data_27739 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27739 _Entry.Title ; 15N, 13C and 1H backbone resonance assignments of Human FKBP12 protein bound to FK506 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-12-20 _Entry.Accession_date 2018-12-20 _Entry.Last_release_date 2018-12-20 _Entry.Original_release_date 2018-12-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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_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 Sophie Gobeil . M.C. . . 27739 2 Benjamin Bobay . G. . . 27739 3 Leonard Spicer . D. . . 27739 4 Ronald Venters . A. . . 27739 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Duke University NMR Center' . 27739 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27739 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 301 27739 '15N chemical shifts' 99 27739 '1H chemical shifts' 202 27739 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 . . 2019-04-17 2018-12-20 update BMRB 'update entry citation' 27739 1 . . 2019-03-08 2018-12-20 original author 'original release' 27739 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27732 'apo FKBP12 protein from Aspergillus fumigatus' 27739 BMRB 27733 'FKBP12 protein from Aspergillus fumigatus bound to FK506' 27739 BMRB 27734 'FKBP12 from the pathogenic fungi Mucor circinelloides' 27739 BMRB 27737 'FKBP12 protein from the pathogenic fungi Mucor circinelloides bound to FK506' 27739 BMRB 27738 'Human FKBP12 protein' 27739 NCBI AAP36774.1 . 27739 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27739 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30707421 _Citation.Full_citation . _Citation.Title ; 15N, 13C and 1H resonance assignments of FKBP12 proteins from the pathogenic fungi Mucor circinelloides and Aspergillus fumigatus ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 13 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 207 _Citation.Page_last 212 _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 Sophie Gobeil . M.C. . . 27739 1 2 Benjamin Bobay . G. . . 27739 1 3 Leonard Spicer . D. . . 27739 1 4 Ronald Venters . A. . . 27739 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Aspergillus fumigatus' 27739 1 Calcineurin 27739 1 FK506 27739 1 FKBP12 27739 1 'Mucor circinelloides' 27739 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27739 _Assembly.ID 1 _Assembly.Name 'FKBP12 FK506 complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 12800 _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 FKBP12 1 $FKBP12 A . yes native no no . . . 27739 1 2 Tacrolimus 2 $entity_FK5 A . no native no no . . . 27739 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1fkf . . X-ray 1.7 'Structure of this protein' . 27739 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Inhibition of calcineurin' 27739 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FKBP12 _Entity.Sf_category entity _Entity.Sf_framecode FKBP12 _Entity.Entry_ID 27739 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FKBP12 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GVQVETISPGDGRTFPKRGQ TCVVHYTGMLEDGKKFDSSR DRNKPFKFMLGKQEVIRGWE EGVAQMSVGQRAKLTISPDY AYGATGHPGIIPPHATLVFD VELLKLE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes NCBI AAP36774.1 . FKBP12 . . . . . . . . . . . . . . 27739 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'cis-trans peptidyl-prolyl isomerase' 27739 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 1 GLY . 27739 1 2 2 VAL . 27739 1 3 3 GLN . 27739 1 4 4 VAL . 27739 1 5 5 GLU . 27739 1 6 6 THR . 27739 1 7 7 ILE . 27739 1 8 8 SER . 27739 1 9 9 PRO . 27739 1 10 10 GLY . 27739 1 11 11 ASP . 27739 1 12 12 GLY . 27739 1 13 13 ARG . 27739 1 14 14 THR . 27739 1 15 15 PHE . 27739 1 16 16 PRO . 27739 1 17 17 LYS . 27739 1 18 18 ARG . 27739 1 19 19 GLY . 27739 1 20 20 GLN . 27739 1 21 21 THR . 27739 1 22 22 CYS . 27739 1 23 23 VAL . 27739 1 24 24 VAL . 27739 1 25 25 HIS . 27739 1 26 26 TYR . 27739 1 27 27 THR . 27739 1 28 28 GLY . 27739 1 29 29 MET . 27739 1 30 30 LEU . 27739 1 31 31 GLU . 27739 1 32 32 ASP . 27739 1 33 33 GLY . 27739 1 34 34 LYS . 27739 1 35 35 LYS . 27739 1 36 36 PHE . 27739 1 37 37 ASP . 27739 1 38 38 SER . 27739 1 39 39 SER . 27739 1 40 40 ARG . 27739 1 41 41 ASP . 27739 1 42 42 ARG . 27739 1 43 43 ASN . 27739 1 44 44 LYS . 27739 1 45 45 PRO . 27739 1 46 46 PHE . 27739 1 47 47 LYS . 27739 1 48 48 PHE . 27739 1 49 49 MET . 27739 1 50 50 LEU . 27739 1 51 51 GLY . 27739 1 52 52 LYS . 27739 1 53 53 GLN . 27739 1 54 54 GLU . 27739 1 55 55 VAL . 27739 1 56 56 ILE . 27739 1 57 57 ARG . 27739 1 58 58 GLY . 27739 1 59 59 TRP . 27739 1 60 60 GLU . 27739 1 61 61 GLU . 27739 1 62 62 GLY . 27739 1 63 63 VAL . 27739 1 64 64 ALA . 27739 1 65 65 GLN . 27739 1 66 66 MET . 27739 1 67 67 SER . 27739 1 68 68 VAL . 27739 1 69 69 GLY . 27739 1 70 70 GLN . 27739 1 71 71 ARG . 27739 1 72 72 ALA . 27739 1 73 73 LYS . 27739 1 74 74 LEU . 27739 1 75 75 THR . 27739 1 76 76 ILE . 27739 1 77 77 SER . 27739 1 78 78 PRO . 27739 1 79 79 ASP . 27739 1 80 80 TYR . 27739 1 81 81 ALA . 27739 1 82 82 TYR . 27739 1 83 83 GLY . 27739 1 84 84 ALA . 27739 1 85 85 THR . 27739 1 86 86 GLY . 27739 1 87 87 HIS . 27739 1 88 88 PRO . 27739 1 89 89 GLY . 27739 1 90 90 ILE . 27739 1 91 91 ILE . 27739 1 92 92 PRO . 27739 1 93 93 PRO . 27739 1 94 94 HIS . 27739 1 95 95 ALA . 27739 1 96 96 THR . 27739 1 97 97 LEU . 27739 1 98 98 VAL . 27739 1 99 99 PHE . 27739 1 100 100 ASP . 27739 1 101 101 VAL . 27739 1 102 102 GLU . 27739 1 103 103 LEU . 27739 1 104 104 LEU . 27739 1 105 105 LYS . 27739 1 106 106 LEU . 27739 1 107 107 GLU . 27739 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 27739 1 . VAL 2 2 27739 1 . GLN 3 3 27739 1 . VAL 4 4 27739 1 . GLU 5 5 27739 1 . THR 6 6 27739 1 . ILE 7 7 27739 1 . SER 8 8 27739 1 . PRO 9 9 27739 1 . GLY 10 10 27739 1 . ASP 11 11 27739 1 . GLY 12 12 27739 1 . ARG 13 13 27739 1 . THR 14 14 27739 1 . PHE 15 15 27739 1 . PRO 16 16 27739 1 . LYS 17 17 27739 1 . ARG 18 18 27739 1 . GLY 19 19 27739 1 . GLN 20 20 27739 1 . THR 21 21 27739 1 . CYS 22 22 27739 1 . VAL 23 23 27739 1 . VAL 24 24 27739 1 . HIS 25 25 27739 1 . TYR 26 26 27739 1 . THR 27 27 27739 1 . GLY 28 28 27739 1 . MET 29 29 27739 1 . LEU 30 30 27739 1 . GLU 31 31 27739 1 . ASP 32 32 27739 1 . GLY 33 33 27739 1 . LYS 34 34 27739 1 . LYS 35 35 27739 1 . PHE 36 36 27739 1 . ASP 37 37 27739 1 . SER 38 38 27739 1 . SER 39 39 27739 1 . ARG 40 40 27739 1 . ASP 41 41 27739 1 . ARG 42 42 27739 1 . ASN 43 43 27739 1 . LYS 44 44 27739 1 . PRO 45 45 27739 1 . PHE 46 46 27739 1 . LYS 47 47 27739 1 . PHE 48 48 27739 1 . MET 49 49 27739 1 . LEU 50 50 27739 1 . GLY 51 51 27739 1 . LYS 52 52 27739 1 . GLN 53 53 27739 1 . GLU 54 54 27739 1 . VAL 55 55 27739 1 . ILE 56 56 27739 1 . ARG 57 57 27739 1 . GLY 58 58 27739 1 . TRP 59 59 27739 1 . GLU 60 60 27739 1 . GLU 61 61 27739 1 . GLY 62 62 27739 1 . VAL 63 63 27739 1 . ALA 64 64 27739 1 . GLN 65 65 27739 1 . MET 66 66 27739 1 . SER 67 67 27739 1 . VAL 68 68 27739 1 . GLY 69 69 27739 1 . GLN 70 70 27739 1 . ARG 71 71 27739 1 . ALA 72 72 27739 1 . LYS 73 73 27739 1 . LEU 74 74 27739 1 . THR 75 75 27739 1 . ILE 76 76 27739 1 . SER 77 77 27739 1 . PRO 78 78 27739 1 . ASP 79 79 27739 1 . TYR 80 80 27739 1 . ALA 81 81 27739 1 . TYR 82 82 27739 1 . GLY 83 83 27739 1 . ALA 84 84 27739 1 . THR 85 85 27739 1 . GLY 86 86 27739 1 . HIS 87 87 27739 1 . PRO 88 88 27739 1 . GLY 89 89 27739 1 . ILE 90 90 27739 1 . ILE 91 91 27739 1 . PRO 92 92 27739 1 . PRO 93 93 27739 1 . HIS 94 94 27739 1 . ALA 95 95 27739 1 . THR 96 96 27739 1 . LEU 97 97 27739 1 . VAL 98 98 27739 1 . PHE 99 99 27739 1 . ASP 100 100 27739 1 . VAL 101 101 27739 1 . GLU 102 102 27739 1 . LEU 103 103 27739 1 . LEU 104 104 27739 1 . LYS 105 105 27739 1 . LEU 106 106 27739 1 . GLU 107 107 27739 1 stop_ save_ save_entity_FK5 _Entity.Sf_category entity _Entity.Sf_framecode entity_FK5 _Entity.Entry_ID 27739 _Entity.ID 2 _Entity.BMRB_code FK5 _Entity.Name 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN _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 FK5 _Entity.Nonpolymer_comp_label $chem_comp_FK5 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 804.018 _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 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN BMRB 27739 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN BMRB 27739 2 FK5 'Three letter code' 27739 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 FK5 $chem_comp_FK5 27739 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27739 _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 $FKBP12 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27739 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 27739 _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 $FKBP12 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pET-15b . . . 