data_28009 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28009 _Entry.Title ; HRASG12VGMPPNP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-09-05 _Entry.Accession_date 2019-09-05 _Entry.Last_release_date 2019-09-05 _Entry.Original_release_date 2019-09-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_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 Yanan He . . . . 28009 2 Yingwei Chen . . . . 28009 3 Biao Ruan . . . . 28009 4 Richard Simmerman . . . . 28009 5 Yihong Chen . . . . 28009 6 Ruixue Wang . . . . 28009 7 Kyle Garagusi . . . . 28009 8 Raquel Godoy-Ruiz . . . . 28009 9 Harlan King . . . . 28009 10 Gregory Custer . . . . 28009 11 Travis Gallagher . . . . 28009 12 David Rozak . . . . 28009 13 Melani Solomon . . . . 28009 14 Silvia Muro . . . . 28009 15 David Weber . . . . 28009 16 Thomas Fuerst . . . . 28009 17 'Eric A' Toth . . . . 28009 18 Philp Bryan . . . . 28009 19 John Orban . . . . 28009 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28009 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 400 28009 '15N chemical shifts' 126 28009 '1H chemical shifts' 126 28009 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 . . 2021-08-17 . original BMRB . 28009 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 28008 HRASG12VGDP 28009 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28009 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33674772 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Engineering subtilisin proteases that specifically degrade active RAS ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Commun. Biol.' _Citation.Journal_name_full 'Communications biology' _Citation.Journal_volume 4 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2399-3642 _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 299 _Citation.Page_last 299 _Citation.Year 2021 _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 Yingwei Chen Y. . . . 28009 1 2 Eric Toth E. A. . . 28009 1 3 Biao Ruan B. . . . 28009 1 4 'Eun Jung' Choi E. J. . . 28009 1 5 Richard Simmerman R. . . . 28009 1 6 Yihong Chen Y. . . . 28009 1 7 Yanan He Y. . . . 28009 1 8 Ruixue Wang R. . . . 28009 1 9 Raquel Godoy-Ruiz R. . . . 28009 1 10 Harlan King H. . . . 28009 1 11 Gregory Custer G. . . . 28009 1 12 D. 'Travis Gallagher' D. . . . 28009 1 13 David Rozak D. A. . . 28009 1 14 Melani Solomon M. . . . 28009 1 15 Silvia Muro S. . . . 28009 1 16 David Weber D. J. . . 28009 1 17 John Orban J. . . . 28009 1 18 Thomas Fuerst T. R. . . 28009 1 19 Philip Bryan P. N. . . 28009 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28009 _Assembly.ID 1 _Assembly.Name HRASG12VGMPPNP _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 HRASG12VGMPPNP 1 $HRASG12VGMPPNP A . yes native no no . . . 