data_27251 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27251 _Entry.Title ; Backbone and sidechain 1H, 13C, and 15N Chemical Shift Assignments for CW domain of Histone-lysine N-methyltransferase ASHH2 bound to H3K4me1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-09-09 _Entry.Accession_date 2017-09-09 _Entry.Last_release_date 2017-09-11 _Entry.Original_release_date 2017-09-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Olena Dobrovolska . . . . 27251 2 Oyvind Halskau . . . . 27251 3 Oyvind Stromland . . . . 27251 4 Rein Aasland . . . . 27251 5 Maxim Brilkov . . . . 27251 6 Oyvind Odegar . . . . 27251 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27251 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 232 27251 '15N chemical shifts' 88 27251 '1H chemical shifts' 488 27251 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2018-03-28 2017-09-09 update BMRB 'update entry citation' 27251 1 . . 2018-03-08 2017-09-09 original author 'original release' 27251 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27250 'CW domain of ASHH2 methyltransferase' 27251 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27251 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29453713 _Citation.Full_citation . _Citation.Title ; 1H, 13C, and 15N resonance assignments of CW domain of the N-methyltransferase ASHH2 free and bound to the mono-, di- and tri-methylated histone H3 tail peptides ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 215 _Citation.Page_last 220 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Olena Dobrovolska . . . . 27251 1 2 Maxim Brilkov . . . . 27251 1 3 Oyvind Odegard . . . . 27251 1 4 Rein Aasland . . . . 27251 1 5 Oyvind Halskau . . . . 27251 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27251 _Assembly.ID 1 _Assembly.Name 'CW42 bound to H3K4me1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'H3K4me1 binds specifically to the ASHH2 CW domain with submicromolar affinities.' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'CW42 monomer' 1 $CW42 A . yes native no no . . . 27251 1 2 'ZINC ION' 2 $entity_ZN B . no native no no . . . 27251 1 3 H3K4me1 3 $H3K4me1 C . no native no no . . . 27251 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 19 19 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 27251 1 2 coordination single . 1 . 1 CYS 22 22 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 27251 1 3 coordination single . 1 . 1 CYS 44 44 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 27251 1 4 coordination single . 1 . 1 CYS 55 55 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 27251 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CW42 _Entity.Sf_category entity _Entity.Sf_framecode CW42 _Entity.Entry_ID 27251 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CW42 _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 ; GSRRASVGSEFTESAWVRCD DCFKWRRIPASVVGSIDESS RWICMNNSDKRFADCSKSQE MSNEEINEELGIGQDEADA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 79 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'other bound and free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 27251 1 2 . SER . 27251 1 3 . ARG . 27251 1 4 . ARG . 27251 1 5 . ALA . 27251 1 6 . SER . 27251 1 7 . VAL . 27251 1 8 . GLY . 27251 1 9 . SER . 27251 1 10 . GLU . 27251 1 11 . PHE . 27251 1 12 . THR . 27251 1 13 . GLU . 27251 1 14 . SER . 27251 1 15 . ALA . 27251 1 16 . TRP . 27251 1 17 . VAL . 27251 1 18 . ARG . 27251 1 19 . CYS . 27251 1 20 . ASP . 27251 1 21 . ASP . 27251 1 22 . CYS . 27251 1 23 . PHE . 27251 1 24 . LYS . 27251 1 25 . TRP . 27251 1 26 . ARG . 27251 1 27 . ARG . 27251 1 28 . ILE . 27251 1 29 . PRO . 27251 1 30 . ALA . 27251 1 31 . SER . 27251 1 32 . VAL . 27251 1 33 . VAL . 27251 1 34 . GLY . 27251 1 35 . SER . 27251 1 36 . ILE . 27251 1 37 . ASP . 27251 1 38 . GLU . 27251 1 39 . SER . 27251 1 40 . SER . 27251 1 41 . ARG . 27251 1 42 . TRP . 27251 1 43 . ILE . 27251 1 44 . CYS . 27251 1 45 . MET . 27251 1 46 . ASN . 27251 1 47 . ASN . 27251 1 48 . SER . 27251 1 49 . ASP . 27251 1 50 . LYS . 27251 1 51 . ARG . 27251 1 52 . PHE . 27251 1 53 . ALA . 27251 1 54 . ASP . 27251 1 55 . CYS . 27251 1 56 . SER . 27251 1 57 . LYS . 27251 1 58 . SER . 27251 1 59 . GLN . 27251 1 60 . GLU . 27251 1 61 . MET . 27251 1 62 . SER . 27251 1 63 . ASN . 27251 1 64 . GLU . 27251 1 65 . GLU . 27251 1 66 . ILE . 27251 1 67 . ASN . 27251 1 68 . GLU . 27251 1 69 . GLU . 27251 1 70 . LEU . 27251 1 71 . GLY . 27251 1 72 . ILE . 27251 1 73 . GLY . 27251 1 74 . GLN . 27251 1 75 . ASP . 27251 1 76 . GLU . 27251 1 77 . ALA . 27251 1 78 . ASP . 27251 1 79 . ALA . 27251 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27251 1 . SER 2 2 27251 1 . ARG 3 3 27251 1 . ARG 4 4 27251 1 . ALA 5 5 27251 1 . SER 6 6 27251 1 . VAL 7 7 27251 1 . GLY 8 8 27251 1 . SER 9 9 27251 1 . GLU 10 10 27251 1 . PHE 11 11 27251 1 . THR 12 12 27251 1 . GLU 13 13 27251 1 . SER 14 14 27251 1 . ALA 15 15 27251 1 . TRP 16 16 27251 1 . VAL 17 17 27251 1 . ARG 18 18 27251 1 . CYS 19 19 27251 1 . ASP 20 20 27251 1 . ASP 21 21 27251 1 . CYS 22 22 27251 1 . PHE 23 23 27251 1 . LYS 24 24 27251 1 . TRP 25 25 27251 1 . ARG 26 26 27251 1 . ARG 27 27 27251 1 . ILE 28 28 27251 1 . PRO 29 29 27251 1 . ALA 30 30 27251 1 . SER 31 31 27251 1 . VAL 32 32 27251 1 . VAL 33 33 27251 1 . GLY 34 34 27251 1 . SER 35 35 27251 1 . ILE 36 36 27251 1 . ASP 37 37 27251 1 . GLU 38 38 27251 1 . SER 39 39 27251 1 . SER 40 40 27251 1 . ARG 41 41 27251 1 . TRP 42 42 27251 1 . ILE 43 43 27251 1 . CYS 44 44 27251 1 . MET 45 45 27251 1 . ASN 46 46 27251 1 . ASN 47 47 27251 1 . SER 48 48 27251 1 . ASP 49 49 27251 1 . LYS 50 50 27251 1 . ARG 51 51 27251 1 . PHE 52 52 27251 1 . ALA 53 53 27251 1 . ASP 54 54 27251 1 . CYS 55 55 27251 1 . SER 56 56 27251 1 . LYS 57 57 27251 1 . SER 58 58 27251 1 . GLN 59 59 27251 1 . GLU 60 60 27251 1 . MET 61 61 27251 1 . SER 62 62 27251 1 . ASN 63 63 27251 1 . GLU 64 64 27251 1 . GLU 65 65 27251 1 . ILE 66 66 27251 1 . ASN 67 67 27251 1 . GLU 68 68 27251 1 . GLU 69 69 27251 1 . LEU 70 70 27251 1 . GLY 71 71 27251 1 . ILE 72 72 27251 1 . GLY 73 73 27251 1 . GLN 74 74 27251 1 . ASP 75 75 27251 1 . GLU 76 76 27251 1 . ALA 77 77 27251 1 . ASP 78 78 27251 1 . ALA 79 79 27251 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 27251 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 27251 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 27251 2 ZN 'Three letter code' 27251 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 27251 2 stop_ save_ save_H3K4me1 _Entity.Sf_category entity _Entity.Sf_framecode H3K4me1 _Entity.Entry_ID 27251 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name H3K4me1 _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 ; ARTXQTARY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . 27251 3 2 . ARG . 27251 3 3 . THR . 27251 3 4 . MLZ . 27251 3 5 . GLN . 27251 3 6 . THR . 27251 3 7 . ALA . 27251 3 8 . ARG . 27251 3 9 . TYR . 27251 3 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 27251 3 . ARG 2 2 27251 3 . THR 3 3 27251 3 . MLZ 4 4 27251 3 . GLN 5 5 27251 3 . THR 6 6 27251 3 . ALA 7 7 27251 3 . ARG 8 8 27251 3 . TYR 9 9 27251 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 27251 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CW42 . 3702 organism . 'Arabidopsis thaliana' 'Thale cress' . . Eukaryota Viridiplantae Arabidopsis thaliana . . . . . . . . . . . . . 27251 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 27251 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CW42 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pSXG . . . 27251 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 27251 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 27251 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 27251 ZN [Zn++] SMILES CACTVS 3.341 27251 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 27251 ZN [Zn+2] SMILES ACDLabs 10.04 27251 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 27251 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27251 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 27251 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27251 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 27251 ZN stop_ save_ save_chem_comp_MLZ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MLZ _Chem_comp.Entry_ID 27251 _Chem_comp.ID MLZ _Chem_comp.Provenance PDB _Chem_comp.Name N-METHYL-LYSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code MLZ _Chem_comp.PDB_code MLZ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code MLZ _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LYS _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H16 N2 O2' _Chem_comp.Formula_weight 160.214 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1XER _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CNCCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 27251 MLZ CNCCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27251 MLZ CNCCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 27251 MLZ CNCCCC[CH](N)C(O)=O SMILES CACTVS 3.341 27251 MLZ InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1 InChI InChI 1.03 27251 MLZ O=C(O)C(N)CCCCNC SMILES ACDLabs 10.04 27251 MLZ PQNASZJZHFPQLE-LURJTMIESA-N InChIKey InChI 1.03 27251 MLZ stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-6-methylamino-hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27251 MLZ N~6~-methyl-L-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 27251 MLZ stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 21.135 . 