 1 . GLU 38 38 18764 1 . ASP 39 39 18764 1 . ASN 40 40 18764 1 . SER 41 41 18764 1 . LYS 42 42 18764 1 . TYR 43 43 18764 1 . TRP 44 44 18764 1 . VAL 45 45 18764 1 . LEU 46 46 18764 1 . TRP 47 47 18764 1 . LYS 48 48 18764 1 . ASP 49 49 18764 1 . ILE 50 50 18764 1 . GLN 51 51 18764 1 . HIS 52 52 18764 1 . ALA 53 53 18764 1 . GLY 54 54 18764 1 . VAL 55 55 18764 1 . PRO 56 56 18764 1 . GLY 57 57 18764 1 . GLU 58 58 18764 1 stop_ save_ save_HISTONE_H3 _Entity.Sf_category entity _Entity.Sf_framecode HISTONE_H3 _Entity.Entry_ID 18764 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HISTONE_H3 _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 ATGGVXKPHRY _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 yes _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment H3(31-41)K36ME3 _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1258.5055 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . yes UNP H31_HUMAN . P68431 . . . . . . . . . . . . . . 18764 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 18764 2 2 . THR . 18764 2 3 . GLY . 18764 2 4 . GLY . 18764 2 5 . VAL . 18764 2 6 . M3L . 18764 2 7 . LYS . 18764 2 8 . PRO . 18764 2 9 . HIS . 18764 2 10 . ARG . 18764 2 11 . TYR . 18764 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 18764 2 . THR 2 2 18764 2 . GLY 3 3 18764 2 . GLY 4 4 18764 2 . VAL 5 5 18764 2 . M3L 6 6 18764 2 . LYS 7 7 18764 2 . PRO 8 8 18764 2 . HIS 9 9 18764 2 . ARG 10 10 18764 2 . TYR 11 11 18764 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18764 _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 $PHD_FINGER_PROTEIN_19 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18764 1 2 2 $HISTONE_H3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18764 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 18764 _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 $PHD_FINGER_PROTEIN_19 . 'recombinant technology' 'ESCHERICHIA COLI BL21' 'ESCHERICHIA COLI BL21' . . . . BL21 'Rosetta 2' . . . . . . . . . . . pET-MCN . . . . . . . . . 18764 1 2 2 $HISTONE_H3 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'SYNTHETIC. THE SEQUENCE ATGGVKKPHRY. OCCURS NATURALLY IN HUMANS ON HISTONE 3' . . 18764 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 18764 _Chem_comp.ID M3L _Chem_comp.Provenance PDB _Chem_comp.Name N-TRIMETHYLLYSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code M3L _Chem_comp.PDB_code M3L _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _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 34 _Chem_comp.Number_atoms_nh 13 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code 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 _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 . _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 18764 M3L C[N+](C)(C)CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18764 M3L C[N+](C)(C)CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 18764 M3L C[N+](C)(C)CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 18764 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 18764 M3L MXNRLFUSFKVQSK-QMMMGPOBSA-O InChIKey InChI 1.03 18764 M3L O=C(O)C(N)CCCC[N+](C)(C)C SMILES ACDLabs 10.04 18764 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 18764 M3L N-[(5S)-5-amino-5-carboxypentyl]-N,N-dimethylmethanaminium 'SYSTEMATIC NAME' ACDLabs 10.04 18764 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 . N . . N 0 . . . 1 no no . . . . -2.814 . 12.539 . 13.256 . 2.673 -1.806 -0.237 1 . 18764 M3L CA CA CA CA . C . . S 0 . . . 1 no no . . . . -3.102 . 11.614 . 14.365 . 2.588 -0.365 -0.509 2 . 18764 M3L CB CB CB CB . C . . N 0 . . . 1 no no . . . . -4.189 . 12.119 . 15.335 . 1.322 0.202 0.136 3 . 18764 M3L CG CG CG CG . C . . N 0 . . . 1 no no . . . . -3.880 . 13.549 . 15.831 . 0.090 -0.410 -0.535 4 . 18764 M3L CD CD CD CD . C . . N 0 . . . 1 no no . . . . -4.441 . 13.558 . 17.321 . -1.176 0.157 0.110 5 . 18764 M3L CE CE CE CE . C . . N 0 . . . 1 no no . . . . -3.694 . 14.657 . 18.071 . -2.408 -0.455 -0.560 6 . 18764 M3L NZ NZ NZ NZ . N . . N 1 . . . 1 no no . . . . -4.572 . 15.283 . 19.112 . -3.623 0.090 0.059 7 . 18764 M3L C C C C . C . . N 0 . . . 1 no no . . . . -3.379 . 10.187 . 13.922 . 3.798 0.327 0.065 8 . 18764 M3L O O O O . O . . N 0 . . . 1 no no . . . . -3.248 . 9.276 . 14.755 . 4.447 -0.211 0.930 9 . 18764 M3L OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -3.767 . 10.077 . 12.705 . 4.153 1.541 -0.384 10 . 18764 M3L CM1 CM1 CM1 CM1 . C . . N 0 . . . 1 no no . . . . -4.397 . 14.369 . 20.286 . -3.648 1.549 -0.111 11 . 18764 M3L CM2 CM2 CM2 CM2 . C . . N 0 . . . 1 no no . . . . -4.155 . 16.639 . 19.590 . -3.632 -0.237 1.491 12 . 18764 M3L CM3 CM3 CM3 CM3 . C . . N 0 . . . 1 no no . . . . -5.970 . 15.303 . 18.583 . -4.806 -0.498 -0.585 13 . 18764 M3L H H H 1HN . H . . N 0 . . . 1 no no . . . . -2.094 . 12.204 . 12.614 . 2.704 -1.910 0.766 14 . 18764 M3L H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . -2.573 . 13.463 . 13.613 . 1.802 -2.211 -0.544 15 . 18764 M3L HA HA HA HA . H . . N 0 . . . 1 no no . . . . -2.146 . 11.591 . 14.939 . 2.553 -0.200 -1.586 16 . 18764 M3L HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . -5.204 . 12.054 . 14.880 . 1.304 1.285 0.010 17 . 18764 M3L HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . -4.337 . 11.414 . 16.186 . 1.315 -0.040 1.198 18 . 18764 M3L HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . -2.809 . 13.847 . 15.739 . 0.109 -1.492 -0.409 19 . 18764 M3L HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . -4.284 . 14.359 . 15.181 . 0.097 -0.167 -1.598 20 . 18764 M3L HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . -5.549 . 13.668 . 17.371 . -1.194 1.240 -0.016 21 . 18764 M3L HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . -4.374 . 12.563 . 17.820 . -1.182 -0.085 1.173 22 . 18764 M3L HE2 HE2 HE2 1HE . H . . N 0 . . . 1 no no . . . . -2.739 . 14.282 . 18.507 . -2.389 -1.537 -0.435 23 . 18764 M3L HE3 HE3 HE3 2HE . H . . N 0 . . . 1 no no . . . . -3.272 . 15.418 . 17.374 . -2.401 -0.212 -1.623 24 . 18764 M3L HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -3.940 . 9.184 . 12.428 . 4.929 1.985 -0.016 25 . 18764 M3L HM11 HM11 HM11 1HM1 . H . . N 0 . . . 0 no no . . . . -5.050 . 14.834 . 21.060 . -2.771 1.985 0.367 26 . 18764 M3L HM12 HM12 HM12 2HM1 . H . . N 0 . . . 0 no no . . . . -4.612 . 13.295 . 20.077 . -3.641 1.791 -1.173 27 . 18764 M3L HM13 HM13 HM13 3HM1 . H . . N 0 . . . 0 no no . . . . -3.339 . 14.210 . 20.601 . -4.550 1.953 0.349 28 . 18764 M3L HM21 HM21 HM21 1HM2 . H . . N 0 . . . 0 no no . . . . -4.808 . 17.104 . 20.364 . -4.534 0.167 1.950 29 . 18764 M3L HM22 HM22 HM22 2HM2 . H . . N 0 . . . 0 no no . . . . -3.101 . 16.605 . 19.953 . -3.614 -1.320 1.616 30 . 18764 M3L HM23 HM23 HM23 3HM2 . H . . N 0 . . . 0 no no . . . . -4.045 . 17.329 . 18.721 . -2.755 0.199 1.968 31 . 18764 M3L HM31 HM31 HM31 1HM3 . H . . N 0 . . . 0 no no . . . . -6.623 . 15.768 . 19.357 . -4.799 -0.255 -1.648 32 . 18764 M3L HM32 HM32 HM32 2HM3 . H . . N 0 . . . 0 no no . . . . -6.049 . 15.806 . 17.591 . -4.788 -1.581 -0.459 33 . 18764 M3L HM33 HM33 HM33 3HM3 . H . . N 0 . . . 0 no no . . . . -6.326 . 14.295 . 18.266 . -5.708 -0.094 -0.126 34 . 18764 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 . 18764 M3L 2 . SING N H no N 2 . 18764 M3L 3 . SING N H2 no N 3 . 18764 M3L 4 . SING CA CB no N 4 . 