data_6790 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6790 _Entry.Title ; Solution Structure of Stearoyl-ACP from Spinach ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-08-25 _Entry.Accession_date 2005-08-29 _Entry.Last_release_date 2007-01-29 _Entry.Original_release_date 2007-01-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Gregory Zornetzer . A. . 6790 2 Brian Fox . G. . 6790 3 John Markley . L. . 6790 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'Deptartment of Biochemistry, University of Wisconsin, Madison' . 6790 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6790 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 541 6790 '13C chemical shifts' 296 6790 '15N chemical shifts' 83 6790 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2007-01-29 2005-08-25 original author . 6790 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6790 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16618110 _Citation.Full_citation . _Citation.Title 'Solution structures of spinach acyl carrier protein with decanoate and stearate' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 45 _Citation.Journal_issue 16 _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 5217 _Citation.Page_last 5227 _Citation.Year 2006 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Gregory Zornetzer . A. . 6790 1 2 Brian Fox . G. . 6790 1 3 John Markley . L. . 6790 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6790 _Assembly.ID 1 _Assembly.Name '18:0 ACP from spinach' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 2 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details "Spinach ACP with a covalently attached 4' phosphopantetheine. A stearate molecule is covalently attached to the thiol of 4' phosphopantetheine" _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID 'protein-ligand system' 6790 1 stop_ 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 'Spinach Acyl carrier protein' 1 $A . . yes native no no . . . 6790 1 2 Phosphopantetheine 2 $PNS . . yes 'molten globule' no no . . 'I've submitted a pdb CONECT file pns.het that describes the ligand' 6790 1 3 Stearate 3 $STE . . yes 'molten globule' no no . . 'I've submitted a pdb CONECT file stearate.het that describes the ligand' 6790 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 phosphodiester SING . 1 . 1 SER 38 38 OG . 2 . 2 PNS 1 1 P24 . . . . . . . . . . 6790 1 2 thioester SING . 2 . 2 PNS 1 1 S44 . 3 . 3 STE 1 1 C1 . . . . . . . . . . 6790 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 SER 38 38 HG . . . . 6790 1 2 . 2 2 PNS 1 1 O23 . . . . 6790 1 3 . 2 2 PNS 1 1 1HOP . . . . 6790 1 4 . 2 2 PNS 1 1 H44 . . . . 6790 1 5 . 3 3 STE 1 1 O2 . . . . 6790 1 6 . 3 3 STE 1 1 HO2 . . . . 6790 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_A _Entity.Sf_category entity _Entity.Sf_framecode A _Entity.Entry_ID 6790 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Spinach Acyl Carrier Protein' _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 ; AKKETIDKVSDIVKEKLALG ADVVVTADSEFSKLGADSLD TVEIVMNLEEEFGINVDEDK AQDISTIQQAADVIEGLLEK KA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Acyl Carrier Protein (Spinach)' . 6790 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 . ALA . 6790 1 2 . LYS . 6790 1 3 . LYS . 6790 1 4 . GLU . 6790 1 5 . THR . 6790 1 6 . ILE . 6790 1 7 . ASP . 6790 1 8 . LYS . 6790 1 9 . VAL . 6790 1 10 . SER . 6790 1 11 . ASP . 6790 1 12 . ILE . 6790 1 13 . VAL . 6790 1 14 . LYS . 6790 1 15 . GLU . 6790 1 16 . LYS . 6790 1 17 . LEU . 6790 1 18 . ALA . 6790 1 19 . LEU . 6790 1 20 . GLY . 6790 1 21 . ALA . 6790 1 22 . ASP . 6790 1 23 . VAL . 6790 1 24 . VAL . 6790 1 25 . VAL . 6790 1 26 . THR . 6790 1 27 . ALA . 6790 1 28 . ASP . 6790 1 29 . SER . 6790 1 30 . GLU . 6790 1 31 . PHE . 6790 1 32 . SER . 6790 1 33 . LYS . 6790 1 34 . LEU . 6790 1 35 . GLY . 6790 1 36 . ALA . 6790 1 37 . ASP . 6790 1 38 . SER . 6790 1 39 . LEU . 6790 1 40 . ASP . 6790 1 41 . THR . 6790 1 42 . VAL . 6790 1 43 . GLU . 6790 1 44 . ILE . 6790 1 45 . VAL . 6790 1 46 . MET . 6790 1 47 . ASN . 6790 1 48 . LEU . 6790 1 49 . GLU . 6790 1 50 . GLU . 6790 1 51 . GLU . 6790 1 52 . PHE . 6790 1 53 . GLY . 6790 1 54 . ILE . 6790 1 55 . ASN . 6790 1 56 . VAL . 6790 1 57 . ASP . 6790 1 58 . GLU . 6790 1 59 . ASP . 6790 1 60 . LYS . 6790 1 61 . ALA . 6790 1 62 . GLN . 6790 1 63 . ASP . 6790 1 64 . ILE . 6790 1 65 . SER . 6790 1 66 . THR . 6790 1 67 . ILE . 6790 1 68 . GLN . 6790 1 69 . GLN . 6790 1 70 . ALA . 6790 1 71 . ALA . 6790 1 72 . ASP . 6790 1 73 . VAL . 6790 1 74 . ILE . 6790 1 75 . GLU . 6790 1 76 . GLY . 6790 1 77 . LEU . 6790 1 78 . LEU . 6790 1 79 . GLU . 6790 1 80 . LYS . 6790 1 81 . LYS . 6790 1 82 . ALA . 6790 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 . ALA 1 1 6790 1 . LYS 2 2 6790 1 . LYS 3 3 6790 1 . GLU 4 4 6790 1 . THR 5 5 6790 1 . ILE 6 6 6790 1 . ASP 7 7 6790 1 . LYS 8 8 6790 1 . VAL 9 9 6790 1 . SER 10 10 6790 1 . ASP 11 11 6790 1 . ILE 12 12 6790 1 . VAL 13 13 6790 1 . LYS 14 14 6790 1 . GLU 15 15 6790 1 . LYS 16 16 6790 1 . LEU 17 17 6790 1 . ALA 18 18 6790 1 . LEU 19 19 6790 1 . GLY 20 20 6790 1 . ALA 21 21 6790 1 . ASP 22 22 6790 1 . VAL 23 23 6790 1 . VAL 24 24 6790 1 . VAL 25 25 6790 1 . THR 26 26 6790 1 . ALA 27 27 6790 1 . ASP 28 28 6790 1 . SER 29 29 6790 1 . GLU 30 30 6790 1 . PHE 31 31 6790 1 . SER 32 32 6790 1 . LYS 33 33 6790 1 . LEU 34 34 6790 1 . GLY 35 35 6790 1 . ALA 36 36 6790 1 . ASP 37 37 6790 1 . SER 38 38 6790 1 . LEU 39 39 6790 1 . ASP 40 40 6790 1 . THR 41 41 6790 1 . VAL 42 42 6790 1 . GLU 43 43 6790 1 . ILE 44 44 6790 1 . VAL 45 45 6790 1 . MET 46 46 6790 1 . ASN 47 47 6790 1 . LEU 48 48 6790 1 . GLU 49 49 6790 1 . GLU 50 50 6790 1 . GLU 51 51 6790 1 . PHE 52 52 6790 1 . GLY 53 53 6790 1 . ILE 54 54 6790 1 . ASN 55 55 6790 1 . VAL 56 56 6790 1 . ASP 57 57 6790 1 . GLU 58 58 6790 1 . ASP 59 59 6790 1 . LYS 60 60 6790 1 . ALA 61 61 6790 1 . GLN 62 62 6790 1 . ASP 63 63 6790 1 . ILE 64 64 6790 1 . SER 65 65 6790 1 . THR 66 66 6790 1 . ILE 67 67 6790 1 . GLN 68 68 6790 1 . GLN 69 69 6790 1 . ALA 70 70 6790 1 . ALA 71 71 6790 1 . ASP 72 72 6790 1 . VAL 73 73 6790 1 . ILE 74 74 6790 1 . GLU 75 75 6790 1 . GLY 76 76 6790 1 . LEU 77 77 6790 1 . LEU 78 78 6790 1 . GLU 79 79 6790 1 . LYS 80 80 6790 1 . LYS 81 81 6790 1 . ALA 82 82 6790 1 stop_ save_ save_PNS _Entity.Sf_category entity _Entity.Sf_framecode PNS _Entity.Entry_ID 6790 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name PNS _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID PNS _Entity.Nonpolymer_comp_label $chem_comp_PNS _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PNS . 6790 2 stop_ save_ save_STE _Entity.Sf_category entity _Entity.Sf_framecode STE _Entity.Entry_ID 6790 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name STE _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID STE _Entity.Nonpolymer_comp_label $chem_comp_STE _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . STE . 6790 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6790 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $A . . organism no . Spinach . . Eukaryota Viridiplantae Spinacia oleracea . . . . . . . . . . . . . . . . . . . . . 6790 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 6790 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $A . 'recombinant technology' . 'E coli' BL21(DE3) . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . . . . . . . . 6790 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PNS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PNS _Chem_comp.Entry_ID 6790 _Chem_comp.ID PNS _Chem_comp.Provenance . _Chem_comp.Name 4'-PHOSPHOPANTETHEINE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code PNS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PNS _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H23 N2 O7 P S' _Chem_comp.Formula_weight 358.348 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Nov 16 15:04:29 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O SMILES ACDLabs 10.04 6790 PNS CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS SMILES_CANONICAL CACTVS 3.341 6790 PNS CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS SMILES CACTVS 3.341 6790 PNS CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6790 PNS CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O SMILES 'OpenEye OEToolkits' 1.5.0 6790 PNS InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1 InChI InChI 1.03 6790 PNS JDMUPRLRUUMCTL-VIFPVBQESA-N InChIKey InChI 1.03 6790 PNS 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 N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide 'SYSTEMATIC NAME' ACDLabs 10.04 6790 PNS '[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6790 PNS 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 O23 . O23 . . O . . N 0 . . . . no no . . . . 15.870 . 21.360 . 34.987 . 3.289 -0.662 4.804 1 . 6790 PNS P24 . P24 . . P . . N 0 . . . . no no . . . . 15.798 . 22.494 . 33.901 . 2.094 0.159 4.105 2 . 6790 PNS O25 . O25 . . O . . N 0 . . . . no no . . . . 17.124 . 23.240 . 33.748 . 2.606 0.763 2.703 3 . 6790 PNS O26 . O26 . . O . . N 0 . . . . no no . . . . 15.308 . 21.923 . 32.562 . 1.669 1.264 4.993 4 . 6790 PNS O27 . O27 . . O . . N 0 . . . . no no . . . . 14.706 . 23.477 . 34.569 . 0.848 -0.826 3.840 5 . 6790 PNS C28 . C28 . . C . . N 0 . . . . no no . . . . 14.144 . 24.496 . 33.763 . -0.174 -0.042 3.222 6 . 6790 PNS C29 . C29 . . C . . N 0 . . . . no no . . . . 12.623 . 24.578 . 34.014 . -1.393 -0.924 2.942 7 . 6790 PNS C30 . C30 . . C . . N 0 . . . . no no . . . . 11.988 . 23.181 . 33.695 . -0.991 -2.068 2.009 8 . 6790 PNS C31 . C31 . . C . . N 0 . . . . no no . . . . 12.389 . 24.955 . 35.530 . -1.918 -1.500 4.258 9 . 6790 PNS C32 . C32 . . C . . R 0 . . . . no no . . . . 12.097 . 25.714 . 33.043 . -2.487 -0.085 2.280 10 . 6790 PNS O33 . O33 . . O . . N 0 . . . . no no . . . . 12.433 . 25.427 . 31.655 . -2.958 0.898 3.203 11 . 6790 PNS C34 . C34 . . C . . N 0 . . . . no no . . . . 10.554 . 25.930 . 33.179 . -1.927 0.598 1.059 12 . 6790 PNS O35 . O35 . . O . . N 0 . . . . no no . . . . 10.135 . 26.720 . 34.084 . -1.748 1.798 1.065 13 . 6790 PNS N36 . N36 . . N . . N 0 . . . . no no . . . . 9.751 . 25.247 . 32.313 . -1.624 -0.122 -0.037 14 . 6790 PNS C37 . C37 . . C . . N 0 . . . . no no . . . . 8.273 . 25.359 . 32.333 . -1.156 0.552 -1.251 15 . 6790 PNS C38 . C38 . . C . . N 0 . . . . no no . . . . 7.845 . 26.331 . 31.204 . -0.885 -0.487 -2.340 16 . 6790 PNS C39 . C39 . . C . . N 0 . . . . no no . . . . 8.164 . 27.779 . 31.584 . -0.403 0.206 -3.588 17 . 6790 PNS O40 . O40 . . O . . N 0 . . . . no no . . . . 7.379 . 28.487 . 32.525 . -0.287 1.413 -3.604 18 . 6790 PNS N41 . N41 . . N . . N 0 . . . . no no . . . . 9.212 . 28.342 . 31.002 . -0.100 -0.515 -4.686 19 . 6790 PNS C42 . C42 . . C . . N 0 . . . . no no . . . . 9.667 . 29.771 . 31.264 . 0.367 0.159 -5.899 20 . 6790 PNS C43 . C43 . . C . . N 0 . . . . no no . . . . 10.659 . 29.753 . 32.326 . 0.638 -0.880 -6.988 21 . 6790 PNS S44 . S44 . . S . . N 0 . . . . no no . . . . 11.133 . 31.424 . 32.562 . 1.218 -0.045 -8.490 22 . 6790 PNS HOP1 . HOP1 . . H . . N 0 . . . . no no . . . . 15.046 . 20.896 . 35.082 . 4.013 -0.037 4.944 23 . 6790 PNS HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 17.080 . 23.925 . 33.091 . 2.873 0.012 2.156 24 . 6790 PNS H282 . H282 . . H . . N 0 . . . . no no . . . . 14.648 . 25.478 . 33.915 . 0.200 0.367 2.284 25 . 6790 PNS H281 . H281 . . H . . N 0 . . . . no no . . . . 14.384 . 24.358 . 32.683 . -0.459 0.772 3.887 26 . 6790 PNS H303 . H303 . . H . . N 0 . . . . no no . . . . 10.889 . 23.240 . 33.876 . -0.504 -1.660 1.123 27 . 6790 PNS H302 . H302 . . H . . N 0 . . . . no no . . . . 12.232 . 22.824 . 32.667 . -0.304 -2.736 2.527 28 . 6790 PNS H301 . H301 . . H . . N 0 . . . . no no . . . . 12.470 . 22.352 . 34.263 . -1.881 -2.622 1.710 29 . 6790 PNS H313 . H313 . . H . . N 0 . . . . no no . . . . 11.290 . 25.014 . 35.711 . -2.266 -0.688 4.897 30 . 6790 PNS H312 . H312 . . H . . N 0 . . . . no no . . . . 12.902 . 24.255 . 36.230 . -2.744 -2.181 4.053 31 . 6790 PNS H311 . H311 . . H . . N 0 . . . . no no . . . . 12.923 . 25.886 . 35.827 . -1.118 -2.041 4.763 32 . 6790 PNS H32 . H32 . . H . . N 0 . . . . no no . . . . 12.610 . 26.654 . 33.349 . -3.313 -0.732 1.986 33 . 6790 PNS H33 . H33 . . H . . N 0 . . . . no no . . . . 12.117 . 26.108 . 31.072 . -2.198 1.448 3.437 34 . 6790 PNS H36 . H36 . . H . . N 0 . . . . no no . . . . 10.254 . 24.654 . 31.652 . -1.716 -1.087 -0.024 35 . 6790 PNS H372 . H372 . . H . . N 0 . . . . no no . . . . 7.766 . 24.368 . 32.262 . -1.918 1.250 -1.596 36 . 6790 PNS H371 . H371 . . H . . N 0 . . . . no no . . . . 7.878 . 25.659 . 33.331 . -0.237 1.096 -1.032 37 . 