data_34172 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34172 _Entry.Title ; NMR structure of the complex formed by an engineered region 2 of sigmaE in complex with GTAAAA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-08-15 _Entry.Accession_date 2017-08-15 _Entry.Last_release_date 2017-08-17 _Entry.Original_release_date 2017-08-17 _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 S. Campagne S. . . . 34172 2 J. Vorholt J. A. . . 34172 3 F. Allain F. H. . . 34172 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID '-10 element recognition' . 34172 'ECF sigma factor' . 34172 TRANSCRIPTION . 34172 'promoter melting' . 34172 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34172 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 405 34172 '15N chemical shifts' 102 34172 '1H chemical shifts' 749 34172 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2018-06-25 . original BMRB . 34172 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5OR5 'BMRB Entry Tracking System' 34172 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34172 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/nsmb.2777 _Citation.PubMed_ID 24531660 _Citation.Full_citation . _Citation.Title ; Structural basis for -10 promoter element melting by environmentally induced sigma factors. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 21 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1545-9985 _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 269 _Citation.Page_last 276 _Citation.Year 2014 _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 S. Campagne S. . . . 34172 1 2 M. Marsh M. E. . . 34172 1 3 G. Capitani G. . . . 34172 1 4 J. Vorholt J. A. . . 34172 1 5 F. Allain F. H. . . 34172 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 34172 _Citation.ID 2 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Engineered promoter selectivity of an ECF sigma factor ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of Molecular Biology' _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 S. Campagne S. . . . 34172 2 2 J. Vorholt J. A. . . 34172 2 3 F. Allain F. H. . . 34172 2 4 S. Campagne S. . . . 34172 2 5 M. Marsh M. E. . . 34172 2 6 G. Capitani G. . . . 34172 2 7 J. Vorholt J. A. . . 34172 2 8 F. Allain F. H. . . 34172 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34172 _Assembly.ID 1 _Assembly.Name 'ECF RNA polymerase sigma-E factor,ECF RNA polymerase sigma factor SigW,ECF RNA polymerase sigma-E factor/DNA Complex' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 34172 1 2 entity_2 2 $entity_2 B B yes . . . . . . 34172 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34172 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MSEQLTDQVLVERVQKGDQK AFNLLVVRYQHKVASLVSRY VPSGDVPDVVQEAFIKAYRA LDSFDINRKFSTWLYRIAVN TAKNYLVAQGRRLEL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 95 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10990.592 _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 'Alternative RNA polymerase sigma factor SigW' na 34172 1 'ECF sigma factor SigW' na 34172 1 'RNA polymerase sigma-E factor' na 34172 1 'RNA polymerase sigma-W factor' na 34172 1 Sigma-24 na 34172 1 'Sigma-W factor' na 34172 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 34172 1 2 . SER . 34172 1 3 . GLU . 34172 1 4 . GLN . 34172 1 5 . LEU . 34172 1 6 . THR . 34172 1 7 . ASP . 34172 1 8 . GLN . 34172 1 9 . VAL . 34172 1 10 . LEU . 34172 1 11 . VAL . 34172 1 12 . GLU . 34172 1 13 . ARG . 34172 1 14 . VAL . 34172 1 15 . GLN . 34172 1 16 . LYS . 34172 1 17 . GLY . 34172 1 18 . ASP . 34172 1 19 . GLN . 34172 1 20 . LYS . 34172 1 21 . ALA . 34172 1 22 . PHE . 34172 1 23 . ASN . 34172 1 24 . LEU . 34172 1 25 . LEU . 34172 1 26 . VAL . 34172 1 27 . VAL . 34172 1 28 . ARG . 34172 1 29 . TYR . 34172 1 30 . GLN . 34172 1 31 . HIS . 34172 1 32 . LYS . 34172 1 33 . VAL . 34172 1 34 . ALA . 34172 1 35 . SER . 34172 1 36 . LEU . 34172 1 37 . VAL . 34172 1 38 . SER . 34172 1 39 . ARG . 34172 1 40 . TYR . 34172 1 41 . VAL . 34172 1 42 . PRO . 34172 1 43 . SER . 34172 1 44 . GLY . 34172 1 45 . ASP . 34172 1 46 . VAL . 34172 1 47 . PRO . 34172 1 48 . ASP . 34172 1 49 . VAL . 34172 1 50 . VAL . 34172 1 51 . GLN . 34172 1 52 . GLU . 34172 1 53 . ALA . 34172 1 54 . PHE . 34172 1 55 . ILE . 34172 1 56 . LYS . 34172 1 57 . ALA . 34172 1 58 . TYR . 34172 1 59 . ARG . 34172 1 60 . ALA . 34172 1 61 . LEU . 34172 1 62 . ASP . 34172 1 63 . SER . 34172 1 64 . PHE . 34172 1 65 . ASP . 34172 1 66 . ILE . 34172 1 67 . ASN . 34172 1 68 . ARG . 34172 1 69 . LYS . 34172 1 70 . PHE . 34172 1 71 . SER . 34172 1 72 . THR . 34172 1 73 . TRP . 34172 1 74 . LEU . 34172 1 75 . TYR . 34172 1 76 . ARG . 34172 1 77 . ILE . 34172 1 78 . ALA . 34172 1 79 . VAL . 34172 1 80 . ASN . 34172 1 81 . THR . 34172 1 82 . ALA . 34172 1 83 . LYS . 34172 1 84 . ASN . 34172 1 85 . TYR . 34172 1 86 . LEU . 34172 1 87 . VAL . 34172 1 88 . ALA . 34172 1 89 . GLN . 34172 1 90 . GLY . 34172 1 91 . ARG . 34172 1 92 . ARG . 34172 1 93 . LEU . 34172 1 94 . GLU . 34172 1 95 . LEU . 34172 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 . MET 1 1 34172 1 . SER 2 2 34172 1 . GLU 3 3 34172 1 . GLN 4 4 34172 1 . LEU 5 5 34172 1 . THR 6 6 34172 1 . ASP 7 7 34172 1 . GLN 8 8 34172 1 . VAL 9 9 34172 1 . LEU 10 10 34172 1 . VAL 11 11 34172 1 . GLU 12 12 34172 1 . ARG 13 13 34172 1 . VAL 14 14 34172 1 . GLN 15 15 34172 1 . LYS 16 16 34172 1 . GLY 17 17 34172 1 . ASP 18 18 34172 1 . GLN 19 19 34172 1 . LYS 20 20 34172 1 . ALA 21 21 34172 1 . PHE 22 22 34172 1 . ASN 23 23 34172 1 . LEU 24 24 34172 1 . LEU 25 25 34172 1 . VAL 26 26 34172 1 . VAL 27 27 34172 1 . ARG 28 28 34172 1 . TYR 29 29 34172 1 . GLN 30 30 34172 1 . HIS 31 31 34172 1 . LYS 32 32 34172 1 . VAL 33 33 34172 1 . ALA 34 34 34172 1 . SER 35 35 34172 1 . LEU 36 36 34172 1 . VAL 37 37 34172 1 . SER 38 38 34172 1 . ARG 39 39 34172 1 . TYR 40 40 34172 1 . VAL 41 41 34172 1 . PRO 42 42 34172 1 . SER 43 43 34172 1 . GLY 44 44 34172 1 . ASP 45 45 34172 1 . VAL 46 46 34172 1 . PRO 47 47 34172 1 . ASP 48 48 34172 1 . VAL 49 49 34172 1 . VAL 50 50 34172 1 . GLN 51 51 34172 1 . GLU 52 52 34172 1 . ALA 53 53 34172 1 . PHE 54 54 34172 1 . ILE 55 55 34172 1 . LYS 56 56 34172 1 . ALA 57 57 34172 1 . TYR 58 58 34172 1 . ARG 59 59 34172 1 . ALA 60 60 34172 1 . LEU 61 61 34172 1 . ASP 62 62 34172 1 . SER 63 63 34172 1 . PHE 64 64 34172 1 . ASP 65 65 34172 1 . ILE 66 66 34172 1 . ASN 67 67 34172 1 . ARG 68 68 34172 1 . LYS 69 69 34172 1 . PHE 70 70 34172 1 . SER 71 71 34172 1 . THR 72 72 34172 1 . TRP 73 73 34172 1 . LEU 74 74 34172 1 . TYR 75 75 34172 1 . ARG 76 76 34172 1 . ILE 77 77 34172 1 . ALA 78 78 34172 1 . VAL 79 79 34172 1 . ASN 80 80 34172 1 . THR 81 81 34172 1 . ALA 82 82 34172 1 . LYS 83 83 34172 1 . ASN 84 84 34172 1 . TYR 85 85 34172 1 . LEU 86 86 34172 1 . VAL 87 87 34172 1 . ALA 88 88 34172 1 . GLN 89 89 34172 1 . GLY 90 90 34172 1 . ARG 91 91 34172 1 . ARG 92 92 34172 1 . LEU 93 93 34172 1 . GLU 94 94 34172 1 . LEU 95 95 34172 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34172 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XTAAAA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 6 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1761.288 _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 . GNG . 34172 2 2 . DT . 34172 2 3 . DA . 34172 2 4 . DA . 34172 2 5 . DA . 34172 2 6 . DA . 34172 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GNG 1 1 34172 2 . DT 2 2 34172 2 . DA 3 3 34172 2 . DA 4 4 34172 2 . DA 5 5 34172 2 . DA 6 6 34172 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34172 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 83333 organism . 'Escherichia coli (strain K12)' 'E. coli' . . Bacteria . Bacillus subtilis K12 . . . . . . . . . . 'rpoE, sigE, b2573, JW2557' . 34172 1 2 1 $entity_1 . 224308 organism . 'Bacillus subtilis' 'Bacillus subtilis' . . Bacteria . Bacillus subtilis 168 . . . . . . . . . . 'sigW, ybbL, BSU01730' . 34172 1 3 2 $entity_2 . 32630 organism . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 34172 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 34172 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . . . . . . . . 34172 1 2 2 $entity_2 . 'recombinant technology' 'synthetic construct' . . 32630 synthetic construct . . . . . . . . . . 34172 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GNG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GNG _Chem_comp.Entry_ID 34172 _Chem_comp.ID GNG _Chem_comp.Provenance PDB _Chem_comp.Name 2'-DEOXY-GUANOSINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GNG _Chem_comp.PDB_code GNG _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 GNG _Chem_comp.Number_atoms_all 32 _Chem_comp.Number_atoms_nh 19 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/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 G _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 yes _Chem_comp.Formula 'C10 H13 N5 O4' _Chem_comp.Formula_weight 267.241 _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 1NH3 _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/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 InChI InChI 1.03 34172 GNG NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2N1 SMILES_CANONICAL CACTVS 3.341 34172 GNG NC1=NC(=O)c2ncn([CH]3C[CH](O)[CH](CO)O3)c2N1 SMILES CACTVS 3.341 34172 GNG O=C3N=C(N)Nc1c3ncn1C2OC(C(O)C2)CO SMILES ACDLabs 10.04 34172 GNG YKBGVTZYEHREMT-KVQBGUIXSA-N InChIKey InChI 1.03 34172 GNG c1nc2c(n1C3CC(C(O3)CO)O)NC(=NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 34172 GNG c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)NC(=NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34172 GNG 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 2'-deoxyguanosine 'SYSTEMATIC NAME' ACDLabs 10.04 34172 GNG 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34172 GNG 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 O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 117.235 . -70.320 . -4.555 . -1.262 1.538 -4.849 1 . 34172 GNG C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 116.006 . -70.991 . -4.266 . -0.776 0.233 -4.528 2 . 34172 GNG C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 115.102 . -70.124 . -3.412 . 0.245 0.335 -3.394 3 . 34172 GNG O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 114.778 . -68.883 . -4.097 . -0.385 0.786 -2.174 4 . 34172 GNG C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 113.377 . -68.796 . -4.376 . 0.464 0.377 -1.089 5 . 34172 GNG N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 113.225 . -68.433 . -5.786 . -0.350 0.036 0.080 6 . 34172 GNG C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 114.039 . -68.843 . -6.815 . -1.630 -0.433 0.061 7 . 34172 GNG N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 113.634 . -68.436 . -7.987 . -2.041 -0.626 1.281 8 . 34172 GNG C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 112.494 . -67.700 . -7.720 . -1.051 -0.292 2.141 9 . 34172 GNG C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 112.229 . -67.665 . -6.360 . 0.032 0.131 1.382 10 . 34172 GNG N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 111.217 . -67.051 . -5.718 . 1.174 0.534 2.025 11 . 34172 GNG C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 110.406 . -66.418 . -6.566 . 1.248 0.508 3.382 12 . 34172 GNG N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 110.585 . -66.395 . -7.931 . 0.246 0.113 4.137 13 . 34172 GNG C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 111.618 . -67.032 . -8.609 . -0.914 -0.294 3.601 14 . 34172 GNG O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 111.674 . -66.982 . -9.844 . -1.837 -0.657 4.314 15 . 34172 GNG N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 109.332 . -65.753 . -6.108 . 2.408 0.913 3.986 16 . 34172 GNG C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . 112.814 . -70.184 . -4.125 . 1.249 -0.861 -1.559 17 . 34172 GNG C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 113.760 . -70.785 . -3.105 . 0.791 -1.067 -3.024 18 . 34172 GNG O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 113.301 . -70.489 . -1.785 . 1.895 -1.423 -3.858 19 . 34172 GNG H5' H5' H5' H5* . H . . N 0 . . . 1 no no . . . . 117.801 . -70.863 . -5.090 . -1.902 1.430 -5.566 20 . 34172 GNG H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 115.492 . -71.328 . -5.196 . -0.301 -0.203 -5.406 21 . 34172 GNG H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 116.181 . -71.987 . -3.798 . -1.607 -0.396 -4.212 22 . 34172 GNG H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 115.673 . -69.953 . -2.469 . 1.061 1.002 -3.672 23 . 34172 GNG H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 112.851 . -68.039 . -3.748 . 1.156 1.181 -0.836 24 . 34172 GNG H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 114.950 . -69.454 . -6.708 . -2.214 -0.616 -0.828 25 . 34172 GNG HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . 111.563 . -66.420 . -4.994 . 1.936 0.837 1.508 26 . 34172 GNG HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 108.711 . -65.268 . -6.756 . 2.480 0.905 4.953 27 . 34172 GNG HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 109.644 . -65.084 . -5.403 . 3.160 1.203 3.446 28 . 34172 GNG H2'1 H2'1 H2'1 1H2* . H . . N 0 . . . 0 no no . . . . 111.742 . -70.195 . -3.818 . 0.991 -1.730 -0.953 29 . 34172 GNG H2'2 H2'2 H2'2 2H2* . H . . N 0 . . . 0 no no . . . . 112.682 . -70.798 . -5.045 . 2.322 -0.671 -1.519 30 . 34172 GNG H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 113.831 . -71.896 . -3.158 . 0.003 -1.819 -3.083 31 . 34172 GNG H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 112.466 . -70.900 . -1.594 . 2.244 -2.258 -3.519 32 . 34172 GNG 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 O5' C5' no N 1 . 34172 GNG 2 . SING O5' H5' no N 2 . 34172 GNG 3 . SING C5' C4' no N 3 . 34172 GNG 4 . SING C5' H5'1 no N 4 . 34172 GNG 5 . SING C5' H5'2 no N 5 . 34172 GNG 6 . SING C4' O4' no N 6 . 34172 GNG 7 . SING C4' C3' no N 7 . 34172 GNG 8 . SING C4' H4' no N 8 . 34172 GNG 9 . SING O4' C1' no N 9 . 34172 GNG 10 . SING C1' N9 no N 10 . 34172 GNG 11 . SING C1' C2' no N 11 . 34172 GNG 12 . SING C1' H1' no N 12 . 34172 GNG 13 . SING N9 C8 yes N 13 . 