data_30585 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30585 _Entry.Title ; Solution structure of MLL4 PHD6 domain in complex with histone H4K16ac peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-03-07 _Entry.Accession_date 2019-03-07 _Entry.Last_release_date 2019-05-16 _Entry.Original_release_date 2019-05-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30585 stop_ 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.ORCID _Entry_author.Entry_ID 1 Y. Zhang Y. . . . 30585 2 T. Kutateladze T. G. . . 30585 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID H4K16ac . 30585 MLL4 . 30585 MOF . 30585 'PHD finger' . 30585 TRANSCRIPTION . 30585 acetylation . 30585 chromatin . 30585 histone . 30585 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30585 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 219 30585 '15N chemical shifts' 58 30585 '1H chemical shifts' 392 30585 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 . . 2019-07-23 2019-03-07 update BMRB 'update entry citation' 30585 1 . . 2019-05-17 2019-03-07 original author 'original release' 30585 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6O7G . 30585 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30585 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31127101 _Citation.Full_citation . _Citation.Title ; Selective binding of the PHD6 finger of MLL4 to histone H4K16ac links MLL4 and MOF ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 10 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _Citation.Journal_CSD 0353 _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 2314 _Citation.Page_last 2314 _Citation.Year 2019 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Y. Zhang Y. . . . 30585 1 2 Y. Jang Y. . . . 30585 1 3 J. Lee J. E. . . 30585 1 4 J. Ahn J. W. . . 30585 1 5 L. Xu L. . . . 30585 1 6 M. Holden M. R. . . 30585 1 7 E. Cornett E. M. . . 30585 1 8 K. Krajewski K. . . . 30585 1 9 B. Klein B. J. . . 30585 1 10 S. Wang S. P. . . 30585 1 11 Y. Dou Y. . . . 30585 1 12 R. Roeder R. G. . . 30585 1 13 B. Strahl B. D. . . 30585 1 14 S. Rothbart S. B. . . 30585 1 15 X. Shi X. . . . 30585 1 16 K. Ge K. . . . 30585 1 17 T. Kutateladze T. G. . . 30585 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30585 _Assembly.ID 1 _Assembly.Name 'Histone-lysine N-methyltransferase 2D (E.C.2.1.1.43), Histone H4' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A B yes . . . . . . 30585 1 2 entity_2 2 $entity_2 B A yes . . . . . . 30585 1 3 'entity_3, 1' 3 $entity_ZN C B no . . . . . . 30585 1 4 'entity_3, 2' 3 $entity_ZN D B no . . . . . . 30585 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_asym_ID_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_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 9 9 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30585 1 2 coordination single . 1 . 1 CYS 12 12 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30585 1 3 coordination single . 1 . 1 HIS 33 33 ND1 . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30585 1 4 coordination single . 1 . 1 CYS 36 36 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30585 1 5 coordination single . 1 . 1 CYS 25 25 SG . 4 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30585 1 6 coordination single . 1 . 1 CYS 28 28 SG . 4 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30585 1 7 coordination single . 1 . 1 CYS 55 55 SG . 4 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30585 1 8 coordination single . 1 . 1 CYS 58 58 SG . 4 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30585 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30585 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHMSLVTCPICHAPYVEED LLIQCRHCERWMHAGCESLF TEDDVEQAADEGFDCVSCQP YVVK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 1503-1562' _Entity.Mutation . _Entity.EC_number 2.1.1.43 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7240.149 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ALL1-related protein' na 30585 1 'Lysine N-methyltransferase 2D' na 30585 1 'Myeloid/lymphoid or mixed-lineage leukemia protein 2' na 30585 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 1499 GLY . 30585 1 2 1500 SER . 30585 1 3 1501 HIS . 30585 1 4 1502 MET . 30585 1 5 1503 SER . 30585 1 6 1504 LEU . 30585 1 7 1505 VAL . 30585 1 8 1506 THR . 30585 1 9 1507 CYS . 30585 1 10 1508 PRO . 30585 1 11 1509 ILE . 30585 1 12 1510 CYS . 30585 1 13 1511 HIS . 30585 1 14 1512 ALA . 30585 1 15 1513 PRO . 30585 1 16 1514 TYR . 30585 1 17 1515 VAL . 30585 1 18 1516 GLU . 30585 1 19 1517 GLU . 30585 1 20 1518 ASP . 30585 1 21 1519 LEU . 30585 1 22 1520 LEU . 30585 1 23 1521 ILE . 30585 1 24 1522 GLN . 30585 1 25 1523 CYS . 30585 1 26 1524 ARG . 30585 1 27 1525 HIS . 30585 1 28 1526 CYS . 30585 1 29 1527 GLU . 30585 1 30 1528 ARG . 30585 1 31 1529 TRP . 30585 1 32 1530 MET . 30585 1 33 1531 HIS . 30585 1 34 1532 ALA . 30585 1 35 1533 GLY . 30585 1 36 1534 CYS . 30585 1 37 1535 GLU . 30585 1 38 1536 SER . 30585 1 39 1537 LEU . 30585 1 40 1538 PHE . 30585 1 41 1539 THR . 30585 1 42 1540 GLU . 30585 1 43 1541 ASP . 30585 1 44 1542 ASP . 30585 1 45 1543 VAL . 30585 1 46 1544 GLU . 30585 1 47 1545 GLN . 30585 1 48 1546 ALA . 30585 1 49 1547 ALA . 30585 1 50 1548 ASP . 30585 1 51 1549 GLU . 30585 1 52 1550 GLY . 30585 1 53 1551 PHE . 30585 1 54 1552 ASP . 30585 1 55 1553 CYS . 30585 1 56 1554 VAL . 30585 1 57 1555 SER . 30585 1 58 1556 CYS . 30585 1 59 1557 GLN . 30585 1 60 1558 PRO . 30585 1 61 1559 TYR . 30585 1 62 1560 VAL . 30585 1 63 1561 VAL . 30585 1 64 1562 LYS . 30585 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 30585 1 . SER 2 2 30585 1 . HIS 3 3 30585 1 . MET 4 4 30585 1 . SER 5 5 30585 1 . LEU 6 6 30585 1 . VAL 7 7 30585 1 . THR 8 8 30585 1 . CYS 9 9 30585 1 . PRO 10 10 30585 1 . ILE 11 11 30585 1 . CYS 12 12 30585 1 . HIS 13 13 30585 1 . ALA 14 14 30585 1 . PRO 15 15 30585 1 . TYR 16 16 30585 1 . VAL 17 17 30585 1 . GLU 18 18 30585 1 . GLU 19 19 30585 1 . ASP 20 20 30585 1 . LEU 21 21 30585 1 . LEU 22 22 30585 1 . ILE 23 23 30585 1 . GLN 24 24 30585 1 . CYS 25 25 30585 1 . ARG 26 26 30585 1 . HIS 27 27 30585 1 . CYS 28 28 30585 1 . GLU 29 29 30585 1 . ARG 30 30 30585 1 . TRP 31 31 30585 1 . MET 32 32 30585 1 . HIS 33 33 30585 1 . ALA 34 34 30585 1 . GLY 35 35 30585 1 . CYS 36 36 30585 1 . GLU 37 37 30585 1 . SER 38 38 30585 1 . LEU 39 39 30585 1 . PHE 40 40 30585 1 . THR 41 41 30585 1 . GLU 42 42 30585 1 . ASP 43 43 30585 1 . ASP 44 44 30585 1 . VAL 45 45 30585 1 . GLU 46 46 30585 1 . GLN 47 47 30585 1 . ALA 48 48 30585 1 . ALA 49 49 30585 1 . ASP 50 50 30585 1 . GLU 51 51 30585 1 . GLY 52 52 30585 1 . PHE 53 53 30585 1 . ASP 54 54 30585 1 . CYS 55 55 30585 1 . VAL 56 56 30585 1 . SER 57 57 30585 1 . CYS 58 58 30585 1 . GLN 59 59 30585 1 . PRO 60 60 30585 1 . TYR 61 61 30585 1 . VAL 62 62 30585 1 . VAL 63 63 30585 1 . LYS 64 64 30585 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30585 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XGKGGAXRHRKVX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1264.527 _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 10 ACE . 30585 2 2 11 GLY . 30585 2 3 12 LYS . 30585 2 4 13 GLY . 30585 2 5 14 GLY . 30585 2 6 15 ALA . 30585 2 7 16 ALY . 30585 2 8 17 ARG . 30585 2 9 18 HIS . 30585 2 10 19 ARG . 30585 2 11 20 LYS . 30585 2 12 21 VAL . 30585 2 13 22 NH2 . 30585 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 . ACE 1 1 30585 2 . GLY 2 2 30585 2 . LYS 3 3 30585 2 . GLY 4 4 30585 2 . GLY 5 5 30585 2 . ALA 6 6 30585 2 . ALY 7 7 30585 2 . ARG 8 8 30585 2 . HIS 9 9 30585 2 . ARG 10 10 30585 2 . LYS 11 11 30585 2 . VAL 12 12 30585 2 . NH2 13 13 30585 2 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 30585 _Entity.ID 3 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 30585 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 30585 3 ZN 'Three letter code' 30585 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 30585 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 30585 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _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 . . . . . . . . . . . 'KMT2D, ALR, MLL2, MLL4' . 