7.501 . 5.557 . 0.306 -2.126 -2.601 1 . 27251 MLZ CA CA CA CA . C . . S 0 . . . 1 no no . . . . 20.063 . 8.383 . 5.107 . 0.164 -0.696 -2.695 2 . 27251 MLZ CB CB CB CB . C . . N 0 . . . 1 no no . . . . 19.940 . 8.313 . 3.578 . 1.172 0.050 -1.819 3 . 27251 MLZ CG CG CG CG . C . . N 0 . . . 1 no no . . . . 20.779 . 9.328 . 2.812 . 1.029 -0.210 -0.314 4 . 27251 MLZ CD CD CD CD . C . . N 0 . . . 1 no no . . . . 22.231 . 9.360 . 3.277 . 2.018 0.595 0.536 5 . 27251 MLZ CE CE CE CE . C . . N 0 . . . 1 no no . . . . 23.069 . 10.325 . 2.425 . 1.909 0.286 2.031 6 . 27251 MLZ NZ NZ NZ NZ . N . . N 0 . . . 1 no no . . . . 24.346 . 10.709 . 3.091 . 2.885 1.034 2.814 7 . 27251 MLZ CM CM CM CM . C . . N 0 . . . 1 no no . . . . . . . . . . 2.795 0.688 4.225 8 . 27251 MLZ C C C C . C . . N 0 . . . 1 no no . . . . 18.696 . 8.162 . 5.743 . 0.373 -0.338 -4.153 9 . 27251 MLZ O O O O . O . . N 0 . . . 1 no no . . . . 17.917 . 9.106 . 5.896 . 1.159 -0.891 -4.911 10 . 27251 MLZ OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 18.410 . 6.921 . 6.117 . -0.389 0.723 -4.529 11 . 27251 MLZ H H H 1HN . H . . N 0 . . . 1 no no . . . . 21.216 . 7.547 . 6.572 . -0.419 -2.715 -2.974 12 . 27251 MLZ H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 22.019 . 7.703 . 5.091 . 1.013 -2.509 -1.994 13 . 27251 MLZ HA HA HA HA . H . . N 0 . . . 1 no no . . . . 20.372 . 9.397 . 5.451 . -0.871 -0.473 -2.418 14 . 27251 MLZ HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 20.167 . 7.281 . 3.221 . 2.192 -0.230 -2.117 15 . 27251 MLZ HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 18.869 . 8.393 . 3.275 . 1.090 1.129 -2.004 16 . 27251 MLZ HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 20.714 . 9.152 . 1.712 . 1.197 -1.280 -0.139 17 . 27251 MLZ HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 20.320 . 10.343 . 2.859 . 0.000 0.000 0.000 18 . 27251 MLZ HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 22.307 . 9.601 . 4.362 . 1.866 1.669 0.377 19 . 27251 MLZ HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 22.677 . 8.338 . 3.296 . 3.041 0.368 0.210 20 . 27251 MLZ HE2 HE2 HE2 1HE . H . . N 0 . . . 1 no no . . . . 23.256 . 9.905 . 1.409 . 0.902 0.522 2.390 21 . 27251 MLZ HE3 HE3 HE3 2HE . H . . N 0 . . . 1 no no . . . . 22.477 . 11.226 . 2.139 . 2.071 -0.786 2.190 22 . 27251 MLZ HZ HZ HZ HZ . H . . N 0 . . . 1 no no . . . . 25.127 . 11.257 . 3.450 . 2.710 2.032 2.701 23 . 27251 MLZ HCM1 HCM1 HCM1 1HCM . H . . N 0 . . . 0 no no . . . . 0.955 . 0.287 . 0.498 . 2.237 1.456 4.766 24 . 27251 MLZ HCM2 HCM2 HCM2 2HCM . H . . N 0 . . . 0 no no . . . . -1.085 . -0.122 . -0.224 . 3.796 0.608 4.659 25 . 27251 MLZ HCM3 HCM3 HCM3 3HCM . H . . N 0 . . . 0 no no . . . . -0.853 . -0.599 . -0.392 . 2.283 -0.271 4.347 26 . 27251 MLZ HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 17.557 . 6.783 . 6.513 . -0.266 1.020 -5.456 27 . 27251 MLZ stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 27251 MLZ 2 . SING N H no N 2 . 27251 MLZ 3 . SING N H2 no N 3 . 27251 MLZ 4 . SING CA CB no N 4 . 27251 MLZ 5 . SING CA C no N 5 . 27251 MLZ 6 . SING CA HA no N 6 . 27251 MLZ 7 . SING CB CG no N 7 . 27251 MLZ 8 . SING CB HB2 no N 8 . 27251 MLZ 9 . SING CB HB3 no N 9 . 27251 MLZ 10 . SING CG CD no N 10 . 27251 MLZ 11 . SING CG HG2 no N 11 . 27251 MLZ 12 . SING CG HG3 no N 12 . 27251 MLZ 13 . SING CD CE no N 13 . 27251 MLZ 14 . SING CD HD2 no N 14 . 27251 MLZ 15 . SING CD HD3 no N 15 . 27251 MLZ 16 . SING CE NZ no N 16 . 27251 MLZ 17 . SING CE HE2 no N 17 . 27251 MLZ 18 . SING CE HE3 no N 18 . 27251 MLZ 19 . SING NZ CM no N 19 . 27251 MLZ 20 . SING NZ HZ no N 20 . 27251 MLZ 21 . SING CM HCM1 no N 21 . 27251 MLZ 22 . SING CM HCM2 no N 22 . 27251 MLZ 23 . SING CM HCM3 no N 23 . 27251 MLZ 24 . DOUB C O no N 24 . 27251 MLZ 25 . SING C OXT no N 25 . 27251 MLZ 26 . SING OXT HXT no N 26 . 27251 MLZ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27251 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'CW42 bound to H3K4me1' '[U-99% 13C; U-99% 15N]' . . 1 $CW42 . . 1.6 . . mM . . . . 27251 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27251 1 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 27251 1 4 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 27251 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27251 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 27251 1 pH 6.4 . pH 27251 1 pressure 1 . atm 27251 1 temperature 298 . K 27251 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27251 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version '3.5 pI5' _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27251 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27251 1 processing 27251 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27251 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Ascend _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27251 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Ascend . 850 . . . 27251 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27251 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27251 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27251 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27251 1 4 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27251 1 5 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27251 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27251 1 7 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27251 1 8 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27251 1 9 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27251 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27251 1 11 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27251 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27251 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 0.00 na indirect 0.2514 . . . . . 27251 1 H 1 water protons . . . . ppm 0.00 na direct 1.000000000 . . . . . 27251 1 N 15 water protons . . . . ppm 0.00 na indirect 0.101 . . . . . 27251 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27251 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27251 1 2 '3D HNCA' . . . 27251 1 3 '3D HNCACB' . . . 27251 1 4 '3D H(CCO)NH' . . . 27251 1 5 '3D 1H-15N TOCSY' . . . 27251 1 6 '3D HCCH-TOCSY' . . . 27251 1 7 '2D 1H-13C HSQC aliphatic' . . . 27251 1 9 '3D 1H-13C NOESY aliphatic' . . . 27251 1 10 '3D 1H-15N NOESY' . . . 27251 1 11 '3D 1H-13C NOESY aromatic' . . . 27251 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 ARG H H 1 8.477 0.020 . 1 . . . . . 3 ARG H . 27251 1 2 . 1 1 3 3 ARG HA H 1 4.234 0.020 . 1 . . . . . 3 ARG HA . 27251 1 3 . 1 1 3 3 ARG HB2 H 1 1.717 0.020 . 2 . . . . . 3 ARG HB2 . 27251 1 4 . 1 1 3 3 ARG HB3 H 1 1.644 0.020 . 2 . . . . . 3 ARG HB3 . 27251 1 5 . 1 1 3 3 ARG HG2 H 1 1.529 0.020 . 1 . . . . . 3 ARG HG2 . 27251 1 6 . 1 1 3 3 ARG HG3 H 1 1.529 0.020 . 1 . . . . . 3 ARG HG3 . 27251 1 7 . 1 1 3 3 ARG HD2 H 1 3.172 0.020 . 2 . . . . . 3 ARG HD2 . 27251 1 8 . 1 1 3 3 ARG HD3 H 1 3.097 0.020 . 2 . . . . . 3 ARG HD3 . 27251 1 9 . 1 1 3 3 ARG HE H 1 6.576 0.020 . 1 . . . . . 3 ARG HE . 27251 1 10 . 1 1 3 3 ARG CA C 13 53.437 0.3 . 1 . . . . . 3 ARG CA . 27251 1 11 . 1 1 3 3 ARG CB C 13 28.074 0.3 . 1 . . . . . 3 ARG CB . 27251 1 12 . 1 1 3 3 ARG CG C 13 24.198 0.3 . 1 . . . . . 3 ARG CG . 27251 1 13 . 1 1 3 3 ARG CD C 13 40.641 0.3 . 1 . . . . . 3 ARG CD . 27251 1 14 . 1 1 3 3 ARG N N 15 123.333 0.3 . 1 . . . . . 3 ARG N . 27251 1 15 . 1 1 4 4 ARG H H 1 8.352 0.020 . 1 . . . . . 4 ARG H . 27251 1 16 . 1 1 4 4 ARG HA H 1 4.184 0.020 . 1 . . . . . 4 ARG HA . 27251 1 17 . 1 1 4 4 ARG HB2 H 1 1.719 0.020 . 2 . . . . . 4 ARG HB2 . 27251 1 18 . 1 1 4 4 ARG HB3 H 1 1.639 0.020 . 2 . . . . . 4 ARG HB3 . 27251 1 19 . 1 1 4 4 ARG HG2 H 1 1.541 0.020 . 1 . . . . . 4 ARG HG2 . 27251 1 20 . 1 1 4 4 ARG HG3 H 1 1.541 0.020 . 1 . . . . . 4 ARG HG3 . 27251 1 21 . 1 1 4 4 ARG HD2 H 1 3.015 0.020 . 1 . . . . . 4 ARG HD2 . 27251 1 22 . 1 1 4 4 ARG HD3 H 1 3.015 0.020 . 1 . . . . . 4 ARG HD3 . 27251 1 23 . 1 1 4 4 ARG CA C 13 53.327 0.3 . 1 . . . . . 4 ARG CA . 27251 1 24 . 1 1 4 4 ARG CB C 13 28.135 0.3 . 1 . . . . . 4 ARG CB . 27251 1 25 . 1 1 4 4 ARG CG C 13 24.163 0.3 . 1 . . . . . 4 ARG CG . 27251 1 26 . 1 1 4 4 ARG CD C 13 40.442 0.3 . 1 . . . . . 4 ARG CD . 27251 1 27 . 1 1 4 4 ARG N N 15 122.905 0.3 . 1 . . . . . 4 ARG N . 27251 1 28 . 1 1 5 5 ALA H H 1 8.300 0.020 . 1 . . . . . 5 ALA H . 27251 1 29 . 1 1 5 5 ALA HA H 1 4.237 0.020 . 1 . . . . . 5 ALA HA . 27251 1 30 . 1 1 5 5 ALA HB1 H 1 1.301 0.020 . 1 . . . . . 5 ALA HB . 27251 1 31 . 1 1 5 5 ALA HB2 H 1 1.301 0.020 . 1 . . . . . 5 ALA HB . 27251 1 32 . 1 1 5 5 ALA HB3 H 1 1.301 0.020 . 1 . . . . . 5 ALA HB . 27251 1 33 . 1 1 5 5 ALA CA C 13 49.640 0.3 . 1 . . . . . 5 ALA CA . 27251 1 34 . 1 1 5 5 ALA CB C 13 16.740 0.3 . 1 . . . . . 5 ALA CB . 27251 1 35 . 1 1 5 5 ALA N N 15 125.480 0.3 . 1 . . . . . 5 ALA N . 27251 1 36 . 1 1 6 6 SER H H 1 8.192 0.020 . 1 . . . . . 6 SER H . 27251 1 37 . 1 1 6 6 SER HA H 1 4.370 0.020 . 1 . . . . . 6 SER HA . 27251 1 38 . 1 1 6 6 SER HB2 H 1 3.742 0.020 . 2 . . . . . 6 SER HB2 . 27251 1 39 . 1 1 6 6 SER HB3 H 1 3.719 0.020 . 2 . . . . . 6 SER HB3 . 27251 1 40 . 1 1 6 6 SER CA C 13 55.404 0.3 . 1 . . . . . 6 SER CA . 27251 1 41 . 1 1 6 6 SER CB C 13 61.090 0.3 . 1 . . . . . 6 SER CB . 27251 1 42 . 1 1 6 6 SER N N 15 115.202 0.3 . 