34172 GNG 14 . SING N9 C4 yes N 14 . 34172 GNG 15 . DOUB C8 N7 yes N 15 . 34172 GNG 16 . SING C8 H8 no N 16 . 34172 GNG 17 . SING N7 C5 yes N 17 . 34172 GNG 18 . DOUB C5 C4 yes N 18 . 34172 GNG 19 . SING C5 C6 no N 19 . 34172 GNG 20 . SING C4 N3 no N 20 . 34172 GNG 21 . SING N3 C2 no N 21 . 34172 GNG 22 . SING N3 HN3 no N 22 . 34172 GNG 23 . DOUB C2 N1 no N 23 . 34172 GNG 24 . SING C2 N2 no N 24 . 34172 GNG 25 . SING N1 C6 no N 25 . 34172 GNG 26 . DOUB C6 O6 no N 26 . 34172 GNG 27 . SING N2 HN21 no N 27 . 34172 GNG 28 . SING N2 HN22 no N 28 . 34172 GNG 29 . SING C2' C3' no N 29 . 34172 GNG 30 . SING C2' H2'1 no N 30 . 34172 GNG 31 . SING C2' H2'2 no N 31 . 34172 GNG 32 . SING C3' O3' no N 32 . 34172 GNG 33 . SING C3' H3' no N 33 . 34172 GNG 34 . SING O3' H1 no N 34 . 34172 GNG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34172 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM [U-99% 13C; U-99% 15N] Engineered region2 of sigmaE from E. coli in which the loop L3 was replaced by the loop L3 of Bacillus subtilis sigmaW, 1 mM DNA (5'-D(*GP*TP*AP*AP*AP*A)-3'), 10 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O. ; _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 "DNA (5'-D(*GP*TP*AP*AP*AP*A)-3')" 'natural abundance' . . 2 $entity_2 . . 1 . . mM . . . . 34172 1 2 'engineered region 2 of sigmaE' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 34172 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 34172 1 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 34172 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34172 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM [U-99% 13C; U-99% 15N] Engineered region2 of sigmaE from E. coli in which the loop L3 was replaced by the loop L3 of Bacillus subtilis sigmaW, 1 mM DNA (5'-D(*GP*TP*AP*AP*AP*A)-3'), 10 mM sodium phosphate, 50 mM sodium chloride, 100% D2O. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 "DNA (5'-D(*GP*TP*AP*AP*AP*A)-3')" 'natural abundance' . . 2 $entity_2 . . 1 . . mM . . . . 34172 2 2 'engineered region 2 of sigmaE' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 34172 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 34172 2 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 34172 2 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 34172 _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' 60 . mM 34172 1 pH 6.5 . pH 34172 1 pressure 1 . atm 34172 1 temperature 303 . K 34172 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34172 _Software.ID 1 _Software.Type . _Software.Name AMBER _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34172 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34172 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34172 _Software.ID 2 _Software.Type . _Software.Name CANDID _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Herrmann, Guntert and Wuthrich' . . 34172 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 34172 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34172 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34172 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34172 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34172 _Software.ID 4 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34172 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34172 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34172 _Software.ID 5 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34172 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 34172 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34172 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34172 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 34172 _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 NMR_spectrometer_1 Bruker AvanceIII . 900 . . . 34172 1 2 NMR_spectrometer_2 Bruker AvanceIII . 700 . . . 34172 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 34172 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34172 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34172 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34172 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34172 1 5 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34172 1 6 '2D 1H-1H NOESY f2f' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34172 1 7 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34172 1 8 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34172 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34172 1 10 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34172 1 11 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34172 1 12 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34172 1 13 '2D 1H-1H NOESY f1ff2f' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34172 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34172 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34172 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34172 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34172 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34172 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCACB' . . . 34172 1 2 '3D CBCA(CO)NH' . . . 34172 1 3 '3D HNCO' . . . 34172 1 4 '2D 1H-15N HSQC' . . . 34172 1 5 '2D 1H-13C HSQC aliphatic' . . . 34172 1 6 '2D 1H-1H NOESY f2f' . . . 34172 1 7 '3D C(CO)NH' . . . 34172 1 8 '3D H(CCO)NH' . . . 34172 1 9 '3D 1H-15N NOESY' . . . 34172 1 10 '3D 1H-13C NOESY aromatic' . . . 34172 1 11 '3D 1H-13C NOESY aliphatic' . . . 34172 1 12 '2D 1H-13C HSQC aromatic' . . . 34172 1 13 '2D 1H-1H NOESY f1ff2f' . . . 34172 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 4 4 GLN H H 1 8.481 0.050 . . . . . . A 4 GLN H . 34172 1 2 . 1 1 4 4 GLN HA H 1 4.304 0.050 . . . . . . A 4 GLN HA . 34172 1 3 . 1 1 4 4 GLN HB2 H 1 1.934 0.050 . . . . . . A 4 GLN HB2 . 34172 1 4 . 1 1 4 4 GLN HB3 H 1 2.018 0.050 . . . . . . A 4 GLN HB3 . 34172 1 5 . 1 1 4 4 GLN HG2 H 1 2.334 0.050 . . . . . . A 4 GLN HG2 . 34172 1 6 . 1 1 4 4 GLN HG3 H 1 2.334 0.050 . . . . . . A 4 GLN HG3 . 34172 1 7 . 1 1 4 4 GLN HE21 H 1 7.441 0.050 . . . . . . A 4 GLN HE21 . 34172 1 8 . 1 1 4 4 GLN HE22 H 1 6.810 0.050 . . . . . . A 4 GLN HE22 . 34172 1 9 . 1 1 4 4 GLN CA C 13 55.621 0.050 . . . . . . A 4 GLN CA . 34172 1 10 . 1 1 4 4 GLN CB C 13 29.244 0.050 . . . . . . A 4 GLN CB . 34172 1 11 . 1 1 4 4 GLN CG C 13 33.648 0.050 . . . . . . A 4 GLN CG . 34172 1 12 . 1 1 4 4 GLN N N 15 121.538 0.050 . . . . . . A 4 GLN N . 34172 1 13 . 1 1 4 4 GLN NE2 N 15 112.398 0.050 . . . . . . A 4 GLN NE2 . 34172 1 14 . 1 1 5 5 LEU H H 1 8.504 0.050 . . . . . . A 5 LEU H . 34172 1 15 . 1 1 5 5 LEU HA H 1 4.540 0.050 . . . . . . A 5 LEU HA . 34172 1 16 . 1 1 5 5 LEU HB2 H 1 1.326 0.050 . . . . . . A 5 LEU HB2 . 34172 1 17 . 1 1 5 5 LEU HB3 H 1 1.655 0.050 . . . . . . A 5 LEU HB3 . 34172 1 18 . 1 1 5 5 LEU HG H 1 1.590 0.050 . . . . . . A 5 LEU HG . 34172 1 19 . 1 1 5 5 LEU HD11 H 1 0.818 0.050 . . . . . . A 5 LEU HD11 . 34172 1 20 . 1 1 5 5 LEU HD12 H 1 0.818 0.050 . . . . . . A 5 LEU HD12 . 34172 1 21 . 1 1 5 5 LEU HD13 H 1 0.818 0.050 . . . . . . A 5 LEU HD13 . 34172 1 22 . 1 1 5 5 LEU HD21 H 1 0.851 0.050 . . . . . . A 5 LEU HD21 . 34172 1 23 . 1 1 5 5 LEU HD22 H 1 0.851 0.050 . . . . . . A 5 LEU HD22 . 34172 1 24 . 1 1 5 5 LEU HD23 H 1 0.851 0.050 . . . . . . A 5 LEU HD23 . 34172 1 25 . 1 1 5 5 LEU C C 13 177.316 0.050 . . . . . . A 5 LEU C . 34172 1 26 . 1 1 5 5 LEU CA C 13 53.758 0.050 . . . . . . A 5 LEU CA . 34172 1 27 . 1 1 5 5 LEU CB C 13 41.699 0.050 . . . . . . A 5 LEU CB . 34172 1 28 . 1 1 5 5 LEU CG C 13 26.793 0.050 . . . . . . A 5 LEU CG . 34172 1 29 . 1 1 5 5 LEU CD1 C 13 23.342 0.050 . . . . . . A 5 LEU CD1 . 34172 1 30 . 1 1 5 5 LEU CD2 C 13 25.390 0.050 . . . . . . A 5 LEU CD2 . 34172 1 31 . 1 1 5 5 LEU N N 15 124.130 0.050 . . . . . . A 5 LEU N . 34172 1 32 . 1 1 6 6 THR H H 1 7.923 0.050 . . . . . . A 6 THR H . 34172 1 33 . 1 1 6 6 THR HA H 1 4.329 0.050 . . . . . . A 6 THR HA . 34172 1 34 . 1 1 6 6 THR HB H 1 4.761 0.050 . . . . . . A 6 THR HB . 34172 1 35 . 1 1 6 6 THR HG21 H 1 1.372 0.050 . . . . . . A 6 THR HG21 . 34172 1 36 . 1 1 6 6 THR HG22 H 1 1.372 0.050 . . . . . . A 6 THR HG22 . 34172 1 37 . 1 1 6 6 THR HG23 H 1 1.372 0.050 . . . . . . A 6 THR HG23 . 34172 1 38 . 1 1 6 6 THR C C 13 174.693 0.050 . . . . . . A 6 THR C . 34172 1 39 . 1 1 6 6 THR CA C 13 61.177 0.050 . . . . . . A 6 THR CA . 34172 1 40 . 1 1 6 6 THR CB C 13 70.504 0.050 . . . . . . A 6 THR CB . 34172 1 41 . 1 1 6 6 THR CG2 C 13 22.238 0.050 . . . . . . A 6 THR CG2 . 34172 1 42 . 1 1 6 6 THR N N 15 114.512 0.050 . . . . . . A 6 THR N . 34172 1 43 . 1 1 7 7 ASP H H 1 8.975 0.050 . . . . . . A 7 ASP H . 34172 1 44 . 1 1 7 7 ASP HA H 1 4.095 0.050 . . . . . . A 7 ASP HA . 34172 1 45 . 1 1 7 7 ASP HB2 H 1 2.353 0.050 . . . . . . A 7 ASP HB2 . 34172 1 46 . 1 1 7 7 ASP HB3 H 1 2.788 0.050 . . . . . . A 7 ASP HB3 . 34172 1 47 . 1 1 7 7 ASP C C 13 177.463 0.050 . . . . . . A 7 ASP C . 34172 1 48 . 1 1 7 7 ASP CA C 13 57.678 0.050 . . . . . . A 7 ASP CA . 34172 1 49 . 1 1 7 7 ASP CB C 13 39.561 0.050 . . . . . . A 7 ASP CB . 34172 1 50 . 1 1 7 7 ASP N N 15 120.629 0.050 . . . . . . A 7 ASP N . 34172 1 51 . 1 1 8 8 GLN H H 1 8.437 0.050 . . . . . . A 8 GLN H . 34172 1 52 . 1 1 8 8 GLN HA H 1 3.811 0.050 . . . . . . A 8 GLN HA . 34172 1 53 . 1 1 8 8 GLN HB2 H 1 2.030 0.050 . . . . . . A 8 GLN HB2 . 34172 1 54 . 1 1 8 8 GLN HB3 H 1 2.234 0.050 . . . . . . A 8 GLN HB3 . 34172 1 55 . 1 1 8 8 GLN HG2 H 1 2.488 0.050 . . . . . . A 8 GLN HG2 . 34172 1 56 . 1 1 8 8 GLN HG3 H 1 2.613 0.050 . . . . . . A 8 GLN HG3 . 34172 1 57 . 1 1 8 8 GLN HE21 H 1 7.623 0.050 . . . . . . A 8 GLN HE21 . 34172 1 58 . 1 1 8 8 GLN HE22 H 1 6.893 0.050 . . . . . . A 8 GLN HE22 . 34172 1 59 . 1 1 8 8 GLN C C 13 177.693 0.050 . . . . . . A 8 GLN C . 34172 1 60 . 1 1 8 8 GLN CA C 13 60.325 0.050 . . . . . . A 8 GLN CA . 34172 1 61 . 1 1 8 8 GLN CB C 13 28.323 0.050 . . . . . . A 8 GLN CB . 34172 1 62 . 1 1 8 8 GLN CG C 13 34.441 0.050 . . . . . . A 8 GLN CG . 34172 1 63 . 1 1 8 8 GLN N N 15 116.233 0.050 . . . . . . A 8 GLN N . 34172 1 64 . 1 1 8 8 GLN NE2 N 15 111.855 0.050 . . . . . . A 8 GLN NE2 . 34172 1 65 . 1 1 9 9 VAL H H 1 7.415 0.050 . . . . . . A 9 VAL H . 34172 1 66 . 1 1 9 9 VAL HA H 1 3.750 0.050 . . . . . . A 9 VAL HA . 34172 1 67 . 1 1 9 9 VAL HB H 1 2.124 0.050 . . . . . . A 9 VAL HB . 34172 1 68 . 1 1 9 9 VAL HG11 H 1 1.076 0.050 . . . . . . A 9 VAL HG11 . 34172 1 69 . 1 1 9 9 VAL HG12 H 1 1.076 0.050 . . . . . . A 9 VAL HG12 . 34172 1 70 . 1 1 9 9 VAL HG13 H 1 1.076 0.050 . . . . . . A 9 VAL HG13 . 34172 1 71 . 1 1 9 9 VAL HG21 H 1 0.943 0.050 . . . . . . A 9 VAL HG21 . 34172 1 72 . 1 1 9 9 VAL HG22 H 1 0.943 0.050 . . . . . . A 9 VAL HG22 . 34172 1 73 . 1 1 9 9 VAL HG23 H 1 0.943 0.050 . . . . . . A 9 VAL HG23 . 34172 1 74 . 1 1 9 9 VAL C C 13 178.676 0.050 . . . . . . A 9 VAL C . 34172 1 75 . 1 1 9 9 VAL CA C 13 66.079 0.050 . . . . . . A 9 VAL CA . 34172 1 76 . 1 1 9 9 VAL CB C 13 31.446 0.050 . . . . . . A 9 VAL CB . 34172 1 77 . 1 1 9 9 VAL CG1 C 13 23.416 0.050 . . . . . . A 9 VAL CG1 . 34172 1 78 . 1 1 9 9 VAL CG2 C 13 21.345 0.050 . . . . . . A 9 VAL CG2 . 34172 1 79 . 1 1 9 9 VAL N N 15 119.862 0.050 . . . . . . A 9 VAL N . 34172 1 80 . 1 1 10 10 LEU H H 1 7.704 0.050 . . . . . . A 10 LEU H . 34172 1 81 . 1 1 10 10 LEU HA H 1 3.913 0.050 . . . . . . A 10 LEU HA . 34172 1 82 . 1 1 10 10 LEU HB2 H 1 1.128 0.050 . . . . . . A 10 LEU HB2 . 34172 1 83 . 1 1 10 10 LEU HB3 H 1 1.979 0.050 . . . . . . A 10 LEU HB3 . 34172 1 84 . 1 1 10 10 LEU HG H 1 1.699 0.050 . . . . . . A 10 LEU HG . 34172 1 85 . 1 1 10 10 LEU HD11 H 1 0.873 0.050 . . . . . . A 10 LEU HD11 . 34172 1 86 . 1 1 10 10 LEU HD12 H 1 0.873 0.050 . . . . . . A 10 LEU HD12 . 34172 1 87 . 1 1 10 10 LEU HD13 H 1 0.873 0.050 . . . . . . A 10 LEU HD13 . 34172 1 88 . 1 1 10 10 LEU HD21 H 1 0.729 0.050 . . . . . . A 10 LEU HD21 . 34172 1 89 . 1 1 10 10 LEU HD22 H 1 0.729 0.050 . . . . . . A 10 LEU HD22 . 34172 1 90 . 1 1 10 10 LEU HD23 H 1 0.729 0.050 . . . . . . A 10 LEU HD23 . 34172 1 91 . 1 1 10 10 LEU C C 13 178.463 0.050 . . . . . . A 10 LEU C . 34172 1 92 . 1 1 10 10 LEU CA C 13 57.867 0.050 . . . . . . A 10 LEU CA . 34172 1 93 . 1 1 10 10 LEU CB C 13 41.101 0.050 . . . . . . A 10 LEU CB . 34172 1 94 . 1 1 10 10 LEU CG C 13 26.858 0.050 . . . . . . A 10 LEU CG . 34172 1 95 . 1 1 10 10 LEU CD1 C 13 25.075 0.050 . . . . . . A 10 LEU CD1 . 34172 1 96 . 1 1 10 10 LEU CD2 C 13 24.975 0.050 . . . . . . A 10 LEU CD2 . 34172 1 97 . 1 1 10 10 LEU N N 15 119.318 0.050 . . . . . . A 10 LEU N . 34172 1 98 . 1 1 11 11 VAL H H 1 8.674 0.050 . . . . . . A 11 VAL H . 34172 1 99 . 1 1 11 11 VAL HA H 1 3.170 0.050 . . . . . . A 11 VAL HA . 34172 1 100 . 1 1 11 11 VAL HB H 1 1.993 0.050 . . . . . . A 11 VAL HB . 34172 1 101 . 1 1 11 11 VAL HG11 H 1 0.788 0.050 . . . . . . A 11 VAL HG11 . 34172 1 102 . 1 1 11 11 VAL HG12 H 1 0.788 0.050 . . . . . . A 11 VAL HG12 . 34172 1 103 . 1 1 11 11 VAL HG13 H 1 0.788 0.050 . . . . . . A 11 VAL HG13 . 34172 1 104 . 1 1 11 11 VAL HG21 H 1 0.437 0.050 . . . . . . A 11 VAL HG21 . 34172 1 105 . 1 1 11 11 VAL HG22 H 1 0.437 0.050 . . . . . . A 11 VAL HG22 . 34172 1 106 . 1 1 11 11 VAL HG23 H 1 0.437 0.050 . . . . . . A 11 VAL HG23 . 34172 1 107 . 1 1 11 11 VAL C C 13 177.611 0.050 . . . . . . A 11 VAL C . 34172 1 108 . 1 1 11 11 VAL CA C 13 67.602 0.050 . . . . . . A 11 VAL CA . 34172 1 109 . 1 1 11 11 VAL CB C 13 31.257 0.050 . . . . . . A 11 VAL CB . 34172 1 110 . 1 1 11 11 VAL CG1 C 13 21.999 0.050 . . . . . . A 11 VAL CG1 . 34172 1 111 . 1 1 11 11 VAL CG2 C 13 23.835 0.050 . . . . . . A 11 VAL CG2 . 34172 1 112 . 1 1 11 11 VAL N N 15 118.970 0.050 . . . . . . A 11 VAL N . 34172 1 113 . 1 1 12 12 GLU H H 1 8.018 0.050 . . . . . . A 12 GLU H . 34172 1 114 . 1 1 12 12 GLU HA H 1 4.002 0.050 . . . . . . A 12 GLU HA . 34172 1 115 . 1 1 12 12 GLU HB2 H 1 2.129 0.050 . . . . . . A 12 GLU HB2 . 34172 1 116 . 1 1 12 12 GLU HB3 H 1 2.153 0.050 . . . . . . A 12 GLU HB3 . 34172 1 117 . 1 1 12 12 GLU HG2 H 1 2.166 0.050 . . . . . . A 12 GLU HG2 . 34172 1 118 . 1 1 12 12 GLU HG3 H 1 2.451 0.050 . . . . . . A 12 GLU HG3 . 34172 1 119 . 1 1 12 12 GLU C C 13 178.938 0.050 . . . . . . A 12 GLU C . 34172 1 120 . 