6790 PNS H382 . H382 . . H . . N 0 . . . . no no . . . . 8.299 . 26.051 . 30.224 . -0.122 -1.185 -1.994 38 . 6790 PNS H381 . H381 . . H . . N 0 . . . . no no . . . . 6.770 . 26.202 . 30.933 . -1.803 -1.032 -2.559 39 . 6790 PNS H41 . H41 . . H . . N 0 . . . . no no . . . . 9.661 . 27.686 . 30.362 . -0.193 -1.480 -4.672 40 . 6790 PNS H422 . H422 . . H . . N 0 . . . . no no . . . . 10.036 . 30.277 . 30.342 . -0.395 0.857 -6.244 41 . 6790 PNS H421 . H421 . . H . . N 0 . . . . no no . . . . 8.816 . 30.456 . 31.485 . 1.286 0.704 -5.680 42 . 6790 PNS H431 . H431 . . H . . N 0 . . . . no no . . . . 10.306 . 29.252 . 33.258 . 1.401 -1.578 -6.643 43 . 6790 PNS H432 . H432 . . H . . N 0 . . . . no no . . . . 11.516 . 29.069 . 32.124 . -0.280 -1.425 -7.207 44 . 6790 PNS H44 . H44 . . H . . N 0 . . . . no no . . . . 11.781 . 31.412 . 33.256 . 1.392 -1.108 -9.296 45 . 6790 PNS 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 O23 P24 no N 1 . 6790 PNS 2 . SING O23 HOP1 no N 2 . 6790 PNS 3 . SING P24 O25 no N 3 . 6790 PNS 4 . DOUB P24 O26 no N 4 . 6790 PNS 5 . SING P24 O27 no N 5 . 6790 PNS 6 . SING O25 HOP2 no N 6 . 6790 PNS 7 . SING O27 C28 no N 7 . 6790 PNS 8 . SING C28 C29 no N 8 . 6790 PNS 9 . SING C28 H282 no N 9 . 6790 PNS 10 . SING C28 H281 no N 10 . 6790 PNS 11 . SING C29 C30 no N 11 . 6790 PNS 12 . SING C29 C31 no N 12 . 6790 PNS 13 . SING C29 C32 no N 13 . 6790 PNS 14 . SING C30 H303 no N 14 . 6790 PNS 15 . SING C30 H302 no N 15 . 6790 PNS 16 . SING C30 H301 no N 16 . 6790 PNS 17 . SING C31 H313 no N 17 . 6790 PNS 18 . SING C31 H312 no N 18 . 6790 PNS 19 . SING C31 H311 no N 19 . 6790 PNS 20 . SING C32 O33 no N 20 . 6790 PNS 21 . SING C32 C34 no N 21 . 6790 PNS 22 . SING C32 H32 no N 22 . 6790 PNS 23 . SING O33 H33 no N 23 . 6790 PNS 24 . DOUB C34 O35 no N 24 . 6790 PNS 25 . SING C34 N36 no N 25 . 6790 PNS 26 . SING N36 C37 no N 26 . 6790 PNS 27 . SING N36 H36 no N 27 . 6790 PNS 28 . SING C37 C38 no N 28 . 6790 PNS 29 . SING C37 H372 no N 29 . 6790 PNS 30 . SING C37 H371 no N 30 . 6790 PNS 31 . SING C38 C39 no N 31 . 6790 PNS 32 . SING C38 H382 no N 32 . 6790 PNS 33 . SING C38 H381 no N 33 . 6790 PNS 34 . DOUB C39 O40 no N 34 . 6790 PNS 35 . SING C39 N41 no N 35 . 6790 PNS 36 . SING N41 C42 no N 36 . 6790 PNS 37 . SING N41 H41 no N 37 . 6790 PNS 38 . SING C42 C43 no N 38 . 6790 PNS 39 . SING C42 H422 no N 39 . 6790 PNS 40 . SING C42 H421 no N 40 . 6790 PNS 41 . SING C43 S44 no N 41 . 6790 PNS 42 . SING C43 H431 no N 42 . 6790 PNS 43 . SING C43 H432 no N 43 . 6790 PNS 44 . SING S44 H44 no N 44 . 6790 PNS stop_ save_ save_chem_comp_STE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_STE _Chem_comp.Entry_ID 6790 _Chem_comp.ID STE _Chem_comp.Provenance . _Chem_comp.Name 'STEARIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code STE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code STE _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C18 H36 O2' _Chem_comp.Formula_weight 284.477 _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 1HMT _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Nov 16 15:07:20 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C(O)CCCCCCCCCCCCCCCCC SMILES ACDLabs 10.04 6790 STE CCCCCCCCCCCCCCCCCC(O)=O SMILES_CANONICAL CACTVS 3.341 6790 STE CCCCCCCCCCCCCCCCCC(O)=O SMILES CACTVS 3.341 6790 STE CCCCCCCCCCCCCCCCCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6790 STE CCCCCCCCCCCCCCCCCC(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 6790 STE InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) InChI InChI 1.03 6790 STE QIQXTHQIDYTFRH-UHFFFAOYSA-N InChIKey InChI 1.03 6790 STE 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 'octadecanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 6790 STE 'octadecanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6790 STE 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 . . C . . N 0 . . . . no no . . . . 19.059 . 33.240 . 52.247 . 0.160 0.001 -9.422 1 . 6790 STE O1 . O1 . . O . . N 0 . . . . no no . . . . 18.383 . 32.247 . 52.074 . 1.365 0.014 -9.335 2 . 6790 STE O2 . O2 . . O . . N 0 . . . . no no . . . . 18.999 . 34.252 . 51.570 . -0.425 -0.004 -10.629 3 . 6790 STE C2 . C2 . . C . . N 0 . . . . no no . . . . 20.059 . 33.155 . 53.319 . -0.684 -0.007 -8.174 4 . 6790 STE C3 . C3 . . C . . N 0 . . . . no no . . . . 20.932 . 34.263 . 53.667 . 0.223 0.002 -6.943 5 . 6790 STE C4 . C4 . . C . . N 0 . . . . no no . . . . 21.956 . 34.081 . 54.790 . -0.634 -0.006 -5.676 6 . 6790 STE C5 . C5 . . C . . N 0 . . . . no no . . . . 22.334 . 35.382 . 55.440 . 0.274 0.003 -4.445 7 . 6790 STE C6 . C6 . . C . . N 0 . . . . no no . . . . 23.534 . 35.332 . 56.339 . -0.584 -0.006 -3.178 8 . 6790 STE C7 . C7 . . C . . N 0 . . . . no no . . . . 23.417 . 34.451 . 57.545 . 0.324 0.003 -1.947 9 . 6790 STE C8 . C8 . . C . . N 0 . . . . no no . . . . 22.312 . 34.887 . 58.510 . -0.533 -0.005 -0.680 10 . 6790 STE C9 . C9 . . C . . N 0 . . . . no no . . . . 22.118 . 33.940 . 59.640 . 0.374 0.004 0.550 11 . 6790 STE C10 . C10 . . C . . N 0 . . . . no no . . . . 21.237 . 34.529 . 60.741 . -0.483 -0.005 1.817 12 . 6790 STE C11 . C11 . . C . . N 0 . . . . no no . . . . 19.925 . 35.023 . 60.159 . 0.424 0.004 3.048 13 . 6790 STE C12 . C12 . . C . . N 0 . . . . no no . . . . 19.184 . 34.008 . 59.369 . -0.433 -0.004 4.315 14 . 6790 STE C13 . C13 . . C . . N 0 . . . . no no . . . . 17.705 . 34.094 . 59.394 . 0.475 0.005 5.546 15 . 6790 STE C14 . C14 . . C . . N 0 . . . . no no . . . . 17.002 . 34.893 . 58.383 . -0.382 -0.004 6.813 16 . 6790 STE C15 . C15 . . C . . N 0 . . . . no no . . . . 17.078 . 34.335 . 56.971 . 0.525 0.005 8.044 17 . 6790 STE C16 . C16 . . C . . N 0 . . . . no no . . . . 16.780 . 35.466 . 55.970 . -0.332 -0.003 9.311 18 . 6790 STE C17 . C17 . . C . . N 0 . . . . no no . . . . 16.099 . 36.593 . 56.719 . 0.575 0.006 10.542 19 . 6790 STE C18 . C18 . . C . . N 0 . . . . no no . . . . 16.704 . 37.939 . 56.339 . -0.282 -0.003 11.809 20 . 6790 STE HO2 . HO2 . . H . . N 0 . . . . no no . . . . 19.528 . 35.029 . 51.705 . 0.116 0.001 -11.430 21 . 6790 STE H21 . H21 . . H . . N 0 . . . . no no . . . . 19.528 . 32.840 . 54.248 . -1.304 -0.904 -8.162 22 . 6790 STE H22 . H22 . . H . . N 0 . . . . no no . . . . 20.705 . 32.272 . 53.105 . -1.323 0.875 -8.162 23 . 6790 STE H31 . H31 . . H . . N 0 . . . . no no . . . . 21.464 . 34.601 . 52.747 . 0.843 0.899 -6.956 24 . 6790 STE H32 . H32 . . H . . N 0 . . . . no no . . . . 20.304 . 35.155 . 53.896 . 0.862 -0.880 -6.956 25 . 6790 STE H41 . H41 . . H . . N 0 . . . . no no . . . . 21.596 . 33.344 . 55.545 . -1.253 -0.903 -5.664 26 . 6790 STE H42 . H42 . . H . . N 0 . . . . no no . . . . 22.858 . 33.537 . 54.425 . -1.273 0.876 -5.664 27 . 6790 STE H51 . H51 . . H . . N 0 . . . . no no . . . . 22.472 . 36.170 . 54.663 . 0.893 0.899 -4.458 28 . 6790 STE H52 . H52 . . H . . N 0 . . . . no no . . . . 21.460 . 35.799 . 55.993 . 0.912 -0.880 -4.458 29 . 6790 STE H61 . H61 . . H . . N 0 . . . . no no . . . . 24.436 . 35.047 . 55.749 . -1.203 -0.903 -3.166 30 . 6790 STE H62 . H62 . . H . . N 0 . . . . no no . . . . 23.815 . 36.364 . 56.651 . -1.222 0.876 -3.166 31 . 6790 STE H71 . H71 . . H . . N 0 . . . . no no . . . . 23.282 . 33.385 . 57.245 . 0.943 0.900 -1.960 32 . 6790 STE H72 . H72 . . H . . N 0 . . . . no no . . . . 24.395 . 34.371 . 58.073 . 0.963 -0.879 -1.960 33 . 6790 STE H81 . H81 . . H . . N 0 . . . . no no . . . . 22.496 . 35.920 . 58.884 . -1.153 -0.902 -0.668 34 . 6790 STE H82 . H82 . . H . . N 0 . . . . no no . . . . 21.353 . 35.058 . 57.966 . -1.172 0.877 -0.668 35 . 6790 STE H91 . H91 . . H . . N 0 . . . . no no . . . . 21.718 . 32.962 . 59.283 . 0.993 0.900 0.537 36 . 6790 STE H92 . H92 . . H . . N 0 . . . . no no . . . . 23.095 . 33.592 . 60.048 . 1.013 -0.879 0.537 37 . 6790 STE H101 . H101 . . H . . N 0 . . . . no no . . . . 21.076 . 33.807 . 61.575 . -1.102 -0.902 1.829 38 . 6790 STE H102 . H102 . . H . . N 0 . . . . no no . . . . 21.764 . 35.327 . 61.313 . -1.122 0.877 1.829 39 . 6790 STE H111 . H111 . . H . . N 0 . . . . no no . . . . 19.275 . 35.439 . 60.963 . 1.044 0.901 3.035 40 . 6790 STE H112 . H112 . . H . . N 0 . . . . no no . . . . 20.091 . 35.943 . 59.551 . 1.063 -0.878 3.035 41 . 6790 STE H121 . H121 . . H . . N 0 . . . . no no . . . . 19.541 . 34.022 . 58.312 . -1.052 -0.901 4.327 42 . 6790 STE H122 . H122 . . H . . N 0 . . . . no no . . . . 19.504 . 32.986 . 59.679 . -1.072 0.878 4.327 43 . 6790 STE H131 . H131 . . H . . N 0 . . . . no no . . . . 17.290 . 33.059 . 59.377 . 1.094 0.902 5.533 44 . 6790 STE H132 . H132 . . H . . N 0 . . . . no no . . . . 17.388 . 34.444 . 60.404 . 1.113 -0.877 5.533 45 . 6790 STE H141 . H141 . . H . . N 0 . . . . no no . . . . 15.939 . 35.048 . 58.681 . -1.002 -0.901 6.825 46 . 6790 STE H142 . H142 . . H . . N 0 . . . . no no . . . . 17.362 . 35.947 . 58.402 . -1.021 0.878 6.825 47 . 6790 STE H151 . H151 . . H . . N 0 . . . . no no . . . . 18.050 . 33.830 . 56.765 . 1.144 0.902 8.031 48 . 6790 STE H152 . H152 . . H . . N 0 . . . . no no . . . . 16.411 . 33.452 . 56.826 . 1.164 -0.877 8.031 49 . 6790 STE H161 . H161 . . H . . N 0 . . . . no no . . . . 17.688 . 35.803 . 55.419 . -0.952 -0.900 9.323 50 . 6790 STE H162 . H162 . . H . . N 0 . . . . no no . . . . 16.191 . 35.117 . 55.089 . -0.971 0.879 9.323 51 . 6790 STE H171 . H171 . . H . . N 0 . . . . no no . . . . 14.994 . 36.580 . 56.568 . 1.195 0.903 10.529 52 . 6790 STE H172 . H172 . . H . . N 0 . . . . no no . . . . 16.120 . 36.427 . 57.821 . 1.214 -0.876 10.529 53 . 6790 STE H181 . H181 . . H . . N 0 . . . . no no . . . . 16.202 . 38.768 . 56.890 . 0.364 0.004 12.686 54 . 6790 STE H182 . H182 . . H . . N 0 . . . . no no . . . . 17.808 . 37.952 . 56.489 . -0.921 0.880 11.821 55 . 6790 STE H183 . H183 . . H . . N 0 . . . . no no . . . . 16.682 . 38.104 . 55.236 . -0.901 -0.899 11.821 56 . 6790 STE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 O1 no N 1 . 6790 STE 2 . SING C1 O2 no N 2 . 6790 STE 3 . SING C1 C2 no N 3 . 6790 STE 4 . SING O2 HO2 no N 4 . 6790 STE 5 . SING C2 C3 no N 5 . 6790 STE 6 . SING C2 H21 no N 6 . 6790 STE 7 . SING C2 H22 no N 7 . 6790 STE 8 . SING C3 C4 no N 8 . 6790 STE 9 . SING C3 H31 no N 9 . 6790 STE 10 . SING C3 H32 no N 10 . 6790 STE 11 . SING C4 C5 no N 11 . 6790 STE 12 . SING C4 H41 no N 12 . 6790 STE 13 . SING C4 H42 no N 13 . 6790 STE 14 . SING C5 C6 no N 14 . 6790 STE 15 . SING C5 H51 no N 15 . 6790 STE 16 . SING C5 H52 no N 16 . 6790 STE 17 . SING C6 C7 no N 17 . 6790 STE 18 . SING C6 H61 no N 18 . 6790 STE 19 . SING C6 H62 no N 19 . 6790 STE 20 . SING C7 C8 no N 20 . 6790 STE 21 . SING C7 H71 no N 21 . 6790 STE 22 . SING C7 H72 no N 22 . 6790 STE 23 . SING C8 C9 no N 23 . 6790 STE 24 . SING C8 H81 no N 24 . 6790 STE 25 . SING C8 H82 no N 25 . 6790 STE 26 . SING C9 C10 no N 26 . 6790 STE 27 . SING C9 H91 no N 27 . 6790 STE 28 . SING C9 H92 no N 28 . 6790 STE 29 . SING C10 C11 no N 29 . 6790 STE 30 . SING C10 H101 no N 30 . 6790 STE 31 . SING C10 H102 no N 31 . 6790 STE 32 . SING C11 C12 no N 32 . 6790 STE 33 . SING C11 H111 no N 33 . 6790 STE 34 . SING C11 H112 no N 34 . 6790 STE 35 . SING C12 C13 no N 35 . 6790 STE 36 . SING C12 H121 no N 36 . 6790 STE 37 . SING C12 H122 no N 37 . 6790 STE 38 . SING C13 C14 no N 38 . 6790 STE 39 . SING C13 H131 no N 39 . 6790 STE 40 . SING C13 H132 no N 40 . 6790 STE 41 . SING C14 C15 no N 41 . 6790 STE 42 . SING C14 H141 no N 42 . 6790 STE 43 . SING C14 H142 no N 43 . 6790 STE 44 . SING C15 C16 no N 44 . 6790 STE 45 . SING C15 H151 no N 45 . 6790 STE 46 . SING C15 H152 no N 46 . 6790 STE 47 . SING C16 C17 no N 47 . 6790 STE 48 . SING C16 H161 no N 48 . 6790 STE 49 . SING C16 H162 no N 49 . 6790 STE 50 . SING C17 C18 no N 50 . 6790 STE 51 . SING C17 H171 no N 51 . 6790 STE 52 . SING C17 H172 no N 52 . 6790 STE 53 . SING C18 H181 no N 53 . 6790 STE 54 . SING C18 H182 no N 54 . 6790 STE 55 . SING C18 H183 no N 55 . 6790 STE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CN-18-ACP _Sample.Sf_category sample _Sample.Sf_framecode CN-18-ACP _Sample.Entry_ID 6790 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details "13C/15N labeled ACP with attached 4' phosphopantetheine and stearate" _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Spinach Acyl Carrier Protein' '[U-15N; U-13C]' . . 1 $A . protein 2 . . mM 0.2 . . . 6790 1 2 Phosphopantetheine . . . 2 $PNS . . 2 . . mM . . . . 6790 1 3 Stearate . . . 3 $STE . . 2 . . mM . . . . 6790 1 4 'MES pH 6.1' . . . . . . buffer 5 . . mM 0.2 . . . 6790 1 5 NaCl . . . . . . salt 100 . . mM 1 . . . 6790 1 stop_ save_ save_N-18-ACP-2mM _Sample.Sf_category sample _Sample.Sf_framecode N-18-ACP-2mM _Sample.Entry_ID 6790 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details "15N labeled ACP with attached 4' phosphopantetheine and stearate at high concentration" _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Spinach Acyl Carrier Protein' [U-15N] . . 