30585 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30585 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 30585 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30585 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30585 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 30585 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 30585 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 30585 ZN [Zn++] SMILES CACTVS 3.341 30585 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 30585 ZN [Zn+2] SMILES ACDLabs 10.04 30585 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 30585 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30585 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 30585 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30585 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 30585 ZN stop_ save_ save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 30585 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _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 EBI _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 CC=O SMILES CACTVS 3.341 30585 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 30585 ACE CC=O SMILES_CANONICAL CACTVS 3.341 30585 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30585 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 30585 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 30585 ACE O=CC SMILES ACDLabs 10.04 30585 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 30585 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30585 ACE 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 C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 30585 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 30585 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 30585 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 30585 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 30585 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 30585 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 30585 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . 30585 ACE 2 . SING C CH3 no N 2 . 30585 ACE 3 . SING C H no N 3 . 30585 ACE 4 . SING CH3 H1 no N 4 . 30585 ACE 5 . SING CH3 H2 no N 5 . 30585 ACE 6 . SING CH3 H3 no N 6 . 30585 ACE stop_ save_ save_chem_comp_ALY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ALY _Chem_comp.Entry_ID 30585 _Chem_comp.ID ALY _Chem_comp.Provenance PDB _Chem_comp.Name N(6)-ACETYLLYSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code ALY _Chem_comp.PDB_code ALY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code ALY _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 13 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H16 N2 O3' _Chem_comp.Formula_weight 188.224 _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 1E6I _Chem_comp.Processing_site EBI _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 CC(=O)NCCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30585 ALY CC(=O)NCCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30585 ALY CC(=O)NCCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30585 ALY CC(=O)NCCCC[CH](N)C(O)=O SMILES CACTVS 3.341 30585 ALY DTERQYGMUDWYAZ-ZETCQYMHSA-N InChIKey InChI 1.03 30585 ALY InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 InChI InChI 1.03 30585 ALY O=C(NCCCCC(N)C(=O)O)C SMILES ACDLabs 10.04 30585 ALY 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 '(2S)-6-acetamido-2-amino-hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30585 ALY N~6~-acetyl-L-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 30585 ALY 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 OH OH OH OH . O . . N 0 . . . 1 no no . . . . 9.990 . 20.290 . -7.423 . 1.006 -0.557 4.738 1 . 30585 ALY CH CH CH CH . C . . N 0 . . . 1 no no . . . . 11.031 . 21.048 . -7.196 . -0.053 0.007 4.572 2 . 30585 ALY CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . 11.087 . 21.981 . -6.014 . -0.861 0.460 5.761 3 . 30585 ALY NZ NZ NZ NZ . N . . N 0 . . . 1 no no . . . . 12.165 . 21.027 . -8.042 . -0.509 0.231 3.324 4 . 30585 ALY CE CE CE CE . C . . N 0 . . . 1 no no . . . . 11.999 . 20.068 . -9.164 . 0.275 -0.208 2.167 5 . 30585 ALY CD CD CD CD . C . . N 0 . . . 1 no no . . . . 11.485 . 20.768 . -10.423 . -0.461 0.164 0.879 6 . 30585 ALY CG CG CG CG . C . . N 0 . . . 1 no no . . . . 11.544 . 19.848 . -11.637 . 0.358 -0.294 -0.327 7 . 30585 ALY CB CB CB CB . C . . N 0 . . . 1 no no . . . . 12.935 . 19.885 . -12.249 . -0.377 0.078 -1.615 8 . 30585 ALY CA CA CA CA . C . . S 0 . . . 1 no no . . . . 13.188 . 18.796 . -13.285 . 0.442 -0.381 -2.823 9 . 30585 ALY N N N N . N . . N 0 . . . 1 no no . . . . 14.473 . 19.072 . -13.889 . 1.755 0.276 -2.802 10 . 30585 ALY C C C C . C . . N 0 . . . 1 no no . . . . 12.124 . 18.861 . -14.337 . -0.283 -0.013 -4.092 11 . 30585 ALY O O O O . O . . N 0 . . . 1 no no . . . . 12.100 . 19.891 . -15.140 . -0.079 1.056 -4.616 12 . 30585 ALY OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 11.219 . 17.899 . -14.413 . -1.155 -0.873 -4.640 13 . 30585 ALY HH31 HH31 HH31 1HH3 . H . . N 0 . . . 0 no no . . . . 11.974 . 22.627 . -5.820 . -0.336 0.194 6.679 14 . 30585 ALY HH32 HH32 HH32 2HH3 . H . . N 0 . . . 0 no no . . . . 10.187 . 22.638 . -6.054 . -0.994 1.541 5.719 15 . 30585 ALY HH33 HH33 HH33 3HH3 . H . . N 0 . . . 0 no no . . . . 10.894 . 21.380 . -5.094 . -1.835 -0.027 5.746 16 . 30585 ALY HZ HZ HZ HNZ . H . . N 0 . . . 1 no no . . . . 12.980 . 21.615 . -7.868 . -1.357 0.683 3.191 17 . 30585 ALY HE3 HE3 HE3 1HCE . H . . N 0 . . . 1 no no . . . . 12.940 . 19.505 . -9.364 . 1.250 0.278 2.183 18 . 30585 ALY HE2 HE2 HE2 2HCE . H . . N 0 . . . 1 no no . . . . 11.345 . 19.211 . -8.876 . 0.409 -1.289 2.209 19 . 30585 ALY HD3 HD3 HD3 1HCD . H . . N 0 . . . 1 no no . . . . 10.459 . 21.178 . -10.271 . -1.435 -0.322 0.864 20 . 30585 ALY HD2 HD2 HD2 2HCD . H . . N 0 . . . 1 no no . . . . 12.028 . 21.724 . -10.608 . -0.594 1.245 0.837 21 . 30585 ALY HG3 HG3 HG3 1HCG . H . . N 0 . . . 1 no no . . . . 11.223 . 18.809 . -11.390 . 1.333 0.192 -0.312 22 . 30585 ALY HG2 HG2 HG2 2HCG . H . . N 0 . . . 1 no no . . . . 10.752 . 20.089 . -12.383 . 0.492 -1.375 -0.285 23 . 30585 ALY HB3 HB3 HB3 1HCB . H . . N 0 . . . 1 no no . . . . 13.145 . 20.891 . -12.680 . -1.352 -0.409 -1.631 24 . 30585 ALY HB2 HB2 HB2 2HCB . H . . N 0 . . . 1 no no . . . . 13.713 . 19.854 . -11.451 . -0.511 1.159 -1.657 25 . 30585 ALY HCA HCA HCA HCA . H . . N 0 . . . 1 no no . . . . 13.175 . 17.784 . -12.815 . 0.575 -1.462 -2.781 26 . 30585 ALY H H H 1HN . H . . N 0 . . . 1 no no . . . . 14.642 . 18.343 . -14.582 . 1.583 1.269 -2.842 27 . 30585 ALY H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 15.225 . 19.156 . -13.206 . 2.159 0.088 -1.896 28 . 30585 ALY HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 10.544 . 17.940 . -15.080 . -1.620 -0.637 -5.454 29 . 30585 ALY stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB OH CH no N 1 . 30585 ALY 2 . SING CH CH3 no N 2 . 30585 ALY 3 . SING CH NZ no N 3 . 30585 ALY 4 . SING CH3 HH31 no N 4 . 30585 ALY 5 . SING CH3 HH32 no N 5 . 30585 ALY 6 . SING CH3 HH33 no N 6 . 30585 ALY 7 . SING NZ CE no N 7 . 30585 ALY 8 . SING NZ HZ no N 8 . 30585 ALY 9 . SING CE CD no N 9 . 30585 ALY 10 . SING CE HE3 no N 10 . 30585 ALY 11 . SING CE HE2 no N 11 . 30585 ALY 12 . SING CD CG no N 12 . 30585 ALY 13 . SING CD HD3 no N 13 . 30585 ALY 14 . SING CD HD2 no N 14 . 30585 ALY 15 . SING CG CB no N 15 . 30585 ALY 16 . SING CG HG3 no N 16 . 30585 ALY 17 . SING CG HG2 no N 17 . 30585 ALY 18 . SING CB CA no N 18 . 30585 ALY 19 . SING CB HB3 no N 19 . 30585 ALY 20 . SING CB HB2 no N 20 . 30585 ALY 21 . SING CA N no N 21 . 30585 ALY 22 . SING CA C no N 22 . 30585 ALY 23 . SING CA HCA no N 23 . 30585 ALY 24 . SING N H no N 24 . 30585 ALY 25 . SING N H2 no N 25 . 30585 ALY 26 . DOUB C O no N 26 . 30585 ALY 27 . SING C OXT no N 27 . 30585 ALY 28 . SING OXT HXT no N 28 . 30585 ALY stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30585 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 30585 NH2 N SMILES ACDLabs 10.04 30585 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30585 NH2 [NH2] SMILES CACTVS 3.341 30585 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30585 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30585 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30585 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 30585 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30585 NH2 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 . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30585 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30585 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30585 NH2 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 HN1 no N 1 . 30585 NH2 2 . SING N HN2 no N 2 . 30585 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30585 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.5 mM [U-13C; U-15N] MLL4 PHD6, 7.5 mM histone H4K16ac (11-21) peptide, 93% H2O/7% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'MLL4 PHD6' '[U-13C; U-15N]' . . 1 $entity_1 . . 2.5 . . mM . . . . 30585 1 2 'histone H4K16ac (11-21) peptide' 'natural abundance' . . 2 $entity_2 . . 7.5 . . mM . . . . 30585 1 3 'NaCl buffer' 'natural abundance' . . . . . . 100 . . mM . . . . 