1 1 12 12 GLU CA C 13 59.902 0.050 . . . . . . A 12 GLU CA . 34172 1 121 . 1 1 12 12 GLU CB C 13 29.482 0.050 . . . . . . A 12 GLU CB . 34172 1 122 . 1 1 12 12 GLU CG C 13 36.945 0.050 . . . . . . A 12 GLU CG . 34172 1 123 . 1 1 12 12 GLU N N 15 119.504 0.050 . . . . . . A 12 GLU N . 34172 1 124 . 1 1 13 13 ARG H H 1 7.895 0.050 . . . . . . A 13 ARG H . 34172 1 125 . 1 1 13 13 ARG HA H 1 4.002 0.050 . . . . . . A 13 ARG HA . 34172 1 126 . 1 1 13 13 ARG HB2 H 1 1.730 0.050 . . . . . . A 13 ARG HB2 . 34172 1 127 . 1 1 13 13 ARG HB3 H 1 2.124 0.050 . . . . . . A 13 ARG HB3 . 34172 1 128 . 1 1 13 13 ARG HG2 H 1 1.995 0.050 . . . . . . A 13 ARG HG2 . 34172 1 129 . 1 1 13 13 ARG HG3 H 1 1.994 0.050 . . . . . . A 13 ARG HG3 . 34172 1 130 . 1 1 13 13 ARG HD2 H 1 3.060 0.050 . . . . . . A 13 ARG HD2 . 34172 1 131 . 1 1 13 13 ARG HD3 H 1 3.070 0.050 . . . . . . A 13 ARG HD3 . 34172 1 132 . 1 1 13 13 ARG C C 13 179.627 0.050 . . . . . . A 13 ARG C . 34172 1 133 . 1 1 13 13 ARG CA C 13 59.912 0.050 . . . . . . A 13 ARG CA . 34172 1 134 . 1 1 13 13 ARG CB C 13 27.589 0.050 . . . . . . A 13 ARG CB . 34172 1 135 . 1 1 13 13 ARG CG C 13 28.036 0.050 . . . . . . A 13 ARG CG . 34172 1 136 . 1 1 13 13 ARG CD C 13 44.157 0.050 . . . . . . A 13 ARG CD . 34172 1 137 . 1 1 13 13 ARG N N 15 116.933 0.050 . . . . . . A 13 ARG N . 34172 1 138 . 1 1 14 14 VAL H H 1 8.371 0.050 . . . . . . A 14 VAL H . 34172 1 139 . 1 1 14 14 VAL HA H 1 3.734 0.050 . . . . . . A 14 VAL HA . 34172 1 140 . 1 1 14 14 VAL HB H 1 2.300 0.050 . . . . . . A 14 VAL HB . 34172 1 141 . 1 1 14 14 VAL HG11 H 1 1.279 0.050 . . . . . . A 14 VAL HG11 . 34172 1 142 . 1 1 14 14 VAL HG12 H 1 1.279 0.050 . . . . . . A 14 VAL HG12 . 34172 1 143 . 1 1 14 14 VAL HG13 H 1 1.279 0.050 . . . . . . A 14 VAL HG13 . 34172 1 144 . 1 1 14 14 VAL HG21 H 1 1.015 0.050 . . . . . . A 14 VAL HG21 . 34172 1 145 . 1 1 14 14 VAL HG22 H 1 1.015 0.050 . . . . . . A 14 VAL HG22 . 34172 1 146 . 1 1 14 14 VAL HG23 H 1 1.015 0.050 . . . . . . A 14 VAL HG23 . 34172 1 147 . 1 1 14 14 VAL C C 13 180.660 0.050 . . . . . . A 14 VAL C . 34172 1 148 . 1 1 14 14 VAL CA C 13 66.413 0.050 . . . . . . A 14 VAL CA . 34172 1 149 . 1 1 14 14 VAL CB C 13 31.447 0.050 . . . . . . A 14 VAL CB . 34172 1 150 . 1 1 14 14 VAL CG1 C 13 23.826 0.050 . . . . . . A 14 VAL CG1 . 34172 1 151 . 1 1 14 14 VAL CG2 C 13 23.332 0.050 . . . . . . A 14 VAL CG2 . 34172 1 152 . 1 1 14 14 VAL N N 15 121.763 0.050 . . . . . . A 14 VAL N . 34172 1 153 . 1 1 15 15 GLN H H 1 8.654 0.050 . . . . . . A 15 GLN H . 34172 1 154 . 1 1 15 15 GLN HA H 1 4.043 0.050 . . . . . . A 15 GLN HA . 34172 1 155 . 1 1 15 15 GLN HB2 H 1 2.003 0.050 . . . . . . A 15 GLN HB2 . 34172 1 156 . 1 1 15 15 GLN HB3 H 1 2.395 0.050 . . . . . . A 15 GLN HB3 . 34172 1 157 . 1 1 15 15 GLN HG2 H 1 2.182 0.050 . . . . . . A 15 GLN HG2 . 34172 1 158 . 1 1 15 15 GLN HG3 H 1 2.602 0.050 . . . . . . A 15 GLN HG3 . 34172 1 159 . 1 1 15 15 GLN HE21 H 1 7.287 0.050 . . . . . . A 15 GLN HE21 . 34172 1 160 . 1 1 15 15 GLN HE22 H 1 6.466 0.050 . . . . . . A 15 GLN HE22 . 34172 1 161 . 1 1 15 15 GLN C C 13 178.053 0.050 . . . . . . A 15 GLN C . 34172 1 162 . 1 1 15 15 GLN CA C 13 58.712 0.050 . . . . . . A 15 GLN CA . 34172 1 163 . 1 1 15 15 GLN CB C 13 28.180 0.050 . . . . . . A 15 GLN CB . 34172 1 164 . 1 1 15 15 GLN CG C 13 34.466 0.050 . . . . . . A 15 GLN CG . 34172 1 165 . 1 1 15 15 GLN N N 15 120.400 0.050 . . . . . . A 15 GLN N . 34172 1 166 . 1 1 15 15 GLN NE2 N 15 108.461 0.050 . . . . . . A 15 GLN NE2 . 34172 1 167 . 1 1 16 16 LYS H H 1 7.617 0.050 . . . . . . A 16 LYS H . 34172 1 168 . 1 1 16 16 LYS HA H 1 4.363 0.050 . . . . . . A 16 LYS HA . 34172 1 169 . 1 1 16 16 LYS HB2 H 1 1.872 0.050 . . . . . . A 16 LYS HB2 . 34172 1 170 . 1 1 16 16 LYS HB3 H 1 2.130 0.050 . . . . . . A 16 LYS HB3 . 34172 1 171 . 1 1 16 16 LYS HG2 H 1 1.493 0.050 . . . . . . A 16 LYS HG2 . 34172 1 172 . 1 1 16 16 LYS HG3 H 1 1.661 0.050 . . . . . . A 16 LYS HG3 . 34172 1 173 . 1 1 16 16 LYS HD2 H 1 1.632 0.050 . . . . . . A 16 LYS HD2 . 34172 1 174 . 1 1 16 16 LYS HD3 H 1 1.677 0.050 . . . . . . A 16 LYS HD3 . 34172 1 175 . 1 1 16 16 LYS HE2 H 1 2.967 0.050 . . . . . . A 16 LYS HE2 . 34172 1 176 . 1 1 16 16 LYS HE3 H 1 2.967 0.050 . . . . . . A 16 LYS HE3 . 34172 1 177 . 1 1 16 16 LYS C C 13 176.726 0.050 . . . . . . A 16 LYS C . 34172 1 178 . 1 1 16 16 LYS CA C 13 56.452 0.050 . . . . . . A 16 LYS CA . 34172 1 179 . 1 1 16 16 LYS CB C 13 32.354 0.050 . . . . . . A 16 LYS CB . 34172 1 180 . 1 1 16 16 LYS CG C 13 25.555 0.050 . . . . . . A 16 LYS CG . 34172 1 181 . 1 1 16 16 LYS CD C 13 29.037 0.050 . . . . . . A 16 LYS CD . 34172 1 182 . 1 1 16 16 LYS CE C 13 42.295 0.050 . . . . . . A 16 LYS CE . 34172 1 183 . 1 1 16 16 LYS N N 15 116.916 0.050 . . . . . . A 16 LYS N . 34172 1 184 . 1 1 17 17 GLY H H 1 7.924 0.050 . . . . . . A 17 GLY H . 34172 1 185 . 1 1 17 17 GLY HA2 H 1 4.455 0.050 . . . . . . A 17 GLY HA2 . 34172 1 186 . 1 1 17 17 GLY HA3 H 1 3.746 0.050 . . . . . . A 17 GLY HA3 . 34172 1 187 . 1 1 17 17 GLY C C 13 174.283 0.050 . . . . . . A 17 GLY C . 34172 1 188 . 1 1 17 17 GLY CA C 13 45.449 0.050 . . . . . . A 17 GLY CA . 34172 1 189 . 1 1 17 17 GLY N N 15 107.035 0.050 . . . . . . A 17 GLY N . 34172 1 190 . 1 1 18 18 ASP H H 1 8.185 0.050 . . . . . . A 18 ASP H . 34172 1 191 . 1 1 18 18 ASP HA H 1 4.731 0.050 . . . . . . A 18 ASP HA . 34172 1 192 . 1 1 18 18 ASP HB2 H 1 2.456 0.050 . . . . . . A 18 ASP HB2 . 34172 1 193 . 1 1 18 18 ASP HB3 H 1 2.718 0.050 . . . . . . A 18 ASP HB3 . 34172 1 194 . 1 1 18 18 ASP C C 13 175.988 0.050 . . . . . . A 18 ASP C . 34172 1 195 . 1 1 18 18 ASP CA C 13 53.264 0.050 . . . . . . A 18 ASP CA . 34172 1 196 . 1 1 18 18 ASP CB C 13 40.904 0.050 . . . . . . A 18 ASP CB . 34172 1 197 . 1 1 18 18 ASP N N 15 121.418 0.050 . . . . . . A 18 ASP N . 34172 1 198 . 1 1 19 19 GLN H H 1 8.448 0.050 . . . . . . A 19 GLN H . 34172 1 199 . 1 1 19 19 GLN HA H 1 4.135 0.050 . . . . . . A 19 GLN HA . 34172 1 200 . 1 1 19 19 GLN HB2 H 1 2.095 0.050 . . . . . . A 19 GLN HB2 . 34172 1 201 . 1 1 19 19 GLN HB3 H 1 2.230 0.050 . . . . . . A 19 GLN HB3 . 34172 1 202 . 1 1 19 19 GLN HG2 H 1 2.466 0.050 . . . . . . A 19 GLN HG2 . 34172 1 203 . 1 1 19 19 GLN HG3 H 1 2.466 0.050 . . . . . . A 19 GLN HG3 . 34172 1 204 . 1 1 19 19 GLN HE21 H 1 6.732 0.050 . . . . . . A 19 GLN HE21 . 34172 1 205 . 1 1 19 19 GLN HE22 H 1 7.336 0.050 . . . . . . A 19 GLN HE22 . 34172 1 206 . 1 1 19 19 GLN C C 13 178.791 0.050 . . . . . . A 19 GLN C . 34172 1 207 . 1 1 19 19 GLN CA C 13 58.771 0.050 . . . . . . A 19 GLN CA . 34172 1 208 . 1 1 19 19 GLN CB C 13 28.593 0.050 . . . . . . A 19 GLN CB . 34172 1 209 . 1 1 19 19 GLN CG C 13 33.914 0.050 . . . . . . A 19 GLN CG . 34172 1 210 . 1 1 19 19 GLN N N 15 125.071 0.050 . . . . . . A 19 GLN N . 34172 1 211 . 1 1 19 19 GLN NE2 N 15 111.511 0.050 . . . . . . A 19 GLN NE2 . 34172 1 212 . 1 1 20 20 LYS H H 1 8.324 0.050 . . . . . . A 20 LYS H . 34172 1 213 . 1 1 20 20 LYS HA H 1 4.135 0.050 . . . . . . A 20 LYS HA . 34172 1 214 . 1 1 20 20 LYS HB2 H 1 1.864 0.050 . . . . . . A 20 LYS HB2 . 34172 1 215 . 1 1 20 20 LYS HB3 H 1 1.988 0.050 . . . . . . A 20 LYS HB3 . 34172 1 216 . 1 1 20 20 LYS HG2 H 1 1.445 0.050 . . . . . . A 20 LYS HG2 . 34172 1 217 . 1 1 20 20 LYS HG3 H 1 1.538 0.050 . . . . . . A 20 LYS HG3 . 34172 1 218 . 1 1 20 20 LYS HD2 H 1 1.694 0.050 . . . . . . A 20 LYS HD2 . 34172 1 219 . 1 1 20 20 LYS HD3 H 1 1.694 0.050 . . . . . . A 20 LYS HD3 . 34172 1 220 . 1 1 20 20 LYS HE2 H 1 2.987 0.050 . . . . . . A 20 LYS HE2 . 34172 1 221 . 1 1 20 20 LYS HE3 H 1 2.987 0.050 . . . . . . A 20 LYS HE3 . 34172 1 222 . 1 1 20 20 LYS C C 13 179.234 0.050 . . . . . . A 20 LYS C . 34172 1 223 . 1 1 20 20 LYS CA C 13 58.715 0.050 . . . . . . A 20 LYS CA . 34172 1 224 . 1 1 20 20 LYS CB C 13 31.580 0.050 . . . . . . A 20 LYS CB . 34172 1 225 . 1 1 20 20 LYS CG C 13 25.288 0.050 . . . . . . A 20 LYS CG . 34172 1 226 . 1 1 20 20 LYS CD C 13 28.979 0.050 . . . . . . A 20 LYS CD . 34172 1 227 . 1 1 20 20 LYS CE C 13 42.091 0.050 . . . . . . A 20 LYS CE . 34172 1 228 . 1 1 20 20 LYS N N 15 119.292 0.050 . . . . . . A 20 LYS N . 34172 1 229 . 1 1 21 21 ALA H H 1 7.486 0.050 . . . . . . A 21 ALA H . 34172 1 230 . 1 1 21 21 ALA HA H 1 3.993 0.050 . . . . . . A 21 ALA HA . 34172 1 231 . 1 1 21 21 ALA HB1 H 1 1.458 0.050 . . . . . . A 21 ALA HB1 . 34172 1 232 . 1 1 21 21 ALA HB2 H 1 1.458 0.050 . . . . . . A 21 ALA HB2 . 34172 1 233 . 1 1 21 21 ALA HB3 H 1 1.458 0.050 . . . . . . A 21 ALA HB3 . 34172 1 234 . 1 1 21 21 ALA C C 13 178.430 0.050 . . . . . . A 21 ALA C . 34172 1 235 . 1 1 21 21 ALA CA C 13 54.499 0.050 . . . . . . A 21 ALA CA . 34172 1 236 . 1 1 21 21 ALA CB C 13 18.759 0.050 . . . . . . A 21 ALA CB . 34172 1 237 . 1 1 21 21 ALA N N 15 121.611 0.050 . . . . . . A 21 ALA N . 34172 1 238 . 1 1 22 22 PHE H H 1 7.755 0.050 . . . . . . A 22 PHE H . 34172 1 239 . 1 1 22 22 PHE HA H 1 4.033 0.050 . . . . . . A 22 PHE HA . 34172 1 240 . 1 1 22 22 PHE HB2 H 1 3.127 0.050 . . . . . . A 22 PHE HB2 . 34172 1 241 . 1 1 22 22 PHE HB3 H 1 3.268 0.050 . . . . . . A 22 PHE HB3 . 34172 1 242 . 1 1 22 22 PHE HD1 H 1 7.161 0.050 . . . . . . A 22 PHE HD1 . 34172 1 243 . 1 1 22 22 PHE HD2 H 1 7.161 0.050 . . . . . . A 22 PHE HD2 . 34172 1 244 . 1 1 22 22 PHE HE1 H 1 7.289 0.050 . . . . . . A 22 PHE HE1 . 34172 1 245 . 1 1 22 22 PHE HE2 H 1 7.289 0.050 . . . . . . A 22 PHE HE2 . 34172 1 246 . 1 1 22 22 PHE HZ H 1 7.704 0.050 . . . . . . A 22 PHE HZ . 34172 1 247 . 1 1 22 22 PHE C C 13 176.906 0.050 . . . . . . A 22 PHE C . 34172 1 248 . 1 1 22 22 PHE CA C 13 61.871 0.050 . . . . . . A 22 PHE CA . 34172 1 249 . 1 1 22 22 PHE CB C 13 38.304 0.050 . . . . . . A 22 PHE CB . 34172 1 250 . 1 1 22 22 PHE CD1 C 13 132.236 0.050 . . . . . . A 22 PHE CD1 . 34172 1 251 . 1 1 22 22 PHE CE1 C 13 130.904 0.050 . . . . . . A 22 PHE CE1 . 34172 1 252 . 1 1 22 22 PHE CZ C 13 129.729 0.050 . . . . . . A 22 PHE CZ . 34172 1 253 . 1 1 22 22 PHE N N 15 117.482 0.050 . . . . . . A 22 PHE N . 34172 1 254 . 1 1 23 23 ASN H H 1 7.729 0.050 . . . . . . A 23 ASN H . 34172 1 255 . 1 1 23 23 ASN HA H 1 4.164 0.050 . . . . . . A 23 ASN HA . 34172 1 256 . 1 1 23 23 ASN HB2 H 1 2.747 0.050 . . . . . . A 23 ASN HB2 . 34172 1 257 . 1 1 23 23 ASN HB3 H 1 2.863 0.050 . . . . . . A 23 ASN HB3 . 34172 1 258 . 1 1 23 23 ASN HD21 H 1 7.551 0.050 . . . . . . A 23 ASN HD21 . 34172 1 259 . 1 1 23 23 ASN HD22 H 1 6.940 0.050 . . . . . . A 23 ASN HD22 . 34172 1 260 . 1 1 23 23 ASN C C 13 177.135 0.050 . . . . . . A 23 ASN C . 34172 1 261 . 1 1 23 23 ASN CA C 13 56.400 0.050 . . . . . . A 23 ASN CA . 34172 1 262 . 1 1 23 23 ASN CB C 13 38.043 0.050 . . . . . . A 23 ASN CB . 34172 1 263 . 1 1 23 23 ASN N N 15 115.807 0.050 . . . . . . A 23 ASN N . 34172 1 264 . 1 1 23 23 ASN ND2 N 15 111.820 0.050 . . . . . . A 23 ASN ND2 . 34172 1 265 . 1 1 24 24 LEU H H 1 7.388 0.050 . . . . . . A 24 LEU H . 34172 1 266 . 1 1 24 24 LEU HA H 1 4.016 0.050 . . . . . . A 24 LEU HA . 34172 1 267 . 1 1 24 24 LEU HB2 H 1 1.362 0.050 . . . . . . A 24 LEU HB2 . 34172 1 268 . 1 1 24 24 LEU HB3 H 1 2.013 0.050 . . . . . . A 24 LEU HB3 . 34172 1 269 . 1 1 24 24 LEU HG H 1 1.712 0.050 . . . . . . A 24 LEU HG . 34172 1 270 . 1 1 24 24 LEU HD11 H 1 0.871 0.050 . . . . . . A 24 LEU HD11 . 34172 1 271 . 1 1 24 24 LEU HD12 H 1 0.871 0.050 . . . . . . A 24 LEU HD12 . 34172 1 272 . 1 1 24 24 LEU HD13 H 1 0.871 0.050 . . . . . . A 24 LEU HD13 . 34172 1 273 . 1 1 24 24 LEU HD21 H 1 0.818 0.050 . . . . . . A 24 LEU HD21 . 34172 1 274 . 1 1 24 24 LEU HD22 H 1 0.818 0.050 . . . . . . A 24 LEU HD22 . 34172 1 275 . 1 1 24 24 LEU HD23 H 1 0.818 0.050 . . . . . . A 24 LEU HD23 . 34172 1 276 . 1 1 24 24 LEU C C 13 179.824 0.050 . . . . . . A 24 LEU C . 34172 1 277 . 1 1 24 24 LEU CA C 13 57.595 0.050 . . . . . . A 24 LEU CA . 34172 1 278 . 1 1 24 24 LEU CB C 13 41.375 0.050 . . . . . . A 24 LEU CB . 34172 1 279 . 1 1 24 24 LEU CG C 13 27.427 0.050 . . . . . . A 24 LEU CG . 34172 1 280 . 1 1 24 24 LEU CD1 C 13 25.176 0.050 . . . . . . A 24 LEU CD1 . 34172 1 281 . 1 1 24 24 LEU CD2 C 13 23.031 0.050 . . . . . . A 24 LEU CD2 . 34172 1 282 . 1 1 24 24 LEU N N 15 117.872 0.050 . . . . . . A 24 LEU N . 34172 1 283 . 1 1 25 25 LEU H H 1 7.102 0.050 . . . . . . A 25 LEU H . 34172 1 284 . 1 1 25 25 LEU HA H 1 3.969 0.050 . . . . . . A 25 LEU HA . 34172 1 285 . 1 1 25 25 LEU HB2 H 1 1.128 0.050 . . . . . . A 25 LEU HB2 . 34172 1 286 . 1 1 25 25 LEU HB3 H 1 1.807 0.050 . . . . . . A 25 LEU HB3 . 34172 1 287 . 1 1 25 25 LEU HG H 1 1.500 0.050 . . . . . . A 25 LEU HG . 34172 1 288 . 1 1 25 25 LEU HD11 H 1 0.584 0.050 . . . . . . A 25 LEU HD11 . 34172 1 289 . 1 1 25 25 LEU HD12 H 1 0.584 0.050 . . . . . . A 25 LEU HD12 . 34172 1 290 . 1 1 25 25 LEU HD13 H 1 0.584 0.050 . . . . . . A 25 LEU HD13 . 34172 1 291 . 1 1 25 25 LEU HD21 H 1 0.421 0.050 . . . . . . A 25 LEU HD21 . 34172 1 292 . 1 1 25 25 LEU HD22 H 1 0.421 0.050 . . . . . . A 25 LEU HD22 . 34172 1 293 . 1 1 25 25 LEU HD23 H 1 0.421 0.050 . . . . . . A 25 LEU HD23 . 34172 1 294 . 1 1 25 25 LEU C C 13 178.201 0.050 . . . . . . A 25 LEU C . 34172 1 295 . 1 1 25 25 LEU CA C 13 57.814 0.050 . . . . . . A 25 LEU CA . 34172 1 296 . 1 1 25 25 LEU CB C 13 41.507 0.050 . . . . . . A 25 LEU CB . 34172 1 297 . 1 1 25 25 LEU CG C 13 26.436 0.050 . . . . . . A 25 LEU CG . 34172 1 298 . 1 1 25 25 LEU CD1 C 13 23.197 0.050 . . . . . . A 25 LEU CD1 . 34172 1 299 . 1 1 25 25 LEU CD2 C 13 24.720 0.050 . . . . . . A 25 LEU CD2 . 34172 1 300 . 1 1 25 25 LEU N N 15 120.677 0.050 . . . . . . A 25 LEU N . 34172 1 301 . 1 1 26 26 VAL H H 1 7.533 0.050 . . . . . . A 26 VAL H . 34172 1 302 . 1 1 26 26 VAL HA H 1 2.878 0.050 . . . . . . A 26 VAL HA . 34172 1 303 . 1 1 26 26 VAL HB H 1 1.772 0.050 . . . . . . A 26 VAL HB . 34172 1 304 . 1 1 26 26 VAL HG11 H 1 0.140 0.050 . . . . . . A 26 VAL HG11 . 34172 1 305 . 1 1 26 26 VAL HG12 H 1 0.140 0.050 . . . . . . A 26 VAL HG12 . 34172 1 306 . 1 1 26 26 VAL HG13 H 1 0.140 0.050 . . . . . . A 26 VAL HG13 . 34172 1 307 . 1 1 26 26 VAL HG21 H 1 0.061 0.050 . . . . . . A 26 VAL HG21 . 34172 1 308 . 1 1 26 26 VAL HG22 H 1 0.061 0.050 . . . . . . A 26 VAL HG22 . 34172 1 309 . 1 1 26 26 VAL HG23 H 1 0.061 0.050 . . . . . . A 26 VAL HG23 . 34172 1 310 . 