1 $A . protein 2 . . mM 0.2 . . . 6790 2 2 Phosphopantetheine . . . 2 $PNS . . 2 . . mM . . . . 6790 2 3 Stearate . . . 3 $STE . . 2 . . mM . . . . 6790 2 4 'MES pH 6.1' . . . . . . buffer 5 . . mM 0.2 . . . 6790 2 5 NaCl . . . . . . salt 100 . . mM 1 . . . 6790 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6790 _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 pH 6.1 0.01 pH 6790 1 temperature 287 0.1 K 6790 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 6790 _Software.ID 1 _Software.Name 'UCSF Sparky' _Software.Version 3.111 _Software.Details ; Peak picking and analysis software from UCSF. http://www.cgl.ucsf.edu/home/sparky/ ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'University of California, San Francisco' . sparky@cgl.ucsf.edu 6790 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Peak picking, manual assignment' 6790 1 stop_ save_ save_Cyana _Software.Sf_category software _Software.Sf_framecode Cyana _Software.Entry_ID 6790 _Software.ID 2 _Software.Name Cyana _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'L.A. Systems, Inc.' ; L.A.Systems, Inc. Grace Building 5F, 1-6-2 Ekihigashi-dori Oyama, Tochigi, 323-0022 JAPAN ; support@las.jp 6790 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6790 _Software.ID 3 _Software.Name NMRpipe _Software.Version '2.3 Rev 2004.245.17.31' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bax Group, NIH' . delaglio@nih.gov 6790 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectrum processing, automated NOESY peak picking, angular restraint table' 6790 3 stop_ save_ save_XPLOR-NIH _Software.Sf_category software _Software.Sf_framecode XPLOR-NIH _Software.Entry_ID 6790 _Software.ID 4 _Software.Name XPLOR-NIH _Software.Version 2.0.6 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Clore Group, NIH' . xplor-nih@nmr.cit.nih.gov 6790 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation, docking' 6790 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID 6790 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_Bruker_DMX_750 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_750 _NMR_spectrometer.Entry_ID 6790 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_Bruker_DMX_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_600 _NMR_spectrometer.Entry_ID 6790 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'Cryoprobe system' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_Varian_Inova_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Varian_Inova_600 _NMR_spectrometer.Entry_ID 6790 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details 'Cold Probe installed' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6790 _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 1H15N_HSQC no . . . . . . . . . . 1 $CN-18-ACP . . . 1 $conditions_1 . . . 2 $Bruker_DMX_750 . . . . . . . . . . . . . . . . 6790 1 2 1H13C_HSQC no . . . . . . . . . . 1 $CN-18-ACP . . . 1 $conditions_1 . . . 1 $Bruker_DMX_500 . . . . . . . . . . . . . . . . 6790 1 3 HNCO no . . . . . . . . . . 1 $CN-18-ACP . . . 1 $conditions_1 . . . 2 $Bruker_DMX_750 . . . . . . . . . . . . . . . . 6790 1 4 TOCSY-15N_HSQC no . . . . . . . . . . 2 $N-18-ACP-2mM . . . 1 $conditions_1 . . . 2 $Bruker_DMX_750 . . . . . . . . . . . . . . . . 6790 1 5 NOESY-15N_HSQC no . . . . . . . . . . 2 $N-18-ACP-2mM . . . 1 $conditions_1 . . . 3 $Bruker_DMX_600 . . . . . . . . . . . . . . . . 6790 1 6 HNCACB no . . . . . . . . . . 1 $CN-18-ACP . . . 1 $conditions_1 . . . 2 $Bruker_DMX_750 . . . . . . . . . . . . . . . . 6790 1 7 HNCA no . . . . . . . . . . 1 $CN-18-ACP . . . 1 $conditions_1 . . . 2 $Bruker_DMX_750 . . . . . . . . . . . . . . . . 6790 1 8 CBCA(CO)NH no . . . . . . . . . . 1 $CN-18-ACP . . . 1 $conditions_1 . . . 2 $Bruker_DMX_750 . . . . . . . . . . . . . . . . 6790 1 9 HCAN no . . . . . . . . . . 1 $CN-18-ACP . . . 1 $conditions_1 . . . 4 $Varian_Inova_600 . . . . . . . . . . . . . . . . 6790 1 10 HCA(CO)N no . . . . . . . . . . 1 $CN-18-ACP . . . 1 $conditions_1 . . . 4 $Varian_Inova_600 . . . . . . . . . . . . . . . . 6790 1 11 H(CCO)NH no . . . . . . . . . . 1 $CN-18-ACP . . . 1 $conditions_1 . . . 4 $Varian_Inova_600 . . . . . . . . . . . . . . . . 6790 1 12 C(CO)NH no . . . . . . . . . . 1 $CN-18-ACP . . . 1 $conditions_1 . . . 4 $Varian_Inova_600 . . . . . . . . . . . . . . . . 6790 1 13 HCCH_TOCSY no . . . . . . . . . . 1 $CN-18-ACP . . . 1 $conditions_1 . . . 4 $Varian_Inova_600 . . . . . . . . . . . . . . . . 6790 1 14 NOESY-13C_HSQC no . . . . . . . . . . 1 $CN-18-ACP . . . 1 $conditions_1 . . . 4 $Varian_Inova_600 . . . . . . . . . . . . . . . . 6790 1 15 'f1 filtered 1H TOCSY' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6790 1 16 'f1 filtered 1H NOESY' no . . . . . . . . . . 1 $CN-18-ACP . . . 1 $conditions_1 . . . 1 $Bruker_DMX_500 . . . . . . . . . . . . . . . . 6790 1 17 'f1 filtered NOESY 15N HSQC' no . . . . . . . . . . 1 $CN-18-ACP . . . 1 $conditions_1 . . . 1 $Bruker_DMX_500 . . . . . . . . . . . . . . . . 6790 1 stop_ save_ save_1H15N_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H15N_HSQC _NMR_spec_expt.Entry_ID 6790 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 2 _NMR_spec_expt.NMR_spectrometer_label $Bruker_DMX_750 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_1H13C_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H13C_HSQC _NMR_spec_expt.Entry_ID 6790 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $Bruker_DMX_500 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_HNCO _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HNCO _NMR_spec_expt.Entry_ID 6790 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 2 _NMR_spec_expt.NMR_spectrometer_label $Bruker_DMX_750 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_TOCSY-15N_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TOCSY-15N_HSQC _NMR_spec_expt.Entry_ID 6790 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 'TOCSY-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 2 _NMR_spec_expt.NMR_spectrometer_label $Bruker_DMX_750 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NOESY-15N_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NOESY-15N_HSQC _NMR_spec_expt.Entry_ID 6790 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 'NOESY-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 3 _NMR_spec_expt.NMR_spectrometer_label $Bruker_DMX_600 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_HNCACB _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HNCACB _NMR_spec_expt.Entry_ID 6790 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 2 _NMR_spec_expt.NMR_spectrometer_label $Bruker_DMX_750 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_HNCA _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HNCA _NMR_spec_expt.Entry_ID 6790 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 2 _NMR_spec_expt.NMR_spectrometer_label $Bruker_DMX_750 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_CBCA(CO)NH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode CBCA(CO)NH _NMR_spec_expt.Entry_ID 6790 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 2 _NMR_spec_expt.NMR_spectrometer_label $Bruker_DMX_750 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_HCAN _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HCAN _NMR_spec_expt.Entry_ID 6790 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name HCAN _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 4 _NMR_spec_expt.NMR_spectrometer_label $Varian_Inova_600 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_HCA(CO)N _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HCA(CO)N _NMR_spec_expt.Entry_ID 6790 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name HCA(CO)N _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 4 _NMR_spec_expt.NMR_spectrometer_label $Varian_Inova_600 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_H(CCO)NH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode H(CCO)NH _NMR_spec_expt.Entry_ID 6790 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name H(CCO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 4 _NMR_spec_expt.NMR_spectrometer_label $Varian_Inova_600 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_C(CO)NH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode C(CO)NH _NMR_spec_expt.Entry_ID 6790 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name C(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 4 _NMR_spec_expt.NMR_spectrometer_label $Varian_Inova_600 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_HCCH_TOCSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HCCH_TOCSY _NMR_spec_expt.Entry_ID 6790 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name 'HCCH TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 4 _NMR_spec_expt.NMR_spectrometer_label $Varian_Inova_600 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NOESY-13C_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NOESY-13C_HSQC _NMR_spec_expt.Entry_ID 6790 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name 'NOESY-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 4 _NMR_spec_expt.NMR_spectrometer_label $Varian_Inova_600 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_f1_filtered_1H_NOESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode f1_filtered_1H_NOESY _NMR_spec_expt.Entry_ID 6790 _NMR_spec_expt.ID 15 _NMR_spec_expt.Name 'f1 filtered 1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $Bruker_DMX_500 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_f1_filtered_NOESY_15N_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode f1_filtered_NOESY_15N_HSQC _NMR_spec_expt.Entry_ID 6790 _NMR_spec_expt.ID 16 _NMR_spec_expt.Name 'f1 filtered NOESY 15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $Bruker_DMX_500 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6790 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6790 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6790 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6790 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6790 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 1H15N_HSQC 1 $CN-18-ACP isotropic 6790 1 2 1H13C_HSQC 1 $CN-18-ACP isotropic 6790 1 4 TOCSY-15N_HSQC 2 $N-18-ACP-2mM isotropic 6790 1 5 NOESY-15N_HSQC 2 $N-18-ACP-2mM isotropic 6790 1 3 HNCO 1 $CN-18-ACP isotropic 6790 1 6 HNCACB 1 $CN-18-ACP isotropic 6790 1 7 HNCA 1 $CN-18-ACP isotropic 6790 1 8 CBCA(CO)NH 1 $CN-18-ACP isotropic 6790 1 9 HCAN 1 $CN-18-ACP isotropic 6790 1 10 HCA(CO)N 1 $CN-18-ACP isotropic 6790 1 11 H(CCO)NH 1 $CN-18-ACP isotropic 6790 1 12 C(CO)NH 1 $CN-18-ACP isotropic 6790 1 13 HCCH_TOCSY 1 $CN-18-ACP isotropic 6790 1 14 NOESY-13C_HSQC 1 $CN-18-ACP isotropic 6790 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 6790 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.397 0.019 . 1 . . . . 1 ALA HA . 6790 1 2 . 1 1 1 1 ALA HB1 H 1 1.373 0.022 . 1 . . . . 1 ALA QB . 6790 1 3 . 1 1 1 1 ALA HB2 H 1 1.373 0.022 . 1 . . . . 1 ALA QB . 6790 1 4 . 1 1 1 1 ALA HB3 H 1 1.373 0.022 . 1 . . . . 1 ALA QB . 6790 1 5 . 1 1 1 1 ALA C C 13 174.179 0.100 . 1 . . . . 1 ALA C . 6790 1 6 . 1 1 1 1 ALA CA C 13 51.031 0.133 . 1 . . . . 1 ALA CA . 6790 1 7 . 1 1 1 1 ALA CB C 13 20.365 0.067 . 1 . . . . 1 ALA CB . 6790 1 8 . 1 1 1 1 ALA N N 15 98.053 0.080 . 1 . . . . 1 ALA N . 6790 1 9 . 1 1 2 2 LYS H H 1 10.818 0.013 . 1 . . . . 2 LYS H . 6790 1 10 . 1 1 2 2 LYS HA H 1 4.329 0.011 . 1 . . . . 2 LYS HA . 6790 1 11 . 1 1 2 2 LYS HB2 H 1 2.155 0.010 . 1 . . . . 2 LYS HB2 . 6790 1 12 . 1 1 2 2 LYS HB3 H 1 1.930 0.010 . 1 . . . . 2 LYS HB3 . 6790 1 13 . 1 1 2 2 LYS HG2 H 1 1.657 0.010 . 2 . . . . 2 LYS HG2 . 6790 1 14 . 1 1 2 2 LYS HG3 H 1 1.657 0.010 . 2 . . . . 2 LYS HG3 . 6790 1 15 . 1 1 2 2 LYS HE2 H 1 2.980 0.010 . 2 . . . . 2 LYS HE2 . 6790 1 16 . 1 1 2 2 LYS HE3 H 1 2.980 0.010 . 2 . . . . 2 LYS HE3 . 6790 1 17 . 1 1 2 2 LYS C C 13 177.943 0.100 . 1 . . . . 2 LYS C . 6790 1 18 . 1 1 2 2 LYS CA C 13 56.192 0.115 . 1 . . . . 2 LYS CA . 6790 1 19 . 1 1 2 2 LYS CB C 13 32.877 0.033 . 1 . . . . 2 LYS CB . 6790 1 20 . 1 1 2 2 LYS CG C 13 25.315 0.050 . 1 . . . . 2 LYS CG . 6790 1 21 . 1 1 2 2 LYS CD C 13 29.206 0.050 . 1 . . . . 2 LYS CD . 6790 1 22 . 1 1 2 2 LYS CE C 13 41.908 0.050 . 1 . . . . 2 LYS CE . 6790 1 23 . 1 1 2 2 LYS N N 15 124.167 0.054 . 1 . . . . 2 LYS N . 6790 1 24 . 1 1 3 3 LYS H H 1 9.002 0.012 . 1 . . . . 3 LYS H . 6790 1 25 . 1 1 3 3 LYS HA H 1 3.886 0.016 . 1 . . . . 3 LYS HA . 6790 1 26 . 1 1 3 3 LYS HB2 H 1 1.783 0.017 . 1 . . . . 3 LYS HB2 . 6790 1 27 . 1 1 3 3 LYS HB3 H 1 1.996 0.018 . 1 . . . . 3 LYS HB3 . 6790 1 28 . 1 1 3 3 LYS HG2 H 1 1.476 0.013 . 