27739 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FK5 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FK5 _Chem_comp.Entry_ID 27739 _Chem_comp.ID FK5 _Chem_comp.Provenance PDB _Chem_comp.Name 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FK5 _Chem_comp.PDB_code FK5 _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 FK5 _Chem_comp.Number_atoms_all 126 _Chem_comp.Number_atoms_nh 57 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/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 . _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 K506 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C44 H69 N O12' _Chem_comp.Formula_weight 804.018 _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 1BKF _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 CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC SMILES 'OpenEye OEToolkits' 1.5.0 27739 FK5 ; CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)C\C(=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)C)OC)[C@H](C[C@H]4C)OC ; SMILES_CANONICAL CACTVS 3.341 27739 FK5 ; CO[CH]1C[CH](CC[CH]1O)C=C(C)[CH]2OC(=O)[CH]3CCCCN3C(=O)C(=O)[C]4(O)O[CH]([CH](C[CH](C)CC(=C[CH](CC=C)C(=O)C[CH](O)[CH]2C)C)OC)[CH](C[CH]4C)OC ; SMILES CACTVS 3.341 27739 FK5 ; C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](\C=C(\C1)/C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC ; SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27739 FK5 ; InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 ; InChI InChI 1.03 27739 FK5 O=C3C(=O)N1CCCCC1C(=O)OC(C(=C/C2CCC(O)C(OC)C2)/C)C(C)C(O)CC(=O)C(C=C(CC(CC(OC)C4OC3(O)C(C)CC4OC)C)C)C\C=C SMILES ACDLabs 10.04 27739 FK5 QJJXYPPXXYFBGM-LFZNUXCKSA-N InChIKey InChI 1.03 27739 FK5 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 ; (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-prop-2-en-1-yl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone ; 'SYSTEMATIC NAME' ACDLabs 10.04 27739 FK5 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 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 20.129 . 28.996 . 22.050 . 2.456 -0.849 0.894 1 . 27739 FK5 C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . 18.679 . 29.468 . 22.442 . 3.758 -1.369 0.345 2 . 27739 FK5 C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 17.917 . 29.449 . 21.091 . 4.919 -0.734 1.126 3 . 27739 FK5 C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 18.380 . 30.641 . 20.268 . 6.236 -1.274 0.560 4 . 27739 FK5 C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 18.306 . 32.067 . 20.894 . 6.354 -0.855 -0.907 5 . 27739 FK5 C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 19.076 . 31.952 . 22.182 . 5.195 -1.464 -1.705 6 . 27739 FK5 C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 18.271 . 30.875 . 24.316 . 2.973 -0.418 -1.786 7 . 27739 FK5 C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 17.791 . 32.150 . 24.988 . 3.004 -0.352 -3.277 8 . 27739 FK5 C10 C10 C10 C10 . C . . R 0 . . . 1 no no . . . . 18.868 . 32.677 . 25.976 . 2.056 0.584 -3.995 9 . 27739 FK5 C11 C11 C11 C11 . C . . R 0 . . . 1 no no . . . . 19.318 . 31.559 . 26.896 . 2.708 1.077 -5.287 10 . 27739 FK5 C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 20.560 . 32.043 . 27.659 . 1.724 2.014 -6.004 11 . 27739 FK5 C13 C13 C13 C13 . C . . S 0 . . . 1 no no . . . . 21.603 . 32.419 . 26.653 . 0.410 1.251 -6.217 12 . 27739 FK5 C14 C14 C14 C14 . C . . R 0 . . . 1 no no . . . . 21.074 . 33.591 . 25.819 . -0.098 0.748 -4.863 13 . 27739 FK5 C15 C15 C15 C15 . C . . S 0 . . . 1 no no . . . . 22.111 . 34.147 . 24.863 . -1.398 -0.038 -5.085 14 . 27739 FK5 C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 22.310 . 35.615 . 25.197 . -2.127 -0.227 -3.768 15 . 27739 FK5 C17 C17 C17 C17 . C . . S 0 . . . 1 no no . . . . 23.747 . 35.990 . 25.525 . -3.244 0.755 -3.472 16 . 27739 FK5 C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . 24.954 . 35.030 . 25.353 . -4.432 -0.006 -2.868 17 . 27739 FK5 C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 25.709 . 34.527 . 24.094 . -4.682 0.441 -1.449 18 . 27739 FK5 C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 26.376 . 33.458 . 24.368 . -4.551 -0.424 -0.475 19 . 27739 FK5 C21 C21 C21 C21 . C . . R 0 . . . 1 no no . . . . 27.279 . 32.566 . 23.588 . -4.791 -0.073 0.963 20 . 27739 FK5 C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . 26.577 . 31.204 . 23.493 . -4.115 -1.093 1.851 21 . 27739 FK5 C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . 25.690 . 31.165 . 22.255 . -2.655 -0.953 2.199 22 . 27739 FK5 C24 C24 C24 C24 . C . . S 0 . . . 1 no no . . . . 24.750 . 29.927 . 22.188 . -2.052 -2.344 2.388 23 . 27739 FK5 C25 C25 C25 C25 . C . . R 0 . . . 1 no no . . . . 23.327 . 30.319 . 22.369 . -0.755 -2.520 1.621 24 . 27739 FK5 C26 C26 C26 C26 . C . . S 0 . . . 1 no no . . . . 22.440 . 29.148 . 22.590 . 0.204 -1.337 1.751 25 . 27739 FK5 C27 C27 C27 C27 . C . . N 0 . . . 1 no no . . . . 22.931 . 28.254 . 23.649 . 0.539 -1.093 3.200 26 . 27739 FK5 C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . 23.154 . 26.985 . 23.257 . 0.293 0.073 3.742 27 . 27739 FK5 C29 C29 C29 C29 . C . . R 0 . . . 1 no no . . . . 23.692 . 25.889 . 24.048 . 0.475 0.269 5.225 28 . 27739 FK5 C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . 22.724 . 24.708 . 24.156 . 1.640 1.229 5.473 29 . 27739 FK5 C31 C31 C31 C31 . C . . R 0 . . . 1 no no . . . . 23.467 . 23.511 . 24.843 . 1.825 1.428 6.979 30 . 27739 FK5 C32 C32 C32 C32 . C . . R 0 . . . 1 no no . . . . 24.750 . 23.147 . 24.151 . 0.544 2.015 7.577 31 . 27739 FK5 C33 C33 C33 C33 . C . . N 0 . . . 1 no no . . . . 25.683 . 24.282 . 24.023 . -0.620 1.055 7.328 32 . 27739 FK5 C34 C34 C34 C34 . C . . N 0 . . . 1 no no . . . . 25.043 . 25.561 . 23.426 . -0.805 0.856 5.823 33 . 27739 FK5 C35 C35 C35 C35 . C . . N 0 . . . 1 no no . . . . 18.219 . 31.071 . 27.853 . 3.986 1.859 -4.962 34 . 27739 FK5 C36 C36 C36 C36 . C . . N 0 . . . 1 no no . . . . 23.608 . 36.290 . 26.997 . -3.733 1.516 -4.698 35 . 27739 FK5 C37 C37 C37 C37 . C . . N 0 . . . 1 no no . . . . 25.741 . 35.127 . 22.724 . -5.082 1.869 -1.188 36 . 27739 FK5 C38 C38 C38 C38 . C . . N 0 . . . 1 no no . . . . 28.653 . 32.491 . 24.431 . -6.295 -0.103 1.259 37 . 27739 FK5 C39 C39 C39 C39 . C . . N 0 . . . 1 no no . . . . 28.790 . 32.982 . 25.762 . -6.537 0.346 2.677 38 . 27739 FK5 C40 C40 C40 C40 . C . . N 0 . . . 1 no no . . . . 29.355 . 33.810 . 26.237 . -7.358 1.338 2.918 39 . 27739 FK5 C41 C41 C41 C41 . C . . N 0 . . . 1 no no . . . . 22.907 . 31.246 . 21.170 . -1.062 -2.749 0.135 40 . 27739 FK5 C42 C42 C42 C42 . C . . N 0 . . . 1 no no . . . . 22.717 . 28.773 . 25.090 . 1.158 -2.191 4.026 41 . 27739 FK5 C43 C43 C43 C43 . C . . N 0 . . . 1 no no . . . . 23.769 . 31.740 . 27.275 . -0.433 1.996 -8.217 42 . 27739 FK5 C44 C44 C44 C44 . C . . N 0 . . . 1 no no . . . . 21.782 . 35.094 . 22.413 . -2.096 -1.788 -6.416 43 . 27739 FK5 C45 C45 C45 C45 . C . . N 0 . . . 1 no no . . . . 21.982 . 22.180 . 26.071 . 3.493 1.955 8.463 44 . 27739 FK5 N7 N7 N7 N7 . N . . N 0 . . . 1 no no . . . . 18.800 . 30.801 . 23.120 . 3.926 -1.044 -1.079 45 . 27739 FK5 O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 21.042 . 29.716 . 22.602 . 1.424 -1.684 1.042 46 . 27739 FK5 O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 20.322 . 28.000 . 21.519 . 2.363 0.314 1.216 47 . 27739 FK5 O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 17.855 . 29.812 . 24.904 . 2.023 0.091 -1.220 48 . 27739 FK5 O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 16.844 . 32.886 . 24.764 . 3.752 -1.038 -3.921 49 . 27739 FK5 O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 19.883 . 33.150 . 25.084 . 0.857 -0.126 -4.278 50 . 27739 FK5 O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 18.321 . 33.828 . 26.547 . 1.777 1.706 -3.154 51 . 27739 FK5 O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 22.848 . 32.836 . 27.263 . -0.561 2.122 -6.799 52 . 27739 FK5 O8 O8 O8 O8 . O . . N 0 . . . 1 no no . . . . 21.824 . 34.055 . 23.408 . -1.027 -1.343 -5.579 53 . 27739 FK5 O9 O9 O9 O9 . O . . N 0 . . . 1 no no . . . . 26.358 . 30.409 . 24.389 . -4.753 -2.024 2.282 54 . 27739 FK5 O10 O10 O10 O10 . O . . N 0 . . . 1 no no . . . . 25.115 . 29.299 . 20.902 . -1.873 -2.623 3.775 55 . 27739 FK5 O11 O11 O11 O11 . O . . N 0 . . . 1 no no . . . . 22.530 . 22.458 . 24.898 . 2.913 2.325 7.211 56 . 27739 FK5 O12 O12 O12 O12 . O . . N 0 . . . 1 no no . . . . 25.413 . 22.071 . 24.950 . 0.717 2.200 8.983 57 . 27739 FK5 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 18.120 . 28.837 . 23.172 . 3.798 -2.452 0.469 58 . 27739 FK5 H31A H31A H31A 1H3 . H . . N 0 . . . 0 no no . . . . 18.029 . 28.481 . 20.547 . 4.889 0.349 1.004 59 . 27739 FK5 H32A H32A H32A 2H3 . H . . N 0 . . . 0 no no . . . . 16.810 . 29.420 . 21.222 . 4.837 -0.992 2.178 60 . 27739 FK5 H41 H41 H41 1H4 . H . . N 0 . . . 1 no no . . . . 19.423 . 30.454 . 19.922 . 7.071 -0.859 1.125 61 . 27739 FK5 H42 H42 H42 2H4 . H . . N 0 . . . 1 no no . . . . 17.827 . 30.645 . 19.299 . 6.246 -2.360 0.633 62 . 27739 FK5 H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . 18.664 . 32.879 . 20.219 . 6.307 0.233 -0.978 63 . 27739 FK5 H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . 17.268 . 32.457 . 21.016 . 7.302 -1.205 -1.313 64 . 27739 FK5 H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 20.165 . 31.962 . 21.945 . 5.256 -1.106 -2.731 65 . 27739 FK5 H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 18.962 . 32.905 . 22.748 . 5.267 -2.551 -1.690 66 . 27739 FK5 H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 19.564 . 30.667 . 26.273 . 2.947 0.235 -5.933 67 . 27739 FK5 H121 H121 H121 1H12 . H . . N 0 . . . 0 no no . . . . 20.332 . 32.868 . 28.373 . 2.133 2.311 -6.969 68 . 27739 FK5 H122 H122 H122 2H12 . H . . N 0 . . . 0 no no . . . . 20.926 . 31.297 . 28.402 . 1.541 2.898 -5.394 69 . 27739 FK5 H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 21.808 . 31.514 . 26.033 . 0.582 0.401 -6.877 70 . 27739 FK5 H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 20.815 . 34.421 . 26.517 . -0.296 1.589 -4.207 71 . 27739 FK5 H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 23.006 . 33.501 . 25.017 . -1.975 0.429 -5.863 72 . 27739 FK5 H161 H161 H161 1H16 . H . . N 0 . . . 0 no no . . . . 21.916 . 36.258 . 24.376 . -2.534 -1.250 -3.731 73 . 27739 FK5 H162 H162 H162 2H16 . H . . N 0 . . . 0 no no . . . . 21.627 . 35.923 . 26.023 . -1.388 -0.165 -2.949 74 . 27739 FK5 H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . 24.046 . 36.759 . 24.775 . -2.887 1.482 -2.731 75 . 27739 FK5 H181 H181 H181 1H18 . H . . N 0 . . . 0 no no . . . . 25.751 . 35.467 . 25.998 . -5.321 0.183 -3.468 76 . 27739 FK5 H182 H182 H182 2H18 . H . . N 0 . . . 0 no no . . . . 