28009 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HRASG12VGMPPNP _Entity.Sf_category entity _Entity.Sf_framecode HRASG12VGMPPNP _Entity.Entry_ID 28009 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HRASG12VGMPPNP _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPHMTEYKLVVVGAVGVGKS ALTIQLIQNHFVDEYDPTIE DSYRKQVVIDGETCLLDILD TAGQEEYSAMRDQYMRTGEG FLCVFAINNTKSFEDIHQYR EQIKRVKDSDDVPMVLVGNK CDLAARTVESRQAQDLARSY GIPYIETSAKTRQGVEDAFY TLVREIRQHK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 170 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 28009 1 2 . PRO . 28009 1 3 . HIS . 28009 1 4 . MET . 28009 1 5 . THR . 28009 1 6 . GLU . 28009 1 7 . TYR . 28009 1 8 . LYS . 28009 1 9 . LEU . 28009 1 10 . VAL . 28009 1 11 . VAL . 28009 1 12 . VAL . 28009 1 13 . GLY . 28009 1 14 . ALA . 28009 1 15 . VAL . 28009 1 16 . GLY . 28009 1 17 . VAL . 28009 1 18 . GLY . 28009 1 19 . LYS . 28009 1 20 . SER . 28009 1 21 . ALA . 28009 1 22 . LEU . 28009 1 23 . THR . 28009 1 24 . ILE . 28009 1 25 . GLN . 28009 1 26 . LEU . 28009 1 27 . ILE . 28009 1 28 . GLN . 28009 1 29 . ASN . 28009 1 30 . HIS . 28009 1 31 . PHE . 28009 1 32 . VAL . 28009 1 33 . ASP . 28009 1 34 . GLU . 28009 1 35 . TYR . 28009 1 36 . ASP . 28009 1 37 . PRO . 28009 1 38 . THR . 28009 1 39 . ILE . 28009 1 40 . GLU . 28009 1 41 . ASP . 28009 1 42 . SER . 28009 1 43 . TYR . 28009 1 44 . ARG . 28009 1 45 . LYS . 28009 1 46 . GLN . 28009 1 47 . VAL . 28009 1 48 . VAL . 28009 1 49 . ILE . 28009 1 50 . ASP . 28009 1 51 . GLY . 28009 1 52 . GLU . 28009 1 53 . THR . 28009 1 54 . CYS . 28009 1 55 . LEU . 28009 1 56 . LEU . 28009 1 57 . ASP . 28009 1 58 . ILE . 28009 1 59 . LEU . 28009 1 60 . ASP . 28009 1 61 . THR . 28009 1 62 . ALA . 28009 1 63 . GLY . 28009 1 64 . GLN . 28009 1 65 . GLU . 28009 1 66 . GLU . 28009 1 67 . TYR . 28009 1 68 . SER . 28009 1 69 . ALA . 28009 1 70 . MET . 28009 1 71 . ARG . 28009 1 72 . ASP . 28009 1 73 . GLN . 28009 1 74 . TYR . 28009 1 75 . MET . 28009 1 76 . ARG . 28009 1 77 . THR . 28009 1 78 . GLY . 28009 1 79 . GLU . 28009 1 80 . GLY . 28009 1 81 . PHE . 28009 1 82 . LEU . 28009 1 83 . CYS . 28009 1 84 . VAL . 28009 1 85 . PHE . 28009 1 86 . ALA . 28009 1 87 . ILE . 28009 1 88 . ASN . 28009 1 89 . ASN . 28009 1 90 . THR . 28009 1 91 . LYS . 28009 1 92 . SER . 28009 1 93 . PHE . 28009 1 94 . GLU . 28009 1 95 . ASP . 28009 1 96 . ILE . 28009 1 97 . HIS . 28009 1 98 . GLN . 28009 1 99 . TYR . 28009 1 100 . ARG . 28009 1 101 . GLU . 28009 1 102 . GLN . 28009 1 103 . ILE . 28009 1 104 . LYS . 28009 1 105 . ARG . 28009 1 106 . VAL . 28009 1 107 . LYS . 28009 1 108 . ASP . 28009 1 109 . SER . 28009 1 110 . ASP . 28009 1 111 . ASP . 28009 1 112 . VAL . 28009 1 113 . PRO . 28009 1 114 . MET . 28009 1 115 . VAL . 28009 1 116 . LEU . 28009 1 117 . VAL . 28009 1 118 . GLY . 28009 1 119 . ASN . 28009 1 120 . LYS . 28009 1 121 . CYS . 28009 1 122 . ASP . 28009 1 123 . LEU . 28009 1 124 . ALA . 28009 1 125 . ALA . 28009 1 126 . ARG . 28009 1 127 . THR . 28009 1 128 . VAL . 28009 1 129 . GLU . 28009 1 130 . SER . 28009 1 131 . ARG . 28009 1 132 . GLN . 28009 1 133 . ALA . 28009 1 134 . GLN . 28009 1 135 . ASP . 28009 1 136 . LEU . 28009 1 137 . ALA . 28009 1 138 . ARG . 28009 1 139 . SER . 