30585 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 30585 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 100 . mM 30585 1 pH 7.0 . pH 30585 1 pressure 1 . atm 30585 1 temperature 298 . K 30585 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30585 _Software.ID 1 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30585 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30585 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30585 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30585 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30585 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30585 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30585 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 30585 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30585 _Software.ID 4 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman' . . 30585 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30585 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30585 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30585 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 30585 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Varian INOVA . 600 . . . 30585 1 2 NMR_spectrometer_2 Varian INOVA . 900 . . . 30585 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 30585 _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 HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30585 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30585 1 3 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30585 1 4 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30585 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30585 1 6 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30585 1 7 '2D filtered TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30585 1 8 '3D filtered NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30585 1 9 '3D NOESY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30585 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30585 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 na direct 1 . . . . . 30585 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30585 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCACB' . . . 30585 1 2 '3D CBCA(CO)NH' . . . 30585 1 3 '3D C(CO)NH' . . . 30585 1 4 '3D HBHA(CO)NH' . . . 30585 1 5 '3D HNCA' . . . 30585 1 6 '3D H(CCO)NH' . . . 30585 1 7 '2D filtered TOCSY' . . . 30585 1 8 '3D filtered NOESY' . . . 30585 1 9 '3D NOESY-HSQC' . . . 30585 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.Ambiguity_set_ID _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 6 6 LEU H H 1 8.059 0.006 . . . . . . B 1504 LEU H . 30585 1 2 . 1 1 6 6 LEU HA H 1 4.425 0.004 . . . . . . B 1504 LEU HA . 30585 1 3 . 1 1 6 6 LEU HB2 H 1 1.719 0.005 . . . . . . B 1504 LEU HB2 . 30585 1 4 . 1 1 6 6 LEU HB3 H 1 1.563 0.002 . . . . . . B 1504 LEU HB3 . 30585 1 5 . 1 1 6 6 LEU HG H 1 1.564 0.003 . . . . . . B 1504 LEU HG . 30585 1 6 . 1 1 6 6 LEU HD11 H 1 0.580 0.003 . . . . . . B 1504 LEU HD11 . 30585 1 7 . 1 1 6 6 LEU HD12 H 1 0.580 0.003 . . . . . . B 1504 LEU HD12 . 30585 1 8 . 1 1 6 6 LEU HD13 H 1 0.580 0.003 . . . . . . B 1504 LEU HD13 . 30585 1 9 . 1 1 6 6 LEU HD21 H 1 0.771 0.002 . . . . . . B 1504 LEU HD21 . 30585 1 10 . 1 1 6 6 LEU HD22 H 1 0.771 0.002 . . . . . . B 1504 LEU HD22 . 30585 1 11 . 1 1 6 6 LEU HD23 H 1 0.771 0.002 . . . . . . B 1504 LEU HD23 . 30585 1 12 . 1 1 6 6 LEU C C 13 177.048 0.000 . . . . . . B 1504 LEU C . 30585 1 13 . 1 1 6 6 LEU CA C 13 55.597 0.000 . . . . . . B 1504 LEU CA . 30585 1 14 . 1 1 6 6 LEU CB C 13 42.377 0.053 . . . . . . B 1504 LEU CB . 30585 1 15 . 1 1 6 6 LEU CG C 13 27.138 0.000 . . . . . . B 1504 LEU CG . 30585 1 16 . 1 1 6 6 LEU CD1 C 13 23.243 0.000 . . . . . . B 1504 LEU CD1 . 30585 1 17 . 1 1 6 6 LEU CD2 C 13 25.084 0.000 . . . . . . B 1504 LEU CD2 . 30585 1 18 . 1 1 6 6 LEU N N 15 122.018 0.046 . . . . . . B 1504 LEU N . 30585 1 19 . 1 1 7 7 VAL H H 1 8.038 0.005 . . . . . . B 1505 VAL H . 30585 1 20 . 1 1 7 7 VAL HA H 1 4.285 0.003 . . . . . . B 1505 VAL HA . 30585 1 21 . 1 1 7 7 VAL HB H 1 2.143 0.002 . . . . . . B 1505 VAL HB . 30585 1 22 . 1 1 7 7 VAL HG11 H 1 0.925 0.007 . . . . . . B 1505 VAL HG11 . 30585 1 23 . 1 1 7 7 VAL HG12 H 1 0.925 0.007 . . . . . . B 1505 VAL HG12 . 30585 1 24 . 1 1 7 7 VAL HG13 H 1 0.925 0.007 . . . . . . B 1505 VAL HG13 . 30585 1 25 . 1 1 7 7 VAL HG21 H 1 0.962 0.007 . . . . . . B 1505 VAL HG21 . 30585 1 26 . 1 1 7 7 VAL HG22 H 1 0.962 0.007 . . . . . . B 1505 VAL HG22 . 30585 1 27 . 1 1 7 7 VAL HG23 H 1 0.962 0.007 . . . . . . B 1505 VAL HG23 . 30585 1 28 . 1 1 7 7 VAL C C 13 175.332 0.000 . . . . . . B 1505 VAL C . 30585 1 29 . 1 1 7 7 VAL CA C 13 63.282 0.000 . . . . . . B 1505 VAL CA . 30585 1 30 . 1 1 7 7 VAL CB C 13 33.483 0.000 . . . . . . B 1505 VAL CB . 30585 1 31 . 1 1 7 7 VAL CG1 C 13 20.500 0.000 . . . . . . B 1505 VAL CG1 . 30585 1 32 . 1 1 7 7 VAL CG2 C 13 21.656 0.000 . . . . . . B 1505 VAL CG2 . 30585 1 33 . 1 1 7 7 VAL N N 15 118.179 0.030 . . . . . . B 1505 VAL N . 30585 1 34 . 1 1 8 8 THR H H 1 7.709 0.004 . . . . . . B 1506 THR H . 30585 1 35 . 1 1 8 8 THR HA H 1 3.999 0.003 . . . . . . B 1506 THR HA . 30585 1 36 . 1 1 8 8 THR HB H 1 3.453 0.003 . . . . . . B 1506 THR HB . 30585 1 37 . 1 1 8 8 THR HG21 H 1 0.788 0.003 . . . . . . B 1506 THR HG21 . 30585 1 38 . 1 1 8 8 THR HG22 H 1 0.788 0.003 . . . . . . B 1506 THR HG22 . 30585 1 39 . 1 1 8 8 THR HG23 H 1 0.788 0.003 . . . . . . B 1506 THR HG23 . 30585 1 40 . 1 1 8 8 THR C C 13 172.474 0.000 . . . . . . B 1506 THR C . 30585 1 41 . 1 1 8 8 THR CA C 13 59.348 0.000 . . . . . . B 1506 THR CA . 30585 1 42 . 1 1 8 8 THR CB C 13 71.908 0.000 . . . . . . B 1506 THR CB . 30585 1 43 . 1 1 8 8 THR CG2 C 13 21.702 0.000 . . . . . . B 1506 THR CG2 . 30585 1 44 . 1 1 8 8 THR N N 15 114.071 0.069 . . . . . . B 1506 THR N . 30585 1 45 . 1 1 9 9 CYS H H 1 7.613 0.010 . . . . . . B 1507 CYS H . 30585 1 46 . 1 1 9 9 CYS HA H 1 4.984 0.005 . . . . . . B 1507 CYS HA . 30585 1 47 . 1 1 9 9 CYS HB2 H 1 3.385 0.004 . . . . . . B 1507 CYS HB2 . 30585 1 48 . 1 1 9 9 CYS HB3 H 1 2.229 0.005 . . . . . . B 1507 CYS HB3 . 30585 1 49 . 1 1 9 9 CYS CA C 13 56.065 0.000 . . . . . . B 1507 CYS CA . 30585 1 50 . 1 1 9 9 CYS CB C 13 32.256 0.043 . . . . . . B 1507 CYS CB . 30585 1 51 . 1 1 9 9 CYS N N 15 127.339 0.041 . . . . . . B 1507 CYS N . 30585 1 52 . 1 1 10 10 PRO HA H 1 4.572 0.003 . . . . . . B 1508 PRO HA . 30585 1 53 . 1 1 10 10 PRO HB2 H 1 2.221 0.004 . . . . . . B 1508 PRO HB2 . 30585 1 54 . 1 1 10 10 PRO HB3 H 1 1.827 0.002 . . . . . . B 1508 PRO HB3 . 30585 1 55 . 1 1 10 10 PRO HG2 H 1 2.033 0.005 . . . . . . B 1508 PRO HG2 . 30585 1 56 . 1 1 10 10 PRO HG3 H 1 1.926 0.002 . . . . . . B 1508 PRO HG3 . 30585 1 57 . 1 1 10 10 PRO HD2 H 1 3.832 0.003 . . . . . . B 1508 PRO HD2 . 30585 1 58 . 1 1 10 10 PRO HD3 H 1 3.673 0.002 . . . . . . B 1508 PRO HD3 . 30585 1 59 . 1 1 10 10 PRO CB C 13 32.178 0.055 . . . . . . B 1508 PRO CB . 30585 1 60 . 1 1 10 10 PRO CG C 13 27.321 0.009 . . . . . . B 1508 PRO CG . 30585 1 61 . 1 1 10 10 PRO CD C 13 50.615 0.017 . . . . . . B 1508 PRO CD . 30585 1 62 . 1 1 11 11 ILE H H 1 8.874 0.005 . . . . . . B 1509 ILE H . 30585 1 63 . 1 1 11 11 ILE HA H 1 4.003 0.002 . . . . . . B 1509 ILE HA . 30585 1 64 . 1 1 11 11 ILE HB H 1 2.017 0.005 . . . . . . B 1509 ILE HB . 30585 1 65 . 1 1 11 11 ILE HG12 H 1 1.560 0.003 . . . . . . B 1509 ILE HG12 . 30585 1 66 . 1 1 11 11 ILE HG13 H 1 1.303 0.005 . . . . . . B 1509 ILE HG13 . 30585 1 67 . 1 1 11 11 ILE HG21 H 1 1.019 0.002 . . . . . . B 1509 ILE HG21 . 30585 1 68 . 1 1 11 11 ILE HG22 H 1 1.019 0.002 . . . . . . B 1509 ILE HG22 . 30585 1 69 . 1 1 11 11 ILE HG23 H 1 1.019 0.002 . . . . . . B 1509 ILE HG23 . 30585 1 70 . 1 1 11 11 ILE HD11 H 1 0.937 0.003 . . . . . . B 1509 ILE HD11 . 30585 1 71 . 1 1 11 11 ILE HD12 H 1 0.937 0.003 . . . . . . B 1509 ILE HD12 . 30585 1 72 . 1 1 11 11 ILE HD13 H 1 0.937 0.003 . . . . . . B 1509 ILE HD13 . 30585 1 73 . 1 1 11 11 ILE C C 13 176.259 0.000 . . . . . . B 1509 ILE C . 30585 1 74 . 1 1 11 11 ILE CA C 13 63.065 0.000 . . . . . . B 1509 ILE CA . 30585 1 75 . 1 1 11 11 ILE CB C 13 37.853 0.000 . . . . . . B 1509 ILE CB . 30585 1 76 . 1 1 11 11 ILE CG1 C 13 27.977 0.040 . . . . . . B 1509 ILE CG1 . 30585 1 77 . 1 1 11 11 ILE CG2 C 13 17.254 0.000 . . . . . . B 1509 ILE CG2 . 30585 1 78 . 1 1 11 11 ILE CD1 C 13 13.083 0.000 . . . . . . B 1509 ILE CD1 . 30585 1 79 . 1 1 11 11 ILE N N 15 121.382 0.012 . . . . . . B 1509 ILE N . 30585 1 80 . 1 1 12 12 CYS H H 1 7.712 0.005 . . . . . . B 1510 CYS H . 30585 1 81 . 1 1 12 12 CYS HB2 H 1 3.221 0.004 . . . . . . B 1510 CYS HB2 . 30585 1 82 . 1 1 12 12 CYS HB3 H 1 3.113 0.003 . . . . . . B 1510 CYS HB3 . 30585 1 83 . 1 1 12 12 CYS C C 13 176.448 0.000 . . . . . . B 1510 CYS C . 30585 1 84 . 1 1 12 12 CYS CB C 13 31.301 0.002 . . . . . . B 1510 CYS CB . 30585 1 85 . 1 1 12 12 CYS N N 15 115.711 0.018 . . . . . . B 1510 CYS N . 30585 1 86 . 1 1 13 13 HIS H H 1 7.719 0.006 . . . . . . B 1511 HIS H . 30585 1 87 . 1 1 13 13 HIS HA H 1 4.419 0.002 . . . . . . B 1511 HIS HA . 30585 1 88 . 1 1 13 13 HIS HB2 H 1 3.322 0.004 . . . . . . B 1511 HIS HB2 . 