24.645 . 34.098 . 25.882 . -4.216 -1.073 -2.878 77 . 27739 FK5 H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . 26.138 . 33.279 . 25.430 . -4.252 -1.439 -0.726 78 . 27739 FK5 H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 27.501 . 32.918 . 22.553 . -4.391 0.907 1.200 79 . 27739 FK5 H231 H231 H231 1H23 . H . . N 0 . . . 0 no no . . . . 25.102 . 32.108 . 22.165 . -2.147 -0.424 1.396 80 . 27739 FK5 H232 H232 H232 2H23 . H . . N 0 . . . 0 no no . . . . 26.307 . 31.238 . 21.329 . -2.564 -0.385 3.125 81 . 27739 FK5 H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . 24.873 . 29.186 . 23.012 . -2.778 -3.079 1.997 82 . 27739 FK5 H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . 23.208 . 30.909 . 23.307 . -0.240 -3.414 1.995 83 . 27739 FK5 H26 H26 H26 H26 . H . . N 0 . . . 1 no no . . . . 22.433 . 28.375 . 21.785 . -0.230 -0.443 1.315 84 . 27739 FK5 H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . 22.873 . 26.830 . 22.201 . -0.040 0.895 3.125 85 . 27739 FK5 H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . 23.831 . 26.172 . 25.117 . 0.688 -0.690 5.695 86 . 27739 FK5 H301 H301 H301 1H30 . H . . N 0 . . . 0 no no . . . . 21.777 . 24.978 . 24.678 . 1.426 2.189 5.003 87 . 27739 FK5 H302 H302 H302 2H30 . H . . N 0 . . . 0 no no . . . . 22.281 . 24.427 . 23.171 . 2.552 0.811 5.047 88 . 27739 FK5 H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . 23.806 . 23.779 . 25.870 . 2.038 0.468 7.449 89 . 27739 FK5 H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 24.497 . 22.814 . 23.117 . 0.331 2.975 7.107 90 . 27739 FK5 H331 H331 H331 1H33 . H . . N 0 . . . 0 no no . . . . 26.163 . 24.506 . 25.004 . -1.532 1.473 7.754 91 . 27739 FK5 H332 H332 H332 2H33 . H . . N 0 . . . 0 no no . . . . 26.583 . 23.984 . 23.436 . -0.406 0.095 7.798 92 . 27739 FK5 H341 H341 H341 1H34 . H . . N 0 . . . 0 no no . . . . 24.964 . 25.488 . 22.316 . -1.018 1.816 5.353 93 . 27739 FK5 H342 H342 H342 2H34 . H . . N 0 . . . 0 no no . . . . 25.739 . 26.428 . 23.501 . -1.635 0.172 5.646 94 . 27739 FK5 H351 H351 H351 1H35 . H . . N 0 . . . 0 no no . . . . 18.549 . 30.248 . 28.529 . 4.432 2.227 -5.886 95 . 27739 FK5 H352 H352 H352 2H35 . H . . N 0 . . . 0 no no . . . . 17.801 . 31.921 . 28.440 . 3.741 2.702 -4.316 96 . 27739 FK5 H353 H353 H353 3H35 . H . . N 0 . . . 0 no no . . . . 17.306 . 30.772 . 27.286 . 4.693 1.204 -4.453 97 . 27739 FK5 H361 H361 H361 1H36 . H . . N 0 . . . 0 no no . . . . 24.661 . 36.564 . 27.237 . -4.531 2.199 -4.407 98 . 27739 FK5 H362 H362 H362 2H36 . H . . N 0 . . . 0 no no . . . . 22.833 . 37.045 . 27.268 . -2.907 2.083 -5.127 99 . 27739 FK5 H363 H363 H363 3H36 . H . . N 0 . . . 0 no no . . . . 23.162 . 35.478 . 27.619 . -4.111 0.809 -5.437 100 . 27739 FK5 H371 H371 H371 1H37 . H . . N 0 . . . 0 no no . . . . 26.283 . 34.765 . 21.819 . -5.134 2.040 -0.112 101 . 27739 FK5 H372 H372 H372 2H37 . H . . N 0 . . . 0 no no . . . . 24.674 . 35.221 . 22.414 . -4.344 2.539 -1.627 102 . 27739 FK5 H373 H373 H373 3H37 . H . . N 0 . . . 0 no no . . . . 26.070 . 36.182 . 22.867 . -6.058 2.060 -1.633 103 . 27739 FK5 H381 H381 H381 1H38 . H . . N 0 . . . 0 no no . . . . 28.977 . 31.424 . 24.438 . -6.814 0.564 0.572 104 . 27739 FK5 H382 H382 H382 2H38 . H . . N 0 . . . 0 no no . . . . 29.444 . 32.980 . 23.816 . -6.671 -1.118 1.131 105 . 27739 FK5 H39 H39 H39 H39 . H . . N 0 . . . 1 no no . . . . 28.324 . 32.615 . 26.692 . -6.034 -0.149 3.494 106 . 27739 FK5 H401 H401 H401 1H40 . H . . N 0 . . . 0 no no . . . . 29.820 . 34.176 . 25.306 . -7.531 1.661 3.934 107 . 27739 FK5 H402 H402 H402 2H40 . H . . N 0 . . . 0 no no . . . . 29.461 . 34.190 . 27.267 . -7.861 1.834 2.101 108 . 27739 FK5 H411 H411 H411 1H41 . H . . N 0 . . . 0 no no . . . . 21.840 . 31.539 . 21.305 . -1.672 -3.645 0.023 109 . 27739 FK5 H412 H412 H412 2H41 . H . . N 0 . . . 0 no no . . . . 23.581 . 32.126 . 21.053 . -1.602 -1.890 -0.261 110 . 27739 FK5 H413 H413 H413 3H41 . H . . N 0 . . . 0 no no . . . . 23.097 . 30.774 . 20.177 . -0.128 -2.875 -0.413 111 . 27739 FK5 H421 H421 H421 1H42 . H . . N 0 . . . 0 no no . . . . 23.089 . 28.095 . 25.893 . 1.403 -1.807 5.016 112 . 27739 FK5 H422 H422 H422 2H42 . H . . N 0 . . . 0 no no . . . . 23.163 . 29.788 . 25.204 . 0.452 -3.016 4.121 113 . 27739 FK5 H423 H423 H423 3H42 . H . . N 0 . . . 0 no no . . . . 21.641 . 29.014 . 25.257 . 2.066 -2.545 3.538 114 . 27739 FK5 H431 H431 H431 1H43 . H . . N 0 . . . 0 no no . . . . 24.727 . 32.061 . 27.744 . -1.158 2.645 -8.707 115 . 27739 FK5 H432 H432 H432 2H43 . H . . N 0 . . . 0 no no . . . . 23.340 . 30.836 . 27.768 . 0.574 2.284 -8.517 116 . 27739 FK5 H433 H433 H433 3H43 . H . . N 0 . . . 0 no no . . . . 23.922 . 31.309 . 26.258 . -0.617 0.962 -8.508 117 . 27739 FK5 H441 H441 H441 1H44 . H . . N 0 . . . 0 no no . . . . 21.566 . 35.025 . 21.321 . -1.860 -2.774 -6.814 118 . 27739 FK5 H442 H442 H442 2H44 . H . . N 0 . . . 0 no no . . . . 21.058 . 35.846 . 22.806 . -3.016 -1.842 -5.833 119 . 27739 FK5 H443 H443 H443 3H44 . H . . N 0 . . . 0 no no . . . . 22.769 . 35.606 . 22.484 . -2.229 -1.086 -7.239 120 . 27739 FK5 H451 H451 H451 1H45 . H . . N 0 . . . 0 no no . . . . 21.241 . 21.347 . 26.114 . 4.332 2.615 8.684 121 . 27739 FK5 H452 H452 H452 2H45 . H . . N 0 . . . 0 no no . . . . 22.788 . 21.992 . 26.817 . 2.744 2.043 9.251 122 . 27739 FK5 H453 H453 H453 3H45 . H . . N 0 . . . 0 no no . . . . 21.519 . 23.104 . 26.488 . 3.845 0.925 8.411 123 . 27739 FK5 HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . 18.979 . 34.150 . 27.151 . 2.629 2.098 -2.919 124 . 27739 FK5 HO10 HO10 HO10 0HO1 . H . . N 0 . . . 0 no no . . . . 24.541 . 28.543 . 20.861 . -2.747 -2.577 4.185 125 . 27739 FK5 HO12 HO12 HO12 2HO1 . H . . N 0 . . . 0 no no . . . . 26.224 . 21.840 . 24.512 . -0.110 2.571 9.320 126 . 27739 FK5 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 C1 C2 no N 1 . 27739 FK5 2 . SING C1 O1 no N 2 . 27739 FK5 3 . DOUB C1 O2 no N 3 . 27739 FK5 4 . SING C2 C3 no N 4 . 27739 FK5 5 . SING C2 N7 no N 5 . 27739 FK5 6 . SING C2 H2 no N 6 . 27739 FK5 7 . SING C3 C4 no N 7 . 27739 FK5 8 . SING C3 H31A no N 8 . 27739 FK5 9 . SING C3 H32A no N 9 . 27739 FK5 10 . SING C4 C5 no N 10 . 27739 FK5 11 . SING C4 H41 no N 11 . 27739 FK5 12 . SING C4 H42 no N 12 . 27739 FK5 13 . SING C5 C6 no N 13 . 27739 FK5 14 . SING C5 H51 no N 14 . 27739 FK5 15 . SING C5 H52 no N 15 . 27739 FK5 16 . SING C6 N7 no N 16 . 27739 FK5 17 . SING C6 H61 no N 17 . 27739 FK5 18 . SING C6 H62 no N 18 . 27739 FK5 19 . SING C8 C9 no N 19 . 27739 FK5 20 . SING C8 N7 no N 20 . 27739 FK5 21 . DOUB C8 O3 no N 21 . 27739 FK5 22 . SING C9 C10 no N 22 . 27739 FK5 23 . DOUB C9 O4 no N 23 . 27739 FK5 24 . SING C10 C11 no N 24 . 27739 FK5 25 . SING C10 O5 no N 25 . 27739 FK5 26 . SING C10 O6 no N 26 . 27739 FK5 27 . SING C11 C12 no N 27 . 27739 FK5 28 . SING C11 C35 no N 28 . 27739 FK5 29 . SING C11 H11 no N 29 . 27739 FK5 30 . SING C12 C13 no N 30 . 27739 FK5 31 . SING C12 H121 no N 31 . 27739 FK5 32 . SING C12 H122 no N 32 . 27739 FK5 33 . SING C13 C14 no N 33 . 27739 FK5 34 . SING C13 O7 no N 34 . 27739 FK5 35 . SING C13 H13 no N 35 . 27739 FK5 36 . SING C14 C15 no N 36 . 27739 FK5 37 . SING C14 O5 no N 37 . 27739 FK5 38 . SING C14 H14 no N 38 . 27739 FK5 39 . SING C15 C16 no N 39 . 27739 FK5 40 . SING C15 O8 no N 40 . 27739 FK5 41 . SING C15 H15 no N 41 . 27739 FK5 42 . SING C16 C17 no N 42 . 27739 FK5 43 . SING C16 H161 no N 43 . 27739 FK5 44 . SING C16 H162 no N 44 . 27739 FK5 45 . SING C17 C18 no N 45 . 27739 FK5 46 . SING C17 C36 no N 46 . 27739 FK5 47 . SING C17 H17 no N 47 . 27739 FK5 48 . SING C18 C19 no N 48 . 27739 FK5 49 . SING C18 H181 no N 49 . 27739 FK5 50 . SING C18 H182 no N 50 . 27739 FK5 51 . DOUB C19 C20 no E 51 . 27739 FK5 52 . SING C19 C37 no N 52 . 27739 FK5 53 . SING C20 C21 no N 53 . 27739 FK5 54 . SING C20 H20 no N 54 . 27739 FK5 55 . SING C21 C22 no N 55 . 27739 FK5 56 . SING C21 C38 no N 56 . 27739 FK5 57 . SING C21 H21 no N 57 . 27739 FK5 58 . SING C22 C23 no N 58 . 27739 FK5 59 . DOUB C22 O9 no N 59 . 27739 FK5 60 . SING C23 C24 no N 60 . 27739 FK5 61 . SING C23 H231 no N 61 . 27739 FK5 62 . SING C23 H232 no N 62 . 27739 FK5 63 . SING C24 C25 no N 63 . 27739 FK5 64 . SING C24 O10 no N 64 . 27739 FK5 65 . SING C24 H24 no N 65 . 27739 FK5 66 . SING C25 C26 no N 66 . 27739 FK5 67 . SING C25 C41 no N 67 . 27739 FK5 68 . SING C25 H25 no N 68 . 27739 FK5 69 . SING C26 C27 no N 69 . 27739 FK5 70 . SING C26 O1 no N 70 . 27739 FK5 71 . SING C26 H26 no N 71 . 27739 FK5 72 . DOUB C27 C28 no E 72 . 27739 FK5 73 . SING C27 C42 no N 73 . 27739 FK5 74 . SING C28 C29 no N 74 . 27739 FK5 75 . SING C28 H28 no N 75 . 27739 FK5 76 . SING C29 C30 no N 76 . 27739 FK5 77 . SING C29 C34 no N 77 . 27739 FK5 78 . SING C29 H29 no N 78 . 27739 FK5 79 . SING C30 C31 no N 79 . 27739 FK5 80 . SING C30 H301 no N 80 . 27739 FK5 81 . SING C30 H302 no N 81 . 27739 FK5 82 . SING C31 C32 no N 82 . 27739 FK5 83 . SING C31 O11 no N 83 . 27739 FK5 84 . SING C31 H31 no N 84 . 27739 FK5 85 . SING C32 C33 no N 85 . 27739 FK5 86 . SING C32 O12 no N 86 . 27739 FK5 87 . SING C32 H32 no N 87 . 27739 FK5 88 . SING C33 C34 no N 88 . 27739 FK5 89 . SING C33 H331 no N 89 . 27739 FK5 90 . SING C33 H332 no N 90 . 27739 FK5 91 . SING C34 H341 no N 91 . 27739 FK5 92 . SING C34 H342 no N 92 . 27739 FK5 93 . SING C35 H351 no N 93 . 27739 FK5 94 . SING C35 H352 no N 94 . 27739 FK5 95 . SING C35 H353 no N 95 . 27739 FK5 96 . SING C36 H361 no N 96 . 27739 FK5 97 . SING C36 H362 no N 97 . 27739 FK5 98 . SING C36 H363 no N 98 . 27739 FK5 99 . SING C37 H371 no N 99 . 27739 FK5 100 . SING C37 H372 no N 100 . 27739 FK5 101 . SING C37 H373 no N 101 . 27739 FK5 102 . SING C38 C39 no N 102 . 27739 FK5 103 . SING C38 H381 no N 103 . 27739 FK5 104 . SING C38 H382 no N 104 . 27739 FK5 105 . DOUB C39 C40 no N 105 . 