28009 1 140 . TYR . 28009 1 141 . GLY . 28009 1 142 . ILE . 28009 1 143 . PRO . 28009 1 144 . TYR . 28009 1 145 . ILE . 28009 1 146 . GLU . 28009 1 147 . THR . 28009 1 148 . SER . 28009 1 149 . ALA . 28009 1 150 . LYS . 28009 1 151 . THR . 28009 1 152 . ARG . 28009 1 153 . GLN . 28009 1 154 . GLY . 28009 1 155 . VAL . 28009 1 156 . GLU . 28009 1 157 . ASP . 28009 1 158 . ALA . 28009 1 159 . PHE . 28009 1 160 . TYR . 28009 1 161 . THR . 28009 1 162 . LEU . 28009 1 163 . VAL . 28009 1 164 . ARG . 28009 1 165 . GLU . 28009 1 166 . ILE . 28009 1 167 . ARG . 28009 1 168 . GLN . 28009 1 169 . HIS . 28009 1 170 . LYS . 28009 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 28009 1 . PRO 2 2 28009 1 . HIS 3 3 28009 1 . MET 4 4 28009 1 . THR 5 5 28009 1 . GLU 6 6 28009 1 . TYR 7 7 28009 1 . LYS 8 8 28009 1 . LEU 9 9 28009 1 . VAL 10 10 28009 1 . VAL 11 11 28009 1 . VAL 12 12 28009 1 . GLY 13 13 28009 1 . ALA 14 14 28009 1 . VAL 15 15 28009 1 . GLY 16 16 28009 1 . VAL 17 17 28009 1 . GLY 18 18 28009 1 . LYS 19 19 28009 1 . SER 20 20 28009 1 . ALA 21 21 28009 1 . LEU 22 22 28009 1 . THR 23 23 28009 1 . ILE 24 24 28009 1 . GLN 25 25 28009 1 . LEU 26 26 28009 1 . ILE 27 27 28009 1 . GLN 28 28 28009 1 . ASN 29 29 28009 1 . HIS 30 30 28009 1 . PHE 31 31 28009 1 . VAL 32 32 28009 1 . ASP 33 33 28009 1 . GLU 34 34 28009 1 . TYR 35 35 28009 1 . ASP 36 36 28009 1 . PRO 37 37 28009 1 . THR 38 38 28009 1 . ILE 39 39 28009 1 . GLU 40 40 28009 1 . ASP 41 41 28009 1 . SER 42 42 28009 1 . TYR 43 43 28009 1 . ARG 44 44 28009 1 . LYS 45 45 28009 1 . GLN 46 46 28009 1 . VAL 47 47 28009 1 . VAL 48 48 28009 1 . ILE 49 49 28009 1 . ASP 50 50 28009 1 . GLY 51 51 28009 1 . GLU 52 52 28009 1 . THR 53 53 28009 1 . CYS 54 54 28009 1 . LEU 55 55 28009 1 . LEU 56 56 28009 1 . ASP 57 57 28009 1 . ILE 58 58 28009 1 . LEU 59 59 28009 1 . ASP 60 60 28009 1 . THR 61 61 28009 1 . ALA 62 62 28009 1 . GLY 63 63 28009 1 . GLN 64 64 28009 1 . GLU 65 65 28009 1 . GLU 66 66 28009 1 . TYR 67 67 28009 1 . SER 68 68 28009 1 . ALA 69 69 28009 1 . MET 70 70 28009 1 . ARG 71 71 28009 1 . ASP 72 72 28009 1 . GLN 73 73 28009 1 . TYR 74 74 28009 1 . MET 75 75 28009 1 . ARG 76 76 28009 1 . THR 77 77 28009 1 . GLY 78 78 28009 1 . GLU 79 79 28009 1 . GLY 80 80 28009 1 . PHE 81 81 28009 1 . LEU 82 82 28009 1 . CYS 83 83 28009 1 . VAL 84 84 28009 1 . PHE 85 85 28009 1 . ALA 86 86 28009 1 . ILE 87 87 28009 1 . ASN 88 88 28009 1 . ASN 89 89 28009 1 . THR 90 90 28009 1 . LYS 91 91 28009 1 . SER 92 92 28009 1 . PHE 93 93 28009 1 . GLU 94 94 28009 1 . ASP 95 95 28009 1 . ILE 96 96 28009 1 . HIS 97 97 28009 1 . GLN 98 98 28009 1 . TYR 99 99 28009 1 . ARG 100 100 28009 1 . GLU 101 101 28009 1 . GLN 102 102 28009 1 . ILE 103 103 28009 1 . LYS 104 104 28009 1 . ARG 105 105 28009 1 . VAL 106 106 28009 1 . LYS 107 107 28009 1 . ASP 108 108 28009 1 . SER 109 109 28009 1 . ASP 110 110 28009 1 . ASP 111 111 28009 1 . VAL 112 112 28009 1 . PRO 113 113 28009 1 . MET 114 114 28009 1 . VAL 115 115 