30585 1 89 . 1 1 13 13 HIS HB3 H 1 3.520 0.004 . . . . . . B 1511 HIS HB3 . 30585 1 90 . 1 1 13 13 HIS HD2 H 1 6.987 0.006 . . . . . . B 1511 HIS HD2 . 30585 1 91 . 1 1 13 13 HIS CA C 13 56.103 0.000 . . . . . . B 1511 HIS CA . 30585 1 92 . 1 1 13 13 HIS CB C 13 26.504 0.015 . . . . . . B 1511 HIS CB . 30585 1 93 . 1 1 13 13 HIS CD2 C 13 119.484 0.008 . . . . . . B 1511 HIS CD2 . 30585 1 94 . 1 1 13 13 HIS N N 15 116.849 0.027 . . . . . . B 1511 HIS N . 30585 1 95 . 1 1 14 14 ALA H H 1 8.476 0.007 . . . . . . B 1512 ALA H . 30585 1 96 . 1 1 14 14 ALA HA H 1 4.940 0.005 . . . . . . B 1512 ALA HA . 30585 1 97 . 1 1 14 14 ALA HB1 H 1 1.534 0.002 . . . . . . B 1512 ALA HB1 . 30585 1 98 . 1 1 14 14 ALA HB2 H 1 1.534 0.002 . . . . . . B 1512 ALA HB2 . 30585 1 99 . 1 1 14 14 ALA HB3 H 1 1.534 0.002 . . . . . . B 1512 ALA HB3 . 30585 1 100 . 1 1 14 14 ALA CA C 13 50.073 0.000 . . . . . . B 1512 ALA CA . 30585 1 101 . 1 1 14 14 ALA CB C 13 20.110 0.000 . . . . . . B 1512 ALA CB . 30585 1 102 . 1 1 14 14 ALA N N 15 124.968 0.014 . . . . . . B 1512 ALA N . 30585 1 103 . 1 1 15 15 PRO HA H 1 4.469 0.002 . . . . . . B 1513 PRO HA . 30585 1 104 . 1 1 15 15 PRO HB2 H 1 2.405 0.003 . . . . . . B 1513 PRO HB2 . 30585 1 105 . 1 1 15 15 PRO HB3 H 1 2.081 0.003 . . . . . . B 1513 PRO HB3 . 30585 1 106 . 1 1 15 15 PRO HG2 H 1 2.033 0.003 . . . . . . B 1513 PRO HG2 . 30585 1 107 . 1 1 15 15 PRO HG3 H 1 2.224 0.003 . . . . . . B 1513 PRO HG3 . 30585 1 108 . 1 1 15 15 PRO HD2 H 1 4.250 0.004 . . . . . . B 1513 PRO HD2 . 30585 1 109 . 1 1 15 15 PRO CA C 13 64.222 0.000 . . . . . . B 1513 PRO CA . 30585 1 110 . 1 1 15 15 PRO CB C 13 32.311 0.000 . . . . . . B 1513 PRO CB . 30585 1 111 . 1 1 15 15 PRO CG C 13 27.711 0.000 . . . . . . B 1513 PRO CG . 30585 1 112 . 1 1 15 15 PRO CD C 13 52.440 0.000 . . . . . . B 1513 PRO CD . 30585 1 113 . 1 1 16 16 TYR HA H 1 4.772 0.001 . . . . . . B 1514 TYR HA . 30585 1 114 . 1 1 16 16 TYR HD1 H 1 6.482 0.004 . . . . . . B 1514 TYR HD1 . 30585 1 115 . 1 1 16 16 TYR HD2 H 1 6.482 0.004 . . . . . . B 1514 TYR HD2 . 30585 1 116 . 1 1 16 16 TYR HE1 H 1 6.142 0.003 . . . . . . B 1514 TYR HE1 . 30585 1 117 . 1 1 16 16 TYR HE2 H 1 6.142 0.003 . . . . . . B 1514 TYR HE2 . 30585 1 118 . 1 1 16 16 TYR CD1 C 13 131.923 0.021 . . . . . . B 1514 TYR CD1 . 30585 1 119 . 1 1 16 16 TYR CE1 C 13 117.229 0.018 . . . . . . B 1514 TYR CE1 . 30585 1 120 . 1 1 17 17 VAL HA H 1 4.497 0.002 . . . . . . B 1515 VAL HA . 30585 1 121 . 1 1 17 17 VAL HB H 1 2.274 0.002 . . . . . . B 1515 VAL HB . 30585 1 122 . 1 1 17 17 VAL HG11 H 1 1.015 0.001 . . . . . . B 1515 VAL HG11 . 30585 1 123 . 1 1 17 17 VAL HG12 H 1 1.015 0.001 . . . . . . B 1515 VAL HG12 . 30585 1 124 . 1 1 17 17 VAL HG13 H 1 1.015 0.001 . . . . . . B 1515 VAL HG13 . 30585 1 125 . 1 1 17 17 VAL HG21 H 1 0.934 0.004 . . . . . . B 1515 VAL HG21 . 30585 1 126 . 1 1 17 17 VAL HG22 H 1 0.934 0.004 . . . . . . B 1515 VAL HG22 . 30585 1 127 . 1 1 17 17 VAL HG23 H 1 0.934 0.004 . . . . . . B 1515 VAL HG23 . 30585 1 128 . 1 1 17 17 VAL C C 13 176.262 0.000 . . . . . . B 1515 VAL C . 30585 1 129 . 1 1 17 17 VAL CB C 13 34.468 0.000 . . . . . . B 1515 VAL CB . 30585 1 130 . 1 1 17 17 VAL CG1 C 13 21.506 0.000 . . . . . . B 1515 VAL CG1 . 30585 1 131 . 1 1 17 17 VAL CG2 C 13 20.054 0.000 . . . . . . B 1515 VAL CG2 . 30585 1 132 . 1 1 18 18 GLU H H 1 8.625 0.005 . . . . . . B 1516 GLU H . 30585 1 133 . 1 1 18 18 GLU HA H 1 3.869 0.003 . . . . . . B 1516 GLU HA . 30585 1 134 . 1 1 18 18 GLU HB2 H 1 1.990 0.004 . . . . . . B 1516 GLU HB2 . 30585 1 135 . 1 1 18 18 GLU HB3 H 1 2.042 0.008 . . . . . . B 1516 GLU HB3 . 30585 1 136 . 1 1 18 18 GLU HG2 H 1 2.345 0.002 . . . . . . B 1516 GLU HG2 . 30585 1 137 . 1 1 18 18 GLU CA C 13 59.587 0.067 . . . . . . B 1516 GLU CA . 30585 1 138 . 1 1 18 18 GLU CB C 13 29.726 0.079 . . . . . . B 1516 GLU CB . 30585 1 139 . 1 1 18 18 GLU CG C 13 36.456 0.034 . . . . . . B 1516 GLU CG . 30585 1 140 . 1 1 18 18 GLU N N 15 123.030 0.037 . . . . . . B 1516 GLU N . 30585 1 141 . 1 1 19 19 GLU H H 1 8.702 0.002 . . . . . . B 1517 GLU H . 30585 1 142 . 1 1 19 19 GLU HA H 1 3.888 0.002 . . . . . . B 1517 GLU HA . 30585 1 143 . 1 1 19 19 GLU HG2 H 1 2.210 0.002 . . . . . . B 1517 GLU HG2 . 30585 1 144 . 1 1 19 19 GLU HG3 H 1 2.309 0.003 . . . . . . B 1517 GLU HG3 . 30585 1 145 . 1 1 19 19 GLU CA C 13 58.633 0.000 . . . . . . B 1517 GLU CA . 30585 1 146 . 1 1 19 19 GLU CG C 13 36.782 0.049 . . . . . . B 1517 GLU CG . 30585 1 147 . 1 1 19 19 GLU N N 15 122.620 0.010 . . . . . . B 1517 GLU N . 30585 1 148 . 1 1 20 20 ASP H H 1 9.036 0.004 . . . . . . B 1518 ASP H . 30585 1 149 . 1 1 20 20 ASP HA H 1 4.588 0.002 . . . . . . B 1518 ASP HA . 30585 1 150 . 1 1 20 20 ASP HB2 H 1 2.493 0.004 . . . . . . B 1518 ASP HB2 . 30585 1 151 . 1 1 20 20 ASP HB3 H 1 3.004 0.005 . . . . . . B 1518 ASP HB3 . 30585 1 152 . 1 1 20 20 ASP C C 13 176.249 0.000 . . . . . . B 1518 ASP C . 30585 1 153 . 1 1 20 20 ASP CA C 13 55.982 0.000 . . . . . . B 1518 ASP CA . 30585 1 154 . 1 1 20 20 ASP CB C 13 42.589 0.034 . . . . . . B 1518 ASP CB . 30585 1 155 . 1 1 20 20 ASP N N 15 119.896 0.024 . . . . . . B 1518 ASP N . 30585 1 156 . 1 1 21 21 LEU H H 1 8.598 0.005 . . . . . . B 1519 LEU H . 30585 1 157 . 1 1 21 21 LEU HA H 1 4.631 0.010 . . . . . . B 1519 LEU HA . 30585 1 158 . 1 1 21 21 LEU HB2 H 1 1.618 0.003 . . . . . . B 1519 LEU HB2 . 30585 1 159 . 1 1 21 21 LEU HB3 H 1 1.663 0.004 . . . . . . B 1519 LEU HB3 . 30585 1 160 . 1 1 21 21 LEU HG H 1 1.506 0.003 . . . . . . B 1519 LEU HG . 30585 1 161 . 1 1 21 21 LEU HD11 H 1 0.831 0.004 . . . . . . B 1519 LEU HD11 . 30585 1 162 . 1 1 21 21 LEU HD12 H 1 0.831 0.004 . . . . . . B 1519 LEU HD12 . 30585 1 163 . 1 1 21 21 LEU HD13 H 1 0.831 0.004 . . . . . . B 1519 LEU HD13 . 30585 1 164 . 1 1 21 21 LEU HD21 H 1 0.727 0.005 . . . . . . B 1519 LEU HD21 . 30585 1 165 . 1 1 21 21 LEU HD22 H 1 0.727 0.005 . . . . . . B 1519 LEU HD22 . 30585 1 166 . 1 1 21 21 LEU HD23 H 1 0.727 0.005 . . . . . . B 1519 LEU HD23 . 30585 1 167 . 1 1 21 21 LEU CB C 13 42.528 0.000 . . . . . . B 1519 LEU CB . 30585 1 168 . 1 1 21 21 LEU CG C 13 27.111 0.000 . . . . . . B 1519 LEU CG . 30585 1 169 . 1 1 21 21 LEU CD1 C 13 23.977 0.012 . . . . . . B 1519 LEU CD1 . 30585 1 170 . 1 1 21 21 LEU CD2 C 13 24.895 0.018 . . . . . . B 1519 LEU CD2 . 30585 1 171 . 1 1 21 21 LEU N N 15 122.066 0.009 . . . . . . B 1519 LEU N . 30585 1 172 . 1 1 22 22 LEU H H 1 9.205 0.015 . . . . . . B 1520 LEU H . 30585 1 173 . 1 1 22 22 LEU HA H 1 5.279 0.004 . . . . . . B 1520 LEU HA . 30585 1 174 . 1 1 22 22 LEU HB2 H 1 1.656 0.005 . . . . . . B 1520 LEU HB2 . 30585 1 175 . 1 1 22 22 LEU HB3 H 1 1.551 0.004 . . . . . . B 1520 LEU HB3 . 30585 1 176 . 1 1 22 22 LEU HG H 1 1.396 0.003 . . . . . . B 1520 LEU HG . 30585 1 177 . 1 1 22 22 LEU C C 13 174.812 0.000 . . . . . . B 1520 LEU C . 30585 1 178 . 1 1 22 22 LEU CA C 13 53.852 0.000 . . . . . . B 1520 LEU CA . 30585 1 179 . 1 1 22 22 LEU CB C 13 46.493 0.098 . . . . . . B 1520 LEU CB . 30585 1 180 . 1 1 22 22 LEU CG C 13 27.198 0.003 . . . . . . B 1520 LEU CG . 30585 1 181 . 1 1 22 22 LEU CD1 C 13 24.341 0.121 . . . . . . B 1520 LEU CD1 . 30585 1 182 . 1 1 22 22 LEU CD2 C 13 25.094 0.030 . . . . . . B 1520 LEU CD2 . 30585 1 183 . 1 1 22 22 LEU N N 15 128.881 0.000 . . . . . . B 1520 LEU N . 30585 1 184 . 1 1 23 23 ILE H H 1 8.852 0.004 . . . . . . B 1521 ILE H . 30585 1 185 . 1 1 23 23 ILE HB H 1 1.214 0.003 . . . . . . B 1521 ILE HB . 30585 1 186 . 1 1 23 23 ILE HG12 H 1 1.316 0.003 . . . . . . B 1521 ILE HG12 . 30585 1 187 . 1 1 23 23 ILE HG13 H 1 0.606 0.004 . . . . . . B 1521 ILE HG13 . 30585 1 188 . 1 1 23 23 ILE HG21 H 1 0.230 0.003 . . . . . . B 1521 ILE HG21 . 30585 1 189 . 1 1 23 23 ILE HG22 H 1 0.230 0.003 . . . . . . B 1521 ILE HG22 . 30585 1 190 . 1 1 23 23 ILE HG23 H 1 0.230 0.003 . . . . . . B 1521 ILE HG23 . 30585 1 191 . 1 1 23 23 ILE HD11 H 1 0.066 0.003 . . . . . . B 1521 ILE HD11 . 30585 1 192 . 1 1 23 23 ILE HD12 H 1 0.066 0.003 . . . . . . B 1521 ILE HD12 . 30585 1 193 . 1 1 23 23 ILE HD13 H 1 0.066 0.003 . . . . . . B 1521 ILE HD13 . 30585 1 194 . 1 1 23 23 ILE C C 13 170.792 0.000 . . . . . . B 1521 ILE C . 30585 1 195 . 1 1 23 23 ILE CB C 13 43.650 0.000 . . . . . . B 1521 ILE CB . 30585 1 196 . 1 1 23 23 ILE CG1 C 13 28.757 0.002 . . . . . . B 1521 ILE CG1 . 30585 1 197 . 1 1 23 23 ILE CG2 C 13 14.761 0.000 . . . . . . B 1521 ILE CG2 . 30585 1 198 . 1 1 23 23 ILE CD1 C 13 14.729 0.034 . . . . . . B 1521 ILE CD1 . 30585 1 199 . 1 1 23 23 ILE N N 15 117.831 0.021 . . . . . . B 1521 ILE N . 30585 1 200 . 1 1 24 24 GLN H H 1 7.541 0.008 . . . . . . B 1522 GLN H . 30585 1 201 . 1 1 24 24 GLN HA H 1 4.517 0.006 . . . . . . B 1522 GLN HA . 30585 1 202 . 1 1 24 24 GLN HB2 H 1 1.016 0.005 . . . . . . B 1522 GLN HB2 . 30585 1 203 . 1 1 24 24 GLN HG2 H 1 0.504 0.006 . . . . . . B 1522 GLN HG2 . 30585 1 204 . 