1 . . . . . 6 SER N . 27251 1 43 . 1 1 7 7 VAL H H 1 8.085 0.020 . 1 . . . . . 7 VAL H . 27251 1 44 . 1 1 7 7 VAL HA H 1 4.083 0.020 . 1 . . . . . 7 VAL HA . 27251 1 45 . 1 1 7 7 VAL HB H 1 2.013 0.020 . 1 . . . . . 7 VAL HB . 27251 1 46 . 1 1 7 7 VAL HG11 H 1 0.847 0.020 . 2 . . . . . 7 VAL HG1 . 27251 1 47 . 1 1 7 7 VAL HG12 H 1 0.847 0.020 . 2 . . . . . 7 VAL HG1 . 27251 1 48 . 1 1 7 7 VAL HG13 H 1 0.847 0.020 . 2 . . . . . 7 VAL HG1 . 27251 1 49 . 1 1 7 7 VAL HG21 H 1 0.851 0.020 . 2 . . . . . 7 VAL HG2 . 27251 1 50 . 1 1 7 7 VAL HG22 H 1 0.851 0.020 . 2 . . . . . 7 VAL HG2 . 27251 1 51 . 1 1 7 7 VAL HG23 H 1 0.851 0.020 . 2 . . . . . 7 VAL HG2 . 27251 1 52 . 1 1 7 7 VAL CA C 13 59.814 0.3 . 1 . . . . . 7 VAL CA . 27251 1 53 . 1 1 7 7 VAL CB C 13 29.975 0.3 . 1 . . . . . 7 VAL CB . 27251 1 54 . 1 1 7 7 VAL CG1 C 13 18.330 0.3 . 1 . . . . . 7 VAL CG1 . 27251 1 55 . 1 1 7 7 VAL CG2 C 13 17.794 0.3 . 1 . . . . . 7 VAL CG2 . 27251 1 56 . 1 1 7 7 VAL N N 15 121.181 0.3 . 1 . . . . . 7 VAL N . 27251 1 57 . 1 1 8 8 GLY H H 1 8.480 0.020 . 1 . . . . . 8 GLY H . 27251 1 58 . 1 1 8 8 GLY HA2 H 1 3.994 0.020 . 2 . . . . . 8 GLY HA2 . 27251 1 59 . 1 1 8 8 GLY HA3 H 1 3.885 0.020 . 2 . . . . . 8 GLY HA3 . 27251 1 60 . 1 1 8 8 GLY CA C 13 42.586 0.3 . 1 . . . . . 8 GLY CA . 27251 1 61 . 1 1 8 8 GLY N N 15 112.597 0.3 . 1 . . . . . 8 GLY N . 27251 1 62 . 1 1 9 9 SER H H 1 8.137 0.020 . 1 . . . . . 9 SER H . 27251 1 63 . 1 1 9 9 SER HA H 1 4.340 0.020 . 1 . . . . . 9 SER HA . 27251 1 64 . 1 1 9 9 SER HB2 H 1 3.725 0.020 . 1 . . . . . 9 SER HB2 . 27251 1 65 . 1 1 9 9 SER HB3 H 1 3.725 0.020 . 1 . . . . . 9 SER HB3 . 27251 1 66 . 1 1 9 9 SER CA C 13 55.749 0.3 . 1 . . . . . 9 SER CA . 27251 1 67 . 1 1 9 9 SER CB C 13 61.090 0.3 . 1 . . . . . 9 SER CB . 27251 1 68 . 1 1 9 9 SER N N 15 115.698 0.3 . 1 . . . . . 9 SER N . 27251 1 69 . 1 1 10 10 GLU H H 1 8.605 0.020 . 1 . . . . . 10 GLU H . 27251 1 70 . 1 1 10 10 GLU HA H 1 4.135 0.020 . 1 . . . . . 10 GLU HA . 27251 1 71 . 1 1 10 10 GLU HB2 H 1 1.827 0.020 . 2 . . . . . 10 GLU HB2 . 27251 1 72 . 1 1 10 10 GLU HB3 H 1 1.751 0.020 . 2 . . . . . 10 GLU HB3 . 27251 1 73 . 1 1 10 10 GLU HG2 H 1 1.942 0.020 . 1 . . . . . 10 GLU HG2 . 27251 1 74 . 1 1 10 10 GLU HG3 H 1 1.942 0.020 . 1 . . . . . 10 GLU HG3 . 27251 1 75 . 1 1 10 10 GLU CA C 13 54.236 0.3 . 1 . . . . . 10 GLU CA . 27251 1 76 . 1 1 10 10 GLU CB C 13 27.072 0.3 . 1 . . . . . 10 GLU CB . 27251 1 77 . 1 1 10 10 GLU CG C 13 33.262 0.3 . 1 . . . . . 10 GLU CG . 27251 1 78 . 1 1 10 10 GLU N N 15 122.259 0.3 . 1 . . . . . 10 GLU N . 27251 1 79 . 1 1 11 11 PHE H H 1 8.060 0.020 . 1 . . . . . 11 PHE H . 27251 1 80 . 1 1 11 11 PHE HA H 1 4.617 0.020 . 1 . . . . . 11 PHE HA . 27251 1 81 . 1 1 11 11 PHE HB2 H 1 3.088 0.020 . 2 . . . . . 11 PHE HB2 . 27251 1 82 . 1 1 11 11 PHE HB3 H 1 2.912 0.020 . 2 . . . . . 11 PHE HB3 . 27251 1 83 . 1 1 11 11 PHE HD1 H 1 7.137 0.020 . 1 . . . . . 11 PHE HD1 . 27251 1 84 . 1 1 11 11 PHE HD2 H 1 7.137 0.020 . 1 . . . . . 11 PHE HD2 . 27251 1 85 . 1 1 11 11 PHE HE1 H 1 7.188 0.020 . 1 . . . . . 11 PHE HE1 . 27251 1 86 . 1 1 11 11 PHE HE2 H 1 7.188 0.020 . 1 . . . . . 11 PHE HE2 . 27251 1 87 . 1 1 11 11 PHE CA C 13 55.013 0.3 . 1 . . . . . 11 PHE CA . 27251 1 88 . 1 1 11 11 PHE CB C 13 36.878 0.3 . 1 . . . . . 11 PHE CB . 27251 1 89 . 1 1 11 11 PHE CD1 C 13 128.831 0.3 . 1 . . . . . 11 PHE CD1 . 27251 1 90 . 1 1 11 11 PHE CE1 C 13 127.101 0.3 . 1 . . . . . 11 PHE CE1 . 27251 1 91 . 1 1 11 11 PHE N N 15 120.164 0.3 . 1 . . . . . 11 PHE N . 27251 1 92 . 1 1 12 12 THR H H 1 7.929 0.020 . 1 . . . . . 12 THR H . 27251 1 93 . 1 1 12 12 THR HA H 1 4.218 0.020 . 1 . . . . . 12 THR HA . 27251 1 94 . 1 1 12 12 THR HB H 1 4.085 0.020 . 1 . . . . . 12 THR HB . 27251 1 95 . 1 1 12 12 THR HG21 H 1 1.114 0.020 . 1 . . . . . 12 THR HG2 . 27251 1 96 . 1 1 12 12 THR HG22 H 1 1.114 0.020 . 1 . . . . . 12 THR HG2 . 27251 1 97 . 1 1 12 12 THR HG23 H 1 1.114 0.020 . 1 . . . . . 12 THR HG2 . 27251 1 98 . 1 1 12 12 THR CA C 13 59.086 0.3 . 1 . . . . . 12 THR CA . 27251 1 99 . 1 1 12 12 THR CB C 13 67.098 0.3 . 1 . . . . . 12 THR CB . 27251 1 100 . 1 1 12 12 THR CG2 C 13 18.847 0.3 . 1 . . . . . 12 THR CG2 . 27251 1 101 . 1 1 12 12 THR N N 15 115.926 0.3 . 1 . . . . . 12 THR N . 27251 1 102 . 1 1 13 13 GLU H H 1 8.268 0.020 . 1 . . . . . 13 GLU H . 27251 1 103 . 1 1 13 13 GLU HA H 1 4.263 0.020 . 1 . . . . . 13 GLU HA . 27251 1 104 . 1 1 13 13 GLU HB2 H 1 1.943 0.020 . 2 . . . . . 13 GLU HB2 . 27251 1 105 . 1 1 13 13 GLU HB3 H 1 1.853 0.020 . 2 . . . . . 13 GLU HB3 . 27251 1 106 . 1 1 13 13 GLU HG2 H 1 2.243 0.020 . 2 . . . . . 13 GLU HG2 . 27251 1 107 . 1 1 13 13 GLU HG3 H 1 2.187 0.020 . 2 . . . . . 13 GLU HG3 . 27251 1 108 . 1 1 13 13 GLU CA C 13 53.727 0.3 . 1 . . . . . 13 GLU CA . 27251 1 109 . 1 1 13 13 GLU CB C 13 27.843 0.3 . 1 . . . . . 13 GLU CB . 27251 1 110 . 1 1 13 13 GLU CG C 13 32.958 0.3 . 1 . . . . . 13 GLU CG . 27251 1 111 . 1 1 13 13 GLU N N 15 123.309 0.3 . 1 . . . . . 13 GLU N . 27251 1 112 . 1 1 14 14 SER H H 1 8.405 0.020 . 1 . . . . . 14 SER H . 27251 1 113 . 1 1 14 14 SER HA H 1 4.770 0.020 . 1 . . . . . 14 SER HA . 27251 1 114 . 1 1 14 14 SER HB2 H 1 3.630 0.020 . 1 . . . . . 14 SER HB2 . 27251 1 115 . 1 1 14 14 SER HB3 H 1 3.630 0.020 . 1 . . . . . 14 SER HB3 . 27251 1 116 . 1 1 14 14 SER CA C 13 55.583 0.3 . 1 . . . . . 14 SER CA . 27251 1 117 . 1 1 14 14 SER CB C 13 62.974 0.3 . 1 . . . . . 14 SER CB . 27251 1 118 . 1 1 14 14 SER N N 15 118.258 0.3 . 1 . . . . . 14 SER N . 27251 1 119 . 1 1 15 15 ALA H H 1 8.636 0.020 . 1 . . . . . 15 ALA H . 27251 1 120 . 1 1 15 15 ALA HA H 1 4.712 0.020 . 1 . . . . . 15 ALA HA . 27251 1 121 . 1 1 15 15 ALA HB1 H 1 1.273 0.020 . 1 . . . . . 15 ALA HB . 27251 1 122 . 1 1 15 15 ALA HB2 H 1 1.273 0.020 . 1 . . . . . 15 ALA HB . 27251 1 123 . 1 1 15 15 ALA HB3 H 1 1.273 0.020 . 1 . . . . . 15 ALA HB . 27251 1 124 . 1 1 15 15 ALA CA C 13 48.293 0.3 . 1 . . . . . 15 ALA CA . 27251 1 125 . 1 1 15 15 ALA CB C 13 19.759 0.3 . 1 . . . . . 15 ALA CB . 27251 1 126 . 1 1 15 15 ALA N N 15 125.047 0.3 . 1 . . . . . 15 ALA N . 27251 1 127 . 1 1 16 16 TRP H H 1 8.554 0.020 . 1 . . . . . 16 TRP H . 27251 1 128 . 1 1 16 16 TRP HA H 1 5.308 0.020 . 1 . . . . . 16 TRP HA . 27251 1 129 . 1 1 16 16 TRP HB2 H 1 3.161 0.020 . 2 . . . . . 16 TRP HB2 . 27251 1 130 . 1 1 16 16 TRP HB3 H 1 2.497 0.020 . 2 . . . . . 16 TRP HB3 . 27251 1 131 . 1 1 16 16 TRP HD1 H 1 6.602 0.020 . 1 . . . . . 16 TRP HD1 . 27251 1 132 . 1 1 16 16 TRP HE1 H 1 10.270 0.020 . 1 . . . . . 16 TRP HE1 . 27251 1 133 . 1 1 16 16 TRP HE3 H 1 7.067 0.020 . 1 . . . . . 16 TRP HE3 . 27251 1 134 . 1 1 16 16 TRP HZ2 H 1 7.146 0.020 . 1 . . . . . 16 TRP HZ2 . 27251 1 135 . 1 1 16 16 TRP HZ3 H 1 6.686 0.020 . 1 . . . . . 16 TRP HZ3 . 27251 1 136 . 1 1 16 16 TRP HH2 H 1 6.647 0.020 . 1 . . . . . 16 TRP HH2 . 27251 1 137 . 1 1 16 16 TRP CA C 13 53.328 0.3 . 1 . . . . . 16 TRP CA . 27251 1 138 . 1 1 16 16 TRP CB C 13 30.194 0.3 . 1 . . . . . 16 TRP CB . 27251 1 139 . 1 1 16 16 TRP CD1 C 13 122.890 0.3 . 1 . . . . . 16 TRP CD1 . 27251 1 140 . 1 1 16 16 TRP CE3 C 13 117.583 0.3 . 1 . . . . . 16 TRP CE3 . 27251 1 141 . 1 1 16 16 TRP CZ2 C 13 111.376 0.3 . 1 . . . . . 16 TRP CZ2 . 27251 1 142 . 1 1 16 16 TRP CZ3 C 13 117.611 0.3 . 1 . . . . . 16 TRP CZ3 . 27251 1 143 . 1 1 16 16 TRP CH2 C 13 120.897 0.3 . 1 . . . . . 16 TRP CH2 . 27251 1 144 . 1 1 16 16 TRP N N 15 116.741 0.3 . 1 . . . . . 16 TRP N . 27251 1 145 . 1 1 16 16 TRP NE1 N 15 129.642 0.3 . 1 . . . . . 16 TRP NE1 . 27251 1 146 . 1 1 17 17 VAL H H 1 9.279 0.020 . 1 . . . . . 17 VAL H . 27251 1 147 . 1 1 17 17 VAL HA H 1 4.950 0.020 . 1 . . . . . 17 VAL HA . 27251 1 148 . 1 1 17 17 VAL HB H 1 1.023 0.020 . 1 . . . . . 17 VAL HB . 27251 1 149 . 1 1 17 17 VAL HG11 H 1 0.139 0.020 . 2 . . . . . 17 VAL HG1 . 27251 1 150 . 1 1 17 17 VAL HG12 H 1 0.139 0.020 . 2 . . . . . 17 VAL HG1 . 27251 1 151 . 1 1 17 17 VAL HG13 H 1 0.139 0.020 . 2 . . . . . 17 VAL HG1 . 27251 1 152 . 1 1 17 17 VAL HG21 H 1 -0.782 0.020 . 2 . . . . . 17 VAL HG2 . 27251 1 153 . 1 1 17 17 VAL HG22 H 1 -0.782 0.020 . 2 . . . . . 17 VAL HG2 . 27251 1 154 . 1 1 17 17 VAL HG23 H 1 -0.782 0.020 . 2 . . . . . 17 VAL HG2 . 27251 1 155 . 1 1 17 17 VAL CA C 13 55.253 0.3 . 1 . . . . . 17 VAL CA . 27251 1 156 . 1 1 17 17 VAL CB C 13 32.077 0.3 . 1 . . . . . 17 VAL CB . 27251 1 157 . 1 1 17 17 VAL CG1 C 13 17.983 0.3 . 1 . . . . . 17 VAL CG1 . 27251 1 158 . 1 1 17 17 VAL CG2 C 13 13.569 0.3 . 1 . . . . . 17 VAL CG2 . 27251 1 159 . 1 1 17 17 VAL N N 15 121.429 0.3 . 1 . . . . . 17 VAL N . 27251 1 160 . 1 1 18 18 ARG H H 1 7.762 0.020 . 1 . . . . . 18 ARG H . 27251 1 161 . 1 1 18 18 ARG HA H 1 3.987 0.020 . 1 . . . . . 18 ARG HA . 27251 1 162 . 1 1 18 18 ARG HB2 H 1 0.836 0.020 . 1 . . . . . 18 ARG HB2 . 27251 1 163 . 1 1 18 18 ARG HB3 H 1 0.836 0.020 . 1 . . . . . 18 ARG HB3 . 27251 1 164 . 1 1 18 18 ARG HG2 H 1 0.814 0.020 . 2 . . . . . 18 ARG HG2 . 27251 1 165 . 1 1 18 18 ARG HG3 H 1 0.122 0.020 . 2 . . . . . 18 ARG HG3 . 27251 1 166 . 1 1 18 18 ARG HD2 H 1 2.669 0.020 . 2 . . . . . 18 ARG HD2 . 27251 1 167 . 1 1 18 18 ARG HD3 H 1 2.288 0.020 . 2 . . . . . 18 ARG HD3 . 27251 1 168 . 1 1 18 18 ARG HE H 1 6.937 0.020 . 1 . . . . . 18 ARG HE . 27251 1 169 . 1 1 18 18 ARG CA C 13 50.609 0.3 . 1 . . . . . 18 ARG CA . 27251 1 170 . 1 1 18 18 ARG CB C 13 27.583 0.3 . 1 . . . . . 18 ARG CB . 27251 1 171 . 1 1 18 18 ARG CG C 13 22.660 0.3 . 