18764 M3L 5 . SING CA C no N 5 . 18764 M3L 6 . SING CA HA no N 6 . 18764 M3L 7 . SING CB CG no N 7 . 18764 M3L 8 . SING CB HB2 no N 8 . 18764 M3L 9 . SING CB HB3 no N 9 . 18764 M3L 10 . SING CG CD no N 10 . 18764 M3L 11 . SING CG HG2 no N 11 . 18764 M3L 12 . SING CG HG3 no N 12 . 18764 M3L 13 . SING CD CE no N 13 . 18764 M3L 14 . SING CD HD2 no N 14 . 18764 M3L 15 . SING CD HD3 no N 15 . 18764 M3L 16 . SING CE NZ no N 16 . 18764 M3L 17 . SING CE HE2 no N 17 . 18764 M3L 18 . SING CE HE3 no N 18 . 18764 M3L 19 . SING NZ CM1 no N 19 . 18764 M3L 20 . SING NZ CM2 no N 20 . 18764 M3L 21 . SING NZ CM3 no N 21 . 18764 M3L 22 . DOUB C O no N 22 . 18764 M3L 23 . SING C OXT no N 23 . 18764 M3L 24 . SING OXT HXT no N 24 . 18764 M3L 25 . SING CM1 HM11 no N 25 . 18764 M3L 26 . SING CM1 HM12 no N 26 . 18764 M3L 27 . SING CM1 HM13 no N 27 . 18764 M3L 28 . SING CM2 HM21 no N 28 . 18764 M3L 29 . SING CM2 HM22 no N 29 . 18764 M3L 30 . SING CM2 HM23 no N 30 . 18764 M3L 31 . SING CM3 HM31 no N 31 . 18764 M3L 32 . SING CM3 HM32 no N 32 . 18764 M3L 33 . SING CM3 HM33 no N 33 . 18764 M3L stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18764 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.1-0.6 mmol/l' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% WATER/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 'PHD FINGER PROTEIN 19' '[U-13C; U-15N]' . . 1 $PHD_FINGER_PROTEIN_19 . . . 0.1 0.6 mM . . . . 18764 1 2 'HISTONE H3' '[U-13C; U-15N]' . . 2 $HISTONE_H3 . . . 0.1 0.6 mM . . . . 18764 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 18764 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'pH [7.0], temp [298], pressure [1.0], ionStrength [200.0]' 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' 200.000 . mM 18764 1 pH 7.000 . pH 18764 1 pressure 1.000 . atm 18764 1 temperature 298.000 . K 18764 1 stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Software.Sf_category software _Software.Sf_framecode AutoDep _Software.Entry_ID 18764 _Software.ID 1 _Software.Name AutoDep _Software.Version 4.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID PDBe . . 18764 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18764 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18764 _Software.ID 2 _Software.Name CNS _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18764 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18764 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 18764 _Software.ID 3 _Software.Name NMRView _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 18764 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18764 3 stop_ save_ save_ARIA _Method.Sf_category method _Method.Sf_framecode ARIA _Method.Entry_ID 18764 _Method.ID 1 _Method.Derivation_type . _Method.Details ARIA _Method.Computer_ID . _Method.Computer_label . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance-600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_Avance-600 _NMR_spectrometer.Entry_ID 18764 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18764 _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 Bruker_Avance-600 Bruker Avance . 600 . . . 18764 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 18764 _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 'TRIPLE RESONANCE' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-600 . . . . . . . . . . . . . . . . 18764 1 2 NOESY no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-600 . . . . . . . . . . . . . . . . 18764 1 3 EDITED-FILTERED no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-600 . . . . . . . . . . . . . . . . 18764 1 4 'EDITED -FILTERED' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-600 . . . . . . . . . . . . . . . . 18764 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18764 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $Bruker_Avance-600 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID 1 _NMR_spec_expt.Method_label $ARIA _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18764 _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 HDO HDO . . . . ppm 4.773 internal indirect 0.25144953 . . . . . . . . . 18764 1 H 1 HDO HDO . . . . ppm 4.773 internal indirect 1 . . . . . . . . . 18764 1 N 15 HDO HDO . . . . ppm 4.773 internal indirect 0.101329118 . . . . . . . . . 18764 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 18764 _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 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4bd3/ebi/submit_tud_pep_ppm3_chainA.str.csh' _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 'TRIPLE RESONANCE' 1 $sample_1 solution 18764 1 2 NOESY 1 $sample_1 solution 18764 1 3 EDITED-FILTERED 1 $sample_1 solution 18764 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER HA H 1 4.109 . . 1 . 1 . . . . . . 18764 1 2 . 1 1 1 1 SER CB C 13 63.490 . . 1 . 2 . . . . . . 18764 1 3 . 1 1 1 1 SER HB2 H 1 3.533 . . 1 . 3 . . . . . . 18764 1 4 . 1 1 1 1 SER CA C 13 58.568 . . 1 . 4 . . . . . . 18764 1 5 . 1 1 2 2 LYS N N 15 122.730 . . 1 . 5 . . . . . . 18764 1 6 . 1 1 2 2 LYS H H 1 8.100 . . 1 . 6 . . . . . . 18764 1 7 . 1 1 2 2 LYS CA C 13 55.833 . . 1 . 7 . . . . . . 18764 1 8 . 1 1 2 2 LYS HA H 1 4.135 . . 1 . 8 . . . . . . 18764 1 9 . 1 1 2 2 LYS CB C 13 32.590 . . 1 . 9 . . . . . . 18764 1 10 . 1 1 2 2 LYS HB3 H 1 1.712 . . 2 . 10 . . . . . . 18764 1 11 . 1 1 2 2 LYS HB2 H 1 1.566 . . 2 . 11 . . . . . . 18764 1 12 . 1 1 2 2 LYS CG C 13 24.660 . . 1 . 12 . . . . . . 18764 1 13 . 1 1 2 2 LYS HG3 H 1 1.285 . . 2 . 13 . . . . . . 18764 1 14 . 1 1 2 2 LYS HG2 H 1 1.234 . . 2 . 14 . . . . . . 18764 1 15 . 1 1 2 2 LYS CD C 13 28.762 . . 1 . 15 . . . . . . 18764 1 16 . 1 1 2 2 LYS HD2 H 1 1.539 . . 1 . 16 . . . . . . 18764 1 17 . 1 1 2 2 LYS CE C 13 42.161 . . 1 . 17 . . . . . . 18764 1 18 . 1 1 2 2 LYS HE2 H 1 2.861 . . 1 . 18 . . . . . . 18764 1 19 . 1 1 3 3 LEU N N 15 123.170 . . 1 . 19 . . . . . . 18764 1 20 . 1 1 3 3 LEU H H 1 7.658 . . 1 . 20 . . . . . . 18764 1 21 . 1 1 3 3 LEU CA C 13 54.193 . . 1 . 21 . . . . . . 18764 1 22 . 1 1 3 3 LEU HA H 1 4.478 . . 1 . 22 . . . . . . 18764 1 23 . 1 1 3 3 LEU CB C 13 42.161 . . 1 . 23 . . . . . . 18764 1 24 . 1 1 3 3 LEU HB3 H 1 0.825 . . 2 . 24 . . . . . . 18764 1 25 . 1 1 3 3 LEU HB2 H 1 1.257 . . 2 . 25 . . . . . . 18764 1 26 . 1 1 3 3 LEU CG C 13 26.301 . . 1 . 26 . . . . . . 18764 1 27 . 1 1 3 3 LEU HG H 1 1.189 . . 1 . 27 . . . . . . 18764 1 28 . 1 1 3 3 LEU CD1 C 13 23.020 . . 2 . 28 . . . . . . 18764 1 29 . 1 1 3 3 LEU HD11 H 1 0.469 . . 2 . 29 . . . . . . 18764 1 30 . 1 1 3 3 LEU HD12 H 1 0.469 . . 2 . 29 . . . . . . 18764 1 31 . 1 1 3 3 LEU HD13 H 1 0.469 . . 2 . 29 . . . . . . 18764 1 32 . 1 1 3 3 LEU CD2 C 13 25.481 . . 2 . 30 . . . . . . 18764 1 33 . 1 1 3 3 LEU HD21 H 1 0.160 . . 2 . 31 . . . . . . 18764 1 34 . 1 1 3 3 LEU HD22 H 1 0.160 . . 2 . 31 . . . . . . 18764 1 35 . 1 1 3 3 LEU HD23 H 1 0.160 . . 2 . 31 . . . . . . 18764 1 36 . 1 1 4 4 THR N N 15 114.152 . . 1 . 32 . . . . . . 18764 1 37 . 1 1 4 4 THR H H 1 7.723 . . 1 . 33 . . . . . . 18764 1 38 . 1 1 4 4 THR CA C 13 59.935 . . 1 . 34 . . . . . . 18764 1 39 . 1 1 4 4 THR HA H 1 4.410 . . 1 . 35 . . . . . . 18764 1 40 . 1 1 4 4 THR CB C 13 71.967 . . 1 . 36 . . . . . . 18764 1 41 . 1 1 4 4 THR HB H 1 3.897 . . 1 . 37 . . . . . . 18764 1 42 . 1 1 4 4 THR CG2 C 13 20.832 . . 1 . 38 . . . . . . 18764 1 43 . 