2 . . . . 3 LYS HG2 . 6790 1 29 . 1 1 3 3 LYS HG3 H 1 1.476 0.013 . 2 . . . . 3 LYS HG3 . 6790 1 30 . 1 1 3 3 LYS HD2 H 1 1.668 0.016 . 2 . . . . 3 LYS HD2 . 6790 1 31 . 1 1 3 3 LYS HD3 H 1 1.668 0.016 . 2 . . . . 3 LYS HD3 . 6790 1 32 . 1 1 3 3 LYS HE2 H 1 3.078 0.013 . 2 . . . . 3 LYS HE2 . 6790 1 33 . 1 1 3 3 LYS HE3 H 1 3.078 0.013 . 2 . . . . 3 LYS HE3 . 6790 1 34 . 1 1 3 3 LYS C C 13 177.782 0.100 . 1 . . . . 3 LYS C . 6790 1 35 . 1 1 3 3 LYS CA C 13 59.710 0.110 . 1 . . . . 3 LYS CA . 6790 1 36 . 1 1 3 3 LYS CB C 13 32.649 0.090 . 1 . . . . 3 LYS CB . 6790 1 37 . 1 1 3 3 LYS CG C 13 24.654 0.055 . 1 . . . . 3 LYS CG . 6790 1 38 . 1 1 3 3 LYS CD C 13 28.872 0.183 . 1 . . . . 3 LYS CD . 6790 1 39 . 1 1 3 3 LYS CE C 13 42.112 0.112 . 1 . . . . 3 LYS CE . 6790 1 40 . 1 1 3 3 LYS N N 15 124.965 0.050 . 1 . . . . 3 LYS N . 6790 1 41 . 1 1 4 4 GLU H H 1 9.347 0.015 . 1 . . . . 4 GLU H . 6790 1 42 . 1 1 4 4 GLU HA H 1 4.204 0.016 . 1 . . . . 4 GLU HA . 6790 1 43 . 1 1 4 4 GLU HB2 H 1 2.126 0.003 . 1 . . . . 4 GLU HB2 . 6790 1 44 . 1 1 4 4 GLU HB3 H 1 2.058 0.010 . 1 . . . . 4 GLU HB3 . 6790 1 45 . 1 1 4 4 GLU HG2 H 1 2.493 0.008 . 2 . . . . 4 GLU HG2 . 6790 1 46 . 1 1 4 4 GLU HG3 H 1 2.404 0.013 . 2 . . . . 4 GLU HG3 . 6790 1 47 . 1 1 4 4 GLU C C 13 179.093 0.100 . 1 . . . . 4 GLU C . 6790 1 48 . 1 1 4 4 GLU CA C 13 60.031 0.073 . 1 . . . . 4 GLU CA . 6790 1 49 . 1 1 4 4 GLU CB C 13 29.090 0.122 . 1 . . . . 4 GLU CB . 6790 1 50 . 1 1 4 4 GLU CG C 13 36.525 0.149 . 1 . . . . 4 GLU CG . 6790 1 51 . 1 1 4 4 GLU N N 15 115.310 0.039 . 1 . . . . 4 GLU N . 6790 1 52 . 1 1 5 5 THR H H 1 7.288 0.016 . 1 . . . . 5 THR H . 6790 1 53 . 1 1 5 5 THR HA H 1 4.093 0.018 . 1 . . . . 5 THR HA . 6790 1 54 . 1 1 5 5 THR HB H 1 4.313 0.016 . 1 . . . . 5 THR HB . 6790 1 55 . 1 1 5 5 THR HG21 H 1 1.236 0.017 . 1 . . . . 5 THR QG2 . 6790 1 56 . 1 1 5 5 THR HG22 H 1 1.236 0.017 . 1 . . . . 5 THR QG2 . 6790 1 57 . 1 1 5 5 THR HG23 H 1 1.236 0.017 . 1 . . . . 5 THR QG2 . 6790 1 58 . 1 1 5 5 THR C C 13 176.491 0.100 . 1 . . . . 5 THR C . 6790 1 59 . 1 1 5 5 THR CA C 13 65.571 0.126 . 1 . . . . 5 THR CA . 6790 1 60 . 1 1 5 5 THR CB C 13 67.705 0.067 . 1 . . . . 5 THR CB . 6790 1 61 . 1 1 5 5 THR CG2 C 13 24.245 0.084 . 1 . . . . 5 THR CG2 . 6790 1 62 . 1 1 5 5 THR N N 15 116.885 0.032 . 1 . . . . 5 THR N . 6790 1 63 . 1 1 6 6 ILE H H 1 7.825 0.014 . 1 . . . . 6 ILE H . 6790 1 64 . 1 1 6 6 ILE HA H 1 3.246 0.020 . 1 . . . . 6 ILE HA . 6790 1 65 . 1 1 6 6 ILE HB H 1 2.076 0.019 . 1 . . . . 6 ILE HB . 6790 1 66 . 1 1 6 6 ILE HG12 H 1 1.579 0.005 . 1 . . . . 6 ILE HG12 . 6790 1 67 . 1 1 6 6 ILE HG13 H 1 0.781 0.001 . 1 . . . . 6 ILE HG13 . 6790 1 68 . 1 1 6 6 ILE HG21 H 1 0.836 0.018 . 1 . . . . 6 ILE QG2 . 6790 1 69 . 1 1 6 6 ILE HG22 H 1 0.836 0.018 . 1 . . . . 6 ILE QG2 . 6790 1 70 . 1 1 6 6 ILE HG23 H 1 0.836 0.018 . 1 . . . . 6 ILE QG2 . 6790 1 71 . 1 1 6 6 ILE HD11 H 1 0.796 0.007 . 1 . . . . 6 ILE QD1 . 6790 1 72 . 1 1 6 6 ILE HD12 H 1 0.796 0.007 . 1 . . . . 6 ILE QD1 . 6790 1 73 . 1 1 6 6 ILE HD13 H 1 0.796 0.007 . 1 . . . . 6 ILE QD1 . 6790 1 74 . 1 1 6 6 ILE C C 13 178.691 0.100 . 1 . . . . 6 ILE C . 6790 1 75 . 1 1 6 6 ILE CA C 13 65.463 0.106 . 1 . . . . 6 ILE CA . 6790 1 76 . 1 1 6 6 ILE CB C 13 37.628 0.055 . 1 . . . . 6 ILE CB . 6790 1 77 . 1 1 6 6 ILE CG1 C 13 29.542 0.025 . 1 . . . . 6 ILE CG1 . 6790 1 78 . 1 1 6 6 ILE CG2 C 13 16.864 0.079 . 1 . . . . 6 ILE CG2 . 6790 1 79 . 1 1 6 6 ILE CD1 C 13 12.936 0.078 . 1 . . . . 6 ILE CD1 . 6790 1 80 . 1 1 6 6 ILE N N 15 121.835 0.038 . 1 . . . . 6 ILE N . 6790 1 81 . 1 1 7 7 ASP H H 1 9.186 0.014 . 1 . . . . 7 ASP H . 6790 1 82 . 1 1 7 7 ASP HA H 1 4.331 0.019 . 1 . . . . 7 ASP HA . 6790 1 83 . 1 1 7 7 ASP HB2 H 1 2.694 0.010 . 2 . . . . 7 ASP HB2 . 6790 1 84 . 1 1 7 7 ASP HB3 H 1 2.750 0.010 . 2 . . . . 7 ASP HB3 . 6790 1 85 . 1 1 7 7 ASP C C 13 177.602 0.100 . 1 . . . . 7 ASP C . 6790 1 86 . 1 1 7 7 ASP CA C 13 57.598 0.062 . 1 . . . . 7 ASP CA . 6790 1 87 . 1 1 7 7 ASP CB C 13 39.835 0.130 . 1 . . . . 7 ASP CB . 6790 1 88 . 1 1 7 7 ASP N N 15 122.191 0.061 . 1 . . . . 7 ASP N . 6790 1 89 . 1 1 8 8 LYS H H 1 7.643 0.016 . 1 . . . . 8 LYS H . 6790 1 90 . 1 1 8 8 LYS HA H 1 4.294 0.018 . 1 . . . . 8 LYS HA . 6790 1 91 . 1 1 8 8 LYS HB2 H 1 2.041 0.012 . 1 . . . . 8 LYS HB2 . 6790 1 92 . 1 1 8 8 LYS HB3 H 1 2.174 0.020 . 1 . . . . 8 LYS HB3 . 6790 1 93 . 1 1 8 8 LYS HG2 H 1 1.513 0.005 . 1 . . . . 8 LYS HG2 . 6790 1 94 . 1 1 8 8 LYS HG3 H 1 1.617 0.002 . 1 . . . . 8 LYS HG3 . 6790 1 95 . 1 1 8 8 LYS HD2 H 1 1.622 0.004 . 1 . . . . 8 LYS HD2 . 6790 1 96 . 1 1 8 8 LYS HD3 H 1 1.712 0.003 . 1 . . . . 8 LYS HD3 . 6790 1 97 . 1 1 8 8 LYS HE2 H 1 2.792 0.001 . 2 . . . . 8 LYS HE2 . 6790 1 98 . 1 1 8 8 LYS HE3 H 1 2.792 0.001 . 2 . . . . 8 LYS HE3 . 6790 1 99 . 1 1 8 8 LYS C C 13 179.220 0.100 . 1 . . . . 8 LYS C . 6790 1 100 . 1 1 8 8 LYS CA C 13 58.832 0.168 . 1 . . . . 8 LYS CA . 6790 1 101 . 1 1 8 8 LYS CB C 13 32.140 0.042 . 1 . . . . 8 LYS CB . 6790 1 102 . 1 1 8 8 LYS CG C 13 25.029 0.086 . 1 . . . . 8 LYS CG . 6790 1 103 . 1 1 8 8 LYS CD C 13 28.275 0.137 . 1 . . . . 8 LYS CD . 6790 1 104 . 1 1 8 8 LYS CE C 13 41.307 0.048 . 1 . . . . 8 LYS CE . 6790 1 105 . 1 1 8 8 LYS N N 15 119.620 0.034 . 1 . . . . 8 LYS N . 6790 1 106 . 1 1 9 9 VAL H H 1 8.439 0.014 . 1 . . . . 9 VAL H . 6790 1 107 . 1 1 9 9 VAL HA H 1 3.615 0.019 . 1 . . . . 9 VAL HA . 6790 1 108 . 1 1 9 9 VAL HB H 1 2.238 0.017 . 1 . . . . 9 VAL HB . 6790 1 109 . 1 1 9 9 VAL HG11 H 1 1.132 0.007 . 2 . . . . 9 VAL QG1 . 6790 1 110 . 1 1 9 9 VAL HG12 H 1 1.132 0.007 . 2 . . . . 9 VAL QG1 . 6790 1 111 . 1 1 9 9 VAL HG13 H 1 1.132 0.007 . 2 . . . . 9 VAL QG1 . 6790 1 112 . 1 1 9 9 VAL HG21 H 1 1.132 0.007 . 2 . . . . 9 VAL QG2 . 6790 1 113 . 1 1 9 9 VAL HG22 H 1 1.132 0.007 . 2 . . . . 9 VAL QG2 . 6790 1 114 . 1 1 9 9 VAL HG23 H 1 1.132 0.007 . 2 . . . . 9 VAL QG2 . 6790 1 115 . 1 1 9 9 VAL C C 13 177.645 0.100 . 1 . . . . 9 VAL C . 6790 1 116 . 1 1 9 9 VAL CA C 13 67.147 0.181 . 1 . . . . 9 VAL CA . 6790 1 117 . 1 1 9 9 VAL CB C 13 31.804 0.116 . 1 . . . . 9 VAL CB . 6790 1 118 . 1 1 9 9 VAL CG1 C 13 23.533 0.061 . 1 . . . . 9 VAL CG1 . 6790 1 119 . 1 1 9 9 VAL CG2 C 13 22.762 0.328 . 1 . . . . 9 VAL CG2 . 6790 1 120 . 1 1 9 9 VAL N N 15 117.786 0.046 . 1 . . . . 9 VAL N . 6790 1 121 . 1 1 10 10 SER H H 1 8.649 0.016 . 1 . . . . 10 SER H . 6790 1 122 . 1 1 10 10 SER HA H 1 3.899 0.017 . 1 . . . . 10 SER HA . 6790 1 123 . 1 1 10 10 SER HB2 H 1 4.168 0.002 . 1 . . . . 10 SER HB2 . 6790 1 124 . 1 1 10 10 SER HB3 H 1 3.755 0.003 . 1 . . . . 10 SER HB3 . 6790 1 125 . 1 1 10 10 SER C C 13 175.314 0.100 . 1 . . . . 10 SER C . 6790 1 126 . 1 1 10 10 SER CA C 13 63.001 0.076 . 1 . . . . 10 SER CA . 6790 1 127 . 1 1 10 10 SER CB C 13 62.836 0.052 . 1 . . . . 10 SER CB . 6790 1 128 . 1 1 10 10 SER N N 15 114.501 0.066 . 1 . . . . 10 SER N . 6790 1 129 . 1 1 11 11 ASP H H 1 8.482 0.008 . 1 . . . . 11 ASP H . 6790 1 130 . 1 1 11 11 ASP HA H 1 4.378 0.026 . 1 . . . . 11 ASP HA . 6790 1 131 . 1 1 11 11 ASP HB2 H 1 2.708 0.018 . 2 . . . . 11 ASP HB2 . 6790 1 132 . 1 1 11 11 ASP HB3 H 1 2.938 0.019 . 2 . . . . 11 ASP HB3 . 6790 1 133 . 1 1 11 11 ASP CA C 13 57.706 0.078 . 1 . . . . 11 ASP CA . 6790 1 134 . 1 1 11 11 ASP CB C 13 40.316 0.050 . 1 . . . . 11 ASP CB . 6790 1 135 . 1 1 11 11 ASP N N 15 121.643 0.047 . 1 . . . . 11 ASP N . 6790 1 136 . 1 1 12 12 ILE H H 1 7.875 0.019 . 1 . . . . 12 ILE H . 6790 1 137 . 1 1 12 12 ILE HA H 1 3.895 0.018 . 1 . . . . 12 ILE HA . 6790 1 138 . 1 1 12 12 ILE HB H 1 2.071 0.019 . 1 . . . . 12 ILE HB . 6790 1 139 . 1 1 12 12 ILE HG12 H 1 1.871 0.004 . 2 . . . . 12 ILE HG12 . 6790 1 140 . 1 1 12 12 ILE HG13 H 1 1.285 0.002 . 2 . . . . 12 ILE HG13 . 6790 1 141 . 1 1 12 12 ILE HG21 H 1 0.990 0.014 . 1 . . . . 12 ILE QG2 . 6790 1 142 . 1 1 12 12 ILE HG22 H 1 0.990 0.014 . 1 . . . . 12 ILE QG2 . 6790 1 143 . 1 1 12 12 ILE HG23 H 1 0.990 0.014 . 1 . . . . 12 ILE QG2 . 6790 1 144 . 1 1 12 12 ILE HD11 H 1 0.847 0.005 . 1 . . . . 12 ILE QD1 . 6790 1 145 . 1 1 12 12 ILE HD12 H 1 0.847 0.005 . 1 . . . . 12 ILE QD1 . 6790 1 146 . 1 1 12 12 ILE HD13 H 1 0.847 0.005 . 1 . . . . 12 ILE QD1 . 6790 1 147 . 1 1 12 12 ILE C C 13 178.278 0.100 . 1 . . . . 12 ILE C . 6790 1 148 . 1 1 12 12 ILE CA C 13 65.023 0.070 . 1 . . . . 12 ILE CA . 6790 1 149 . 1 1 12 12 ILE CB C 13 38.234 0.090 . 1 . . . . 12 ILE CB . 6790 1 150 . 1 1 12 12 ILE CG1 C 13 30.345 0.025 . 1 . . . . 12 ILE CG1 . 6790 1 151 . 1 1 12 12 ILE CG2 C 13 17.332 0.131 . 1 . . . . 12 ILE CG2 . 6790 1 152 . 1 1 12 12 ILE CD1 C 13 14.080 0.133 . 1 . . . . 12 ILE CD1 . 6790 1 153 . 1 1 12 12 ILE N N 15 121.950 0.044 . 1 . . . . 12 ILE N . 6790 1 154 . 1 1 13 13 VAL H H 1 8.543 0.011 . 1 . . . . 13 VAL H . 6790 1 155 . 1 1 13 13 VAL HA H 1 3.476 0.018 . 1 . . . . 13 VAL HA . 6790 1 156 . 1 1 13 13 VAL HB H 1 2.294 0.018 . 1 . . . . 13 VAL HB . 6790 1 157 . 1 1 13 13 VAL HG11 H 1 1.195 0.017 . 2 . . . . 13 VAL QG1 . 6790 1 158 . 1 1 13 13 VAL HG12 H 1 1.195 0.017 . 2 . . . . 13 VAL QG1 . 6790 1 159 . 1 1 13 13 VAL HG13 H 1 1.195 0.017 . 2 . . . . 13 VAL QG1 . 6790 1 160 . 1 1 13 13 VAL HG21 H 1 0.975 0.008 . 2 . . . . 13 VAL QG2 . 6790 1 161 . 1 1 13 13 VAL HG22 H 1 0.975 0.008 . 2 . . . . 13 VAL QG2 . 6790 1 162 . 1 1 13 13 VAL HG23 H 1 0.975 0.008 . 2 . . . . 13 VAL QG2 . 6790 1 163 . 1 1 13 13 VAL C C 13 177.174 0.100 . 1 . . . . 13 VAL C . 6790 1 164 . 1 1 13 13 VAL CA C 13 67.497 0.084 . 1 . . . . 13 VAL CA . 6790 1 165 . 1 1 13 13 VAL CB C 13 31.601 0.105 . 1 . . . . 13 VAL CB . 6790 1 166 . 1 1 13 13 VAL CG1 C 13 24.307 0.086 . 1 . . . . 13 VAL CG1 . 6790 1 167 . 1 1 13 13 VAL CG2 C 13 21.892 0.026 . 1 . . . . 13 VAL CG2 . 6790 1 168 . 1 1 13 13 VAL N N 15 120.881 0.074 . 1 . . . . 13 VAL N . 6790 1 169 . 1 1 14 14 LYS H H 1 8.708 0.010 . 1 . . . . 14 LYS H . 6790 1 170 . 1 1 14 14 LYS HA H 1 3.799 0.017 . 1 . . . . 14 LYS HA . 6790 1 171 . 1 1 14 14 LYS HB2 H 1 2.043 0.005 . 1 . . . . 14 LYS HB2 . 6790 1 172 . 1 1 14 14 LYS HB3 H 1 1.991 0.005 . 1 . . . . 14 LYS HB3 . 6790 1 173 . 1 1 14 14 LYS HG2 H 1 1.366 0.008 . 1 . . . . 14 LYS HG2 . 6790 1 174 . 1 1 14 14 LYS HG3 H 1 1.818 0.004 . 1 . . . . 14 LYS HG3 . 6790 1 175 . 1 1 14 14 LYS HD2 H 1 1.730 0.010 . 2 . . . . 14 LYS HD2 . 6790 1 176 . 1 1 14 14 LYS HD3 H 1 1.730 0.010 . 2 . . . . 14 LYS HD3 . 6790 1 177 . 1 1 14 14 LYS HE2 H 1 2.970 0.005 . 2 . . . . 14 LYS HE2 . 6790 1 178 . 1 1 14 14 LYS HE3 H 1 2.841 0.002 . 2 . . . . 14 LYS HE3 . 6790 1 179 . 1 1 14 14 LYS C C 13 178.885 0.100 . 1 . . . . 14 LYS C . 6790 1 180 . 1 1 14 14 LYS CA C 13 60.804 0.100 . 1 . . . . 14 LYS CA . 6790 1 181 . 1 1 14 14 LYS CB C 13 32.407 0.059 . 1 . . . . 14 LYS CB . 6790 1 182 . 1 1 14 14 LYS CG C 13 26.552 0.087 . 1 . . . . 14 LYS CG . 6790 1 183 . 1 1 14 14 LYS CD C 13 29.626 0.047 . 1 . . . . 14 LYS CD . 6790 1 184 . 1 1 14 14 LYS CE C 13 42.024 0.128 . 1 . . . . 14 LYS CE . 6790 1 185 . 1 1 14 14 LYS N N 15 117.868 0.067 . 1 . . . . 14 LYS N . 6790 1 186 . 1 1 15 15 GLU H H 1 7.913 0.019 . 1 . . . . 15 GLU H . 6790 1 187 . 1 1 15 15 GLU HA H 1 4.132 0.015 . 1 . . . . 15 GLU HA . 6790 1 188 . 1 1 15 15 GLU HB2 H 1 2.176 0.032 . 2 . . . . 15 GLU HB2 . 6790 1 189 . 1 1 15 15 GLU HB3 H 1 2.176 0.032 . 2 . . . . 15 GLU HB3 . 6790 1 190 . 1 1 15 15 GLU HG2 H 1 2.249 0.005 . 2 . . . . 15 GLU HG2 . 6790 1 191 . 1 1 15 15 GLU HG3 H 1 2.363 0.005 . 2 . . . . 15 GLU HG3 . 6790 1 192 . 1 1 15 15 GLU C C 13 179.992 0.100 . 1 . . . . 15 GLU C . 6790 1 193 . 1 1 15 15 GLU CA C 13 59.059 0.117 . 1 . . . . 15 GLU CA . 6790 1 194 . 1 1 15 15 GLU CB C 13 29.704 0.010 . 1 . . . . 15 GLU CB . 6790 1 195 . 1 1 15 15 GLU CG C 13 35.928 0.050 . 1 . . . . 15 GLU CG . 6790 1 196 . 1 1 15 15 GLU N N 15 117.498 0.052 . 1 . . . . 15 GLU N . 6790 1 197 . 1 1 16 16 LYS H H 1 8.482 0.016 . 1 . . . . 16 LYS H . 6790 1 198 . 1 1 16 16 LYS HA H 1 4.248 0.008 . 1 . . . . 16 LYS HA . 6790 1 199 . 1 1 16 16 LYS HB2 H 1 1.892 0.005 . 2 . . . . 16 LYS HB2 . 6790 1 200 . 1 1 16 16 LYS HB3 H 1 2.001 0.005 . 2 . . . . 16 LYS HB3 . 6790 1 201 . 1 1 16 16 LYS HG2 H 1 1.336 0.005 . 2 . . . . 16 LYS HG2 . 6790 1 202 . 1 1 16 16 LYS HG3 H 1 1.790 0.005 . 2 . . . . 16 LYS HG3 . 6790 1 203 . 1 1 16 16 LYS HD2 H 1 1.786 0.005 . 2 . . . . 16 LYS HD2 . 6790 1 204 . 1 1 16 16 LYS HD3 H 1 1.786 0.005 . 2 . . . . 16 LYS HD3 . 6790 1 205 . 1 1 16 16 LYS HE2 H 1 3.034 0.005 . 2 . . . . 16 LYS HE2 . 6790 1 206 . 1 1 16 16 LYS HE3 H 1 3.034 0.005 . 2 . . . . 16 LYS HE3 . 6790 1 207 . 1 1 16 16 LYS C C 13 178.356 0.100 . 1 . . . . 16 LYS C . 6790 1 208 . 1 1 16 16 LYS CA C 13 57.226 0.081 . 1 . . . . 16 LYS CA . 6790 1 209 . 1 1 16 16 LYS CB C 13 31.237 0.045 . 1 . . . . 16 LYS CB . 6790 1 210 . 1 1 16 16 LYS CG C 13 24.402 0.050 . 1 . . . . 16 LYS CG . 6790 1 211 . 