27739 FK5 106 . SING C39 H39 no N 106 . 27739 FK5 107 . SING C40 H401 no N 107 . 27739 FK5 108 . SING C40 H402 no N 108 . 27739 FK5 109 . SING C41 H411 no N 109 . 27739 FK5 110 . SING C41 H412 no N 110 . 27739 FK5 111 . SING C41 H413 no N 111 . 27739 FK5 112 . SING C42 H421 no N 112 . 27739 FK5 113 . SING C42 H422 no N 113 . 27739 FK5 114 . SING C42 H423 no N 114 . 27739 FK5 115 . SING C43 O7 no N 115 . 27739 FK5 116 . SING C43 H431 no N 116 . 27739 FK5 117 . SING C43 H432 no N 117 . 27739 FK5 118 . SING C43 H433 no N 118 . 27739 FK5 119 . SING C44 O8 no N 119 . 27739 FK5 120 . SING C44 H441 no N 120 . 27739 FK5 121 . SING C44 H442 no N 121 . 27739 FK5 122 . SING C44 H443 no N 122 . 27739 FK5 123 . SING C45 O11 no N 123 . 27739 FK5 124 . SING C45 H451 no N 124 . 27739 FK5 125 . SING C45 H452 no N 125 . 27739 FK5 126 . SING C45 H453 no N 126 . 27739 FK5 127 . SING O6 HO6 no N 127 . 27739 FK5 128 . SING O10 HO10 no N 128 . 27739 FK5 129 . SING O12 HO12 no N 129 . 27739 FK5 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27739 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 FKBP12 '[U-98% 13C; U-98% 15N]' . . 1 $FKBP12 . . 0.7 . . mM . . . . 27739 1 2 Tacrolimus 'natural abundance' . . 2 $entity_FK5 . . 1.4 . . mM . . . . 27739 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27739 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27739 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 27739 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 27739 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 27739 1 pH 6.0 . pH 27739 1 pressure 1 . atm 27739 1 temperature 273 . K 27739 1 stop_ save_ ############################ # Computer software used # ############################ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 27739 _Software.ID 1 _Software.Type . _Software.Name AutoAssign _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Zimmerman, Moseley, Kulikowski and Montelione' . . 27739 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27739 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 27739 _Software.ID 2 _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' . . 27739 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27739 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27739 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _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' . . 27739 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27739 3 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 27739 _Software.ID 4 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 27739 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27739 4 'peak picking' 27739 4 stop_ save_ save_PINE _Software.Sf_category software _Software.Sf_framecode PINE _Software.Entry_ID 27739 _Software.ID 5 _Software.Type . _Software.Name PINE _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bahrami, Markley, Assadi, and Eghbalnia' . . 27739 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27739 5 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27739 _Software.ID 6 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27739 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27739 6 'peak picking' 27739 6 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27739 _Software.ID 7 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27739 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27739 7 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 27739 _Software.ID 8 _Software.Type . _Software.Name VNMRJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 27739 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27739 8 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27739 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27739 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 27739 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 27739 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27739 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27739 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27739 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27739 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27739 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27739 1 7 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27739 1 8 '3D HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27739 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27739 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27739 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27739 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27739 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27739 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27739 1 2 '2D 1H-13C HSQC' . . . 27739 1 3 '3D HNCO' . . . 27739 1 4 '3D HNCA' . . . 27739 1 5 '3D HNCACB' . . . 27739 1 6 '3D HN(CO)CA' . . . 27739 1 7 '3D HNHA' . . . 27739 1 8 '3D HN(COCA)CB' . . . 27739 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 1 1 GLY H H 1 8.3350 0.02 . 1 . . . . . 1 GLY H . 27739 1 2 . 1 1 1 1 GLY HA3 H 1 2.8300 0.02 . 1 . . . . . 1 GLY HA3 . 27739 1 3 . 1 1 1 1 GLY C C 13 172.5000 0.3 . 1 . . . . . 1 GLY C . 27739 1 4 . 1 1 1 1 GLY CA C 13 45.3000 0.3 . 1 . . . . . 1 GLY CA . 27739 1 5 . 1 1 1 1 GLY N N 15 112.1000 0.4 . 1 . . . . . 1 GLY N . 27739 1 6 . 1 1 2 2 VAL H H 1 7.6056 0.02 . 1 . . . . . 2 VAL H . 27739 1 7 . 1 1 2 2 VAL HA H 1 4.9900 0.02 . 1 . . . . . 2 VAL HA . 27739 1 8 . 1 1 2 2 VAL C C 13 173.0110 0.3 . 1 . . . . . 2 VAL C . 27739 1 9 . 1 1 2 2 VAL CA C 13 59.3000 0.3 . 1 . . . . . 2 VAL CA . 27739 1 10 . 1 1 2 2 VAL CB C 13 35.0000 0.3 . 1 . . . . . 2 VAL CB . 27739 1 11 . 1 1 2 2 VAL N N 15 117.7668 0.4 . 1 . . . . . 2 VAL N . 27739 1 12 . 1 1 3 3 GLN H H 1 8.4620 0.02 . 1 . . . . . 3 GLN H . 27739 1 13 . 1 1 3 3 GLN HA H 1 4.6400 0.02 . 1 . . . . . 3 GLN HA . 27739 1 14 . 1 1 3 3 GLN C C 13 174.4610 0.3 . 1 . . . . . 3 GLN C . 27739 1 15 . 1 1 3 3 GLN CA C 13 54.2000 0.3 . 1 . . . . . 3 GLN CA . 27739 1 16 . 1 1 3 3 GLN CB C 13 32.2000 0.3 . 1 . . . . . 3 GLN CB . 27739 1 17 . 1 1 3 3 GLN N N 15 127.1800 0.4 . 1 . . . . . 3 GLN N . 27739 1 18 . 1 1 4 4 VAL H H 1 8.7710 0.02 . 1 . . . . . 4 VAL H . 27739 1 19 . 1 1 4 4 VAL HA H 1 4.4900 0.02 . 1 . . . . . 4 VAL HA . 27739 1 20 . 1 1 4 4 VAL C C 13 175.3800 0.3 . 1 . . . . . 4 VAL C . 27739 1 21 . 1 1 4 4 VAL CA C 13 61.9000 0.3 . 1 . . . . . 4 VAL CA . 27739 1 22 . 1 1 4 4 VAL CB C 13 33.5000 0.3 . 1 . . . . . 4 VAL CB . 27739 1 23 . 1 1 4 4 VAL N N 15 125.5680 0.4 . 1 . . . . . 4 VAL N . 27739 1 24 . 1 1 5 5 GLU H H 1 8.9120 0.02 . 1 . . . . . 5 GLU H . 27739 1 25 . 1 1 5 5 GLU HA H 1 4.7500 0.02 . 1 . . . . . 5 GLU HA . 27739 1 26 . 1 1 5 5 GLU C C 13 175.7740 0.3 . 1 . . . . . 5 GLU C . 27739 1 27 . 1 1 5 5 GLU CA C 13 54.3000 0.3 . 1 . . . . . 5 GLU CA . 27739 1 28 . 1 1 5 5 GLU CB C 13 33.4000 0.3 . 1 . . . . . 5 GLU CB . 27739 1 29 . 1 1 5 5 GLU N N 15 128.4040 0.4 . 1 . . . . . 5 GLU N . 27739 1 30 . 1 1 6 6 THR H H 1 9.1200 0.02 . 1 . . . . . 6 THR H . 27739 1 31 . 1 1 6 6 THR HA H 1 3.8500 0.02 . 1 . . . . . 6 THR HA . 27739 1 32 . 1 1 6 6 THR C C 13 173.5560 0.3 . 1 . . . . . 6 THR C . 27739 1 33 . 1 1 6 6 THR CA C 13 66.7000 0.3 . 1 . . . . . 6 THR CA . 27739 1 34 . 1 1 6 6 THR CB C 13 69.1000 0.3 . 1 . . . . . 6 THR CB . 27739 1 35 . 1 1 6 6 THR N N 15 124.3230 0.4 . 1 . . . . . 6 THR N . 27739 1 36 . 1 1 7 7 ILE H H 1 9.2670 0.02 . 1 . . . . . 7 ILE H . 27739 1 37 . 1 1 7 7 ILE HA H 1 4.0300 0.02 . 1 . . . . . 7 ILE HA . 27739 1 38 . 1 1 7 7 ILE C C 13 175.7330 0.3 . 1 . . . . . 7 ILE C . 27739 1 39 . 1 1 7 7 ILE CA C 13 63.2000 0.3 . 1 . . . . . 7 ILE CA . 27739 1 40 . 1 1 7 7 ILE CB C 13 39.9000 0.3 . 1 . . . . . 7 ILE CB . 27739 1 41 . 1 1 7 7 ILE N N 15 129.3780 0.4 . 1 . . . . . 7 ILE N . 27739 1 42 . 1 1 8 8 SER H H 1 8.2480 0.02 . 1 . . . . . 8 SER H . 27739 1 43 . 1 1 8 8 SER HA H 1 4.9600 0.02 . 1 . . . . . 8 SER HA . 27739 1 44 . 1 1 8 8 SER C C 13 171.8994 0.3 . 1 . . . . . 8 SER C . 27739 1 45 . 1 1 8 8 SER CA C 13 55.6400 0.3 . 1 . . . . . 8 SER CA . 27739 1 46 . 1 1 8 8 SER CB C 13 64.7000 0.3 . 1 . . . . . 8 SER CB . 27739 1 47 . 1 1 8 8 SER N N 15 114.5880 0.4 . 1 . . . . . 8 SER N . 27739 1 48 . 1 1 9 9 PRO HA H 1 4.3000 0.02 . 1 . . . . . 9 PRO HA . 27739 1 49 . 1 1 9 9 PRO C C 13 177.5460 0.3 . 1 . . . . . 9 PRO C . 27739 1 50 . 1 1 9 9 PRO CA C 13 63.6000 0.3 . 1 . . . . . 9 PRO CA . 27739 1 51 . 1 1 9 9 PRO CB C 13 33.2000 0.3 . 1 . . . . . 9 PRO CB . 27739 1 52 . 1 1 10 10 GLY H H 1 8.4110 0.02 . 1 . . . . . 10 GLY H . 27739 1 53 . 1 1 10 10 GLY C C 13 174.1010 0.3 . 1 . . . . . 10 GLY C . 27739 1 54 . 1 1 10 10 GLY CA C 13 44.1000 0.3 . 1 . . . . . 10 GLY CA . 27739 1 55 . 1 1 10 10 GLY N N 15 107.8820 0.4 . 1 . . . . . 10 GLY N . 27739 1 56 . 1 1 11 11 ASP H H 1 7.9730 0.02 . 1 . . . . . 11 ASP H . 27739 1 57 . 1 1 11 11 ASP HA H 1 4.2500 0.02 . 1 . . . . . 11 ASP HA . 27739 1 58 . 1 1 11 11 ASP C C 13 178.2510 0.3 . 1 . . . . . 11 ASP C . 27739 1 59 . 1 1 11 11 ASP CA C 13 54.6000 0.3 . 1 . . . . . 11 ASP CA . 27739 1 60 . 1 1 11 11 ASP CB C 13 39.7000 0.3 . 1 . . . . . 11 ASP CB . 27739 1 61 . 1 1 11 11 ASP N N 15 118.7080 0.4 . 1 . . . . . 11 ASP N . 27739 1 62 . 1 1 12 12 GLY H H 1 8.6180 0.02 . 1 . . . . . 12 GLY H . 27739 1 63 . 1 1 12 12 GLY HA3 H 1 3.9700 0.02 . 1 . . . . . 12 GLY HA3 . 27739 1 64 . 1 1 12 12 GLY C C 13 173.1960 0.3 . 1 . . . . . 12 GLY C . 27739 1 65 . 1 1 12 12 GLY CA C 13 46.1000 0.3 . 1 . . . . . 12 GLY CA . 27739 1 66 . 1 1 12 12 GLY N N 15 108.0830 0.4 . 1 . . . . . 12 GLY N . 27739 1 67 . 1 1 13 13 ARG H H 1 8.4540 0.02 . 1 . . . . . 13 ARG H . 27739 1 68 . 1 1 13 13 ARG HA H 1 4.6800 0.02 . 1 . . . . . 13 ARG HA . 27739 1 69 . 1 1 13 13 ARG C C 13 174.9770 0.3 . 1 . . . . . 13 ARG C . 27739 1 70 . 