1 1 24 24 GLN HG3 H 1 1.346 0.004 . . . . . . B 1522 GLN HG3 . 30585 1 205 . 1 1 24 24 GLN HE21 H 1 6.862 0.003 . . . . . . B 1522 GLN HE21 . 30585 1 206 . 1 1 24 24 GLN HE22 H 1 6.746 0.003 . . . . . . B 1522 GLN HE22 . 30585 1 207 . 1 1 24 24 GLN C C 13 175.503 0.000 . . . . . . B 1522 GLN C . 30585 1 208 . 1 1 24 24 GLN CB C 13 28.976 0.018 . . . . . . B 1522 GLN CB . 30585 1 209 . 1 1 24 24 GLN CG C 13 32.467 0.019 . . . . . . B 1522 GLN CG . 30585 1 210 . 1 1 24 24 GLN N N 15 126.642 0.027 . . . . . . B 1522 GLN N . 30585 1 211 . 1 1 24 24 GLN NE2 N 15 109.704 0.025 . . . . . . B 1522 GLN NE2 . 30585 1 212 . 1 1 25 25 CYS H H 1 8.227 0.004 . . . . . . B 1523 CYS H . 30585 1 213 . 1 1 25 25 CYS HA H 1 4.590 0.003 . . . . . . B 1523 CYS HA . 30585 1 214 . 1 1 25 25 CYS HB2 H 1 3.446 0.003 . . . . . . B 1523 CYS HB2 . 30585 1 215 . 1 1 25 25 CYS HB3 H 1 2.638 0.005 . . . . . . B 1523 CYS HB3 . 30585 1 216 . 1 1 25 25 CYS C C 13 177.308 0.000 . . . . . . B 1523 CYS C . 30585 1 217 . 1 1 25 25 CYS CB C 13 32.291 0.003 . . . . . . B 1523 CYS CB . 30585 1 218 . 1 1 25 25 CYS N N 15 128.075 0.014 . . . . . . B 1523 CYS N . 30585 1 219 . 1 1 26 26 ARG H H 1 8.979 0.005 . . . . . . B 1524 ARG H . 30585 1 220 . 1 1 26 26 ARG HA H 1 4.153 0.002 . . . . . . B 1524 ARG HA . 30585 1 221 . 1 1 26 26 ARG HB2 H 1 1.767 0.007 . . . . . . B 1524 ARG HB2 . 30585 1 222 . 1 1 26 26 ARG HB3 H 1 1.984 0.005 . . . . . . B 1524 ARG HB3 . 30585 1 223 . 1 1 26 26 ARG HG2 H 1 1.801 0.003 . . . . . . B 1524 ARG HG2 . 30585 1 224 . 1 1 26 26 ARG HG3 H 1 1.456 0.004 . . . . . . B 1524 ARG HG3 . 30585 1 225 . 1 1 26 26 ARG HD2 H 1 3.094 0.001 . . . . . . B 1524 ARG HD2 . 30585 1 226 . 1 1 26 26 ARG HD3 H 1 2.876 0.002 . . . . . . B 1524 ARG HD3 . 30585 1 227 . 1 1 26 26 ARG C C 13 175.830 0.000 . . . . . . B 1524 ARG C . 30585 1 228 . 1 1 26 26 ARG CA C 13 57.828 0.000 . . . . . . B 1524 ARG CA . 30585 1 229 . 1 1 26 26 ARG CB C 13 29.780 0.016 . . . . . . B 1524 ARG CB . 30585 1 230 . 1 1 26 26 ARG CG C 13 25.344 0.027 . . . . . . B 1524 ARG CG . 30585 1 231 . 1 1 26 26 ARG CD C 13 44.342 0.029 . . . . . . B 1524 ARG CD . 30585 1 232 . 1 1 26 26 ARG N N 15 128.682 0.023 . . . . . . B 1524 ARG N . 30585 1 233 . 1 1 27 27 HIS H H 1 9.385 0.005 . . . . . . B 1525 HIS H . 30585 1 234 . 1 1 27 27 HIS HA H 1 4.528 0.003 . . . . . . B 1525 HIS HA . 30585 1 235 . 1 1 27 27 HIS HB2 H 1 3.734 0.006 . . . . . . B 1525 HIS HB2 . 30585 1 236 . 1 1 27 27 HIS HB3 H 1 3.289 0.003 . . . . . . B 1525 HIS HB3 . 30585 1 237 . 1 1 27 27 HIS HD2 H 1 7.511 0.008 . . . . . . B 1525 HIS HD2 . 30585 1 238 . 1 1 27 27 HIS CB C 13 29.562 0.051 . . . . . . B 1525 HIS CB . 30585 1 239 . 1 1 27 27 HIS CD2 C 13 120.714 0.034 . . . . . . B 1525 HIS CD2 . 30585 1 240 . 1 1 27 27 HIS N N 15 124.072 0.021 . . . . . . B 1525 HIS N . 30585 1 241 . 1 1 28 28 CYS H H 1 8.623 0.004 . . . . . . B 1526 CYS H . 30585 1 242 . 1 1 28 28 CYS HA H 1 4.642 0.007 . . . . . . B 1526 CYS HA . 30585 1 243 . 1 1 28 28 CYS HB2 H 1 2.794 0.003 . . . . . . B 1526 CYS HB2 . 30585 1 244 . 1 1 28 28 CYS HB3 H 1 3.138 0.003 . . . . . . B 1526 CYS HB3 . 30585 1 245 . 1 1 28 28 CYS C C 13 175.924 0.000 . . . . . . B 1526 CYS C . 30585 1 246 . 1 1 28 28 CYS CB C 13 31.137 0.012 . . . . . . B 1526 CYS CB . 30585 1 247 . 1 1 28 28 CYS N N 15 118.554 0.018 . . . . . . B 1526 CYS N . 30585 1 248 . 1 1 29 29 GLU H H 1 7.257 0.004 . . . . . . B 1527 GLU H . 30585 1 249 . 1 1 29 29 GLU HA H 1 3.980 0.004 . . . . . . B 1527 GLU HA . 30585 1 250 . 1 1 29 29 GLU HB2 H 1 2.088 0.002 . . . . . . B 1527 GLU HB2 . 30585 1 251 . 1 1 29 29 GLU HB3 H 1 2.233 0.004 . . . . . . B 1527 GLU HB3 . 30585 1 252 . 1 1 29 29 GLU HG2 H 1 1.865 0.004 . . . . . . B 1527 GLU HG2 . 30585 1 253 . 1 1 29 29 GLU HG3 H 1 1.919 0.005 . . . . . . B 1527 GLU HG3 . 30585 1 254 . 1 1 29 29 GLU C C 13 175.497 0.000 . . . . . . B 1527 GLU C . 30585 1 255 . 1 1 29 29 GLU CA C 13 58.674 0.000 . . . . . . B 1527 GLU CA . 30585 1 256 . 1 1 29 29 GLU CB C 13 27.361 0.023 . . . . . . B 1527 GLU CB . 30585 1 257 . 1 1 29 29 GLU CG C 13 37.597 0.005 . . . . . . B 1527 GLU CG . 30585 1 258 . 1 1 29 29 GLU N N 15 114.877 0.014 . . . . . . B 1527 GLU N . 30585 1 259 . 1 1 30 30 ARG H H 1 8.094 0.004 . . . . . . B 1528 ARG H . 30585 1 260 . 1 1 30 30 ARG HA H 1 4.384 0.002 . . . . . . B 1528 ARG HA . 30585 1 261 . 1 1 30 30 ARG HB2 H 1 1.816 0.003 . . . . . . B 1528 ARG HB2 . 30585 1 262 . 1 1 30 30 ARG HB3 H 1 2.080 0.003 . . . . . . B 1528 ARG HB3 . 30585 1 263 . 1 1 30 30 ARG HG2 H 1 1.950 0.004 . . . . . . B 1528 ARG HG2 . 30585 1 264 . 1 1 30 30 ARG HG3 H 1 1.729 0.002 . . . . . . B 1528 ARG HG3 . 30585 1 265 . 1 1 30 30 ARG HD2 H 1 3.406 0.002 . . . . . . B 1528 ARG HD2 . 30585 1 266 . 1 1 30 30 ARG HD3 H 1 3.142 0.004 . . . . . . B 1528 ARG HD3 . 30585 1 267 . 1 1 30 30 ARG C C 13 175.509 0.000 . . . . . . B 1528 ARG C . 30585 1 268 . 1 1 30 30 ARG CA C 13 57.364 0.000 . . . . . . B 1528 ARG CA . 30585 1 269 . 1 1 30 30 ARG CB C 13 31.795 0.005 . . . . . . B 1528 ARG CB . 30585 1 270 . 1 1 30 30 ARG CG C 13 27.411 0.017 . . . . . . B 1528 ARG CG . 30585 1 271 . 1 1 30 30 ARG CD C 13 44.385 0.091 . . . . . . B 1528 ARG CD . 30585 1 272 . 1 1 30 30 ARG N N 15 120.887 0.020 . . . . . . B 1528 ARG N . 30585 1 273 . 1 1 31 31 TRP H H 1 8.193 0.006 . . . . . . B 1529 TRP H . 30585 1 274 . 1 1 31 31 TRP HA H 1 4.941 0.004 . . . . . . B 1529 TRP HA . 30585 1 275 . 1 1 31 31 TRP HB2 H 1 2.944 0.005 . . . . . . B 1529 TRP HB2 . 30585 1 276 . 1 1 31 31 TRP HB3 H 1 2.841 0.006 . . . . . . B 1529 TRP HB3 . 30585 1 277 . 1 1 31 31 TRP HD1 H 1 7.200 0.005 . . . . . . B 1529 TRP HD1 . 30585 1 278 . 1 1 31 31 TRP HE1 H 1 10.138 0.003 . . . . . . B 1529 TRP HE1 . 30585 1 279 . 1 1 31 31 TRP HE3 H 1 7.130 0.003 . . . . . . B 1529 TRP HE3 . 30585 1 280 . 1 1 31 31 TRP HZ2 H 1 7.287 0.003 . . . . . . B 1529 TRP HZ2 . 30585 1 281 . 1 1 31 31 TRP HZ3 H 1 6.633 0.006 . . . . . . B 1529 TRP HZ3 . 30585 1 282 . 1 1 31 31 TRP HH2 H 1 6.932 0.004 . . . . . . B 1529 TRP HH2 . 30585 1 283 . 1 1 31 31 TRP C C 13 175.564 0.000 . . . . . . B 1529 TRP C . 30585 1 284 . 1 1 31 31 TRP CA C 13 56.359 0.000 . . . . . . B 1529 TRP CA . 30585 1 285 . 1 1 31 31 TRP CB C 13 30.749 0.006 . . . . . . B 1529 TRP CB . 30585 1 286 . 1 1 31 31 TRP CD1 C 13 127.278 0.025 . . . . . . B 1529 TRP CD1 . 30585 1 287 . 1 1 31 31 TRP CE3 C 13 119.999 0.035 . . . . . . B 1529 TRP CE3 . 30585 1 288 . 1 1 31 31 TRP CZ2 C 13 114.955 0.030 . . . . . . B 1529 TRP CZ2 . 30585 1 289 . 1 1 31 31 TRP CZ3 C 13 121.462 0.022 . . . . . . B 1529 TRP CZ3 . 30585 1 290 . 1 1 31 31 TRP CH2 C 13 124.054 0.029 . . . . . . B 1529 TRP CH2 . 30585 1 291 . 1 1 31 31 TRP N N 15 120.819 0.021 . . . . . . B 1529 TRP N . 30585 1 292 . 1 1 31 31 TRP NE1 N 15 129.807 0.029 . . . . . . B 1529 TRP NE1 . 30585 1 293 . 1 1 32 32 MET H H 1 8.661 0.013 . . . . . . B 1530 MET H . 30585 1 294 . 1 1 32 32 MET HA H 1 5.384 0.002 . . . . . . B 1530 MET HA . 30585 1 295 . 1 1 32 32 MET HB2 H 1 2.354 0.002 . . . . . . B 1530 MET HB2 . 30585 1 296 . 1 1 32 32 MET HB3 H 1 2.294 0.003 . . . . . . B 1530 MET HB3 . 30585 1 297 . 1 1 32 32 MET HG2 H 1 2.581 0.004 . . . . . . B 1530 MET HG2 . 30585 1 298 . 1 1 32 32 MET HG3 H 1 2.304 0.003 . . . . . . B 1530 MET HG3 . 30585 1 299 . 1 1 32 32 MET HE1 H 1 1.932 0.003 . . . . . . B 1530 MET HE1 . 30585 1 300 . 1 1 32 32 MET HE2 H 1 1.932 0.003 . . . . . . B 1530 MET HE2 . 30585 1 301 . 1 1 32 32 MET HE3 H 1 1.932 0.003 . . . . . . B 1530 MET HE3 . 30585 1 302 . 1 1 32 32 MET C C 13 176.362 0.000 . . . . . . B 1530 MET C . 30585 1 303 . 1 1 32 32 MET CA C 13 54.669 0.000 . . . . . . B 1530 MET CA . 30585 1 304 . 1 1 32 32 MET CB C 13 35.331 0.000 . . . . . . B 1530 MET CB . 30585 1 305 . 1 1 32 32 MET CG C 13 29.007 0.001 . . . . . . B 1530 MET CG . 30585 1 306 . 1 1 32 32 MET CE C 13 17.479 0.000 . . . . . . B 1530 MET CE . 30585 1 307 . 1 1 32 32 MET N N 15 112.684 0.120 . . . . . . B 1530 MET N . 30585 1 308 . 1 1 33 33 HIS H H 1 8.824 0.012 . . . . . . B 1531 HIS H . 30585 1 309 . 1 1 33 33 HIS HB2 H 1 3.509 0.004 . . . . . . B 1531 HIS HB2 . 30585 1 310 . 1 1 33 33 HIS HB3 H 1 3.797 0.003 . . . . . . B 1531 HIS HB3 . 30585 1 311 . 1 1 33 33 HIS HD2 H 1 7.015 0.005 . . . . . . B 1531 HIS HD2 . 30585 1 312 . 1 1 33 33 HIS HE1 H 1 7.392 0.004 . . . . . . B 1531 HIS HE1 . 30585 1 313 . 1 1 33 33 HIS CB C 13 32.179 0.013 . . . . . . B 1531 HIS CB . 30585 1 314 . 1 1 33 33 HIS CD2 C 13 117.815 0.048 . . . . . . B 1531 HIS CD2 . 30585 1 315 . 1 1 33 33 HIS CE1 C 13 138.101 0.044 . . . . . . B 1531 HIS CE1 . 30585 1 316 . 1 1 33 33 HIS N N 15 118.433 0.019 . . . . . . B 1531 HIS N . 30585 1 317 . 1 1 34 34 ALA H H 1 9.118 0.009 . . . . . . B 1532 ALA H . 30585 1 318 . 1 1 34 34 ALA HA H 1 3.773 0.005 . . . . . . B 1532 ALA HA . 30585 1 319 . 1 1 34 34 ALA HB1 H 1 1.077 0.003 . . . . . . B 1532 ALA HB1 . 30585 1 320 . 