1 1 4 4 THR HG21 H 1 1.097 . . 1 . 39 . . . . . . 18764 1 44 . 1 1 4 4 THR HG22 H 1 1.097 . . 1 . 39 . . . . . . 18764 1 45 . 1 1 4 4 THR HG23 H 1 1.097 . . 1 . 39 . . . . . . 18764 1 46 . 1 1 5 5 GLU N N 15 122.290 . . 1 . 40 . . . . . . 18764 1 47 . 1 1 5 5 GLU H H 1 8.643 . . 1 . 41 . . . . . . 18764 1 48 . 1 1 5 5 GLU CA C 13 58.568 . . 1 . 42 . . . . . . 18764 1 49 . 1 1 5 5 GLU HA H 1 3.423 . . 1 . 43 . . . . . . 18764 1 50 . 1 1 5 5 GLU CB C 13 29.036 . . 1 . 44 . . . . . . 18764 1 51 . 1 1 5 5 GLU HB3 H 1 1.856 . . 2 . 45 . . . . . . 18764 1 52 . 1 1 5 5 GLU HB2 H 1 1.819 . . 2 . 46 . . . . . . 18764 1 53 . 1 1 5 5 GLU CG C 13 36.692 . . 1 . 47 . . . . . . 18764 1 54 . 1 1 5 5 GLU HG3 H 1 2.288 . . 2 . 48 . . . . . . 18764 1 55 . 1 1 5 5 GLU HG2 H 1 2.139 . . 2 . 49 . . . . . . 18764 1 56 . 1 1 6 6 GLY N N 15 112.612 . . 1 . 50 . . . . . . 18764 1 57 . 1 1 6 6 GLY H H 1 9.032 . . 1 . 51 . . . . . . 18764 1 58 . 1 1 6 6 GLY CA C 13 44.759 . . 1 . 52 . . . . . . 18764 1 59 . 1 1 6 6 GLY HA3 H 1 3.292 . . 2 . 53 . . . . . . 18764 1 60 . 1 1 6 6 GLY HA2 H 1 4.279 . . 2 . 54 . . . . . . 18764 1 61 . 1 1 7 7 GLN N N 15 119.431 . . 1 . 55 . . . . . . 18764 1 62 . 1 1 7 7 GLN H H 1 7.341 . . 1 . 56 . . . . . . 18764 1 63 . 1 1 7 7 GLN CA C 13 55.833 . . 1 . 57 . . . . . . 18764 1 64 . 1 1 7 7 GLN HA H 1 4.221 . . 1 . 58 . . . . . . 18764 1 65 . 1 1 7 7 GLN CB C 13 30.129 . . 1 . 59 . . . . . . 18764 1 66 . 1 1 7 7 GLN HB3 H 1 2.119 . . 2 . 60 . . . . . . 18764 1 67 . 1 1 7 7 GLN HB2 H 1 2.026 . . 2 . 61 . . . . . . 18764 1 68 . 1 1 7 7 GLN CG C 13 33.958 . . 1 . 62 . . . . . . 18764 1 69 . 1 1 7 7 GLN HG3 H 1 2.326 . . 2 . 63 . . . . . . 18764 1 70 . 1 1 7 7 GLN HG2 H 1 2.384 . . 2 . 64 . . . . . . 18764 1 71 . 1 1 7 7 GLN NE2 N 15 110.632 . . 1 . 65 . . . . . . 18764 1 72 . 1 1 7 7 GLN HE21 H 1 7.437 . . 1 . 66 . . . . . . 18764 1 73 . 1 1 7 7 GLN HE22 H 1 6.651 . . 1 . 67 . . . . . . 18764 1 74 . 1 1 8 8 TYR N N 15 122.510 . . 1 . 68 . . . . . . 18764 1 75 . 1 1 8 8 TYR H H 1 8.742 . . 1 . 69 . . . . . . 18764 1 76 . 1 1 8 8 TYR CA C 13 58.021 . . 1 . 70 . . . . . . 18764 1 77 . 1 1 8 8 TYR HA H 1 5.263 . . 1 . 71 . . . . . . 18764 1 78 . 1 1 8 8 TYR CB C 13 39.153 . . 1 . 72 . . . . . . 18764 1 79 . 1 1 8 8 TYR HB3 H 1 2.837 . . 2 . 73 . . . . . . 18764 1 80 . 1 1 8 8 TYR HB2 H 1 2.702 . . 2 . 74 . . . . . . 18764 1 81 . 1 1 8 8 TYR CD1 C 13 133.219 . . 3 . 75 . . . . . . 18764 1 82 . 1 1 8 8 TYR HD1 H 1 7.058 . . 3 . 76 . . . . . . 18764 1 83 . 1 1 8 8 TYR CE1 C 13 118.179 . . 3 . 77 . . . . . . 18764 1 84 . 1 1 8 8 TYR HE1 H 1 6.776 . . 3 . 78 . . . . . . 18764 1 85 . 1 1 9 9 VAL N N 15 114.812 . . 1 . 79 . . . . . . 18764 1 86 . 1 1 9 9 VAL H H 1 9.179 . . 1 . 80 . . . . . . 18764 1 87 . 1 1 9 9 VAL CA C 13 58.841 . . 1 . 81 . . . . . . 18764 1 88 . 1 1 9 9 VAL HA H 1 4.726 . . 1 . 82 . . . . . . 18764 1 89 . 1 1 9 9 VAL CB C 13 36.419 . . 1 . 83 . . . . . . 18764 1 90 . 1 1 9 9 VAL HB H 1 2.118 . . 1 . 84 . . . . . . 18764 1 91 . 1 1 9 9 VAL CG1 C 13 18.098 . . 2 . 85 . . . . . . 18764 1 92 . 1 1 9 9 VAL HG11 H 1 0.484 . . 2 . 86 . . . . . . 18764 1 93 . 1 1 9 9 VAL HG12 H 1 0.484 . . 2 . 86 . . . . . . 18764 1 94 . 1 1 9 9 VAL HG13 H 1 0.484 . . 2 . 86 . . . . . . 18764 1 95 . 1 1 9 9 VAL CG2 C 13 23.567 . . 2 . 87 . . . . . . 18764 1 96 . 1 1 9 9 VAL HG21 H 1 0.693 . . 2 . 88 . . . . . . 18764 1 97 . 1 1 9 9 VAL HG22 H 1 0.693 . . 2 . 88 . . . . . . 18764 1 98 . 1 1 9 9 VAL HG23 H 1 0.693 . . 2 . 88 . . . . . . 18764 1 99 . 1 1 10 10 LEU N N 15 121.630 . . 1 . 89 . . . . . . 18764 1 100 . 1 1 10 10 LEU H H 1 8.767 . . 1 . 90 . . . . . . 18764 1 101 . 1 1 10 10 LEU CA C 13 53.646 . . 1 . 91 . . . . . . 18764 1 102 . 1 1 10 10 LEU HA H 1 4.930 . . 1 . 92 . . . . . . 18764 1 103 . 1 1 10 10 LEU CB C 13 44.075 . . 1 . 93 . . . . . . 18764 1 104 . 1 1 10 10 LEU HB3 H 1 1.245 . . 2 . 94 . . . . . . 18764 1 105 . 1 1 10 10 LEU HB2 H 1 1.557 . . 2 . 95 . . . . . . 18764 1 106 . 1 1 10 10 LEU CG C 13 26.898 . . 1 . 96 . . . . . . 18764 1 107 . 1 1 10 10 LEU HG H 1 1.357 . . 1 . 97 . . . . . . 18764 1 108 . 1 1 10 10 LEU CD1 C 13 24.660 . . 2 . 98 . . . . . . 18764 1 109 . 1 1 10 10 LEU HD11 H 1 0.493 . . 2 . 99 . . . . . . 18764 1 110 . 1 1 10 10 LEU HD12 H 1 0.493 . . 2 . 99 . . . . . . 18764 1 111 . 1 1 10 10 LEU HD13 H 1 0.493 . . 2 . 99 . . . . . . 18764 1 112 . 1 1 10 10 LEU CD2 C 13 23.020 . . 2 . 100 . . . . . . 18764 1 113 . 1 1 10 10 LEU HD21 H 1 0.419 . . 2 . 101 . . . . . . 18764 1 114 . 1 1 10 10 LEU HD22 H 1 0.419 . . 2 . 101 . . . . . . 18764 1 115 . 1 1 10 10 LEU HD23 H 1 0.419 . . 2 . 101 . . . . . . 18764 1 116 . 1 1 11 11 CYS N N 15 120.970 . . 1 . 102 . . . . . . 18764 1 117 . 1 1 11 11 CYS H H 1 9.296 . . 1 . 103 . . . . . . 18764 1 118 . 1 1 11 11 CYS CA C 13 57.201 . . 1 . 104 . . . . . . 18764 1 119 . 1 1 11 11 CYS HA H 1 5.452 . . 1 . 105 . . . . . . 18764 1 120 . 1 1 11 11 CYS CB C 13 30.676 . . 1 . 106 . . . . . . 18764 1 121 . 1 1 11 11 CYS HB3 H 1 2.931 . . 2 . 107 . . . . . . 18764 1 122 . 1 1 11 11 CYS HB2 H 1 3.296 . . 2 . 108 . . . . . . 18764 1 123 . 1 1 12 12 ARG N N 15 128.669 . . 1 . 109 . . . . . . 18764 1 124 . 1 1 12 12 ARG H H 1 9.444 . . 1 . 110 . . . . . . 18764 1 125 . 1 1 12 12 ARG CA C 13 56.380 . . 1 . 111 . . . . . . 18764 1 126 . 1 1 12 12 ARG HA H 1 3.844 . . 1 . 112 . . . . . . 18764 1 127 . 1 1 12 12 ARG CB C 13 30.129 . . 1 . 113 . . . . . . 18764 1 128 . 1 1 12 12 ARG HB3 H 1 1.290 . . 2 . 114 . . . . . . 18764 1 129 . 1 1 12 12 ARG HB2 H 1 1.699 . . 2 . 115 . . . . . . 18764 1 130 . 1 1 12 12 ARG CG C 13 27.121 . . 1 . 116 . . . . . . 18764 1 131 . 1 1 12 12 ARG HG3 H 1 1.446 . . 2 . 117 . . . . . . 18764 1 132 . 1 1 12 12 ARG HG2 H 1 0.698 . . 2 . 118 . . . . . . 18764 1 133 . 1 1 12 12 ARG CD C 13 43.255 . . 1 . 119 . . . . . . 18764 1 134 . 1 1 12 12 ARG HD3 H 1 3.049 . . 2 . 120 . . . . . . 18764 1 135 . 1 1 12 12 ARG HD2 H 1 3.017 . . 2 . 121 . . . . . . 18764 1 136 . 1 1 13 13 TRP N N 15 129.989 . . 1 . 122 . . . . . . 18764 1 137 . 1 1 13 13 TRP H H 1 9.057 . . 1 . 123 . . . . . . 18764 1 138 . 1 1 13 13 TRP CA C 13 54.193 . . 1 . 124 . . . . . . 18764 1 139 . 1 1 13 13 TRP HA H 1 5.100 . . 1 . 125 . . . . . . 18764 1 140 . 1 1 13 13 TRP CB C 13 31.770 . . 1 . 126 . . . . . . 18764 1 141 . 1 1 13 13 TRP HB3 H 1 3.983 . . 2 . 127 . . . . . . 18764 1 142 . 1 1 13 13 TRP HB2 H 1 3.041 . . 2 . 128 . . . . . . 18764 1 143 . 1 1 13 13 TRP HD1 H 1 6.769 . . 1 . 129 . . . . . . 18764 1 144 . 1 1 13 13 TRP CE3 C 13 120.094 . . 1 . 130 . . . . . . 18764 1 145 . 1 1 13 13 TRP HE3 H 1 7.324 . . 1 . 131 . . . . . . 18764 1 146 . 1 1 13 13 TRP CZ2 C 13 114.625 . . 1 . 132 . . . . . . 18764 1 147 . 1 1 13 13 TRP HZ2 H 1 6.885 . . 1 . 133 . . . . . . 18764 1 148 . 1 1 13 13 TRP CZ3 C 13 122.555 . . 1 . 134 . . . . . . 18764 1 149 . 1 1 13 13 TRP HZ3 H 1 6.652 . . 1 . 135 . . . . . . 18764 1 150 . 1 1 14 14 THR N N 15 114.592 . . 1 . 136 . . . . . . 18764 1 151 . 1 1 14 14 THR H H 1 6.112 . . 1 . 137 . . . . . . 18764 1 152 . 1 1 14 14 THR CA C 13 63.490 . . 1 . 138 . . . . . . 18764 1 153 . 1 1 14 14 THR HA H 1 3.710 . . 1 . 139 . . . . . . 18764 1 154 . 1 1 14 14 THR CB C 13 67.592 . . 1 . 140 . . . . . . 18764 1 155 . 1 1 14 14 THR HB H 1 3.880 . . 1 . 141 . . . . . . 18764 1 156 . 1 1 14 14 THR CG2 C 13 21.652 . . 1 . 142 . . . . . . 18764 1 157 . 