1 1 26 26 VAL C C 13 178.168 0.050 . . . . . . A 26 VAL C . 34172 1 311 . 1 1 26 26 VAL CA C 13 65.844 0.050 . . . . . . A 26 VAL CA . 34172 1 312 . 1 1 26 26 VAL CB C 13 30.653 0.050 . . . . . . A 26 VAL CB . 34172 1 313 . 1 1 26 26 VAL CG1 C 13 20.281 0.050 . . . . . . A 26 VAL CG1 . 34172 1 314 . 1 1 26 26 VAL CG2 C 13 21.900 0.050 . . . . . . A 26 VAL CG2 . 34172 1 315 . 1 1 26 26 VAL N N 15 119.758 0.050 . . . . . . A 26 VAL N . 34172 1 316 . 1 1 27 27 VAL H H 1 7.810 0.050 . . . . . . A 27 VAL H . 34172 1 317 . 1 1 27 27 VAL HA H 1 3.568 0.050 . . . . . . A 27 VAL HA . 34172 1 318 . 1 1 27 27 VAL HB H 1 1.993 0.050 . . . . . . A 27 VAL HB . 34172 1 319 . 1 1 27 27 VAL HG11 H 1 0.982 0.050 . . . . . . A 27 VAL HG11 . 34172 1 320 . 1 1 27 27 VAL HG12 H 1 0.982 0.050 . . . . . . A 27 VAL HG12 . 34172 1 321 . 1 1 27 27 VAL HG13 H 1 0.982 0.050 . . . . . . A 27 VAL HG13 . 34172 1 322 . 1 1 27 27 VAL HG21 H 1 0.904 0.050 . . . . . . A 27 VAL HG21 . 34172 1 323 . 1 1 27 27 VAL HG22 H 1 0.904 0.050 . . . . . . A 27 VAL HG22 . 34172 1 324 . 1 1 27 27 VAL HG23 H 1 0.904 0.050 . . . . . . A 27 VAL HG23 . 34172 1 325 . 1 1 27 27 VAL C C 13 178.693 0.050 . . . . . . A 27 VAL C . 34172 1 326 . 1 1 27 27 VAL CA C 13 65.993 0.050 . . . . . . A 27 VAL CA . 34172 1 327 . 1 1 27 27 VAL CB C 13 31.573 0.050 . . . . . . A 27 VAL CB . 34172 1 328 . 1 1 27 27 VAL CG1 C 13 22.423 0.050 . . . . . . A 27 VAL CG1 . 34172 1 329 . 1 1 27 27 VAL CG2 C 13 21.118 0.050 . . . . . . A 27 VAL CG2 . 34172 1 330 . 1 1 27 27 VAL N N 15 117.206 0.050 . . . . . . A 27 VAL N . 34172 1 331 . 1 1 28 28 ARG H H 1 7.569 0.050 . . . . . . A 28 ARG H . 34172 1 332 . 1 1 28 28 ARG HA H 1 3.931 0.050 . . . . . . A 28 ARG HA . 34172 1 333 . 1 1 28 28 ARG HB2 H 1 1.721 0.050 . . . . . . A 28 ARG HB2 . 34172 1 334 . 1 1 28 28 ARG HB3 H 1 1.969 0.050 . . . . . . A 28 ARG HB3 . 34172 1 335 . 1 1 28 28 ARG HG2 H 1 0.922 0.050 . . . . . . A 28 ARG HG2 . 34172 1 336 . 1 1 28 28 ARG HG3 H 1 1.497 0.050 . . . . . . A 28 ARG HG3 . 34172 1 337 . 1 1 28 28 ARG HD2 H 1 2.904 0.050 . . . . . . A 28 ARG HD2 . 34172 1 338 . 1 1 28 28 ARG HD3 H 1 3.227 0.050 . . . . . . A 28 ARG HD3 . 34172 1 339 . 1 1 28 28 ARG C C 13 178.135 0.050 . . . . . . A 28 ARG C . 34172 1 340 . 1 1 28 28 ARG CA C 13 59.082 0.050 . . . . . . A 28 ARG CA . 34172 1 341 . 1 1 28 28 ARG CB C 13 31.086 0.050 . . . . . . A 28 ARG CB . 34172 1 342 . 1 1 28 28 ARG CG C 13 26.374 0.050 . . . . . . A 28 ARG CG . 34172 1 343 . 1 1 28 28 ARG CD C 13 44.196 0.050 . . . . . . A 28 ARG CD . 34172 1 344 . 1 1 28 28 ARG N N 15 118.508 0.050 . . . . . . A 28 ARG N . 34172 1 345 . 1 1 29 29 TYR H H 1 7.828 0.050 . . . . . . A 29 TYR H . 34172 1 346 . 1 1 29 29 TYR HA H 1 4.765 0.050 . . . . . . A 29 TYR HA . 34172 1 347 . 1 1 29 29 TYR HB2 H 1 2.870 0.050 . . . . . . A 29 TYR HB2 . 34172 1 348 . 1 1 29 29 TYR HB3 H 1 3.432 0.050 . . . . . . A 29 TYR HB3 . 34172 1 349 . 1 1 29 29 TYR HD1 H 1 7.420 0.050 . . . . . . A 29 TYR HD1 . 34172 1 350 . 1 1 29 29 TYR HD2 H 1 7.420 0.050 . . . . . . A 29 TYR HD2 . 34172 1 351 . 1 1 29 29 TYR HE1 H 1 6.966 0.050 . . . . . . A 29 TYR HE1 . 34172 1 352 . 1 1 29 29 TYR HE2 H 1 6.966 0.050 . . . . . . A 29 TYR HE2 . 34172 1 353 . 1 1 29 29 TYR C C 13 177.398 0.050 . . . . . . A 29 TYR C . 34172 1 354 . 1 1 29 29 TYR CA C 13 61.413 0.050 . . . . . . A 29 TYR CA . 34172 1 355 . 1 1 29 29 TYR CB C 13 41.365 0.050 . . . . . . A 29 TYR CB . 34172 1 356 . 1 1 29 29 TYR CD1 C 13 132.921 0.050 . . . . . . A 29 TYR CD1 . 34172 1 357 . 1 1 29 29 TYR CE1 C 13 118.096 0.050 . . . . . . A 29 TYR CE1 . 34172 1 358 . 1 1 29 29 TYR N N 15 113.038 0.050 . . . . . . A 29 TYR N . 34172 1 359 . 1 1 30 30 GLN H H 1 9.097 0.050 . . . . . . A 30 GLN H . 34172 1 360 . 1 1 30 30 GLN HA H 1 4.141 0.050 . . . . . . A 30 GLN HA . 34172 1 361 . 1 1 30 30 GLN HB2 H 1 2.100 0.050 . . . . . . A 30 GLN HB2 . 34172 1 362 . 1 1 30 30 GLN HB3 H 1 2.230 0.050 . . . . . . A 30 GLN HB3 . 34172 1 363 . 1 1 30 30 GLN HG2 H 1 1.966 0.050 . . . . . . A 30 GLN HG2 . 34172 1 364 . 1 1 30 30 GLN HG3 H 1 2.383 0.050 . . . . . . A 30 GLN HG3 . 34172 1 365 . 1 1 30 30 GLN HE21 H 1 7.211 0.050 . . . . . . A 30 GLN HE21 . 34172 1 366 . 1 1 30 30 GLN HE22 H 1 6.675 0.050 . . . . . . A 30 GLN HE22 . 34172 1 367 . 1 1 30 30 GLN CA C 13 61.588 0.050 . . . . . . A 30 GLN CA . 34172 1 368 . 1 1 30 30 GLN CB C 13 26.894 0.050 . . . . . . A 30 GLN CB . 34172 1 369 . 1 1 30 30 GLN CG C 13 32.369 0.050 . . . . . . A 30 GLN CG . 34172 1 370 . 1 1 30 30 GLN N N 15 122.908 0.050 . . . . . . A 30 GLN N . 34172 1 371 . 1 1 30 30 GLN NE2 N 15 109.563 0.050 . . . . . . A 30 GLN NE2 . 34172 1 372 . 1 1 31 31 HIS H H 1 8.461 0.050 . . . . . . A 31 HIS H . 34172 1 373 . 1 1 31 31 HIS HA H 1 4.470 0.050 . . . . . . A 31 HIS HA . 34172 1 374 . 1 1 31 31 HIS HB2 H 1 3.125 0.050 . . . . . . A 31 HIS HB2 . 34172 1 375 . 1 1 31 31 HIS HB3 H 1 3.125 0.050 . . . . . . A 31 HIS HB3 . 34172 1 376 . 1 1 31 31 HIS HD2 H 1 7.075 0.050 . . . . . . A 31 HIS HD2 . 34172 1 377 . 1 1 31 31 HIS HE1 H 1 7.789 0.050 . . . . . . A 31 HIS HE1 . 34172 1 378 . 1 1 31 31 HIS CA C 13 59.527 0.050 . . . . . . A 31 HIS CA . 34172 1 379 . 1 1 31 31 HIS CB C 13 29.564 0.050 . . . . . . A 31 HIS CB . 34172 1 380 . 1 1 31 31 HIS CD2 C 13 119.445 0.050 . . . . . . A 31 HIS CD2 . 34172 1 381 . 1 1 31 31 HIS CE1 C 13 138.781 0.050 . . . . . . A 31 HIS CE1 . 34172 1 382 . 1 1 31 31 HIS N N 15 122.044 0.050 . . . . . . A 31 HIS N . 34172 1 383 . 1 1 32 32 LYS H H 1 7.805 0.050 . . . . . . A 32 LYS H . 34172 1 384 . 1 1 32 32 LYS HA H 1 4.088 0.050 . . . . . . A 32 LYS HA . 34172 1 385 . 1 1 32 32 LYS HB2 H 1 2.138 0.050 . . . . . . A 32 LYS HB2 . 34172 1 386 . 1 1 32 32 LYS HB3 H 1 2.138 0.050 . . . . . . A 32 LYS HB3 . 34172 1 387 . 1 1 32 32 LYS HG2 H 1 1.508 0.050 . . . . . . A 32 LYS HG2 . 34172 1 388 . 1 1 32 32 LYS HG3 H 1 1.508 0.050 . . . . . . A 32 LYS HG3 . 34172 1 389 . 1 1 32 32 LYS HD2 H 1 1.821 0.050 . . . . . . A 32 LYS HD2 . 34172 1 390 . 1 1 32 32 LYS HD3 H 1 1.821 0.050 . . . . . . A 32 LYS HD3 . 34172 1 391 . 1 1 32 32 LYS HE2 H 1 3.104 0.050 . . . . . . A 32 LYS HE2 . 34172 1 392 . 1 1 32 32 LYS HE3 H 1 3.104 0.050 . . . . . . A 32 LYS HE3 . 34172 1 393 . 1 1 32 32 LYS C C 13 179.889 0.050 . . . . . . A 32 LYS C . 34172 1 394 . 1 1 32 32 LYS CA C 13 59.013 0.050 . . . . . . A 32 LYS CA . 34172 1 395 . 1 1 32 32 LYS CB C 13 32.749 0.050 . . . . . . A 32 LYS CB . 34172 1 396 . 1 1 32 32 LYS CG C 13 25.723 0.050 . . . . . . A 32 LYS CG . 34172 1 397 . 1 1 32 32 LYS CD C 13 29.187 0.050 . . . . . . A 32 LYS CD . 34172 1 398 . 1 1 32 32 LYS CE C 13 42.084 0.050 . . . . . . A 32 LYS CE . 34172 1 399 . 1 1 32 32 LYS N N 15 122.398 0.050 . . . . . . A 32 LYS N . 34172 1 400 . 1 1 33 33 VAL H H 1 8.788 0.050 . . . . . . A 33 VAL H . 34172 1 401 . 1 1 33 33 VAL HA H 1 3.455 0.050 . . . . . . A 33 VAL HA . 34172 1 402 . 1 1 33 33 VAL HB H 1 2.172 0.050 . . . . . . A 33 VAL HB . 34172 1 403 . 1 1 33 33 VAL HG11 H 1 0.941 0.050 . . . . . . A 33 VAL HG11 . 34172 1 404 . 1 1 33 33 VAL HG12 H 1 0.941 0.050 . . . . . . A 33 VAL HG12 . 34172 1 405 . 1 1 33 33 VAL HG13 H 1 0.941 0.050 . . . . . . A 33 VAL HG13 . 34172 1 406 . 1 1 33 33 VAL HG21 H 1 0.685 0.050 . . . . . . A 33 VAL HG21 . 34172 1 407 . 1 1 33 33 VAL HG22 H 1 0.685 0.050 . . . . . . A 33 VAL HG22 . 34172 1 408 . 1 1 33 33 VAL HG23 H 1 0.685 0.050 . . . . . . A 33 VAL HG23 . 34172 1 409 . 1 1 33 33 VAL C C 13 177.152 0.050 . . . . . . A 33 VAL C . 34172 1 410 . 1 1 33 33 VAL CA C 13 67.203 0.050 . . . . . . A 33 VAL CA . 34172 1 411 . 1 1 33 33 VAL CB C 13 31.148 0.050 . . . . . . A 33 VAL CB . 34172 1 412 . 1 1 33 33 VAL CG1 C 13 24.106 0.050 . . . . . . A 33 VAL CG1 . 34172 1 413 . 1 1 33 33 VAL CG2 C 13 22.242 0.050 . . . . . . A 33 VAL CG2 . 34172 1 414 . 1 1 33 33 VAL N N 15 119.483 0.050 . . . . . . A 33 VAL N . 34172 1 415 . 1 1 34 34 ALA H H 1 8.462 0.050 . . . . . . A 34 ALA H . 34172 1 416 . 1 1 34 34 ALA HA H 1 3.760 0.050 . . . . . . A 34 ALA HA . 34172 1 417 . 1 1 34 34 ALA HB1 H 1 1.458 0.050 . . . . . . A 34 ALA HB1 . 34172 1 418 . 1 1 34 34 ALA HB2 H 1 1.458 0.050 . . . . . . A 34 ALA HB2 . 34172 1 419 . 1 1 34 34 ALA HB3 H 1 1.458 0.050 . . . . . . A 34 ALA HB3 . 34172 1 420 . 1 1 34 34 ALA C C 13 179.578 0.050 . . . . . . A 34 ALA C . 34172 1 421 . 1 1 34 34 ALA CA C 13 55.749 0.050 . . . . . . A 34 ALA CA . 34172 1 422 . 1 1 34 34 ALA CB C 13 17.694 0.050 . . . . . . A 34 ALA CB . 34172 1 423 . 1 1 34 34 ALA N N 15 122.046 0.050 . . . . . . A 34 ALA N . 34172 1 424 . 1 1 35 35 SER H H 1 7.924 0.050 . . . . . . A 35 SER H . 34172 1 425 . 1 1 35 35 SER HA H 1 4.063 0.050 . . . . . . A 35 SER HA . 34172 1 426 . 1 1 35 35 SER HB2 H 1 3.884 0.050 . . . . . . A 35 SER HB2 . 34172 1 427 . 1 1 35 35 SER HB3 H 1 3.933 0.050 . . . . . . A 35 SER HB3 . 34172 1 428 . 1 1 35 35 SER C C 13 176.889 0.050 . . . . . . A 35 SER C . 34172 1 429 . 1 1 35 35 SER CA C 13 61.970 0.050 . . . . . . A 35 SER CA . 34172 1 430 . 1 1 35 35 SER CB C 13 62.792 0.050 . . . . . . A 35 SER CB . 34172 1 431 . 1 1 35 35 SER N N 15 113.499 0.050 . . . . . . A 35 SER N . 34172 1 432 . 1 1 36 36 LEU H H 1 7.528 0.050 . . . . . . A 36 LEU H . 34172 1 433 . 1 1 36 36 LEU HA H 1 4.053 0.050 . . . . . . A 36 LEU HA . 34172 1 434 . 1 1 36 36 LEU HB2 H 1 1.568 0.050 . . . . . . A 36 LEU HB2 . 34172 1 435 . 1 1 36 36 LEU HB3 H 1 1.568 0.050 . . . . . . A 36 LEU HB3 . 34172 1 436 . 1 1 36 36 LEU HG H 1 1.393 0.050 . . . . . . A 36 LEU HG . 34172 1 437 . 1 1 36 36 LEU HD11 H 1 0.554 0.050 . . . . . . A 36 LEU HD11 . 34172 1 438 . 1 1 36 36 LEU HD12 H 1 0.554 0.050 . . . . . . A 36 LEU HD12 . 34172 1 439 . 1 1 36 36 LEU HD13 H 1 0.554 0.050 . . . . . . A 36 LEU HD13 . 34172 1 440 . 1 1 36 36 LEU HD21 H 1 0.623 0.050 . . . . . . A 36 LEU HD21 . 34172 1 441 . 1 1 36 36 LEU HD22 H 1 0.623 0.050 . . . . . . A 36 LEU HD22 . 34172 1 442 . 1 1 36 36 LEU HD23 H 1 0.623 0.050 . . . . . . A 36 LEU HD23 . 34172 1 443 . 1 1 36 36 LEU C C 13 179.037 0.050 . . . . . . A 36 LEU C . 34172 1 444 . 1 1 36 36 LEU CA C 13 57.867 0.050 . . . . . . A 36 LEU CA . 34172 1 445 . 1 1 36 36 LEU CB C 13 42.512 0.050 . . . . . . A 36 LEU CB . 34172 1 446 . 1 1 36 36 LEU CG C 13 26.775 0.050 . . . . . . A 36 LEU CG . 34172 1 447 . 1 1 36 36 LEU CD1 C 13 24.266 0.050 . . . . . . A 36 LEU CD1 . 34172 1 448 . 1 1 36 36 LEU CD2 C 13 24.894 0.050 . . . . . . A 36 LEU CD2 . 34172 1 449 . 1 1 36 36 LEU N N 15 122.398 0.050 . . . . . . A 36 LEU N . 34172 1 450 . 1 1 37 37 VAL H H 1 8.559 0.050 . . . . . . A 37 VAL H . 34172 1 451 . 1 1 37 37 VAL HA H 1 3.737 0.050 . . . . . . A 37 VAL HA . 34172 1 452 . 1 1 37 37 VAL HB H 1 2.143 0.050 . . . . . . A 37 VAL HB . 34172 1 453 . 1 1 37 37 VAL HG11 H 1 0.921 0.050 . . . . . . A 37 VAL HG11 . 34172 1 454 . 1 1 37 37 VAL HG12 H 1 0.921 0.050 . . . . . . A 37 VAL HG12 . 34172 1 455 . 1 1 37 37 VAL HG13 H 1 0.921 0.050 . . . . . . A 37 VAL HG13 . 34172 1 456 . 1 1 37 37 VAL HG21 H 1 0.875 0.050 . . . . . . A 37 VAL HG21 . 34172 1 457 . 1 1 37 37 VAL HG22 H 1 0.875 0.050 . . . . . . A 37 VAL HG22 . 34172 1 458 . 1 1 37 37 VAL HG23 H 1 0.875 0.050 . . . . . . A 37 VAL HG23 . 34172 1 459 . 1 1 37 37 VAL C C 13 178.348 0.050 . . . . . . A 37 VAL C . 34172 1 460 . 1 1 37 37 VAL CA C 13 66.079 0.050 . . . . . . A 37 VAL CA . 34172 1 461 . 1 1 37 37 VAL CB C 13 31.599 0.050 . . . . . . A 37 VAL CB . 34172 1 462 . 1 1 37 37 VAL CG1 C 13 22.153 0.050 . . . . . . A 37 VAL CG1 . 34172 1 463 . 1 1 37 37 VAL CG2 C 13 22.473 0.050 . . . . . . A 37 VAL CG2 . 34172 1 464 . 1 1 37 37 VAL N N 15 114.293 0.050 . . . . . . A 37 VAL N . 34172 1 465 . 1 1 38 38 SER H H 1 8.213 0.050 . . . . . . A 38 SER H . 34172 1 466 . 1 1 38 38 SER HA H 1 4.288 0.050 . . . . . . A 38 SER HA . 34172 1 467 . 1 1 38 38 SER HB2 H 1 4.031 0.050 . . . . . . A 38 SER HB2 . 34172 1 468 . 1 1 38 38 SER HB3 H 1 4.088 0.050 . . . . . . A 38 SER HB3 . 34172 1 469 . 1 1 38 38 SER C C 13 174.201 0.050 . . . . . . A 38 SER C . 34172 1 470 . 1 1 38 38 SER CA C 13 60.884 0.050 . . . . . . A 38 SER CA . 34172 1 471 . 1 1 38 38 SER CB C 13 63.126 0.050 . . . . . . A 38 SER CB . 34172 1 472 . 1 1 38 38 SER N N 15 115.937 0.050 . . . . . . A 38 SER N . 34172 1 473 . 1 1 39 39 ARG H H 1 7.266 0.050 . . . . . . A 39 ARG H . 34172 1 474 . 1 1 39 39 ARG HA H 1 4.016 0.050 . . . . . . A 39 ARG HA . 34172 1 475 . 1 1 39 39 ARG HB2 H 1 1.377 0.050 . . . . . . A 39 ARG HB2 . 34172 1 476 . 1 1 39 39 ARG HB3 H 1 1.505 0.050 . . . . . . A 39 ARG HB3 . 34172 1 477 . 1 1 39 39 ARG HG2 H 1 1.365 0.050 . . . . . . A 39 ARG HG2 . 34172 1 478 . 1 1 39 39 ARG HG3 H 1 1.598 0.050 . . . . . . A 39 ARG HG3 . 34172 1 479 . 1 1 39 39 ARG HD2 H 1 3.003 0.050 . . . . . . A 39 ARG HD2 . 34172 1 480 . 1 1 39 39 ARG HD3 H 1 3.003 0.050 . . . . . . A 39 ARG HD3 . 34172 1 481 . 1 1 39 39 ARG C C 13 176.414 0.050 . . . . . . A 39 ARG C . 34172 1 482 . 1 1 39 39 ARG CA C 13 57.595 0.050 . . . . . . A 39 ARG CA . 34172 1 483 . 1 1 39 39 ARG CB C 13 29.699 0.050 . . . . . . A 39 ARG CB . 34172 1 484 . 1 1 39 39 ARG CG C 13 27.039 0.050 . . . . . . A 39 ARG CG . 34172 1 485 . 1 1 39 39 ARG CD C 13 43.375 0.050 . . . . . . A 39 ARG CD . 34172 1 486 . 1 1 39 39 ARG N N 15 119.002 0.050 . . . . . . A 39 ARG N . 34172 1 487 . 1 1 40 40 TYR H H 1 7.799 0.050 . . . . . . A 40 TYR H . 34172 1 488 . 1 1 40 40 TYR HA H 1 4.510 0.050 . . . . . . A 40 TYR HA . 34172 1 489 . 1 1 40 40 TYR HB2 H 1 2.700 0.050 . . . . . . A 40 TYR HB2 . 34172 1 490 . 1 1 40 40 TYR HB3 H 1 3.110 0.050 . . . . . . A 40 TYR HB3 . 34172 1 491 . 1 1 40 40 TYR HD1 H 1 7.105 0.050 . . . . . . A 40 TYR HD1 . 34172 1 492 . 1 1 40 40 TYR HD2 H 1 7.105 0.050 . . . . . . A 40 TYR HD2 . 34172 1 493 . 1 1 40 40 TYR HE1 H 1 6.682 0.050 . . . . . . A 40 TYR HE1 . 34172 1 494 . 1 1 40 40 TYR HE2 H 1 6.682 0.050 . . . . . . A 40 TYR HE2 . 34172 1 495 . 1 1 40 40 TYR C C 13 174.693 0.050 . . . . . . A 40 TYR C . 34172 1 496 . 1 1 40 40 TYR CA C 13 59.307 0.050 . . . . . . A 40 TYR CA . 34172 1 497 . 1 1 40 40 TYR CB C 13 42.530 0.050 . . . . . . A 40 TYR CB . 34172 1 498 . 1 1 40 40 TYR CD1 C 13 133.182 0.050 . . . . . . A 40 TYR CD1 . 34172 1 499 . 1 1 40 40 TYR CE1 C 13 118.155 0.050 . . . . . . A 40 TYR CE1 . 