28009 1 . LEU 116 116 28009 1 . VAL 117 117 28009 1 . GLY 118 118 28009 1 . ASN 119 119 28009 1 . LYS 120 120 28009 1 . CYS 121 121 28009 1 . ASP 122 122 28009 1 . LEU 123 123 28009 1 . ALA 124 124 28009 1 . ALA 125 125 28009 1 . ARG 126 126 28009 1 . THR 127 127 28009 1 . VAL 128 128 28009 1 . GLU 129 129 28009 1 . SER 130 130 28009 1 . ARG 131 131 28009 1 . GLN 132 132 28009 1 . ALA 133 133 28009 1 . GLN 134 134 28009 1 . ASP 135 135 28009 1 . LEU 136 136 28009 1 . ALA 137 137 28009 1 . ARG 138 138 28009 1 . SER 139 139 28009 1 . TYR 140 140 28009 1 . GLY 141 141 28009 1 . ILE 142 142 28009 1 . PRO 143 143 28009 1 . TYR 144 144 28009 1 . ILE 145 145 28009 1 . GLU 146 146 28009 1 . THR 147 147 28009 1 . SER 148 148 28009 1 . ALA 149 149 28009 1 . LYS 150 150 28009 1 . THR 151 151 28009 1 . ARG 152 152 28009 1 . GLN 153 153 28009 1 . GLY 154 154 28009 1 . VAL 155 155 28009 1 . GLU 156 156 28009 1 . ASP 157 157 28009 1 . ALA 158 158 28009 1 . PHE 159 159 28009 1 . TYR 160 160 28009 1 . THR 161 161 28009 1 . LEU 162 162 28009 1 . VAL 163 163 28009 1 . ARG 164 164 28009 1 . GLU 165 165 28009 1 . ILE 166 166 28009 1 . ARG 167 167 28009 1 . GLN 168 168 28009 1 . HIS 169 169 28009 1 . LYS 170 170 28009 1 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 28009 _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 $HRASG12VGMPPNP . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 28009 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 28009 _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 $HRASG12VGMPPNP . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pG58 . . . 28009 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 28009 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HRASG12VGMPPNP '[U-100% 13C; U-100% 15N]' . . 1 $HRASG12VGMPPNP . . 0.5 . . mM . . . . 28009 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 28009 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 28009 1 4 MgCl2 'natural abundance' . . . . . . 5 . . mM . . . . 28009 1 5 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 28009 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 28009 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 1.0 mM 28009 1 pH 7.4 0.1 pH 28009 1 pressure 1 0.1 atm 28009 1 temperature 298 0.1 K 28009 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 28009 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 28009 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 28009 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 28009 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 28009 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 28009 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 28009 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28009 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28009 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28009 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28009 1 5 '3D HCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28009 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 28009 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 28009 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 28009 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 28009 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 28009 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 28009 1 2 '3D CBCA(CO)NH' . . . 