1 1 14 14 THR HG21 H 1 0.641 . . 1 . 143 . . . . . . 18764 1 158 . 1 1 14 14 THR HG22 H 1 0.641 . . 1 . 143 . . . . . . 18764 1 159 . 1 1 14 14 THR HG23 H 1 0.641 . . 1 . 143 . . . . . . 18764 1 160 . 1 1 15 15 ASP N N 15 118.991 . . 1 . 144 . . . . . . 18764 1 161 . 1 1 15 15 ASP H H 1 7.618 . . 1 . 145 . . . . . . 18764 1 162 . 1 1 15 15 ASP CA C 13 53.099 . . 1 . 146 . . . . . . 18764 1 163 . 1 1 15 15 ASP HA H 1 4.441 . . 1 . 147 . . . . . . 18764 1 164 . 1 1 15 15 ASP CB C 13 39.973 . . 1 . 148 . . . . . . 18764 1 165 . 1 1 15 15 ASP HB3 H 1 3.067 . . 2 . 149 . . . . . . 18764 1 166 . 1 1 15 15 ASP HB2 H 1 2.658 . . 2 . 150 . . . . . . 18764 1 167 . 1 1 16 16 GLY N N 15 108.433 . . 1 . 151 . . . . . . 18764 1 168 . 1 1 16 16 GLY H H 1 8.179 . . 1 . 152 . . . . . . 18764 1 169 . 1 1 16 16 GLY CA C 13 45.169 . . 1 . 153 . . . . . . 18764 1 170 . 1 1 16 16 GLY HA3 H 1 3.467 . . 2 . 154 . . . . . . 18764 1 171 . 1 1 16 16 GLY HA2 H 1 4.135 . . 2 . 155 . . . . . . 18764 1 172 . 1 1 17 17 LEU N N 15 122.510 . . 1 . 156 . . . . . . 18764 1 173 . 1 1 17 17 LEU H H 1 8.177 . . 1 . 157 . . . . . . 18764 1 174 . 1 1 17 17 LEU CA C 13 53.099 . . 1 . 158 . . . . . . 18764 1 175 . 1 1 17 17 LEU HA H 1 4.543 . . 1 . 159 . . . . . . 18764 1 176 . 1 1 17 17 LEU CB C 13 41.614 . . 1 . 160 . . . . . . 18764 1 177 . 1 1 17 17 LEU HB3 H 1 1.120 . . 2 . 161 . . . . . . 18764 1 178 . 1 1 17 17 LEU HB2 H 1 1.959 . . 2 . 162 . . . . . . 18764 1 179 . 1 1 17 17 LEU CG C 13 27.121 . . 1 . 163 . . . . . . 18764 1 180 . 1 1 17 17 LEU HG H 1 1.350 . . 1 . 164 . . . . . . 18764 1 181 . 1 1 17 17 LEU CD1 C 13 25.207 . . 2 . 165 . . . . . . 18764 1 182 . 1 1 17 17 LEU HD11 H 1 0.780 . . 2 . 166 . . . . . . 18764 1 183 . 1 1 17 17 LEU HD12 H 1 0.780 . . 2 . 166 . . . . . . 18764 1 184 . 1 1 17 17 LEU HD13 H 1 0.780 . . 2 . 166 . . . . . . 18764 1 185 . 1 1 17 17 LEU CD2 C 13 22.473 . . 2 . 167 . . . . . . 18764 1 186 . 1 1 17 17 LEU HD21 H 1 0.796 . . 2 . 168 . . . . . . 18764 1 187 . 1 1 17 17 LEU HD22 H 1 0.796 . . 2 . 168 . . . . . . 18764 1 188 . 1 1 17 17 LEU HD23 H 1 0.796 . . 2 . 168 . . . . . . 18764 1 189 . 1 1 18 18 TYR N N 15 116.571 . . 1 . 169 . . . . . . 18764 1 190 . 1 1 18 18 TYR H H 1 8.393 . . 1 . 170 . . . . . . 18764 1 191 . 1 1 18 18 TYR CA C 13 56.927 . . 1 . 171 . . . . . . 18764 1 192 . 1 1 18 18 TYR HA H 1 5.283 . . 1 . 172 . . . . . . 18764 1 193 . 1 1 18 18 TYR CB C 13 40.794 . . 1 . 173 . . . . . . 18764 1 194 . 1 1 18 18 TYR HB3 H 1 2.482 . . 2 . 174 . . . . . . 18764 1 195 . 1 1 18 18 TYR HB2 H 1 2.888 . . 2 . 175 . . . . . . 18764 1 196 . 1 1 18 18 TYR CD1 C 13 132.946 . . 3 . 176 . . . . . . 18764 1 197 . 1 1 18 18 TYR HD1 H 1 6.936 . . 3 . 177 . . . . . . 18764 1 198 . 1 1 18 18 TYR CE1 C 13 118.179 . . 3 . 178 . . . . . . 18764 1 199 . 1 1 18 18 TYR HE1 H 1 6.734 . . 3 . 179 . . . . . . 18764 1 200 . 1 1 19 19 TYR N N 15 118.111 . . 1 . 180 . . . . . . 18764 1 201 . 1 1 19 19 TYR H H 1 8.920 . . 1 . 181 . . . . . . 18764 1 202 . 1 1 19 19 TYR CA C 13 57.471 . . 1 . 182 . . . . . . 18764 1 203 . 1 1 19 19 TYR HA H 1 5.062 . . 1 . 183 . . . . . . 18764 1 204 . 1 1 19 19 TYR CB C 13 42.620 . . 1 . 184 . . . . . . 18764 1 205 . 1 1 19 19 TYR HB3 H 1 2.948 . . 2 . 185 . . . . . . 18764 1 206 . 1 1 19 19 TYR HB2 H 1 2.953 . . 2 . 186 . . . . . . 18764 1 207 . 1 1 19 19 TYR CD1 C 13 133.492 . . 3 . 187 . . . . . . 18764 1 208 . 1 1 19 19 TYR HD1 H 1 6.780 . . 3 . 188 . . . . . . 18764 1 209 . 1 1 19 19 TYR CE1 C 13 119.820 . . 3 . 189 . . . . . . 18764 1 210 . 1 1 19 19 TYR HE1 H 1 6.973 . . 3 . 190 . . . . . . 18764 1 211 . 1 1 20 20 LEU N N 15 126.909 . . 1 . 191 . . . . . . 18764 1 212 . 1 1 20 20 LEU H H 1 9.523 . . 1 . 192 . . . . . . 18764 1 213 . 1 1 20 20 LEU CA C 13 55.286 . . 1 . 193 . . . . . . 18764 1 214 . 1 1 20 20 LEU HA H 1 4.904 . . 1 . 194 . . . . . . 18764 1 215 . 1 1 20 20 LEU CB C 13 43.528 . . 1 . 195 . . . . . . 18764 1 216 . 1 1 20 20 LEU HB3 H 1 1.351 . . 2 . 196 . . . . . . 18764 1 217 . 1 1 20 20 LEU HB2 H 1 1.878 . . 2 . 197 . . . . . . 18764 1 218 . 1 1 20 20 LEU CG C 13 27.121 . . 1 . 198 . . . . . . 18764 1 219 . 1 1 20 20 LEU HG H 1 1.546 . . 1 . 199 . . . . . . 18764 1 220 . 1 1 20 20 LEU CD1 C 13 25.754 . . 2 . 200 . . . . . . 18764 1 221 . 1 1 20 20 LEU HD11 H 1 0.753 . . 2 . 201 . . . . . . 18764 1 222 . 1 1 20 20 LEU HD12 H 1 0.753 . . 2 . 201 . . . . . . 18764 1 223 . 1 1 20 20 LEU HD13 H 1 0.753 . . 2 . 201 . . . . . . 18764 1 224 . 1 1 20 20 LEU CD2 C 13 24.114 . . 2 . 202 . . . . . . 18764 1 225 . 1 1 20 20 LEU HD21 H 1 0.783 . . 2 . 203 . . . . . . 18764 1 226 . 1 1 20 20 LEU HD22 H 1 0.783 . . 2 . 203 . . . . . . 18764 1 227 . 1 1 20 20 LEU HD23 H 1 0.783 . . 2 . 203 . . . . . . 18764 1 228 . 1 1 21 21 GLY N N 15 115.471 . . 1 . 204 . . . . . . 18764 1 229 . 1 1 21 21 GLY H H 1 9.487 . . 1 . 205 . . . . . . 18764 1 230 . 1 1 21 21 GLY CA C 13 44.622 . . 1 . 206 . . . . . . 18764 1 231 . 1 1 21 21 GLY HA3 H 1 2.902 . . 2 . 207 . . . . . . 18764 1 232 . 1 1 21 21 GLY HA2 H 1 4.611 . . 2 . 208 . . . . . . 18764 1 233 . 1 1 22 22 LYS N N 15 120.531 . . 1 . 209 . . . . . . 18764 1 234 . 1 1 22 22 LYS H H 1 8.311 . . 1 . 210 . . . . . . 18764 1 235 . 1 1 22 22 LYS CA C 13 53.646 . . 1 . 211 . . . . . . 18764 1 236 . 1 1 22 22 LYS HA H 1 4.652 . . 1 . 212 . . . . . . 18764 1 237 . 1 1 22 22 LYS CB C 13 35.572 . . 1 . 213 . . . . . . 18764 1 238 . 1 1 22 22 LYS HB3 H 1 1.039 . . 2 . 214 . . . . . . 18764 1 239 . 1 1 22 22 LYS HB2 H 1 1.271 . . 2 . 215 . . . . . . 18764 1 240 . 1 1 22 22 LYS CG C 13 24.387 . . 1 . 216 . . . . . . 18764 1 241 . 1 1 22 22 LYS HG3 H 1 0.381 . . 2 . 217 . . . . . . 18764 1 242 . 1 1 22 22 LYS HG2 H 1 0.600 . . 2 . 218 . . . . . . 18764 1 243 . 1 1 22 22 LYS CD C 13 29.309 . . 1 . 219 . . . . . . 18764 1 244 . 1 1 22 22 LYS HD3 H 1 1.282 . . 2 . 220 . . . . . . 18764 1 245 . 1 1 22 22 LYS HD2 H 1 1.271 . . 2 . 221 . . . . . . 18764 1 246 . 1 1 22 22 LYS CE C 13 41.341 . . 1 . 222 . . . . . . 18764 1 247 . 1 1 22 22 LYS HE3 H 1 2.612 . . 2 . 223 . . . . . . 18764 1 248 . 1 1 22 22 LYS HE2 H 1 2.606 . . 2 . 224 . . . . . . 18764 1 249 . 1 1 23 23 ILE N N 15 125.810 . . 1 . 225 . . . . . . 18764 1 250 . 1 1 23 23 ILE H H 1 8.748 . . 1 . 226 . . . . . . 18764 1 251 . 1 1 23 23 ILE CA C 13 64.037 . . 1 . 227 . . . . . . 18764 1 252 . 1 1 23 23 ILE HA H 1 3.576 . . 1 . 228 . . . . . . 18764 1 253 . 1 1 23 23 ILE CB C 13 37.512 . . 1 . 229 . . . . . . 18764 1 254 . 1 1 23 23 ILE HB H 1 1.956 . . 1 . 230 . . . . . . 18764 1 255 . 1 1 23 23 ILE CG1 C 13 28.489 . . 1 . 231 . . . . . . 18764 1 256 . 1 1 23 23 ILE HG13 H 1 0.672 . . 2 . 232 . . . . . . 18764 1 257 . 1 1 23 23 ILE HG12 H 1 1.728 . . 2 . 233 . . . . . . 18764 1 258 . 1 1 23 23 ILE CG2 C 13 18.371 . . 1 . 234 . . . . . . 18764 1 259 . 1 1 23 23 ILE HG21 H 1 0.562 . . 1 . 235 . . . . . . 18764 1 260 . 1 1 23 23 ILE HG22 H 1 0.562 . . 1 . 235 . . . . . . 18764 1 261 . 1 1 23 23 ILE HG23 H 1 0.562 . . 1 . 235 . . . . . . 18764 1 262 . 1 1 23 23 ILE CD1 C 13 14.816 . . 1 . 236 . . . . . . 18764 1 263 . 1 1 23 23 ILE HD11 H 1 0.829 . . 1 . 237 . . . . . . 18764 1 264 . 1 1 23 23 ILE HD12 H 1 0.829 . . 1 . 237 . . . . . . 18764 1 265 . 1 1 23 23 ILE HD13 H 1 0.829 . . 1 . 237 . . . . . . 18764 1 266 . 1 1 24 24 LYS N N 15 131.969 . . 1 . 238 . . . . . . 18764 1 267 . 1 1 24 24 LYS H H 1 9.729 . . 