1 1 34 34 ALA HB2 H 1 1.077 0.003 . . . . . . B 1532 ALA HB2 . 30585 1 321 . 1 1 34 34 ALA HB3 H 1 1.077 0.003 . . . . . . B 1532 ALA HB3 . 30585 1 322 . 1 1 34 34 ALA C C 13 180.971 0.000 . . . . . . B 1532 ALA C . 30585 1 323 . 1 1 34 34 ALA CA C 13 55.352 0.000 . . . . . . B 1532 ALA CA . 30585 1 324 . 1 1 34 34 ALA CB C 13 18.507 0.000 . . . . . . B 1532 ALA CB . 30585 1 325 . 1 1 34 34 ALA N N 15 128.682 0.009 . . . . . . B 1532 ALA N . 30585 1 326 . 1 1 35 35 GLY H H 1 9.393 0.006 . . . . . . B 1533 GLY H . 30585 1 327 . 1 1 35 35 GLY HA2 H 1 3.320 0.003 . . . . . . B 1533 GLY HA2 . 30585 1 328 . 1 1 35 35 GLY HA3 H 1 3.889 0.001 . . . . . . B 1533 GLY HA3 . 30585 1 329 . 1 1 35 35 GLY C C 13 177.511 0.000 . . . . . . B 1533 GLY C . 30585 1 330 . 1 1 35 35 GLY CA C 13 46.711 0.026 . . . . . . B 1533 GLY CA . 30585 1 331 . 1 1 35 35 GLY N N 15 105.144 0.018 . . . . . . B 1533 GLY N . 30585 1 332 . 1 1 36 36 CYS H H 1 7.025 0.005 . . . . . . B 1534 CYS H . 30585 1 333 . 1 1 36 36 CYS HA H 1 4.221 0.002 . . . . . . B 1534 CYS HA . 30585 1 334 . 1 1 36 36 CYS HB2 H 1 3.183 0.004 . . . . . . B 1534 CYS HB2 . 30585 1 335 . 1 1 36 36 CYS HB3 H 1 3.089 0.004 . . . . . . B 1534 CYS HB3 . 30585 1 336 . 1 1 36 36 CYS C C 13 175.560 0.000 . . . . . . B 1534 CYS C . 30585 1 337 . 1 1 36 36 CYS CA C 13 63.831 0.000 . . . . . . B 1534 CYS CA . 30585 1 338 . 1 1 36 36 CYS CB C 13 28.790 0.013 . . . . . . B 1534 CYS CB . 30585 1 339 . 1 1 36 36 CYS N N 15 120.397 0.010 . . . . . . B 1534 CYS N . 30585 1 340 . 1 1 37 37 GLU H H 1 7.367 0.006 . . . . . . B 1535 GLU H . 30585 1 341 . 1 1 37 37 GLU HA H 1 4.495 0.002 . . . . . . B 1535 GLU HA . 30585 1 342 . 1 1 37 37 GLU HB2 H 1 1.387 0.003 . . . . . . B 1535 GLU HB2 . 30585 1 343 . 1 1 37 37 GLU HB3 H 1 2.743 0.004 . . . . . . B 1535 GLU HB3 . 30585 1 344 . 1 1 37 37 GLU HG2 H 1 1.996 0.005 . . . . . . B 1535 GLU HG2 . 30585 1 345 . 1 1 37 37 GLU HG3 H 1 2.457 0.003 . . . . . . B 1535 GLU HG3 . 30585 1 346 . 1 1 37 37 GLU C C 13 174.385 0.000 . . . . . . B 1535 GLU C . 30585 1 347 . 1 1 37 37 GLU CB C 13 29.648 0.011 . . . . . . B 1535 GLU CB . 30585 1 348 . 1 1 37 37 GLU CG C 13 35.715 0.009 . . . . . . B 1535 GLU CG . 30585 1 349 . 1 1 37 37 GLU N N 15 120.992 0.045 . . . . . . B 1535 GLU N . 30585 1 350 . 1 1 38 38 SER H H 1 7.385 0.007 . . . . . . B 1536 SER H . 30585 1 351 . 1 1 38 38 SER HA H 1 3.499 0.004 . . . . . . B 1536 SER HA . 30585 1 352 . 1 1 38 38 SER HB2 H 1 3.999 0.008 . . . . . . B 1536 SER HB2 . 30585 1 353 . 1 1 38 38 SER C C 13 172.067 0.000 . . . . . . B 1536 SER C . 30585 1 354 . 1 1 38 38 SER CA C 13 58.918 0.000 . . . . . . B 1536 SER CA . 30585 1 355 . 1 1 38 38 SER CB C 13 60.781 0.000 . . . . . . B 1536 SER CB . 30585 1 356 . 1 1 38 38 SER N N 15 108.464 0.051 . . . . . . B 1536 SER N . 30585 1 357 . 1 1 39 39 LEU H H 1 7.304 0.008 . . . . . . B 1537 LEU H . 30585 1 358 . 1 1 39 39 LEU HA H 1 4.309 0.004 . . . . . . B 1537 LEU HA . 30585 1 359 . 1 1 39 39 LEU HB2 H 1 1.441 0.001 . . . . . . B 1537 LEU HB2 . 30585 1 360 . 1 1 39 39 LEU HB3 H 1 0.725 0.017 . . . . . . B 1537 LEU HB3 . 30585 1 361 . 1 1 39 39 LEU HG H 1 1.392 0.009 . . . . . . B 1537 LEU HG . 30585 1 362 . 1 1 39 39 LEU HD11 H 1 0.442 0.003 . . . . . . B 1537 LEU HD11 . 30585 1 363 . 1 1 39 39 LEU HD12 H 1 0.442 0.003 . . . . . . B 1537 LEU HD12 . 30585 1 364 . 1 1 39 39 LEU HD13 H 1 0.442 0.003 . . . . . . B 1537 LEU HD13 . 30585 1 365 . 1 1 39 39 LEU HD21 H 1 0.687 0.002 . . . . . . B 1537 LEU HD21 . 30585 1 366 . 1 1 39 39 LEU HD22 H 1 0.687 0.002 . . . . . . B 1537 LEU HD22 . 30585 1 367 . 1 1 39 39 LEU HD23 H 1 0.687 0.002 . . . . . . B 1537 LEU HD23 . 30585 1 368 . 1 1 39 39 LEU C C 13 175.934 0.000 . . . . . . B 1537 LEU C . 30585 1 369 . 1 1 39 39 LEU CA C 13 53.212 0.000 . . . . . . B 1537 LEU CA . 30585 1 370 . 1 1 39 39 LEU CB C 13 43.771 0.001 . . . . . . B 1537 LEU CB . 30585 1 371 . 1 1 39 39 LEU CG C 13 25.531 0.000 . . . . . . B 1537 LEU CG . 30585 1 372 . 1 1 39 39 LEU CD1 C 13 27.120 0.000 . . . . . . B 1537 LEU CD1 . 30585 1 373 . 1 1 39 39 LEU CD2 C 13 23.710 0.000 . . . . . . B 1537 LEU CD2 . 30585 1 374 . 1 1 39 39 LEU N N 15 120.411 0.018 . . . . . . B 1537 LEU N . 30585 1 375 . 1 1 40 40 PHE H H 1 8.699 0.006 . . . . . . B 1538 PHE H . 30585 1 376 . 1 1 40 40 PHE HA H 1 4.313 0.005 . . . . . . B 1538 PHE HA . 30585 1 377 . 1 1 40 40 PHE HB2 H 1 3.421 0.006 . . . . . . B 1538 PHE HB2 . 30585 1 378 . 1 1 40 40 PHE HB3 H 1 2.780 0.002 . . . . . . B 1538 PHE HB3 . 30585 1 379 . 1 1 40 40 PHE HD1 H 1 7.254 0.003 . . . . . . B 1538 PHE HD1 . 30585 1 380 . 1 1 40 40 PHE HD2 H 1 7.254 0.003 . . . . . . B 1538 PHE HD2 . 30585 1 381 . 1 1 40 40 PHE HE1 H 1 7.337 0.006 . . . . . . B 1538 PHE HE1 . 30585 1 382 . 1 1 40 40 PHE HE2 H 1 7.337 0.006 . . . . . . B 1538 PHE HE2 . 30585 1 383 . 1 1 40 40 PHE C C 13 175.784 0.000 . . . . . . B 1538 PHE C . 30585 1 384 . 1 1 40 40 PHE CB C 13 41.318 0.036 . . . . . . B 1538 PHE CB . 30585 1 385 . 1 1 40 40 PHE CD2 C 13 131.653 0.031 . . . . . . B 1538 PHE CD2 . 30585 1 386 . 1 1 40 40 PHE CE2 C 13 131.566 0.035 . . . . . . B 1538 PHE CE2 . 30585 1 387 . 1 1 40 40 PHE N N 15 118.127 0.010 . . . . . . B 1538 PHE N . 30585 1 388 . 1 1 41 41 THR H H 1 7.567 0.010 . . . . . . B 1539 THR H . 30585 1 389 . 1 1 41 41 THR HA H 1 4.768 0.000 . . . . . . B 1539 THR HA . 30585 1 390 . 1 1 41 41 THR HB H 1 4.584 0.003 . . . . . . B 1539 THR HB . 30585 1 391 . 1 1 41 41 THR HG21 H 1 1.248 0.002 . . . . . . B 1539 THR HG21 . 30585 1 392 . 1 1 41 41 THR HG22 H 1 1.248 0.002 . . . . . . B 1539 THR HG22 . 30585 1 393 . 1 1 41 41 THR HG23 H 1 1.248 0.002 . . . . . . B 1539 THR HG23 . 30585 1 394 . 1 1 41 41 THR C C 13 174.488 0.000 . . . . . . B 1539 THR C . 30585 1 395 . 1 1 41 41 THR CB C 13 72.632 0.000 . . . . . . B 1539 THR CB . 30585 1 396 . 1 1 41 41 THR CG2 C 13 21.586 0.000 . . . . . . B 1539 THR CG2 . 30585 1 397 . 1 1 41 41 THR N N 15 107.946 0.055 . . . . . . B 1539 THR N . 30585 1 398 . 1 1 42 42 GLU H H 1 9.258 0.007 . . . . . . B 1540 GLU H . 30585 1 399 . 1 1 42 42 GLU HA H 1 3.778 0.003 . . . . . . B 1540 GLU HA . 30585 1 400 . 1 1 42 42 GLU HB2 H 1 2.032 0.004 . . . . . . B 1540 GLU HB2 . 30585 1 401 . 1 1 42 42 GLU HG2 H 1 2.316 0.002 . . . . . . B 1540 GLU HG2 . 30585 1 402 . 1 1 42 42 GLU C C 13 178.056 0.000 . . . . . . B 1540 GLU C . 30585 1 403 . 1 1 42 42 GLU CA C 13 60.454 0.123 . . . . . . B 1540 GLU CA . 30585 1 404 . 1 1 42 42 GLU CG C 13 37.219 0.037 . . . . . . B 1540 GLU CG . 30585 1 405 . 1 1 42 42 GLU N N 15 122.398 0.015 . . . . . . B 1540 GLU N . 30585 1 406 . 1 1 43 43 ASP H H 1 8.353 0.007 . . . . . . B 1541 ASP H . 30585 1 407 . 1 1 43 43 ASP HA H 1 4.369 0.002 . . . . . . B 1541 ASP HA . 30585 1 408 . 1 1 43 43 ASP HB2 H 1 2.531 0.002 . . . . . . B 1541 ASP HB2 . 30585 1 409 . 1 1 43 43 ASP HB3 H 1 2.632 0.003 . . . . . . B 1541 ASP HB3 . 30585 1 410 . 1 1 43 43 ASP C C 13 178.236 0.000 . . . . . . B 1541 ASP C . 30585 1 411 . 1 1 43 43 ASP CA C 13 57.091 0.000 . . . . . . B 1541 ASP CA . 30585 1 412 . 1 1 43 43 ASP CB C 13 40.650 0.030 . . . . . . B 1541 ASP CB . 30585 1 413 . 1 1 43 43 ASP N N 15 117.908 0.017 . . . . . . B 1541 ASP N . 30585 1 414 . 1 1 44 44 ASP H H 1 7.873 0.005 . . . . . . B 1542 ASP H . 30585 1 415 . 1 1 44 44 ASP HA H 1 4.366 0.004 . . . . . . B 1542 ASP HA . 30585 1 416 . 1 1 44 44 ASP HB2 H 1 2.637 0.003 . . . . . . B 1542 ASP HB2 . 30585 1 417 . 1 1 44 44 ASP HB3 H 1 2.721 0.006 . . . . . . B 1542 ASP HB3 . 30585 1 418 . 1 1 44 44 ASP C C 13 179.020 0.000 . . . . . . B 1542 ASP C . 30585 1 419 . 1 1 44 44 ASP CA C 13 57.005 0.000 . . . . . . B 1542 ASP CA . 30585 1 420 . 1 1 44 44 ASP CB C 13 40.822 0.000 . . . . . . B 1542 ASP CB . 30585 1 421 . 1 1 44 44 ASP N N 15 119.681 0.038 . . . . . . B 1542 ASP N . 30585 1 422 . 1 1 45 45 VAL H H 1 7.880 0.003 . . . . . . B 1543 VAL H . 30585 1 423 . 1 1 45 45 VAL HA H 1 3.408 0.003 . . . . . . B 1543 VAL HA . 30585 1 424 . 1 1 45 45 VAL HB H 1 2.062 0.003 . . . . . . B 1543 VAL HB . 30585 1 425 . 1 1 45 45 VAL HG11 H 1 0.780 0.007 . . . . . . B 1543 VAL HG11 . 30585 1 426 . 1 1 45 45 VAL HG12 H 1 0.780 0.007 . . . . . . B 1543 VAL HG12 . 30585 1 427 . 1 1 45 45 VAL HG13 H 1 0.780 0.007 . . . . . . B 1543 VAL HG13 . 30585 1 428 . 1 1 45 45 VAL HG21 H 1 0.820 0.005 . . . . . . B 1543 VAL HG21 . 30585 1 429 . 1 1 45 45 VAL HG22 H 1 0.820 0.005 . . . . . . B 1543 VAL HG22 . 30585 1 430 . 1 1 45 45 VAL HG23 H 1 0.820 0.005 . . . . . . B 1543 VAL HG23 . 30585 1 431 . 1 1 45 45 VAL C C 13 176.458 0.000 . . . . . . B 1543 VAL C . 30585 1 432 . 1 1 45 45 VAL CA C 13 66.720 0.000 . . . . . . B 1543 VAL CA . 30585 1 433 . 1 1 45 45 VAL CB C 13 31.946 0.134 . . . . . . B 1543 VAL CB . 30585 1 434 . 1 1 45 45 VAL CG1 C 13 25.485 0.036 . . . . . . B 1543 VAL CG1 . 30585 1 435 . 1 1 45 45 VAL CG2 C 13 21.727 0.074 . . . . . . B 1543 VAL CG2 . 30585 1 436 . 