28009 1 3 '3D HNCACB' . . . 28009 1 4 '3D HNCO' . . . 28009 1 5 '3D HCACO' . . . 28009 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 28009 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 HIS C C 13 174.774 0 . 1 . . . . . 3 HIS C . 28009 1 2 . 1 . 1 3 3 HIS CA C 13 56.42 0 . 1 . . . . . 3 HIS CA . 28009 1 3 . 1 . 1 3 3 HIS CB C 13 30.792 0 . 1 . . . . . 3 HIS CB . 28009 1 4 . 1 . 1 4 4 MET H H 1 8.051 0.006 . 1 . . . . . 4 MET HN . 28009 1 5 . 1 . 1 4 4 MET C C 13 174.809 0.001 . 1 . . . . . 4 MET C . 28009 1 6 . 1 . 1 4 4 MET CA C 13 55.381 0.191 . 1 . . . . . 4 MET CA . 28009 1 7 . 1 . 1 4 4 MET CB C 13 34.091 0.03 . 1 . . . . . 4 MET CB . 28009 1 8 . 1 . 1 4 4 MET N N 15 122.587 0.046 . 1 . . . . . 4 MET N . 28009 1 9 . 1 . 1 5 5 THR H H 1 8.594 0.006 . 1 . . . . . 5 THR HN . 28009 1 10 . 1 . 1 5 5 THR C C 13 172.139 0.011 . 1 . . . . . 5 THR C . 28009 1 11 . 1 . 1 5 5 THR CA C 13 63.646 0.09 . 1 . . . . . 5 THR CA . 28009 1 12 . 1 . 1 5 5 THR CB C 13 69.574 0.133 . 1 . . . . . 5 THR CB . 28009 1 13 . 1 . 1 5 5 THR N N 15 122.633 0.012 . 1 . . . . . 5 THR N . 28009 1 14 . 1 . 1 6 6 GLU H H 1 8.32 0.007 . 1 . . . . . 6 GLU HN . 28009 1 15 . 1 . 1 6 6 GLU C C 13 175.2 0 . 1 . . . . . 6 GLU C . 28009 1 16 . 1 . 1 6 6 GLU CA C 13 54.296 0.011 . 1 . . . . . 6 GLU CA . 28009 1 17 . 1 . 1 6 6 GLU CB C 13 31.861 0.09 . 1 . . . . . 6 GLU CB . 28009 1 18 . 1 . 1 6 6 GLU N N 15 126.545 0.012 . 1 . . . . . 6 GLU N . 28009 1 19 . 1 . 1 7 7 TYR H H 1 8.692 0.006 . 1 . . . . . 7 TYR HN . 28009 1 20 . 1 . 1 7 7 TYR C C 13 174.645 0.002 . 1 . . . . . 7 TYR C . 28009 1 21 . 1 . 1 7 7 TYR CA C 13 56.858 0.026 . 1 . . . . . 7 TYR CA . 28009 1 22 . 1 . 1 7 7 TYR CB C 13 41.901 0.193 . 1 . . . . . 7 TYR CB . 28009 1 23 . 1 . 1 7 7 TYR N N 15 121.97 0.012 . 1 . . . . . 7 TYR N . 28009 1 24 . 1 . 1 8 8 LYS H H 1 9.127 0.006 . 1 . . . . . 8 LYS HN . 28009 1 25 . 1 . 1 8 8 LYS C C 13 175.286 0.002 . 1 . . . . . 8 LYS C . 28009 1 26 . 1 . 1 8 8 LYS CA C 13 55.36 0.103 . 1 . . . . . 8 LYS CA . 28009 1 27 . 1 . 1 8 8 LYS CB C 13 32.144 0.088 . 1 . . . . . 8 LYS CB . 28009 1 28 . 1 . 1 8 8 LYS N N 15 123.839 0.012 . 1 . . . . . 8 LYS N . 28009 1 29 . 1 . 1 9 9 LEU H H 1 9.193 0.006 . 1 . . . . . 9 LEU HN . 28009 1 30 . 1 . 1 9 9 LEU C C 13 175.371 0 . 1 . . . . . 9 LEU C . 28009 1 31 . 1 . 1 9 9 LEU CA C 13 52.942 0 . 1 . . . . . 9 LEU CA . 28009 1 32 . 1 . 1 9 9 LEU CB C 13 43.67 0 . 1 . . . . . 9 LEU CB . 28009 1 33 . 1 . 1 9 9 LEU N N 15 126.145 0.012 . 1 . . . . . 9 LEU N . 28009 1 34 . 1 . 1 10 10 VAL C C 13 174.12 0 . 1 . . . . . 10 VAL C . 28009 1 35 . 