1 . . . . . 18 ARG CG . 27251 1 172 . 1 1 18 18 ARG CD C 13 41.017 0.3 . 1 . . . . . 18 ARG CD . 27251 1 173 . 1 1 18 18 ARG N N 15 130.125 0.3 . 1 . . . . . 18 ARG N . 27251 1 174 . 1 1 18 18 ARG NE N 15 118.826 0.3 . 1 . . . . . 18 ARG NE . 27251 1 175 . 1 1 19 19 CYS H H 1 8.937 0.020 . 1 . . . . . 19 CYS H . 27251 1 176 . 1 1 19 19 CYS HA H 1 4.696 0.020 . 1 . . . . . 19 CYS HA . 27251 1 177 . 1 1 19 19 CYS HB2 H 1 3.497 0.020 . 2 . . . . . 19 CYS HB2 . 27251 1 178 . 1 1 19 19 CYS HB3 H 1 3.271 0.020 . 2 . . . . . 19 CYS HB3 . 27251 1 179 . 1 1 19 19 CYS CA C 13 57.273 0.3 . 1 . . . . . 19 CYS CA . 27251 1 180 . 1 1 19 19 CYS CB C 13 29.535 0.3 . 1 . . . . . 19 CYS CB . 27251 1 181 . 1 1 19 19 CYS N N 15 130.486 0.3 . 1 . . . . . 19 CYS N . 27251 1 182 . 1 1 20 20 ASP H H 1 9.579 0.020 . 1 . . . . . 20 ASP H . 27251 1 183 . 1 1 20 20 ASP HA H 1 4.529 0.020 . 1 . . . . . 20 ASP HA . 27251 1 184 . 1 1 20 20 ASP HB2 H 1 2.701 0.020 . 2 . . . . . 20 ASP HB2 . 27251 1 185 . 1 1 20 20 ASP HB3 H 1 2.350 0.020 . 2 . . . . . 20 ASP HB3 . 27251 1 186 . 1 1 20 20 ASP CA C 13 54.837 0.3 . 1 . . . . . 20 ASP CA . 27251 1 187 . 1 1 20 20 ASP CB C 13 40.104 0.3 . 1 . . . . . 20 ASP CB . 27251 1 188 . 1 1 20 20 ASP N N 15 128.529 0.3 . 1 . . . . . 20 ASP N . 27251 1 189 . 1 1 21 21 ASP H H 1 9.395 0.020 . 1 . . . . . 21 ASP H . 27251 1 190 . 1 1 21 21 ASP HA H 1 4.773 0.020 . 1 . . . . . 21 ASP HA . 27251 1 191 . 1 1 21 21 ASP HB2 H 1 2.520 0.020 . 2 . . . . . 21 ASP HB2 . 27251 1 192 . 1 1 21 21 ASP HB3 H 1 2.421 0.020 . 2 . . . . . 21 ASP HB3 . 27251 1 193 . 1 1 21 21 ASP CA C 13 53.004 0.3 . 1 . . . . . 21 ASP CA . 27251 1 194 . 1 1 21 21 ASP CB C 13 39.237 0.3 . 1 . . . . . 21 ASP CB . 27251 1 195 . 1 1 21 21 ASP N N 15 121.560 0.3 . 1 . . . . . 21 ASP N . 27251 1 196 . 1 1 22 22 CYS H H 1 9.069 0.020 . 1 . . . . . 22 CYS H . 27251 1 197 . 1 1 22 22 CYS HA H 1 4.686 0.020 . 1 . . . . . 22 CYS HA . 27251 1 198 . 1 1 22 22 CYS HB2 H 1 3.215 0.020 . 2 . . . . . 22 CYS HB2 . 27251 1 199 . 1 1 22 22 CYS HB3 H 1 2.682 0.020 . 2 . . . . . 22 CYS HB3 . 27251 1 200 . 1 1 22 22 CYS CA C 13 56.262 0.3 . 1 . . . . . 22 CYS CA . 27251 1 201 . 1 1 22 22 CYS CB C 13 29.546 0.3 . 1 . . . . . 22 CYS CB . 27251 1 202 . 1 1 22 22 CYS N N 15 121.862 0.3 . 1 . . . . . 22 CYS N . 27251 1 203 . 1 1 23 23 PHE H H 1 7.596 0.020 . 1 . . . . . 23 PHE H . 27251 1 204 . 1 1 23 23 PHE HA H 1 4.289 0.020 . 1 . . . . . 23 PHE HA . 27251 1 205 . 1 1 23 23 PHE HB2 H 1 3.377 0.020 . 2 . . . . . 23 PHE HB2 . 27251 1 206 . 1 1 23 23 PHE HB3 H 1 3.263 0.020 . 2 . . . . . 23 PHE HB3 . 27251 1 207 . 1 1 23 23 PHE HD1 H 1 7.024 0.020 . 1 . . . . . 23 PHE HD1 . 27251 1 208 . 1 1 23 23 PHE HD2 H 1 7.024 0.020 . 1 . . . . . 23 PHE HD2 . 27251 1 209 . 1 1 23 23 PHE HE1 H 1 7.245 0.020 . 1 . . . . . 23 PHE HE1 . 27251 1 210 . 1 1 23 23 PHE HE2 H 1 7.245 0.020 . 1 . . . . . 23 PHE HE2 . 27251 1 211 . 1 1 23 23 PHE CA C 13 55.694 0.3 . 1 . . . . . 23 PHE CA . 27251 1 212 . 1 1 23 23 PHE CB C 13 32.810 0.3 . 1 . . . . . 23 PHE CB . 27251 1 213 . 1 1 23 23 PHE CD1 C 13 128.072 0.3 . 1 . . . . . 23 PHE CD1 . 27251 1 214 . 1 1 23 23 PHE CE1 C 13 126.481 0.3 . 1 . . . . . 23 PHE CE1 . 27251 1 215 . 1 1 23 23 PHE N N 15 117.969 0.3 . 1 . . . . . 23 PHE N . 27251 1 216 . 1 1 24 24 LYS H H 1 8.521 0.020 . 1 . . . . . 24 LYS H . 27251 1 217 . 1 1 24 24 LYS HA H 1 4.600 0.020 . 1 . . . . . 24 LYS HA . 27251 1 218 . 1 1 24 24 LYS HB2 H 1 1.638 0.020 . 2 . . . . . 24 LYS HB2 . 27251 1 219 . 1 1 24 24 LYS HB3 H 1 1.524 0.020 . 2 . . . . . 24 LYS HB3 . 27251 1 220 . 1 1 24 24 LYS HG2 H 1 1.542 0.020 . 1 . . . . . 24 LYS HG2 . 27251 1 221 . 1 1 24 24 LYS HG3 H 1 1.542 0.020 . 1 . . . . . 24 LYS HG3 . 27251 1 222 . 1 1 24 24 LYS HD2 H 1 1.761 0.020 . 1 . . . . . 24 LYS HD2 . 27251 1 223 . 1 1 24 24 LYS HD3 H 1 1.761 0.020 . 1 . . . . . 24 LYS HD3 . 27251 1 224 . 1 1 24 24 LYS HE2 H 1 2.979 0.020 . 1 . . . . . 24 LYS HE2 . 27251 1 225 . 1 1 24 24 LYS HE3 H 1 2.979 0.020 . 1 . . . . . 24 LYS HE3 . 27251 1 226 . 1 1 24 24 LYS CA C 13 54.606 0.3 . 1 . . . . . 24 LYS CA . 27251 1 227 . 1 1 24 24 LYS CB C 13 31.555 0.3 . 1 . . . . . 24 LYS CB . 27251 1 228 . 1 1 24 24 LYS CG C 13 23.797 0.3 . 1 . . . . . 24 LYS CG . 27251 1 229 . 1 1 24 24 LYS CD C 13 28.098 0.3 . 1 . . . . . 24 LYS CD . 27251 1 230 . 1 1 24 24 LYS CE C 13 40.131 0.3 . 1 . . . . . 24 LYS CE . 27251 1 231 . 1 1 24 24 LYS N N 15 120.279 0.3 . 1 . . . . . 24 LYS N . 27251 1 232 . 1 1 25 25 TRP H H 1 8.502 0.020 . 1 . . . . . 25 TRP H . 27251 1 233 . 1 1 25 25 TRP HA H 1 4.841 0.020 . 1 . . . . . 25 TRP HA . 27251 1 234 . 1 1 25 25 TRP HB2 H 1 3.020 0.020 . 2 . . . . . 25 TRP HB2 . 27251 1 235 . 1 1 25 25 TRP HB3 H 1 2.580 0.020 . 2 . . . . . 25 TRP HB3 . 27251 1 236 . 1 1 25 25 TRP HD1 H 1 7.538 0.020 . 1 . . . . . 25 TRP HD1 . 27251 1 237 . 1 1 25 25 TRP HE1 H 1 10.211 0.020 . 1 . . . . . 25 TRP HE1 . 27251 1 238 . 1 1 25 25 TRP HE3 H 1 7.128 0.020 . 1 . . . . . 25 TRP HE3 . 27251 1 239 . 1 1 25 25 TRP HZ2 H 1 7.339 0.020 . 1 . . . . . 25 TRP HZ2 . 27251 1 240 . 1 1 25 25 TRP HZ3 H 1 6.725 0.020 . 1 . . . . . 25 TRP HZ3 . 27251 1 241 . 1 1 25 25 TRP HH2 H 1 6.655 0.020 . 1 . . . . . 25 TRP HH2 . 27251 1 242 . 1 1 25 25 TRP CA C 13 53.855 0.3 . 1 . . . . . 25 TRP CA . 27251 1 243 . 1 1 25 25 TRP CB C 13 28.264 0.3 . 1 . . . . . 25 TRP CB . 27251 1 244 . 1 1 25 25 TRP CD1 C 13 126.413 0.3 . 1 . . . . . 25 TRP CD1 . 27251 1 245 . 1 1 25 25 TRP CE3 C 13 117.057 0.3 . 1 . . . . . 25 TRP CE3 . 27251 1 246 . 1 1 25 25 TRP CZ2 C 13 111.943 0.3 . 1 . . . . . 25 TRP CZ2 . 27251 1 247 . 1 1 25 25 TRP CZ3 C 13 115.268 0.3 . 1 . . . . . 25 TRP CZ3 . 27251 1 248 . 1 1 25 25 TRP CH2 C 13 120.426 0.3 . 1 . . . . . 25 TRP CH2 . 27251 1 249 . 1 1 25 25 TRP N N 15 120.875 0.3 . 1 . . . . . 25 TRP N . 27251 1 250 . 1 1 25 25 TRP NE1 N 15 129.613 0.3 . 1 . . . . . 25 TRP NE1 . 27251 1 251 . 1 1 26 26 ARG H H 1 10.009 0.020 . 1 . . . . . 26 ARG H . 27251 1 252 . 1 1 26 26 ARG HA H 1 4.425 0.020 . 1 . . . . . 26 ARG HA . 27251 1 253 . 1 1 26 26 ARG HB2 H 1 1.922 0.020 . 2 . . . . . 26 ARG HB2 . 27251 1 254 . 1 1 26 26 ARG HB3 H 1 1.639 0.020 . 2 . . . . . 26 ARG HB3 . 27251 1 255 . 1 1 26 26 ARG HG2 H 1 2.238 0.020 . 2 . . . . . 26 ARG HG2 . 27251 1 256 . 1 1 26 26 ARG HG3 H 1 2.025 0.020 . 2 . . . . . 26 ARG HG3 . 27251 1 257 . 1 1 26 26 ARG HD2 H 1 3.557 0.020 . 2 . . . . . 26 ARG HD2 . 27251 1 258 . 1 1 26 26 ARG HD3 H 1 3.015 0.020 . 2 . . . . . 26 ARG HD3 . 27251 1 259 . 1 1 26 26 ARG HE H 1 7.161 0.020 . 1 . . . . . 26 ARG HE . 27251 1 260 . 1 1 26 26 ARG CA C 13 50.103 0.3 . 1 . . . . . 26 ARG CA . 27251 1 261 . 1 1 26 26 ARG CB C 13 30.032 0.3 . 1 . . . . . 26 ARG CB . 27251 1 262 . 1 1 26 26 ARG CG C 13 22.678 0.3 . 1 . . . . . 26 ARG CG . 27251 1 263 . 1 1 26 26 ARG CD C 13 42.061 0.3 . 1 . . . . . 26 ARG CD . 27251 1 264 . 1 1 26 26 ARG N N 15 121.954 0.3 . 1 . . . . . 26 ARG N . 27251 1 265 . 1 1 26 26 ARG NE N 15 119.310 0.3 . 1 . . . . . 26 ARG NE . 27251 1 266 . 1 1 27 27 ARG H H 1 8.057 0.020 . 1 . . . . . 27 ARG H . 27251 1 267 . 1 1 27 27 ARG HA H 1 3.046 0.020 . 1 . . . . . 27 ARG HA . 27251 1 268 . 1 1 27 27 ARG HB2 H 1 0.840 0.020 . 2 . . . . . 27 ARG HB2 . 27251 1 269 . 1 1 27 27 ARG HB3 H 1 0.332 0.020 . 2 . . . . . 27 ARG HB3 . 27251 1 270 . 1 1 27 27 ARG HG2 H 1 1.510 0.020 . 1 . . . . . 27 ARG HG2 . 27251 1 271 . 1 1 27 27 ARG HG3 H 1 1.510 0.020 . 1 . . . . . 27 ARG HG3 . 27251 1 272 . 1 1 27 27 ARG HD2 H 1 2.982 0.020 . 1 . . . . . 27 ARG HD2 . 27251 1 273 . 1 1 27 27 ARG HD3 H 1 2.982 0.020 . 1 . . . . . 27 ARG HD3 . 27251 1 274 . 1 1 27 27 ARG HE H 1 7.086 0.020 . 1 . . . . . 27 ARG HE . 27251 1 275 . 1 1 27 27 ARG CA C 13 53.578 0.3 . 1 . . . . . 27 ARG CA . 27251 1 276 . 1 1 27 27 ARG CB C 13 28.315 0.3 . 1 . . . . . 27 ARG CB . 27251 1 277 . 1 1 27 27 ARG CG C 13 23.645 0.3 . 1 . . . . . 27 ARG CG . 27251 1 278 . 1 1 27 27 ARG CD C 13 40.693 0.3 . 1 . . . . . 27 ARG CD . 27251 1 279 . 1 1 27 27 ARG N N 15 127.617 0.3 . 1 . . . . . 27 ARG N . 27251 1 280 . 1 1 27 27 ARG NE N 15 132.307 0.3 . 1 . . . . . 27 ARG NE . 27251 1 281 . 1 1 28 28 ILE H H 1 8.378 0.020 . 1 . . . . . 28 ILE H . 27251 1 282 . 1 1 28 28 ILE HA H 1 4.182 0.020 . 1 . . . . . 28 ILE HA . 27251 1 283 . 1 1 28 28 ILE HB H 1 1.465 0.020 . 1 . . . . . 28 ILE HB . 27251 1 284 . 1 1 28 28 ILE HG12 H 1 0.936 0.020 . 2 . . . . . 28 ILE HG12 . 27251 1 285 . 1 1 28 28 ILE HG13 H 1 0.484 0.020 . 2 . . . . . 28 ILE HG13 . 27251 1 286 . 1 1 28 28 ILE HG21 H 1 0.546 0.020 . 1 . . . . . 28 ILE HG2 . 27251 1 287 . 1 1 28 28 ILE HG22 H 1 0.546 0.020 . 1 . . . . . 28 ILE HG2 . 27251 1 288 . 1 1 28 28 ILE HG23 H 1 0.546 0.020 . 1 . . . . . 28 ILE HG2 . 27251 1 289 . 1 1 28 28 ILE HD11 H 1 0.313 0.020 . 1 . . . . . 28 ILE HD1 . 27251 1 290 . 1 1 28 28 ILE HD12 H 1 0.313 0.020 . 1 . . . . . 28 ILE HD1 . 27251 1 291 . 1 1 28 28 ILE HD13 H 1 0.313 0.020 . 1 . . . . . 28 ILE HD1 . 27251 1 292 . 1 1 28 28 ILE CA C 13 55.062 0.3 . 1 . . . . . 28 ILE CA . 27251 1 293 . 1 1 28 28 ILE CB C 13 38.199 0.3 . 1 . . . . . 28 ILE CB . 27251 1 294 . 1 1 28 28 ILE CG1 C 13 22.820 0.3 . 1 . . . . . 28 ILE CG1 . 27251 1 295 . 1 1 28 28 ILE CG2 C 13 15.015 0.3 . 1 . . . . . 28 ILE CG2 . 27251 1 296 . 1 1 28 28 ILE CD1 C 13 11.258 0.3 . 1 . . . . . 28 ILE CD1 . 27251 1 297 . 1 1 28 28 ILE N N 15 123.272 0.3 . 1 . . . . . 28 ILE N . 27251 1 298 . 1 1 30 30 ALA H H 1 8.574 0.020 . 1 . . . . . 30 ALA H . 27251 1 299 . 