34172 1 500 . 1 1 40 40 TYR N N 15 113.926 0.050 . . . . . . A 40 TYR N . 34172 1 501 . 1 1 41 41 VAL H H 1 7.360 0.050 . . . . . . A 41 VAL H . 34172 1 502 . 1 1 41 41 VAL HA H 1 4.878 0.050 . . . . . . A 41 VAL HA . 34172 1 503 . 1 1 41 41 VAL HB H 1 2.061 0.050 . . . . . . A 41 VAL HB . 34172 1 504 . 1 1 41 41 VAL HG11 H 1 0.835 0.050 . . . . . . A 41 VAL HG11 . 34172 1 505 . 1 1 41 41 VAL HG12 H 1 0.835 0.050 . . . . . . A 41 VAL HG12 . 34172 1 506 . 1 1 41 41 VAL HG13 H 1 0.835 0.050 . . . . . . A 41 VAL HG13 . 34172 1 507 . 1 1 41 41 VAL HG21 H 1 0.679 0.050 . . . . . . A 41 VAL HG21 . 34172 1 508 . 1 1 41 41 VAL HG22 H 1 0.679 0.050 . . . . . . A 41 VAL HG22 . 34172 1 509 . 1 1 41 41 VAL HG23 H 1 0.679 0.050 . . . . . . A 41 VAL HG23 . 34172 1 510 . 1 1 41 41 VAL CA C 13 57.955 0.050 . . . . . . A 41 VAL CA . 34172 1 511 . 1 1 41 41 VAL CB C 13 33.219 0.050 . . . . . . A 41 VAL CB . 34172 1 512 . 1 1 41 41 VAL CG1 C 13 21.627 0.050 . . . . . . A 41 VAL CG1 . 34172 1 513 . 1 1 41 41 VAL CG2 C 13 19.833 0.050 . . . . . . A 41 VAL CG2 . 34172 1 514 . 1 1 41 41 VAL N N 15 112.803 0.050 . . . . . . A 41 VAL N . 34172 1 515 . 1 1 42 42 PRO HA H 1 4.423 0.050 . . . . . . A 42 PRO HA . 34172 1 516 . 1 1 42 42 PRO HB2 H 1 2.397 0.050 . . . . . . A 42 PRO HB2 . 34172 1 517 . 1 1 42 42 PRO HB3 H 1 1.998 0.050 . . . . . . A 42 PRO HB3 . 34172 1 518 . 1 1 42 42 PRO HG2 H 1 1.979 0.050 . . . . . . A 42 PRO HG2 . 34172 1 519 . 1 1 42 42 PRO HG3 H 1 2.123 0.050 . . . . . . A 42 PRO HG3 . 34172 1 520 . 1 1 42 42 PRO HD2 H 1 3.861 0.050 . . . . . . A 42 PRO HD2 . 34172 1 521 . 1 1 42 42 PRO HD3 H 1 3.861 0.050 . . . . . . A 42 PRO HD3 . 34172 1 522 . 1 1 42 42 PRO CA C 13 62.643 0.050 . . . . . . A 42 PRO CA . 34172 1 523 . 1 1 42 42 PRO CB C 13 32.450 0.050 . . . . . . A 42 PRO CB . 34172 1 524 . 1 1 42 42 PRO CG C 13 28.031 0.050 . . . . . . A 42 PRO CG . 34172 1 525 . 1 1 42 42 PRO CD C 13 51.075 0.050 . . . . . . A 42 PRO CD . 34172 1 526 . 1 1 43 43 SER H H 1 8.642 0.050 . . . . . . A 43 SER H . 34172 1 527 . 1 1 43 43 SER HA H 1 4.034 0.050 . . . . . . A 43 SER HA . 34172 1 528 . 1 1 43 43 SER HB2 H 1 3.924 0.050 . . . . . . A 43 SER HB2 . 34172 1 529 . 1 1 43 43 SER HB3 H 1 3.884 0.050 . . . . . . A 43 SER HB3 . 34172 1 530 . 1 1 43 43 SER C C 13 177.529 0.050 . . . . . . A 43 SER C . 34172 1 531 . 1 1 43 43 SER CA C 13 61.970 0.050 . . . . . . A 43 SER CA . 34172 1 532 . 1 1 43 43 SER CB C 13 62.903 0.050 . . . . . . A 43 SER CB . 34172 1 533 . 1 1 43 43 SER N N 15 116.906 0.050 . . . . . . A 43 SER N . 34172 1 534 . 1 1 44 44 GLY H H 1 8.833 0.050 . . . . . . A 44 GLY H . 34172 1 535 . 1 1 44 44 GLY HA2 H 1 3.914 0.050 . . . . . . A 44 GLY HA2 . 34172 1 536 . 1 1 44 44 GLY HA3 H 1 3.854 0.050 . . . . . . A 44 GLY HA3 . 34172 1 537 . 1 1 44 44 GLY C C 13 174.513 0.050 . . . . . . A 44 GLY C . 34172 1 538 . 1 1 44 44 GLY CA C 13 46.425 0.050 . . . . . . A 44 GLY CA . 34172 1 539 . 1 1 44 44 GLY N N 15 107.749 0.050 . . . . . . A 44 GLY N . 34172 1 540 . 1 1 45 45 ASP H H 1 7.783 0.050 . . . . . . A 45 ASP H . 34172 1 541 . 1 1 45 45 ASP HA H 1 4.904 0.050 . . . . . . A 45 ASP HA . 34172 1 542 . 1 1 45 45 ASP HB2 H 1 2.374 0.050 . . . . . . A 45 ASP HB2 . 34172 1 543 . 1 1 45 45 ASP HB3 H 1 2.685 0.050 . . . . . . A 45 ASP HB3 . 34172 1 544 . 1 1 45 45 ASP C C 13 175.545 0.050 . . . . . . A 45 ASP C . 34172 1 545 . 1 1 45 45 ASP CA C 13 54.747 0.050 . . . . . . A 45 ASP CA . 34172 1 546 . 1 1 45 45 ASP CB C 13 42.512 0.050 . . . . . . A 45 ASP CB . 34172 1 547 . 1 1 45 45 ASP N N 15 117.730 0.050 . . . . . . A 45 ASP N . 34172 1 548 . 1 1 46 46 VAL H H 1 7.193 0.050 . . . . . . A 46 VAL H . 34172 1 549 . 1 1 46 46 VAL HA H 1 3.267 0.050 . . . . . . A 46 VAL HA . 34172 1 550 . 1 1 46 46 VAL HB H 1 2.331 0.050 . . . . . . A 46 VAL HB . 34172 1 551 . 1 1 46 46 VAL HG11 H 1 0.917 0.050 . . . . . . A 46 VAL HG11 . 34172 1 552 . 1 1 46 46 VAL HG12 H 1 0.917 0.050 . . . . . . A 46 VAL HG12 . 34172 1 553 . 1 1 46 46 VAL HG13 H 1 0.917 0.050 . . . . . . A 46 VAL HG13 . 34172 1 554 . 1 1 46 46 VAL HG21 H 1 0.831 0.050 . . . . . . A 46 VAL HG21 . 34172 1 555 . 1 1 46 46 VAL HG22 H 1 0.831 0.050 . . . . . . A 46 VAL HG22 . 34172 1 556 . 1 1 46 46 VAL HG23 H 1 0.831 0.050 . . . . . . A 46 VAL HG23 . 34172 1 557 . 1 1 46 46 VAL CA C 13 68.663 0.050 . . . . . . A 46 VAL CA . 34172 1 558 . 1 1 46 46 VAL CB C 13 29.761 0.050 . . . . . . A 46 VAL CB . 34172 1 559 . 1 1 46 46 VAL CG1 C 13 25.061 0.050 . . . . . . A 46 VAL CG1 . 34172 1 560 . 1 1 46 46 VAL CG2 C 13 21.420 0.050 . . . . . . A 46 VAL CG2 . 34172 1 561 . 1 1 46 46 VAL N N 15 119.485 0.050 . . . . . . A 46 VAL N . 34172 1 562 . 1 1 47 47 PRO HA H 1 4.145 0.050 . . . . . . A 47 PRO HA . 34172 1 563 . 1 1 47 47 PRO HB2 H 1 1.877 0.050 . . . . . . A 47 PRO HB2 . 34172 1 564 . 1 1 47 47 PRO HB3 H 1 2.284 0.050 . . . . . . A 47 PRO HB3 . 34172 1 565 . 1 1 47 47 PRO HG2 H 1 1.901 0.050 . . . . . . A 47 PRO HG2 . 34172 1 566 . 1 1 47 47 PRO HG3 H 1 1.901 0.050 . . . . . . A 47 PRO HG3 . 34172 1 567 . 1 1 47 47 PRO HD2 H 1 3.541 0.050 . . . . . . A 47 PRO HD2 . 34172 1 568 . 1 1 47 47 PRO HD3 H 1 3.705 0.050 . . . . . . A 47 PRO HD3 . 34172 1 569 . 1 1 47 47 PRO CA C 13 66.571 0.050 . . . . . . A 47 PRO CA . 34172 1 570 . 1 1 47 47 PRO CB C 13 30.692 0.050 . . . . . . A 47 PRO CB . 34172 1 571 . 1 1 47 47 PRO CG C 13 28.434 0.050 . . . . . . A 47 PRO CG . 34172 1 572 . 1 1 47 47 PRO CD C 13 49.375 0.050 . . . . . . A 47 PRO CD . 34172 1 573 . 1 1 48 48 ASP H H 1 7.500 0.050 . . . . . . A 48 ASP H . 34172 1 574 . 1 1 48 48 ASP HA H 1 4.414 0.050 . . . . . . A 48 ASP HA . 34172 1 575 . 1 1 48 48 ASP HB2 H 1 2.674 0.050 . . . . . . A 48 ASP HB2 . 34172 1 576 . 1 1 48 48 ASP HB3 H 1 2.715 0.050 . . . . . . A 48 ASP HB3 . 34172 1 577 . 1 1 48 48 ASP C C 13 178.627 0.050 . . . . . . A 48 ASP C . 34172 1 578 . 1 1 48 48 ASP CA C 13 57.330 0.050 . . . . . . A 48 ASP CA . 34172 1 579 . 1 1 48 48 ASP CB C 13 40.627 0.050 . . . . . . A 48 ASP CB . 34172 1 580 . 1 1 48 48 ASP N N 15 116.818 0.050 . . . . . . A 48 ASP N . 34172 1 581 . 1 1 49 49 VAL H H 1 7.718 0.050 . . . . . . A 49 VAL H . 34172 1 582 . 1 1 49 49 VAL HA H 1 3.385 0.050 . . . . . . A 49 VAL HA . 34172 1 583 . 1 1 49 49 VAL HB H 1 1.789 0.050 . . . . . . A 49 VAL HB . 34172 1 584 . 1 1 49 49 VAL HG11 H 1 0.647 0.050 . . . . . . A 49 VAL HG11 . 34172 1 585 . 1 1 49 49 VAL HG12 H 1 0.647 0.050 . . . . . . A 49 VAL HG12 . 34172 1 586 . 1 1 49 49 VAL HG13 H 1 0.647 0.050 . . . . . . A 49 VAL HG13 . 34172 1 587 . 1 1 49 49 VAL HG21 H 1 0.319 0.050 . . . . . . A 49 VAL HG21 . 34172 1 588 . 1 1 49 49 VAL HG22 H 1 0.319 0.050 . . . . . . A 49 VAL HG22 . 34172 1 589 . 1 1 49 49 VAL HG23 H 1 0.319 0.050 . . . . . . A 49 VAL HG23 . 34172 1 590 . 1 1 49 49 VAL C C 13 177.430 0.050 . . . . . . A 49 VAL C . 34172 1 591 . 1 1 49 49 VAL CA C 13 66.296 0.050 . . . . . . A 49 VAL CA . 34172 1 592 . 1 1 49 49 VAL CB C 13 30.800 0.050 . . . . . . A 49 VAL CB . 34172 1 593 . 1 1 49 49 VAL CG1 C 13 22.249 0.050 . . . . . . A 49 VAL CG1 . 34172 1 594 . 1 1 49 49 VAL CG2 C 13 22.793 0.050 . . . . . . A 49 VAL CG2 . 34172 1 595 . 1 1 49 49 VAL N N 15 121.823 0.050 . . . . . . A 49 VAL N . 34172 1 596 . 1 1 50 50 VAL H H 1 8.684 0.050 . . . . . . A 50 VAL H . 34172 1 597 . 1 1 50 50 VAL HA H 1 3.233 0.050 . . . . . . A 50 VAL HA . 34172 1 598 . 1 1 50 50 VAL HB H 1 2.227 0.050 . . . . . . A 50 VAL HB . 34172 1 599 . 1 1 50 50 VAL HG11 H 1 1.125 0.050 . . . . . . A 50 VAL HG11 . 34172 1 600 . 1 1 50 50 VAL HG12 H 1 1.125 0.050 . . . . . . A 50 VAL HG12 . 34172 1 601 . 1 1 50 50 VAL HG13 H 1 1.125 0.050 . . . . . . A 50 VAL HG13 . 34172 1 602 . 1 1 50 50 VAL HG21 H 1 0.880 0.050 . . . . . . A 50 VAL HG21 . 34172 1 603 . 1 1 50 50 VAL HG22 H 1 0.880 0.050 . . . . . . A 50 VAL HG22 . 34172 1 604 . 1 1 50 50 VAL HG23 H 1 0.880 0.050 . . . . . . A 50 VAL HG23 . 34172 1 605 . 1 1 50 50 VAL C C 13 177.266 0.050 . . . . . . A 50 VAL C . 34172 1 606 . 1 1 50 50 VAL CA C 13 67.314 0.050 . . . . . . A 50 VAL CA . 34172 1 607 . 1 1 50 50 VAL CB C 13 31.639 0.050 . . . . . . A 50 VAL CB . 34172 1 608 . 1 1 50 50 VAL CG1 C 13 21.622 0.050 . . . . . . A 50 VAL CG1 . 34172 1 609 . 1 1 50 50 VAL CG2 C 13 22.462 0.050 . . . . . . A 50 VAL CG2 . 34172 1 610 . 1 1 50 50 VAL N N 15 120.436 0.050 . . . . . . A 50 VAL N . 34172 1 611 . 1 1 51 51 GLN H H 1 7.776 0.050 . . . . . . A 51 GLN H . 34172 1 612 . 1 1 51 51 GLN HA H 1 4.234 0.050 . . . . . . A 51 GLN HA . 34172 1 613 . 1 1 51 51 GLN HB2 H 1 2.254 0.050 . . . . . . A 51 GLN HB2 . 34172 1 614 . 1 1 51 51 GLN HB3 H 1 2.254 0.050 . . . . . . A 51 GLN HB3 . 34172 1 615 . 1 1 51 51 GLN HG2 H 1 2.488 0.050 . . . . . . A 51 GLN HG2 . 34172 1 616 . 1 1 51 51 GLN HG3 H 1 2.488 0.050 . . . . . . A 51 GLN HG3 . 34172 1 617 . 1 1 51 51 GLN HE21 H 1 7.450 0.050 . . . . . . A 51 GLN HE21 . 34172 1 618 . 1 1 51 51 GLN HE22 H 1 6.804 0.050 . . . . . . A 51 GLN HE22 . 34172 1 619 . 1 1 51 51 GLN C C 13 178.643 0.050 . . . . . . A 51 GLN C . 34172 1 620 . 1 1 51 51 GLN CA C 13 59.301 0.050 . . . . . . A 51 GLN CA . 34172 1 621 . 1 1 51 51 GLN CB C 13 28.463 0.050 . . . . . . A 51 GLN CB . 34172 1 622 . 1 1 51 51 GLN CG C 13 33.946 0.050 . . . . . . A 51 GLN CG . 34172 1 623 . 1 1 51 51 GLN N N 15 116.444 0.050 . . . . . . A 51 GLN N . 34172 1 624 . 1 1 51 51 GLN NE2 N 15 111.336 0.050 . . . . . . A 51 GLN NE2 . 34172 1 625 . 1 1 52 52 GLU H H 1 7.944 0.050 . . . . . . A 52 GLU H . 34172 1 626 . 1 1 52 52 GLU HA H 1 4.086 0.050 . . . . . . A 52 GLU HA . 34172 1 627 . 1 1 52 52 GLU HB2 H 1 2.021 0.050 . . . . . . A 52 GLU HB2 . 34172 1 628 . 1 1 52 52 GLU HB3 H 1 2.144 0.050 . . . . . . A 52 GLU HB3 . 34172 1 629 . 1 1 52 52 GLU HG2 H 1 2.216 0.050 . . . . . . A 52 GLU HG2 . 34172 1 630 . 1 1 52 52 GLU HG3 H 1 2.216 0.050 . . . . . . A 52 GLU HG3 . 34172 1 631 . 1 1 52 52 GLU C C 13 178.168 0.050 . . . . . . A 52 GLU C . 34172 1 632 . 1 1 52 52 GLU CA C 13 59.346 0.050 . . . . . . A 52 GLU CA . 34172 1 633 . 1 1 52 52 GLU CB C 13 29.142 0.050 . . . . . . A 52 GLU CB . 34172 1 634 . 1 1 52 52 GLU CG C 13 35.987 0.050 . . . . . . A 52 GLU CG . 34172 1 635 . 1 1 52 52 GLU N N 15 119.501 0.050 . . . . . . A 52 GLU N . 34172 1 636 . 1 1 53 53 ALA H H 1 8.623 0.050 . . . . . . A 53 ALA H . 34172 1 637 . 1 1 53 53 ALA HA H 1 3.877 0.050 . . . . . . A 53 ALA HA . 34172 1 638 . 1 1 53 53 ALA HB1 H 1 1.110 0.050 . . . . . . A 53 ALA HB1 . 34172 1 639 . 1 1 53 53 ALA HB2 H 1 1.110 0.050 . . . . . . A 53 ALA HB2 . 34172 1 640 . 1 1 53 53 ALA HB3 H 1 1.110 0.050 . . . . . . A 53 ALA HB3 . 34172 1 641 . 1 1 53 53 ALA C C 13 179.070 0.050 . . . . . . A 53 ALA C . 34172 1 642 . 1 1 53 53 ALA CA C 13 55.079 0.050 . . . . . . A 53 ALA CA . 34172 1 643 . 1 1 53 53 ALA CB C 13 16.898 0.050 . . . . . . A 53 ALA CB . 34172 1 644 . 1 1 53 53 ALA N N 15 121.653 0.050 . . . . . . A 53 ALA N . 34172 1 645 . 1 1 54 54 PHE H H 1 8.006 0.050 . . . . . . A 54 PHE H . 34172 1 646 . 1 1 54 54 PHE HA H 1 4.391 0.050 . . . . . . A 54 PHE HA . 34172 1 647 . 1 1 54 54 PHE HB2 H 1 3.178 0.050 . . . . . . A 54 PHE HB2 . 34172 1 648 . 1 1 54 54 PHE HB3 H 1 3.307 0.050 . . . . . . A 54 PHE HB3 . 34172 1 649 . 1 1 54 54 PHE HD1 H 1 7.403 0.050 . . . . . . A 54 PHE HD1 . 34172 1 650 . 1 1 54 54 PHE HD2 H 1 7.403 0.050 . . . . . . A 54 PHE HD2 . 34172 1 651 . 1 1 54 54 PHE HE1 H 1 7.059 0.050 . . . . . . A 54 PHE HE1 . 34172 1 652 . 1 1 54 54 PHE HE2 H 1 7.059 0.050 . . . . . . A 54 PHE HE2 . 34172 1 653 . 1 1 54 54 PHE HZ H 1 6.881 0.050 . . . . . . A 54 PHE HZ . 34172 1 654 . 1 1 54 54 PHE C C 13 178.627 0.050 . . . . . . A 54 PHE C . 34172 1 655 . 1 1 54 54 PHE CA C 13 63.405 0.050 . . . . . . A 54 PHE CA . 34172 1 656 . 1 1 54 54 PHE CB C 13 38.908 0.050 . . . . . . A 54 PHE CB . 34172 1 657 . 1 1 54 54 PHE CD1 C 13 132.310 0.050 . . . . . . A 54 PHE CD1 . 34172 1 658 . 1 1 54 54 PHE CE1 C 13 130.454 0.050 . . . . . . A 54 PHE CE1 . 34172 1 659 . 1 1 54 54 PHE CZ C 13 128.487 0.050 . . . . . . A 54 PHE CZ . 34172 1 660 . 1 1 54 54 PHE N N 15 114.022 0.050 . . . . . . A 54 PHE N . 34172 1 661 . 1 1 55 55 ILE H H 1 8.231 0.050 . . . . . . A 55 ILE H . 34172 1 662 . 1 1 55 55 ILE HA H 1 3.938 0.050 . . . . . . A 55 ILE HA . 34172 1 663 . 1 1 55 55 ILE HB H 1 2.046 0.050 . . . . . . A 55 ILE HB . 34172 1 664 . 1 1 55 55 ILE HG12 H 1 1.216 0.050 . . . . . . A 55 ILE HG12 . 34172 1 665 . 1 1 55 55 ILE HG13 H 1 1.767 0.050 . . . . . . A 55 ILE HG13 . 34172 1 666 . 1 1 55 55 ILE HG21 H 1 0.961 0.050 . . . . . . A 55 ILE HG21 . 34172 1 667 . 1 1 55 55 ILE HG22 H 1 0.961 0.050 . . . . . . A 55 ILE HG22 . 34172 1 668 . 1 1 55 55 ILE HG23 H 1 0.961 0.050 . . . . . . A 55 ILE HG23 . 34172 1 669 . 1 1 55 55 ILE HD11 H 1 0.851 0.050 . . . . . . A 55 ILE HD11 . 34172 1 670 . 1 1 55 55 ILE HD12 H 1 0.851 0.050 . . . . . . A 55 ILE HD12 . 34172 1 671 . 1 1 55 55 ILE HD13 H 1 0.851 0.050 . . . . . . A 55 ILE HD13 . 34172 1 672 . 1 1 55 55 ILE C C 13 178.430 0.050 . . . . . . A 55 ILE C . 34172 1 673 . 1 1 55 55 ILE CA C 13 64.965 0.050 . . . . . . A 55 ILE CA . 34172 1 674 . 1 1 55 55 ILE CB C 13 37.585 0.050 . . . . . . A 55 ILE CB . 34172 1 675 . 1 1 55 55 ILE CG1 C 13 29.305 0.050 . . . . . . A 55 ILE CG1 . 34172 1 676 . 1 1 55 55 ILE CG2 C 13 17.276 0.050 . . . . . . A 55 ILE CG2 . 34172 1 677 . 1 1 55 55 ILE CD1 C 13 12.997 0.050 . . . . . . A 55 ILE CD1 . 34172 1 678 . 1 1 55 55 ILE N N 15 122.122 0.050 . . . . . . A 55 ILE N . 34172 1 679 . 1 1 56 56 LYS H H 1 8.424 0.050 . . . . . . A 56 LYS H . 34172 1 680 . 1 1 56 56 LYS HA H 1 3.878 0.050 . . . . . . A 56 LYS HA . 34172 1 681 . 1 1 56 56 LYS HB2 H 1 1.621 0.050 . . . . . . A 56 LYS HB2 . 34172 1 682 . 1 1 56 56 LYS HB3 H 1 1.819 0.050 . . . . . . A 56 LYS HB3 . 34172 1 683 . 1 1 56 56 LYS HG2 H 1 1.396 0.050 . . . . . . A 56 LYS HG2 . 34172 1 684 . 1 1 56 56 LYS HG3 H 1 1.589 0.050 . . . . . . A 56 LYS HG3 . 34172 1 685 . 1 1 56 56 LYS HD2 H 1 1.585 0.050 . . . . . . A 56 LYS HD2 . 34172 1 686 . 1 1 56 56 LYS HD3 H 1 1.634 0.050 . . . . . . A 56 LYS HD3 . 34172 1 687 . 1 1 56 56 LYS HE2 H 1 2.944 0.050 . . . . . . A 56 LYS HE2 . 34172 1 688 . 1 1 56 56 LYS HE3 H 1 2.944 0.050 . . . . . . A 56 LYS HE3 . 34172 1 689 . 