1 . 239 . . . . . . 18764 1 268 . 1 1 24 24 LYS CA C 13 56.107 . . 1 . 240 . . . . . . 18764 1 269 . 1 1 24 24 LYS HA H 1 4.387 . . 1 . 241 . . . . . . 18764 1 270 . 1 1 24 24 LYS CB C 13 33.137 . . 1 . 242 . . . . . . 18764 1 271 . 1 1 24 24 LYS HB3 H 1 1.487 . . 2 . 243 . . . . . . 18764 1 272 . 1 1 24 24 LYS HB2 H 1 1.488 . . 2 . 244 . . . . . . 18764 1 273 . 1 1 24 24 LYS CG C 13 24.660 . . 1 . 245 . . . . . . 18764 1 274 . 1 1 24 24 LYS HG2 H 1 1.262 . . 1 . 246 . . . . . . 18764 1 275 . 1 1 24 24 LYS CD C 13 27.668 . . 1 . 247 . . . . . . 18764 1 276 . 1 1 24 24 LYS HD3 H 1 1.488 . . 2 . 248 . . . . . . 18764 1 277 . 1 1 24 24 LYS HD2 H 1 1.402 . . 2 . 249 . . . . . . 18764 1 278 . 1 1 24 24 LYS CE C 13 41.614 . . 1 . 250 . . . . . . 18764 1 279 . 1 1 24 24 LYS HE3 H 1 2.905 . . 1 . 251 . . . . . . 18764 1 280 . 1 1 24 24 LYS HE2 H 1 2.905 . . 1 . 252 . . . . . . 18764 1 281 . 1 1 25 25 ARG N N 15 115.252 . . 1 . 253 . . . . . . 18764 1 282 . 1 1 25 25 ARG H H 1 7.382 . . 1 . 254 . . . . . . 18764 1 283 . 1 1 25 25 ARG CA C 13 55.013 . . 1 . 255 . . . . . . 18764 1 284 . 1 1 25 25 ARG HA H 1 4.652 . . 1 . 256 . . . . . . 18764 1 285 . 1 1 25 25 ARG CB C 13 34.778 . . 1 . 257 . . . . . . 18764 1 286 . 1 1 25 25 ARG HB3 H 1 1.699 . . 2 . 258 . . . . . . 18764 1 287 . 1 1 25 25 ARG HB2 H 1 1.615 . . 2 . 259 . . . . . . 18764 1 288 . 1 1 25 25 ARG CG C 13 27.121 . . 1 . 260 . . . . . . 18764 1 289 . 1 1 25 25 ARG HG3 H 1 1.615 . . 2 . 261 . . . . . . 18764 1 290 . 1 1 25 25 ARG HG2 H 1 1.574 . . 2 . 262 . . . . . . 18764 1 291 . 1 1 25 25 ARG CD C 13 43.255 . . 1 . 263 . . . . . . 18764 1 292 . 1 1 25 25 ARG HD3 H 1 3.335 . . 2 . 264 . . . . . . 18764 1 293 . 1 1 25 25 ARG HD2 H 1 3.252 . . 2 . 265 . . . . . . 18764 1 294 . 1 1 26 26 VAL N N 15 126.250 . . 1 . 266 . . . . . . 18764 1 295 . 1 1 26 26 VAL H H 1 9.550 . . 1 . 267 . . . . . . 18764 1 296 . 1 1 26 26 VAL CA C 13 62.396 . . 1 . 268 . . . . . . 18764 1 297 . 1 1 26 26 VAL HA H 1 4.485 . . 1 . 269 . . . . . . 18764 1 298 . 1 1 26 26 VAL CB C 13 33.958 . . 1 . 270 . . . . . . 18764 1 299 . 1 1 26 26 VAL HB H 1 2.204 . . 1 . 271 . . . . . . 18764 1 300 . 1 1 26 26 VAL CG1 C 13 21.106 . . 2 . 272 . . . . . . 18764 1 301 . 1 1 26 26 VAL HG11 H 1 0.851 . . 2 . 273 . . . . . . 18764 1 302 . 1 1 26 26 VAL HG12 H 1 0.851 . . 2 . 273 . . . . . . 18764 1 303 . 1 1 26 26 VAL HG13 H 1 0.851 . . 2 . 273 . . . . . . 18764 1 304 . 1 1 26 26 VAL CG2 C 13 22.199 . . 2 . 274 . . . . . . 18764 1 305 . 1 1 26 26 VAL HG21 H 1 1.197 . . 2 . 275 . . . . . . 18764 1 306 . 1 1 26 26 VAL HG22 H 1 1.197 . . 2 . 275 . . . . . . 18764 1 307 . 1 1 26 26 VAL HG23 H 1 1.197 . . 2 . 275 . . . . . . 18764 1 308 . 1 1 27 27 SER N N 15 120.751 . . 1 . 276 . . . . . . 18764 1 309 . 1 1 27 27 SER H H 1 8.987 . . 1 . 277 . . . . . . 18764 1 310 . 1 1 27 27 SER CA C 13 55.560 . . 1 . 278 . . . . . . 18764 1 311 . 1 1 27 27 SER HA H 1 5.110 . . 1 . 279 . . . . . . 18764 1 312 . 1 1 27 27 SER CB C 13 63.490 . . 1 . 280 . . . . . . 18764 1 313 . 1 1 27 27 SER HB3 H 1 3.697 . . 2 . 281 . . . . . . 18764 1 314 . 1 1 27 27 SER HB2 H 1 3.781 . . 2 . 282 . . . . . . 18764 1 315 . 1 1 28 28 SER CA C 13 61.302 . . 1 . 283 . . . . . . 18764 1 316 . 1 1 28 28 SER HA H 1 4.547 . . 1 . 284 . . . . . . 18764 1 317 . 1 1 28 28 SER CB C 13 62.123 . . 1 . 285 . . . . . . 18764 1 318 . 1 1 28 28 SER HB2 H 1 4.099 . . 1 . 286 . . . . . . 18764 1 319 . 1 1 29 29 SER CA C 13 60.755 . . 1 . 287 . . . . . . 18764 1 320 . 1 1 29 29 SER HA H 1 4.117 . . 1 . 288 . . . . . . 18764 1 321 . 1 1 29 29 SER CB C 13 62.123 . . 1 . 289 . . . . . . 18764 1 322 . 1 1 29 29 SER HB2 H 1 3.765 . . 1 . 290 . . . . . . 18764 1 323 . 1 1 30 30 LYS N N 15 117.891 . . 1 . 291 . . . . . . 18764 1 324 . 1 1 30 30 LYS H H 1 7.306 . . 1 . 292 . . . . . . 18764 1 325 . 1 1 30 30 LYS CA C 13 55.560 . . 1 . 293 . . . . . . 18764 1 326 . 1 1 30 30 LYS HA H 1 4.586 . . 1 . 294 . . . . . . 18764 1 327 . 1 1 30 30 LYS CB C 13 32.317 . . 1 . 295 . . . . . . 18764 1 328 . 1 1 30 30 LYS HB3 H 1 1.523 . . 2 . 296 . . . . . . 18764 1 329 . 1 1 30 30 LYS HB2 H 1 1.139 . . 2 . 297 . . . . . . 18764 1 330 . 1 1 30 30 LYS CG C 13 24.660 . . 1 . 298 . . . . . . 18764 1 331 . 1 1 30 30 LYS HG3 H 1 1.003 . . 2 . 299 . . . . . . 18764 1 332 . 1 1 30 30 LYS HG2 H 1 1.064 . . 2 . 300 . . . . . . 18764 1 333 . 1 1 30 30 LYS CD C 13 28.215 . . 1 . 301 . . . . . . 18764 1 334 . 1 1 30 30 LYS HD2 H 1 0.875 . . 1 . 302 . . . . . . 18764 1 335 . 1 1 30 30 LYS CE C 13 41.341 . . 1 . 303 . . . . . . 18764 1 336 . 1 1 30 30 LYS HE2 H 1 2.253 . . 1 . 304 . . . . . . 18764 1 337 . 1 1 31 31 GLN N N 15 119.431 . . 1 . 305 . . . . . . 18764 1 338 . 1 1 31 31 GLN H H 1 7.335 . . 1 . 306 . . . . . . 18764 1 339 . 1 1 31 31 GLN HA H 1 3.778 . . 1 . 307 . . . . . . 18764 1 340 . 1 1 31 31 GLN HB3 H 1 1.394 . . 2 . 308 . . . . . . 18764 1 341 . 1 1 31 31 GLN HB2 H 1 1.791 . . 2 . 309 . . . . . . 18764 1 342 . 1 1 31 31 GLN CG C 13 33.958 . . 1 . 310 . . . . . . 18764 1 343 . 1 1 31 31 GLN HG3 H 1 1.869 . . 2 . 311 . . . . . . 18764 1 344 . 1 1 31 31 GLN HG2 H 1 1.791 . . 2 . 312 . . . . . . 18764 1 345 . 1 1 31 31 GLN NE2 N 15 112.612 . . 1 . 313 . . . . . . 18764 1 346 . 1 1 31 31 GLN HE21 H 1 7.469 . . 1 . 314 . . . . . . 18764 1 347 . 1 1 31 31 GLN HE22 H 1 6.736 . . 1 . 315 . . . . . . 18764 1 348 . 1 1 32 32 SER N N 15 109.533 . . 1 . 316 . . . . . . 18764 1 349 . 1 1 32 32 SER H H 1 7.417 . . 1 . 317 . . . . . . 18764 1 350 . 1 1 32 32 SER CA C 13 57.474 . . 1 . 318 . . . . . . 18764 1 351 . 1 1 32 32 SER HA H 1 5.314 . . 1 . 319 . . . . . . 18764 1 352 . 1 1 32 32 SER CB C 13 68.683 . . 1 . 320 . . . . . . 18764 1 353 . 1 1 32 32 SER HB3 H 1 3.462 . . 2 . 321 . . . . . . 18764 1 354 . 1 1 32 32 SER HB2 H 1 3.740 . . 2 . 322 . . . . . . 18764 1 355 . 1 1 33 33 CYS N N 15 119.431 . . 1 . 323 . . . . . . 18764 1 356 . 1 1 33 33 CYS H H 1 9.810 . . 1 . 324 . . . . . . 18764 1 357 . 1 1 33 33 CYS CA C 13 56.927 . . 1 . 325 . . . . . . 18764 1 358 . 1 1 33 33 CYS HA H 1 5.378 . . 1 . 326 . . . . . . 18764 1 359 . 1 1 33 33 CYS CB C 13 32.043 . . 1 . 327 . . . . . . 18764 1 360 . 1 1 33 33 CYS HB3 H 1 2.494 . . 2 . 328 . . . . . . 18764 1 361 . 1 1 33 33 CYS HB2 H 1 2.896 . . 2 . 329 . . . . . . 18764 1 362 . 1 1 34 34 LEU N N 15 129.769 . . 1 . 330 . . . . . . 18764 1 363 . 1 1 34 34 LEU H H 1 8.583 . . 1 . 331 . . . . . . 18764 1 364 . 1 1 34 34 LEU CA C 13 53.646 . . 1 . 332 . . . . . . 18764 1 365 . 1 1 34 34 LEU HA H 1 3.766 . . 1 . 333 . . . . . . 18764 1 366 . 1 1 34 34 LEU CB C 13 41.067 . . 1 . 334 . . . . . . 18764 1 367 . 1 1 34 34 LEU HB3 H 1 -1.136 . . 2 . 335 . . . . . . 18764 1 368 . 1 1 34 34 LEU HB2 H 1 0.925 . . 2 . 336 . . . . . . 18764 1 369 . 1 1 34 34 LEU CG C 13 26.301 . . 1 . 337 . . . . . . 18764 1 370 . 1 1 34 34 LEU HG H 1 0.591 . . 1 . 338 . . . . . . 18764 1 371 . 1 1 34 34 LEU CD1 C 13 20.559 . . 2 . 339 . . . . . . 18764 1 372 . 1 1 34 34 LEU HD11 H 1 -0.321 . . 2 . 340 . . . . . . 18764 1 373 . 1 1 34 34 LEU HD12 H 1 -0.321 . . 2 . 340 . . . . . . 18764 1 374 . 1 1 34 34 LEU HD13 H 1 -0.321 . . 2 . 340 . . . . . . 18764 1 375 . 1 1 34 34 LEU CD2 C 13 25.481 . . 2 . 341 . . . . . . 18764 1 376 . 1 1 34 34 LEU HD21 H 1 0.390 . . 2 . 342 . . . . . . 18764 1 377 . 1 1 34 34 LEU HD22 H 1 0.390 . . 2 . 342 . . . . . . 18764 1 378 . 