1 1 13 13 ARG CA C 13 56.8000 0.3 . 1 . . . . . 13 ARG CA . 27739 1 71 . 1 1 13 13 ARG CB C 13 34.7000 0.3 . 1 . . . . . 13 ARG CB . 27739 1 72 . 1 1 13 13 ARG N N 15 117.4970 0.4 . 1 . . . . . 13 ARG N . 27739 1 73 . 1 1 14 14 THR H H 1 10.1900 0.02 . 1 . . . . . 14 THR H . 27739 1 74 . 1 1 14 14 THR HA H 1 4.1700 0.02 . 1 . . . . . 14 THR HA . 27739 1 75 . 1 1 14 14 THR C C 13 172.3280 0.3 . 1 . . . . . 14 THR C . 27739 1 76 . 1 1 14 14 THR CA C 13 62.0000 0.3 . 1 . . . . . 14 THR CA . 27739 1 77 . 1 1 14 14 THR CB C 13 66.7000 0.3 . 1 . . . . . 14 THR CB . 27739 1 78 . 1 1 14 14 THR N N 15 125.3950 0.4 . 1 . . . . . 14 THR N . 27739 1 79 . 1 1 15 15 PHE H H 1 8.0540 0.02 . 1 . . . . . 15 PHE H . 27739 1 80 . 1 1 15 15 PHE HA H 1 5.1760 0.02 . 1 . . . . . 15 PHE HA . 27739 1 81 . 1 1 15 15 PHE C C 13 174.3829 0.3 . 1 . . . . . 15 PHE C . 27739 1 82 . 1 1 15 15 PHE CA C 13 54.5600 0.3 . 1 . . . . . 15 PHE CA . 27739 1 83 . 1 1 15 15 PHE CB C 13 40.2000 0.3 . 1 . . . . . 15 PHE CB . 27739 1 84 . 1 1 15 15 PHE N N 15 124.9580 0.4 . 1 . . . . . 15 PHE N . 27739 1 85 . 1 1 16 16 PRO HA H 1 4.3100 0.02 . 1 . . . . . 16 PRO HA . 27739 1 86 . 1 1 16 16 PRO C C 13 175.3000 0.3 . 1 . . . . . 16 PRO C . 27739 1 87 . 1 1 16 16 PRO CA C 13 62.9000 0.3 . 1 . . . . . 16 PRO CA . 27739 1 88 . 1 1 16 16 PRO CB C 13 33.5000 0.3 . 1 . . . . . 16 PRO CB . 27739 1 89 . 1 1 17 17 LYS H H 1 8.4210 0.02 . 1 . . . . . 17 LYS H . 27739 1 90 . 1 1 17 17 LYS HA H 1 4.5700 0.02 . 1 . . . . . 17 LYS HA . 27739 1 91 . 1 1 17 17 LYS C C 13 176.1720 0.3 . 1 . . . . . 17 LYS C . 27739 1 92 . 1 1 17 17 LYS CA C 13 53.4000 0.3 . 1 . . . . . 17 LYS CA . 27739 1 93 . 1 1 17 17 LYS CB C 13 35.2000 0.3 . 1 . . . . . 17 LYS CB . 27739 1 94 . 1 1 17 17 LYS N N 15 121.3200 0.4 . 1 . . . . . 17 LYS N . 27739 1 95 . 1 1 18 18 ARG H H 1 8.4110 0.02 . 1 . . . . . 18 ARG H . 27739 1 96 . 1 1 18 18 ARG HA H 1 3.6200 0.02 . 1 . . . . . 18 ARG HA . 27739 1 97 . 1 1 18 18 ARG C C 13 177.3500 0.3 . 1 . . . . . 18 ARG C . 27739 1 98 . 1 1 18 18 ARG CA C 13 58.7000 0.3 . 1 . . . . . 18 ARG CA . 27739 1 99 . 1 1 18 18 ARG CB C 13 30.1000 0.3 . 1 . . . . . 18 ARG CB . 27739 1 100 . 1 1 18 18 ARG N N 15 120.3510 0.4 . 1 . . . . . 18 ARG N . 27739 1 101 . 1 1 19 19 GLY H H 1 8.7730 0.02 . 1 . . . . . 19 GLY H . 27739 1 102 . 1 1 19 19 GLY HA3 H 1 3.5000 0.02 . 1 . . . . . 19 GLY HA3 . 27739 1 103 . 1 1 19 19 GLY C C 13 174.1600 0.3 . 1 . . . . . 19 GLY C . 27739 1 104 . 1 1 19 19 GLY CA C 13 45.0000 0.3 . 1 . . . . . 19 GLY CA . 27739 1 105 . 1 1 19 19 GLY N N 15 112.7260 0.4 . 1 . . . . . 19 GLY N . 27739 1 106 . 1 1 20 20 GLN H H 1 8.0550 0.02 . 1 . . . . . 20 GLN H . 27739 1 107 . 1 1 20 20 GLN HA H 1 4.2600 0.02 . 1 . . . . . 20 GLN HA . 27739 1 108 . 1 1 20 20 GLN C C 13 174.8600 0.3 . 1 . . . . . 20 GLN C . 27739 1 109 . 1 1 20 20 GLN CA C 13 56.3000 0.3 . 1 . . . . . 20 GLN CA . 27739 1 110 . 1 1 20 20 GLN CB C 13 31.2000 0.3 . 1 . . . . . 20 GLN CB . 27739 1 111 . 1 1 20 20 GLN N N 15 118.8250 0.4 . 1 . . . . . 20 GLN N . 27739 1 112 . 1 1 21 21 THR H H 1 8.6650 0.02 . 1 . . . . . 21 THR H . 27739 1 113 . 1 1 21 21 THR HA H 1 4.4400 0.02 . 1 . . . . . 21 THR HA . 27739 1 114 . 1 1 21 21 THR C C 13 173.8475 0.3 . 1 . . . . . 21 THR C . 27739 1 115 . 1 1 21 21 THR CA C 13 63.0000 0.3 . 1 . . . . . 21 THR CA . 27739 1 116 . 1 1 21 21 THR CB C 13 69.0000 0.3 . 1 . . . . . 21 THR CB . 27739 1 117 . 1 1 21 21 THR N N 15 119.7770 0.4 . 1 . . . . . 21 THR N . 27739 1 118 . 1 1 22 22 CYS H H 1 8.7610 0.02 . 1 . . . . . 22 CYS H . 27739 1 119 . 1 1 22 22 CYS HA H 1 4.3100 0.02 . 1 . . . . . 22 CYS HA . 27739 1 120 . 1 1 22 22 CYS C C 13 172.6950 0.3 . 1 . . . . . 22 CYS C . 27739 1 121 . 1 1 22 22 CYS CA C 13 58.0000 0.3 . 1 . . . . . 22 CYS CA . 27739 1 122 . 1 1 22 22 CYS CB C 13 29.5000 0.3 . 1 . . . . . 22 CYS CB . 27739 1 123 . 1 1 22 22 CYS N N 15 125.9600 0.4 . 1 . . . . . 22 CYS N . 27739 1 124 . 1 1 23 23 VAL H H 1 8.0340 0.02 . 1 . . . . . 23 VAL H . 27739 1 125 . 1 1 23 23 VAL HA H 1 4.5800 0.02 . 1 . . . . . 23 VAL HA . 27739 1 126 . 1 1 23 23 VAL C C 13 175.8510 0.3 . 1 . . . . . 23 VAL C . 27739 1 127 . 1 1 23 23 VAL CA C 13 61.7000 0.3 . 1 . . . . . 23 VAL CA . 27739 1 128 . 1 1 23 23 VAL CB C 13 31.8000 0.3 . 1 . . . . . 23 VAL CB . 27739 1 129 . 1 1 23 23 VAL N N 15 123.5670 0.4 . 1 . . . . . 23 VAL N . 27739 1 130 . 1 1 24 24 VAL H H 1 9.5800 0.02 . 1 . . . . . 24 VAL H . 27739 1 131 . 1 1 24 24 VAL HA H 1 5.8500 0.02 . 1 . . . . . 24 VAL HA . 27739 1 132 . 1 1 24 24 VAL C C 13 175.7330 0.3 . 1 . . . . . 24 VAL C . 27739 1 133 . 1 1 24 24 VAL CA C 13 58.3000 0.3 . 1 . . . . . 24 VAL CA . 27739 1 134 . 1 1 24 24 VAL CB C 13 36.4000 0.3 . 1 . . . . . 24 VAL CB . 27739 1 135 . 1 1 24 24 VAL N N 15 119.3540 0.4 . 1 . . . . . 24 VAL N . 27739 1 136 . 1 1 25 25 HIS H H 1 8.3800 0.02 . 1 . . . . . 25 HIS H . 27739 1 137 . 1 1 25 25 HIS HA H 1 5.8090 0.02 . 1 . . . . . 25 HIS HA . 27739 1 138 . 1 1 25 25 HIS C C 13 176.5850 0.3 . 1 . . . . . 25 HIS C . 27739 1 139 . 1 1 25 25 HIS CA C 13 54.9000 0.3 . 1 . . . . . 25 HIS CA . 27739 1 140 . 1 1 25 25 HIS CB C 13 35.9000 0.3 . 1 . . . . . 25 HIS CB . 27739 1 141 . 1 1 25 25 HIS N N 15 118.3050 0.4 . 1 . . . . . 25 HIS N . 27739 1 142 . 1 1 26 26 TYR H H 1 10.0390 0.02 . 1 . . . . . 26 TYR H . 27739 1 143 . 1 1 26 26 TYR HA H 1 6.6400 0.02 . 1 . . . . . 26 TYR HA . 27739 1 144 . 1 1 26 26 TYR C C 13 173.8880 0.3 . 1 . . . . . 26 TYR C . 27739 1 145 . 1 1 26 26 TYR CA C 13 55.9000 0.3 . 1 . . . . . 26 TYR CA . 27739 1 146 . 1 1 26 26 TYR CB C 13 45.2000 0.3 . 1 . . . . . 26 TYR CB . 27739 1 147 . 1 1 26 26 TYR N N 15 118.7430 0.4 . 1 . . . . . 26 TYR N . 27739 1 148 . 1 1 27 27 THR H H 1 8.9730 0.02 . 1 . . . . . 27 THR H . 27739 1 149 . 1 1 27 27 THR HA H 1 4.7600 0.02 . 1 . . . . . 27 THR HA . 27739 1 150 . 1 1 27 27 THR C C 13 173.3030 0.3 . 1 . . . . . 27 THR C . 27739 1 151 . 1 1 27 27 THR CA C 13 62.9000 0.3 . 1 . . . . . 27 THR CA . 27739 1 152 . 1 1 27 27 THR CB C 13 72.3000 0.3 . 1 . . . . . 27 THR CB . 27739 1 153 . 1 1 27 27 THR N N 15 117.2210 0.4 . 1 . . . . . 27 THR N . 27739 1 154 . 1 1 28 28 GLY H H 1 9.2100 0.02 . 1 . . . . . 28 GLY H . 27739 1 155 . 1 1 28 28 GLY C C 13 170.7100 0.3 . 1 . . . . . 28 GLY C . 27739 1 156 . 1 1 28 28 GLY CA C 13 45.5000 0.3 . 1 . . . . . 28 GLY CA . 27739 1 157 . 1 1 28 28 GLY N N 15 114.9660 0.4 . 1 . . . . . 28 GLY N . 27739 1 158 . 1 1 29 29 MET H H 1 8.9970 0.02 . 1 . . . . . 29 MET H . 27739 1 159 . 1 1 29 29 MET HA H 1 5.1400 0.02 . 1 . . . . . 29 MET HA . 27739 1 160 . 1 1 29 29 MET C C 13 175.6240 0.3 . 1 . . . . . 29 MET C . 27739 1 161 . 1 1 29 29 MET CA C 13 54.3000 0.3 . 1 . . . . . 29 MET CA . 27739 1 162 . 1 1 29 29 MET CB C 13 38.1000 0.3 . 1 . . . . . 29 MET CB . 27739 1 163 . 1 1 29 29 MET N N 15 125.3980 0.4 . 1 . . . . . 29 MET N . 27739 1 164 . 1 1 30 30 LEU H H 1 8.3470 0.02 . 1 . . . . . 30 LEU H . 27739 1 165 . 1 1 30 30 LEU HA H 1 4.7700 0.02 . 1 . . . . . 30 LEU HA . 27739 1 166 . 1 1 30 30 LEU C C 13 178.9900 0.3 . 1 . . . . . 30 LEU C . 27739 1 167 . 1 1 30 30 LEU CA C 13 54.2000 0.3 . 1 . . . . . 30 LEU CA . 27739 1 168 . 1 1 30 30 LEU CB C 13 41.9000 0.3 . 1 . . . . . 30 LEU CB . 27739 1 169 . 1 1 30 30 LEU N N 15 119.4090 0.4 . 1 . . . . . 30 LEU N . 27739 1 170 . 1 1 31 31 GLU H H 1 8.8400 0.02 . 1 . . . . . 31 GLU H . 27739 1 171 . 1 1 31 31 GLU HA H 1 3.7530 0.02 . 1 . . . . . 31 GLU HA . 27739 1 172 . 1 1 31 31 GLU C C 13 176.3370 0.3 . 1 . . . . . 31 GLU C . 27739 1 173 . 1 1 31 31 GLU CA C 13 59.6000 0.3 . 1 . . . . . 31 GLU CA . 27739 1 174 . 1 1 31 31 GLU CB C 13 30.2000 0.3 . 1 . . . . . 31 GLU CB . 27739 1 175 . 1 1 31 31 GLU N N 15 120.4320 0.4 . 1 . . . . . 31 GLU N . 27739 1 176 . 1 1 32 32 ASP H H 1 7.8200 0.02 . 1 . . . . . 32 ASP H . 27739 1 177 . 1 1 32 32 ASP HA H 1 4.3800 0.02 . 1 . . . . . 32 ASP HA . 27739 1 178 . 1 1 32 32 ASP C C 13 177.0740 0.3 . 1 . . . . . 32 ASP C . 27739 1 179 . 1 1 32 32 ASP CA C 13 53.6000 0.3 . 1 . . . . . 32 ASP CA . 27739 1 180 . 1 1 32 32 ASP CB C 13 40.3000 0.3 . 1 . . . . . 32 ASP CB . 27739 1 181 . 1 1 32 32 ASP N N 15 115.2830 0.4 . 1 . . . . . 32 ASP N . 27739 1 182 . 1 1 33 33 GLY H H 1 8.2100 0.02 . 1 . . . . . 33 GLY H . 27739 1 183 . 1 1 33 33 GLY HA3 H 1 3.6200 0.02 . 1 . . . . . 33 GLY HA3 . 27739 1 184 . 1 1 33 33 GLY C C 13 174.1510 0.3 . 1 . . . . . 33 GLY C . 27739 1 185 . 1 1 33 33 GLY CA C 13 44.9000 0.3 . 1 . . . . . 33 GLY CA . 27739 1 186 . 1 1 33 33 GLY N N 15 108.3800 0.4 . 1 . . . . . 33 GLY N . 27739 1 187 . 1 1 34 34 LYS H H 1 7.7920 0.02 . 1 . . . . . 34 LYS H . 27739 1 188 . 1 1 34 34 LYS HA H 1 4.0900 0.02 . 1 . . . . . 34 LYS HA . 27739 1 189 . 1 1 34 34 LYS C C 13 176.2800 0.3 . 1 . . . . . 34 LYS C . 27739 1 190 . 1 1 34 34 LYS CA C 13 57.2000 0.3 . 1 . . . . . 34 LYS CA . 27739 1 191 . 1 1 34 34 LYS CB C 13 33.0000 0.3 . 1 . . . . . 34 LYS CB . 27739 1 192 . 1 1 34 34 LYS N N 15 121.6550 0.4 . 1 . . . . . 34 LYS N . 27739 1 193 . 1 1 35 35 LYS H H 1 8.5270 0.02 . 1 . . . . . 35 LYS H . 27739 1 194 . 1 1 35 35 LYS HA H 1 4.4400 0.02 . 1 . . . . . 35 LYS HA . 27739 1 195 . 1 1 35 35 LYS C C 13 176.5895 0.3 . 1 . . . . . 35 LYS C . 27739 1 196 . 1 1 35 35 LYS CA C 13 56.7000 0.3 . 1 . . . . . 35 LYS CA . 27739 1 197 . 1 1 35 35 LYS CB C 13 33.5000 0.3 . 1 . . . . . 35 LYS CB . 27739 1 198 . 1 1 35 35 LYS N N 15 128.1450 0.4 . 1 . . . . . 35 LYS N . 27739 1 199 . 1 1 36 36 PHE H H 1 8.4300 0.02 . 1 . . . . . 36 PHE H . 27739 1 200 . 1 1 36 36 PHE HA H 1 5.1000 0.02 . 1 . . . . . 36 PHE HA . 27739 1 201 . 1 1 36 36 PHE C C 13 174.7040 0.3 . 1 . . . . . 36 PHE C . 27739 1 202 . 1 1 36 36 PHE CA C 13 56.2000 0.3 . 1 . . . . . 36 PHE CA . 27739 1 203 . 1 1 36 36 PHE CB C 13 41.4000 0.3 . 1 . . . . . 36 PHE CB . 27739 1 204 . 