1 . 1 10 10 VAL CA C 13 60.919 0 . 1 . . . . . 10 VAL CA . 28009 1 36 . 1 . 1 10 10 VAL CB C 13 34.03 0 . 1 . . . . . 10 VAL CB . 28009 1 37 . 1 . 1 11 11 VAL H H 1 8.758 0.006 . 1 . . . . . 11 VAL HN . 28009 1 38 . 1 . 1 11 11 VAL C C 13 175.321 0.026 . 1 . . . . . 11 VAL C . 28009 1 39 . 1 . 1 11 11 VAL CA C 13 62.084 0.047 . 1 . . . . . 11 VAL CA . 28009 1 40 . 1 . 1 11 11 VAL CB C 13 32.352 0.021 . 1 . . . . . 11 VAL CB . 28009 1 41 . 1 . 1 11 11 VAL N N 15 129.144 0.012 . 1 . . . . . 11 VAL N . 28009 1 42 . 1 . 1 12 12 VAL H H 1 9.034 0.006 . 1 . . . . . 12 VAL HN . 28009 1 43 . 1 . 1 12 12 VAL C C 13 172.972 0 . 1 . . . . . 12 VAL C . 28009 1 44 . 1 . 1 12 12 VAL CA C 13 59.079 0 . 1 . . . . . 12 VAL CA . 28009 1 45 . 1 . 1 12 12 VAL CB C 13 35.355 0 . 1 . . . . . 12 VAL CB . 28009 1 46 . 1 . 1 12 12 VAL N N 15 120.415 0.012 . 1 . . . . . 12 VAL N . 28009 1 47 . 1 . 1 13 13 GLY C C 13 172.583 0 . 1 . . . . . 13 GLY C . 28009 1 48 . 1 . 1 13 13 GLY CA C 13 44.127 0 . 1 . . . . . 13 GLY CA . 28009 1 49 . 1 . 1 14 14 ALA H H 1 8.981 0.007 . 1 . . . . . 14 ALA HN . 28009 1 50 . 1 . 1 14 14 ALA C C 13 176.865 0 . 1 . . . . . 14 ALA C . 28009 1 51 . 1 . 1 14 14 ALA N N 15 121.306 0.012 . 1 . . . . . 14 ALA N . 28009 1 52 . 1 . 1 16 16 GLY C C 13 174.516 0 . 1 . . . . . 16 GLY C . 28009 1 53 . 1 . 1 16 16 GLY CA C 13 46.357 0 . 1 . . . . . 16 GLY CA . 28009 1 54 . 1 . 1 17 17 VAL H H 1 7.45 0.007 . 1 . . . . . 17 VAL HN . 28009 1 55 . 1 . 1 17 17 VAL C C 13 174.485 0 . 1 . . . . . 17 VAL C . 28009 1 56 . 1 . 1 17 17 VAL CA C 13 63.059 0.074 . 1 . . . . . 17 VAL CA . 28009 1 57 . 1 . 1 17 17 VAL CB C 13 31.733 0.17 . 1 . . . . . 17 VAL CB . 28009 1 58 . 1 . 1 17 17 VAL N N 15 112.588 0.032 . 1 . . . . . 17 VAL N . 28009 1 59 . 1 . 1 18 18 GLY H H 1 8.393 0.007 . 1 . . . . . 18 GLY HN . 28009 1 60 . 1 . 1 18 18 GLY C C 13 179.672 0 . 1 . . . . . 18 GLY C . 28009 1 61 . 1 . 1 18 18 GLY CA C 13 45.72 0 . 1 . . . . . 18 GLY CA . 28009 1 62 . 1 . 1 18 18 GLY N N 15 108.268 0.012 . 1 . . . . . 18 GLY N . 28009 1 63 . 1 . 1 19 19 LYS H H 1 8.886 0.006 . 1 . . . . . 19 LYS HN . 28009 1 64 . 1 . 1 19 19 LYS N N 15 123.521 0.012 . 1 . . . . . 19 LYS N . 28009 1 65 . 1 . 1 21 21 ALA C C 13 182.136 0 . 1 . . . . . 21 ALA C . 28009 1 66 . 1 . 1 21 21 ALA CA C 13 54.671 0 . 1 . . . . . 21 ALA CA . 28009 1 67 . 1 . 1 21 21 ALA CB C 13 18.498 0 . 1 . . . . . 21 ALA CB . 28009 1 68 . 1 . 1 22 22 LEU H H 1 8.806 0.007 . 1 . . . . . 22 LEU HN . 28009 1 69 . 1 . 1 22 22 LEU C C 13 177.486 0.005 . 1 . . . . . 22 LEU C . 28009 1 70 . 1 . 1 22 22 LEU CA C 13 58.936 0.023 . 1 . . . . . 22 LEU CA . 28009 1 71 . 1 . 1 22 22 LEU CB C 13 43.243 0.009 . 1 . . . . . 22 LEU CB . 28009 1 72 . 1 . 1 22 22 LEU N N 15 120.282 0.012 . 1 . . . . . 22 LEU N . 28009 1 73 . 1 . 1 23 23 THR H H 1 7.546 0.006 . 1 . . . . . 23 THR HN . 28009 1 74 . 1 . 1 23 23 THR C C 13 177.548 0 . 1 . . . . . 23 THR C . 28009 1 75 . 1 . 1 23 23 THR CA C 13 68.612 0 . 1 . . . . . 23 THR CA . 