1 1 34 34 LEU HD23 H 1 0.390 . . 2 . 342 . . . . . . 18764 1 379 . 1 1 35 35 VAL N N 15 130.209 . . 1 . 343 . . . . . . 18764 1 380 . 1 1 35 35 VAL H H 1 8.852 . . 1 . 344 . . . . . . 18764 1 381 . 1 1 35 35 VAL CA C 13 60.755 . . 1 . 345 . . . . . . 18764 1 382 . 1 1 35 35 VAL HA H 1 4.335 . . 1 . 346 . . . . . . 18764 1 383 . 1 1 35 35 VAL CB C 13 34.778 . . 1 . 347 . . . . . . 18764 1 384 . 1 1 35 35 VAL HB H 1 1.632 . . 1 . 348 . . . . . . 18764 1 385 . 1 1 35 35 VAL CG1 C 13 21.379 . . 2 . 349 . . . . . . 18764 1 386 . 1 1 35 35 VAL HG11 H 1 0.003 . . 2 . 350 . . . . . . 18764 1 387 . 1 1 35 35 VAL HG12 H 1 0.003 . . 2 . 350 . . . . . . 18764 1 388 . 1 1 35 35 VAL HG13 H 1 0.003 . . 2 . 350 . . . . . . 18764 1 389 . 1 1 35 35 VAL CG2 C 13 21.106 . . 2 . 351 . . . . . . 18764 1 390 . 1 1 35 35 VAL HG21 H 1 0.596 . . 2 . 352 . . . . . . 18764 1 391 . 1 1 35 35 VAL HG22 H 1 0.596 . . 2 . 352 . . . . . . 18764 1 392 . 1 1 35 35 VAL HG23 H 1 0.596 . . 2 . 352 . . . . . . 18764 1 393 . 1 1 36 36 THR N N 15 118.771 . . 1 . 353 . . . . . . 18764 1 394 . 1 1 36 36 THR H H 1 8.391 . . 1 . 354 . . . . . . 18764 1 395 . 1 1 36 36 THR CA C 13 59.662 . . 1 . 355 . . . . . . 18764 1 396 . 1 1 36 36 THR HA H 1 5.086 . . 1 . 356 . . . . . . 18764 1 397 . 1 1 36 36 THR CB C 13 69.779 . . 1 . 357 . . . . . . 18764 1 398 . 1 1 36 36 THR HB H 1 3.800 . . 1 . 358 . . . . . . 18764 1 399 . 1 1 36 36 THR CG2 C 13 21.652 . . 1 . 359 . . . . . . 18764 1 400 . 1 1 36 36 THR HG21 H 1 1.157 . . 1 . 360 . . . . . . 18764 1 401 . 1 1 36 36 THR HG22 H 1 1.157 . . 1 . 360 . . . . . . 18764 1 402 . 1 1 36 36 THR HG23 H 1 1.157 . . 1 . 360 . . . . . . 18764 1 403 . 1 1 37 37 PHE N N 15 126.470 . . 1 . 361 . . . . . . 18764 1 404 . 1 1 37 37 PHE H H 1 9.014 . . 1 . 362 . . . . . . 18764 1 405 . 1 1 37 37 PHE CA C 13 58.294 . . 1 . 363 . . . . . . 18764 1 406 . 1 1 37 37 PHE HA H 1 4.940 . . 1 . 364 . . . . . . 18764 1 407 . 1 1 37 37 PHE CB C 13 39.700 . . 1 . 365 . . . . . . 18764 1 408 . 1 1 37 37 PHE HB3 H 1 2.960 . . 2 . 366 . . . . . . 18764 1 409 . 1 1 37 37 PHE HB2 H 1 3.427 . . 2 . 367 . . . . . . 18764 1 410 . 1 1 37 37 PHE CD1 C 13 132.399 . . 3 . 368 . . . . . . 18764 1 411 . 1 1 37 37 PHE HD1 H 1 7.295 . . 3 . 369 . . . . . . 18764 1 412 . 1 1 37 37 PHE CE1 C 13 130.758 . . 3 . 370 . . . . . . 18764 1 413 . 1 1 37 37 PHE HE1 H 1 7.060 . . 3 . 371 . . . . . . 18764 1 414 . 1 1 37 37 PHE CZ C 13 129.117 . . 1 . 372 . . . . . . 18764 1 415 . 1 1 37 37 PHE HZ H 1 6.986 . . 1 . 373 . . . . . . 18764 1 416 . 1 1 38 38 GLU N N 15 120.531 . . 1 . 374 . . . . . . 18764 1 417 . 1 1 38 38 GLU H H 1 9.805 . . 1 . 375 . . . . . . 18764 1 418 . 1 1 38 38 GLU CA C 13 59.935 . . 1 . 376 . . . . . . 18764 1 419 . 1 1 38 38 GLU HA H 1 4.096 . . 1 . 377 . . . . . . 18764 1 420 . 1 1 38 38 GLU CB C 13 30.676 . . 1 . 378 . . . . . . 18764 1 421 . 1 1 38 38 GLU HB3 H 1 2.216 . . 2 . 379 . . . . . . 18764 1 422 . 1 1 38 38 GLU HB2 H 1 2.103 . . 2 . 380 . . . . . . 18764 1 423 . 1 1 38 38 GLU CG C 13 37.512 . . 1 . 381 . . . . . . 18764 1 424 . 1 1 38 38 GLU HG3 H 1 2.544 . . 2 . 382 . . . . . . 18764 1 425 . 1 1 38 38 GLU HG2 H 1 2.341 . . 2 . 383 . . . . . . 18764 1 426 . 1 1 39 39 ASP N N 15 115.471 . . 1 . 384 . . . . . . 18764 1 427 . 1 1 39 39 ASP H H 1 7.961 . . 1 . 385 . . . . . . 18764 1 428 . 1 1 39 39 ASP CA C 13 52.825 . . 1 . 386 . . . . . . 18764 1 429 . 1 1 39 39 ASP HA H 1 4.452 . . 1 . 387 . . . . . . 18764 1 430 . 1 1 39 39 ASP CB C 13 39.700 . . 1 . 388 . . . . . . 18764 1 431 . 1 1 39 39 ASP HB3 H 1 2.342 . . 2 . 389 . . . . . . 18764 1 432 . 1 1 39 39 ASP HB2 H 1 3.021 . . 2 . 390 . . . . . . 18764 1 433 . 1 1 40 40 ASN N N 15 113.712 . . 1 . 391 . . . . . . 18764 1 434 . 1 1 40 40 ASN H H 1 8.415 . . 1 . 392 . . . . . . 18764 1 435 . 1 1 40 40 ASN CA C 13 55.013 . . 1 . 393 . . . . . . 18764 1 436 . 1 1 40 40 ASN HA H 1 4.259 . . 1 . 394 . . . . . . 18764 1 437 . 1 1 40 40 ASN CB C 13 37.512 . . 1 . 395 . . . . . . 18764 1 438 . 1 1 40 40 ASN HB2 H 1 3.019 . . 1 . 396 . . . . . . 18764 1 439 . 1 1 40 40 ASN ND2 N 15 113.272 . . 1 . 397 . . . . . . 18764 1 440 . 1 1 40 40 ASN HD21 H 1 7.551 . . 1 . 398 . . . . . . 18764 1 441 . 1 1 40 40 ASN HD22 H 1 6.850 . . 1 . 399 . . . . . . 18764 1 442 . 1 1 41 41 SER N N 15 117.451 . . 1 . 400 . . . . . . 18764 1 443 . 1 1 41 41 SER H H 1 8.016 . . 1 . 401 . . . . . . 18764 1 444 . 1 1 41 41 SER CA C 13 59.662 . . 1 . 402 . . . . . . 18764 1 445 . 1 1 41 41 SER HA H 1 5.088 . . 1 . 403 . . . . . . 18764 1 446 . 1 1 41 41 SER CB C 13 63.832 . . 1 . 404 . . . . . . 18764 1 447 . 1 1 41 41 SER HB2 H 1 3.800 . . 1 . 405 . . . . . . 18764 1 448 . 1 1 42 42 LYS N N 15 118.771 . . 1 . 406 . . . . . . 18764 1 449 . 1 1 42 42 LYS H H 1 7.851 . . 1 . 407 . . . . . . 18764 1 450 . 1 1 42 42 LYS CA C 13 54.740 . . 1 . 408 . . . . . . 18764 1 451 . 1 1 42 42 LYS HA H 1 5.664 . . 1 . 409 . . . . . . 18764 1 452 . 1 1 42 42 LYS CB C 13 35.051 . . 1 . 410 . . . . . . 18764 1 453 . 1 1 42 42 LYS HB2 H 1 1.309 . . 1 . 411 . . . . . . 18764 1 454 . 1 1 42 42 LYS CG C 13 23.931 . . 1 . 412 . . . . . . 18764 1 455 . 1 1 42 42 LYS HG3 H 1 1.322 . . 2 . 413 . . . . . . 18764 1 456 . 1 1 42 42 LYS HG2 H 1 1.235 . . 2 . 414 . . . . . . 18764 1 457 . 1 1 42 42 LYS CD C 13 29.582 . . 1 . 415 . . . . . . 18764 1 458 . 1 1 42 42 LYS HD3 H 1 1.319 . . 2 . 416 . . . . . . 18764 1 459 . 1 1 42 42 LYS HD2 H 1 1.444 . . 2 . 417 . . . . . . 18764 1 460 . 1 1 42 42 LYS CE C 13 41.614 . . 1 . 418 . . . . . . 18764 1 461 . 1 1 42 42 LYS HE2 H 1 2.832 . . 1 . 419 . . . . . . 18764 1 462 . 1 1 43 43 TYR N N 15 119.211 . . 1 . 420 . . . . . . 18764 1 463 . 1 1 43 43 TYR H H 1 8.510 . . 1 . 421 . . . . . . 18764 1 464 . 1 1 43 43 TYR CB C 13 43.802 . . 1 . 422 . . . . . . 18764 1 465 . 1 1 43 43 TYR HB3 H 1 2.658 . . 2 . 423 . . . . . . 18764 1 466 . 1 1 43 43 TYR HB2 H 1 3.427 . . 2 . 424 . . . . . . 18764 1 467 . 1 1 43 43 TYR CD1 C 13 133.492 . . 3 . 425 . . . . . . 18764 1 468 . 1 1 43 43 TYR HD1 H 1 7.155 . . 3 . 426 . . . . . . 18764 1 469 . 1 1 43 43 TYR CE1 C 13 118.179 . . 3 . 427 . . . . . . 18764 1 470 . 1 1 43 43 TYR HE1 H 1 6.804 . . 3 . 428 . . . . . . 18764 1 471 . 1 1 44 44 TRP N N 15 123.830 . . 1 . 429 . . . . . . 18764 1 472 . 1 1 44 44 TRP H H 1 9.125 . . 1 . 430 . . . . . . 18764 1 473 . 1 1 44 44 TRP CA C 13 57.474 . . 1 . 431 . . . . . . 18764 1 474 . 1 1 44 44 TRP HA H 1 5.068 . . 1 . 432 . . . . . . 18764 1 475 . 1 1 44 44 TRP CB C 13 28.762 . . 1 . 433 . . . . . . 18764 1 476 . 1 1 44 44 TRP HB3 H 1 3.122 . . 2 . 434 . . . . . . 18764 1 477 . 1 1 44 44 TRP HB2 H 1 3.009 . . 2 . 435 . . . . . . 18764 1 478 . 1 1 44 44 TRP CD1 C 13 127.750 . . 1 . 436 . . . . . . 18764 1 479 . 1 1 44 44 TRP HD1 H 1 7.335 . . 1 . 437 . . . . . . 18764 1 480 . 1 1 44 44 TRP NE1 N 15 130.426 . . 1 . 438 . . . . . . 18764 1 481 . 1 1 44 44 TRP HE1 H 1 10.288 . . 1 . 439 . . . . . . 18764 1 482 . 1 1 44 44 TRP CE3 C 13 120.640 . . 1 . 440 . . . . . . 18764 1 483 . 1 1 44 44 TRP HE3 H 1 7.217 . . 1 . 441 . . . . . . 18764 1 484 . 1 1 44 44 TRP CZ2 C 13 114.898 . . 1 . 442 . . . . . . 18764 1 485 . 1 1 44 44 TRP HZ2 H 1 7.456 . . 1 . 443 . . . . . . 18764 1 486 . 1 1 44 44 TRP CZ3 C 13 121.734 . . 1 . 444 . . . . . . 18764 1 487 . 1 1 44 44 TRP HZ3 H 1 6.578 . . 1 . 445 . . . . . . 18764 1 488 . 1 1 44 44 TRP CH2 C 13 123.375 . . 