1 1 36 36 PHE N N 15 121.3000 0.4 . 1 . . . . . 36 PHE N . 27739 1 205 . 1 1 37 37 ASP H H 1 6.9380 0.02 . 1 . . . . . 37 ASP H . 27739 1 206 . 1 1 37 37 ASP HA H 1 4.8400 0.02 . 1 . . . . . 37 ASP HA . 27739 1 207 . 1 1 37 37 ASP C C 13 175.0340 0.3 . 1 . . . . . 37 ASP C . 27739 1 208 . 1 1 37 37 ASP CA C 13 54.5000 0.3 . 1 . . . . . 37 ASP CA . 27739 1 209 . 1 1 37 37 ASP CB C 13 44.3000 0.3 . 1 . . . . . 37 ASP CB . 27739 1 210 . 1 1 37 37 ASP N N 15 118.3530 0.4 . 1 . . . . . 37 ASP N . 27739 1 211 . 1 1 38 38 SER H H 1 8.4150 0.02 . 1 . . . . . 38 SER H . 27739 1 212 . 1 1 38 38 SER HA H 1 4.8100 0.02 . 1 . . . . . 38 SER HA . 27739 1 213 . 1 1 38 38 SER C C 13 175.4460 0.3 . 1 . . . . . 38 SER C . 27739 1 214 . 1 1 38 38 SER CA C 13 57.1000 0.3 . 1 . . . . . 38 SER CA . 27739 1 215 . 1 1 38 38 SER CB C 13 65.5000 0.3 . 1 . . . . . 38 SER CB . 27739 1 216 . 1 1 38 38 SER N N 15 118.8970 0.4 . 1 . . . . . 38 SER N . 27739 1 217 . 1 1 39 39 SER H H 1 8.3530 0.02 . 1 . . . . . 39 SER H . 27739 1 218 . 1 1 39 39 SER HA H 1 3.9600 0.02 . 1 . . . . . 39 SER HA . 27739 1 219 . 1 1 39 39 SER C C 13 176.9610 0.3 . 1 . . . . . 39 SER C . 27739 1 220 . 1 1 39 39 SER CA C 13 61.7000 0.3 . 1 . . . . . 39 SER CA . 27739 1 221 . 1 1 39 39 SER CB C 13 61.8900 0.3 . 1 . . . . . 39 SER CB . 27739 1 222 . 1 1 39 39 SER N N 15 125.3480 0.4 . 1 . . . . . 39 SER N . 27739 1 223 . 1 1 40 40 ARG H H 1 7.7430 0.02 . 1 . . . . . 40 ARG H . 27739 1 224 . 1 1 40 40 ARG HA H 1 3.5500 0.02 . 1 . . . . . 40 ARG HA . 27739 1 225 . 1 1 40 40 ARG C C 13 179.9180 0.3 . 1 . . . . . 40 ARG C . 27739 1 226 . 1 1 40 40 ARG CA C 13 58.9000 0.3 . 1 . . . . . 40 ARG CA . 27739 1 227 . 1 1 40 40 ARG CB C 13 29.1000 0.3 . 1 . . . . . 40 ARG CB . 27739 1 228 . 1 1 40 40 ARG N N 15 123.6650 0.4 . 1 . . . . . 40 ARG N . 27739 1 229 . 1 1 41 41 ASP H H 1 7.0220 0.02 . 1 . . . . . 41 ASP H . 27739 1 230 . 1 1 41 41 ASP HA H 1 4.2800 0.02 . 1 . . . . . 41 ASP HA . 27739 1 231 . 1 1 41 41 ASP C C 13 176.6190 0.3 . 1 . . . . . 41 ASP C . 27739 1 232 . 1 1 41 41 ASP CA C 13 56.6000 0.3 . 1 . . . . . 41 ASP CA . 27739 1 233 . 1 1 41 41 ASP CB C 13 40.5000 0.3 . 1 . . . . . 41 ASP CB . 27739 1 234 . 1 1 41 41 ASP N N 15 118.5760 0.4 . 1 . . . . . 41 ASP N . 27739 1 235 . 1 1 42 42 ARG H H 1 6.6750 0.02 . 1 . . . . . 42 ARG H . 27739 1 236 . 1 1 42 42 ARG HA H 1 4.4700 0.02 . 1 . . . . . 42 ARG HA . 27739 1 237 . 1 1 42 42 ARG C C 13 175.0920 0.3 . 1 . . . . . 42 ARG C . 27739 1 238 . 1 1 42 42 ARG CA C 13 55.7000 0.3 . 1 . . . . . 42 ARG CA . 27739 1 239 . 1 1 42 42 ARG CB C 13 31.4000 0.3 . 1 . . . . . 42 ARG CB . 27739 1 240 . 1 1 42 42 ARG N N 15 113.3900 0.4 . 1 . . . . . 42 ARG N . 27739 1 241 . 1 1 43 43 ASN H H 1 7.6950 0.02 . 1 . . . . . 43 ASN H . 27739 1 242 . 1 1 43 43 ASN HA H 1 4.3700 0.02 . 1 . . . . . 43 ASN HA . 27739 1 243 . 1 1 43 43 ASN C C 13 174.1320 0.3 . 1 . . . . . 43 ASN C . 27739 1 244 . 1 1 43 43 ASN CA C 13 54.0000 0.3 . 1 . . . . . 43 ASN CA . 27739 1 245 . 1 1 43 43 ASN CB C 13 38.0000 0.3 . 1 . . . . . 43 ASN CB . 27739 1 246 . 1 1 43 43 ASN N N 15 116.5110 0.4 . 1 . . . . . 43 ASN N . 27739 1 247 . 1 1 44 44 LYS H H 1 7.3830 0.02 . 1 . . . . . 44 LYS H . 27739 1 248 . 1 1 44 44 LYS HA H 1 4.9000 0.02 . 1 . . . . . 44 LYS HA . 27739 1 249 . 1 1 44 44 LYS C C 13 172.0034 0.3 . 1 . . . . . 44 LYS C . 27739 1 250 . 1 1 44 44 LYS CA C 13 53.3500 0.3 . 1 . . . . . 44 LYS CA . 27739 1 251 . 1 1 44 44 LYS CB C 13 35.8600 0.3 . 1 . . . . . 44 LYS CB . 27739 1 252 . 1 1 44 44 LYS N N 15 115.2980 0.4 . 1 . . . . . 44 LYS N . 27739 1 253 . 1 1 45 45 PRO HA H 1 3.9700 0.02 . 1 . . . . . 45 PRO HA . 27739 1 254 . 1 1 45 45 PRO C C 13 174.7430 0.3 . 1 . . . . . 45 PRO C . 27739 1 255 . 1 1 45 45 PRO CA C 13 63.1000 0.3 . 1 . . . . . 45 PRO CA . 27739 1 256 . 1 1 46 46 PHE H H 1 9.0840 0.02 . 1 . . . . . 46 PHE H . 27739 1 257 . 1 1 46 46 PHE HA H 1 4.8900 0.02 . 1 . . . . . 46 PHE HA . 27739 1 258 . 1 1 46 46 PHE C C 13 172.7750 0.3 . 1 . . . . . 46 PHE C . 27739 1 259 . 1 1 46 46 PHE CA C 13 56.9000 0.3 . 1 . . . . . 46 PHE CA . 27739 1 260 . 1 1 46 46 PHE CB C 13 42.4000 0.3 . 1 . . . . . 46 PHE CB . 27739 1 261 . 1 1 46 46 PHE N N 15 124.1680 0.4 . 1 . . . . . 46 PHE N . 27739 1 262 . 1 1 47 47 LYS H H 1 7.2040 0.02 . 1 . . . . . 47 LYS H . 27739 1 263 . 1 1 47 47 LYS HA H 1 5.5500 0.02 . 1 . . . . . 47 LYS HA . 27739 1 264 . 1 1 47 47 LYS C C 13 174.3520 0.3 . 1 . . . . . 47 LYS C . 27739 1 265 . 1 1 47 47 LYS CA C 13 54.0000 0.3 . 1 . . . . . 47 LYS CA . 27739 1 266 . 1 1 47 47 LYS CB C 13 35.8000 0.3 . 1 . . . . . 47 LYS CB . 27739 1 267 . 1 1 47 47 LYS N N 15 124.8210 0.4 . 1 . . . . . 47 LYS N . 27739 1 268 . 1 1 48 48 PHE H H 1 8.0090 0.02 . 1 . . . . . 48 PHE H . 27739 1 269 . 1 1 48 48 PHE HA H 1 4.6500 0.02 . 1 . . . . . 48 PHE HA . 27739 1 270 . 1 1 48 48 PHE C C 13 171.2890 0.3 . 1 . . . . . 48 PHE C . 27739 1 271 . 1 1 48 48 PHE CA C 13 55.4000 0.3 . 1 . . . . . 48 PHE CA . 27739 1 272 . 1 1 48 48 PHE CB C 13 41.9000 0.3 . 1 . . . . . 48 PHE CB . 27739 1 273 . 1 1 48 48 PHE N N 15 116.1300 0.4 . 1 . . . . . 48 PHE N . 27739 1 274 . 1 1 49 49 MET H H 1 9.0640 0.02 . 1 . . . . . 49 MET H . 27739 1 275 . 1 1 49 49 MET HA H 1 4.6400 0.02 . 1 . . . . . 49 MET HA . 27739 1 276 . 1 1 49 49 MET C C 13 175.9650 0.3 . 1 . . . . . 49 MET C . 27739 1 277 . 1 1 49 49 MET CA C 13 54.3000 0.3 . 1 . . . . . 49 MET CA . 27739 1 278 . 1 1 49 49 MET CB C 13 34.5000 0.3 . 1 . . . . . 49 MET CB . 27739 1 279 . 1 1 49 49 MET N N 15 122.8810 0.4 . 1 . . . . . 49 MET N . 27739 1 280 . 1 1 50 50 LEU H H 1 8.3150 0.02 . 1 . . . . . 50 LEU H . 27739 1 281 . 1 1 50 50 LEU HA H 1 4.2400 0.02 . 1 . . . . . 50 LEU HA . 27739 1 282 . 1 1 50 50 LEU C C 13 177.9670 0.3 . 1 . . . . . 50 LEU C . 27739 1 283 . 1 1 50 50 LEU CA C 13 56.8000 0.3 . 1 . . . . . 50 LEU CA . 27739 1 284 . 1 1 50 50 LEU CB C 13 42.4000 0.3 . 1 . . . . . 50 LEU CB . 27739 1 285 . 1 1 50 50 LEU N N 15 130.8260 0.4 . 1 . . . . . 50 LEU N . 27739 1 286 . 1 1 51 51 GLY H H 1 10.6730 0.02 . 1 . . . . . 51 GLY H . 27739 1 287 . 1 1 51 51 GLY HA2 H 1 4.2400 0.02 . 1 . . . . . 51 GLY HA2 . 27739 1 288 . 1 1 51 51 GLY HA3 H 1 3.7800 0.02 . 1 . . . . . 51 GLY HA3 . 27739 1 289 . 1 1 51 51 GLY C C 13 174.5440 0.3 . 1 . . . . . 51 GLY C . 27739 1 290 . 1 1 51 51 GLY CA C 13 45.6000 0.3 . 1 . . . . . 51 GLY CA . 27739 1 291 . 1 1 51 51 GLY N N 15 118.8740 0.4 . 1 . . . . . 51 GLY N . 27739 1 292 . 1 1 52 52 LYS H H 1 7.6120 0.02 . 1 . . . . . 52 LYS H . 27739 1 293 . 1 1 52 52 LYS HA H 1 4.4000 0.02 . 1 . . . . . 52 LYS HA . 27739 1 294 . 1 1 52 52 LYS C C 13 175.4040 0.3 . 1 . . . . . 52 LYS C . 27739 1 295 . 1 1 52 52 LYS CA C 13 55.1000 0.3 . 1 . . . . . 52 LYS CA . 27739 1 296 . 1 1 52 52 LYS CB C 13 33.7000 0.3 . 1 . . . . . 52 LYS CB . 27739 1 297 . 1 1 52 52 LYS N N 15 119.6550 0.4 . 1 . . . . . 52 LYS N . 27739 1 298 . 1 1 53 53 GLN H H 1 8.9070 0.02 . 1 . . . . . 53 GLN H . 27739 1 299 . 1 1 53 53 GLN HA H 1 4.0200 0.02 . 1 . . . . . 53 GLN HA . 27739 1 300 . 1 1 53 53 GLN C C 13 175.8576 0.3 . 1 . . . . . 53 GLN C . 27739 1 301 . 1 1 53 53 GLN CA C 13 57.1400 0.3 . 1 . . . . . 53 GLN CA . 27739 1 302 . 1 1 53 53 GLN CB C 13 26.8077 0.3 . 1 . . . . . 53 GLN CB . 27739 1 303 . 1 1 53 53 GLN N N 15 116.1200 0.4 . 1 . . . . . 53 GLN N . 27739 1 304 . 1 1 54 54 GLU H H 1 9.1440 0.02 . 1 . . . . . 54 GLU H . 27739 1 305 . 1 1 54 54 GLU HA H 1 4.2700 0.02 . 1 . . . . . 54 GLU HA . 27739 1 306 . 1 1 54 54 GLU N N 15 116.9450 0.4 . 1 . . . . . 54 GLU N . 27739 1 307 . 1 1 55 55 VAL HA H 1 4.8300 0.02 . 1 . . . . . 55 VAL HA . 27739 1 308 . 1 1 55 55 VAL C C 13 175.4579 0.3 . 1 . . . . . 55 VAL C . 27739 1 309 . 1 1 55 55 VAL CA C 13 57.3000 0.3 . 1 . . . . . 55 VAL CA . 27739 1 310 . 1 1 55 55 VAL CB C 13 36.9250 0.3 . 1 . . . . . 55 VAL CB . 27739 1 311 . 1 1 56 56 ILE H H 1 6.8980 0.02 . 1 . . . . . 56 ILE H . 27739 1 312 . 1 1 56 56 ILE HA H 1 3.9300 0.02 . 1 . . . . . 56 ILE HA . 27739 1 313 . 1 1 56 56 ILE C C 13 177.0900 0.3 . 1 . . . . . 56 ILE C . 27739 1 314 . 1 1 56 56 ILE CA C 13 61.7000 0.3 . 1 . . . . . 56 ILE CA . 27739 1 315 . 1 1 56 56 ILE CB C 13 38.6000 0.3 . 1 . . . . . 56 ILE CB . 27739 1 316 . 1 1 56 56 ILE N N 15 109.4000 0.4 . 1 . . . . . 56 ILE N . 27739 1 317 . 1 1 57 57 ARG H H 1 8.7790 0.02 . 1 . . . . . 57 ARG H . 27739 1 318 . 1 1 57 57 ARG HA H 1 3.9800 0.02 . 1 . . . . . 57 ARG HA . 27739 1 319 . 1 1 57 57 ARG C C 13 179.2270 0.3 . 1 . . . . . 57 ARG C . 27739 1 320 . 1 1 57 57 ARG CA C 13 60.0000 0.3 . 1 . . . . . 57 ARG CA . 27739 1 321 . 1 1 57 57 ARG CB C 13 31.0000 0.3 . 1 . . . . . 57 ARG CB . 27739 1 322 . 1 1 57 57 ARG N N 15 125.7000 0.4 . 1 . . . . . 57 ARG N . 27739 1 323 . 1 1 58 58 GLY H H 1 9.8150 0.02 . 1 . . . . . 58 GLY H . 27739 1 324 . 1 1 58 58 GLY HA3 H 1 3.9300 0.02 . 1 . . . . . 58 GLY HA3 . 27739 1 325 . 1 1 58 58 GLY C C 13 175.9630 0.3 . 1 . . . . . 58 GLY C . 27739 1 326 . 1 1 58 58 GLY CA C 13 47.7000 0.3 . 1 . . . . . 58 GLY CA . 27739 1 327 . 1 1 58 58 GLY N N 15 101.7220 0.4 . 1 . . . . . 58 GLY N . 27739 1 328 . 1 1 59 59 TRP H H 1 7.7040 0.02 . 1 . . . . . 59 TRP H . 27739 1 329 . 1 1 59 59 TRP HA H 1 3.9800 0.02 . 1 . . . . . 59 TRP HA . 27739 1 330 . 1 1 59 59 TRP C C 13 177.0570 0.3 . 1 . . . . . 59 TRP C . 27739 1 331 . 1 1 59 59 TRP CA C 13 62.4000 0.3 . 1 . . . . . 59 TRP CA . 27739 1 332 . 1 1 59 59 TRP CB C 13 28.3000 0.3 . 1 . . . . . 59 TRP CB . 27739 1 333 . 1 1 59 59 TRP N N 15 119.3750 0.4 . 1 . . . . . 59 TRP N . 27739 1 334 . 1 1 60 60 GLU H H 1 7.2690 0.02 . 1 . . . . . 60 GLU H . 27739 1 335 . 1 1 60 60 GLU HA H 1 4.1200 0.02 . 1 . . . . . 60 GLU HA . 27739 1 336 . 1 1 60 60 GLU C C 13 178.6830 0.3 . 1 . . . . . 60 GLU C . 27739 1 337 . 1 1 60 60 GLU CA C 13 60.3000 0.3 . 1 . . . . . 