1 1 45 45 VAL N N 15 120.964 0.016 . . . . . . B 1543 VAL N . 30585 1 437 . 1 1 46 46 GLU H H 1 8.396 0.010 . . . . . . B 1544 GLU H . 30585 1 438 . 1 1 46 46 GLU HA H 1 3.801 0.007 . . . . . . B 1544 GLU HA . 30585 1 439 . 1 1 46 46 GLU HB2 H 1 2.056 0.005 . . . . . . B 1544 GLU HB2 . 30585 1 440 . 1 1 46 46 GLU HG2 H 1 2.379 0.002 . . . . . . B 1544 GLU HG2 . 30585 1 441 . 1 1 46 46 GLU HG3 H 1 2.192 0.007 . . . . . . B 1544 GLU HG3 . 30585 1 442 . 1 1 46 46 GLU C C 13 178.868 0.000 . . . . . . B 1544 GLU C . 30585 1 443 . 1 1 46 46 GLU CB C 13 29.44 0.009 . . . . . . B 1544 GLU CB . 30585 1 444 . 1 1 46 46 GLU CG C 13 36.538 0.087 . . . . . . B 1544 GLU CG . 30585 1 445 . 1 1 46 46 GLU N N 15 119.601 0.018 . . . . . . B 1544 GLU N . 30585 1 446 . 1 1 47 47 GLN H H 1 7.969 0.006 . . . . . . B 1545 GLN H . 30585 1 447 . 1 1 47 47 GLN HA H 1 4.088 0.004 . . . . . . B 1545 GLN HA . 30585 1 448 . 1 1 47 47 GLN HB2 H 1 2.089 0.013 . . . . . . B 1545 GLN HB2 . 30585 1 449 . 1 1 47 47 GLN HB3 H 1 2.120 0.004 . . . . . . B 1545 GLN HB3 . 30585 1 450 . 1 1 47 47 GLN HG2 H 1 2.353 0.002 . . . . . . B 1545 GLN HG2 . 30585 1 451 . 1 1 47 47 GLN HG3 H 1 2.475 0.001 . . . . . . B 1545 GLN HG3 . 30585 1 452 . 1 1 47 47 GLN HE21 H 1 6.766 0.003 . . . . . . B 1545 GLN HE21 . 30585 1 453 . 1 1 47 47 GLN HE22 H 1 7.671 0.003 . . . . . . B 1545 GLN HE22 . 30585 1 454 . 1 1 47 47 GLN C C 13 177.938 0.000 . . . . . . B 1545 GLN C . 30585 1 455 . 1 1 47 47 GLN CA C 13 58.872 0.000 . . . . . . B 1545 GLN CA . 30585 1 456 . 1 1 47 47 GLN CB C 13 28.591 0.000 . . . . . . B 1545 GLN CB . 30585 1 457 . 1 1 47 47 GLN CG C 13 33.837 0.011 . . . . . . B 1545 GLN CG . 30585 1 458 . 1 1 47 47 GLN N N 15 117.557 0.020 . . . . . . B 1545 GLN N . 30585 1 459 . 1 1 47 47 GLN NE2 N 15 112.393 0.025 . . . . . . B 1545 GLN NE2 . 30585 1 460 . 1 1 48 48 ALA H H 1 7.882 0.004 . . . . . . B 1546 ALA H . 30585 1 461 . 1 1 48 48 ALA HA H 1 4.131 0.005 . . . . . . B 1546 ALA HA . 30585 1 462 . 1 1 48 48 ALA HB1 H 1 1.382 0.004 . . . . . . B 1546 ALA HB1 . 30585 1 463 . 1 1 48 48 ALA HB2 H 1 1.382 0.004 . . . . . . B 1546 ALA HB2 . 30585 1 464 . 1 1 48 48 ALA HB3 H 1 1.382 0.004 . . . . . . B 1546 ALA HB3 . 30585 1 465 . 1 1 48 48 ALA C C 13 180.129 0.000 . . . . . . B 1546 ALA C . 30585 1 466 . 1 1 48 48 ALA CA C 13 54.771 0.000 . . . . . . B 1546 ALA CA . 30585 1 467 . 1 1 48 48 ALA CB C 13 18.855 0.031 . . . . . . B 1546 ALA CB . 30585 1 468 . 1 1 48 48 ALA N N 15 121.806 0.015 . . . . . . B 1546 ALA N . 30585 1 469 . 1 1 49 49 ALA H H 1 8.547 0.004 . . . . . . B 1547 ALA H . 30585 1 470 . 1 1 49 49 ALA HA H 1 4.163 0.003 . . . . . . B 1547 ALA HA . 30585 1 471 . 1 1 49 49 ALA HB1 H 1 1.437 0.002 . . . . . . B 1547 ALA HB1 . 30585 1 472 . 1 1 49 49 ALA HB2 H 1 1.437 0.002 . . . . . . B 1547 ALA HB2 . 30585 1 473 . 1 1 49 49 ALA HB3 H 1 1.437 0.002 . . . . . . B 1547 ALA HB3 . 30585 1 474 . 1 1 49 49 ALA C C 13 180.792 0.000 . . . . . . B 1547 ALA C . 30585 1 475 . 1 1 49 49 ALA CA C 13 54.259 0.000 . . . . . . B 1547 ALA CA . 30585 1 476 . 1 1 49 49 ALA CB C 13 18.210 0.022 . . . . . . B 1547 ALA CB . 30585 1 477 . 1 1 49 49 ALA N N 15 119.406 0.023 . . . . . . B 1547 ALA N . 30585 1 478 . 1 1 50 50 ASP H H 1 8.195 0.004 . . . . . . B 1548 ASP H . 30585 1 479 . 1 1 50 50 ASP HA H 1 4.389 0.003 . . . . . . B 1548 ASP HA . 30585 1 480 . 1 1 50 50 ASP HB2 H 1 2.855 0.004 . . . . . . B 1548 ASP HB2 . 30585 1 481 . 1 1 50 50 ASP HB3 H 1 2.687 0.002 . . . . . . B 1548 ASP HB3 . 30585 1 482 . 1 1 50 50 ASP C C 13 178.155 0.000 . . . . . . B 1548 ASP C . 30585 1 483 . 1 1 50 50 ASP CA C 13 56.819 0.000 . . . . . . B 1548 ASP CA . 30585 1 484 . 1 1 50 50 ASP CB C 13 41.384 0.002 . . . . . . B 1548 ASP CB . 30585 1 485 . 1 1 50 50 ASP N N 15 119.076 0.013 . . . . . . B 1548 ASP N . 30585 1 486 . 1 1 51 51 GLU H H 1 7.994 0.004 . . . . . . B 1549 GLU H . 30585 1 487 . 1 1 51 51 GLU HA H 1 4.134 0.003 . . . . . . B 1549 GLU HA . 30585 1 488 . 1 1 51 51 GLU HB2 H 1 2.078 0.002 . . . . . . B 1549 GLU HB2 . 30585 1 489 . 1 1 51 51 GLU HG2 H 1 2.364 0.004 . . . . . . B 1549 GLU HG2 . 30585 1 490 . 1 1 51 51 GLU HG3 H 1 2.474 0.002 . . . . . . B 1549 GLU HG3 . 30585 1 491 . 1 1 51 51 GLU C C 13 176.911 0.000 . . . . . . B 1549 GLU C . 30585 1 492 . 1 1 51 51 GLU CA C 13 57.966 0.000 . . . . . . B 1549 GLU CA . 30585 1 493 . 1 1 51 51 GLU CB C 13 30.094 0.000 . . . . . . B 1549 GLU CB . 30585 1 494 . 1 1 51 51 GLU CG C 13 36.545 0.001 . . . . . . B 1549 GLU CG . 30585 1 495 . 1 1 51 51 GLU N N 15 117.542 0.018 . . . . . . B 1549 GLU N . 30585 1 496 . 1 1 52 52 GLY H H 1 7.549 0.006 . . . . . . B 1550 GLY H . 30585 1 497 . 1 1 52 52 GLY HA2 H 1 3.446 0.004 . . . . . . B 1550 GLY HA2 . 30585 1 498 . 1 1 52 52 GLY HA3 H 1 4.333 0.003 . . . . . . B 1550 GLY HA3 . 30585 1 499 . 1 1 52 52 GLY CA C 13 45.201 0.021 . . . . . . B 1550 GLY CA . 30585 1 500 . 1 1 52 52 GLY N N 15 109.011 0.010 . . . . . . B 1550 GLY N . 30585 1 501 . 1 1 53 53 PHE H H 1 8.967 0.006 . . . . . . B 1551 PHE H . 30585 1 502 . 1 1 53 53 PHE HA H 1 4.579 0.006 . . . . . . B 1551 PHE HA . 30585 1 503 . 1 1 53 53 PHE HB2 H 1 2.692 0.003 . . . . . . B 1551 PHE HB2 . 30585 1 504 . 1 1 53 53 PHE HB3 H 1 2.885 0.004 . . . . . . B 1551 PHE HB3 . 30585 1 505 . 1 1 53 53 PHE HD1 H 1 7.081 0.003 . . . . . . B 1551 PHE HD1 . 30585 1 506 . 1 1 53 53 PHE HD2 H 1 7.081 0.003 . . . . . . B 1551 PHE HD2 . 30585 1 507 . 1 1 53 53 PHE HE1 H 1 7.075 0.011 . . . . . . B 1551 PHE HE1 . 30585 1 508 . 1 1 53 53 PHE HE2 H 1 7.075 0.011 . . . . . . B 1551 PHE HE2 . 30585 1 509 . 1 1 53 53 PHE HZ H 1 7.190 0.004 . . . . . . B 1551 PHE HZ . 30585 1 510 . 1 1 53 53 PHE C C 13 171.936 0.000 . . . . . . B 1551 PHE C . 30585 1 511 . 1 1 53 53 PHE CA C 13 56.348 0.000 . . . . . . B 1551 PHE CA . 30585 1 512 . 1 1 53 53 PHE CB C 13 40.451 0.045 . . . . . . B 1551 PHE CB . 30585 1 513 . 1 1 53 53 PHE CD2 C 13 131.951 0.056 . . . . . . B 1551 PHE CD2 . 30585 1 514 . 1 1 53 53 PHE CE2 C 13 130.890 0.036 . . . . . . B 1551 PHE CE2 . 30585 1 515 . 1 1 53 53 PHE CZ C 13 129.814 0.040 . . . . . . B 1551 PHE CZ . 30585 1 516 . 1 1 53 53 PHE N N 15 129.561 0.027 . . . . . . B 1551 PHE N . 30585 1 517 . 1 1 54 54 ASP H H 1 7.296 0.008 . . . . . . B 1552 ASP H . 30585 1 518 . 1 1 54 54 ASP HA H 1 5.585 0.002 . . . . . . B 1552 ASP HA . 30585 1 519 . 1 1 54 54 ASP HB2 H 1 2.109 0.003 . . . . . . B 1552 ASP HB2 . 30585 1 520 . 1 1 54 54 ASP HB3 H 1 2.008 0.005 . . . . . . B 1552 ASP HB3 . 30585 1 521 . 1 1 54 54 ASP C C 13 174.604 0.000 . . . . . . B 1552 ASP C . 30585 1 522 . 1 1 54 54 ASP CA C 13 51.725 0.000 . . . . . . B 1552 ASP CA . 30585 1 523 . 1 1 54 54 ASP CB C 13 44.082 0.002 . . . . . . B 1552 ASP CB . 30585 1 524 . 1 1 54 54 ASP N N 15 126.375 0.048 . . . . . . B 1552 ASP N . 30585 1 525 . 1 1 55 55 CYS H H 1 9.631 0.004 . . . . . . B 1553 CYS H . 30585 1 526 . 1 1 55 55 CYS HA H 1 4.283 0.009 . . . . . . B 1553 CYS HA . 30585 1 527 . 1 1 55 55 CYS HB2 H 1 3.596 0.003 . . . . . . B 1553 CYS HB2 . 30585 1 528 . 1 1 55 55 CYS HB3 H 1 2.612 0.003 . . . . . . B 1553 CYS HB3 . 30585 1 529 . 1 1 55 55 CYS CA C 13 57.918 0.000 . . . . . . B 1553 CYS CA . 30585 1 530 . 1 1 55 55 CYS CB C 13 32.713 0.000 . . . . . . B 1553 CYS CB . 30585 1 531 . 1 1 55 55 CYS N N 15 127.323 0.022 . . . . . . B 1553 CYS N . 30585 1 532 . 1 1 56 56 VAL H H 1 9.915 0.007 . . . . . . B 1554 VAL H . 30585 1 533 . 1 1 56 56 VAL HA H 1 3.731 0.002 . . . . . . B 1554 VAL HA . 30585 1 534 . 1 1 56 56 VAL HB H 1 2.286 0.006 . . . . . . B 1554 VAL HB . 30585 1 535 . 1 1 56 56 VAL HG11 H 1 1.075 0.003 . . . . . . B 1554 VAL HG11 . 30585 1 536 . 1 1 56 56 VAL HG12 H 1 1.075 0.003 . . . . . . B 1554 VAL HG12 . 30585 1 537 . 1 1 56 56 VAL HG13 H 1 1.075 0.003 . . . . . . B 1554 VAL HG13 . 30585 1 538 . 1 1 56 56 VAL HG21 H 1 1.000 0.003 . . . . . . B 1554 VAL HG21 . 30585 1 539 . 1 1 56 56 VAL HG22 H 1 1.000 0.003 . . . . . . B 1554 VAL HG22 . 30585 1 540 . 1 1 56 56 VAL HG23 H 1 1.000 0.003 . . . . . . B 1554 VAL HG23 . 30585 1 541 . 1 1 56 56 VAL C C 13 178.060 0.000 . . . . . . B 1554 VAL C . 30585 1 542 . 1 1 56 56 VAL CA C 13 65.928 0.000 . . . . . . B 1554 VAL CA . 30585 1 543 . 1 1 56 56 VAL CB C 13 31.640 0.000 . . . . . . B 1554 VAL CB . 30585 1 544 . 1 1 56 56 VAL CG1 C 13 22.107 0.000 . . . . . . B 1554 VAL CG1 . 30585 1 545 . 1 1 56 56 VAL CG2 C 13 20.838 0.000 . . . . . . B 1554 VAL CG2 . 30585 1 546 . 1 1 56 56 VAL N N 15 120.944 0.000 . . . . . . B 1554 VAL N . 30585 1 547 . 1 1 57 57 SER H H 1 8.270 0.005 . . . . . . B 1555 SER H . 30585 1 548 . 1 1 57 57 SER HA H 1 4.320 0.005 . . . . . . B 1555 SER HA . 30585 1 549 . 1 1 57 57 SER HB2 H 1 3.955 0.003 . . . . . . B 1555 SER HB2 . 30585 1 550 . 1 1 57 57 SER C C 13 175.694 0.000 . . . . . . B 1555 SER C . 30585 1 551 . 1 1 57 57 SER CA C 13 61.095 0.000 . . . . . . B 1555 SER CA . 30585 1 552 . 1 1 57 57 SER CB C 13 63.259 0.000 . . . . . . B 1555 SER CB . 