1 1 16 16 LYS CD C 13 27.407 0.050 . 1 . . . . 16 LYS CD . 6790 1 212 . 1 1 16 16 LYS CE C 13 41.860 0.145 . 1 . . . . 16 LYS CE . 6790 1 213 . 1 1 16 16 LYS N N 15 118.551 0.084 . 1 . . . . 16 LYS N . 6790 1 214 . 1 1 17 17 LEU H H 1 8.093 0.011 . 1 . . . . 17 LEU H . 6790 1 215 . 1 1 17 17 LEU HA H 1 4.397 0.012 . 1 . . . . 17 LEU HA . 6790 1 216 . 1 1 17 17 LEU HB2 H 1 1.703 0.026 . 2 . . . . 17 LEU HB2 . 6790 1 217 . 1 1 17 17 LEU HB3 H 1 1.703 0.026 . 2 . . . . 17 LEU HB3 . 6790 1 218 . 1 1 17 17 LEU HG H 1 1.857 0.005 . 1 . . . . 17 LEU HG . 6790 1 219 . 1 1 17 17 LEU HD11 H 1 0.833 0.006 . 2 . . . . 17 LEU QD1 . 6790 1 220 . 1 1 17 17 LEU HD12 H 1 0.833 0.006 . 2 . . . . 17 LEU QD1 . 6790 1 221 . 1 1 17 17 LEU HD13 H 1 0.833 0.006 . 2 . . . . 17 LEU QD1 . 6790 1 222 . 1 1 17 17 LEU HD21 H 1 0.833 0.006 . 2 . . . . 17 LEU QD2 . 6790 1 223 . 1 1 17 17 LEU HD22 H 1 0.833 0.006 . 2 . . . . 17 LEU QD2 . 6790 1 224 . 1 1 17 17 LEU HD23 H 1 0.833 0.006 . 2 . . . . 17 LEU QD2 . 6790 1 225 . 1 1 17 17 LEU C C 13 175.162 0.100 . 1 . . . . 17 LEU C . 6790 1 226 . 1 1 17 17 LEU CA C 13 54.508 0.040 . 1 . . . . 17 LEU CA . 6790 1 227 . 1 1 17 17 LEU CB C 13 40.917 0.047 . 1 . . . . 17 LEU CB . 6790 1 228 . 1 1 17 17 LEU CG C 13 26.689 0.050 . 1 . . . . 17 LEU CG . 6790 1 229 . 1 1 17 17 LEU CD1 C 13 22.210 0.050 . 1 . . . . 17 LEU CD1 . 6790 1 230 . 1 1 17 17 LEU CD2 C 13 22.210 0.050 . 1 . . . . 17 LEU CD2 . 6790 1 231 . 1 1 17 17 LEU N N 15 115.592 0.080 . 1 . . . . 17 LEU N . 6790 1 232 . 1 1 18 18 ALA H H 1 7.747 0.018 . 1 . . . . 18 ALA H . 6790 1 233 . 1 1 18 18 ALA HA H 1 4.111 0.019 . 1 . . . . 18 ALA HA . 6790 1 234 . 1 1 18 18 ALA HB1 H 1 1.400 0.017 . 1 . . . . 18 ALA QB . 6790 1 235 . 1 1 18 18 ALA HB2 H 1 1.400 0.017 . 1 . . . . 18 ALA QB . 6790 1 236 . 1 1 18 18 ALA HB3 H 1 1.400 0.017 . 1 . . . . 18 ALA QB . 6790 1 237 . 1 1 18 18 ALA C C 13 177.057 0.100 . 1 . . . . 18 ALA C . 6790 1 238 . 1 1 18 18 ALA CA C 13 52.469 0.091 . 1 . . . . 18 ALA CA . 6790 1 239 . 1 1 18 18 ALA CB C 13 16.341 0.118 . 1 . . . . 18 ALA CB . 6790 1 240 . 1 1 18 18 ALA N N 15 122.218 0.044 . 1 . . . . 18 ALA N . 6790 1 241 . 1 1 19 19 LEU H H 1 8.105 0.011 . 1 . . . . 19 LEU H . 6790 1 242 . 1 1 19 19 LEU HA H 1 4.369 0.017 . 1 . . . . 19 LEU HA . 6790 1 243 . 1 1 19 19 LEU HB2 H 1 1.760 0.014 . 1 . . . . 19 LEU HB2 . 6790 1 244 . 1 1 19 19 LEU HB3 H 1 1.418 0.017 . 1 . . . . 19 LEU HB3 . 6790 1 245 . 1 1 19 19 LEU HG H 1 1.771 0.005 . 1 . . . . 19 LEU HG . 6790 1 246 . 1 1 19 19 LEU HD11 H 1 0.993 0.005 . 1 . . . . 19 LEU QD1 . 6790 1 247 . 1 1 19 19 LEU HD12 H 1 0.993 0.005 . 1 . . . . 19 LEU QD1 . 6790 1 248 . 1 1 19 19 LEU HD13 H 1 0.993 0.005 . 1 . . . . 19 LEU QD1 . 6790 1 249 . 1 1 19 19 LEU HD21 H 1 0.934 0.005 . 1 . . . . 19 LEU QD2 . 6790 1 250 . 1 1 19 19 LEU HD22 H 1 0.934 0.005 . 1 . . . . 19 LEU QD2 . 6790 1 251 . 1 1 19 19 LEU HD23 H 1 0.934 0.005 . 1 . . . . 19 LEU QD2 . 6790 1 252 . 1 1 19 19 LEU C C 13 178.225 0.100 . 1 . . . . 19 LEU C . 6790 1 253 . 1 1 19 19 LEU CA C 13 54.566 0.087 . 1 . . . . 19 LEU CA . 6790 1 254 . 1 1 19 19 LEU CB C 13 42.402 0.089 . 1 . . . . 19 LEU CB . 6790 1 255 . 1 1 19 19 LEU CG C 13 26.632 0.117 . 1 . . . . 19 LEU CG . 6790 1 256 . 1 1 19 19 LEU CD1 C 13 22.563 0.029 . 1 . . . . 19 LEU CD1 . 6790 1 257 . 1 1 19 19 LEU CD2 C 13 26.529 0.028 . 1 . . . . 19 LEU CD2 . 6790 1 258 . 1 1 19 19 LEU N N 15 117.159 0.029 . 1 . . . . 19 LEU N . 6790 1 259 . 1 1 20 20 GLY H H 1 8.765 0.012 . 1 . . . . 20 GLY H . 6790 1 260 . 1 1 20 20 GLY HA2 H 1 4.150 0.018 . 2 . . . . 20 GLY HA2 . 6790 1 261 . 1 1 20 20 GLY HA3 H 1 3.935 0.017 . 2 . . . . 20 GLY HA3 . 6790 1 262 . 1 1 20 20 GLY C C 13 174.603 0.100 . 1 . . . . 20 GLY C . 6790 1 263 . 1 1 20 20 GLY CA C 13 44.432 0.132 . 1 . . . . 20 GLY CA . 6790 1 264 . 1 1 20 20 GLY N N 15 109.562 0.069 . 1 . . . . 20 GLY N . 6790 1 265 . 1 1 21 21 ALA H H 1 8.638 0.011 . 1 . . . . 21 ALA H . 6790 1 266 . 1 1 21 21 ALA HA H 1 4.065 0.012 . 1 . . . . 21 ALA HA . 6790 1 267 . 1 1 21 21 ALA HB1 H 1 1.425 0.017 . 1 . . . . 21 ALA QB . 6790 1 268 . 1 1 21 21 ALA HB2 H 1 1.425 0.017 . 1 . . . . 21 ALA QB . 6790 1 269 . 1 1 21 21 ALA HB3 H 1 1.425 0.017 . 1 . . . . 21 ALA QB . 6790 1 270 . 1 1 21 21 ALA C C 13 178.211 0.100 . 1 . . . . 21 ALA C . 6790 1 271 . 1 1 21 21 ALA CA C 13 54.357 0.078 . 1 . . . . 21 ALA CA . 6790 1 272 . 1 1 21 21 ALA CB C 13 18.801 0.088 . 1 . . . . 21 ALA CB . 6790 1 273 . 1 1 21 21 ALA N N 15 122.305 0.022 . 1 . . . . 21 ALA N . 6790 1 274 . 1 1 22 22 ASP H H 1 8.784 0.013 . 1 . . . . 22 ASP H . 6790 1 275 . 1 1 22 22 ASP HA H 1 4.444 0.017 . 1 . . . . 22 ASP HA . 6790 1 276 . 1 1 22 22 ASP HB2 H 1 2.692 0.015 . 2 . . . . 22 ASP HB2 . 6790 1 277 . 1 1 22 22 ASP HB3 H 1 2.692 0.015 . 2 . . . . 22 ASP HB3 . 6790 1 278 . 1 1 22 22 ASP C C 13 175.869 0.100 . 1 . . . . 22 ASP C . 6790 1 279 . 1 1 22 22 ASP CA C 13 53.859 0.091 . 1 . . . . 22 ASP CA . 6790 1 280 . 1 1 22 22 ASP CB C 13 40.169 0.047 . 1 . . . . 22 ASP CB . 6790 1 281 . 1 1 22 22 ASP N N 15 113.438 0.027 . 1 . . . . 22 ASP N . 6790 1 282 . 1 1 23 23 VAL H H 1 7.412 0.015 . 1 . . . . 23 VAL H . 6790 1 283 . 1 1 23 23 VAL HA H 1 3.909 0.018 . 1 . . . . 23 VAL HA . 6790 1 284 . 1 1 23 23 VAL HB H 1 2.061 0.015 . 1 . . . . 23 VAL HB . 6790 1 285 . 1 1 23 23 VAL HG11 H 1 0.900 0.012 . 2 . . . . 23 VAL QG1 . 6790 1 286 . 1 1 23 23 VAL HG12 H 1 0.900 0.012 . 2 . . . . 23 VAL QG1 . 6790 1 287 . 1 1 23 23 VAL HG13 H 1 0.900 0.012 . 2 . . . . 23 VAL QG1 . 6790 1 288 . 1 1 23 23 VAL HG21 H 1 0.971 0.022 . 2 . . . . 23 VAL QG2 . 6790 1 289 . 1 1 23 23 VAL HG22 H 1 0.971 0.022 . 2 . . . . 23 VAL QG2 . 6790 1 290 . 1 1 23 23 VAL HG23 H 1 0.971 0.022 . 2 . . . . 23 VAL QG2 . 6790 1 291 . 1 1 23 23 VAL C C 13 175.200 0.100 . 1 . . . . 23 VAL C . 6790 1 292 . 1 1 23 23 VAL CA C 13 62.881 0.054 . 1 . . . . 23 VAL CA . 6790 1 293 . 1 1 23 23 VAL CB C 13 31.982 0.079 . 1 . . . . 23 VAL CB . 6790 1 294 . 1 1 23 23 VAL CG1 C 13 21.409 0.027 . 1 . . . . 23 VAL CG1 . 6790 1 295 . 1 1 23 23 VAL CG2 C 13 21.662 0.004 . 1 . . . . 23 VAL CG2 . 6790 1 296 . 1 1 23 23 VAL N N 15 122.196 0.069 . 1 . . . . 23 VAL N . 6790 1 297 . 1 1 24 24 VAL H H 1 8.547 0.009 . 1 . . . . 24 VAL H . 6790 1 298 . 1 1 24 24 VAL HA H 1 3.950 0.025 . 1 . . . . 24 VAL HA . 6790 1 299 . 1 1 24 24 VAL HB H 1 1.945 0.015 . 1 . . . . 24 VAL HB . 6790 1 300 . 1 1 24 24 VAL HG11 H 1 0.845 0.006 . 2 . . . . 24 VAL QG1 . 6790 1 301 . 1 1 24 24 VAL HG12 H 1 0.845 0.006 . 2 . . . . 24 VAL QG1 . 6790 1 302 . 1 1 24 24 VAL HG13 H 1 0.845 0.006 . 2 . . . . 24 VAL QG1 . 6790 1 303 . 1 1 24 24 VAL HG21 H 1 0.951 0.025 . 2 . . . . 24 VAL QG2 . 6790 1 304 . 1 1 24 24 VAL HG22 H 1 0.951 0.025 . 2 . . . . 24 VAL QG2 . 6790 1 305 . 1 1 24 24 VAL HG23 H 1 0.951 0.025 . 2 . . . . 24 VAL QG2 . 6790 1 306 . 1 1 24 24 VAL C C 13 175.534 0.100 . 1 . . . . 24 VAL C . 6790 1 307 . 1 1 24 24 VAL CA C 13 62.720 0.070 . 1 . . . . 24 VAL CA . 6790 1 308 . 1 1 24 24 VAL CB C 13 32.136 0.060 . 1 . . . . 24 VAL CB . 6790 1 309 . 1 1 24 24 VAL CG1 C 13 21.153 0.030 . 1 . . . . 24 VAL CG1 . 6790 1 310 . 1 1 24 24 VAL CG2 C 13 21.182 0.050 . 1 . . . . 24 VAL CG2 . 6790 1 311 . 1 1 24 24 VAL N N 15 129.339 0.047 . 1 . . . . 24 VAL N . 6790 1 312 . 1 1 25 25 VAL H H 1 8.576 0.009 . 1 . . . . 25 VAL H . 6790 1 313 . 1 1 25 25 VAL HA H 1 4.228 0.015 . 1 . . . . 25 VAL HA . 6790 1 314 . 1 1 25 25 VAL HB H 1 1.899 0.018 . 1 . . . . 25 VAL HB . 6790 1 315 . 1 1 25 25 VAL HG11 H 1 0.840 0.017 . 2 . . . . 25 VAL QG1 . 6790 1 316 . 1 1 25 25 VAL HG12 H 1 0.840 0.017 . 2 . . . . 25 VAL QG1 . 6790 1 317 . 1 1 25 25 VAL HG13 H 1 0.840 0.017 . 2 . . . . 25 VAL QG1 . 6790 1 318 . 1 1 25 25 VAL HG21 H 1 0.840 0.017 . 2 . . . . 25 VAL QG2 . 6790 1 319 . 1 1 25 25 VAL HG22 H 1 0.840 0.017 . 2 . . . . 25 VAL QG2 . 6790 1 320 . 1 1 25 25 VAL HG23 H 1 0.840 0.017 . 2 . . . . 25 VAL QG2 . 6790 1 321 . 1 1 25 25 VAL C C 13 175.506 0.100 . 1 . . . . 25 VAL C . 6790 1 322 . 1 1 25 25 VAL CA C 13 61.686 0.117 . 1 . . . . 25 VAL CA . 6790 1 323 . 1 1 25 25 VAL CB C 13 33.188 0.049 . 1 . . . . 25 VAL CB . 6790 1 324 . 1 1 25 25 VAL CG1 C 13 21.981 0.127 . 1 . . . . 25 VAL CG1 . 6790 1 325 . 1 1 25 25 VAL N N 15 129.345 0.048 . 1 . . . . 25 VAL N . 6790 1 326 . 1 1 26 26 THR H H 1 9.079 0.008 . 1 . . . . 26 THR H . 6790 1 327 . 1 1 26 26 THR HA H 1 4.723 0.017 . 1 . . . . 26 THR HA . 6790 1 328 . 1 1 26 26 THR HB H 1 4.543 0.013 . 1 . . . . 26 THR HB . 6790 1 329 . 1 1 26 26 THR HG21 H 1 1.126 0.005 . 1 . . . . 26 THR QG2 . 6790 1 330 . 1 1 26 26 THR HG22 H 1 1.126 0.005 . 1 . . . . 26 THR QG2 . 6790 1 331 . 1 1 26 26 THR HG23 H 1 1.126 0.005 . 1 . . . . 26 THR QG2 . 6790 1 332 . 1 1 26 26 THR C C 13 175.015 0.100 . 1 . . . . 26 THR C . 6790 1 333 . 1 1 26 26 THR CA C 13 59.340 0.112 . 1 . . . . 26 THR CA . 6790 1 334 . 1 1 26 26 THR CB C 13 72.254 0.156 . 1 . . . . 26 THR CB . 6790 1 335 . 1 1 26 26 THR CG2 C 13 21.464 0.131 . 1 . . . . 26 THR CG2 . 6790 1 336 . 1 1 26 26 THR N N 15 118.779 0.049 . 1 . . . . 26 THR N . 6790 1 337 . 1 1 27 27 ALA H H 1 8.849 0.011 . 1 . . . . 27 ALA H . 6790 1 338 . 1 1 27 27 ALA HA H 1 3.755 0.016 . 1 . . . . 27 ALA HA . 6790 1 339 . 1 1 27 27 ALA HB1 H 1 1.495 0.015 . 1 . . . . 27 ALA QB . 6790 1 340 . 1 1 27 27 ALA HB2 H 1 1.495 0.015 . 1 . . . . 27 ALA QB . 6790 1 341 . 1 1 27 27 ALA HB3 H 1 1.495 0.015 . 1 . . . . 27 ALA QB . 6790 1 342 . 1 1 27 27 ALA C C 13 176.793 0.100 . 1 . . . . 27 ALA C . 6790 1 343 . 1 1 27 27 ALA CA C 13 54.968 0.070 . 1 . . . . 27 ALA CA . 6790 1 344 . 1 1 27 27 ALA CB C 13 19.209 0.070 . 1 . . . . 27 ALA CB . 6790 1 345 . 1 1 27 27 ALA N N 15 121.032 0.055 . 1 . . . . 27 ALA N . 6790 1 346 . 1 1 28 28 ASP H H 1 7.776 0.016 . 1 . . . . 28 ASP H . 6790 1 347 . 1 1 28 28 ASP HA H 1 4.664 0.016 . 1 . . . . 28 ASP HA . 6790 1 348 . 1 1 28 28 ASP HB2 H 1 2.459 0.017 . 2 . . . . 28 ASP HB2 . 6790 1 349 . 1 1 28 28 ASP HB3 H 1 2.772 0.015 . 2 . . . . 28 ASP HB3 . 6790 1 350 . 1 1 28 28 ASP C C 13 176.302 0.100 . 1 . . . . 28 ASP C . 6790 1 351 . 1 1 28 28 ASP CA C 13 53.580 0.073 . 1 . . . . 28 ASP CA . 6790 1 352 . 1 1 28 28 ASP CB C 13 41.349 0.104 . 1 . . . . 28 ASP CB . 6790 1 353 . 1 1 28 28 ASP N N 15 110.336 0.051 . 1 . . . . 28 ASP N . 6790 1 354 . 1 1 29 29 SER H H 1 7.912 0.015 . 1 . . . . 29 SER H . 6790 1 355 . 1 1 29 29 SER HA H 1 4.261 0.017 . 1 . . . . 29 SER HA . 6790 1 356 . 1 1 29 29 SER HB2 H 1 3.933 0.005 . 2 . . . . 29 SER HB2 . 6790 1 357 . 1 1 29 29 SER HB3 H 1 3.745 0.015 . 2 . . . . 29 SER HB3 . 6790 1 358 . 1 1 29 29 SER C C 13 172.584 0.100 . 1 . . . . 29 SER C . 6790 1 359 . 1 1 29 29 SER CA C 13 61.076 0.090 . 1 . . . . 29 SER CA . 6790 1 360 . 1 1 29 29 SER CB C 13 63.200 0.091 . 1 . . . . 29 SER CB . 6790 1 361 . 1 1 29 29 SER N N 15 118.602 0.059 . 1 . . . . 29 SER N . 6790 1 362 . 1 1 30 30 GLU H H 1 8.661 0.008 . 1 . . . . 30 GLU H . 6790 1 363 . 1 1 30 30 GLU HA H 1 4.858 0.015 . 1 . . . . 30 GLU HA . 6790 1 364 . 1 1 30 30 GLU HB2 H 1 1.836 0.017 . 2 . . . . 30 GLU HB2 . 6790 1 365 . 1 1 30 30 GLU HB3 H 1 2.248 0.020 . 2 . . . . 30 GLU HB3 . 6790 1 366 . 1 1 30 30 GLU HG2 H 1 2.203 0.005 . 2 . . . . 30 GLU HG2 . 6790 1 367 . 1 1 30 30 GLU HG3 H 1 2.352 0.005 . 2 . . . . 30 GLU HG3 . 6790 1 368 . 1 1 30 30 GLU CA C 13 53.982 0.112 . 1 . . . . 30 GLU CA . 6790 1 369 . 1 1 30 30 GLU CB C 13 31.617 0.038 . 1 . . . . 30 GLU CB . 6790 1 370 . 1 1 30 30 GLU CG C 13 36.983 0.033 . 1 . . . . 30 GLU CG . 6790 1 371 . 1 1 30 30 GLU N N 15 121.993 0.051 . 1 . . . . 30 GLU N . 6790 1 372 . 1 1 31 31 PHE HA H 1 3.922 0.005 . 1 . . . . 31 PHE HA . 6790 1 373 . 1 1 31 31 PHE HB2 H 1 3.039 0.006 . 2 . . . . 31 PHE HB2 . 6790 1 374 . 1 1 31 31 PHE HB3 H 1 3.039 0.006 . 2 . . . . 31 PHE HB3 . 6790 1 375 . 1 1 31 31 PHE HD1 H 1 7.086 0.005 . 3 . . . . 31 PHE HD1 . 6790 1 376 . 1 1 31 31 PHE HD2 H 1 7.086 0.005 . 3 . . . . 31 PHE HD2 . 6790 1 377 . 1 1 31 31 PHE HE1 H 1 6.835 0.005 . 3 . . . . 31 PHE HE1 . 6790 1 378 . 1 1 31 31 PHE HE2 H 1 6.835 0.005 . 3 . . . . 31 PHE HE2 . 6790 1 379 . 1 1 31 31 PHE CA C 13 62.574 0.050 . 1 . . . . 31 PHE CA . 6790 1 380 . 1 1 31 31 PHE CB C 13 39.159 0.050 . 1 . . . . 31 PHE CB . 6790 1 381 . 1 1 31 31 PHE N N 15 121.863 0.080 . 1 . . . . 31 PHE N . 6790 1 382 . 1 1 32 32 SER H H 1 9.595 0.005 . 1 . . . . 32 SER H . 6790 1 383 . 1 1 32 32 SER N N 15 113.309 0.039 . 1 . . . . 32 SER N . 6790 1 384 . 1 1 33 33 LYS H H 1 7.051 0.009 . 1 . . . . 33 LYS H . 6790 1 385 . 1 1 33 33 LYS N N 15 122.374 0.074 . 1 . . . . 33 LYS N . 6790 1 386 . 1 1 38 38 SER H H 1 8.995 0.009 . 1 . . . . 38 SER H . 6790 1 387 . 1 1 38 38 SER N N 15 114.451 0.052 . 1 . . . . 38 SER N . 6790 1 388 . 1 1 39 39 LEU H H 1 8.258 0.010 . 1 . . . . 39 LEU H . 6790 1 389 . 1 1 39 39 LEU N N 15 124.316 0.016 . 