60 GLU CA . 27739 1 338 . 1 1 60 60 GLU CB C 13 30.1000 0.3 . 1 . . . . . 60 GLU CB . 27739 1 339 . 1 1 60 60 GLU N N 15 119.1980 0.4 . 1 . . . . . 60 GLU N . 27739 1 340 . 1 1 61 61 GLU H H 1 8.1020 0.02 . 1 . . . . . 61 GLU H . 27739 1 341 . 1 1 61 61 GLU HA H 1 4.1900 0.02 . 1 . . . . . 61 GLU HA . 27739 1 342 . 1 1 61 61 GLU C C 13 179.1150 0.3 . 1 . . . . . 61 GLU C . 27739 1 343 . 1 1 61 61 GLU CA C 13 58.2000 0.3 . 1 . . . . . 61 GLU CA . 27739 1 344 . 1 1 61 61 GLU CB C 13 30.6000 0.3 . 1 . . . . . 61 GLU CB . 27739 1 345 . 1 1 61 61 GLU N N 15 112.2560 0.4 . 1 . . . . . 61 GLU N . 27739 1 346 . 1 1 62 62 GLY H H 1 7.7130 0.02 . 1 . . . . . 62 GLY H . 27739 1 347 . 1 1 62 62 GLY HA3 H 1 3.6630 0.02 . 1 . . . . . 62 GLY HA3 . 27739 1 348 . 1 1 62 62 GLY C C 13 174.5060 0.3 . 1 . . . . . 62 GLY C . 27739 1 349 . 1 1 62 62 GLY CA C 13 47.0000 0.3 . 1 . . . . . 62 GLY CA . 27739 1 350 . 1 1 62 62 GLY N N 15 107.3370 0.4 . 1 . . . . . 62 GLY N . 27739 1 351 . 1 1 63 63 VAL H H 1 8.6960 0.02 . 1 . . . . . 63 VAL H . 27739 1 352 . 1 1 63 63 VAL HA H 1 3.6600 0.02 . 1 . . . . . 63 VAL HA . 27739 1 353 . 1 1 63 63 VAL C C 13 177.1490 0.3 . 1 . . . . . 63 VAL C . 27739 1 354 . 1 1 63 63 VAL CA C 13 65.7000 0.3 . 1 . . . . . 63 VAL CA . 27739 1 355 . 1 1 63 63 VAL CB C 13 31.2000 0.3 . 1 . . . . . 63 VAL CB . 27739 1 356 . 1 1 63 63 VAL N N 15 120.7430 0.4 . 1 . . . . . 63 VAL N . 27739 1 357 . 1 1 64 64 ALA H H 1 6.4750 0.02 . 1 . . . . . 64 ALA H . 27739 1 358 . 1 1 64 64 ALA HA H 1 3.9900 0.02 . 1 . . . . . 64 ALA HA . 27739 1 359 . 1 1 64 64 ALA C C 13 177.5400 0.3 . 1 . . . . . 64 ALA C . 27739 1 360 . 1 1 64 64 ALA CA C 13 54.5000 0.3 . 1 . . . . . 64 ALA CA . 27739 1 361 . 1 1 64 64 ALA CB C 13 19.4000 0.3 . 1 . . . . . 64 ALA CB . 27739 1 362 . 1 1 64 64 ALA N N 15 115.4580 0.4 . 1 . . . . . 64 ALA N . 27739 1 363 . 1 1 65 65 GLN H H 1 6.9760 0.02 . 1 . . . . . 65 GLN H . 27739 1 364 . 1 1 65 65 GLN HA H 1 4.2800 0.02 . 1 . . . . . 65 GLN HA . 27739 1 365 . 1 1 65 65 GLN C C 13 175.5069 0.3 . 1 . . . . . 65 GLN C . 27739 1 366 . 1 1 65 65 GLN CA C 13 55.6700 0.3 . 1 . . . . . 65 GLN CA . 27739 1 367 . 1 1 65 65 GLN CB C 13 30.3000 0.3 . 1 . . . . . 65 GLN CB . 27739 1 368 . 1 1 65 65 GLN N N 15 111.7560 0.4 . 1 . . . . . 65 GLN N . 27739 1 369 . 1 1 66 66 MET H H 1 7.7900 0.02 . 1 . . . . . 66 MET H . 27739 1 370 . 1 1 66 66 MET HA H 1 4.7500 0.02 . 1 . . . . . 66 MET HA . 27739 1 371 . 1 1 66 66 MET C C 13 172.5770 0.3 . 1 . . . . . 66 MET C . 27739 1 372 . 1 1 66 66 MET CA C 13 55.2000 0.3 . 1 . . . . . 66 MET CA . 27739 1 373 . 1 1 66 66 MET CB C 13 35.7000 0.3 . 1 . . . . . 66 MET CB . 27739 1 374 . 1 1 66 66 MET N N 15 121.8000 0.4 . 1 . . . . . 66 MET N . 27739 1 375 . 1 1 67 67 SER H H 1 8.1240 0.02 . 1 . . . . . 67 SER H . 27739 1 376 . 1 1 67 67 SER HA H 1 4.7800 0.02 . 1 . . . . . 67 SER HA . 27739 1 377 . 1 1 67 67 SER C C 13 176.2080 0.3 . 1 . . . . . 67 SER C . 27739 1 378 . 1 1 67 67 SER CA C 13 54.5000 0.3 . 1 . . . . . 67 SER CA . 27739 1 379 . 1 1 67 67 SER CB C 13 66.3000 0.3 . 1 . . . . . 67 SER CB . 27739 1 380 . 1 1 67 67 SER N N 15 107.7230 0.4 . 1 . . . . . 67 SER N . 27739 1 381 . 1 1 68 68 VAL H H 1 7.6300 0.02 . 1 . . . . . 68 VAL H . 27739 1 382 . 1 1 68 68 VAL HA H 1 3.0800 0.02 . 1 . . . . . 68 VAL HA . 27739 1 383 . 1 1 68 68 VAL C C 13 176.2980 0.3 . 1 . . . . . 68 VAL C . 27739 1 384 . 1 1 68 68 VAL CA C 13 67.0000 0.3 . 1 . . . . . 68 VAL CA . 27739 1 385 . 1 1 68 68 VAL CB C 13 31.9000 0.3 . 1 . . . . . 68 VAL CB . 27739 1 386 . 1 1 68 68 VAL N N 15 119.2460 0.4 . 1 . . . . . 68 VAL N . 27739 1 387 . 1 1 69 69 GLY H H 1 8.7490 0.02 . 1 . . . . . 69 GLY H . 27739 1 388 . 1 1 69 69 GLY C C 13 173.8450 0.3 . 1 . . . . . 69 GLY C . 27739 1 389 . 1 1 69 69 GLY CA C 13 44.4000 0.3 . 1 . . . . . 69 GLY CA . 27739 1 390 . 1 1 69 69 GLY N N 15 116.7860 0.4 . 1 . . . . . 69 GLY N . 27739 1 391 . 1 1 70 70 GLN H H 1 8.5500 0.02 . 1 . . . . . 70 GLN H . 27739 1 392 . 1 1 70 70 GLN HA H 1 3.9900 0.02 . 1 . . . . . 70 GLN HA . 27739 1 393 . 1 1 70 70 GLN C C 13 173.6020 0.3 . 1 . . . . . 70 GLN C . 27739 1 394 . 1 1 70 70 GLN CA C 13 55.8000 0.3 . 1 . . . . . 70 GLN CA . 27739 1 395 . 1 1 70 70 GLN CB C 13 30.8000 0.3 . 1 . . . . . 70 GLN CB . 27739 1 396 . 1 1 70 70 GLN N N 15 123.1220 0.4 . 1 . . . . . 70 GLN N . 27739 1 397 . 1 1 71 71 ARG H H 1 8.7500 0.02 . 1 . . . . . 71 ARG H . 27739 1 398 . 1 1 71 71 ARG HA H 1 5.6300 0.02 . 1 . . . . . 71 ARG HA . 27739 1 399 . 1 1 71 71 ARG C C 13 175.5220 0.3 . 1 . . . . . 71 ARG C . 27739 1 400 . 1 1 71 71 ARG CA C 13 53.9000 0.3 . 1 . . . . . 71 ARG CA . 27739 1 401 . 1 1 71 71 ARG CB C 13 34.1000 0.3 . 1 . . . . . 71 ARG CB . 27739 1 402 . 1 1 71 71 ARG N N 15 124.8000 0.4 . 1 . . . . . 71 ARG N . 27739 1 403 . 1 1 72 72 ALA H H 1 9.8740 0.02 . 1 . . . . . 72 ALA H . 27739 1 404 . 1 1 72 72 ALA HA H 1 5.0900 0.02 . 1 . . . . . 72 ALA HA . 27739 1 405 . 1 1 72 72 ALA C C 13 173.0620 0.3 . 1 . . . . . 72 ALA C . 27739 1 406 . 1 1 72 72 ALA CA C 13 51.0100 0.3 . 1 . . . . . 72 ALA CA . 27739 1 407 . 1 1 72 72 ALA CB C 13 23.9000 0.3 . 1 . . . . . 72 ALA CB . 27739 1 408 . 1 1 72 72 ALA N N 15 131.1080 0.4 . 1 . . . . . 72 ALA N . 27739 1 409 . 1 1 73 73 LYS H H 1 9.1690 0.02 . 1 . . . . . 73 LYS H . 27739 1 410 . 1 1 73 73 LYS HA H 1 5.1700 0.02 . 1 . . . . . 73 LYS HA . 27739 1 411 . 1 1 73 73 LYS C C 13 175.9580 0.3 . 1 . . . . . 73 LYS C . 27739 1 412 . 1 1 73 73 LYS CA C 13 54.8000 0.3 . 1 . . . . . 73 LYS CA . 27739 1 413 . 1 1 73 73 LYS CB C 13 34.8000 0.3 . 1 . . . . . 73 LYS CB . 27739 1 414 . 1 1 73 73 LYS N N 15 120.5400 0.4 . 1 . . . . . 73 LYS N . 27739 1 415 . 1 1 74 74 LEU H H 1 9.9080 0.02 . 1 . . . . . 74 LEU H . 27739 1 416 . 1 1 74 74 LEU HA H 1 5.3700 0.02 . 1 . . . . . 74 LEU HA . 27739 1 417 . 1 1 74 74 LEU C C 13 176.0900 0.3 . 1 . . . . . 74 LEU C . 27739 1 418 . 1 1 74 74 LEU CA C 13 53.5000 0.3 . 1 . . . . . 74 LEU CA . 27739 1 419 . 1 1 74 74 LEU CB C 13 44.1000 0.3 . 1 . . . . . 74 LEU CB . 27739 1 420 . 1 1 74 74 LEU N N 15 130.3510 0.4 . 1 . . . . . 74 LEU N . 27739 1 421 . 1 1 75 75 THR H H 1 8.8050 0.02 . 1 . . . . . 75 THR H . 27739 1 422 . 1 1 75 75 THR HA H 1 5.0400 0.02 . 1 . . . . . 75 THR HA . 27739 1 423 . 1 1 75 75 THR C C 13 175.0900 0.3 . 1 . . . . . 75 THR C . 27739 1 424 . 1 1 75 75 THR CA C 13 63.3000 0.3 . 1 . . . . . 75 THR CA . 27739 1 425 . 1 1 75 75 THR CB C 13 69.0000 0.3 . 1 . . . . . 75 THR CB . 27739 1 426 . 1 1 75 75 THR N N 15 121.9540 0.4 . 1 . . . . . 75 THR N . 27739 1 427 . 1 1 76 76 ILE H H 1 9.8750 0.02 . 1 . . . . . 76 ILE H . 27739 1 428 . 1 1 76 76 ILE HA H 1 4.7300 0.02 . 1 . . . . . 76 ILE HA . 27739 1 429 . 1 1 76 76 ILE C C 13 174.0510 0.3 . 1 . . . . . 76 ILE C . 27739 1 430 . 1 1 76 76 ILE CA C 13 60.9000 0.3 . 1 . . . . . 76 ILE CA . 27739 1 431 . 1 1 76 76 ILE CB C 13 41.8000 0.3 . 1 . . . . . 76 ILE CB . 27739 1 432 . 1 1 76 76 ILE N N 15 129.3710 0.4 . 1 . . . . . 76 ILE N . 27739 1 433 . 1 1 77 77 SER H H 1 8.6480 0.02 . 1 . . . . . 77 SER H . 27739 1 434 . 1 1 77 77 SER HA H 1 4.7200 0.02 . 1 . . . . . 77 SER HA . 27739 1 435 . 1 1 77 77 SER C C 13 174.0494 0.3 . 1 . . . . . 77 SER C . 27739 1 436 . 1 1 77 77 SER CA C 13 57.8000 0.3 . 1 . . . . . 77 SER CA . 27739 1 437 . 1 1 77 77 SER CB C 13 62.9000 0.3 . 1 . . . . . 77 SER CB . 27739 1 438 . 1 1 77 77 SER N N 15 123.3420 0.4 . 1 . . . . . 77 SER N . 27739 1 439 . 1 1 78 78 PRO HA H 1 4.4800 0.02 . 1 . . . . . 78 PRO HA . 27739 1 440 . 1 1 78 78 PRO C C 13 180.2440 0.3 . 1 . . . . . 78 PRO C . 27739 1 441 . 1 1 78 78 PRO CA C 13 66.0000 0.3 . 1 . . . . . 78 PRO CA . 27739 1 442 . 1 1 78 78 PRO CB C 13 31.3000 0.3 . 1 . . . . . 78 PRO CB . 27739 1 443 . 1 1 79 79 ASP H H 1 8.8430 0.02 . 1 . . . . . 79 ASP H . 27739 1 444 . 1 1 79 79 ASP HA H 1 4.4000 0.02 . 1 . . . . . 79 ASP HA . 27739 1 445 . 1 1 79 79 ASP C C 13 176.7110 0.3 . 1 . . . . . 79 ASP C . 27739 1 446 . 1 1 79 79 ASP CA C 13 56.1000 0.3 . 1 . . . . . 79 ASP CA . 27739 1 447 . 1 1 79 79 ASP CB C 13 39.7000 0.3 . 1 . . . . . 79 ASP CB . 27739 1 448 . 1 1 79 79 ASP N N 15 115.6070 0.4 . 1 . . . . . 79 ASP N . 27739 1 449 . 1 1 80 80 TYR H H 1 8.0840 0.02 . 1 . . . . . 80 TYR H . 27739 1 450 . 1 1 80 80 TYR HA H 1 4.4200 0.02 . 1 . . . . . 80 TYR HA . 27739 1 451 . 1 1 80 80 TYR C C 13 173.3560 0.3 . 1 . . . . . 80 TYR C . 27739 1 452 . 1 1 80 80 TYR CA C 13 57.5000 0.3 . 1 . . . . . 80 TYR CA . 27739 1 453 . 1 1 80 80 TYR CB C 13 39.3000 0.3 . 1 . . . . . 80 TYR CB . 27739 1 454 . 1 1 80 80 TYR N N 15 121.5510 0.4 . 1 . . . . . 80 TYR N . 27739 1 455 . 1 1 81 81 ALA H H 1 7.8300 0.02 . 1 . . . . . 81 ALA H . 27739 1 456 . 1 1 81 81 ALA HA H 1 4.3300 0.02 . 1 . . . . . 81 ALA HA . 27739 1 457 . 1 1 81 81 ALA C C 13 175.6840 0.3 . 1 . . . . . 81 ALA C . 27739 1 458 . 1 1 81 81 ALA CA C 13 51.8000 0.3 . 1 . . . . . 81 ALA CA . 27739 1 459 . 1 1 81 81 ALA CB C 13 19.4000 0.3 . 1 . . . . . 81 ALA CB . 27739 1 460 . 1 1 81 81 ALA N N 15 125.9190 0.4 . 1 . . . . . 81 ALA N . 27739 1 461 . 1 1 82 82 TYR H H 1 9.2240 0.02 . 1 . . . . . 82 TYR H . 27739 1 462 . 1 1 82 82 TYR HA H 1 4.2200 0.02 . 1 . . . . . 82 TYR HA . 27739 1 463 . 1 1 82 82 TYR C C 13 176.6020 0.3 . 1 . . . . . 82 TYR C . 27739 1 464 . 1 1 82 82 TYR CA C 13 59.1000 0.3 . 1 . . . . . 82 TYR CA . 27739 1 465 . 1 1 82 82 TYR CB C 13 38.0000 0.3 . 1 . . . . . 82 TYR CB . 27739 1 466 . 1 1 82 82 TYR N N 15 121.3420 0.4 . 1 . . . . . 82 TYR N . 27739 1 467 . 1 1 83 83 GLY H H 1 8.6030 0.02 . 1 . . . . . 83 GLY H . 27739 1 468 . 1 1 83 83 GLY C C 13 175.2923 0.3 . 1 . . . . . 83 GLY C . 27739 1 469 . 1 1 83 83 GLY CA C 13 47.0400 0.3 . 1 . . . . . 83 GLY CA . 27739 1 470 . 1 1 83 83 GLY N N 15 108.6910 0.4 . 1 . . . . . 83 GLY N . 27739 1 471 . 1 1 84 84 ALA H H 1 9.0351 0.02 . 