1 1 56 56 LYS C C 13 179.758 0.050 . . . . . . A 56 LYS C . 34172 1 690 . 1 1 56 56 LYS CA C 13 59.405 0.050 . . . . . . A 56 LYS CA . 34172 1 691 . 1 1 56 56 LYS CB C 13 31.624 0.050 . . . . . . A 56 LYS CB . 34172 1 692 . 1 1 56 56 LYS CG C 13 25.605 0.050 . . . . . . A 56 LYS CG . 34172 1 693 . 1 1 56 56 LYS CD C 13 28.840 0.050 . . . . . . A 56 LYS CD . 34172 1 694 . 1 1 56 56 LYS CE C 13 42.171 0.050 . . . . . . A 56 LYS CE . 34172 1 695 . 1 1 56 56 LYS N N 15 120.478 0.050 . . . . . . A 56 LYS N . 34172 1 696 . 1 1 57 57 ALA H H 1 8.382 0.050 . . . . . . A 57 ALA H . 34172 1 697 . 1 1 57 57 ALA HA H 1 3.940 0.050 . . . . . . A 57 ALA HA . 34172 1 698 . 1 1 57 57 ALA HB1 H 1 1.521 0.050 . . . . . . A 57 ALA HB1 . 34172 1 699 . 1 1 57 57 ALA HB2 H 1 1.521 0.050 . . . . . . A 57 ALA HB2 . 34172 1 700 . 1 1 57 57 ALA HB3 H 1 1.521 0.050 . . . . . . A 57 ALA HB3 . 34172 1 701 . 1 1 57 57 ALA C C 13 178.332 0.050 . . . . . . A 57 ALA C . 34172 1 702 . 1 1 57 57 ALA CA C 13 54.856 0.050 . . . . . . A 57 ALA CA . 34172 1 703 . 1 1 57 57 ALA CB C 13 18.139 0.050 . . . . . . A 57 ALA CB . 34172 1 704 . 1 1 57 57 ALA N N 15 121.005 0.050 . . . . . . A 57 ALA N . 34172 1 705 . 1 1 58 58 TYR H H 1 8.444 0.050 . . . . . . A 58 TYR H . 34172 1 706 . 1 1 58 58 TYR HA H 1 3.613 0.050 . . . . . . A 58 TYR HA . 34172 1 707 . 1 1 58 58 TYR HB2 H 1 2.595 0.050 . . . . . . A 58 TYR HB2 . 34172 1 708 . 1 1 58 58 TYR HB3 H 1 2.972 0.050 . . . . . . A 58 TYR HB3 . 34172 1 709 . 1 1 58 58 TYR HD1 H 1 6.211 0.050 . . . . . . A 58 TYR HD1 . 34172 1 710 . 1 1 58 58 TYR HD2 H 1 6.211 0.050 . . . . . . A 58 TYR HD2 . 34172 1 711 . 1 1 58 58 TYR HE1 H 1 6.555 0.050 . . . . . . A 58 TYR HE1 . 34172 1 712 . 1 1 58 58 TYR HE2 H 1 6.555 0.050 . . . . . . A 58 TYR HE2 . 34172 1 713 . 1 1 58 58 TYR C C 13 178.512 0.050 . . . . . . A 58 TYR C . 34172 1 714 . 1 1 58 58 TYR CA C 13 61.723 0.050 . . . . . . A 58 TYR CA . 34172 1 715 . 1 1 58 58 TYR CB C 13 37.844 0.050 . . . . . . A 58 TYR CB . 34172 1 716 . 1 1 58 58 TYR CD1 C 13 132.358 0.050 . . . . . . A 58 TYR CD1 . 34172 1 717 . 1 1 58 58 TYR CE1 C 13 117.909 0.050 . . . . . . A 58 TYR CE1 . 34172 1 718 . 1 1 58 58 TYR N N 15 117.133 0.050 . . . . . . A 58 TYR N . 34172 1 719 . 1 1 59 59 ARG H H 1 8.167 0.050 . . . . . . A 59 ARG H . 34172 1 720 . 1 1 59 59 ARG HA H 1 3.893 0.050 . . . . . . A 59 ARG HA . 34172 1 721 . 1 1 59 59 ARG HB2 H 1 1.888 0.050 . . . . . . A 59 ARG HB2 . 34172 1 722 . 1 1 59 59 ARG HB3 H 1 1.949 0.050 . . . . . . A 59 ARG HB3 . 34172 1 723 . 1 1 59 59 ARG HG2 H 1 1.781 0.050 . . . . . . A 59 ARG HG2 . 34172 1 724 . 1 1 59 59 ARG HG3 H 1 1.990 0.050 . . . . . . A 59 ARG HG3 . 34172 1 725 . 1 1 59 59 ARG HD2 H 1 3.178 0.050 . . . . . . A 59 ARG HD2 . 34172 1 726 . 1 1 59 59 ARG HD3 H 1 3.143 0.050 . . . . . . A 59 ARG HD3 . 34172 1 727 . 1 1 59 59 ARG C C 13 177.332 0.050 . . . . . . A 59 ARG C . 34172 1 728 . 1 1 59 59 ARG CA C 13 58.290 0.050 . . . . . . A 59 ARG CA . 34172 1 729 . 1 1 59 59 ARG CB C 13 30.173 0.050 . . . . . . A 59 ARG CB . 34172 1 730 . 1 1 59 59 ARG CG C 13 27.891 0.050 . . . . . . A 59 ARG CG . 34172 1 731 . 1 1 59 59 ARG CD C 13 43.290 0.050 . . . . . . A 59 ARG CD . 34172 1 732 . 1 1 59 59 ARG N N 15 116.158 0.050 . . . . . . A 59 ARG N . 34172 1 733 . 1 1 60 60 ALA H H 1 7.805 0.050 . . . . . . A 60 ALA H . 34172 1 734 . 1 1 60 60 ALA HA H 1 4.766 0.050 . . . . . . A 60 ALA HA . 34172 1 735 . 1 1 60 60 ALA HB1 H 1 1.622 0.050 . . . . . . A 60 ALA HB1 . 34172 1 736 . 1 1 60 60 ALA HB2 H 1 1.622 0.050 . . . . . . A 60 ALA HB2 . 34172 1 737 . 1 1 60 60 ALA HB3 H 1 1.622 0.050 . . . . . . A 60 ALA HB3 . 34172 1 738 . 1 1 60 60 ALA C C 13 178.955 0.050 . . . . . . A 60 ALA C . 34172 1 739 . 1 1 60 60 ALA CA C 13 51.725 0.050 . . . . . . A 60 ALA CA . 34172 1 740 . 1 1 60 60 ALA CB C 13 19.388 0.050 . . . . . . A 60 ALA CB . 34172 1 741 . 1 1 60 60 ALA N N 15 119.795 0.050 . . . . . . A 60 ALA N . 34172 1 742 . 1 1 61 61 LEU H H 1 7.567 0.050 . . . . . . A 61 LEU H . 34172 1 743 . 1 1 61 61 LEU HA H 1 4.061 0.050 . . . . . . A 61 LEU HA . 34172 1 744 . 1 1 61 61 LEU HB2 H 1 1.515 0.050 . . . . . . A 61 LEU HB2 . 34172 1 745 . 1 1 61 61 LEU HB3 H 1 1.964 0.050 . . . . . . A 61 LEU HB3 . 34172 1 746 . 1 1 61 61 LEU HG H 1 2.118 0.050 . . . . . . A 61 LEU HG . 34172 1 747 . 1 1 61 61 LEU HD11 H 1 0.891 0.050 . . . . . . A 61 LEU HD11 . 34172 1 748 . 1 1 61 61 LEU HD12 H 1 0.891 0.050 . . . . . . A 61 LEU HD12 . 34172 1 749 . 1 1 61 61 LEU HD13 H 1 0.891 0.050 . . . . . . A 61 LEU HD13 . 34172 1 750 . 1 1 61 61 LEU HD21 H 1 0.817 0.050 . . . . . . A 61 LEU HD21 . 34172 1 751 . 1 1 61 61 LEU HD22 H 1 0.817 0.050 . . . . . . A 61 LEU HD22 . 34172 1 752 . 1 1 61 61 LEU HD23 H 1 0.817 0.050 . . . . . . A 61 LEU HD23 . 34172 1 753 . 1 1 61 61 LEU C C 13 178.398 0.050 . . . . . . A 61 LEU C . 34172 1 754 . 1 1 61 61 LEU CA C 13 57.842 0.050 . . . . . . A 61 LEU CA . 34172 1 755 . 1 1 61 61 LEU CB C 13 42.217 0.050 . . . . . . A 61 LEU CB . 34172 1 756 . 1 1 61 61 LEU CG C 13 26.767 0.050 . . . . . . A 61 LEU CG . 34172 1 757 . 1 1 61 61 LEU CD1 C 13 25.375 0.050 . . . . . . A 61 LEU CD1 . 34172 1 758 . 1 1 61 61 LEU CD2 C 13 25.631 0.050 . . . . . . A 61 LEU CD2 . 34172 1 759 . 1 1 61 61 LEU N N 15 122.839 0.050 . . . . . . A 61 LEU N . 34172 1 760 . 1 1 62 62 ASP H H 1 8.392 0.050 . . . . . . A 62 ASP H . 34172 1 761 . 1 1 62 62 ASP HA H 1 4.341 0.050 . . . . . . A 62 ASP HA . 34172 1 762 . 1 1 62 62 ASP HB2 H 1 2.668 0.050 . . . . . . A 62 ASP HB2 . 34172 1 763 . 1 1 62 62 ASP HB3 H 1 2.668 0.050 . . . . . . A 62 ASP HB3 . 34172 1 764 . 1 1 62 62 ASP C C 13 176.906 0.050 . . . . . . A 62 ASP C . 34172 1 765 . 1 1 62 62 ASP CA C 13 56.599 0.050 . . . . . . A 62 ASP CA . 34172 1 766 . 1 1 62 62 ASP CB C 13 39.806 0.050 . . . . . . A 62 ASP CB . 34172 1 767 . 1 1 62 62 ASP N N 15 117.611 0.050 . . . . . . A 62 ASP N . 34172 1 768 . 1 1 63 63 SER H H 1 8.034 0.050 . . . . . . A 63 SER H . 34172 1 769 . 1 1 63 63 SER HA H 1 4.557 0.050 . . . . . . A 63 SER HA . 34172 1 770 . 1 1 63 63 SER HB2 H 1 3.939 0.050 . . . . . . A 63 SER HB2 . 34172 1 771 . 1 1 63 63 SER HB3 H 1 4.173 0.050 . . . . . . A 63 SER HB3 . 34172 1 772 . 1 1 63 63 SER C C 13 173.890 0.050 . . . . . . A 63 SER C . 34172 1 773 . 1 1 63 63 SER CA C 13 57.879 0.050 . . . . . . A 63 SER CA . 34172 1 774 . 1 1 63 63 SER CB C 13 64.461 0.050 . . . . . . A 63 SER CB . 34172 1 775 . 1 1 63 63 SER N N 15 112.725 0.050 . . . . . . A 63 SER N . 34172 1 776 . 1 1 64 64 PHE H H 1 7.396 0.050 . . . . . . A 64 PHE H . 34172 1 777 . 1 1 64 64 PHE HA H 1 3.865 0.050 . . . . . . A 64 PHE HA . 34172 1 778 . 1 1 64 64 PHE HB2 H 1 1.951 0.050 . . . . . . A 64 PHE HB2 . 34172 1 779 . 1 1 64 64 PHE HB3 H 1 2.510 0.050 . . . . . . A 64 PHE HB3 . 34172 1 780 . 1 1 64 64 PHE HD1 H 1 5.913 0.050 . . . . . . A 64 PHE HD1 . 34172 1 781 . 1 1 64 64 PHE HD2 H 1 5.913 0.050 . . . . . . A 64 PHE HD2 . 34172 1 782 . 1 1 64 64 PHE HE1 H 1 6.828 0.050 . . . . . . A 64 PHE HE1 . 34172 1 783 . 1 1 64 64 PHE HE2 H 1 6.828 0.050 . . . . . . A 64 PHE HE2 . 34172 1 784 . 1 1 64 64 PHE HZ H 1 6.865 0.050 . . . . . . A 64 PHE HZ . 34172 1 785 . 1 1 64 64 PHE C C 13 173.332 0.050 . . . . . . A 64 PHE C . 34172 1 786 . 1 1 64 64 PHE CA C 13 58.001 0.050 . . . . . . A 64 PHE CA . 34172 1 787 . 1 1 64 64 PHE CB C 13 39.529 0.050 . . . . . . A 64 PHE CB . 34172 1 788 . 1 1 64 64 PHE CD1 C 13 131.064 0.050 . . . . . . A 64 PHE CD1 . 34172 1 789 . 1 1 64 64 PHE CE1 C 13 130.667 0.050 . . . . . . A 64 PHE CE1 . 34172 1 790 . 1 1 64 64 PHE CZ C 13 127.804 0.050 . . . . . . A 64 PHE CZ . 34172 1 791 . 1 1 64 64 PHE N N 15 125.171 0.050 . . . . . . A 64 PHE N . 34172 1 792 . 1 1 65 65 ASP H H 1 7.497 0.050 . . . . . . A 65 ASP H . 34172 1 793 . 1 1 65 65 ASP HA H 1 4.258 0.050 . . . . . . A 65 ASP HA . 34172 1 794 . 1 1 65 65 ASP HB2 H 1 2.336 0.050 . . . . . . A 65 ASP HB2 . 34172 1 795 . 1 1 65 65 ASP HB3 H 1 2.336 0.050 . . . . . . A 65 ASP HB3 . 34172 1 796 . 1 1 65 65 ASP C C 13 174.611 0.050 . . . . . . A 65 ASP C . 34172 1 797 . 1 1 65 65 ASP CA C 13 52.462 0.050 . . . . . . A 65 ASP CA . 34172 1 798 . 1 1 65 65 ASP CB C 13 41.097 0.050 . . . . . . A 65 ASP CB . 34172 1 799 . 1 1 65 65 ASP N N 15 108.123 0.050 . . . . . . A 65 ASP N . 34172 1 800 . 1 1 66 66 ILE H H 1 7.543 0.050 . . . . . . A 66 ILE H . 34172 1 801 . 1 1 66 66 ILE HA H 1 3.868 0.050 . . . . . . A 66 ILE HA . 34172 1 802 . 1 1 66 66 ILE HB H 1 1.972 0.050 . . . . . . A 66 ILE HB . 34172 1 803 . 1 1 66 66 ILE HG12 H 1 1.341 0.050 . . . . . . A 66 ILE HG12 . 34172 1 804 . 1 1 66 66 ILE HG13 H 1 1.341 0.050 . . . . . . A 66 ILE HG13 . 34172 1 805 . 1 1 66 66 ILE HG21 H 1 0.942 0.050 . . . . . . A 66 ILE HG21 . 34172 1 806 . 1 1 66 66 ILE HG22 H 1 0.942 0.050 . . . . . . A 66 ILE HG22 . 34172 1 807 . 1 1 66 66 ILE HG23 H 1 0.942 0.050 . . . . . . A 66 ILE HG23 . 34172 1 808 . 1 1 66 66 ILE HD11 H 1 0.908 0.050 . . . . . . A 66 ILE HD11 . 34172 1 809 . 1 1 66 66 ILE HD12 H 1 0.908 0.050 . . . . . . A 66 ILE HD12 . 34172 1 810 . 1 1 66 66 ILE HD13 H 1 0.908 0.050 . . . . . . A 66 ILE HD13 . 34172 1 811 . 1 1 66 66 ILE C C 13 175.676 0.050 . . . . . . A 66 ILE C . 34172 1 812 . 1 1 66 66 ILE CA C 13 62.235 0.050 . . . . . . A 66 ILE CA . 34172 1 813 . 1 1 66 66 ILE CB C 13 38.710 0.050 . . . . . . A 66 ILE CB . 34172 1 814 . 1 1 66 66 ILE CG1 C 13 27.287 0.050 . . . . . . A 66 ILE CG1 . 34172 1 815 . 1 1 66 66 ILE CG2 C 13 18.356 0.050 . . . . . . A 66 ILE CG2 . 34172 1 816 . 1 1 66 66 ILE CD1 C 13 14.303 0.050 . . . . . . A 66 ILE CD1 . 34172 1 817 . 1 1 66 66 ILE N N 15 119.873 0.050 . . . . . . A 66 ILE N . 34172 1 818 . 1 1 67 67 ASN H H 1 8.134 0.050 . . . . . . A 67 ASN H . 34172 1 819 . 1 1 67 67 ASN HA H 1 4.555 0.050 . . . . . . A 67 ASN HA . 34172 1 820 . 1 1 67 67 ASN HB2 H 1 2.624 0.050 . . . . . . A 67 ASN HB2 . 34172 1 821 . 1 1 67 67 ASN HB3 H 1 2.686 0.050 . . . . . . A 67 ASN HB3 . 34172 1 822 . 1 1 67 67 ASN HD21 H 1 7.949 0.050 . . . . . . A 67 ASN HD21 . 34172 1 823 . 1 1 67 67 ASN HD22 H 1 6.846 0.050 . . . . . . A 67 ASN HD22 . 34172 1 824 . 1 1 67 67 ASN C C 13 175.726 0.050 . . . . . . A 67 ASN C . 34172 1 825 . 1 1 67 67 ASN CA C 13 54.307 0.050 . . . . . . A 67 ASN CA . 34172 1 826 . 1 1 67 67 ASN CB C 13 38.875 0.050 . . . . . . A 67 ASN CB . 34172 1 827 . 1 1 67 67 ASN N N 15 117.940 0.050 . . . . . . A 67 ASN N . 34172 1 828 . 1 1 67 67 ASN ND2 N 15 115.619 0.050 . . . . . . A 67 ASN ND2 . 34172 1 829 . 1 1 68 68 ARG H H 1 8.030 0.050 . . . . . . A 68 ARG H . 34172 1 830 . 1 1 68 68 ARG HA H 1 4.431 0.050 . . . . . . A 68 ARG HA . 34172 1 831 . 1 1 68 68 ARG HB2 H 1 1.958 0.050 . . . . . . A 68 ARG HB2 . 34172 1 832 . 1 1 68 68 ARG HB3 H 1 1.701 0.050 . . . . . . A 68 ARG HB3 . 34172 1 833 . 1 1 68 68 ARG HG2 H 1 1.387 0.050 . . . . . . A 68 ARG HG2 . 34172 1 834 . 1 1 68 68 ARG HG3 H 1 1.387 0.050 . . . . . . A 68 ARG HG3 . 34172 1 835 . 1 1 68 68 ARG HD2 H 1 3.012 0.050 . . . . . . A 68 ARG HD2 . 34172 1 836 . 1 1 68 68 ARG HD3 H 1 3.012 0.050 . . . . . . A 68 ARG HD3 . 34172 1 837 . 1 1 68 68 ARG C C 13 174.726 0.050 . . . . . . A 68 ARG C . 34172 1 838 . 1 1 68 68 ARG CA C 13 54.571 0.050 . . . . . . A 68 ARG CA . 34172 1 839 . 1 1 68 68 ARG CB C 13 31.163 0.050 . . . . . . A 68 ARG CB . 34172 1 840 . 1 1 68 68 ARG CG C 13 27.217 0.050 . . . . . . A 68 ARG CG . 34172 1 841 . 1 1 68 68 ARG CD C 13 43.253 0.050 . . . . . . A 68 ARG CD . 34172 1 842 . 1 1 68 68 ARG N N 15 120.970 0.050 . . . . . . A 68 ARG N . 34172 1 843 . 1 1 69 69 LYS H H 1 8.160 0.050 . . . . . . A 69 LYS H . 34172 1 844 . 1 1 69 69 LYS HA H 1 4.451 0.050 . . . . . . A 69 LYS HA . 34172 1 845 . 1 1 69 69 LYS HB2 H 1 1.885 0.050 . . . . . . A 69 LYS HB2 . 34172 1 846 . 1 1 69 69 LYS HB3 H 1 1.959 0.050 . . . . . . A 69 LYS HB3 . 34172 1 847 . 1 1 69 69 LYS HG2 H 1 1.588 0.050 . . . . . . A 69 LYS HG2 . 34172 1 848 . 1 1 69 69 LYS HG3 H 1 1.588 0.050 . . . . . . A 69 LYS HG3 . 34172 1 849 . 1 1 69 69 LYS HD2 H 1 1.609 0.050 . . . . . . A 69 LYS HD2 . 34172 1 850 . 1 1 69 69 LYS HD3 H 1 1.609 0.050 . . . . . . A 69 LYS HD3 . 34172 1 851 . 1 1 69 69 LYS HE2 H 1 2.990 0.050 . . . . . . A 69 LYS HE2 . 34172 1 852 . 1 1 69 69 LYS HE3 H 1 2.990 0.050 . . . . . . A 69 LYS HE3 . 34172 1 853 . 1 1 69 69 LYS C C 13 177.578 0.050 . . . . . . A 69 LYS C . 34172 1 854 . 1 1 69 69 LYS CA C 13 57.109 0.050 . . . . . . A 69 LYS CA . 34172 1 855 . 1 1 69 69 LYS CB C 13 32.995 0.050 . . . . . . A 69 LYS CB . 34172 1 856 . 1 1 69 69 LYS CG C 13 27.083 0.050 . . . . . . A 69 LYS CG . 34172 1 857 . 1 1 69 69 LYS CD C 13 28.957 0.050 . . . . . . A 69 LYS CD . 34172 1 858 . 1 1 69 69 LYS CE C 13 43.144 0.050 . . . . . . A 69 LYS CE . 34172 1 859 . 1 1 69 69 LYS N N 15 119.283 0.050 . . . . . . A 69 LYS N . 34172 1 860 . 1 1 70 70 PHE H H 1 9.034 0.050 . . . . . . A 70 PHE H . 34172 1 861 . 1 1 70 70 PHE HA H 1 4.126 0.050 . . . . . . A 70 PHE HA . 34172 1 862 . 1 1 70 70 PHE HB2 H 1 2.973 0.050 . . . . . . A 70 PHE HB2 . 34172 1 863 . 1 1 70 70 PHE HB3 H 1 3.002 0.050 . . . . . . A 70 PHE HB3 . 34172 1 864 . 1 1 70 70 PHE HD1 H 1 6.325 0.050 . . . . . . A 70 PHE HD1 . 34172 1 865 . 1 1 70 70 PHE HD2 H 1 6.325 0.050 . . . . . . A 70 PHE HD2 . 34172 1 866 . 1 1 70 70 PHE HE1 H 1 6.834 0.050 . . . . . . A 70 PHE HE1 . 34172 1 867 . 1 1 70 70 PHE HE2 H 1 6.834 0.050 . . . . . . A 70 PHE HE2 . 34172 1 868 . 1 1 70 70 PHE HZ H 1 6.938 0.050 . . . . . . A 70 PHE HZ . 34172 1 869 . 1 1 70 70 PHE C C 13 176.152 0.050 . . . . . . A 70 PHE C . 34172 1 870 . 1 1 70 70 PHE CA C 13 61.646 0.050 . . . . . . A 70 PHE CA . 34172 1 871 . 1 1 70 70 PHE CB C 13 38.847 0.050 . . . . . . A 70 PHE CB . 34172 1 872 . 1 1 70 70 PHE CD1 C 13 131.638 0.050 . . . . . . A 70 PHE CD1 . 34172 1 873 . 1 1 70 70 PHE CE1 C 13 131.038 0.050 . . . . . . A 70 PHE CE1 . 34172 1 874 . 1 1 70 70 PHE CZ C 13 129.711 0.050 . . . . . . A 70 PHE CZ . 34172 1 875 . 1 1 70 70 PHE N N 15 129.332 0.050 . . . . . . A 70 PHE N . 34172 1 876 . 1 1 71 71 SER H H 1 8.731 0.050 . . . . . . A 71 SER H . 34172 1 877 . 1 1 71 71 SER HA H 1 3.463 0.050 . . . . . . A 71 SER HA . 34172 1 878 . 1 1 71 71 SER HB2 H 1 2.715 0.050 . . . . . . A 71 SER HB2 . 34172 1 879 . 