1 1 30 30 ALA HA H 1 3.750 0.020 . 1 . . . . . 30 ALA HA . 27251 1 300 . 1 1 30 30 ALA HB1 H 1 1.221 0.020 . 1 . . . . . 30 ALA HB . 27251 1 301 . 1 1 30 30 ALA HB2 H 1 1.221 0.020 . 1 . . . . . 30 ALA HB . 27251 1 302 . 1 1 30 30 ALA HB3 H 1 1.221 0.020 . 1 . . . . . 30 ALA HB . 27251 1 303 . 1 1 30 30 ALA CA C 13 52.229 0.3 . 1 . . . . . 30 ALA CA . 27251 1 304 . 1 1 30 30 ALA CB C 13 15.034 0.3 . 1 . . . . . 30 ALA CB . 27251 1 305 . 1 1 30 30 ALA N N 15 126.330 0.3 . 1 . . . . . 30 ALA N . 27251 1 306 . 1 1 31 31 SER H H 1 8.184 0.020 . 1 . . . . . 31 SER H . 27251 1 307 . 1 1 31 31 SER HA H 1 4.064 0.020 . 1 . . . . . 31 SER HA . 27251 1 308 . 1 1 31 31 SER HB2 H 1 3.901 0.020 . 2 . . . . . 31 SER HB2 . 27251 1 309 . 1 1 31 31 SER HB3 H 1 3.794 0.020 . 2 . . . . . 31 SER HB3 . 27251 1 310 . 1 1 31 31 SER CA C 13 57.417 0.3 . 1 . . . . . 31 SER CA . 27251 1 311 . 1 1 31 31 SER CB C 13 59.734 0.3 . 1 . . . . . 31 SER CB . 27251 1 312 . 1 1 31 31 SER N N 15 110.374 0.3 . 1 . . . . . 31 SER N . 27251 1 313 . 1 1 32 32 VAL H H 1 7.377 0.020 . 1 . . . . . 32 VAL H . 27251 1 314 . 1 1 32 32 VAL HA H 1 4.183 0.020 . 1 . . . . . 32 VAL HA . 27251 1 315 . 1 1 32 32 VAL HB H 1 2.102 0.020 . 1 . . . . . 32 VAL HB . 27251 1 316 . 1 1 32 32 VAL HG11 H 1 0.923 0.020 . 2 . . . . . 32 VAL HG1 . 27251 1 317 . 1 1 32 32 VAL HG12 H 1 0.923 0.020 . 2 . . . . . 32 VAL HG1 . 27251 1 318 . 1 1 32 32 VAL HG13 H 1 0.923 0.020 . 2 . . . . . 32 VAL HG1 . 27251 1 319 . 1 1 32 32 VAL HG21 H 1 0.842 0.020 . 2 . . . . . 32 VAL HG2 . 27251 1 320 . 1 1 32 32 VAL HG22 H 1 0.842 0.020 . 2 . . . . . 32 VAL HG2 . 27251 1 321 . 1 1 32 32 VAL HG23 H 1 0.842 0.020 . 2 . . . . . 32 VAL HG2 . 27251 1 322 . 1 1 32 32 VAL CA C 13 59.961 0.3 . 1 . . . . . 32 VAL CA . 27251 1 323 . 1 1 32 32 VAL CB C 13 29.931 0.3 . 1 . . . . . 32 VAL CB . 27251 1 324 . 1 1 32 32 VAL CG1 C 13 18.927 0.3 . 1 . . . . . 32 VAL CG1 . 27251 1 325 . 1 1 32 32 VAL CG2 C 13 17.926 0.3 . 1 . . . . . 32 VAL CG2 . 27251 1 326 . 1 1 32 32 VAL N N 15 118.696 0.3 . 1 . . . . . 32 VAL N . 27251 1 327 . 1 1 33 33 VAL H H 1 7.109 0.020 . 1 . . . . . 33 VAL H . 27251 1 328 . 1 1 33 33 VAL HA H 1 3.456 0.020 . 1 . . . . . 33 VAL HA . 27251 1 329 . 1 1 33 33 VAL HB H 1 1.740 0.020 . 1 . . . . . 33 VAL HB . 27251 1 330 . 1 1 33 33 VAL HG11 H 1 0.839 0.020 . 2 . . . . . 33 VAL HG1 . 27251 1 331 . 1 1 33 33 VAL HG12 H 1 0.839 0.020 . 2 . . . . . 33 VAL HG1 . 27251 1 332 . 1 1 33 33 VAL HG13 H 1 0.839 0.020 . 2 . . . . . 33 VAL HG1 . 27251 1 333 . 1 1 33 33 VAL HG21 H 1 0.851 0.020 . 2 . . . . . 33 VAL HG2 . 27251 1 334 . 1 1 33 33 VAL HG22 H 1 0.851 0.020 . 2 . . . . . 33 VAL HG2 . 27251 1 335 . 1 1 33 33 VAL HG23 H 1 0.851 0.020 . 2 . . . . . 33 VAL HG2 . 27251 1 336 . 1 1 33 33 VAL CA C 13 62.942 0.3 . 1 . . . . . 33 VAL CA . 27251 1 337 . 1 1 33 33 VAL CB C 13 29.211 0.3 . 1 . . . . . 33 VAL CB . 27251 1 338 . 1 1 33 33 VAL CG1 C 13 20.442 0.3 . 1 . . . . . 33 VAL CG1 . 27251 1 339 . 1 1 33 33 VAL CG2 C 13 17.230 0.3 . 1 . . . . . 33 VAL CG2 . 27251 1 340 . 1 1 33 33 VAL N N 15 121.802 0.3 . 1 . . . . . 33 VAL N . 27251 1 341 . 1 1 34 34 GLY H H 1 8.231 0.020 . 1 . . . . . 34 GLY H . 27251 1 342 . 1 1 34 34 GLY HA2 H 1 3.889 0.020 . 2 . . . . . 34 GLY HA2 . 27251 1 343 . 1 1 34 34 GLY HA3 H 1 3.740 0.020 . 2 . . . . . 34 GLY HA3 . 27251 1 344 . 1 1 34 34 GLY CA C 13 43.375 0.3 . 1 . . . . . 34 GLY CA . 27251 1 345 . 1 1 34 34 GLY N N 15 107.641 0.3 . 1 . . . . . 34 GLY N . 27251 1 346 . 1 1 35 35 SER H H 1 7.716 0.020 . 1 . . . . . 35 SER H . 27251 1 347 . 1 1 35 35 SER HA H 1 4.441 0.020 . 1 . . . . . 35 SER HA . 27251 1 348 . 1 1 35 35 SER HB2 H 1 3.923 0.020 . 2 . . . . . 35 SER HB2 . 27251 1 349 . 1 1 35 35 SER HB3 H 1 3.878 0.020 . 2 . . . . . 35 SER HB3 . 27251 1 350 . 1 1 35 35 SER CA C 13 55.929 0.3 . 1 . . . . . 35 SER CA . 27251 1 351 . 1 1 35 35 SER CB C 13 61.293 0.3 . 1 . . . . . 35 SER CB . 27251 1 352 . 1 1 35 35 SER N N 15 113.984 0.3 . 1 . . . . . 35 SER N . 27251 1 353 . 1 1 36 36 ILE H H 1 7.526 0.020 . 1 . . . . . 36 ILE H . 27251 1 354 . 1 1 36 36 ILE HA H 1 4.029 0.020 . 1 . . . . . 36 ILE HA . 27251 1 355 . 1 1 36 36 ILE HB H 1 1.734 0.020 . 1 . . . . . 36 ILE HB . 27251 1 356 . 1 1 36 36 ILE HG12 H 1 1.410 0.020 . 2 . . . . . 36 ILE HG12 . 27251 1 357 . 1 1 36 36 ILE HG13 H 1 0.918 0.020 . 2 . . . . . 36 ILE HG13 . 27251 1 358 . 1 1 36 36 ILE HG21 H 1 0.610 0.020 . 1 . . . . . 36 ILE HG2 . 27251 1 359 . 1 1 36 36 ILE HG22 H 1 0.610 0.020 . 1 . . . . . 36 ILE HG2 . 27251 1 360 . 1 1 36 36 ILE HG23 H 1 0.610 0.020 . 1 . . . . . 36 ILE HG2 . 27251 1 361 . 1 1 36 36 ILE HD11 H 1 0.375 0.020 . 1 . . . . . 36 ILE HD1 . 27251 1 362 . 1 1 36 36 ILE HD12 H 1 0.375 0.020 . 1 . . . . . 36 ILE HD1 . 27251 1 363 . 1 1 36 36 ILE HD13 H 1 0.375 0.020 . 1 . . . . . 36 ILE HD1 . 27251 1 364 . 1 1 36 36 ILE CA C 13 58.412 0.3 . 1 . . . . . 36 ILE CA . 27251 1 365 . 1 1 36 36 ILE CB C 13 35.360 0.3 . 1 . . . . . 36 ILE CB . 27251 1 366 . 1 1 36 36 ILE CG1 C 13 24.141 0.3 . 1 . . . . . 36 ILE CG1 . 27251 1 367 . 1 1 36 36 ILE CG2 C 13 15.532 0.3 . 1 . . . . . 36 ILE CG2 . 27251 1 368 . 1 1 36 36 ILE CD1 C 13 10.952 0.3 . 1 . . . . . 36 ILE CD1 . 27251 1 369 . 1 1 36 36 ILE N N 15 124.646 0.3 . 1 . . . . . 36 ILE N . 27251 1 370 . 1 1 37 37 ASP H H 1 8.237 0.020 . 1 . . . . . 37 ASP H . 27251 1 371 . 1 1 37 37 ASP HA H 1 4.769 0.020 . 1 . . . . . 37 ASP HA . 27251 1 372 . 1 1 37 37 ASP HB2 H 1 2.906 0.020 . 2 . . . . . 37 ASP HB2 . 27251 1 373 . 1 1 37 37 ASP HB3 H 1 2.644 0.020 . 2 . . . . . 37 ASP HB3 . 27251 1 374 . 1 1 37 37 ASP CA C 13 50.437 0.3 . 1 . . . . . 37 ASP CA . 27251 1 375 . 1 1 37 37 ASP CB C 13 39.635 0.3 . 1 . . . . . 37 ASP CB . 27251 1 376 . 1 1 37 37 ASP N N 15 125.571 0.3 . 1 . . . . . 37 ASP N . 27251 1 377 . 1 1 38 38 GLU H H 1 8.771 0.020 . 1 . . . . . 38 GLU H . 27251 1 378 . 1 1 38 38 GLU HA H 1 4.031 0.020 . 1 . . . . . 38 GLU HA . 27251 1 379 . 1 1 38 38 GLU HB2 H 1 1.993 0.020 . 1 . . . . . 38 GLU HB2 . 27251 1 380 . 1 1 38 38 GLU HB3 H 1 1.993 0.020 . 1 . . . . . 38 GLU HB3 . 27251 1 381 . 1 1 38 38 GLU HG2 H 1 2.282 0.020 . 1 . . . . . 38 GLU HG2 . 27251 1 382 . 1 1 38 38 GLU HG3 H 1 2.282 0.020 . 1 . . . . . 38 GLU HG3 . 27251 1 383 . 1 1 38 38 GLU CA C 13 56.764 0.3 . 1 . . . . . 38 GLU CA . 27251 1 384 . 1 1 38 38 GLU CB C 13 26.758 0.3 . 1 . . . . . 38 GLU CB . 27251 1 385 . 1 1 38 38 GLU CG C 13 33.494 0.3 . 1 . . . . . 38 GLU CG . 27251 1 386 . 1 1 38 38 GLU N N 15 121.159 0.3 . 1 . . . . . 38 GLU N . 27251 1 387 . 1 1 39 39 SER H H 1 8.314 0.020 . 1 . . . . . 39 SER H . 27251 1 388 . 1 1 39 39 SER HA H 1 4.405 0.020 . 1 . . . . . 39 SER HA . 27251 1 389 . 1 1 39 39 SER HB2 H 1 3.904 0.020 . 2 . . . . . 39 SER HB2 . 27251 1 390 . 1 1 39 39 SER HB3 H 1 3.782 0.020 . 2 . . . . . 39 SER HB3 . 27251 1 391 . 1 1 39 39 SER CA C 13 56.335 0.3 . 1 . . . . . 39 SER CA . 27251 1 392 . 1 1 39 39 SER CB C 13 61.393 0.3 . 1 . . . . . 39 SER CB . 27251 1 393 . 1 1 39 39 SER N N 15 113.506 0.3 . 1 . . . . . 39 SER N . 27251 1 394 . 1 1 40 40 SER H H 1 7.717 0.020 . 1 . . . . . 40 SER H . 27251 1 395 . 1 1 40 40 SER HA H 1 4.341 0.020 . 1 . . . . . 40 SER HA . 27251 1 396 . 1 1 40 40 SER HB2 H 1 3.876 0.020 . 1 . . . . . 40 SER HB2 . 27251 1 397 . 1 1 40 40 SER HB3 H 1 3.876 0.020 . 1 . . . . . 40 SER HB3 . 27251 1 398 . 1 1 40 40 SER CA C 13 55.914 0.3 . 1 . . . . . 40 SER CA . 27251 1 399 . 1 1 40 40 SER CB C 13 61.090 0.3 . 1 . . . . . 40 SER CB . 27251 1 400 . 1 1 40 40 SER N N 15 118.931 0.3 . 1 . . . . . 40 SER N . 27251 1 401 . 1 1 41 41 ARG H H 1 8.673 0.020 . 1 . . . . . 41 ARG H . 27251 1 402 . 1 1 41 41 ARG HA H 1 4.796 0.020 . 1 . . . . . 41 ARG HA . 27251 1 403 . 1 1 41 41 ARG HB2 H 1 1.608 0.020 . 1 . . . . . 41 ARG HB2 . 27251 1 404 . 1 1 41 41 ARG HB3 H 1 1.608 0.020 . 1 . . . . . 41 ARG HB3 . 27251 1 405 . 1 1 41 41 ARG HG2 H 1 1.538 0.020 . 2 . . . . . 41 ARG HG2 . 27251 1 406 . 1 1 41 41 ARG HG3 H 1 1.330 0.020 . 2 . . . . . 41 ARG HG3 . 27251 1 407 . 1 1 41 41 ARG HD2 H 1 2.963 0.020 . 1 . . . . . 41 ARG HD2 . 27251 1 408 . 1 1 41 41 ARG HD3 H 1 2.963 0.020 . 1 . . . . . 41 ARG HD3 . 27251 1 409 . 1 1 41 41 ARG CA C 13 52.762 0.3 . 1 . . . . . 41 ARG CA . 27251 1 410 . 1 1 41 41 ARG CB C 13 28.011 0.3 . 1 . . . . . 41 ARG CB . 27251 1 411 . 1 1 41 41 ARG CG C 13 24.413 0.3 . 1 . . . . . 41 ARG CG . 27251 1 412 . 1 1 41 41 ARG CD C 13 40.855 0.3 . 1 . . . . . 41 ARG CD . 27251 1 413 . 1 1 41 41 ARG N N 15 126.674 0.3 . 1 . . . . . 41 ARG N . 27251 1 414 . 1 1 42 42 TRP H H 1 9.004 0.020 . 1 . . . . . 42 TRP H . 27251 1 415 . 1 1 42 42 TRP HA H 1 4.325 0.020 . 1 . . . . . 42 TRP HA . 27251 1 416 . 1 1 42 42 TRP HB2 H 1 2.977 0.020 . 2 . . . . . 42 TRP HB2 . 27251 1 417 . 1 1 42 42 TRP HB3 H 1 2.604 0.020 . 2 . . . . . 42 TRP HB3 . 27251 1 418 . 1 1 42 42 TRP HD1 H 1 7.142 0.020 . 1 . . . . . 42 TRP HD1 . 27251 1 419 . 1 1 42 42 TRP HE1 H 1 9.998 0.020 . 1 . . . . . 42 TRP HE1 . 27251 1 420 . 1 1 42 42 TRP HE3 H 1 7.011 0.020 . 1 . . . . . 42 TRP HE3 . 27251 1 421 . 1 1 42 42 TRP HZ2 H 1 6.656 0.020 . 1 . . . . . 42 TRP HZ2 . 27251 1 422 . 1 1 42 42 TRP HZ3 H 1 6.521 0.020 . 1 . . . . . 42 TRP HZ3 . 27251 1 423 . 1 1 42 42 TRP HH2 H 1 6.648 0.020 . 1 . . . . . 42 TRP HH2 . 27251 1 424 . 1 1 42 42 TRP CA C 13 56.932 0.3 . 1 . . . . . 42 TRP CA . 27251 1 425 . 1 1 42 42 TRP CB C 13 30.290 0.3 . 1 . . . . . 42 TRP CB . 27251 1 426 . 1 1 42 42 TRP CD1 C 13 123.729 0.3 . 