28009 1 76 . 1 . 1 23 23 THR N N 15 117.246 0.012 . 1 . . . . . 23 THR N . 28009 1 77 . 1 . 1 24 24 ILE CA C 13 64.41 0 . 1 . . . . . 24 ILE CA . 28009 1 78 . 1 . 1 24 24 ILE CB C 13 36.55 0 . 1 . . . . . 24 ILE CB . 28009 1 79 . 1 . 1 25 25 GLN H H 1 7.995 0.007 . 1 . . . . . 25 GLN HN . 28009 1 80 . 1 . 1 25 25 GLN C C 13 179.291 0.034 . 1 . . . . . 25 GLN C . 28009 1 81 . 1 . 1 25 25 GLN CA C 13 58.974 0.104 . 1 . . . . . 25 GLN CA . 28009 1 82 . 1 . 1 25 25 GLN CB C 13 29.095 0.26 . 1 . . . . . 25 GLN CB . 28009 1 83 . 1 . 1 25 25 GLN N N 15 120.842 0.012 . 1 . . . . . 25 GLN N . 28009 1 84 . 1 . 1 26 26 LEU H H 1 7.67 0.006 . 1 . . . . . 26 LEU HN . 28009 1 85 . 1 . 1 26 26 LEU C C 13 178.237 0.006 . 1 . . . . . 26 LEU C . 28009 1 86 . 1 . 1 26 26 LEU CA C 13 58.427 0.139 . 1 . . . . . 26 LEU CA . 28009 1 87 . 1 . 1 26 26 LEU CB C 13 40.665 0.049 . 1 . . . . . 26 LEU CB . 28009 1 88 . 1 . 1 26 26 LEU N N 15 120.35 0.012 . 1 . . . . . 26 LEU N . 28009 1 89 . 1 . 1 27 27 ILE H H 1 8.145 0.007 . 1 . . . . . 27 ILE HN . 28009 1 90 . 1 . 1 27 27 ILE C C 13 177.525 0.014 . 1 . . . . . 27 ILE C . 28009 1 91 . 1 . 1 27 27 ILE CA C 13 62.318 0.038 . 1 . . . . . 27 ILE CA . 28009 1 92 . 1 . 1 27 27 ILE CB C 13 37.221 0.178 . 1 . . . . . 27 ILE CB . 28009 1 93 . 1 . 1 27 27 ILE N N 15 114.241 0.012 . 1 . . . . . 27 ILE N . 28009 1 94 . 1 . 1 28 28 GLN H H 1 8.928 0.007 . 1 . . . . . 28 GLN HN . 28009 1 95 . 1 . 1 28 28 GLN C C 13 176.087 0.007 . 1 . . . . . 28 GLN C . 28009 1 96 . 1 . 1 28 28 GLN CA C 13 55.21 0.088 . 1 . . . . . 28 GLN CA . 28009 1 97 . 1 . 1 28 28 GLN CB C 13 30.337 0.022 . 1 . . . . . 28 GLN CB . 28009 1 98 . 1 . 1 28 28 GLN N N 15 116.21 0.012 . 1 . . . . . 28 GLN N . 28009 1 99 . 1 . 1 29 29 ASN H H 1 7.929 0.009 . 1 . . . . . 29 ASN HN . 28009 1 100 . 1 . 1 29 29 ASN C C 13 173.886 0.006 . 1 . . . . . 29 ASN C . 28009 1 101 . 1 . 1 29 29 ASN CA C 13 54.623 0.073 . 1 . . . . . 29 ASN CA . 28009 1 102 . 1 . 1 29 29 ASN CB C 13 37.161 0.173 . 1 . . . . . 29 ASN CB . 28009 1 103 . 1 . 1 29 29 ASN N N 15 116.894 0.042 . 1 . . . . . 29 ASN N . 28009 1 104 . 1 . 1 30 30 HIS H H 1 6.743 0.007 . 1 . . . . . 30 HIS HN . 28009 1 105 . 1 . 1 30 30 HIS C C 13 172.731 0.005 . 1 . . . . . 30 HIS C . 28009 1 106 . 1 . 1 30 30 HIS CA C 13 54.897 0.046 . 1 . . . . . 30 HIS CA . 28009 1 107 . 1 . 1 30 30 HIS CB C 13 33.43 0.089 . 1 . . . . . 30 HIS CB . 28009 1 108 . 1 . 1 30 30 HIS N N 15 112.626 0.026 . 1 . . . . . 30 HIS N . 28009 1 109 . 1 . 1 31 31 PHE H H 1 8.276 0.007 . 1 . . . . . 31 PHE HN . 28009 1 110 . 1 . 1 31 31 PHE CA C 13 55.337 0 . 1 . . . . . 31 PHE CA . 28009 1 111 . 1 . 1 31 31 PHE CB C 13 37.965 0 . 1 . . . . . 31 PHE CB . 28009 1 112 . 1 . 1 31 31 PHE N N 15 122.525 0.014 . 1 . . . . . 31 PHE N . 28009 1 113 . 1 . 1 42 42 SER C C 13 173.254 0 . 1 . . . . . 42 SER C . 28009 1 114 . 1 . 1 42 42 SER CB C 13 65.095 0 . 1 . . . . . 42 SER CB . 28009 1 115 . 1 . 1 43 43 TYR H H 1 8.996 0.007 . 1 . . . . . 43 TYR HN . 