1 . 446 . . . . . . 18764 1 489 . 1 1 44 44 TRP HH2 H 1 6.927 . . 1 . 447 . . . . . . 18764 1 490 . 1 1 45 45 VAL N N 15 127.129 . . 1 . 448 . . . . . . 18764 1 491 . 1 1 45 45 VAL H H 1 9.780 . . 1 . 449 . . . . . . 18764 1 492 . 1 1 45 45 VAL CA C 13 61.029 . . 1 . 450 . . . . . . 18764 1 493 . 1 1 45 45 VAL HA H 1 4.427 . . 1 . 451 . . . . . . 18764 1 494 . 1 1 45 45 VAL CB C 13 35.598 . . 1 . 452 . . . . . . 18764 1 495 . 1 1 45 45 VAL HB H 1 2.020 . . 1 . 453 . . . . . . 18764 1 496 . 1 1 45 45 VAL CG1 C 13 21.106 . . 2 . 454 . . . . . . 18764 1 497 . 1 1 45 45 VAL HG11 H 1 1.208 . . 2 . 455 . . . . . . 18764 1 498 . 1 1 45 45 VAL HG12 H 1 1.208 . . 2 . 455 . . . . . . 18764 1 499 . 1 1 45 45 VAL HG13 H 1 1.208 . . 2 . 455 . . . . . . 18764 1 500 . 1 1 45 45 VAL CG2 C 13 21.598 . . 2 . 456 . . . . . . 18764 1 501 . 1 1 45 45 VAL HG21 H 1 1.264 . . 2 . 457 . . . . . . 18764 1 502 . 1 1 45 45 VAL HG22 H 1 1.264 . . 2 . 457 . . . . . . 18764 1 503 . 1 1 45 45 VAL HG23 H 1 1.264 . . 2 . 457 . . . . . . 18764 1 504 . 1 1 46 46 LEU N N 15 128.669 . . 1 . 458 . . . . . . 18764 1 505 . 1 1 46 46 LEU H H 1 9.358 . . 1 . 459 . . . . . . 18764 1 506 . 1 1 46 46 LEU CA C 13 55.560 . . 1 . 460 . . . . . . 18764 1 507 . 1 1 46 46 LEU HA H 1 4.585 . . 1 . 461 . . . . . . 18764 1 508 . 1 1 46 46 LEU CB C 13 42.434 . . 1 . 462 . . . . . . 18764 1 509 . 1 1 46 46 LEU HB2 H 1 1.803 . . 1 . 463 . . . . . . 18764 1 510 . 1 1 46 46 LEU CG C 13 27.121 . . 1 . 464 . . . . . . 18764 1 511 . 1 1 46 46 LEU HG H 1 1.874 . . 1 . 465 . . . . . . 18764 1 512 . 1 1 46 46 LEU CD1 C 13 22.473 . . 2 . 466 . . . . . . 18764 1 513 . 1 1 46 46 LEU HD11 H 1 0.879 . . 2 . 467 . . . . . . 18764 1 514 . 1 1 46 46 LEU HD12 H 1 0.879 . . 2 . 467 . . . . . . 18764 1 515 . 1 1 46 46 LEU HD13 H 1 0.879 . . 2 . 467 . . . . . . 18764 1 516 . 1 1 46 46 LEU CD2 C 13 26.028 . . 2 . 468 . . . . . . 18764 1 517 . 1 1 46 46 LEU HD21 H 1 0.949 . . 2 . 469 . . . . . . 18764 1 518 . 1 1 46 46 LEU HD22 H 1 0.949 . . 2 . 469 . . . . . . 18764 1 519 . 1 1 46 46 LEU HD23 H 1 0.949 . . 2 . 469 . . . . . . 18764 1 520 . 1 1 47 47 TRP N N 15 122.290 . . 1 . 470 . . . . . . 18764 1 521 . 1 1 47 47 TRP H H 1 9.012 . . 1 . 471 . . . . . . 18764 1 522 . 1 1 47 47 TRP CA C 13 58.294 . . 1 . 472 . . . . . . 18764 1 523 . 1 1 47 47 TRP HA H 1 4.477 . . 1 . 473 . . . . . . 18764 1 524 . 1 1 47 47 TRP CB C 13 28.489 . . 1 . 474 . . . . . . 18764 1 525 . 1 1 47 47 TRP HB3 H 1 3.268 . . 2 . 475 . . . . . . 18764 1 526 . 1 1 47 47 TRP HB2 H 1 3.187 . . 2 . 476 . . . . . . 18764 1 527 . 1 1 47 47 TRP CD1 C 13 122.555 . . 1 . 477 . . . . . . 18764 1 528 . 1 1 47 47 TRP HD1 H 1 6.885 . . 1 . 478 . . . . . . 18764 1 529 . 1 1 47 47 TRP CE3 C 13 121.734 . . 1 . 479 . . . . . . 18764 1 530 . 1 1 47 47 TRP HE3 H 1 7.581 . . 1 . 480 . . . . . . 18764 1 531 . 1 1 47 47 TRP CZ2 C 13 114.078 . . 1 . 481 . . . . . . 18764 1 532 . 1 1 47 47 TRP HZ2 H 1 7.101 . . 1 . 482 . . . . . . 18764 1 533 . 1 1 47 47 TRP CZ3 C 13 122.828 . . 1 . 483 . . . . . . 18764 1 534 . 1 1 47 47 TRP HZ3 H 1 7.206 . . 1 . 484 . . . . . . 18764 1 535 . 1 1 47 47 TRP CH2 C 13 125.836 . . 1 . 485 . . . . . . 18764 1 536 . 1 1 47 47 TRP HH2 H 1 7.277 . . 1 . 486 . . . . . . 18764 1 537 . 1 1 48 48 LYS N N 15 114.592 . . 1 . 487 . . . . . . 18764 1 538 . 1 1 48 48 LYS H H 1 8.083 . . 1 . 488 . . . . . . 18764 1 539 . 1 1 48 48 LYS CA C 13 58.021 . . 1 . 489 . . . . . . 18764 1 540 . 1 1 48 48 LYS HA H 1 4.342 . . 1 . 490 . . . . . . 18764 1 541 . 1 1 48 48 LYS CB C 13 31.497 . . 1 . 491 . . . . . . 18764 1 542 . 1 1 48 48 LYS HB3 H 1 1.929 . . 2 . 492 . . . . . . 18764 1 543 . 1 1 48 48 LYS HB2 H 1 1.856 . . 2 . 493 . . . . . . 18764 1 544 . 1 1 48 48 LYS CG C 13 23.840 . . 1 . 494 . . . . . . 18764 1 545 . 1 1 48 48 LYS HG3 H 1 1.442 . . 2 . 495 . . . . . . 18764 1 546 . 1 1 48 48 LYS HG2 H 1 1.354 . . 2 . 496 . . . . . . 18764 1 547 . 1 1 48 48 LYS CD C 13 29.039 . . 1 . 497 . . . . . . 18764 1 548 . 1 1 48 48 LYS HD3 H 1 1.727 . . 2 . 498 . . . . . . 18764 1 549 . 1 1 48 48 LYS HD2 H 1 1.632 . . 2 . 499 . . . . . . 18764 1 550 . 1 1 48 48 LYS CE C 13 41.614 . . 1 . 500 . . . . . . 18764 1 551 . 1 1 48 48 LYS HE3 H 1 2.988 . . 1 . 501 . . . . . . 18764 1 552 . 1 1 48 48 LYS HE2 H 1 2.988 . . 1 . 502 . . . . . . 18764 1 553 . 1 1 49 49 ASP N N 15 120.531 . . 1 . 503 . . . . . . 18764 1 554 . 1 1 49 49 ASP H H 1 8.105 . . 1 . 504 . . . . . . 18764 1 555 . 1 1 49 49 ASP CA C 13 54.466 . . 1 . 505 . . . . . . 18764 1 556 . 1 1 49 49 ASP HA H 1 5.047 . . 1 . 506 . . . . . . 18764 1 557 . 1 1 49 49 ASP CB C 13 42.434 . . 1 . 507 . . . . . . 18764 1 558 . 1 1 49 49 ASP HB3 H 1 2.854 . . 2 . 508 . . . . . . 18764 1 559 . 1 1 49 49 ASP HB2 H 1 3.370 . . 2 . 509 . . . . . . 18764 1 560 . 1 1 50 50 ILE N N 15 120.970 . . 1 . 510 . . . . . . 18764 1 561 . 1 1 50 50 ILE H H 1 7.673 . . 1 . 511 . . . . . . 18764 1 562 . 1 1 50 50 ILE CA C 13 61.302 . . 1 . 512 . . . . . . 18764 1 563 . 1 1 50 50 ILE HA H 1 4.905 . . 1 . 513 . . . . . . 18764 1 564 . 1 1 50 50 ILE CB C 13 39.973 . . 1 . 514 . . . . . . 18764 1 565 . 1 1 50 50 ILE HB H 1 1.889 . . 1 . 515 . . . . . . 18764 1 566 . 1 1 50 50 ILE CG1 C 13 28.215 . . 1 . 516 . . . . . . 18764 1 567 . 1 1 50 50 ILE HG13 H 1 1.053 . . 2 . 517 . . . . . . 18764 1 568 . 1 1 50 50 ILE HG12 H 1 2.070 . . 2 . 518 . . . . . . 18764 1 569 . 1 1 50 50 ILE CG2 C 13 17.824 . . 1 . 519 . . . . . . 18764 1 570 . 1 1 50 50 ILE HG21 H 1 0.722 . . 1 . 520 . . . . . . 18764 1 571 . 1 1 50 50 ILE HG22 H 1 0.722 . . 1 . 520 . . . . . . 18764 1 572 . 1 1 50 50 ILE HG23 H 1 0.722 . . 1 . 520 . . . . . . 18764 1 573 . 1 1 50 50 ILE CD1 C 13 14.543 . . 1 . 521 . . . . . . 18764 1 574 . 1 1 50 50 ILE HD11 H 1 0.823 . . 1 . 522 . . . . . . 18764 1 575 . 1 1 50 50 ILE HD12 H 1 0.823 . . 1 . 522 . . . . . . 18764 1 576 . 1 1 50 50 ILE HD13 H 1 0.823 . . 1 . 522 . . . . . . 18764 1 577 . 1 1 51 51 GLN N N 15 126.030 . . 1 . 523 . . . . . . 18764 1 578 . 1 1 51 51 GLN H H 1 9.097 . . 1 . 524 . . . . . . 18764 1 579 . 1 1 51 51 GLN CA C 13 53.919 . . 1 . 525 . . . . . . 18764 1 580 . 1 1 51 51 GLN HA H 1 4.633 . . 1 . 526 . . . . . . 18764 1 581 . 1 1 51 51 GLN CB C 13 31.770 . . 1 . 527 . . . . . . 18764 1 582 . 1 1 51 51 GLN HB3 H 1 2.012 . . 2 . 528 . . . . . . 18764 1 583 . 1 1 51 51 GLN HB2 H 1 1.810 . . 2 . 529 . . . . . . 18764 1 584 . 1 1 51 51 GLN CG C 13 33.411 . . 1 . 530 . . . . . . 18764 1 585 . 1 1 51 51 GLN HG3 H 1 2.196 . . 2 . 531 . . . . . . 18764 1 586 . 1 1 51 51 GLN HG2 H 1 2.152 . . 2 . 532 . . . . . . 18764 1 587 . 1 1 51 51 GLN NE2 N 15 111.292 . . 1 . 533 . . . . . . 18764 1 588 . 1 1 51 51 GLN HE21 H 1 7.037 . . 1 . 534 . . . . . . 18764 1 589 . 1 1 51 51 GLN HE22 H 1 6.518 . . 1 . 535 . . . . . . 18764 1 590 . 1 1 52 52 HIS N N 15 122.070 . . 1 . 536 . . . . . . 18764 1 591 . 1 1 52 52 HIS H H 1 8.637 . . 1 . 537 . . . . . . 18764 1 592 . 1 1 52 52 HIS CA C 13 57.201 . . 1 . 538 . . . . . . 18764 1 593 . 1 1 52 52 HIS HA H 1 4.452 . . 1 . 539 . . . . . . 18764 1 594 . 1 1 52 52 HIS CB C 13 30.676 . . 1 . 540 . . . . . . 18764 1 595 . 1 1 52 52 HIS HB3 H 1 3.027 . . 2 . 541 . . . . . . 18764 1 596 . 1 1 52 52 HIS HB2 H 1 2.966 . . 2 . 542 . . . . . . 18764 1 597 . 1 1 52 52 HIS HD2 H 1 6.931 . . 1 . 543 . . . . . . 18764 1 598 . 1 1 52 52 HIS HE2 H 1 7.595 . . 1 . 544 . . . . . . 