1 . . . . . 42 TRP CD1 . 27251 1 427 . 1 1 42 42 TRP CE3 C 13 119.213 0.3 . 1 . . . . . 42 TRP CE3 . 27251 1 428 . 1 1 42 42 TRP CZ2 C 13 109.796 0.3 . 1 . . . . . 42 TRP CZ2 . 27251 1 429 . 1 1 42 42 TRP CZ3 C 13 117.725 0.3 . 1 . . . . . 42 TRP CZ3 . 27251 1 430 . 1 1 42 42 TRP CH2 C 13 119.959 0.3 . 1 . . . . . 42 TRP CH2 . 27251 1 431 . 1 1 42 42 TRP N N 15 130.921 0.3 . 1 . . . . . 42 TRP N . 27251 1 432 . 1 1 42 42 TRP NE1 N 15 127.803 0.3 . 1 . . . . . 42 TRP NE1 . 27251 1 433 . 1 1 43 43 ILE H H 1 7.087 0.020 . 1 . . . . . 43 ILE H . 27251 1 434 . 1 1 43 43 ILE HA H 1 5.723 0.020 . 1 . . . . . 43 ILE HA . 27251 1 435 . 1 1 43 43 ILE HB H 1 1.800 0.020 . 1 . . . . . 43 ILE HB . 27251 1 436 . 1 1 43 43 ILE HG12 H 1 0.663 0.020 . 1 . . . . . 43 ILE HG12 . 27251 1 437 . 1 1 43 43 ILE HG13 H 1 0.663 0.020 . 1 . . . . . 43 ILE HG13 . 27251 1 438 . 1 1 43 43 ILE HG21 H 1 0.722 0.020 . 1 . . . . . 43 ILE HG2 . 27251 1 439 . 1 1 43 43 ILE HG22 H 1 0.722 0.020 . 1 . . . . . 43 ILE HG2 . 27251 1 440 . 1 1 43 43 ILE HG23 H 1 0.722 0.020 . 1 . . . . . 43 ILE HG2 . 27251 1 441 . 1 1 43 43 ILE HD11 H 1 0.651 0.020 . 1 . . . . . 43 ILE HD1 . 27251 1 442 . 1 1 43 43 ILE HD12 H 1 0.651 0.020 . 1 . . . . . 43 ILE HD1 . 27251 1 443 . 1 1 43 43 ILE HD13 H 1 0.651 0.020 . 1 . . . . . 43 ILE HD1 . 27251 1 444 . 1 1 43 43 ILE CA C 13 55.428 0.3 . 1 . . . . . 43 ILE CA . 27251 1 445 . 1 1 43 43 ILE CB C 13 40.039 0.3 . 1 . . . . . 43 ILE CB . 27251 1 446 . 1 1 43 43 ILE CG1 C 13 22.368 0.3 . 1 . . . . . 43 ILE CG1 . 27251 1 447 . 1 1 43 43 ILE CG2 C 13 15.400 0.3 . 1 . . . . . 43 ILE CG2 . 27251 1 448 . 1 1 43 43 ILE CD1 C 13 10.913 0.3 . 1 . . . . . 43 ILE CD1 . 27251 1 449 . 1 1 43 43 ILE N N 15 119.494 0.3 . 1 . . . . . 43 ILE N . 27251 1 450 . 1 1 44 44 CYS H H 1 8.469 0.020 . 1 . . . . . 44 CYS H . 27251 1 451 . 1 1 44 44 CYS HA H 1 3.516 0.020 . 1 . . . . . 44 CYS HA . 27251 1 452 . 1 1 44 44 CYS HB2 H 1 2.788 0.020 . 2 . . . . . 44 CYS HB2 . 27251 1 453 . 1 1 44 44 CYS HB3 H 1 2.656 0.020 . 2 . . . . . 44 CYS HB3 . 27251 1 454 . 1 1 44 44 CYS CA C 13 64.165 0.3 . 1 . . . . . 44 CYS CA . 27251 1 455 . 1 1 44 44 CYS CB C 13 26.859 0.3 . 1 . . . . . 44 CYS CB . 27251 1 456 . 1 1 44 44 CYS N N 15 121.181 0.3 . 1 . . . . . 44 CYS N . 27251 1 457 . 1 1 45 45 MET H H 1 7.609 0.020 . 1 . . . . . 45 MET H . 27251 1 458 . 1 1 45 45 MET HA H 1 4.242 0.020 . 1 . . . . . 45 MET HA . 27251 1 459 . 1 1 45 45 MET HB2 H 1 1.868 0.020 . 1 . . . . . 45 MET HB2 . 27251 1 460 . 1 1 45 45 MET HB3 H 1 1.868 0.020 . 1 . . . . . 45 MET HB3 . 27251 1 461 . 1 1 45 45 MET HG2 H 1 2.444 0.020 . 1 . . . . . 45 MET HG2 . 27251 1 462 . 1 1 45 45 MET HG3 H 1 2.444 0.020 . 1 . . . . . 45 MET HG3 . 27251 1 463 . 1 1 45 45 MET CA C 13 55.191 0.3 . 1 . . . . . 45 MET CA . 27251 1 464 . 1 1 45 45 MET CB C 13 29.584 0.3 . 1 . . . . . 45 MET CB . 27251 1 465 . 1 1 45 45 MET CG C 13 28.866 0.3 . 1 . . . . . 45 MET CG . 27251 1 466 . 1 1 45 45 MET N N 15 113.258 0.3 . 1 . . . . . 45 MET N . 27251 1 467 . 1 1 46 46 ASN H H 1 8.177 0.020 . 1 . . . . . 46 ASN H . 27251 1 468 . 1 1 46 46 ASN HA H 1 4.299 0.020 . 1 . . . . . 46 ASN HA . 27251 1 469 . 1 1 46 46 ASN HB2 H 1 2.587 0.020 . 2 . . . . . 46 ASN HB2 . 27251 1 470 . 1 1 46 46 ASN HB3 H 1 1.532 0.020 . 2 . . . . . 46 ASN HB3 . 27251 1 471 . 1 1 46 46 ASN HD21 H 1 6.819 0.020 . 1 . . . . . 46 ASN HD21 . 27251 1 472 . 1 1 46 46 ASN HD22 H 1 6.641 0.020 . 1 . . . . . 46 ASN HD22 . 27251 1 473 . 1 1 46 46 ASN CA C 13 51.104 0.3 . 1 . . . . . 46 ASN CA . 27251 1 474 . 1 1 46 46 ASN CB C 13 35.691 0.3 . 1 . . . . . 46 ASN CB . 27251 1 475 . 1 1 46 46 ASN N N 15 116.456 0.3 . 1 . . . . . 46 ASN N . 27251 1 476 . 1 1 46 46 ASN ND2 N 15 106.934 0.3 . 1 . . . . . 46 ASN ND2 . 27251 1 477 . 1 1 47 47 ASN H H 1 8.033 0.020 . 1 . . . . . 47 ASN H . 27251 1 478 . 1 1 47 47 ASN HA H 1 4.510 0.020 . 1 . . . . . 47 ASN HA . 27251 1 479 . 1 1 47 47 ASN HB2 H 1 3.275 0.020 . 2 . . . . . 47 ASN HB2 . 27251 1 480 . 1 1 47 47 ASN HB3 H 1 2.940 0.020 . 2 . . . . . 47 ASN HB3 . 27251 1 481 . 1 1 47 47 ASN HD21 H 1 8.372 0.020 . 1 . . . . . 47 ASN HD21 . 27251 1 482 . 1 1 47 47 ASN HD22 H 1 7.599 0.020 . 1 . . . . . 47 ASN HD22 . 27251 1 483 . 1 1 47 47 ASN CA C 13 51.028 0.3 . 1 . . . . . 47 ASN CA . 27251 1 484 . 1 1 47 47 ASN CB C 13 36.112 0.3 . 1 . . . . . 47 ASN CB . 27251 1 485 . 1 1 47 47 ASN N N 15 121.639 0.3 . 1 . . . . . 47 ASN N . 27251 1 486 . 1 1 47 47 ASN ND2 N 15 111.940 0.3 . 1 . . . . . 47 ASN ND2 . 27251 1 487 . 1 1 48 48 SER H H 1 8.712 0.020 . 1 . . . . . 48 SER H . 27251 1 488 . 1 1 48 48 SER HA H 1 4.201 0.020 . 1 . . . . . 48 SER HA . 27251 1 489 . 1 1 48 48 SER HB2 H 1 3.974 0.020 . 2 . . . . . 48 SER HB2 . 27251 1 490 . 1 1 48 48 SER HB3 H 1 3.908 0.020 . 2 . . . . . 48 SER HB3 . 27251 1 491 . 1 1 48 48 SER CA C 13 57.218 0.3 . 1 . . . . . 48 SER CA . 27251 1 492 . 1 1 48 48 SER CB C 13 60.457 0.3 . 1 . . . . . 48 SER CB . 27251 1 493 . 1 1 48 48 SER N N 15 121.996 0.3 . 1 . . . . . 48 SER N . 27251 1 494 . 1 1 49 49 ASP H H 1 7.639 0.020 . 1 . . . . . 49 ASP H . 27251 1 495 . 1 1 49 49 ASP HA H 1 4.594 0.020 . 1 . . . . . 49 ASP HA . 27251 1 496 . 1 1 49 49 ASP HB2 H 1 3.114 0.020 . 2 . . . . . 49 ASP HB2 . 27251 1 497 . 1 1 49 49 ASP HB3 H 1 2.585 0.020 . 2 . . . . . 49 ASP HB3 . 27251 1 498 . 1 1 49 49 ASP CA C 13 49.879 0.3 . 1 . . . . . 49 ASP CA . 27251 1 499 . 1 1 49 49 ASP CB C 13 37.663 0.3 . 1 . . . . . 49 ASP CB . 27251 1 500 . 1 1 49 49 ASP N N 15 120.976 0.3 . 1 . . . . . 49 ASP N . 27251 1 501 . 1 1 50 50 LYS H H 1 8.403 0.020 . 1 . . . . . 50 LYS H . 27251 1 502 . 1 1 50 50 LYS HA H 1 3.943 0.020 . 1 . . . . . 50 LYS HA . 27251 1 503 . 1 1 50 50 LYS HB2 H 1 1.881 0.020 . 2 . . . . . 50 LYS HB2 . 27251 1 504 . 1 1 50 50 LYS HB3 H 1 1.724 0.020 . 2 . . . . . 50 LYS HB3 . 27251 1 505 . 1 1 50 50 LYS HG2 H 1 1.489 0.020 . 2 . . . . . 50 LYS HG2 . 27251 1 506 . 1 1 50 50 LYS HG3 H 1 1.453 0.020 . 2 . . . . . 50 LYS HG3 . 27251 1 507 . 1 1 50 50 LYS HD2 H 1 1.504 0.020 . 1 . . . . . 50 LYS HD2 . 27251 1 508 . 1 1 50 50 LYS HD3 H 1 1.504 0.020 . 1 . . . . . 50 LYS HD3 . 27251 1 509 . 1 1 50 50 LYS HE2 H 1 2.956 0.020 . 1 . . . . . 50 LYS HE2 . 27251 1 510 . 1 1 50 50 LYS HE3 H 1 2.956 0.020 . 1 . . . . . 50 LYS HE3 . 27251 1 511 . 1 1 50 50 LYS CA C 13 54.353 0.3 . 1 . . . . . 50 LYS CA . 27251 1 512 . 1 1 50 50 LYS CB C 13 28.076 0.3 . 1 . . . . . 50 LYS CB . 27251 1 513 . 1 1 50 50 LYS CG C 13 21.570 0.3 . 1 . . . . . 50 LYS CG . 27251 1 514 . 1 1 50 50 LYS CD C 13 25.536 0.3 . 1 . . . . . 50 LYS CD . 27251 1 515 . 1 1 50 50 LYS CE C 13 39.684 0.3 . 1 . . . . . 50 LYS CE . 27251 1 516 . 1 1 50 50 LYS N N 15 123.882 0.3 . 1 . . . . . 50 LYS N . 27251 1 517 . 1 1 51 51 ARG H H 1 7.975 0.020 . 1 . . . . . 51 ARG H . 27251 1 518 . 1 1 51 51 ARG HA H 1 3.818 0.020 . 1 . . . . . 51 ARG HA . 27251 1 519 . 1 1 51 51 ARG HB2 H 1 1.483 0.020 . 2 . . . . . 51 ARG HB2 . 27251 1 520 . 1 1 51 51 ARG HB3 H 1 1.000 0.020 . 2 . . . . . 51 ARG HB3 . 27251 1 521 . 1 1 51 51 ARG HG2 H 1 1.349 0.020 . 1 . . . . . 51 ARG HG2 . 27251 1 522 . 1 1 51 51 ARG HG3 H 1 1.349 0.020 . 1 . . . . . 51 ARG HG3 . 27251 1 523 . 1 1 51 51 ARG HD2 H 1 3.088 0.020 . 1 . . . . . 51 ARG HD2 . 27251 1 524 . 1 1 51 51 ARG HD3 H 1 3.088 0.020 . 1 . . . . . 51 ARG HD3 . 27251 1 525 . 1 1 51 51 ARG CA C 13 55.363 0.3 . 1 . . . . . 51 ARG CA . 27251 1 526 . 1 1 51 51 ARG CB C 13 28.086 0.3 . 1 . . . . . 51 ARG CB . 27251 1 527 . 1 1 51 51 ARG CG C 13 23.561 0.3 . 1 . . . . . 51 ARG CG . 27251 1 528 . 1 1 51 51 ARG CD C 13 40.479 0.3 . 1 . . . . . 51 ARG CD . 27251 1 529 . 1 1 51 51 ARG N N 15 118.378 0.3 . 1 . . . . . 51 ARG N . 27251 1 530 . 1 1 52 52 PHE H H 1 7.434 0.020 . 1 . . . . . 52 PHE H . 27251 1 531 . 1 1 52 52 PHE HA H 1 4.744 0.020 . 1 . . . . . 52 PHE HA . 27251 1 532 . 1 1 52 52 PHE HB2 H 1 3.443 0.020 . 2 . . . . . 52 PHE HB2 . 27251 1 533 . 1 1 52 52 PHE HB3 H 1 2.475 0.020 . 2 . . . . . 52 PHE HB3 . 27251 1 534 . 1 1 52 52 PHE HD1 H 1 7.180 0.020 . 1 . . . . . 52 PHE HD1 . 27251 1 535 . 1 1 52 52 PHE HD2 H 1 7.180 0.020 . 1 . . . . . 52 PHE HD2 . 27251 1 536 . 1 1 52 52 PHE HE1 H 1 7.248 0.020 . 1 . . . . . 52 PHE HE1 . 27251 1 537 . 1 1 52 52 PHE HE2 H 1 7.248 0.020 . 1 . . . . . 52 PHE HE2 . 27251 1 538 . 1 1 52 52 PHE CA C 13 52.979 0.3 . 1 . . . . . 52 PHE CA . 27251 1 539 . 1 1 52 52 PHE CB C 13 38.353 0.3 . 1 . . . . . 52 PHE CB . 27251 1 540 . 1 1 52 52 PHE CD1 C 13 130.006 0.3 . 1 . . . . . 52 PHE CD1 . 27251 1 541 . 1 1 52 52 PHE CE1 C 13 128.806 0.3 . 1 . . . . . 52 PHE CE1 . 27251 1 542 . 1 1 52 52 PHE N N 15 114.273 0.3 . 1 . . . . . 52 PHE N . 27251 1 543 . 1 1 53 53 ALA H H 1 7.306 0.020 . 1 . . . . . 53 ALA H . 27251 1 544 . 1 1 53 53 ALA HA H 1 4.980 0.020 . 1 . . . . . 53 ALA HA . 27251 1 545 . 1 1 53 53 ALA HB1 H 1 1.344 0.020 . 1 . . . . . 53 ALA HB . 27251 1 546 . 1 1 53 53 ALA HB2 H 1 1.344 0.020 . 1 . . . . . 53 ALA HB . 27251 1 547 . 1 1 53 53 ALA HB3 H 1 1.344 0.020 . 1 . . . . . 53 ALA HB . 27251 1 548 . 1 1 53 53 ALA CA C 13 48.524 0.3 . 1 . . . . . 53 ALA CA . 27251 1 549 . 1 1 53 53 ALA CB C 13 16.985 0.3 . 1 . . . . . 53 ALA CB . 27251 1 550 . 1 1 53 53 ALA N N 15 122.759 0.3 . 1 . . . . . 53 ALA N . 27251 1 551 . 1 1 54 54 ASP H H 1 7.112 0.020 . 1 . . . . . 54 ASP H . 27251 1 552 . 1 1 54 54 ASP HA H 1 4.606 0.020 . 1 . . . . . 54 ASP HA . 27251 1 553 . 1 1 54 54 ASP HB2 H 1 2.666 0.020 . 2 . . . . . 54 ASP HB2 . 