1 . . . . . 84 ALA H . 27739 1 472 . 1 1 84 84 ALA HA H 1 3.2500 0.02 . 1 . . . . . 84 ALA HA . 27739 1 473 . 1 1 84 84 ALA C C 13 177.1170 0.3 . 1 . . . . . 84 ALA C . 27739 1 474 . 1 1 84 84 ALA CA C 13 53.5000 0.3 . 1 . . . . . 84 ALA CA . 27739 1 475 . 1 1 84 84 ALA CB C 13 19.6769 0.3 . 1 . . . . . 84 ALA CB . 27739 1 476 . 1 1 84 84 ALA N N 15 128.2774 0.4 . 1 . . . . . 84 ALA N . 27739 1 477 . 1 1 85 85 THR H H 1 7.8030 0.02 . 1 . . . . . 85 THR H . 27739 1 478 . 1 1 85 85 THR HA H 1 3.9900 0.02 . 1 . . . . . 85 THR HA . 27739 1 479 . 1 1 85 85 THR C C 13 177.2750 0.3 . 1 . . . . . 85 THR C . 27739 1 480 . 1 1 85 85 THR CA C 13 64.4000 0.3 . 1 . . . . . 85 THR CA . 27739 1 481 . 1 1 85 85 THR CB C 13 69.9000 0.3 . 1 . . . . . 85 THR CB . 27739 1 482 . 1 1 85 85 THR N N 15 109.8710 0.4 . 1 . . . . . 85 THR N . 27739 1 483 . 1 1 86 86 GLY H H 1 7.2930 0.02 . 1 . . . . . 86 GLY H . 27739 1 484 . 1 1 86 86 GLY C C 13 171.5900 0.3 . 1 . . . . . 86 GLY C . 27739 1 485 . 1 1 86 86 GLY CA C 13 44.9000 0.3 . 1 . . . . . 86 GLY CA . 27739 1 486 . 1 1 86 86 GLY N N 15 106.7290 0.4 . 1 . . . . . 86 GLY N . 27739 1 487 . 1 1 87 87 HIS H H 1 8.7460 0.02 . 1 . . . . . 87 HIS H . 27739 1 488 . 1 1 87 87 HIS HA H 1 4.8400 0.02 . 1 . . . . . 87 HIS HA . 27739 1 489 . 1 1 87 87 HIS C C 13 173.1288 0.3 . 1 . . . . . 87 HIS C . 27739 1 490 . 1 1 87 87 HIS CA C 13 54.3000 0.3 . 1 . . . . . 87 HIS CA . 27739 1 491 . 1 1 87 87 HIS CB C 13 32.4000 0.3 . 1 . . . . . 87 HIS CB . 27739 1 492 . 1 1 87 87 HIS N N 15 121.4750 0.4 . 1 . . . . . 87 HIS N . 27739 1 493 . 1 1 88 88 PRO HA H 1 4.0400 0.02 . 1 . . . . . 88 PRO HA . 27739 1 494 . 1 1 88 88 PRO C C 13 176.2420 0.3 . 1 . . . . . 88 PRO C . 27739 1 495 . 1 1 88 88 PRO CA C 13 64.9000 0.3 . 1 . . . . . 88 PRO CA . 27739 1 496 . 1 1 88 88 PRO CB C 13 32.3000 0.3 . 1 . . . . . 88 PRO CB . 27739 1 497 . 1 1 89 89 GLY H H 1 8.5470 0.02 . 1 . . . . . 89 GLY H . 27739 1 498 . 1 1 89 89 GLY HA2 H 1 4.1900 0.02 . 1 . . . . . 89 GLY HA2 . 27739 1 499 . 1 1 89 89 GLY HA3 H 1 3.5900 0.02 . 1 . . . . . 89 GLY HA3 . 27739 1 500 . 1 1 89 89 GLY C C 13 174.0670 0.3 . 1 . . . . . 89 GLY C . 27739 1 501 . 1 1 89 89 GLY CA C 13 45.3000 0.3 . 1 . . . . . 89 GLY CA . 27739 1 502 . 1 1 89 89 GLY N N 15 112.9640 0.4 . 1 . . . . . 89 GLY N . 27739 1 503 . 1 1 90 90 ILE H H 1 7.9550 0.02 . 1 . . . . . 90 ILE H . 27739 1 504 . 1 1 90 90 ILE HA H 1 4.2600 0.02 . 1 . . . . . 90 ILE HA . 27739 1 505 . 1 1 90 90 ILE C C 13 173.6050 0.3 . 1 . . . . . 90 ILE C . 27739 1 506 . 1 1 90 90 ILE CA C 13 63.2000 0.3 . 1 . . . . . 90 ILE CA . 27739 1 507 . 1 1 90 90 ILE CB C 13 42.6000 0.3 . 1 . . . . . 90 ILE CB . 27739 1 508 . 1 1 90 90 ILE N N 15 117.4290 0.4 . 1 . . . . . 90 ILE N . 27739 1 509 . 1 1 91 91 ILE H H 1 8.1060 0.02 . 1 . . . . . 91 ILE H . 27739 1 510 . 1 1 91 91 ILE HA H 1 4.5200 0.02 . 1 . . . . . 91 ILE HA . 27739 1 511 . 1 1 91 91 ILE C C 13 174.6290 0.3 . 1 . . . . . 91 ILE C . 27739 1 512 . 1 1 91 91 ILE CA C 13 55.2100 0.3 . 1 . . . . . 91 ILE CA . 27739 1 513 . 1 1 91 91 ILE CB C 13 39.6000 0.3 . 1 . . . . . 91 ILE CB . 27739 1 514 . 1 1 91 91 ILE N N 15 118.8840 0.4 . 1 . . . . . 91 ILE N . 27739 1 515 . 1 1 93 93 PRO HA H 1 3.5700 0.02 . 1 . . . . . 93 PRO HA . 27739 1 516 . 1 1 93 93 PRO C C 13 175.5800 0.3 . 1 . . . . . 93 PRO C . 27739 1 517 . 1 1 93 93 PRO CA C 13 63.6000 0.3 . 1 . . . . . 93 PRO CA . 27739 1 518 . 1 1 93 93 PRO CB C 13 33.6000 0.3 . 1 . . . . . 93 PRO CB . 27739 1 519 . 1 1 94 94 HIS H H 1 7.9480 0.02 . 1 . . . . . 94 HIS H . 27739 1 520 . 1 1 94 94 HIS HA H 1 3.7900 0.02 . 1 . . . . . 94 HIS HA . 27739 1 521 . 1 1 94 94 HIS C C 13 173.5820 0.3 . 1 . . . . . 94 HIS C . 27739 1 522 . 1 1 94 94 HIS CA C 13 57.0000 0.3 . 1 . . . . . 94 HIS CA . 27739 1 523 . 1 1 94 94 HIS CB C 13 28.1000 0.3 . 1 . . . . . 94 HIS CB . 27739 1 524 . 1 1 94 94 HIS N N 15 115.5900 0.4 . 1 . . . . . 94 HIS N . 27739 1 525 . 1 1 95 95 ALA H H 1 7.6600 0.02 . 1 . . . . . 95 ALA H . 27739 1 526 . 1 1 95 95 ALA HA H 1 4.4600 0.02 . 1 . . . . . 95 ALA HA . 27739 1 527 . 1 1 95 95 ALA C C 13 177.2430 0.3 . 1 . . . . . 95 ALA C . 27739 1 528 . 1 1 95 95 ALA CA C 13 52.7000 0.3 . 1 . . . . . 95 ALA CA . 27739 1 529 . 1 1 95 95 ALA CB C 13 21.0000 0.3 . 1 . . . . . 95 ALA CB . 27739 1 530 . 1 1 95 95 ALA N N 15 121.9700 0.4 . 1 . . . . . 95 ALA N . 27739 1 531 . 1 1 96 96 THR H H 1 8.4410 0.02 . 1 . . . . . 96 THR H . 27739 1 532 . 1 1 96 96 THR HA H 1 4.6700 0.02 . 1 . . . . . 96 THR HA . 27739 1 533 . 1 1 96 96 THR C C 13 173.5940 0.3 . 1 . . . . . 96 THR C . 27739 1 534 . 1 1 96 96 THR CA C 13 63.7000 0.3 . 1 . . . . . 96 THR CA . 27739 1 535 . 1 1 96 96 THR CB C 13 69.9000 0.3 . 1 . . . . . 96 THR CB . 27739 1 536 . 1 1 96 96 THR N N 15 123.2170 0.4 . 1 . . . . . 96 THR N . 27739 1 537 . 1 1 97 97 LEU H H 1 8.7380 0.02 . 1 . . . . . 97 LEU H . 27739 1 538 . 1 1 97 97 LEU HA H 1 5.0800 0.02 . 1 . . . . . 97 LEU HA . 27739 1 539 . 1 1 97 97 LEU C C 13 174.9090 0.3 . 1 . . . . . 97 LEU C . 27739 1 540 . 1 1 97 97 LEU CA C 13 52.8000 0.3 . 1 . . . . . 97 LEU CA . 27739 1 541 . 1 1 97 97 LEU CB C 13 46.9000 0.3 . 1 . . . . . 97 LEU CB . 27739 1 542 . 1 1 97 97 LEU N N 15 124.7230 0.4 . 1 . . . . . 97 LEU N . 27739 1 543 . 1 1 98 98 VAL H H 1 8.6700 0.02 . 1 . . . . . 98 VAL H . 27739 1 544 . 1 1 98 98 VAL HA H 1 5.2100 0.02 . 1 . . . . . 98 VAL HA . 27739 1 545 . 1 1 98 98 VAL C C 13 175.4010 0.3 . 1 . . . . . 98 VAL C . 27739 1 546 . 1 1 98 98 VAL CA C 13 60.6000 0.3 . 1 . . . . . 98 VAL CA . 27739 1 547 . 1 1 98 98 VAL CB C 13 34.6000 0.3 . 1 . . . . . 98 VAL CB . 27739 1 548 . 1 1 98 98 VAL N N 15 121.4030 0.4 . 1 . . . . . 98 VAL N . 27739 1 549 . 1 1 99 99 PHE H H 1 9.6180 0.02 . 1 . . . . . 99 PHE H . 27739 1 550 . 1 1 99 99 PHE HA H 1 5.9100 0.02 . 1 . . . . . 99 PHE HA . 27739 1 551 . 1 1 99 99 PHE C C 13 174.0830 0.3 . 1 . . . . . 99 PHE C . 27739 1 552 . 1 1 99 99 PHE CA C 13 55.1000 0.3 . 1 . . . . . 99 PHE CA . 27739 1 553 . 1 1 99 99 PHE CB C 13 43.8000 0.3 . 1 . . . . . 99 PHE CB . 27739 1 554 . 1 1 99 99 PHE N N 15 122.1520 0.4 . 1 . . . . . 99 PHE N . 27739 1 555 . 1 1 100 100 ASP H H 1 8.8880 0.02 . 1 . . . . . 100 ASP H . 27739 1 556 . 1 1 100 100 ASP HA H 1 5.1200 0.02 . 1 . . . . . 100 ASP HA . 27739 1 557 . 1 1 100 100 ASP C C 13 176.6120 0.3 . 1 . . . . . 100 ASP C . 27739 1 558 . 1 1 100 100 ASP CA C 13 52.8000 0.3 . 1 . . . . . 100 ASP CA . 27739 1 559 . 1 1 100 100 ASP CB C 13 42.8000 0.3 . 1 . . . . . 100 ASP CB . 27739 1 560 . 1 1 100 100 ASP N N 15 125.0240 0.4 . 1 . . . . . 100 ASP N . 27739 1 561 . 1 1 101 101 VAL H H 1 9.4590 0.02 . 1 . . . . . 101 VAL H . 27739 1 562 . 1 1 101 101 VAL HA H 1 4.9800 0.02 . 1 . . . . . 101 VAL HA . 27739 1 563 . 1 1 101 101 VAL C C 13 172.8210 0.3 . 1 . . . . . 101 VAL C . 27739 1 564 . 1 1 101 101 VAL CA C 13 61.3000 0.3 . 1 . . . . . 101 VAL CA . 27739 1 565 . 1 1 101 101 VAL CB C 13 35.7000 0.3 . 1 . . . . . 101 VAL CB . 27739 1 566 . 1 1 101 101 VAL N N 15 126.2080 0.4 . 1 . . . . . 101 VAL N . 27739 1 567 . 1 1 102 102 GLU H H 1 9.0690 0.02 . 1 . . . . . 102 GLU H . 27739 1 568 . 1 1 102 102 GLU HA H 1 5.3300 0.02 . 1 . . . . . 102 GLU HA . 27739 1 569 . 1 1 102 102 GLU C C 13 175.0520 0.3 . 1 . . . . . 102 GLU C . 27739 1 570 . 1 1 102 102 GLU CA C 13 53.9000 0.3 . 1 . . . . . 102 GLU CA . 27739 1 571 . 1 1 102 102 GLU CB C 13 34.1000 0.3 . 1 . . . . . 102 GLU CB . 27739 1 572 . 1 1 102 102 GLU N N 15 128.0060 0.4 . 1 . . . . . 102 GLU N . 27739 1 573 . 1 1 103 103 LEU H H 1 8.5620 0.02 . 1 . . . . . 103 LEU H . 27739 1 574 . 1 1 103 103 LEU HA H 1 4.6200 0.02 . 1 . . . . . 103 LEU HA . 27739 1 575 . 1 1 103 103 LEU C C 13 174.2100 0.3 . 1 . . . . . 103 LEU C . 27739 1 576 . 1 1 103 103 LEU CA C 13 54.4000 0.3 . 1 . . . . . 103 LEU CA . 27739 1 577 . 1 1 103 103 LEU CB C 13 41.7000 0.3 . 1 . . . . . 103 LEU CB . 27739 1 578 . 1 1 103 103 LEU N N 15 128.4070 0.4 . 1 . . . . . 103 LEU N . 27739 1 579 . 1 1 104 104 LEU H H 1 9.0080 0.02 . 1 . . . . . 104 LEU H . 27739 1 580 . 1 1 104 104 LEU HA H 1 4.1500 0.02 . 1 . . . . . 104 LEU HA . 27739 1 581 . 1 1 104 104 LEU C C 13 177.8900 0.3 . 1 . . . . . 104 LEU C . 27739 1 582 . 1 1 104 104 LEU CA C 13 57.3000 0.3 . 1 . . . . . 104 LEU CA . 27739 1 583 . 1 1 104 104 LEU CB C 13 43.2000 0.3 . 1 . . . . . 104 LEU CB . 27739 1 584 . 1 1 104 104 LEU N N 15 128.7990 0.4 . 1 . . . . . 104 LEU N . 27739 1 585 . 1 1 105 105 LYS H H 1 7.5920 0.02 . 1 . . . . . 105 LYS H . 27739 1 586 . 1 1 105 105 LYS HA H 1 4.3100 0.02 . 1 . . . . . 105 LYS HA . 27739 1 587 . 1 1 105 105 LYS C C 13 172.2180 0.3 . 1 . . . . . 105 LYS C . 27739 1 588 . 1 1 105 105 LYS CA C 13 55.5000 0.3 . 1 . . . . . 105 LYS CA . 27739 1 589 . 1 1 105 105 LYS CB C 13 35.4000 0.3 . 1 . . . . . 105 LYS CB . 27739 1 590 . 1 1 105 105 LYS N N 15 111.7310 0.4 . 1 . . . . . 105 LYS N . 27739 1 591 . 1 1 106 106 LEU H H 1 8.1830 0.02 . 1 . . . . . 106 LEU H . 27739 1 592 . 1 1 106 106 LEU HA H 1 5.2400 0.02 . 1 . . . . . 106 LEU HA . 27739 1 593 . 1 1 106 106 LEU C C 13 175.9760 0.3 . 1 . . . . . 106 LEU C . 27739 1 594 . 1 1 106 106 LEU CA C 13 53.1000 0.3 . 1 . . . . . 106 LEU CA . 27739 1 595 . 1 1 106 106 LEU CB C 13 44.6000 0.3 . 1 . . . . . 106 LEU CB . 27739 1 596 . 1 1 106 106 LEU N N 15 120.3690 0.4 . 1 . . . . . 106 LEU N . 27739 1 597 . 1 1 107 107 GLU H H 1 8.9510 0.02 . 1 . . . . . 107 GLU H . 27739 1 598 . 1 1 107 107 GLU HA H 1 4.2500 0.02 . 1 . . . . . 107 GLU HA . 27739 1 599 . 1 1 107 107 GLU C C 13 180.5015 0.3 . 1 . . . . . 107 GLU C . 27739 1 600 . 1 1 107 107 GLU CA C 13 56.6500 0.3 . 1 . . . . . 107 GLU CA . 27739 1 601 . 1 1 107 107 GLU CB C 13 32.9918 0.3 . 1 . . . . . 107 GLU CB . 27739 1 602 . 1 1 107 107 GLU N N 15 126.8580 0.4 . 1 . . . . . 107 GLU N . 27739 1 stop_ save_