1 . . . . 39 LEU N . 6790 1 390 . 1 1 40 40 ASP H H 1 8.499 0.010 . 1 . . . . 40 ASP H . 6790 1 391 . 1 1 40 40 ASP N N 15 119.953 0.010 . 1 . . . . 40 ASP N . 6790 1 392 . 1 1 41 41 THR H H 1 7.946 0.008 . 1 . . . . 41 THR H . 6790 1 393 . 1 1 41 41 THR HA H 1 3.625 0.009 . 1 . . . . 41 THR HA . 6790 1 394 . 1 1 41 41 THR HB H 1 4.213 0.005 . 1 . . . . 41 THR HB . 6790 1 395 . 1 1 41 41 THR HG21 H 1 1.120 0.008 . 1 . . . . 41 THR QG2 . 6790 1 396 . 1 1 41 41 THR HG22 H 1 1.120 0.008 . 1 . . . . 41 THR QG2 . 6790 1 397 . 1 1 41 41 THR HG23 H 1 1.120 0.008 . 1 . . . . 41 THR QG2 . 6790 1 398 . 1 1 41 41 THR CA C 13 66.984 0.191 . 1 . . . . 41 THR CA . 6790 1 399 . 1 1 41 41 THR CB C 13 68.467 0.024 . 1 . . . . 41 THR CB . 6790 1 400 . 1 1 41 41 THR CG2 C 13 22.262 0.074 . 1 . . . . 41 THR CG2 . 6790 1 401 . 1 1 41 41 THR N N 15 113.193 0.062 . 1 . . . . 41 THR N . 6790 1 402 . 1 1 42 42 VAL H H 1 7.559 0.003 . 1 . . . . 42 VAL H . 6790 1 403 . 1 1 42 42 VAL HA H 1 3.598 0.003 . 1 . . . . 42 VAL HA . 6790 1 404 . 1 1 42 42 VAL HB H 1 2.187 0.005 . 1 . . . . 42 VAL HB . 6790 1 405 . 1 1 42 42 VAL CA C 13 66.687 0.114 . 1 . . . . 42 VAL CA . 6790 1 406 . 1 1 42 42 VAL CB C 13 31.928 0.050 . 1 . . . . 42 VAL CB . 6790 1 407 . 1 1 42 42 VAL N N 15 119.735 0.038 . 1 . . . . 42 VAL N . 6790 1 408 . 1 1 43 43 GLU H H 1 7.770 0.007 . 1 . . . . 43 GLU H . 6790 1 409 . 1 1 43 43 GLU HA H 1 4.102 0.005 . 1 . . . . 43 GLU HA . 6790 1 410 . 1 1 43 43 GLU CA C 13 59.079 0.071 . 1 . . . . 43 GLU CA . 6790 1 411 . 1 1 43 43 GLU N N 15 118.635 0.029 . 1 . . . . 43 GLU N . 6790 1 412 . 1 1 44 44 ILE H H 1 8.214 0.005 . 1 . . . . 44 ILE H . 6790 1 413 . 1 1 44 44 ILE HA H 1 3.521 0.021 . 1 . . . . 44 ILE HA . 6790 1 414 . 1 1 44 44 ILE HB H 1 1.934 0.012 . 1 . . . . 44 ILE HB . 6790 1 415 . 1 1 44 44 ILE HG12 H 1 0.822 0.006 . 1 . . . . 44 ILE HG12 . 6790 1 416 . 1 1 44 44 ILE HG13 H 1 1.937 0.012 . 1 . . . . 44 ILE HG13 . 6790 1 417 . 1 1 44 44 ILE HG21 H 1 0.813 0.005 . 1 . . . . 44 ILE QG2 . 6790 1 418 . 1 1 44 44 ILE HG22 H 1 0.813 0.005 . 1 . . . . 44 ILE QG2 . 6790 1 419 . 1 1 44 44 ILE HG23 H 1 0.813 0.005 . 1 . . . . 44 ILE QG2 . 6790 1 420 . 1 1 44 44 ILE HD11 H 1 0.845 0.005 . 1 . . . . 44 ILE QD1 . 6790 1 421 . 1 1 44 44 ILE HD12 H 1 0.845 0.005 . 1 . . . . 44 ILE QD1 . 6790 1 422 . 1 1 44 44 ILE HD13 H 1 0.845 0.005 . 1 . . . . 44 ILE QD1 . 6790 1 423 . 1 1 44 44 ILE C C 13 177.449 0.100 . 1 . . . . 44 ILE C . 6790 1 424 . 1 1 44 44 ILE CA C 13 66.464 0.050 . 1 . . . . 44 ILE CA . 6790 1 425 . 1 1 44 44 ILE CB C 13 38.026 0.037 . 1 . . . . 44 ILE CB . 6790 1 426 . 1 1 44 44 ILE CG1 C 13 30.443 0.088 . 1 . . . . 44 ILE CG1 . 6790 1 427 . 1 1 44 44 ILE CG2 C 13 17.409 0.050 . 1 . . . . 44 ILE CG2 . 6790 1 428 . 1 1 44 44 ILE CD1 C 13 13.431 0.032 . 1 . . . . 44 ILE CD1 . 6790 1 429 . 1 1 44 44 ILE N N 15 119.928 0.013 . 1 . . . . 44 ILE N . 6790 1 430 . 1 1 45 45 VAL H H 1 8.519 0.010 . 1 . . . . 45 VAL H . 6790 1 431 . 1 1 45 45 VAL HA H 1 3.425 0.021 . 1 . . . . 45 VAL HA . 6790 1 432 . 1 1 45 45 VAL HB H 1 2.257 0.019 . 1 . . . . 45 VAL HB . 6790 1 433 . 1 1 45 45 VAL HG11 H 1 1.003 0.016 . 1 . . . . 45 VAL QG1 . 6790 1 434 . 1 1 45 45 VAL HG12 H 1 1.003 0.016 . 1 . . . . 45 VAL QG1 . 6790 1 435 . 1 1 45 45 VAL HG13 H 1 1.003 0.016 . 1 . . . . 45 VAL QG1 . 6790 1 436 . 1 1 45 45 VAL HG21 H 1 0.868 0.003 . 1 . . . . 45 VAL QG2 . 6790 1 437 . 1 1 45 45 VAL HG22 H 1 0.868 0.003 . 1 . . . . 45 VAL QG2 . 6790 1 438 . 1 1 45 45 VAL HG23 H 1 0.868 0.003 . 1 . . . . 45 VAL QG2 . 6790 1 439 . 1 1 45 45 VAL C C 13 177.864 0.100 . 1 . . . . 45 VAL C . 6790 1 440 . 1 1 45 45 VAL CA C 13 68.130 0.080 . 1 . . . . 45 VAL CA . 6790 1 441 . 1 1 45 45 VAL CB C 13 31.426 0.017 . 1 . . . . 45 VAL CB . 6790 1 442 . 1 1 45 45 VAL CG1 C 13 24.231 0.050 . 1 . . . . 45 VAL CG1 . 6790 1 443 . 1 1 45 45 VAL CG2 C 13 21.536 0.050 . 1 . . . . 45 VAL CG2 . 6790 1 444 . 1 1 45 45 VAL N N 15 119.679 0.027 . 1 . . . . 45 VAL N . 6790 1 445 . 1 1 46 46 MET H H 1 8.384 0.014 . 1 . . . . 46 MET H . 6790 1 446 . 1 1 46 46 MET HA H 1 4.398 0.014 . 1 . . . . 46 MET HA . 6790 1 447 . 1 1 46 46 MET HB2 H 1 2.230 0.017 . 2 . . . . 46 MET HB2 . 6790 1 448 . 1 1 46 46 MET HB3 H 1 2.230 0.017 . 2 . . . . 46 MET HB3 . 6790 1 449 . 1 1 46 46 MET HG2 H 1 2.649 0.005 . 2 . . . . 46 MET HG2 . 6790 1 450 . 1 1 46 46 MET HG3 H 1 2.858 0.005 . 2 . . . . 46 MET HG3 . 6790 1 451 . 1 1 46 46 MET HE1 H 1 2.147 0.005 . 1 . . . . 46 MET QE . 6790 1 452 . 1 1 46 46 MET HE2 H 1 2.147 0.005 . 1 . . . . 46 MET QE . 6790 1 453 . 1 1 46 46 MET HE3 H 1 2.147 0.005 . 1 . . . . 46 MET QE . 6790 1 454 . 1 1 46 46 MET C C 13 179.270 0.100 . 1 . . . . 46 MET C . 6790 1 455 . 1 1 46 46 MET CA C 13 59.139 0.093 . 1 . . . . 46 MET CA . 6790 1 456 . 1 1 46 46 MET CB C 13 32.696 0.051 . 1 . . . . 46 MET CB . 6790 1 457 . 1 1 46 46 MET CG C 13 32.091 0.062 . 1 . . . . 46 MET CG . 6790 1 458 . 1 1 46 46 MET CE C 13 16.850 0.021 . 1 . . . . 46 MET CE . 6790 1 459 . 1 1 46 46 MET N N 15 117.501 0.048 . 1 . . . . 46 MET N . 6790 1 460 . 1 1 47 47 ASN H H 1 8.165 0.016 . 1 . . . . 47 ASN H . 6790 1 461 . 1 1 47 47 ASN HA H 1 4.693 0.017 . 1 . . . . 47 ASN HA . 6790 1 462 . 1 1 47 47 ASN HB2 H 1 2.941 0.017 . 1 . . . . 47 ASN HB2 . 6790 1 463 . 1 1 47 47 ASN HB3 H 1 2.820 0.026 . 1 . . . . 47 ASN HB3 . 6790 1 464 . 1 1 47 47 ASN HD21 H 1 7.306 0.005 . 1 . . . . 47 ASN HD21 . 6790 1 465 . 1 1 47 47 ASN HD22 H 1 7.557 0.005 . 1 . . . . 47 ASN HD22 . 6790 1 466 . 1 1 47 47 ASN C C 13 179.084 0.100 . 1 . . . . 47 ASN C . 6790 1 467 . 1 1 47 47 ASN CA C 13 55.985 0.105 . 1 . . . . 47 ASN CA . 6790 1 468 . 1 1 47 47 ASN CB C 13 39.292 0.061 . 1 . . . . 47 ASN CB . 6790 1 469 . 1 1 47 47 ASN N N 15 118.318 0.063 . 1 . . . . 47 ASN N . 6790 1 470 . 1 1 47 47 ASN ND2 N 15 110.918 0.055 . 1 . . . . 47 ASN ND2 . 6790 1 471 . 1 1 48 48 LEU H H 1 8.737 0.015 . 1 . . . . 48 LEU H . 6790 1 472 . 1 1 48 48 LEU HA H 1 4.279 0.018 . 1 . . . . 48 LEU HA . 6790 1 473 . 1 1 48 48 LEU HB2 H 1 2.337 0.015 . 1 . . . . 48 LEU HB2 . 6790 1 474 . 1 1 48 48 LEU HB3 H 1 1.403 0.019 . 1 . . . . 48 LEU HB3 . 6790 1 475 . 1 1 48 48 LEU HG H 1 2.186 0.005 . 1 . . . . 48 LEU HG . 6790 1 476 . 1 1 48 48 LEU HD11 H 1 1.167 0.005 . 2 . . . . 48 LEU QD1 . 6790 1 477 . 1 1 48 48 LEU HD12 H 1 1.167 0.005 . 2 . . . . 48 LEU QD1 . 6790 1 478 . 1 1 48 48 LEU HD13 H 1 1.167 0.005 . 2 . . . . 48 LEU QD1 . 6790 1 479 . 1 1 48 48 LEU HD21 H 1 0.916 0.005 . 2 . . . . 48 LEU QD2 . 6790 1 480 . 1 1 48 48 LEU HD22 H 1 0.916 0.005 . 2 . . . . 48 LEU QD2 . 6790 1 481 . 1 1 48 48 LEU HD23 H 1 0.916 0.005 . 2 . . . . 48 LEU QD2 . 6790 1 482 . 1 1 48 48 LEU C C 13 178.803 0.100 . 1 . . . . 48 LEU C . 6790 1 483 . 1 1 48 48 LEU CA C 13 58.543 0.079 . 1 . . . . 48 LEU CA . 6790 1 484 . 1 1 48 48 LEU CB C 13 41.927 0.034 . 1 . . . . 48 LEU CB . 6790 1 485 . 1 1 48 48 LEU CG C 13 26.989 0.078 . 1 . . . . 48 LEU CG . 6790 1 486 . 1 1 48 48 LEU CD1 C 13 25.099 0.045 . 1 . . . . 48 LEU CD1 . 6790 1 487 . 1 1 48 48 LEU CD2 C 13 27.210 0.082 . 1 . . . . 48 LEU CD2 . 6790 1 488 . 1 1 48 48 LEU N N 15 122.350 0.058 . 1 . . . . 48 LEU N . 6790 1 489 . 1 1 49 49 GLU H H 1 8.917 0.011 . 1 . . . . 49 GLU H . 6790 1 490 . 1 1 49 49 GLU HA H 1 4.037 0.020 . 1 . . . . 49 GLU HA . 6790 1 491 . 1 1 49 49 GLU HB2 H 1 2.497 0.022 . 1 . . . . 49 GLU HB2 . 6790 1 492 . 1 1 49 49 GLU HB3 H 1 2.302 0.028 . 1 . . . . 49 GLU HB3 . 6790 1 493 . 1 1 49 49 GLU HG2 H 1 2.261 0.005 . 2 . . . . 49 GLU HG2 . 6790 1 494 . 1 1 49 49 GLU HG3 H 1 2.866 0.008 . 2 . . . . 49 GLU HG3 . 6790 1 495 . 1 1 49 49 GLU C C 13 179.811 0.100 . 1 . . . . 49 GLU C . 6790 1 496 . 1 1 49 49 GLU CA C 13 60.223 0.086 . 1 . . . . 49 GLU CA . 6790 1 497 . 1 1 49 49 GLU CB C 13 29.512 0.114 . 1 . . . . 49 GLU CB . 6790 1 498 . 1 1 49 49 GLU CG C 13 37.019 0.188 . 1 . . . . 49 GLU CG . 6790 1 499 . 1 1 49 49 GLU N N 15 119.679 0.045 . 1 . . . . 49 GLU N . 6790 1 500 . 1 1 50 50 GLU H H 1 7.988 0.018 . 1 . . . . 50 GLU H . 6790 1 501 . 1 1 50 50 GLU HA H 1 4.120 0.013 . 1 . . . . 50 GLU HA . 6790 1 502 . 1 1 50 50 GLU HB2 H 1 2.227 0.027 . 2 . . . . 50 GLU HB2 . 6790 1 503 . 1 1 50 50 GLU HB3 H 1 2.227 0.027 . 2 . . . . 50 GLU HB3 . 6790 1 504 . 1 1 50 50 GLU HG2 H 1 2.417 0.005 . 2 . . . . 50 GLU HG2 . 6790 1 505 . 1 1 50 50 GLU HG3 H 1 2.417 0.005 . 2 . . . . 50 GLU HG3 . 6790 1 506 . 1 1 50 50 GLU C C 13 178.946 0.100 . 1 . . . . 50 GLU C . 6790 1 507 . 1 1 50 50 GLU CA C 13 58.937 0.029 . 1 . . . . 50 GLU CA . 6790 1 508 . 1 1 50 50 GLU CB C 13 29.780 0.011 . 1 . . . . 50 GLU CB . 6790 1 509 . 1 1 50 50 GLU CG C 13 35.907 0.050 . 1 . . . . 50 GLU CG . 6790 1 510 . 1 1 50 50 GLU N N 15 118.618 0.057 . 1 . . . . 50 GLU N . 6790 1 511 . 1 1 51 51 GLU H H 1 8.280 0.016 . 1 . . . . 51 GLU H . 6790 1 512 . 1 1 51 51 GLU HA H 1 3.962 0.020 . 1 . . . . 51 GLU HA . 6790 1 513 . 1 1 51 51 GLU HB2 H 1 2.085 0.017 . 2 . . . . 51 GLU HB2 . 6790 1 514 . 1 1 51 51 GLU HB3 H 1 1.711 0.018 . 2 . . . . 51 GLU HB3 . 6790 1 515 . 1 1 51 51 GLU HG2 H 1 1.288 0.005 . 2 . . . . 51 GLU HG2 . 6790 1 516 . 1 1 51 51 GLU HG3 H 1 1.842 0.005 . 2 . . . . 51 GLU HG3 . 6790 1 517 . 1 1 51 51 GLU C C 13 177.922 0.100 . 1 . . . . 51 GLU C . 6790 1 518 . 1 1 51 51 GLU CA C 13 58.532 0.083 . 1 . . . . 51 GLU CA . 6790 1 519 . 1 1 51 51 GLU CB C 13 29.658 0.091 . 1 . . . . 51 GLU CB . 6790 1 520 . 1 1 51 51 GLU CG C 13 34.662 0.031 . 1 . . . . 51 GLU CG . 6790 1 521 . 1 1 51 51 GLU N N 15 118.884 0.037 . 1 . . . . 51 GLU N . 6790 1 522 . 1 1 52 52 PHE H H 1 8.119 0.016 . 1 . . . . 52 PHE H . 6790 1 523 . 1 1 52 52 PHE HA H 1 4.588 0.019 . 1 . . . . 52 PHE HA . 6790 1 524 . 1 1 52 52 PHE HB2 H 1 3.246 0.020 . 1 . . . . 52 PHE HB2 . 6790 1 525 . 1 1 52 52 PHE HB3 H 1 2.805 0.021 . 1 . . . . 52 PHE HB3 . 6790 1 526 . 1 1 52 52 PHE HD1 H 1 7.586 0.030 . 3 . . . . 52 PHE HD1 . 6790 1 527 . 1 1 52 52 PHE HD2 H 1 7.586 0.030 . 3 . . . . 52 PHE HD2 . 6790 1 528 . 1 1 52 52 PHE HE1 H 1 7.289 0.030 . 3 . . . . 52 PHE HE1 . 6790 1 529 . 1 1 52 52 PHE HE2 H 1 7.289 0.030 . 3 . . . . 52 PHE HE2 . 6790 1 530 . 1 1 52 52 PHE C C 13 175.977 0.100 . 1 . . . . 52 PHE C . 6790 1 531 . 1 1 52 52 PHE CA C 13 59.302 0.077 . 1 . . . . 52 PHE CA . 6790 1 532 . 1 1 52 52 PHE CB C 13 40.329 0.048 . 1 . . . . 52 PHE CB . 6790 1 533 . 1 1 52 52 PHE N N 15 111.651 0.035 . 1 . . . . 52 PHE N . 6790 1 534 . 1 1 53 53 GLY H H 1 8.080 0.015 . 1 . . . . 53 GLY H . 6790 1 535 . 1 1 53 53 GLY HA2 H 1 4.024 0.009 . 2 . . . . 53 GLY HA2 . 6790 1 536 . 1 1 53 53 GLY HA3 H 1 3.940 0.020 . 2 . . . . 53 GLY HA3 . 6790 1 537 . 1 1 53 53 GLY C C 13 174.642 0.100 . 1 . . . . 53 GLY C . 6790 1 538 . 1 1 53 53 GLY CA C 13 47.417 0.086 . 1 . . . . 53 GLY CA . 6790 1 539 . 1 1 53 53 GLY N N 15 111.647 0.049 . 1 . . . . 53 GLY N . 6790 1 540 . 1 1 54 54 ILE H H 1 7.524 0.015 . 1 . . . . 54 ILE H . 6790 1 541 . 1 1 54 54 ILE HA H 1 4.684 0.016 . 1 . . . . 54 ILE HA . 6790 1 542 . 1 1 54 54 ILE HB H 1 1.866 0.012 . 1 . . . . 54 ILE HB . 6790 1 543 . 1 1 54 54 ILE HG12 H 1 1.328 0.005 . 1 . . . . 54 ILE HG12 . 6790 1 544 . 1 1 54 54 ILE HG13 H 1 1.079 0.005 . 1 . . . . 54 ILE HG13 . 6790 1 545 . 1 1 54 54 ILE HG21 H 1 0.856 0.016 . 1 . . . . 54 ILE QG2 . 6790 1 546 . 1 1 54 54 ILE HG22 H 1 0.856 0.016 . 1 . . . . 54 ILE QG2 . 6790 1 547 . 1 1 54 54 ILE HG23 H 1 0.856 0.016 . 1 . . . . 54 ILE QG2 . 6790 1 548 . 1 1 54 54 ILE HD11 H 1 0.763 0.005 . 1 . . . . 54 ILE QD1 . 6790 1 549 . 1 1 54 54 ILE HD12 H 1 0.763 0.005 . 1 . . . . 54 ILE QD1 . 6790 1 550 . 1 1 54 54 ILE HD13 H 1 0.763 0.005 . 1 . . . . 54 ILE QD1 . 6790 1 551 . 1 1 54 54 ILE C C 13 173.883 0.100 . 1 . . . . 54 ILE C . 6790 1 552 . 1 1 54 54 ILE CA C 13 58.733 0.077 . 1 . . . . 54 ILE CA . 6790 1 553 . 1 1 54 54 ILE CB C 13 42.057 0.054 . 1 . . . . 54 ILE CB . 6790 1 554 . 1 1 54 54 ILE CG1 C 13 26.127 0.041 . 1 . . . . 54 ILE CG1 . 6790 1 555 . 1 1 54 54 ILE CG2 C 13 18.706 0.029 . 1 . . . . 54 ILE CG2 . 6790 1 556 . 1 1 54 54 ILE CD1 C 13 15.022 0.008 . 1 . . . . 54 ILE CD1 . 6790 1 557 . 1 1 54 54 ILE N N 15 111.186 0.069 . 1 . . . . 54 ILE N . 6790 1 558 . 1 1 55 55 ASN H H 1 8.368 0.007 . 1 . . . . 55 ASN H . 6790 1 559 . 1 1 55 55 ASN HA H 1 5.066 0.015 . 1 . . . . 55 ASN HA . 6790 1 560 . 1 1 55 55 ASN HB2 H 1 2.695 0.018 . 2 . . . . 55 ASN HB2 . 6790 1 561 . 1 1 55 55 ASN HB3 H 1 2.525 0.014 . 2 . . . . 55 ASN HB3 . 6790 1 562 . 1 1 55 55 ASN HD21 H 1 7.638 0.005 . 1 . . . . 55 ASN HD21 . 6790 1 563 . 1 1 55 55 ASN HD22 H 1 6.889 0.005 . 1 . . . . 55 ASN HD22 . 6790 1 564 . 1 1 55 55 ASN CA C 13 52.640 0.086 . 1 . . . . 55 ASN CA . 6790 1 565 . 1 1 55 55 ASN CB C 13 41.279 0.097 . 1 . . . . 55 ASN CB . 6790 1 566 . 1 1 55 55 ASN N N 15 118.213 0.038 . 1 . . . . 55 ASN N . 6790 1 567 . 1 1 55 55 ASN ND2 N 15 113.198 0.044 . 