27251 1 554 . 1 1 54 54 ASP HB3 H 1 2.437 0.020 . 2 . . . . . 54 ASP HB3 . 27251 1 555 . 1 1 54 54 ASP CA C 13 51.046 0.3 . 1 . . . . . 54 ASP CA . 27251 1 556 . 1 1 54 54 ASP CB C 13 42.579 0.3 . 1 . . . . . 54 ASP CB . 27251 1 557 . 1 1 54 54 ASP N N 15 114.025 0.3 . 1 . . . . . 54 ASP N . 27251 1 558 . 1 1 55 55 CYS H H 1 8.481 0.020 . 1 . . . . . 55 CYS H . 27251 1 559 . 1 1 55 55 CYS HA H 1 4.817 0.020 . 1 . . . . . 55 CYS HA . 27251 1 560 . 1 1 55 55 CYS HB2 H 1 2.921 0.020 . 2 . . . . . 55 CYS HB2 . 27251 1 561 . 1 1 55 55 CYS HB3 H 1 2.573 0.020 . 2 . . . . . 55 CYS HB3 . 27251 1 562 . 1 1 55 55 CYS CA C 13 60.009 0.3 . 1 . . . . . 55 CYS CA . 27251 1 563 . 1 1 55 55 CYS CB C 13 28.026 0.3 . 1 . . . . . 55 CYS CB . 27251 1 564 . 1 1 55 55 CYS N N 15 124.917 0.3 . 1 . . . . . 55 CYS N . 27251 1 565 . 1 1 56 56 SER H H 1 8.753 0.020 . 1 . . . . . 56 SER H . 27251 1 566 . 1 1 56 56 SER HA H 1 4.203 0.020 . 1 . . . . . 56 SER HA . 27251 1 567 . 1 1 56 56 SER HB2 H 1 3.848 0.020 . 2 . . . . . 56 SER HB2 . 27251 1 568 . 1 1 56 56 SER HB3 H 1 3.739 0.020 . 2 . . . . . 56 SER HB3 . 27251 1 569 . 1 1 56 56 SER CA C 13 56.848 0.3 . 1 . . . . . 56 SER CA . 27251 1 570 . 1 1 56 56 SER CB C 13 60.935 0.3 . 1 . . . . . 56 SER CB . 27251 1 571 . 1 1 56 56 SER N N 15 112.844 0.3 . 1 . . . . . 56 SER N . 27251 1 572 . 1 1 57 57 LYS H H 1 7.560 0.020 . 1 . . . . . 57 LYS H . 27251 1 573 . 1 1 57 57 LYS HA H 1 4.413 0.020 . 1 . . . . . 57 LYS HA . 27251 1 574 . 1 1 57 57 LYS HB2 H 1 2.122 0.020 . 2 . . . . . 57 LYS HB2 . 27251 1 575 . 1 1 57 57 LYS HB3 H 1 1.975 0.020 . 2 . . . . . 57 LYS HB3 . 27251 1 576 . 1 1 57 57 LYS HG2 H 1 1.545 0.020 . 1 . . . . . 57 LYS HG2 . 27251 1 577 . 1 1 57 57 LYS HG3 H 1 1.545 0.020 . 1 . . . . . 57 LYS HG3 . 27251 1 578 . 1 1 57 57 LYS HD2 H 1 1.617 0.020 . 1 . . . . . 57 LYS HD2 . 27251 1 579 . 1 1 57 57 LYS HD3 H 1 1.617 0.020 . 1 . . . . . 57 LYS HD3 . 27251 1 580 . 1 1 57 57 LYS HE2 H 1 2.841 0.020 . 2 . . . . . 57 LYS HE2 . 27251 1 581 . 1 1 57 57 LYS HE3 H 1 2.792 0.020 . 2 . . . . . 57 LYS HE3 . 27251 1 582 . 1 1 57 57 LYS CA C 13 51.484 0.3 . 1 . . . . . 57 LYS CA . 27251 1 583 . 1 1 57 57 LYS CB C 13 28.794 0.3 . 1 . . . . . 57 LYS CB . 27251 1 584 . 1 1 57 57 LYS CG C 13 21.452 0.3 . 1 . . . . . 57 LYS CG . 27251 1 585 . 1 1 57 57 LYS CD C 13 25.065 0.3 . 1 . . . . . 57 LYS CD . 27251 1 586 . 1 1 57 57 LYS CE C 13 39.568 0.3 . 1 . . . . . 57 LYS CE . 27251 1 587 . 1 1 57 57 LYS N N 15 122.758 0.3 . 1 . . . . . 57 LYS N . 27251 1 588 . 1 1 58 58 SER H H 1 8.886 0.020 . 1 . . . . . 58 SER H . 27251 1 589 . 1 1 58 58 SER HA H 1 4.128 0.020 . 1 . . . . . 58 SER HA . 27251 1 590 . 1 1 58 58 SER HB2 H 1 3.978 0.020 . 2 . . . . . 58 SER HB2 . 27251 1 591 . 1 1 58 58 SER HB3 H 1 3.858 0.020 . 2 . . . . . 58 SER HB3 . 27251 1 592 . 1 1 58 58 SER CA C 13 56.669 0.3 . 1 . . . . . 58 SER CA . 27251 1 593 . 1 1 58 58 SER CB C 13 60.688 0.3 . 1 . . . . . 58 SER CB . 27251 1 594 . 1 1 58 58 SER N N 15 121.397 0.3 . 1 . . . . . 58 SER N . 27251 1 595 . 1 1 59 59 GLN H H 1 9.079 0.020 . 1 . . . . . 59 GLN H . 27251 1 596 . 1 1 59 59 GLN HA H 1 4.085 0.020 . 1 . . . . . 59 GLN HA . 27251 1 597 . 1 1 59 59 GLN HB2 H 1 1.994 0.020 . 1 . . . . . 59 GLN HB2 . 27251 1 598 . 1 1 59 59 GLN HB3 H 1 1.994 0.020 . 1 . . . . . 59 GLN HB3 . 27251 1 599 . 1 1 59 59 GLN HG2 H 1 2.995 0.020 . 2 . . . . . 59 GLN HG2 . 27251 1 600 . 1 1 59 59 GLN HG3 H 1 2.933 0.020 . 2 . . . . . 59 GLN HG3 . 27251 1 601 . 1 1 59 59 GLN HE21 H 1 8.424 0.020 . 1 . . . . . 59 GLN HE21 . 27251 1 602 . 1 1 59 59 GLN HE22 H 1 7.853 0.020 . 1 . . . . . 59 GLN HE22 . 27251 1 603 . 1 1 59 59 GLN CA C 13 55.353 0.3 . 1 . . . . . 59 GLN CA . 27251 1 604 . 1 1 59 59 GLN CB C 13 27.480 0.3 . 1 . . . . . 59 GLN CB . 27251 1 605 . 1 1 59 59 GLN CG C 13 33.401 0.3 . 1 . . . . . 59 GLN CG . 27251 1 606 . 1 1 59 59 GLN N N 15 124.236 0.3 . 1 . . . . . 59 GLN N . 27251 1 607 . 1 1 59 59 GLN NE2 N 15 115.882 0.3 . 1 . . . . . 59 GLN NE2 . 27251 1 608 . 1 1 60 60 GLU H H 1 9.450 0.020 . 1 . . . . . 60 GLU H . 27251 1 609 . 1 1 60 60 GLU HA H 1 3.801 0.020 . 1 . . . . . 60 GLU HA . 27251 1 610 . 1 1 60 60 GLU HB2 H 1 1.668 0.020 . 2 . . . . . 60 GLU HB2 . 27251 1 611 . 1 1 60 60 GLU HB3 H 1 1.621 0.020 . 2 . . . . . 60 GLU HB3 . 27251 1 612 . 1 1 60 60 GLU HG2 H 1 2.146 0.020 . 1 . . . . . 60 GLU HG2 . 27251 1 613 . 1 1 60 60 GLU HG3 H 1 2.146 0.020 . 1 . . . . . 60 GLU HG3 . 27251 1 614 . 1 1 60 60 GLU CA C 13 56.905 0.3 . 1 . . . . . 60 GLU CA . 27251 1 615 . 1 1 60 60 GLU CB C 13 28.357 0.3 . 1 . . . . . 60 GLU CB . 27251 1 616 . 1 1 60 60 GLU CG C 13 34.832 0.3 . 1 . . . . . 60 GLU CG . 27251 1 617 . 1 1 60 60 GLU N N 15 127.815 0.3 . 1 . . . . . 60 GLU N . 27251 1 618 . 1 1 61 61 MET H H 1 7.018 0.020 . 1 . . . . . 61 MET H . 27251 1 619 . 1 1 61 61 MET HA H 1 4.604 0.020 . 1 . . . . . 61 MET HA . 27251 1 620 . 1 1 61 61 MET HB2 H 1 2.182 0.020 . 2 . . . . . 61 MET HB2 . 27251 1 621 . 1 1 61 61 MET HB3 H 1 1.722 0.020 . 2 . . . . . 61 MET HB3 . 27251 1 622 . 1 1 61 61 MET HG2 H 1 2.300 0.020 . 1 . . . . . 61 MET HG2 . 27251 1 623 . 1 1 61 61 MET HG3 H 1 2.300 0.020 . 1 . . . . . 61 MET HG3 . 27251 1 624 . 1 1 61 61 MET CA C 13 50.855 0.3 . 1 . . . . . 61 MET CA . 27251 1 625 . 1 1 61 61 MET CB C 13 34.159 0.3 . 1 . . . . . 61 MET CB . 27251 1 626 . 1 1 61 61 MET CG C 13 28.351 0.3 . 1 . . . . . 61 MET CG . 27251 1 627 . 1 1 61 61 MET N N 15 110.774 0.3 . 1 . . . . . 61 MET N . 27251 1 628 . 1 1 62 62 SER H H 1 8.823 0.020 . 1 . . . . . 62 SER H . 27251 1 629 . 1 1 62 62 SER HA H 1 4.261 0.020 . 1 . . . . . 62 SER HA . 27251 1 630 . 1 1 62 62 SER HB2 H 1 4.247 0.020 . 2 . . . . . 62 SER HB2 . 27251 1 631 . 1 1 62 62 SER HB3 H 1 3.951 0.020 . 2 . . . . . 62 SER HB3 . 27251 1 632 . 1 1 62 62 SER CA C 13 55.432 0.3 . 1 . . . . . 62 SER CA . 27251 1 633 . 1 1 62 62 SER CB C 13 62.453 0.3 . 1 . . . . . 62 SER CB . 27251 1 634 . 1 1 62 62 SER N N 15 116.581 0.3 . 1 . . . . . 62 SER N . 27251 1 635 . 1 1 63 63 ASN H H 1 9.066 0.020 . 1 . . . . . 63 ASN H . 27251 1 636 . 1 1 63 63 ASN HA H 1 3.575 0.020 . 1 . . . . . 63 ASN HA . 27251 1 637 . 1 1 63 63 ASN HB2 H 1 2.640 0.020 . 2 . . . . . 63 ASN HB2 . 27251 1 638 . 1 1 63 63 ASN HB3 H 1 2.456 0.020 . 2 . . . . . 63 ASN HB3 . 27251 1 639 . 1 1 63 63 ASN HD21 H 1 7.448 0.020 . 1 . . . . . 63 ASN HD21 . 27251 1 640 . 1 1 63 63 ASN HD22 H 1 6.876 0.020 . 1 . . . . . 63 ASN HD22 . 27251 1 641 . 1 1 63 63 ASN CA C 13 53.766 0.3 . 1 . . . . . 63 ASN CA . 27251 1 642 . 1 1 63 63 ASN CB C 13 34.035 0.3 . 1 . . . . . 63 ASN CB . 27251 1 643 . 1 1 63 63 ASN N N 15 120.481 0.3 . 1 . . . . . 63 ASN N . 27251 1 644 . 1 1 63 63 ASN ND2 N 15 108.515 0.3 . 1 . . . . . 63 ASN ND2 . 27251 1 645 . 1 1 64 64 GLU H H 1 8.605 0.020 . 1 . . . . . 64 GLU H . 27251 1 646 . 1 1 64 64 GLU HA H 1 3.850 0.020 . 1 . . . . . 64 GLU HA . 27251 1 647 . 1 1 64 64 GLU HB2 H 1 1.852 0.020 . 2 . . . . . 64 GLU HB2 . 27251 1 648 . 1 1 64 64 GLU HB3 H 1 1.782 0.020 . 2 . . . . . 64 GLU HB3 . 27251 1 649 . 1 1 64 64 GLU HG2 H 1 2.279 0.020 . 1 . . . . . 64 GLU HG2 . 27251 1 650 . 1 1 64 64 GLU HG3 H 1 2.279 0.020 . 1 . . . . . 64 GLU HG3 . 27251 1 651 . 1 1 64 64 GLU CA C 13 57.420 0.3 . 1 . . . . . 64 GLU CA . 27251 1 652 . 1 1 64 64 GLU CB C 13 26.084 0.3 . 1 . . . . . 64 GLU CB . 27251 1 653 . 1 1 64 64 GLU CG C 13 33.811 0.3 . 1 . . . . . 64 GLU CG . 27251 1 654 . 1 1 64 64 GLU N N 15 117.289 0.3 . 1 . . . . . 64 GLU N . 27251 1 655 . 1 1 65 65 GLU H H 1 7.516 0.020 . 1 . . . . . 65 GLU H . 27251 1 656 . 1 1 65 65 GLU HA H 1 3.774 0.020 . 1 . . . . . 65 GLU HA . 27251 1 657 . 1 1 65 65 GLU HB2 H 1 2.044 0.020 . 2 . . . . . 65 GLU HB2 . 27251 1 658 . 1 1 65 65 GLU HB3 H 1 1.950 0.020 . 2 . . . . . 65 GLU HB3 . 27251 1 659 . 1 1 65 65 GLU HG2 H 1 2.172 0.020 . 1 . . . . . 65 GLU HG2 . 27251 1 660 . 1 1 65 65 GLU HG3 H 1 2.172 0.020 . 1 . . . . . 65 GLU HG3 . 27251 1 661 . 1 1 65 65 GLU CA C 13 56.457 0.3 . 1 . . . . . 65 GLU CA . 27251 1 662 . 1 1 65 65 GLU CB C 13 27.146 0.3 . 1 . . . . . 65 GLU CB . 27251 1 663 . 1 1 65 65 GLU CG C 13 34.926 0.3 . 1 . . . . . 65 GLU CG . 27251 1 664 . 1 1 65 65 GLU N N 15 121.086 0.3 . 1 . . . . . 65 GLU N . 27251 1 665 . 1 1 66 66 ILE H H 1 7.993 0.020 . 1 . . . . . 66 ILE H . 27251 1 666 . 1 1 66 66 ILE HA H 1 2.712 0.020 . 1 . . . . . 66 ILE HA . 27251 1 667 . 1 1 66 66 ILE HB H 1 0.866 0.020 . 1 . . . . . 66 ILE HB . 27251 1 668 . 1 1 66 66 ILE HG12 H 1 0.814 0.020 . 2 . . . . . 66 ILE HG12 . 27251 1 669 . 1 1 66 66 ILE HG13 H 1 -1.351 0.020 . 2 . . . . . 66 ILE HG13 . 27251 1 670 . 1 1 66 66 ILE HG21 H 1 -0.260 0.020 . 1 . . . . . 66 ILE HG2 . 27251 1 671 . 1 1 66 66 ILE HG22 H 1 -0.260 0.020 . 1 . . . . . 66 ILE HG2 . 27251 1 672 . 1 1 66 66 ILE HG23 H 1 -0.260 0.020 . 1 . . . . . 66 ILE HG2 . 27251 1 673 . 1 1 66 66 ILE HD11 H 1 -0.951 0.020 . 1 . . . . . 66 ILE HD1 . 27251 1 674 . 1 1 66 66 ILE HD12 H 1 -0.951 0.020 . 1 . . . . . 66 ILE HD1 . 27251 1 675 . 1 1 66 66 ILE HD13 H 1 -0.951 0.020 . 1 . . . . . 66 ILE HD1 . 27251 1 676 . 1 1 66 66 ILE CA C 13 62.737 0.3 . 1 . . . . . 66 ILE CA . 27251 1 677 . 1 1 66 66 ILE CB C 13 34.595 0.3 . 1 . . . . . 66 ILE CB . 27251 1 678 . 1 1 66 66 ILE CG1 C 13 24.604 0.3 . 1 . . . . . 66 ILE CG1 . 27251 1 679 . 1 1 66 66 ILE CG2 C 13 12.562 0.3 . 1 . . . . . 66 ILE CG2 . 27251 1 680 . 1 1 66 66 ILE CD1 C 13 11.862 0.3 . 1 . . . . . 66 ILE CD1 . 27251 1 681 . 1 1 66 66 ILE N N 15 122.354 0.3 . 