1 1 71 71 SER HB3 H 1 4.164 0.050 . . . . . . A 71 SER HB3 . 34172 1 880 . 1 1 71 71 SER C C 13 174.431 0.050 . . . . . . A 71 SER C . 34172 1 881 . 1 1 71 71 SER CA C 13 60.515 0.050 . . . . . . A 71 SER CA . 34172 1 882 . 1 1 71 71 SER CB C 13 60.806 0.050 . . . . . . A 71 SER CB . 34172 1 883 . 1 1 71 71 SER N N 15 114.459 0.050 . . . . . . A 71 SER N . 34172 1 884 . 1 1 72 72 THR H H 1 6.719 0.050 . . . . . . A 72 THR H . 34172 1 885 . 1 1 72 72 THR HA H 1 3.643 0.050 . . . . . . A 72 THR HA . 34172 1 886 . 1 1 72 72 THR HB H 1 4.116 0.050 . . . . . . A 72 THR HB . 34172 1 887 . 1 1 72 72 THR HG21 H 1 1.326 0.050 . . . . . . A 72 THR HG21 . 34172 1 888 . 1 1 72 72 THR HG22 H 1 1.326 0.050 . . . . . . A 72 THR HG22 . 34172 1 889 . 1 1 72 72 THR HG23 H 1 1.326 0.050 . . . . . . A 72 THR HG23 . 34172 1 890 . 1 1 72 72 THR C C 13 175.840 0.050 . . . . . . A 72 THR C . 34172 1 891 . 1 1 72 72 THR CA C 13 65.725 0.050 . . . . . . A 72 THR CA . 34172 1 892 . 1 1 72 72 THR CB C 13 68.741 0.050 . . . . . . A 72 THR CB . 34172 1 893 . 1 1 72 72 THR CG2 C 13 22.868 0.050 . . . . . . A 72 THR CG2 . 34172 1 894 . 1 1 72 72 THR N N 15 113.391 0.050 . . . . . . A 72 THR N . 34172 1 895 . 1 1 73 73 TRP H H 1 7.078 0.050 . . . . . . A 73 TRP H . 34172 1 896 . 1 1 73 73 TRP HA H 1 3.979 0.050 . . . . . . A 73 TRP HA . 34172 1 897 . 1 1 73 73 TRP HB2 H 1 3.212 0.050 . . . . . . A 73 TRP HB2 . 34172 1 898 . 1 1 73 73 TRP HB3 H 1 3.297 0.050 . . . . . . A 73 TRP HB3 . 34172 1 899 . 1 1 73 73 TRP HD1 H 1 7.341 0.050 . . . . . . A 73 TRP HD1 . 34172 1 900 . 1 1 73 73 TRP HE1 H 1 10.191 0.050 . . . . . . A 73 TRP HE1 . 34172 1 901 . 1 1 73 73 TRP HE3 H 1 6.594 0.050 . . . . . . A 73 TRP HE3 . 34172 1 902 . 1 1 73 73 TRP HZ2 H 1 7.185 0.050 . . . . . . A 73 TRP HZ2 . 34172 1 903 . 1 1 73 73 TRP HZ3 H 1 6.602 0.050 . . . . . . A 73 TRP HZ3 . 34172 1 904 . 1 1 73 73 TRP HH2 H 1 7.398 0.050 . . . . . . A 73 TRP HH2 . 34172 1 905 . 1 1 73 73 TRP C C 13 177.365 0.050 . . . . . . A 73 TRP C . 34172 1 906 . 1 1 73 73 TRP CA C 13 61.674 0.050 . . . . . . A 73 TRP CA . 34172 1 907 . 1 1 73 73 TRP CB C 13 29.241 0.050 . . . . . . A 73 TRP CB . 34172 1 908 . 1 1 73 73 TRP CD1 C 13 124.537 0.050 . . . . . . A 73 TRP CD1 . 34172 1 909 . 1 1 73 73 TRP CE3 C 13 120.320 0.050 . . . . . . A 73 TRP CE3 . 34172 1 910 . 1 1 73 73 TRP CZ2 C 13 114.170 0.050 . . . . . . A 73 TRP CZ2 . 34172 1 911 . 1 1 73 73 TRP CZ3 C 13 121.567 0.050 . . . . . . A 73 TRP CZ3 . 34172 1 912 . 1 1 73 73 TRP CH2 C 13 124.517 0.050 . . . . . . A 73 TRP CH2 . 34172 1 913 . 1 1 73 73 TRP N N 15 123.710 0.050 . . . . . . A 73 TRP N . 34172 1 914 . 1 1 73 73 TRP NE1 N 15 128.928 0.050 . . . . . . A 73 TRP NE1 . 34172 1 915 . 1 1 74 74 LEU H H 1 8.180 0.050 . . . . . . A 74 LEU H . 34172 1 916 . 1 1 74 74 LEU HA H 1 3.160 0.050 . . . . . . A 74 LEU HA . 34172 1 917 . 1 1 74 74 LEU HB2 H 1 0.230 0.050 . . . . . . A 74 LEU HB2 . 34172 1 918 . 1 1 74 74 LEU HB3 H 1 1.016 0.050 . . . . . . A 74 LEU HB3 . 34172 1 919 . 1 1 74 74 LEU HG H 1 0.819 0.050 . . . . . . A 74 LEU HG . 34172 1 920 . 1 1 74 74 LEU HD11 H 1 0.296 0.050 . . . . . . A 74 LEU HD11 . 34172 1 921 . 1 1 74 74 LEU HD12 H 1 0.296 0.050 . . . . . . A 74 LEU HD12 . 34172 1 922 . 1 1 74 74 LEU HD13 H 1 0.296 0.050 . . . . . . A 74 LEU HD13 . 34172 1 923 . 1 1 74 74 LEU HD21 H 1 0.340 0.050 . . . . . . A 74 LEU HD21 . 34172 1 924 . 1 1 74 74 LEU HD22 H 1 0.340 0.050 . . . . . . A 74 LEU HD22 . 34172 1 925 . 1 1 74 74 LEU HD23 H 1 0.340 0.050 . . . . . . A 74 LEU HD23 . 34172 1 926 . 1 1 74 74 LEU C C 13 178.627 0.050 . . . . . . A 74 LEU C . 34172 1 927 . 1 1 74 74 LEU CA C 13 57.125 0.050 . . . . . . A 74 LEU CA . 34172 1 928 . 1 1 74 74 LEU CB C 13 40.465 0.050 . . . . . . A 74 LEU CB . 34172 1 929 . 1 1 74 74 LEU CG C 13 26.941 0.050 . . . . . . A 74 LEU CG . 34172 1 930 . 1 1 74 74 LEU CD1 C 13 21.683 0.050 . . . . . . A 74 LEU CD1 . 34172 1 931 . 1 1 74 74 LEU CD2 C 13 26.396 0.050 . . . . . . A 74 LEU CD2 . 34172 1 932 . 1 1 74 74 LEU N N 15 120.433 0.050 . . . . . . A 74 LEU N . 34172 1 933 . 1 1 75 75 TYR H H 1 8.515 0.050 . . . . . . A 75 TYR H . 34172 1 934 . 1 1 75 75 TYR HA H 1 4.053 0.050 . . . . . . A 75 TYR HA . 34172 1 935 . 1 1 75 75 TYR HB2 H 1 2.908 0.050 . . . . . . A 75 TYR HB2 . 34172 1 936 . 1 1 75 75 TYR HB3 H 1 2.926 0.050 . . . . . . A 75 TYR HB3 . 34172 1 937 . 1 1 75 75 TYR HD1 H 1 6.539 0.050 . . . . . . A 75 TYR HD1 . 34172 1 938 . 1 1 75 75 TYR HD2 H 1 6.539 0.050 . . . . . . A 75 TYR HD2 . 34172 1 939 . 1 1 75 75 TYR HE1 H 1 6.598 0.050 . . . . . . A 75 TYR HE1 . 34172 1 940 . 1 1 75 75 TYR HE2 H 1 6.598 0.050 . . . . . . A 75 TYR HE2 . 34172 1 941 . 1 1 75 75 TYR C C 13 178.201 0.050 . . . . . . A 75 TYR C . 34172 1 942 . 1 1 75 75 TYR CA C 13 57.768 0.050 . . . . . . A 75 TYR CA . 34172 1 943 . 1 1 75 75 TYR CB C 13 35.694 0.050 . . . . . . A 75 TYR CB . 34172 1 944 . 1 1 75 75 TYR CD1 C 13 131.049 0.050 . . . . . . A 75 TYR CD1 . 34172 1 945 . 1 1 75 75 TYR CE1 C 13 116.966 0.050 . . . . . . A 75 TYR CE1 . 34172 1 946 . 1 1 75 75 TYR N N 15 117.723 0.050 . . . . . . A 75 TYR N . 34172 1 947 . 1 1 76 76 ARG H H 1 7.539 0.050 . . . . . . A 76 ARG H . 34172 1 948 . 1 1 76 76 ARG HA H 1 3.901 0.050 . . . . . . A 76 ARG HA . 34172 1 949 . 1 1 76 76 ARG HB2 H 1 1.816 0.050 . . . . . . A 76 ARG HB2 . 34172 1 950 . 1 1 76 76 ARG HB3 H 1 1.816 0.050 . . . . . . A 76 ARG HB3 . 34172 1 951 . 1 1 76 76 ARG HG2 H 1 1.765 0.050 . . . . . . A 76 ARG HG2 . 34172 1 952 . 1 1 76 76 ARG HG3 H 1 1.765 0.050 . . . . . . A 76 ARG HG3 . 34172 1 953 . 1 1 76 76 ARG HD2 H 1 3.154 0.050 . . . . . . A 76 ARG HD2 . 34172 1 954 . 1 1 76 76 ARG HD3 H 1 3.154 0.050 . . . . . . A 76 ARG HD3 . 34172 1 955 . 1 1 76 76 ARG C C 13 178.807 0.050 . . . . . . A 76 ARG C . 34172 1 956 . 1 1 76 76 ARG CA C 13 59.188 0.050 . . . . . . A 76 ARG CA . 34172 1 957 . 1 1 76 76 ARG CB C 13 29.093 0.050 . . . . . . A 76 ARG CB . 34172 1 958 . 1 1 76 76 ARG CG C 13 29.230 0.050 . . . . . . A 76 ARG CG . 34172 1 959 . 1 1 76 76 ARG CD C 13 42.953 0.050 . . . . . . A 76 ARG CD . 34172 1 960 . 1 1 76 76 ARG N N 15 119.272 0.050 . . . . . . A 76 ARG N . 34172 1 961 . 1 1 77 77 ILE H H 1 7.221 0.050 . . . . . . A 77 ILE H . 34172 1 962 . 1 1 77 77 ILE HA H 1 3.338 0.050 . . . . . . A 77 ILE HA . 34172 1 963 . 1 1 77 77 ILE HB H 1 1.461 0.050 . . . . . . A 77 ILE HB . 34172 1 964 . 1 1 77 77 ILE HG12 H 1 0.139 0.050 . . . . . . A 77 ILE HG12 . 34172 1 965 . 1 1 77 77 ILE HG13 H 1 0.755 0.050 . . . . . . A 77 ILE HG13 . 34172 1 966 . 1 1 77 77 ILE HG21 H 1 0.444 0.050 . . . . . . A 77 ILE HG21 . 34172 1 967 . 1 1 77 77 ILE HG22 H 1 0.444 0.050 . . . . . . A 77 ILE HG22 . 34172 1 968 . 1 1 77 77 ILE HG23 H 1 0.444 0.050 . . . . . . A 77 ILE HG23 . 34172 1 969 . 1 1 77 77 ILE HD11 H 1 -0.610 0.050 . . . . . . A 77 ILE HD11 . 34172 1 970 . 1 1 77 77 ILE HD12 H 1 -0.610 0.050 . . . . . . A 77 ILE HD12 . 34172 1 971 . 1 1 77 77 ILE HD13 H 1 -0.610 0.050 . . . . . . A 77 ILE HD13 . 34172 1 972 . 1 1 77 77 ILE C C 13 179.906 0.050 . . . . . . A 77 ILE C . 34172 1 973 . 1 1 77 77 ILE CA C 13 64.948 0.050 . . . . . . A 77 ILE CA . 34172 1 974 . 1 1 77 77 ILE CB C 13 37.206 0.050 . . . . . . A 77 ILE CB . 34172 1 975 . 1 1 77 77 ILE CG1 C 13 28.445 0.050 . . . . . . A 77 ILE CG1 . 34172 1 976 . 1 1 77 77 ILE CG2 C 13 16.805 0.050 . . . . . . A 77 ILE CG2 . 34172 1 977 . 1 1 77 77 ILE CD1 C 13 10.958 0.050 . . . . . . A 77 ILE CD1 . 34172 1 978 . 1 1 77 77 ILE N N 15 120.209 0.050 . . . . . . A 77 ILE N . 34172 1 979 . 1 1 78 78 ALA H H 1 8.727 0.050 . . . . . . A 78 ALA H . 34172 1 980 . 1 1 78 78 ALA HA H 1 3.619 0.050 . . . . . . A 78 ALA HA . 34172 1 981 . 1 1 78 78 ALA HB1 H 1 1.233 0.050 . . . . . . A 78 ALA HB1 . 34172 1 982 . 1 1 78 78 ALA HB2 H 1 1.233 0.050 . . . . . . A 78 ALA HB2 . 34172 1 983 . 1 1 78 78 ALA HB3 H 1 1.233 0.050 . . . . . . A 78 ALA HB3 . 34172 1 984 . 1 1 78 78 ALA C C 13 178.184 0.050 . . . . . . A 78 ALA C . 34172 1 985 . 1 1 78 78 ALA CA C 13 55.761 0.050 . . . . . . A 78 ALA CA . 34172 1 986 . 1 1 78 78 ALA CB C 13 18.388 0.050 . . . . . . A 78 ALA CB . 34172 1 987 . 1 1 78 78 ALA N N 15 125.224 0.050 . . . . . . A 78 ALA N . 34172 1 988 . 1 1 79 79 VAL H H 1 8.276 0.050 . . . . . . A 79 VAL H . 34172 1 989 . 1 1 79 79 VAL HA H 1 3.121 0.050 . . . . . . A 79 VAL HA . 34172 1 990 . 1 1 79 79 VAL HB H 1 1.893 0.050 . . . . . . A 79 VAL HB . 34172 1 991 . 1 1 79 79 VAL HG11 H 1 0.952 0.050 . . . . . . A 79 VAL HG11 . 34172 1 992 . 1 1 79 79 VAL HG12 H 1 0.952 0.050 . . . . . . A 79 VAL HG12 . 34172 1 993 . 1 1 79 79 VAL HG13 H 1 0.952 0.050 . . . . . . A 79 VAL HG13 . 34172 1 994 . 1 1 79 79 VAL HG21 H 1 0.642 0.050 . . . . . . A 79 VAL HG21 . 34172 1 995 . 1 1 79 79 VAL HG22 H 1 0.642 0.050 . . . . . . A 79 VAL HG22 . 34172 1 996 . 1 1 79 79 VAL HG23 H 1 0.642 0.050 . . . . . . A 79 VAL HG23 . 34172 1 997 . 1 1 79 79 VAL C C 13 177.365 0.050 . . . . . . A 79 VAL C . 34172 1 998 . 1 1 79 79 VAL CA C 13 67.292 0.050 . . . . . . A 79 VAL CA . 34172 1 999 . 1 1 79 79 VAL CB C 13 31.530 0.050 . . . . . . A 79 VAL CB . 34172 1 1000 . 1 1 79 79 VAL CG1 C 13 23.387 0.050 . . . . . . A 79 VAL CG1 . 34172 1 1001 . 1 1 79 79 VAL CG2 C 13 20.784 0.050 . . . . . . A 79 VAL CG2 . 34172 1 1002 . 1 1 79 79 VAL N N 15 118.082 0.050 . . . . . . A 79 VAL N . 34172 1 1003 . 1 1 80 80 ASN H H 1 8.047 0.050 . . . . . . A 80 ASN H . 34172 1 1004 . 1 1 80 80 ASN HA H 1 4.222 0.050 . . . . . . A 80 ASN HA . 34172 1 1005 . 1 1 80 80 ASN HB2 H 1 2.641 0.050 . . . . . . A 80 ASN HB2 . 34172 1 1006 . 1 1 80 80 ASN HB3 H 1 2.753 0.050 . . . . . . A 80 ASN HB3 . 34172 1 1007 . 1 1 80 80 ASN HD21 H 1 7.422 0.050 . . . . . . A 80 ASN HD21 . 34172 1 1008 . 1 1 80 80 ASN HD22 H 1 6.857 0.050 . . . . . . A 80 ASN HD22 . 34172 1 1009 . 1 1 80 80 ASN C C 13 177.873 0.050 . . . . . . A 80 ASN C . 34172 1 1010 . 1 1 80 80 ASN CA C 13 56.400 0.050 . . . . . . A 80 ASN CA . 34172 1 1011 . 1 1 80 80 ASN CB C 13 37.913 0.050 . . . . . . A 80 ASN CB . 34172 1 1012 . 1 1 80 80 ASN N N 15 118.195 0.050 . . . . . . A 80 ASN N . 34172 1 1013 . 1 1 80 80 ASN ND2 N 15 111.780 0.050 . . . . . . A 80 ASN ND2 . 34172 1 1014 . 1 1 81 81 THR H H 1 8.265 0.050 . . . . . . A 81 THR H . 34172 1 1015 . 1 1 81 81 THR HA H 1 3.797 0.050 . . . . . . A 81 THR HA . 34172 1 1016 . 1 1 81 81 THR HB H 1 4.134 0.050 . . . . . . A 81 THR HB . 34172 1 1017 . 1 1 81 81 THR HG21 H 1 1.133 0.050 . . . . . . A 81 THR HG21 . 34172 1 1018 . 1 1 81 81 THR HG22 H 1 1.133 0.050 . . . . . . A 81 THR HG22 . 34172 1 1019 . 1 1 81 81 THR HG23 H 1 1.133 0.050 . . . . . . A 81 THR HG23 . 34172 1 1020 . 1 1 81 81 THR C C 13 176.168 0.050 . . . . . . A 81 THR C . 34172 1 1021 . 1 1 81 81 THR CA C 13 67.138 0.050 . . . . . . A 81 THR CA . 34172 1 1022 . 1 1 81 81 THR CB C 13 68.565 0.050 . . . . . . A 81 THR CB . 34172 1 1023 . 1 1 81 81 THR CG2 C 13 21.186 0.050 . . . . . . A 81 THR CG2 . 34172 1 1024 . 1 1 81 81 THR N N 15 117.377 0.050 . . . . . . A 81 THR N . 34172 1 1025 . 1 1 82 82 ALA H H 1 8.126 0.050 . . . . . . A 82 ALA H . 34172 1 1026 . 1 1 82 82 ALA HA H 1 3.834 0.050 . . . . . . A 82 ALA HA . 34172 1 1027 . 1 1 82 82 ALA HB1 H 1 1.371 0.050 . . . . . . A 82 ALA HB1 . 34172 1 1028 . 1 1 82 82 ALA HB2 H 1 1.371 0.050 . . . . . . A 82 ALA HB2 . 34172 1 1029 . 1 1 82 82 ALA HB3 H 1 1.371 0.050 . . . . . . A 82 ALA HB3 . 34172 1 1030 . 1 1 82 82 ALA C C 13 178.152 0.050 . . . . . . A 82 ALA C . 34172 1 1031 . 1 1 82 82 ALA CA C 13 55.313 0.050 . . . . . . A 82 ALA CA . 34172 1 1032 . 1 1 82 82 ALA CB C 13 18.254 0.050 . . . . . . A 82 ALA CB . 34172 1 1033 . 1 1 82 82 ALA N N 15 124.902 0.050 . . . . . . A 82 ALA N . 34172 1 1034 . 1 1 83 83 LYS H H 1 8.296 0.050 . . . . . . A 83 LYS H . 34172 1 1035 . 1 1 83 83 LYS HA H 1 3.811 0.050 . . . . . . A 83 LYS HA . 34172 1 1036 . 1 1 83 83 LYS HB2 H 1 1.678 0.050 . . . . . . A 83 LYS HB2 . 34172 1 1037 . 1 1 83 83 LYS HB3 H 1 1.744 0.050 . . . . . . A 83 LYS HB3 . 34172 1 1038 . 1 1 83 83 LYS HG2 H 1 1.108 0.050 . . . . . . A 83 LYS HG2 . 34172 1 1039 . 1 1 83 83 LYS HG3 H 1 1.277 0.050 . . . . . . A 83 LYS HG3 . 34172 1 1040 . 1 1 83 83 LYS HD2 H 1 1.486 0.050 . . . . . . A 83 LYS HD2 . 34172 1 1041 . 1 1 83 83 LYS HD3 H 1 1.486 0.050 . . . . . . A 83 LYS HD3 . 34172 1 1042 . 1 1 83 83 LYS HE2 H 1 2.678 0.050 . . . . . . A 83 LYS HE2 . 34172 1 1043 . 1 1 83 83 LYS HE3 H 1 2.801 0.050 . . . . . . A 83 LYS HE3 . 34172 1 1044 . 1 1 83 83 LYS C C 13 178.807 0.050 . . . . . . A 83 LYS C . 34172 1 1045 . 1 1 83 83 LYS CA C 13 59.996 0.050 . . . . . . A 83 LYS CA . 34172 1 1046 . 1 1 83 83 LYS CB C 13 32.112 0.050 . . . . . . A 83 LYS CB . 34172 1 1047 . 1 1 83 83 LYS CG C 13 25.900 0.050 . . . . . . A 83 LYS CG . 34172 1 1048 . 1 1 83 83 LYS CD C 13 29.595 0.050 . . . . . . A 83 LYS CD . 34172 1 1049 . 1 1 83 83 LYS CE C 13 41.924 0.050 . . . . . . A 83 LYS CE . 34172 1 1050 . 1 1 83 83 LYS N N 15 115.894 0.050 . . . . . . A 83 LYS N . 34172 1 1051 . 1 1 84 84 ASN H H 1 7.795 0.050 . . . . . . A 84 ASN H . 34172 1 1052 . 1 1 84 84 ASN HA H 1 4.511 0.050 . . . . . . A 84 ASN HA . 34172 1 1053 . 1 1 84 84 ASN HB2 H 1 2.800 0.050 . . . . . . A 84 ASN HB2 . 34172 1 1054 . 1 1 84 84 ASN HB3 H 1 2.800 0.050 . . . . . . A 84 ASN HB3 . 34172 1 1055 . 1 1 84 84 ASN HD21 H 1 7.543 0.050 . . . . . . A 84 ASN HD21 . 34172 1 1056 . 1 1 84 84 ASN HD22 H 1 6.847 0.050 . . . . . . A 84 ASN HD22 . 34172 1 1057 . 1 1 84 84 ASN C C 13 176.840 0.050 . . . . . . A 84 ASN C . 34172 1 1058 . 1 1 84 84 ASN CA C 13 55.241 0.050 . . . . . . A 84 ASN CA . 34172 1 1059 . 1 1 84 84 ASN CB C 13 38.646 0.050 . . . . . . A 84 ASN CB . 34172 1 1060 . 1 1 84 84 ASN N N 15 116.601 0.050 . . . . . . A 84 ASN N . 34172 1 1061 . 1 1 84 84 ASN ND2 N 15 112.677 0.050 . . . . . . A 84 ASN ND2 . 34172 1 1062 . 1 1 85 85 TYR H H 1 7.942 0.050 . . . . . . A 85 TYR H . 34172 1 1063 . 1 1 85 85 TYR HA H 1 4.166 0.050 . . . . . . A 85 TYR HA . 34172 1 1064 . 1 1 85 85 TYR HB2 H 1 3.124 0.050 . . . . . . A 85 TYR HB2 . 34172 1 1065 . 1 1 85 85 TYR HB3 H 1 3.199 0.050 . . . . . . A 85 TYR HB3 . 34172 1 1066 . 1 1 85 85 TYR HD1 H 1 6.964 0.050 . . . . . . A 85 TYR HD1 . 34172 1 1067 . 1 1 85 85 TYR HD2 H 1 6.964 0.050 . . . . . . A 85 TYR HD2 . 34172 1 1068 . 