1 . . . . 55 ASN ND2 . 6790 1 568 . 1 1 56 56 VAL H H 1 8.947 0.020 . 1 . . . . 56 VAL H . 6790 1 569 . 1 1 56 56 VAL HA H 1 4.175 0.020 . 1 . . . . 56 VAL HA . 6790 1 570 . 1 1 56 56 VAL HB H 1 1.938 0.019 . 1 . . . . 56 VAL HB . 6790 1 571 . 1 1 56 56 VAL HG11 H 1 0.826 0.005 . 2 . . . . 56 VAL QG1 . 6790 1 572 . 1 1 56 56 VAL HG12 H 1 0.826 0.005 . 2 . . . . 56 VAL QG1 . 6790 1 573 . 1 1 56 56 VAL HG13 H 1 0.826 0.005 . 2 . . . . 56 VAL QG1 . 6790 1 574 . 1 1 56 56 VAL HG21 H 1 0.826 0.005 . 2 . . . . 56 VAL QG2 . 6790 1 575 . 1 1 56 56 VAL HG22 H 1 0.826 0.005 . 2 . . . . 56 VAL QG2 . 6790 1 576 . 1 1 56 56 VAL HG23 H 1 0.826 0.005 . 2 . . . . 56 VAL QG2 . 6790 1 577 . 1 1 56 56 VAL C C 13 174.211 0.100 . 1 . . . . 56 VAL C . 6790 1 578 . 1 1 56 56 VAL CA C 13 60.687 0.108 . 1 . . . . 56 VAL CA . 6790 1 579 . 1 1 56 56 VAL CB C 13 33.716 0.065 . 1 . . . . 56 VAL CB . 6790 1 580 . 1 1 56 56 VAL CG1 C 13 21.114 0.050 . 1 . . . . 56 VAL CG1 . 6790 1 581 . 1 1 56 56 VAL N N 15 121.559 0.055 . 1 . . . . 56 VAL N . 6790 1 582 . 1 1 57 57 ASP H H 1 8.215 0.005 . 1 . . . . 57 ASP H . 6790 1 583 . 1 1 57 57 ASP HA H 1 4.637 0.019 . 1 . . . . 57 ASP HA . 6790 1 584 . 1 1 57 57 ASP HB2 H 1 2.635 0.016 . 2 . . . . 57 ASP HB2 . 6790 1 585 . 1 1 57 57 ASP HB3 H 1 2.813 0.020 . 2 . . . . 57 ASP HB3 . 6790 1 586 . 1 1 57 57 ASP C C 13 176.881 0.100 . 1 . . . . 57 ASP C . 6790 1 587 . 1 1 57 57 ASP CA C 13 53.801 0.107 . 1 . . . . 57 ASP CA . 6790 1 588 . 1 1 57 57 ASP CB C 13 41.449 0.115 . 1 . . . . 57 ASP CB . 6790 1 589 . 1 1 57 57 ASP N N 15 125.079 0.033 . 1 . . . . 57 ASP N . 6790 1 590 . 1 1 58 58 GLU H H 1 8.921 0.009 . 1 . . . . 58 GLU H . 6790 1 591 . 1 1 58 58 GLU HA H 1 3.910 0.018 . 1 . . . . 58 GLU HA . 6790 1 592 . 1 1 58 58 GLU HB2 H 1 2.076 0.012 . 2 . . . . 58 GLU HB2 . 6790 1 593 . 1 1 58 58 GLU HB3 H 1 2.076 0.012 . 2 . . . . 58 GLU HB3 . 6790 1 594 . 1 1 58 58 GLU HG2 H 1 2.329 0.018 . 2 . . . . 58 GLU HG2 . 6790 1 595 . 1 1 58 58 GLU HG3 H 1 2.329 0.018 . 2 . . . . 58 GLU HG3 . 6790 1 596 . 1 1 58 58 GLU C C 13 177.270 0.100 . 1 . . . . 58 GLU C . 6790 1 597 . 1 1 58 58 GLU CA C 13 59.041 0.090 . 1 . . . . 58 GLU CA . 6790 1 598 . 1 1 58 58 GLU CB C 13 29.544 0.094 . 1 . . . . 58 GLU CB . 6790 1 599 . 1 1 58 58 GLU CG C 13 36.064 0.066 . 1 . . . . 58 GLU CG . 6790 1 600 . 1 1 58 58 GLU N N 15 123.382 0.041 . 1 . . . . 58 GLU N . 6790 1 601 . 1 1 59 59 ASP H H 1 8.445 0.016 . 1 . . . . 59 ASP H . 6790 1 602 . 1 1 59 59 ASP HA H 1 4.464 0.017 . 1 . . . . 59 ASP HA . 6790 1 603 . 1 1 59 59 ASP HB2 H 1 2.705 0.017 . 2 . . . . 59 ASP HB2 . 6790 1 604 . 1 1 59 59 ASP HB3 H 1 2.705 0.017 . 2 . . . . 59 ASP HB3 . 6790 1 605 . 1 1 59 59 ASP C C 13 177.738 0.100 . 1 . . . . 59 ASP C . 6790 1 606 . 1 1 59 59 ASP CA C 13 55.803 0.095 . 1 . . . . 59 ASP CA . 6790 1 607 . 1 1 59 59 ASP CB C 13 40.375 0.031 . 1 . . . . 59 ASP CB . 6790 1 608 . 1 1 59 59 ASP N N 15 117.875 0.033 . 1 . . . . 59 ASP N . 6790 1 609 . 1 1 60 60 LYS H H 1 7.774 0.015 . 1 . . . . 60 LYS H . 6790 1 610 . 1 1 60 60 LYS HA H 1 4.272 0.012 . 1 . . . . 60 LYS HA . 6790 1 611 . 1 1 60 60 LYS HB2 H 1 2.003 0.010 . 2 . . . . 60 LYS HB2 . 6790 1 612 . 1 1 60 60 LYS HB3 H 1 1.887 0.005 . 2 . . . . 60 LYS HB3 . 6790 1 613 . 1 1 60 60 LYS HG2 H 1 1.587 0.016 . 2 . . . . 60 LYS HG2 . 6790 1 614 . 1 1 60 60 LYS HG3 H 1 1.587 0.016 . 2 . . . . 60 LYS HG3 . 6790 1 615 . 1 1 60 60 LYS HD2 H 1 1.689 0.005 . 2 . . . . 60 LYS HD2 . 6790 1 616 . 1 1 60 60 LYS HD3 H 1 1.689 0.005 . 2 . . . . 60 LYS HD3 . 6790 1 617 . 1 1 60 60 LYS HE2 H 1 3.058 0.005 . 2 . . . . 60 LYS HE2 . 6790 1 618 . 1 1 60 60 LYS HE3 H 1 3.058 0.005 . 2 . . . . 60 LYS HE3 . 6790 1 619 . 1 1 60 60 LYS C C 13 177.567 0.100 . 1 . . . . 60 LYS C . 6790 1 620 . 1 1 60 60 LYS CA C 13 56.411 0.095 . 1 . . . . 60 LYS CA . 6790 1 621 . 1 1 60 60 LYS CB C 13 32.568 0.022 . 1 . . . . 60 LYS CB . 6790 1 622 . 1 1 60 60 LYS CG C 13 24.980 0.035 . 1 . . . . 60 LYS CG . 6790 1 623 . 1 1 60 60 LYS CD C 13 28.493 0.050 . 1 . . . . 60 LYS CD . 6790 1 624 . 1 1 60 60 LYS CE C 13 42.140 0.050 . 1 . . . . 60 LYS CE . 6790 1 625 . 1 1 60 60 LYS N N 15 119.352 0.041 . 1 . . . . 60 LYS N . 6790 1 626 . 1 1 61 61 ALA H H 1 7.962 0.010 . 1 . . . . 61 ALA H . 6790 1 627 . 1 1 61 61 ALA HA H 1 4.128 0.022 . 1 . . . . 61 ALA HA . 6790 1 628 . 1 1 61 61 ALA HB1 H 1 1.328 0.019 . 1 . . . . 61 ALA QB . 6790 1 629 . 1 1 61 61 ALA HB2 H 1 1.328 0.019 . 1 . . . . 61 ALA QB . 6790 1 630 . 1 1 61 61 ALA HB3 H 1 1.328 0.019 . 1 . . . . 61 ALA QB . 6790 1 631 . 1 1 61 61 ALA C C 13 177.455 0.100 . 1 . . . . 61 ALA C . 6790 1 632 . 1 1 61 61 ALA CA C 13 53.300 0.080 . 1 . . . . 61 ALA CA . 6790 1 633 . 1 1 61 61 ALA CB C 13 18.896 0.091 . 1 . . . . 61 ALA CB . 6790 1 634 . 1 1 61 61 ALA N N 15 121.158 0.083 . 1 . . . . 61 ALA N . 6790 1 635 . 1 1 62 62 GLN H H 1 7.638 0.014 . 1 . . . . 62 GLN H . 6790 1 636 . 1 1 62 62 GLN HA H 1 4.121 0.020 . 1 . . . . 62 GLN HA . 6790 1 637 . 1 1 62 62 GLN HB2 H 1 2.060 0.016 . 2 . . . . 62 GLN HB2 . 6790 1 638 . 1 1 62 62 GLN HB3 H 1 2.060 0.016 . 2 . . . . 62 GLN HB3 . 6790 1 639 . 1 1 62 62 GLN HG2 H 1 2.434 0.010 . 2 . . . . 62 GLN HG2 . 6790 1 640 . 1 1 62 62 GLN HG3 H 1 2.434 0.010 . 2 . . . . 62 GLN HG3 . 6790 1 641 . 1 1 62 62 GLN HE21 H 1 7.633 0.005 . 1 . . . . 62 GLN HE21 . 6790 1 642 . 1 1 62 62 GLN HE22 H 1 6.856 0.005 . 1 . . . . 62 GLN HE22 . 6790 1 643 . 1 1 62 62 GLN C C 13 175.861 0.100 . 1 . . . . 62 GLN C . 6790 1 644 . 1 1 62 62 GLN CA C 13 57.015 0.094 . 1 . . . . 62 GLN CA . 6790 1 645 . 1 1 62 62 GLN CB C 13 29.144 0.051 . 1 . . . . 62 GLN CB . 6790 1 646 . 1 1 62 62 GLN CG C 13 33.558 0.063 . 1 . . . . 62 GLN CG . 6790 1 647 . 1 1 62 62 GLN N N 15 114.449 0.024 . 1 . . . . 62 GLN N . 6790 1 648 . 1 1 62 62 GLN NE2 N 15 112.262 0.101 . 1 . . . . 62 GLN NE2 . 6790 1 649 . 1 1 63 63 ASP H H 1 8.009 0.015 . 1 . . . . 63 ASP H . 6790 1 650 . 1 1 63 63 ASP HA H 1 4.671 0.015 . 1 . . . . 63 ASP HA . 6790 1 651 . 1 1 63 63 ASP HB2 H 1 2.634 0.017 . 2 . . . . 63 ASP HB2 . 6790 1 652 . 1 1 63 63 ASP HB3 H 1 2.873 0.013 . 2 . . . . 63 ASP HB3 . 6790 1 653 . 1 1 63 63 ASP C C 13 175.505 0.100 . 1 . . . . 63 ASP C . 6790 1 654 . 1 1 63 63 ASP CA C 13 54.353 0.118 . 1 . . . . 63 ASP CA . 6790 1 655 . 1 1 63 63 ASP CB C 13 40.864 0.090 . 1 . . . . 63 ASP CB . 6790 1 656 . 1 1 63 63 ASP N N 15 117.951 0.032 . 1 . . . . 63 ASP N . 6790 1 657 . 1 1 64 64 ILE H H 1 7.633 0.014 . 1 . . . . 64 ILE H . 6790 1 658 . 1 1 64 64 ILE HA H 1 4.098 0.018 . 1 . . . . 64 ILE HA . 6790 1 659 . 1 1 64 64 ILE HB H 1 2.054 0.016 . 1 . . . . 64 ILE HB . 6790 1 660 . 1 1 64 64 ILE HG12 H 1 1.569 0.005 . 1 . . . . 64 ILE HG12 . 6790 1 661 . 1 1 64 64 ILE HG13 H 1 1.188 0.005 . 1 . . . . 64 ILE HG13 . 6790 1 662 . 1 1 64 64 ILE HG21 H 1 1.005 0.005 . 1 . . . . 64 ILE QG2 . 6790 1 663 . 1 1 64 64 ILE HG22 H 1 1.005 0.005 . 1 . . . . 64 ILE QG2 . 6790 1 664 . 1 1 64 64 ILE HG23 H 1 1.005 0.005 . 1 . . . . 64 ILE QG2 . 6790 1 665 . 1 1 64 64 ILE HD11 H 1 0.838 0.009 . 1 . . . . 64 ILE QD1 . 6790 1 666 . 1 1 64 64 ILE HD12 H 1 0.838 0.009 . 1 . . . . 64 ILE QD1 . 6790 1 667 . 1 1 64 64 ILE HD13 H 1 0.838 0.009 . 1 . . . . 64 ILE QD1 . 6790 1 668 . 1 1 64 64 ILE C C 13 175.254 0.100 . 1 . . . . 64 ILE C . 6790 1 669 . 1 1 64 64 ILE CA C 13 60.972 0.092 . 1 . . . . 64 ILE CA . 6790 1 670 . 1 1 64 64 ILE CB C 13 37.522 0.090 . 1 . . . . 64 ILE CB . 6790 1 671 . 1 1 64 64 ILE CG1 C 13 27.247 0.180 . 1 . . . . 64 ILE CG1 . 6790 1 672 . 1 1 64 64 ILE CG2 C 13 18.558 0.019 . 1 . . . . 64 ILE CG2 . 6790 1 673 . 1 1 64 64 ILE CD1 C 13 13.214 0.037 . 1 . . . . 64 ILE CD1 . 6790 1 674 . 1 1 64 64 ILE N N 15 121.697 0.060 . 1 . . . . 64 ILE N . 6790 1 675 . 1 1 65 65 SER H H 1 9.012 0.013 . 1 . . . . 65 SER H . 6790 1 676 . 1 1 65 65 SER HA H 1 4.975 0.014 . 1 . . . . 65 SER HA . 6790 1 677 . 1 1 65 65 SER HB2 H 1 4.032 0.012 . 2 . . . . 65 SER HB2 . 6790 1 678 . 1 1 65 65 SER HB3 H 1 4.119 0.020 . 2 . . . . 65 SER HB3 . 6790 1 679 . 1 1 65 65 SER CA C 13 59.658 0.088 . 1 . . . . 65 SER CA . 6790 1 680 . 1 1 65 65 SER CB C 13 65.307 0.071 . 1 . . . . 65 SER CB . 6790 1 681 . 1 1 65 65 SER N N 15 119.643 0.033 . 1 . . . . 65 SER N . 6790 1 682 . 1 1 66 66 THR H H 1 7.765 0.005 . 1 . . . . 66 THR H . 6790 1 683 . 1 1 66 66 THR HA H 1 5.301 0.019 . 1 . . . . 66 THR HA . 6790 1 684 . 1 1 66 66 THR HB H 1 4.522 0.005 . 1 . . . . 66 THR HB . 6790 1 685 . 1 1 66 66 THR HG21 H 1 1.117 0.005 . 1 . . . . 66 THR QG2 . 6790 1 686 . 1 1 66 66 THR HG22 H 1 1.117 0.005 . 1 . . . . 66 THR QG2 . 6790 1 687 . 1 1 66 66 THR HG23 H 1 1.117 0.005 . 1 . . . . 66 THR QG2 . 6790 1 688 . 1 1 66 66 THR CA C 13 58.723 0.088 . 1 . . . . 66 THR CA . 6790 1 689 . 1 1 66 66 THR CB C 13 73.589 0.062 . 1 . . . . 66 THR CB . 6790 1 690 . 1 1 66 66 THR CG2 C 13 21.664 0.050 . 1 . . . . 66 THR CG2 . 6790 1 691 . 1 1 66 66 THR N N 15 110.867 0.050 . 1 . . . . 66 THR N . 6790 1 692 . 1 1 67 67 ILE H H 1 7.568 0.005 . 1 . . . . 67 ILE H . 6790 1 693 . 1 1 67 67 ILE HA H 1 3.547 0.019 . 1 . . . . 67 ILE HA . 6790 1 694 . 1 1 67 67 ILE HB H 1 2.244 0.015 . 1 . . . . 67 ILE HB . 6790 1 695 . 1 1 67 67 ILE HG12 H 1 1.338 0.004 . 1 . . . . 67 ILE HG12 . 6790 1 696 . 1 1 67 67 ILE HG13 H 1 1.077 0.005 . 1 . . . . 67 ILE HG13 . 6790 1 697 . 1 1 67 67 ILE HG21 H 1 0.805 0.005 . 1 . . . . 67 ILE QG2 . 6790 1 698 . 1 1 67 67 ILE HG22 H 1 0.805 0.005 . 1 . . . . 67 ILE QG2 . 6790 1 699 . 1 1 67 67 ILE HG23 H 1 0.805 0.005 . 1 . . . . 67 ILE QG2 . 6790 1 700 . 1 1 67 67 ILE HD11 H 1 0.477 0.005 . 1 . . . . 67 ILE QD1 . 6790 1 701 . 1 1 67 67 ILE HD12 H 1 0.477 0.005 . 1 . . . . 67 ILE QD1 . 6790 1 702 . 1 1 67 67 ILE HD13 H 1 0.477 0.005 . 1 . . . . 67 ILE QD1 . 6790 1 703 . 1 1 67 67 ILE C C 13 177.853 0.100 . 1 . . . . 67 ILE C . 6790 1 704 . 1 1 67 67 ILE CA C 13 64.194 0.085 . 1 . . . . 67 ILE CA . 6790 1 705 . 1 1 67 67 ILE CB C 13 35.766 0.063 . 1 . . . . 67 ILE CB . 6790 1 706 . 1 1 67 67 ILE CG1 C 13 28.418 0.031 . 1 . . . . 67 ILE CG1 . 6790 1 707 . 1 1 67 67 ILE CG2 C 13 17.404 0.012 . 1 . . . . 67 ILE CG2 . 6790 1 708 . 1 1 67 67 ILE CD1 C 13 11.239 0.038 . 1 . . . . 67 ILE CD1 . 6790 1 709 . 1 1 67 67 ILE N N 15 121.527 0.419 . 1 . . . . 67 ILE N . 6790 1 710 . 1 1 68 68 GLN H H 1 9.171 0.011 . 1 . . . . 68 GLN H . 6790 1 711 . 1 1 68 68 GLN HA H 1 3.702 0.020 . 1 . . . . 68 GLN HA . 6790 1 712 . 1 1 68 68 GLN HB2 H 1 1.972 0.005 . 1 . . . . 68 GLN HB2 . 6790 1 713 . 1 1 68 68 GLN HB3 H 1 2.275 0.005 . 1 . . . . 68 GLN HB3 . 6790 1 714 . 1 1 68 68 GLN HG2 H 1 2.158 0.005 . 1 . . . . 68 GLN HG2 . 6790 1 715 . 1 1 68 68 GLN HG3 H 1 2.387 0.005 . 1 . . . . 68 GLN HG3 . 6790 1 716 . 1 1 68 68 GLN HE21 H 1 7.694 0.005 . 1 . . . . 68 GLN HE21 . 6790 1 717 . 1 1 68 68 GLN HE22 H 1 6.908 0.020 . 1 . . . . 68 GLN HE22 . 6790 1 718 . 1 1 68 68 GLN C C 13 177.005 0.100 . 1 . . . . 68 GLN C . 6790 1 719 . 1 1 68 68 GLN CA C 13 59.456 0.074 . 1 . . . . 68 GLN CA . 6790 1 720 . 1 1 68 68 GLN CB C 13 28.818 0.057 . 1 . . . . 68 GLN CB . 6790 1 721 . 1 1 68 68 GLN CG C 13 33.207 0.046 . 1 . . . . 68 GLN CG . 6790 1 722 . 1 1 68 68 GLN N N 15 119.071 0.029 . 1 . . . . 68 GLN N . 6790 1 723 . 1 1 68 68 GLN NE2 N 15 112.936 0.148 . 1 . . . . 68 GLN NE2 . 6790 1 724 . 1 1 69 69 GLN H H 1 7.904 0.014 . 1 . . . . 69 GLN H . 6790 1 725 . 1 1 69 69 GLN HA H 1 4.247 0.018 . 1 . . . . 69 GLN HA . 6790 1 726 . 1 1 69 69 GLN HB2 H 1 2.465 0.018 . 1 . . . . 69 GLN HB2 . 6790 1 727 . 1 1 69 69 GLN HB3 H 1 2.164 0.005 . 1 . . . . 69 GLN HB3 . 6790 1 728 . 1 1 69 69 GLN HG2 H 1 2.558 0.005 . 2 . . . . 69 GLN HG2 . 6790 1 729 . 1 1 69 69 GLN HG3 H 1 2.558 0.005 . 2 . . . . 69 GLN HG3 . 6790 1 730 . 1 1 69 69 GLN HE21 H 1 7.551 0.010 . 1 . . . . 69 GLN HE21 . 6790 1 731 . 1 1 69 69 GLN HE22 H 1 7.027 0.010 . 1 . . . . 69 GLN HE22 . 6790 1 732 . 1 1 69 69 GLN C C 13 179.435 0.100 . 1 . . . . 69 GLN C . 6790 1 733 . 1 1 69 69 GLN CA C 13 58.493 0.081 . 1 . . . . 69 GLN CA . 6790 1 734 . 1 1 69 69 GLN CB C 13 28.972 0.078 . 1 . . . . 69 GLN CB . 6790 1 735 . 1 1 69 69 GLN CG C 13 34.118 0.040 . 1 . . . . 69 GLN CG . 6790 1 736 . 1 1 69 69 GLN N N 15 117.201 0.025 . 1 . . . . 69 GLN N . 6790 1 737 . 1 1 69 69 GLN NE2 N 15 111.039 0.056 . 1 . . . . 69 GLN NE2 . 6790 1 738 . 1 1 70 70 ALA H H 1 8.209 0.016 . 1 . . . . 70 ALA H . 6790 1 739 . 1 1 70 70 ALA HA H 1 3.958 0.016 . 1 . . . . 70 ALA HA . 6790 1 740 . 1 1 70 70 ALA HB1 H 1 1.659 0.021 . 1 . . . . 70 ALA QB . 6790 1 741 . 1 1 70 70 ALA HB2 H 1 1.659 0.021 . 1 . . . . 70 ALA QB . 6790 1 742 . 1 1 70 70 ALA HB3 H 1 1.659 0.021 . 1 . . . . 70 ALA QB . 6790 1 743 . 1 1 70 70 ALA C C 13 178.197 0.100 . 1 . . . . 70 ALA C . 6790 1 744 . 1 1 70 70 ALA CA C 13 55.356 0.083 . 1 . . . . 70 ALA CA . 6790 1 745 . 