18764 1 599 . 1 1 53 53 ALA N N 15 125.370 . . 1 . 545 . . . . . . 18764 1 600 . 1 1 53 53 ALA H H 1 8.198 . . 1 . 546 . . . . . . 18764 1 601 . 1 1 53 53 ALA CA C 13 52.005 . . 1 . 547 . . . . . . 18764 1 602 . 1 1 53 53 ALA HA H 1 4.290 . . 1 . 548 . . . . . . 18764 1 603 . 1 1 53 53 ALA CB C 13 19.465 . . 1 . 549 . . . . . . 18764 1 604 . 1 1 53 53 ALA HB1 H 1 1.160 . . 1 . 550 . . . . . . 18764 1 605 . 1 1 53 53 ALA HB2 H 1 1.160 . . 1 . 550 . . . . . . 18764 1 606 . 1 1 53 53 ALA HB3 H 1 1.160 . . 1 . 550 . . . . . . 18764 1 607 . 1 1 54 54 GLY N N 15 108.653 . . 1 . 551 . . . . . . 18764 1 608 . 1 1 54 54 GLY H H 1 8.297 . . 1 . 552 . . . . . . 18764 1 609 . 1 1 54 54 GLY CA C 13 45.282 . . 1 . 553 . . . . . . 18764 1 610 . 1 1 54 54 GLY HA3 H 1 3.888 . . 1 . 554 . . . . . . 18764 1 611 . 1 1 54 54 GLY HA2 H 1 3.888 . . 1 . 555 . . . . . . 18764 1 612 . 1 1 55 55 VAL N N 15 120.476 . . 1 . 556 . . . . . . 18764 1 613 . 1 1 55 55 VAL H H 1 7.898 . . 1 . 557 . . . . . . 18764 1 614 . 1 1 55 55 VAL CA C 13 59.662 . . 1 . 558 . . . . . . 18764 1 615 . 1 1 55 55 VAL HA H 1 4.239 . . 1 . 559 . . . . . . 18764 1 616 . 1 1 55 55 VAL CB C 13 32.590 . . 1 . 560 . . . . . . 18764 1 617 . 1 1 55 55 VAL HB H 1 1.952 . . 1 . 561 . . . . . . 18764 1 618 . 1 1 55 55 VAL HG11 H 1 0.812 . . 2 . 562 . . . . . . 18764 1 619 . 1 1 55 55 VAL HG12 H 1 0.812 . . 2 . 562 . . . . . . 18764 1 620 . 1 1 55 55 VAL HG13 H 1 0.812 . . 2 . 562 . . . . . . 18764 1 621 . 1 1 55 55 VAL CG2 C 13 20.285 . . 1 . 563 . . . . . . 18764 1 622 . 1 1 55 55 VAL HG21 H 1 0.851 . . 2 . 564 . . . . . . 18764 1 623 . 1 1 55 55 VAL HG22 H 1 0.851 . . 2 . 564 . . . . . . 18764 1 624 . 1 1 55 55 VAL HG23 H 1 0.851 . . 2 . 564 . . . . . . 18764 1 625 . 1 1 56 56 PRO CA C 13 63.490 . . 1 . 565 . . . . . . 18764 1 626 . 1 1 56 56 PRO HA H 1 4.239 . . 1 . 566 . . . . . . 18764 1 627 . 1 1 56 56 PRO CB C 13 31.770 . . 1 . 567 . . . . . . 18764 1 628 . 1 1 56 56 PRO HB2 H 1 2.169 . . 1 . 568 . . . . . . 18764 1 629 . 1 1 56 56 PRO CG C 13 27.395 . . 1 . 569 . . . . . . 18764 1 630 . 1 1 56 56 PRO HG2 H 1 1.845 . . 1 . 570 . . . . . . 18764 1 631 . 1 1 56 56 PRO CD C 13 50.911 . . 1 . 571 . . . . . . 18764 1 632 . 1 1 56 56 PRO HD3 H 1 3.477 . . 2 . 572 . . . . . . 18764 1 633 . 1 1 56 56 PRO HD2 H 1 3.674 . . 2 . 573 . . . . . . 18764 1 634 . 1 1 57 57 GLY N N 15 110.412 . . 1 . 574 . . . . . . 18764 1 635 . 1 1 57 57 GLY H H 1 8.377 . . 1 . 575 . . . . . . 18764 1 636 . 1 1 57 57 GLY CA C 13 44.896 . . 1 . 576 . . . . . . 18764 1 637 . 1 1 57 57 GLY HA3 H 1 4.001 . . 2 . 577 . . . . . . 18764 1 638 . 1 1 57 57 GLY HA2 H 1 3.903 . . 2 . 578 . . . . . . 18764 1 639 . 1 1 58 58 GLU N N 15 125.810 . . 1 . 579 . . . . . . 18764 1 640 . 1 1 58 58 GLU H H 1 7.782 . . 1 . 580 . . . . . . 18764 1 641 . 1 1 58 58 GLU HA H 1 4.089 . . 1 . 581 . . . . . . 18764 1 642 . 1 1 58 58 GLU CB C 13 31.223 . . 1 . 582 . . . . . . 18764 1 643 . 1 1 58 58 GLU HB2 H 1 2.010 . . 1 . 583 . . . . . . 18764 1 644 . 1 1 58 58 GLU CG C 13 36.692 . . 1 . 584 . . . . . . 18764 1 645 . 1 1 58 58 GLU HG2 H 1 2.150 . . 1 . 585 . . . . . . 18764 1 646 . 1 1 58 58 GLU CA C 13 57.748 . . 1 . 586 . . . . . . 18764 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1_2 _Assigned_chem_shift_list.Entry_ID 18764 _Assigned_chem_shift_list.ID 2 _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 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4bd3/ebi/submit_tud_pep_ppm3_chainB.str.csh' _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 'TRIPLE RESONANCE' 1 $sample_1 solution 18764 2 2 NOESY 1 $sample_1 solution 18764 2 3 EDITED-FILTERED 1 $sample_1 solution 18764 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER HA H 1 4.127 . . 1 . 1 . . . . . . 18764 2 2 . 1 1 2 2 LYS HA H 1 4.183 . . 1 . 8 . . . . . . 18764 2 3 . 1 1 5 5 GLU H H 1 7.909 . . 1 . 41 . . . . . . 18764 2 4 . 1 1 5 5 GLU HA H 1 4.168 . . 1 . 43 . . . . . . 18764 2 5 . 1 1 7 7 GLN H H 1 8.826 . . 1 . 56 . . . . . . 18764 2 6 . 1 1 7 7 GLN HA H 1 4.846 . . 1 . 58 . . . . . . 18764 2 7 . 1 1 7 7 GLN HB3 H 1 1.793 . . 2 . 60 . . . . . . 18764 2 8 . 1 1 7 7 GLN HB2 H 1 1.645 . . 2 . 61 . . . . . . 18764 2 9 . 1 1 7 7 GLN HG3 H 1 1.384 . . 1 . 63 . . . . . . 18764 2 10 . 1 1 7 7 GLN HG2 H 1 1.384 . . 1 . 64 . . . . . . 18764 2 11 . 1 1 8 8 TYR HB3 H 1 1.651 . . 1 . 73 . . . . . . 18764 2 12 . 1 1 9 9 VAL H H 1 8.900 . . 1 . 80 . . . . . . 18764 2 13 . 1 1 9 9 VAL HA H 1 4.390 . . 1 . 82 . . . . . . 18764 2 14 . 1 1 10 10 LEU H H 1 7.864 . . 1 . 90 . . . . . . 18764 2 15 . 1 1 10 10 LEU HA H 1 3.062 . . 1 . 92 . . . . . . 18764 2 16 . 1 1 10 10 LEU HB3 H 1 1.525 . . 2 . 94 . . . . . . 18764 2 17 . 1 1 10 10 LEU HB2 H 1 1.669 . . 2 . 95 . . . . . . 18764 2 18 . 1 1 11 11 CYS H H 1 7.635 . . 1 . 103 . . . . . . 18764 2 19 . 1 1 11 11 CYS HA H 1 4.170 . . 1 . 105 . . . . . . 18764 2 20 . 1 1 11 11 CYS HB3 H 1 2.608 . . 2 . 107 . . . . . . 18764 2 21 . 1 1 11 11 CYS HB2 H 1 2.867 . . 2 . 108 . . . . . . 18764 2 22 . 2 2 1 1 ALA HB1 H 1 1.482 . . 1 . 587 . . . . . . 18764 2 23 . 2 2 1 1 ALA HB2 H 1 1.482 . . 1 . 587 . . . . . . 18764 2 24 . 2 2 1 1 ALA HB3 H 1 1.482 . . 1 . 587 . . . . . . 18764 2 25 . 2 2 2 2 THR HB H 1 4.336 . . 1 . 588 . . . . . . 18764 2 26 . 2 2 2 2 THR HG21 H 1 1.199 . . 1 . 589 . . . . . . 18764 2 27 . 2 2 2 2 THR HG22 H 1 1.199 . . 1 . 589 . . . . . . 18764 2 28 . 2 2 2 2 THR HG23 H 1 1.199 . . 1 . 589 . . . . . . 18764 2 29 . 2 2 4 4 GLY HA3 H 1 4.016 . . 2 . 590 . . . . . . 18764 2 30 . 2 2 4 4 GLY HA2 H 1 3.916 . . 2 . 591 . . . . . . 18764 2 31 . 2 2 5 5 VAL HB H 1 1.925 . . 1 . 592 . . . . . . 18764 2 32 . 2 2 5 5 VAL HG21 H 1 0.853 . . 1 . 593 . . . . . . 18764 2 33 . 2 2 5 5 VAL HG22 H 1 0.853 . . 1 . 593 . . . . . . 18764 2 34 . 2 2 5 5 VAL HG23 H 1 0.853 . . 1 . 593 . . . . . . 18764 2 35 . 2 2 6 6 M3L HA H 1 4.408 . . 1 . 595 . . . . . . 18764 2 36 . 2 2 6 6 M3L HB2 H 1 1.630 . . 1 . 596 . . . . . . 18764 2 37 . 2 2 6 6 M3L HB3 H 1 1.630 . . 1 . 597 . . . . . . 18764 2 38 . 2 2 6 6 M3L HG2 H 1 1.500 . . 2 . 598 . . . . . . 18764 2 39 . 2 2 6 6 M3L HG3 H 1 1.360 . . 2 . 599 . . . . . . 18764 2 40 . 2 2 6 6 M3L HD2 H 1 1.165 . . 1 . 600 . . . . . . 18764 2 41 . 2 2 6 6 M3L HD3 H 1 1.165 . . 1 . 601 . . . . . . 18764 2 42 . 2 2 7 7 LYS HD3 H 1 1.655 . . 1 . 602 . . . . . . 18764 2 43 . 2 2 7 7 LYS HD2 H 1 1.655 . . 1 . 603 . . . . . . 18764 2 44 . 2 2 7 7 LYS HE3 H 1 2.941 . . 1 . 604 . . . . . . 18764 2 45 . 2 2 7 7 LYS HE2 H 1 2.941 . . 1 . 605 . . . . . . 18764 2 46 . 2 2 8 8 PRO HG3 H 1 1.918 . . 2 . 606 . . . . . . 18764 2 47 . 2 2 8 8 PRO HG2 H 1 1.639 . . 2 . 607 . . . . . . 18764 2 48 . 2 2 8 8 PRO HD3 H 1 3.631 . . 2 . 608 . . . . . . 18764 2 49 . 2 2 8 8 PRO HD2 H 1 3.845 . . 2 . 609 . . . . . . 18764 2 50 . 2 2 9 9 HIS HB3 H 1 2.729 . . 2 . 610 . . . . . . 18764 2 51 . 2 2 9 9 HIS HB2 H 1 2.794 . . 2 . 611 . . . . . . 18764 2 52 . 2 2 9 9 HIS HD2 H 1 6.550 . . 1 . 612 . . . . . . 18764 2 53 . 2 2 9 9 HIS HE1 H 1 7.526 . . 1 . 613 . . . . . . 18764 2 54 . 2 2 10 10 ARG HG3 H 1 1.440 . . 1 . 614 . . . . . . 18764 2 55 . 2 2 10 10 ARG HG2 H 1 1.440 . . 1 . 615 . . . . . . 18764 2 56 . 2 2 10 10 ARG HD3 H 1 4.290 . . 1 . 616 . . . . . . 18764 2 57 . 2 2 10 10 ARG HD2 H 1 4.290 . . 1 . 617 . . . . . . 18764 2 58 . 2 2 11 11 TYR HD1 H 1 6.934 . . 3 . 618 . . . . . . 18764 2 stop_ save_