30585 1 553 . 1 1 57 57 SER N N 15 117.338 0.018 . . . . . . B 1555 SER N . 30585 1 554 . 1 1 58 58 CYS H H 1 8.053 0.006 . . . . . . B 1556 CYS H . 30585 1 555 . 1 1 58 58 CYS HA H 1 4.154 0.003 . . . . . . B 1556 CYS HA . 30585 1 556 . 1 1 58 58 CYS HB2 H 1 2.752 0.004 . . . . . . B 1556 CYS HB2 . 30585 1 557 . 1 1 58 58 CYS HB3 H 1 2.699 0.002 . . . . . . B 1556 CYS HB3 . 30585 1 558 . 1 1 58 58 CYS C C 13 175.988 0.000 . . . . . . B 1556 CYS C . 30585 1 559 . 1 1 58 58 CYS CA C 13 62.394 0.000 . . . . . . B 1556 CYS CA . 30585 1 560 . 1 1 58 58 CYS CB C 13 29.828 0.002 . . . . . . B 1556 CYS CB . 30585 1 561 . 1 1 58 58 CYS N N 15 122.601 0.018 . . . . . . B 1556 CYS N . 30585 1 562 . 1 1 59 59 GLN H H 1 7.787 0.006 . . . . . . B 1557 GLN H . 30585 1 563 . 1 1 59 59 GLN HA H 1 3.894 0.003 . . . . . . B 1557 GLN HA . 30585 1 564 . 1 1 59 59 GLN HB2 H 1 2.006 0.004 . . . . . . B 1557 GLN HB2 . 30585 1 565 . 1 1 59 59 GLN HB3 H 1 1.901 0.003 . . . . . . B 1557 GLN HB3 . 30585 1 566 . 1 1 59 59 GLN HG2 H 1 2.358 0.004 . . . . . . B 1557 GLN HG2 . 30585 1 567 . 1 1 59 59 GLN HE21 H 1 7.155 0.006 . . . . . . B 1557 GLN HE21 . 30585 1 568 . 1 1 59 59 GLN HE22 H 1 6.780 0.002 . . . . . . B 1557 GLN HE22 . 30585 1 569 . 1 1 59 59 GLN CA C 13 58.330 0.000 . . . . . . B 1557 GLN CA . 30585 1 570 . 1 1 59 59 GLN CB C 13 27.303 0.003 . . . . . . B 1557 GLN CB . 30585 1 571 . 1 1 59 59 GLN CG C 13 34.139 0.000 . . . . . . B 1557 GLN CG . 30585 1 572 . 1 1 59 59 GLN N N 15 119.841 0.012 . . . . . . B 1557 GLN N . 30585 1 573 . 1 1 59 59 GLN NE2 N 15 113.080 0.019 . . . . . . B 1557 GLN NE2 . 30585 1 574 . 1 1 60 60 PRO HA H 1 4.224 0.002 . . . . . . B 1558 PRO HA . 30585 1 575 . 1 1 60 60 PRO HB2 H 1 1.051 0.004 . . . . . . B 1558 PRO HB2 . 30585 1 576 . 1 1 60 60 PRO HB3 H 1 2.064 0.002 . . . . . . B 1558 PRO HB3 . 30585 1 577 . 1 1 60 60 PRO HG2 H 1 1.774 0.003 . . . . . . B 1558 PRO HG2 . 30585 1 578 . 1 1 60 60 PRO HG3 H 1 1.729 0.006 . . . . . . B 1558 PRO HG3 . 30585 1 579 . 1 1 60 60 PRO HD2 H 1 3.560 0.003 . . . . . . B 1558 PRO HD2 . 30585 1 580 . 1 1 60 60 PRO HD3 H 1 3.265 0.003 . . . . . . B 1558 PRO HD3 . 30585 1 581 . 1 1 60 60 PRO C C 13 176.683 0.000 . . . . . . B 1558 PRO C . 30585 1 582 . 1 1 60 60 PRO CA C 13 64.647 0.000 . . . . . . B 1558 PRO CA . 30585 1 583 . 1 1 60 60 PRO CB C 13 31.209 0.005 . . . . . . B 1558 PRO CB . 30585 1 584 . 1 1 60 60 PRO CG C 13 27.618 0.015 . . . . . . B 1558 PRO CG . 30585 1 585 . 1 1 60 60 PRO CD C 13 50.650 0.005 . . . . . . B 1558 PRO CD . 30585 1 586 . 1 1 61 61 TYR H H 1 7.794 0.004 . . . . . . B 1559 TYR H . 30585 1 587 . 1 1 61 61 TYR HA H 1 4.474 0.006 . . . . . . B 1559 TYR HA . 30585 1 588 . 1 1 61 61 TYR HB2 H 1 3.139 0.002 . . . . . . B 1559 TYR HB2 . 30585 1 589 . 1 1 61 61 TYR HB3 H 1 2.631 0.005 . . . . . . B 1559 TYR HB3 . 30585 1 590 . 1 1 61 61 TYR HD1 H 1 7.058 0.003 . . . . . . B 1559 TYR HD1 . 30585 1 591 . 1 1 61 61 TYR HD2 H 1 7.058 0.003 . . . . . . B 1559 TYR HD2 . 30585 1 592 . 1 1 61 61 TYR HE1 H 1 6.841 0.002 . . . . . . B 1559 TYR HE1 . 30585 1 593 . 1 1 61 61 TYR HE2 H 1 6.841 0.002 . . . . . . B 1559 TYR HE2 . 30585 1 594 . 1 1 61 61 TYR CA C 13 57.284 0.000 . . . . . . B 1559 TYR CA . 30585 1 595 . 1 1 61 61 TYR CB C 13 38.667 0.070 . . . . . . B 1559 TYR CB . 30585 1 596 . 1 1 61 61 TYR CD1 C 13 133.079 0.053 . . . . . . B 1559 TYR CD1 . 30585 1 597 . 1 1 61 61 TYR CE1 C 13 118.352 0.031 . . . . . . B 1559 TYR CE1 . 30585 1 598 . 1 1 61 61 TYR N N 15 115.923 0.017 . . . . . . B 1559 TYR N . 30585 1 599 . 1 1 62 62 VAL H H 1 7.413 0.003 . . . . . . B 1560 VAL H . 30585 1 600 . 1 1 62 62 VAL HA H 1 3.942 0.009 . . . . . . B 1560 VAL HA . 30585 1 601 . 1 1 62 62 VAL HB H 1 1.898 0.001 . . . . . . B 1560 VAL HB . 30585 1 602 . 1 1 62 62 VAL HG11 H 1 0.674 0.004 . . . . . . B 1560 VAL HG11 . 30585 1 603 . 1 1 62 62 VAL HG12 H 1 0.674 0.004 . . . . . . B 1560 VAL HG12 . 30585 1 604 . 1 1 62 62 VAL HG13 H 1 0.674 0.004 . . . . . . B 1560 VAL HG13 . 30585 1 605 . 1 1 62 62 VAL HG21 H 1 0.681 0.007 . . . . . . B 1560 VAL HG21 . 30585 1 606 . 1 1 62 62 VAL HG22 H 1 0.681 0.007 . . . . . . B 1560 VAL HG22 . 30585 1 607 . 1 1 62 62 VAL HG23 H 1 0.681 0.007 . . . . . . B 1560 VAL HG23 . 30585 1 608 . 1 1 62 62 VAL CA C 13 62.189 0.000 . . . . . . B 1560 VAL CA . 30585 1 609 . 1 1 62 62 VAL CB C 13 32.892 0.000 . . . . . . B 1560 VAL CB . 30585 1 610 . 1 1 62 62 VAL CG1 C 13 20.013 0.000 . . . . . . B 1560 VAL CG1 . 30585 1 611 . 1 1 62 62 VAL CG2 C 13 20.873 0.000 . . . . . . B 1560 VAL CG2 . 30585 1 612 . 1 1 62 62 VAL N N 15 120.177 0.010 . . . . . . B 1560 VAL N . 30585 1 613 . 1 1 63 63 VAL HA H 1 4.006 0.001 . . . . . . B 1561 VAL HA . 30585 1 614 . 1 1 63 63 VAL HB H 1 1.996 0.005 . . . . . . B 1561 VAL HB . 30585 1 615 . 1 1 63 63 VAL HG11 H 1 0.912 0.006 . . . . . . B 1561 VAL HG11 . 30585 1 616 . 1 1 63 63 VAL HG12 H 1 0.912 0.006 . . . . . . B 1561 VAL HG12 . 30585 1 617 . 1 1 63 63 VAL HG13 H 1 0.912 0.006 . . . . . . B 1561 VAL HG13 . 30585 1 618 . 1 1 63 63 VAL CA C 13 62.514 0.000 . . . . . . B 1561 VAL CA . 30585 1 619 . 1 1 63 63 VAL CB C 13 32.766 0.000 . . . . . . B 1561 VAL CB . 30585 1 620 . 1 1 63 63 VAL CG1 C 13 20.772 0.000 . . . . . . B 1561 VAL CG1 . 30585 1 621 . 1 1 63 63 VAL N N 15 125.507 0.007 . . . . . . B 1561 VAL N . 30585 1 622 . 1 1 64 64 LYS H H 1 7.966 0.002 . . . . . . B 1562 LYS H . 30585 1 623 . 1 1 64 64 LYS HA H 1 4.145 0.004 . . . . . . B 1562 LYS HA . 30585 1 624 . 1 1 64 64 LYS HB2 H 1 1.767 0.001 . . . . . . B 1562 LYS HB2 . 30585 1 625 . 1 1 64 64 LYS HB3 H 1 1.664 0.003 . . . . . . B 1562 LYS HB3 . 30585 1 626 . 1 1 64 64 LYS HG2 H 1 1.342 0.007 . . . . . . B 1562 LYS HG2 . 30585 1 627 . 1 1 64 64 LYS HD2 H 1 1.620 0.001 . . . . . . B 1562 LYS HD2 . 30585 1 628 . 1 1 64 64 LYS HE2 H 1 2.938 0.003 . . . . . . B 1562 LYS HE2 . 30585 1 629 . 1 1 64 64 LYS CA C 13 57.547 0.000 . . . . . . B 1562 LYS CA . 30585 1 630 . 1 1 64 64 LYS CB C 13 33.864 0.013 . . . . . . B 1562 LYS CB . 30585 1 631 . 1 1 64 64 LYS CG C 13 24.714 0.000 . . . . . . B 1562 LYS CG . 30585 1 632 . 1 1 64 64 LYS CD C 13 29.164 0.000 . . . . . . B 1562 LYS CD . 30585 1 633 . 1 1 64 64 LYS CE C 13 42.116 0.000 . . . . . . B 1562 LYS CE . 30585 1 634 . 1 1 64 64 LYS N N 15 131.429 0.009 . . . . . . B 1562 LYS N . 30585 1 635 . 2 2 4 4 GLY H H 1 8.293 0.003 . . . . . . A 13 GLY H . 30585 1 636 . 2 2 4 4 GLY HA3 H 1 3.928 0.005 . . . . . . A 13 GLY HA3 . 30585 1 637 . 2 2 5 5 GLY H H 1 8.548 0.000 . . . . . . A 14 GLY H . 30585 1 638 . 2 2 5 5 GLY HA3 H 1 3.943 0.007 . . . . . . A 14 GLY HA3 . 30585 1 639 . 2 2 5 5 GLY CA C 13 45.459 0.000 . . . . . . A 14 GLY CA . 30585 1 640 . 2 2 6 6 ALA H H 1 8.169 0.002 . . . . . . A 15 ALA H . 30585 1 641 . 2 2 6 6 ALA HA H 1 4.291 0.002 . . . . . . A 15 ALA HA . 30585 1 642 . 2 2 6 6 ALA HB1 H 1 1.351 0.004 . . . . . . A 15 ALA HB1 . 30585 1 643 . 2 2 6 6 ALA HB2 H 1 1.351 0.004 . . . . . . A 15 ALA HB2 . 30585 1 644 . 2 2 6 6 ALA HB3 H 1 1.351 0.004 . . . . . . A 15 ALA HB3 . 30585 1 645 . 2 2 6 6 ALA CA C 13 52.565 0.035 . . . . . . A 15 ALA CA . 30585 1 646 . 2 2 7 7 ALY HB2 H 1 1.334 0.000 . . . . . . A 16 ALY HB2 . 30585 1 647 . 2 2 7 7 ALY HCA H 1 3.889 0.002 . . . . . . A 16 ALY HCA . 30585 1 648 . 2 2 7 7 ALY HD2 H 1 1.546 0.004 . . . . . . A 16 ALY HD2 . 30585 1 649 . 2 2 7 7 ALY HD3 H 1 1.700 0.005 . . . . . . A 16 ALY HD3 . 30585 1 650 . 2 2 7 7 ALY HE2 H 1 2.859 0.002 . . . . . . A 16 ALY HE2 . 30585 1 651 . 2 2 7 7 ALY HE3 H 1 3.020 0.004 . . . . . . A 16 ALY HE3 . 30585 1 652 . 2 2 7 7 ALY HG2 H 1 1.261 0.004 . . . . . . A 16 ALY HG2 . 30585 1 653 . 2 2 7 7 ALY HG3 H 1 1.409 0.002 . . . . . . A 16 ALY HG3 . 30585 1 654 . 2 2 8 8 ARG H H 1 7.957 0.002 . . . . . . A 17 ARG H . 30585 1 655 . 2 2 8 8 ARG HA H 1 4.144 0.003 . . . . . . A 17 ARG HA . 30585 1 656 . 2 2 8 8 ARG HB2 H 1 1.670 0.006 . . . . . . A 17 ARG HB2 . 30585 1 657 . 2 2 8 8 ARG HB3 H 1 1.775 0.005 . . . . . . A 17 ARG HB3 . 30585 1 658 . 2 2 8 8 ARG HG2 H 1 1.345 0.006 . . . . . . A 17 ARG HG2 . 30585 1 659 . 2 2 8 8 ARG HG3 H 1 1.494 0.009 . . . . . . A 17 ARG HG3 . 30585 1 660 . 2 2 8 8 ARG HD2 H 1 2.936 0.007 . . . . . . A 17 ARG HD2 . 30585 1 661 . 2 2 8 8 ARG HD3 H 1 3.121 0.008 . . . . . . A 17 ARG HD3 . 30585 1 662 . 2 2 8 8 ARG HE H 1 7.916 0.002 . . . . . . A 17 ARG HE . 30585 1 663 . 2 2 8 8 ARG CA C 13 55.879 0.000 . . . . . . A 17 ARG CA . 30585 1 664 . 2 2 8 8 ARG CB C 13 31.140 0.004 . . . . . . A 17 ARG CB . 30585 1 665 . 2 2 8 8 ARG CG C 13 27.121 0.000 . . . . . . A 17 ARG CG . 30585 1 666 . 2 2 8 8 ARG CD C 13 43.399 0.061 . . . . . . A 17 ARG CD . 30585 1 667 . 2 2 9 9 HIS HA H 1 3.637 0.001 . . . . . . A 18 HIS HA . 30585 1 668 . 2 2 9 9 HIS HB2 H 1 2.919 0.001 . . . . . . A 18 HIS HB2 . 30585 1 669 . 2 2 9 9 HIS HB3 H 1 3.123 0.003 . . . . . . A 18 HIS HB3 . 30585 1 stop_ save_