1 1 70 70 ALA CB C 13 18.481 0.062 . 1 . . . . 70 ALA CB . 6790 1 746 . 1 1 70 70 ALA N N 15 121.349 0.036 . 1 . . . . 70 ALA N . 6790 1 747 . 1 1 71 71 ALA H H 1 8.658 0.012 . 1 . . . . 71 ALA H . 6790 1 748 . 1 1 71 71 ALA HA H 1 3.776 0.018 . 1 . . . . 71 ALA HA . 6790 1 749 . 1 1 71 71 ALA HB1 H 1 1.261 0.019 . 1 . . . . 71 ALA QB . 6790 1 750 . 1 1 71 71 ALA HB2 H 1 1.261 0.019 . 1 . . . . 71 ALA QB . 6790 1 751 . 1 1 71 71 ALA HB3 H 1 1.261 0.019 . 1 . . . . 71 ALA QB . 6790 1 752 . 1 1 71 71 ALA C C 13 178.390 0.100 . 1 . . . . 71 ALA C . 6790 1 753 . 1 1 71 71 ALA CA C 13 55.080 0.084 . 1 . . . . 71 ALA CA . 6790 1 754 . 1 1 71 71 ALA CB C 13 19.271 0.105 . 1 . . . . 71 ALA CB . 6790 1 755 . 1 1 71 71 ALA N N 15 118.961 0.046 . 1 . . . . 71 ALA N . 6790 1 756 . 1 1 72 72 ASP H H 1 8.588 0.020 . 1 . . . . 72 ASP H . 6790 1 757 . 1 1 72 72 ASP HA H 1 4.523 0.017 . 1 . . . . 72 ASP HA . 6790 1 758 . 1 1 72 72 ASP HB2 H 1 2.786 0.017 . 2 . . . . 72 ASP HB2 . 6790 1 759 . 1 1 72 72 ASP HB3 H 1 2.662 0.009 . 2 . . . . 72 ASP HB3 . 6790 1 760 . 1 1 72 72 ASP C C 13 179.950 0.100 . 1 . . . . 72 ASP C . 6790 1 761 . 1 1 72 72 ASP CA C 13 57.962 0.078 . 1 . . . . 72 ASP CA . 6790 1 762 . 1 1 72 72 ASP CB C 13 40.075 0.056 . 1 . . . . 72 ASP CB . 6790 1 763 . 1 1 72 72 ASP N N 15 118.606 0.039 . 1 . . . . 72 ASP N . 6790 1 764 . 1 1 73 73 VAL H H 1 8.128 0.017 . 1 . . . . 73 VAL H . 6790 1 765 . 1 1 73 73 VAL HA H 1 3.739 0.018 . 1 . . . . 73 VAL HA . 6790 1 766 . 1 1 73 73 VAL HB H 1 2.253 0.016 . 1 . . . . 73 VAL HB . 6790 1 767 . 1 1 73 73 VAL HG11 H 1 1.127 0.016 . 2 . . . . 73 VAL QG1 . 6790 1 768 . 1 1 73 73 VAL HG12 H 1 1.127 0.016 . 2 . . . . 73 VAL QG1 . 6790 1 769 . 1 1 73 73 VAL HG13 H 1 1.127 0.016 . 2 . . . . 73 VAL QG1 . 6790 1 770 . 1 1 73 73 VAL HG21 H 1 0.908 0.009 . 2 . . . . 73 VAL QG2 . 6790 1 771 . 1 1 73 73 VAL HG22 H 1 0.908 0.009 . 2 . . . . 73 VAL QG2 . 6790 1 772 . 1 1 73 73 VAL HG23 H 1 0.908 0.009 . 2 . . . . 73 VAL QG2 . 6790 1 773 . 1 1 73 73 VAL CA C 13 66.490 0.073 . 1 . . . . 73 VAL CA . 6790 1 774 . 1 1 73 73 VAL CB C 13 31.431 0.093 . 1 . . . . 73 VAL CB . 6790 1 775 . 1 1 73 73 VAL CG1 C 13 23.466 0.066 . 1 . . . . 73 VAL CG1 . 6790 1 776 . 1 1 73 73 VAL CG2 C 13 21.219 0.032 . 1 . . . . 73 VAL CG2 . 6790 1 777 . 1 1 73 73 VAL N N 15 122.997 0.048 . 1 . . . . 73 VAL N . 6790 1 778 . 1 1 74 74 ILE H H 1 8.211 0.016 . 1 . . . . 74 ILE H . 6790 1 779 . 1 1 74 74 ILE HA H 1 3.235 0.019 . 1 . . . . 74 ILE HA . 6790 1 780 . 1 1 74 74 ILE HB H 1 1.637 0.005 . 1 . . . . 74 ILE HB . 6790 1 781 . 1 1 74 74 ILE HG12 H 1 1.642 0.005 . 1 . . . . 74 ILE HG12 . 6790 1 782 . 1 1 74 74 ILE HG13 H 1 0.594 0.010 . 1 . . . . 74 ILE HG13 . 6790 1 783 . 1 1 74 74 ILE HG21 H 1 -0.129 0.005 . 1 . . . . 74 ILE QG2 . 6790 1 784 . 1 1 74 74 ILE HG22 H 1 -0.129 0.005 . 1 . . . . 74 ILE QG2 . 6790 1 785 . 1 1 74 74 ILE HG23 H 1 -0.129 0.005 . 1 . . . . 74 ILE QG2 . 6790 1 786 . 1 1 74 74 ILE HD11 H 1 0.525 0.005 . 1 . . . . 74 ILE QD1 . 6790 1 787 . 1 1 74 74 ILE HD12 H 1 0.525 0.005 . 1 . . . . 74 ILE QD1 . 6790 1 788 . 1 1 74 74 ILE HD13 H 1 0.525 0.005 . 1 . . . . 74 ILE QD1 . 6790 1 789 . 1 1 74 74 ILE C C 13 177.333 0.100 . 1 . . . . 74 ILE C . 6790 1 790 . 1 1 74 74 ILE CA C 13 65.866 0.122 . 1 . . . . 74 ILE CA . 6790 1 791 . 1 1 74 74 ILE CB C 13 37.787 0.061 . 1 . . . . 74 ILE CB . 6790 1 792 . 1 1 74 74 ILE CG1 C 13 29.998 0.015 . 1 . . . . 74 ILE CG1 . 6790 1 793 . 1 1 74 74 ILE CG2 C 13 15.470 0.012 . 1 . . . . 74 ILE CG2 . 6790 1 794 . 1 1 74 74 ILE CD1 C 13 15.158 0.006 . 1 . . . . 74 ILE CD1 . 6790 1 795 . 1 1 74 74 ILE N N 15 121.345 0.064 . 1 . . . . 74 ILE N . 6790 1 796 . 1 1 75 75 GLU H H 1 8.359 0.015 . 1 . . . . 75 GLU H . 6790 1 797 . 1 1 75 75 GLU HA H 1 3.856 0.018 . 1 . . . . 75 GLU HA . 6790 1 798 . 1 1 75 75 GLU HB2 H 1 2.132 0.014 . 2 . . . . 75 GLU HB2 . 6790 1 799 . 1 1 75 75 GLU HB3 H 1 2.132 0.014 . 2 . . . . 75 GLU HB3 . 6790 1 800 . 1 1 75 75 GLU HG2 H 1 2.282 0.005 . 2 . . . . 75 GLU HG2 . 6790 1 801 . 1 1 75 75 GLU HG3 H 1 2.800 0.005 . 2 . . . . 75 GLU HG3 . 6790 1 802 . 1 1 75 75 GLU C C 13 180.065 0.100 . 1 . . . . 75 GLU C . 6790 1 803 . 1 1 75 75 GLU CA C 13 60.379 0.077 . 1 . . . . 75 GLU CA . 6790 1 804 . 1 1 75 75 GLU CB C 13 29.013 0.073 . 1 . . . . 75 GLU CB . 6790 1 805 . 1 1 75 75 GLU CG C 13 37.505 0.050 . 1 . . . . 75 GLU CG . 6790 1 806 . 1 1 75 75 GLU N N 15 117.342 0.033 . 1 . . . . 75 GLU N . 6790 1 807 . 1 1 76 76 GLY H H 1 8.051 0.014 . 1 . . . . 76 GLY H . 6790 1 808 . 1 1 76 76 GLY HA2 H 1 3.960 0.015 . 2 . . . . 76 GLY HA2 . 6790 1 809 . 1 1 76 76 GLY HA3 H 1 3.960 0.015 . 2 . . . . 76 GLY HA3 . 6790 1 810 . 1 1 76 76 GLY C C 13 179.267 0.100 . 1 . . . . 76 GLY C . 6790 1 811 . 1 1 76 76 GLY CA C 13 47.065 0.053 . 1 . . . . 76 GLY CA . 6790 1 812 . 1 1 76 76 GLY N N 15 106.516 0.060 . 1 . . . . 76 GLY N . 6790 1 813 . 1 1 77 77 LEU H H 1 7.885 0.016 . 1 . . . . 77 LEU H . 6790 1 814 . 1 1 77 77 LEU HA H 1 4.240 0.020 . 1 . . . . 77 LEU HA . 6790 1 815 . 1 1 77 77 LEU HB2 H 1 1.417 0.011 . 1 . . . . 77 LEU HB2 . 6790 1 816 . 1 1 77 77 LEU HB3 H 1 2.036 0.018 . 1 . . . . 77 LEU HB3 . 6790 1 817 . 1 1 77 77 LEU HG H 1 1.875 0.005 . 1 . . . . 77 LEU HG . 6790 1 818 . 1 1 77 77 LEU HD11 H 1 0.979 0.006 . 1 . . . . 77 LEU QD1 . 6790 1 819 . 1 1 77 77 LEU HD12 H 1 0.979 0.006 . 1 . . . . 77 LEU QD1 . 6790 1 820 . 1 1 77 77 LEU HD13 H 1 0.979 0.006 . 1 . . . . 77 LEU QD1 . 6790 1 821 . 1 1 77 77 LEU HD21 H 1 0.847 0.005 . 1 . . . . 77 LEU QD2 . 6790 1 822 . 1 1 77 77 LEU HD22 H 1 0.847 0.005 . 1 . . . . 77 LEU QD2 . 6790 1 823 . 1 1 77 77 LEU HD23 H 1 0.847 0.005 . 1 . . . . 77 LEU QD2 . 6790 1 824 . 1 1 77 77 LEU C C 13 180.266 0.100 . 1 . . . . 77 LEU C . 6790 1 825 . 1 1 77 77 LEU CA C 13 57.179 0.083 . 1 . . . . 77 LEU CA . 6790 1 826 . 1 1 77 77 LEU CB C 13 42.126 0.039 . 1 . . . . 77 LEU CB . 6790 1 827 . 1 1 77 77 LEU CG C 13 26.956 0.109 . 1 . . . . 77 LEU CG . 6790 1 828 . 1 1 77 77 LEU CD1 C 13 22.392 0.078 . 1 . . . . 77 LEU CD1 . 6790 1 829 . 1 1 77 77 LEU CD2 C 13 26.834 0.071 . 1 . . . . 77 LEU CD2 . 6790 1 830 . 1 1 77 77 LEU N N 15 122.263 0.105 . 1 . . . . 77 LEU N . 6790 1 831 . 1 1 78 78 LEU H H 1 8.276 0.012 . 1 . . . . 78 LEU H . 6790 1 832 . 1 1 78 78 LEU HA H 1 4.119 0.018 . 1 . . . . 78 LEU HA . 6790 1 833 . 1 1 78 78 LEU HB2 H 1 1.982 0.020 . 1 . . . . 78 LEU HB2 . 6790 1 834 . 1 1 78 78 LEU HB3 H 1 1.579 0.016 . 1 . . . . 78 LEU HB3 . 6790 1 835 . 1 1 78 78 LEU HG H 1 1.857 0.006 . 1 . . . . 78 LEU HG . 6790 1 836 . 1 1 78 78 LEU HD11 H 1 0.987 0.005 . 1 . . . . 78 LEU QD1 . 6790 1 837 . 1 1 78 78 LEU HD12 H 1 0.987 0.005 . 1 . . . . 78 LEU QD1 . 6790 1 838 . 1 1 78 78 LEU HD13 H 1 0.987 0.005 . 1 . . . . 78 LEU QD1 . 6790 1 839 . 1 1 78 78 LEU HD21 H 1 1.068 0.005 . 1 . . . . 78 LEU QD2 . 6790 1 840 . 1 1 78 78 LEU HD22 H 1 1.068 0.005 . 1 . . . . 78 LEU QD2 . 6790 1 841 . 1 1 78 78 LEU HD23 H 1 1.068 0.005 . 1 . . . . 78 LEU QD2 . 6790 1 842 . 1 1 78 78 LEU C C 13 179.307 0.100 . 1 . . . . 78 LEU C . 6790 1 843 . 1 1 78 78 LEU CA C 13 57.034 0.066 . 1 . . . . 78 LEU CA . 6790 1 844 . 1 1 78 78 LEU CB C 13 42.245 0.070 . 1 . . . . 78 LEU CB . 6790 1 845 . 1 1 78 78 LEU CG C 13 26.575 0.228 . 1 . . . . 78 LEU CG . 6790 1 846 . 1 1 78 78 LEU CD1 C 13 26.089 0.054 . 1 . . . . 78 LEU CD1 . 6790 1 847 . 1 1 78 78 LEU CD2 C 13 23.293 0.009 . 1 . . . . 78 LEU CD2 . 6790 1 848 . 1 1 78 78 LEU N N 15 120.706 0.109 . 1 . . . . 78 LEU N . 6790 1 849 . 1 1 79 79 GLU H H 1 7.764 0.015 . 1 . . . . 79 GLU H . 6790 1 850 . 1 1 79 79 GLU HA H 1 4.188 0.018 . 1 . . . . 79 GLU HA . 6790 1 851 . 1 1 79 79 GLU HB2 H 1 2.172 0.017 . 2 . . . . 79 GLU HB2 . 6790 1 852 . 1 1 79 79 GLU HB3 H 1 2.172 0.017 . 2 . . . . 79 GLU HB3 . 6790 1 853 . 1 1 79 79 GLU HG2 H 1 2.371 0.010 . 1 . . . . 79 GLU HG2 . 6790 1 854 . 1 1 79 79 GLU HG3 H 1 2.500 0.013 . 1 . . . . 79 GLU HG3 . 6790 1 855 . 1 1 79 79 GLU C C 13 177.260 0.100 . 1 . . . . 79 GLU C . 6790 1 856 . 1 1 79 79 GLU CA C 13 57.822 0.070 . 1 . . . . 79 GLU CA . 6790 1 857 . 1 1 79 79 GLU CB C 13 29.892 0.070 . 1 . . . . 79 GLU CB . 6790 1 858 . 1 1 79 79 GLU CG C 13 36.103 0.092 . 1 . . . . 79 GLU CG . 6790 1 859 . 1 1 79 79 GLU N N 15 118.815 0.036 . 1 . . . . 79 GLU N . 6790 1 860 . 1 1 80 80 LYS H H 1 7.623 0.016 . 1 . . . . 80 LYS H . 6790 1 861 . 1 1 80 80 LYS HA H 1 4.325 0.011 . 1 . . . . 80 LYS HA . 6790 1 862 . 1 1 80 80 LYS HB2 H 1 1.859 0.005 . 1 . . . . 80 LYS HB2 . 6790 1 863 . 1 1 80 80 LYS HB3 H 1 1.991 0.005 . 1 . . . . 80 LYS HB3 . 6790 1 864 . 1 1 80 80 LYS HG2 H 1 1.574 0.010 . 2 . . . . 80 LYS HG2 . 6790 1 865 . 1 1 80 80 LYS HD2 H 1 1.726 0.005 . 2 . . . . 80 LYS HD2 . 6790 1 866 . 1 1 80 80 LYS HD3 H 1 1.726 0.005 . 2 . . . . 80 LYS HD3 . 6790 1 867 . 1 1 80 80 LYS HE2 H 1 3.032 0.005 . 2 . . . . 80 LYS HE2 . 6790 1 868 . 1 1 80 80 LYS HE3 H 1 3.032 0.005 . 2 . . . . 80 LYS HE3 . 6790 1 869 . 1 1 80 80 LYS C C 13 176.567 0.100 . 1 . . . . 80 LYS C . 6790 1 870 . 1 1 80 80 LYS CA C 13 56.335 0.093 . 1 . . . . 80 LYS CA . 6790 1 871 . 1 1 80 80 LYS CB C 13 32.738 0.071 . 1 . . . . 80 LYS CB . 6790 1 872 . 1 1 80 80 LYS CG C 13 24.797 0.050 . 1 . . . . 80 LYS CG . 6790 1 873 . 1 1 80 80 LYS CD C 13 29.028 0.050 . 1 . . . . 80 LYS CD . 6790 1 874 . 1 1 80 80 LYS CE C 13 42.146 0.050 . 1 . . . . 80 LYS CE . 6790 1 875 . 1 1 80 80 LYS N N 15 118.680 0.040 . 1 . . . . 80 LYS N . 6790 1 876 . 1 1 81 81 LYS H H 1 7.852 0.018 . 1 . . . . 81 LYS H . 6790 1 877 . 1 1 81 81 LYS HA H 1 4.327 0.011 . 1 . . . . 81 LYS HA . 6790 1 878 . 1 1 81 81 LYS HB2 H 1 1.840 0.005 . 2 . . . . 81 LYS HB2 . 6790 1 879 . 1 1 81 81 LYS HB3 H 1 1.942 0.020 . 2 . . . . 81 LYS HB3 . 6790 1 880 . 1 1 81 81 LYS HG2 H 1 1.560 0.021 . 2 . . . . 81 LYS HG2 . 6790 1 881 . 1 1 81 81 LYS HG3 H 1 1.560 0.021 . 2 . . . . 81 LYS HG3 . 6790 1 882 . 1 1 81 81 LYS C C 13 175.460 0.100 . 1 . . . . 81 LYS C . 6790 1 883 . 1 1 81 81 LYS CA C 13 56.514 0.114 . 1 . . . . 81 LYS CA . 6790 1 884 . 1 1 81 81 LYS CB C 13 33.073 0.054 . 1 . . . . 81 LYS CB . 6790 1 885 . 1 1 81 81 LYS CG C 13 24.616 0.050 . 1 . . . . 81 LYS CG . 6790 1 886 . 1 1 81 81 LYS CD C 13 29.383 0.050 . 1 . . . . 81 LYS CD . 6790 1 887 . 1 1 81 81 LYS CE C 13 42.161 0.050 . 1 . . . . 81 LYS CE . 6790 1 888 . 1 1 81 81 LYS N N 15 122.002 0.045 . 1 . . . . 81 LYS N . 6790 1 889 . 1 1 82 82 ALA H H 1 7.989 0.014 . 1 . . . . 82 ALA H . 6790 1 890 . 1 1 82 82 ALA HA H 1 4.154 0.017 . 1 . . . . 82 ALA HA . 6790 1 891 . 1 1 82 82 ALA HB1 H 1 1.404 0.010 . 1 . . . . 82 ALA QB . 6790 1 892 . 1 1 82 82 ALA HB2 H 1 1.404 0.010 . 1 . . . . 82 ALA QB . 6790 1 893 . 1 1 82 82 ALA HB3 H 1 1.404 0.010 . 1 . . . . 82 ALA QB . 6790 1 894 . 1 1 82 82 ALA CA C 13 53.943 0.078 . 1 . . . . 82 ALA CA . 6790 1 895 . 1 1 82 82 ALA CB C 13 20.102 0.060 . 1 . . . . 82 ALA CB . 6790 1 896 . 1 1 82 82 ALA N N 15 131.258 0.037 . 1 . . . . 82 ALA N . 6790 1 897 . 2 2 1 1 PNS H281 H 1 3.410 0.013 . 2 . . . . 98 PN2 1H28 . 6790 1 898 . 2 2 1 1 PNS H282 H 1 3.777 0.011 . 2 . . . . 98 PN2 2H28 . 6790 1 899 . 2 2 1 1 PNS H301 H 1 0.952 0.005 . 4 . . . . 98 PN2 Q30 . 6790 1 900 . 2 2 1 1 PNS H302 H 1 0.952 0.005 . 4 . . . . 98 PN2 Q30 . 6790 1 901 . 2 2 1 1 PNS H303 H 1 0.952 0.005 . 4 . . . . 98 PN2 Q30 . 6790 1 902 . 2 2 1 1 PNS H311 H 1 0.880 0.005 . 4 . . . . 98 PN2 Q31 . 6790 1 903 . 2 2 1 1 PNS H312 H 1 0.880 0.005 . 4 . . . . 98 PN2 Q31 . 6790 1 904 . 2 2 1 1 PNS H313 H 1 0.880 0.005 . 4 . . . . 98 PN2 Q31 . 6790 1 905 . 2 2 1 1 PNS H32 H 1 4.030 0.005 . 1 . . . . 98 PN2 H32 . 6790 1 906 . 2 2 1 1 PNS H36 H 1 8.108 0.007 . 1 . . . . 98 PN2 H36 . 6790 1 907 . 2 2 1 1 PNS H371 H 1 3.494 0.011 . 2 . . . . 98 PN2 1H37 . 6790 1 908 . 2 2 1 1 PNS H372 H 1 3.494 0.011 . 2 . . . . 98 PN2 2H37 . 6790 1 909 . 2 2 1 1 PNS H381 H 1 2.461 0.013 . 2 . . . . 98 PN2 1H38 . 6790 1 910 . 2 2 1 1 PNS H382 H 1 2.461 0.013 . 2 . . . . 98 PN2 2H38 . 6790 1 911 . 2 2 1 1 PNS H41 H 1 8.290 0.016 . 1 . . . . 98 PN2 H41 . 6790 1 912 . 2 2 1 1 PNS H421 H 1 3.348 0.010 . 2 . . . . 98 PN2 1H42 . 6790 1 913 . 2 2 1 1 PNS H422 H 1 3.348 0.010 . 2 . . . . 98 PN2 2H42 . 6790 1 914 . 2 2 1 1 PNS H431 H 1 3.009 0.013 . 2 . . . . 98 PN2 1H43 . 6790 1 915 . 2 2 1 1 PNS H432 H 1 3.009 0.013 . 2 . . . . 98 PN2 2H43 . 6790 1 916 . 3 3 1 1 STE H21 H 1 2.566 0.005 . 9 . . . . 99 STE 1H2 . 6790 1 917 . 3 3 1 1 STE H31 H 1 1.525 0.005 . 9 . . . . 99 STE 1H3 . 6790 1 918 . 3 3 1 1 STE H41 H 1 1.163 0.005 . 9 . . . . 99 STE 1H4 . 6790 1 919 . 3 3 1 1 STE H51 H 1 1.085 0.005 . 9 . . . . 99 STE 1H5 . 6790 1 920 . 3 3 1 1 STE H181 H 1 0.738 0.005 . 9 . . . . 99 STE H18 . 6790 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 899 6790 1 1 917 6790 1 1 918 6790 1 1 900 6790 1 1 919 6790 1 1 920 6790 1 1 899 6790 1 1 917 6790 1 stop_ save_