1 . . . . . 66 ILE N . 27251 1 682 . 1 1 67 67 ASN H H 1 7.537 0.020 . 1 . . . . . 67 ASN H . 27251 1 683 . 1 1 67 67 ASN HA H 1 3.831 0.020 . 1 . . . . . 67 ASN HA . 27251 1 684 . 1 1 67 67 ASN HB2 H 1 2.670 0.020 . 2 . . . . . 67 ASN HB2 . 27251 1 685 . 1 1 67 67 ASN HB3 H 1 2.481 0.020 . 2 . . . . . 67 ASN HB3 . 27251 1 686 . 1 1 67 67 ASN HD21 H 1 7.263 0.020 . 1 . . . . . 67 ASN HD21 . 27251 1 687 . 1 1 67 67 ASN HD22 H 1 6.833 0.020 . 1 . . . . . 67 ASN HD22 . 27251 1 688 . 1 1 67 67 ASN CA C 13 52.924 0.3 . 1 . . . . . 67 ASN CA . 27251 1 689 . 1 1 67 67 ASN CB C 13 33.214 0.3 . 1 . . . . . 67 ASN CB . 27251 1 690 . 1 1 67 67 ASN N N 15 117.573 0.3 . 1 . . . . . 67 ASN N . 27251 1 691 . 1 1 67 67 ASN ND2 N 15 110.291 0.3 . 1 . . . . . 67 ASN ND2 . 27251 1 692 . 1 1 68 68 GLU H H 1 7.803 0.020 . 1 . . . . . 68 GLU H . 27251 1 693 . 1 1 68 68 GLU HA H 1 3.948 0.020 . 1 . . . . . 68 GLU HA . 27251 1 694 . 1 1 68 68 GLU HB2 H 1 1.908 0.020 . 2 . . . . . 68 GLU HB2 . 27251 1 695 . 1 1 68 68 GLU HB3 H 1 1.882 0.020 . 2 . . . . . 68 GLU HB3 . 27251 1 696 . 1 1 68 68 GLU HG2 H 1 2.099 0.020 . 1 . . . . . 68 GLU HG2 . 27251 1 697 . 1 1 68 68 GLU HG3 H 1 2.099 0.020 . 1 . . . . . 68 GLU HG3 . 27251 1 698 . 1 1 68 68 GLU CA C 13 56.489 0.3 . 1 . . . . . 68 GLU CA . 27251 1 699 . 1 1 68 68 GLU CB C 13 26.644 0.3 . 1 . . . . . 68 GLU CB . 27251 1 700 . 1 1 68 68 GLU CG C 13 33.139 0.3 . 1 . . . . . 68 GLU CG . 27251 1 701 . 1 1 68 68 GLU N N 15 120.071 0.3 . 1 . . . . . 68 GLU N . 27251 1 702 . 1 1 69 69 GLU H H 1 7.826 0.020 . 1 . . . . . 69 GLU H . 27251 1 703 . 1 1 69 69 GLU HA H 1 3.850 0.020 . 1 . . . . . 69 GLU HA . 27251 1 704 . 1 1 69 69 GLU HB2 H 1 2.107 0.020 . 2 . . . . . 69 GLU HB2 . 27251 1 705 . 1 1 69 69 GLU HB3 H 1 2.022 0.020 . 2 . . . . . 69 GLU HB3 . 27251 1 706 . 1 1 69 69 GLU HG2 H 1 2.280 0.020 . 1 . . . . . 69 GLU HG2 . 27251 1 707 . 1 1 69 69 GLU HG3 H 1 2.280 0.020 . 1 . . . . . 69 GLU HG3 . 27251 1 708 . 1 1 69 69 GLU CA C 13 57.180 0.3 . 1 . . . . . 69 GLU CA . 27251 1 709 . 1 1 69 69 GLU CB C 13 26.632 0.3 . 1 . . . . . 69 GLU CB . 27251 1 710 . 1 1 69 69 GLU CG C 13 34.771 0.3 . 1 . . . . . 69 GLU CG . 27251 1 711 . 1 1 69 69 GLU N N 15 122.024 0.3 . 1 . . . . . 69 GLU N . 27251 1 712 . 1 1 70 70 LEU H H 1 7.797 0.020 . 1 . . . . . 70 LEU H . 27251 1 713 . 1 1 70 70 LEU HA H 1 4.142 0.020 . 1 . . . . . 70 LEU HA . 27251 1 714 . 1 1 70 70 LEU HB2 H 1 1.576 0.020 . 2 . . . . . 70 LEU HB2 . 27251 1 715 . 1 1 70 70 LEU HB3 H 1 1.369 0.020 . 2 . . . . . 70 LEU HB3 . 27251 1 716 . 1 1 70 70 LEU HG H 1 1.771 0.020 . 1 . . . . . 70 LEU HG . 27251 1 717 . 1 1 70 70 LEU HD11 H 1 0.417 0.020 . 2 . . . . . 70 LEU HD1 . 27251 1 718 . 1 1 70 70 LEU HD12 H 1 0.417 0.020 . 2 . . . . . 70 LEU HD1 . 27251 1 719 . 1 1 70 70 LEU HD13 H 1 0.417 0.020 . 2 . . . . . 70 LEU HD1 . 27251 1 720 . 1 1 70 70 LEU HD21 H 1 0.808 0.020 . 2 . . . . . 70 LEU HD2 . 27251 1 721 . 1 1 70 70 LEU HD22 H 1 0.808 0.020 . 2 . . . . . 70 LEU HD2 . 27251 1 722 . 1 1 70 70 LEU HD23 H 1 0.808 0.020 . 2 . . . . . 70 LEU HD2 . 27251 1 723 . 1 1 70 70 LEU CA C 13 52.682 0.3 . 1 . . . . . 70 LEU CA . 27251 1 724 . 1 1 70 70 LEU CB C 13 40.919 0.3 . 1 . . . . . 70 LEU CB . 27251 1 725 . 1 1 70 70 LEU CG C 13 23.118 0.3 . 1 . . . . . 70 LEU CG . 27251 1 726 . 1 1 70 70 LEU CD1 C 13 24.345 0.3 . 1 . . . . . 70 LEU CD1 . 27251 1 727 . 1 1 70 70 LEU CD2 C 13 20.045 0.3 . 1 . . . . . 70 LEU CD2 . 27251 1 728 . 1 1 70 70 LEU N N 15 116.097 0.3 . 1 . . . . . 70 LEU N . 27251 1 729 . 1 1 71 71 GLY H H 1 7.771 0.020 . 1 . . . . . 71 GLY H . 27251 1 730 . 1 1 71 71 GLY HA2 H 1 3.925 0.020 . 2 . . . . . 71 GLY HA2 . 27251 1 731 . 1 1 71 71 GLY HA3 H 1 3.760 0.020 . 2 . . . . . 71 GLY HA3 . 27251 1 732 . 1 1 71 71 GLY CA C 13 43.335 0.3 . 1 . . . . . 71 GLY CA . 27251 1 733 . 1 1 71 71 GLY N N 15 107.949 0.3 . 1 . . . . . 71 GLY N . 27251 1 734 . 1 1 72 72 ILE H H 1 7.690 0.020 . 1 . . . . . 72 ILE H . 27251 1 735 . 1 1 72 72 ILE HA H 1 4.146 0.020 . 1 . . . . . 72 ILE HA . 27251 1 736 . 1 1 72 72 ILE HB H 1 1.560 0.020 . 1 . . . . . 72 ILE HB . 27251 1 737 . 1 1 72 72 ILE HG12 H 1 1.207 0.020 . 2 . . . . . 72 ILE HG12 . 27251 1 738 . 1 1 72 72 ILE HG13 H 1 0.831 0.020 . 2 . . . . . 72 ILE HG13 . 27251 1 739 . 1 1 72 72 ILE HG21 H 1 0.687 0.020 . 1 . . . . . 72 ILE HG2 . 27251 1 740 . 1 1 72 72 ILE HG22 H 1 0.687 0.020 . 1 . . . . . 72 ILE HG2 . 27251 1 741 . 1 1 72 72 ILE HG23 H 1 0.687 0.020 . 1 . . . . . 72 ILE HG2 . 27251 1 742 . 1 1 72 72 ILE HD11 H 1 0.602 0.020 . 1 . . . . . 72 ILE HD1 . 27251 1 743 . 1 1 72 72 ILE HD12 H 1 0.602 0.020 . 1 . . . . . 72 ILE HD1 . 27251 1 744 . 1 1 72 72 ILE HD13 H 1 0.602 0.020 . 1 . . . . . 72 ILE HD1 . 27251 1 745 . 1 1 72 72 ILE CA C 13 57.948 0.3 . 1 . . . . . 72 ILE CA . 27251 1 746 . 1 1 72 72 ILE CB C 13 37.194 0.3 . 1 . . . . . 72 ILE CB . 27251 1 747 . 1 1 72 72 ILE CG1 C 13 23.770 0.3 . 1 . . . . . 72 ILE CG1 . 27251 1 748 . 1 1 72 72 ILE CG2 C 13 14.440 0.3 . 1 . . . . . 72 ILE CG2 . 27251 1 749 . 1 1 72 72 ILE CD1 C 13 11.067 0.3 . 1 . . . . . 72 ILE CD1 . 27251 1 750 . 1 1 72 72 ILE N N 15 116.784 0.3 . 1 . . . . . 72 ILE N . 27251 1 751 . 1 1 73 73 GLY H H 1 8.271 0.020 . 1 . . . . . 73 GLY H . 27251 1 752 . 1 1 73 73 GLY HA2 H 1 3.811 0.020 . 2 . . . . . 73 GLY HA2 . 27251 1 753 . 1 1 73 73 GLY HA3 H 1 3.687 0.020 . 2 . . . . . 73 GLY HA3 . 27251 1 754 . 1 1 73 73 GLY CA C 13 42.360 0.3 . 1 . . . . . 73 GLY CA . 27251 1 755 . 1 1 73 73 GLY N N 15 111.618 0.3 . 1 . . . . . 73 GLY N . 27251 1 756 . 1 1 74 74 GLN H H 1 8.065 0.020 . 1 . . . . . 74 GLN H . 27251 1 757 . 1 1 74 74 GLN HA H 1 4.111 0.020 . 1 . . . . . 74 GLN HA . 27251 1 758 . 1 1 74 74 GLN HB2 H 1 1.962 0.020 . 2 . . . . . 74 GLN HB2 . 27251 1 759 . 1 1 74 74 GLN HB3 H 1 1.773 0.020 . 2 . . . . . 74 GLN HB3 . 27251 1 760 . 1 1 74 74 GLN HG2 H 1 2.242 0.020 . 1 . . . . . 74 GLN HG2 . 27251 1 761 . 1 1 74 74 GLN HG3 H 1 2.242 0.020 . 1 . . . . . 74 GLN HG3 . 27251 1 762 . 1 1 74 74 GLN HE21 H 1 7.515 0.020 . 1 . . . . . 74 GLN HE21 . 27251 1 763 . 1 1 74 74 GLN HE22 H 1 6.787 0.020 . 1 . . . . . 74 GLN HE22 . 27251 1 764 . 1 1 74 74 GLN CA C 13 53.270 0.3 . 1 . . . . . 74 GLN CA . 27251 1 765 . 1 1 74 74 GLN CB C 13 27.553 0.3 . 1 . . . . . 74 GLN CB . 27251 1 766 . 1 1 74 74 GLN CG C 13 30.578 0.3 . 1 . . . . . 74 GLN CG . 27251 1 767 . 1 1 74 74 GLN N N 15 118.539 0.3 . 1 . . . . . 74 GLN N . 27251 1 768 . 1 1 74 74 GLN NE2 N 15 112.249 0.3 . 1 . . . . . 74 GLN NE2 . 27251 1 769 . 1 1 75 75 ASP H H 1 8.344 0.020 . 1 . . . . . 75 ASP H . 27251 1 770 . 1 1 75 75 ASP HA H 1 4.435 0.020 . 1 . . . . . 75 ASP HA . 27251 1 771 . 1 1 75 75 ASP HB2 H 1 2.557 0.020 . 2 . . . . . 75 ASP HB2 . 27251 1 772 . 1 1 75 75 ASP HB3 H 1 2.434 0.020 . 2 . . . . . 75 ASP HB3 . 27251 1 773 . 1 1 75 75 ASP CA C 13 51.671 0.3 . 1 . . . . . 75 ASP CA . 27251 1 774 . 1 1 75 75 ASP CB C 13 38.602 0.3 . 1 . . . . . 75 ASP CB . 27251 1 775 . 1 1 75 75 ASP N N 15 120.799 0.3 . 1 . . . . . 75 ASP N . 27251 1 776 . 1 1 76 76 GLU H H 1 8.200 0.020 . 1 . . . . . 76 GLU H . 27251 1 777 . 1 1 76 76 GLU HA H 1 4.135 0.020 . 1 . . . . . 76 GLU HA . 27251 1 778 . 1 1 76 76 GLU HB2 H 1 1.933 0.020 . 2 . . . . . 76 GLU HB2 . 27251 1 779 . 1 1 76 76 GLU HB3 H 1 1.827 0.020 . 2 . . . . . 76 GLU HB3 . 27251 1 780 . 1 1 76 76 GLU HG2 H 1 2.123 0.020 . 1 . . . . . 76 GLU HG2 . 27251 1 781 . 1 1 76 76 GLU HG3 H 1 2.123 0.020 . 1 . . . . . 76 GLU HG3 . 27251 1 782 . 1 1 76 76 GLU CA C 13 53.901 0.3 . 1 . . . . . 76 GLU CA . 27251 1 783 . 1 1 76 76 GLU CB C 13 27.337 0.3 . 1 . . . . . 76 GLU CB . 27251 1 784 . 1 1 76 76 GLU CG C 13 33.387 0.3 . 1 . . . . . 76 GLU CG . 27251 1 785 . 1 1 76 76 GLU N N 15 121.480 0.3 . 1 . . . . . 76 GLU N . 27251 1 786 . 1 1 77 77 ALA H H 1 8.300 0.020 . 1 . . . . . 77 ALA H . 27251 1 787 . 1 1 77 77 ALA HA H 1 4.158 0.020 . 1 . . . . . 77 ALA HA . 27251 1 788 . 1 1 77 77 ALA HB1 H 1 1.298 0.020 . 1 . . . . . 77 ALA HB . 27251 1 789 . 1 1 77 77 ALA HB2 H 1 1.298 0.020 . 1 . . . . . 77 ALA HB . 27251 1 790 . 1 1 77 77 ALA HB3 H 1 1.298 0.020 . 1 . . . . . 77 ALA HB . 27251 1 791 . 1 1 77 77 ALA CA C 13 50.189 0.3 . 1 . . . . . 77 ALA CA . 27251 1 792 . 1 1 77 77 ALA CB C 13 16.556 0.3 . 1 . . . . . 77 ALA CB . 27251 1 793 . 1 1 77 77 ALA N N 15 124.427 0.3 . 1 . . . . . 77 ALA N . 27251 1 794 . 1 1 78 78 ASP H H 1 8.161 0.020 . 1 . . . . . 78 ASP H . 27251 1 795 . 1 1 78 78 ASP HA H 1 4.534 0.020 . 1 . . . . . 78 ASP HA . 27251 1 796 . 1 1 78 78 ASP HB2 H 1 2.658 0.020 . 2 . . . . . 78 ASP HB2 . 27251 1 797 . 1 1 78 78 ASP HB3 H 1 2.514 0.020 . 2 . . . . . 78 ASP HB3 . 27251 1 798 . 1 1 78 78 ASP CA C 13 51.598 0.3 . 1 . . . . . 78 ASP CA . 27251 1 799 . 1 1 78 78 ASP CB C 13 38.353 0.3 . 1 . . . . . 78 ASP CB . 27251 1 800 . 1 1 78 78 ASP N N 15 119.121 0.3 . 1 . . . . . 78 ASP N . 27251 1 801 . 1 1 79 79 ALA H H 1 7.604 0.020 . 1 . . . . . 79 ALA H . 27251 1 802 . 1 1 79 79 ALA HA H 1 3.990 0.020 . 1 . . . . . 79 ALA HA . 27251 1 803 . 1 1 79 79 ALA HB1 H 1 1.241 0.020 . 1 . . . . . 79 ALA HB . 27251 1 804 . 1 1 79 79 ALA HB2 H 1 1.241 0.020 . 1 . . . . . 79 ALA HB . 27251 1 805 . 1 1 79 79 ALA HB3 H 1 1.241 0.020 . 1 . . . . . 79 ALA HB . 27251 1 806 . 1 1 79 79 ALA CA C 13 51.236 0.3 . 1 . . . . . 79 ALA CA . 27251 1 807 . 1 1 79 79 ALA CB C 13 17.509 0.3 . 1 . . . . . 79 ALA CB . 27251 1 808 . 1 1 79 79 ALA N N 15 128.901 0.3 . 1 . . . . . 79 ALA N . 27251 1 stop_ save_