1 1 85 85 TYR HE1 H 1 6.687 0.050 . . . . . . A 85 TYR HE1 . 34172 1 1069 . 1 1 85 85 TYR HE2 H 1 6.687 0.050 . . . . . . A 85 TYR HE2 . 34172 1 1070 . 1 1 85 85 TYR C C 13 177.135 0.050 . . . . . . A 85 TYR C . 34172 1 1071 . 1 1 85 85 TYR CA C 13 61.529 0.050 . . . . . . A 85 TYR CA . 34172 1 1072 . 1 1 85 85 TYR CB C 13 38.265 0.050 . . . . . . A 85 TYR CB . 34172 1 1073 . 1 1 85 85 TYR CD1 C 13 133.396 0.050 . . . . . . A 85 TYR CD1 . 34172 1 1074 . 1 1 85 85 TYR CE1 C 13 118.071 0.050 . . . . . . A 85 TYR CE1 . 34172 1 1075 . 1 1 85 85 TYR N N 15 122.909 0.050 . . . . . . A 85 TYR N . 34172 1 1076 . 1 1 86 86 LEU H H 1 7.803 0.050 . . . . . . A 86 LEU H . 34172 1 1077 . 1 1 86 86 LEU HA H 1 4.009 0.050 . . . . . . A 86 LEU HA . 34172 1 1078 . 1 1 86 86 LEU HB2 H 1 1.554 0.050 . . . . . . A 86 LEU HB2 . 34172 1 1079 . 1 1 86 86 LEU HB3 H 1 1.944 0.050 . . . . . . A 86 LEU HB3 . 34172 1 1080 . 1 1 86 86 LEU HG H 1 1.910 0.050 . . . . . . A 86 LEU HG . 34172 1 1081 . 1 1 86 86 LEU HD11 H 1 1.077 0.050 . . . . . . A 86 LEU HD11 . 34172 1 1082 . 1 1 86 86 LEU HD12 H 1 1.077 0.050 . . . . . . A 86 LEU HD12 . 34172 1 1083 . 1 1 86 86 LEU HD13 H 1 1.077 0.050 . . . . . . A 86 LEU HD13 . 34172 1 1084 . 1 1 86 86 LEU HD21 H 1 1.044 0.050 . . . . . . A 86 LEU HD21 . 34172 1 1085 . 1 1 86 86 LEU HD22 H 1 1.044 0.050 . . . . . . A 86 LEU HD22 . 34172 1 1086 . 1 1 86 86 LEU HD23 H 1 1.044 0.050 . . . . . . A 86 LEU HD23 . 34172 1 1087 . 1 1 86 86 LEU C C 13 179.152 0.050 . . . . . . A 86 LEU C . 34172 1 1088 . 1 1 86 86 LEU CA C 13 57.536 0.050 . . . . . . A 86 LEU CA . 34172 1 1089 . 1 1 86 86 LEU CB C 13 41.879 0.050 . . . . . . A 86 LEU CB . 34172 1 1090 . 1 1 86 86 LEU CG C 13 26.832 0.050 . . . . . . A 86 LEU CG . 34172 1 1091 . 1 1 86 86 LEU CD1 C 13 25.506 0.050 . . . . . . A 86 LEU CD1 . 34172 1 1092 . 1 1 86 86 LEU CD2 C 13 23.084 0.050 . . . . . . A 86 LEU CD2 . 34172 1 1093 . 1 1 86 86 LEU N N 15 119.197 0.050 . . . . . . A 86 LEU N . 34172 1 1094 . 1 1 87 87 VAL H H 1 7.687 0.050 . . . . . . A 87 VAL H . 34172 1 1095 . 1 1 87 87 VAL HA H 1 3.806 0.050 . . . . . . A 87 VAL HA . 34172 1 1096 . 1 1 87 87 VAL HB H 1 2.123 0.050 . . . . . . A 87 VAL HB . 34172 1 1097 . 1 1 87 87 VAL HG11 H 1 1.036 0.050 . . . . . . A 87 VAL HG11 . 34172 1 1098 . 1 1 87 87 VAL HG12 H 1 1.036 0.050 . . . . . . A 87 VAL HG12 . 34172 1 1099 . 1 1 87 87 VAL HG13 H 1 1.036 0.050 . . . . . . A 87 VAL HG13 . 34172 1 1100 . 1 1 87 87 VAL HG21 H 1 0.904 0.050 . . . . . . A 87 VAL HG21 . 34172 1 1101 . 1 1 87 87 VAL HG22 H 1 0.904 0.050 . . . . . . A 87 VAL HG22 . 34172 1 1102 . 1 1 87 87 VAL HG23 H 1 0.904 0.050 . . . . . . A 87 VAL HG23 . 34172 1 1103 . 1 1 87 87 VAL C C 13 178.217 0.050 . . . . . . A 87 VAL C . 34172 1 1104 . 1 1 87 87 VAL CA C 13 64.965 0.050 . . . . . . A 87 VAL CA . 34172 1 1105 . 1 1 87 87 VAL CB C 13 31.852 0.050 . . . . . . A 87 VAL CB . 34172 1 1106 . 1 1 87 87 VAL CG1 C 13 21.924 0.050 . . . . . . A 87 VAL CG1 . 34172 1 1107 . 1 1 87 87 VAL CG2 C 13 21.050 0.050 . . . . . . A 87 VAL CG2 . 34172 1 1108 . 1 1 87 87 VAL N N 15 118.947 0.050 . . . . . . A 87 VAL N . 34172 1 1109 . 1 1 88 88 ALA H H 1 7.994 0.050 . . . . . . A 88 ALA H . 34172 1 1110 . 1 1 88 88 ALA HA H 1 4.100 0.050 . . . . . . A 88 ALA HA . 34172 1 1111 . 1 1 88 88 ALA HB1 H 1 1.370 0.050 . . . . . . A 88 ALA HB1 . 34172 1 1112 . 1 1 88 88 ALA HB2 H 1 1.370 0.050 . . . . . . A 88 ALA HB2 . 34172 1 1113 . 1 1 88 88 ALA HB3 H 1 1.370 0.050 . . . . . . A 88 ALA HB3 . 34172 1 1114 . 1 1 88 88 ALA C C 13 179.102 0.050 . . . . . . A 88 ALA C . 34172 1 1115 . 1 1 88 88 ALA CA C 13 53.975 0.050 . . . . . . A 88 ALA CA . 34172 1 1116 . 1 1 88 88 ALA CB C 13 18.464 0.050 . . . . . . A 88 ALA CB . 34172 1 1117 . 1 1 88 88 ALA N N 15 123.718 0.050 . . . . . . A 88 ALA N . 34172 1 1118 . 1 1 89 89 GLN H H 1 7.930 0.050 . . . . . . A 89 GLN H . 34172 1 1119 . 1 1 89 89 GLN HA H 1 4.063 0.050 . . . . . . A 89 GLN HA . 34172 1 1120 . 1 1 89 89 GLN HB2 H 1 1.821 0.050 . . . . . . A 89 GLN HB2 . 34172 1 1121 . 1 1 89 89 GLN HB3 H 1 1.821 0.050 . . . . . . A 89 GLN HB3 . 34172 1 1122 . 1 1 89 89 GLN HG2 H 1 2.086 0.050 . . . . . . A 89 GLN HG2 . 34172 1 1123 . 1 1 89 89 GLN HG3 H 1 2.086 0.050 . . . . . . A 89 GLN HG3 . 34172 1 1124 . 1 1 89 89 GLN HE21 H 1 7.052 0.050 . . . . . . A 89 GLN HE21 . 34172 1 1125 . 1 1 89 89 GLN HE22 H 1 6.705 0.050 . . . . . . A 89 GLN HE22 . 34172 1 1126 . 1 1 89 89 GLN C C 13 177.234 0.050 . . . . . . A 89 GLN C . 34172 1 1127 . 1 1 89 89 GLN CA C 13 56.566 0.050 . . . . . . A 89 GLN CA . 34172 1 1128 . 1 1 89 89 GLN CB C 13 28.821 0.050 . . . . . . A 89 GLN CB . 34172 1 1129 . 1 1 89 89 GLN CG C 13 33.416 0.050 . . . . . . A 89 GLN CG . 34172 1 1130 . 1 1 89 89 GLN N N 15 116.381 0.050 . . . . . . A 89 GLN N . 34172 1 1131 . 1 1 89 89 GLN NE2 N 15 112.146 0.050 . . . . . . A 89 GLN NE2 . 34172 1 1132 . 1 1 90 90 GLY H H 1 7.993 0.050 . . . . . . A 90 GLY H . 34172 1 1133 . 1 1 90 90 GLY HA2 H 1 3.921 0.050 . . . . . . A 90 GLY HA2 . 34172 1 1134 . 1 1 90 90 GLY HA3 H 1 3.851 0.050 . . . . . . A 90 GLY HA3 . 34172 1 1135 . 1 1 90 90 GLY C C 13 174.791 0.050 . . . . . . A 90 GLY C . 34172 1 1136 . 1 1 90 90 GLY CA C 13 45.982 0.050 . . . . . . A 90 GLY CA . 34172 1 1137 . 1 1 90 90 GLY N N 15 107.538 0.050 . . . . . . A 90 GLY N . 34172 1 1138 . 1 1 91 91 ARG H H 1 7.847 0.050 . . . . . . A 91 ARG H . 34172 1 1139 . 1 1 91 91 ARG HA H 1 4.292 0.050 . . . . . . A 91 ARG HA . 34172 1 1140 . 1 1 91 91 ARG HB2 H 1 1.863 0.050 . . . . . . A 91 ARG HB2 . 34172 1 1141 . 1 1 91 91 ARG HB3 H 1 1.863 0.050 . . . . . . A 91 ARG HB3 . 34172 1 1142 . 1 1 91 91 ARG HG2 H 1 1.606 0.050 . . . . . . A 91 ARG HG2 . 34172 1 1143 . 1 1 91 91 ARG HG3 H 1 1.606 0.050 . . . . . . A 91 ARG HG3 . 34172 1 1144 . 1 1 91 91 ARG HD2 H 1 3.148 0.050 . . . . . . A 91 ARG HD2 . 34172 1 1145 . 1 1 91 91 ARG HD3 H 1 3.148 0.050 . . . . . . A 91 ARG HD3 . 34172 1 1146 . 1 1 91 91 ARG C C 13 176.496 0.050 . . . . . . A 91 ARG C . 34172 1 1147 . 1 1 91 91 ARG CA C 13 56.511 0.050 . . . . . . A 91 ARG CA . 34172 1 1148 . 1 1 91 91 ARG CB C 13 30.601 0.050 . . . . . . A 91 ARG CB . 34172 1 1149 . 1 1 91 91 ARG CG C 13 27.111 0.050 . . . . . . A 91 ARG CG . 34172 1 1150 . 1 1 91 91 ARG CD C 13 43.282 0.050 . . . . . . A 91 ARG CD . 34172 1 1151 . 1 1 91 91 ARG N N 15 119.636 0.050 . . . . . . A 91 ARG N . 34172 1 1152 . 1 1 92 92 ARG H H 1 8.056 0.050 . . . . . . A 92 ARG H . 34172 1 1153 . 1 1 92 92 ARG HA H 1 4.297 0.050 . . . . . . A 92 ARG HA . 34172 1 1154 . 1 1 92 92 ARG HB2 H 1 1.752 0.050 . . . . . . A 92 ARG HB2 . 34172 1 1155 . 1 1 92 92 ARG HB3 H 1 1.835 0.050 . . . . . . A 92 ARG HB3 . 34172 1 1156 . 1 1 92 92 ARG HG2 H 1 1.594 0.050 . . . . . . A 92 ARG HG2 . 34172 1 1157 . 1 1 92 92 ARG HG3 H 1 1.594 0.050 . . . . . . A 92 ARG HG3 . 34172 1 1158 . 1 1 92 92 ARG HD2 H 1 3.157 0.050 . . . . . . A 92 ARG HD2 . 34172 1 1159 . 1 1 92 92 ARG HD3 H 1 3.157 0.050 . . . . . . A 92 ARG HD3 . 34172 1 1160 . 1 1 92 92 ARG C C 13 176.496 0.050 . . . . . . A 92 ARG C . 34172 1 1161 . 1 1 92 92 ARG CA C 13 56.455 0.050 . . . . . . A 92 ARG CA . 34172 1 1162 . 1 1 92 92 ARG CB C 13 30.661 0.050 . . . . . . A 92 ARG CB . 34172 1 1163 . 1 1 92 92 ARG CG C 13 27.065 0.050 . . . . . . A 92 ARG CG . 34172 1 1164 . 1 1 92 92 ARG CD C 13 43.238 0.050 . . . . . . A 92 ARG CD . 34172 1 1165 . 1 1 92 92 ARG N N 15 120.512 0.050 . . . . . . A 92 ARG N . 34172 1 1166 . 1 1 93 93 LEU H H 1 8.073 0.050 . . . . . . A 93 LEU H . 34172 1 1167 . 1 1 93 93 LEU HA H 1 4.267 0.050 . . . . . . A 93 LEU HA . 34172 1 1168 . 1 1 93 93 LEU HB2 H 1 1.542 0.050 . . . . . . A 93 LEU HB2 . 34172 1 1169 . 1 1 93 93 LEU HB3 H 1 1.618 0.050 . . . . . . A 93 LEU HB3 . 34172 1 1170 . 1 1 93 93 LEU HD11 H 1 0.866 0.050 . . . . . . A 93 LEU HD11 . 34172 1 1171 . 1 1 93 93 LEU HD12 H 1 0.866 0.050 . . . . . . A 93 LEU HD12 . 34172 1 1172 . 1 1 93 93 LEU HD13 H 1 0.866 0.050 . . . . . . A 93 LEU HD13 . 34172 1 1173 . 1 1 93 93 LEU HD21 H 1 0.825 0.050 . . . . . . A 93 LEU HD21 . 34172 1 1174 . 1 1 93 93 LEU HD22 H 1 0.825 0.050 . . . . . . A 93 LEU HD22 . 34172 1 1175 . 1 1 93 93 LEU HD23 H 1 0.825 0.050 . . . . . . A 93 LEU HD23 . 34172 1 1176 . 1 1 93 93 LEU C C 13 177.201 0.050 . . . . . . A 93 LEU C . 34172 1 1177 . 1 1 93 93 LEU CA C 13 55.454 0.050 . . . . . . A 93 LEU CA . 34172 1 1178 . 1 1 93 93 LEU CB C 13 42.220 0.050 . . . . . . A 93 LEU CB . 34172 1 1179 . 1 1 93 93 LEU CD1 C 13 24.937 0.050 . . . . . . A 93 LEU CD1 . 34172 1 1180 . 1 1 93 93 LEU N N 15 122.323 0.050 . . . . . . A 93 LEU N . 34172 1 1181 . 1 1 94 94 GLU H H 1 8.250 0.050 . . . . . . A 94 GLU H . 34172 1 1182 . 1 1 94 94 GLU HA H 1 4.246 0.050 . . . . . . A 94 GLU HA . 34172 1 1183 . 1 1 94 94 GLU HB2 H 1 1.916 0.050 . . . . . . A 94 GLU HB2 . 34172 1 1184 . 1 1 94 94 GLU HB3 H 1 2.006 0.050 . . . . . . A 94 GLU HB3 . 34172 1 1185 . 1 1 94 94 GLU HG2 H 1 2.199 0.050 . . . . . . A 94 GLU HG2 . 34172 1 1186 . 1 1 94 94 GLU HG3 H 1 2.240 0.050 . . . . . . A 94 GLU HG3 . 34172 1 1187 . 1 1 94 94 GLU C C 13 176.086 0.050 . . . . . . A 94 GLU C . 34172 1 1188 . 1 1 94 94 GLU CA C 13 56.400 0.050 . . . . . . A 94 GLU CA . 34172 1 1189 . 1 1 94 94 GLU CB C 13 30.211 0.050 . . . . . . A 94 GLU CB . 34172 1 1190 . 1 1 94 94 GLU CG C 13 36.174 0.050 . . . . . . A 94 GLU CG . 34172 1 1191 . 1 1 94 94 GLU N N 15 120.961 0.050 . . . . . . A 94 GLU N . 34172 1 1192 . 1 1 95 95 LEU H H 1 7.884 0.050 . . . . . . A 95 LEU H . 34172 1 1193 . 1 1 95 95 LEU HA H 1 4.306 0.050 . . . . . . A 95 LEU HA . 34172 1 1194 . 1 1 95 95 LEU HB2 H 1 1.550 0.050 . . . . . . A 95 LEU HB2 . 34172 1 1195 . 1 1 95 95 LEU HB3 H 1 1.604 0.050 . . . . . . A 95 LEU HB3 . 34172 1 1196 . 1 1 95 95 LEU HD11 H 1 0.877 0.050 . . . . . . A 95 LEU HD11 . 34172 1 1197 . 1 1 95 95 LEU HD12 H 1 0.877 0.050 . . . . . . A 95 LEU HD12 . 34172 1 1198 . 1 1 95 95 LEU HD13 H 1 0.877 0.050 . . . . . . A 95 LEU HD13 . 34172 1 1199 . 1 1 95 95 LEU HD21 H 1 0.854 0.050 . . . . . . A 95 LEU HD21 . 34172 1 1200 . 1 1 95 95 LEU HD22 H 1 0.854 0.050 . . . . . . A 95 LEU HD22 . 34172 1 1201 . 1 1 95 95 LEU HD23 H 1 0.854 0.050 . . . . . . A 95 LEU HD23 . 34172 1 1202 . 1 1 95 95 LEU CA C 13 55.288 0.050 . . . . . . A 95 LEU CA . 34172 1 1203 . 1 1 95 95 LEU CB C 13 42.242 0.050 . . . . . . A 95 LEU CB . 34172 1 1204 . 1 1 95 95 LEU N N 15 121.548 0.050 . . . . . . A 95 LEU N . 34172 1 1205 . 2 2 1 1 GNG H1' H 1 6.048 0.050 . . . . . . B 96 GNG H1' . 34172 1 1206 . 2 2 1 1 GNG H2'1 H 1 2.605 0.050 . . . . . . B 96 GNG H2'1 . 34172 1 1207 . 2 2 1 1 GNG H2'2 H 1 2.585 0.050 . . . . . . B 96 GNG H2'2 . 34172 1 1208 . 2 2 1 1 GNG H3' H 1 4.808 0.050 . . . . . . B 96 GNG H3' . 34172 1 1209 . 2 2 1 1 GNG H4' H 1 4.185 0.050 . . . . . . B 96 GNG H4' . 34172 1 1210 . 2 2 1 1 GNG H5'1 H 1 3.740 0.050 . . . . . . B 96 GNG H5'1 . 34172 1 1211 . 2 2 1 1 GNG H5'2 H 1 3.727 0.050 . . . . . . B 96 GNG H5'2 . 34172 1 1212 . 2 2 1 1 GNG H8 H 1 7.802 0.050 . . . . . . B 96 GNG H8 . 34172 1 1213 . 2 2 2 2 DT H1' H 1 5.911 0.050 . . . . . . B 97 DT H1' . 34172 1 1214 . 2 2 2 2 DT H2' H 1 2.090 0.050 . . . . . . B 97 DT H2' . 34172 1 1215 . 2 2 2 2 DT H2'' H 1 1.767 0.050 . . . . . . B 97 DT H2'' . 34172 1 1216 . 2 2 2 2 DT H3' H 1 4.710 0.050 . . . . . . B 97 DT H3' . 34172 1 1217 . 2 2 2 2 DT H4' H 1 4.097 0.050 . . . . . . B 97 DT H4' . 34172 1 1218 . 2 2 2 2 DT H5' H 1 3.986 0.050 . . . . . . B 97 DT H5' . 34172 1 1219 . 2 2 2 2 DT H5'' H 1 3.953 0.050 . . . . . . B 97 DT H5'' . 34172 1 1220 . 2 2 2 2 DT H6 H 1 7.265 0.050 . . . . . . B 97 DT H6 . 34172 1 1221 . 2 2 2 2 DT H71 H 1 1.642 0.050 . . . . . . B 97 DT H71 . 34172 1 1222 . 2 2 2 2 DT H72 H 1 1.642 0.050 . . . . . . B 97 DT H72 . 34172 1 1223 . 2 2 2 2 DT H73 H 1 1.642 0.050 . . . . . . B 97 DT H73 . 34172 1 1224 . 2 2 3 3 DA H1' H 1 5.857 0.050 . . . . . . B 98 DA H1' . 34172 1 1225 . 2 2 3 3 DA H2 H 1 7.771 0.050 . . . . . . B 98 DA H2 . 34172 1 1226 . 2 2 3 3 DA H2' H 1 2.536 0.050 . . . . . . B 98 DA H2' . 34172 1 1227 . 2 2 3 3 DA H2'' H 1 2.442 0.050 . . . . . . B 98 DA H2'' . 34172 1 1228 . 2 2 3 3 DA H3' H 1 4.875 0.050 . . . . . . B 98 DA H3' . 34172 1 1229 . 2 2 3 3 DA H4' H 1 4.237 0.050 . . . . . . B 98 DA H4' . 34172 1 1230 . 2 2 3 3 DA H5' H 1 3.992 0.050 . . . . . . B 98 DA H5' . 34172 1 1231 . 2 2 3 3 DA H5'' H 1 3.901 0.050 . . . . . . B 98 DA H5'' . 34172 1 1232 . 2 2 3 3 DA H8 H 1 8.099 0.050 . . . . . . B 98 DA H8 . 34172 1 1233 . 2 2 4 4 DA H1' H 1 5.725 0.050 . . . . . . B 99 DA H1' . 34172 1 1234 . 2 2 4 4 DA H2' H 1 2.487 0.050 . . . . . . B 99 DA H2' . 34172 1 1235 . 2 2 4 4 DA H2'' H 1 2.371 0.050 . . . . . . B 99 DA H2'' . 34172 1 1236 . 2 2 4 4 DA H3' H 1 4.899 0.050 . . . . . . B 99 DA H3' . 34172 1 1237 . 2 2 4 4 DA H4' H 1 4.262 0.050 . . . . . . B 99 DA H4' . 34172 1 1238 . 2 2 4 4 DA H5' H 1 4.061 0.050 . . . . . . B 99 DA H5' . 34172 1 1239 . 2 2 4 4 DA H5'' H 1 4.045 0.050 . . . . . . B 99 DA H5'' . 34172 1 1240 . 2 2 4 4 DA H8 H 1 8.021 0.050 . . . . . . B 99 DA H8 . 34172 1 1241 . 2 2 5 5 DA H1' H 1 5.833 0.050 . . . . . . B 100 DA H1' . 34172 1 1242 . 2 2 5 5 DA H2' H 1 2.499 0.050 . . . . . . B 100 DA H2' . 34172 1 1243 . 2 2 5 5 DA H2'' H 1 2.378 0.050 . . . . . . B 100 DA H2'' . 34172 1 1244 . 2 2 5 5 DA H3' H 1 4.902 0.050 . . . . . . B 100 DA H3' . 34172 1 1245 . 2 2 5 5 DA H4' H 1 4.268 0.050 . . . . . . B 100 DA H4' . 34172 1 1246 . 2 2 5 5 DA H5' H 1 4.058 0.050 . . . . . . B 100 DA H5' . 34172 1 1247 . 2 2 5 5 DA H5'' H 1 4.044 0.050 . . . . . . B 100 DA H5'' . 34172 1 1248 . 2 2 5 5 DA H8 H 1 8.002 0.050 . . . . . . B 100 DA H8 . 34172 1 1249 . 2 2 6 6 DA H1' H 1 6.152 0.050 . . . . . . B 101 DA H1' . 34172 1 1250 . 2 2 6 6 DA H2' H 1 2.579 0.050 . . . . . . B 101 DA H2' . 34172 1 1251 . 2 2 6 6 DA H2'' H 1 2.392 0.050 . . . . . . B 101 DA H2'' . 34172 1 1252 . 2 2 6 6 DA H3' H 1 4.679 0.050 . . . . . . B 101 DA H3' . 34172 1 1253 . 2 2 6 6 DA H4' H 1 4.258 0.050 . . . . . . B 101 DA H4' . 34172 1 1254 . 2 2 6 6 DA H5' H 1 4.153 0.050 . . . . . . B 101 DA H5' . 34172 1 1255 . 2 2 6 6 DA H5'' H 1 4.079 0.050 . . . . . . B 101 DA H5'' . 34172 1 1256 . 2 2 6 6 DA H8 H 1 8.160 0.050 . . . . . . B 101 DA H8 . 34172 1 stop_ save_