28009 1 116 . 1 . 1 43 43 TYR C C 13 174.154 0 . 1 . . . . . 43 TYR C . 28009 1 117 . 1 . 1 43 43 TYR CA C 13 56.887 0 . 1 . . . . . 43 TYR CA . 28009 1 118 . 1 . 1 43 43 TYR N N 15 122.333 0.012 . 1 . . . . . 43 TYR N . 28009 1 119 . 1 . 1 44 44 ARG C C 13 176.035 0 . 1 . . . . . 44 ARG C . 28009 1 120 . 1 . 1 44 44 ARG CA C 13 54.521 0 . 1 . . . . . 44 ARG CA . 28009 1 121 . 1 . 1 44 44 ARG CB C 13 34.03 0 . 1 . . . . . 44 ARG CB . 28009 1 122 . 1 . 1 45 45 LYS H H 1 8.696 0.006 . 1 . . . . . 45 LYS HN . 28009 1 123 . 1 . 1 45 45 LYS C C 13 173.675 0.009 . 1 . . . . . 45 LYS C . 28009 1 124 . 1 . 1 45 45 LYS CA C 13 55.724 0.167 . 1 . . . . . 45 LYS CA . 28009 1 125 . 1 . 1 45 45 LYS CB C 13 37.834 0.161 . 1 . . . . . 45 LYS CB . 28009 1 126 . 1 . 1 45 45 LYS N N 15 122.929 0.012 . 1 . . . . . 45 LYS N . 28009 1 127 . 1 . 1 46 46 GLN H H 1 8.881 0.007 . 1 . . . . . 46 GLN HN . 28009 1 128 . 1 . 1 46 46 GLN C C 13 175.252 0.006 . 1 . . . . . 46 GLN C . 28009 1 129 . 1 . 1 46 46 GLN CA C 13 55.516 0.043 . 1 . . . . . 46 GLN CA . 28009 1 130 . 1 . 1 46 46 GLN CB C 13 29.699 0.062 . 1 . . . . . 46 GLN CB . 28009 1 131 . 1 . 1 46 46 GLN N N 15 129.04 0.012 . 1 . . . . . 46 GLN N . 28009 1 132 . 1 . 1 47 47 VAL H H 1 9.064 0.007 . 1 . . . . . 47 VAL HN . 28009 1 133 . 1 . 1 47 47 VAL C C 13 173.139 0.002 . 1 . . . . . 47 VAL C . 28009 1 134 . 1 . 1 47 47 VAL CA C 13 59.731 0.027 . 1 . . . . . 47 VAL CA . 28009 1 135 . 1 . 1 47 47 VAL CB C 13 36.036 0.034 . 1 . . . . . 47 VAL CB . 28009 1 136 . 1 . 1 47 47 VAL N N 15 121.442 0.012 . 1 . . . . . 47 VAL N . 28009 1 137 . 1 . 1 48 48 VAL H H 1 8.076 0.006 . 1 . . . . . 48 VAL HN . 28009 1 138 . 1 . 1 48 48 VAL C C 13 175.616 0.017 . 1 . . . . . 48 VAL C . 28009 1 139 . 1 . 1 48 48 VAL CA C 13 61.733 0.029 . 1 . . . . . 48 VAL CA . 28009 1 140 . 1 . 1 48 48 VAL CB C 13 32.127 0.032 . 1 . . . . . 48 VAL CB . 28009 1 141 . 1 . 1 48 48 VAL N N 15 121.834 0.012 . 1 . . . . . 48 VAL N . 28009 1 142 . 1 . 1 49 49 ILE H H 1 8.253 0.007 . 1 . . . . . 49 ILE HN . 28009 1 143 . 1 . 1 49 49 ILE C C 13 176.472 0.007 . 1 . . . . . 49 ILE C . 28009 1 144 . 1 . 1 49 49 ILE CA C 13 60.512 0.101 . 1 . . . . . 49 ILE CA . 28009 1 145 . 1 . 1 49 49 ILE CB C 13 39.993 0.129 . 1 . . . . . 49 ILE CB . 28009 1 146 . 1 . 1 49 49 ILE N N 15 126.032 0.012 . 1 . . . . . 49 ILE N . 28009 1 147 . 1 . 1 50 50 ASP H H 1 9.538 0.006 . 1 . . . . . 50 ASP HN . 28009 1 148 . 1 . 1 50 50 ASP C C 13 176.161 0.014 . 1 . . . . . 50 ASP C . 28009 1 149 . 1 . 1 50 50 ASP CA C 13 55.244 0 . 1 . . . . . 50 ASP CA . 28009 1 150 . 1 . 1 50 50 ASP CB C 13 39.447 0 . 1 . . . . . 50 ASP CB . 28009 1 151 . 1 . 1 50 50 ASP N N 15 130.358 0.012 . 1 . . . . . 50 ASP N . 28009 1 152 . 1 . 1 51 51 GLY H H 1 8.29 0 . 1 . . . . . 51 GLY HN . 28009 1 153 . 1 . 1 51 51 GLY C C 13 173.187 0.021 . 1 . . . . . 51 GLY C . 28009 1 154 . 1 . 1 51 51 GLY CA C 13 45.272 0 . 1 . . . . . 51 GLY CA . 28009 1 155 . 1 . 1 51 51 GLY N N 15 103.21 0 . 1 . . . . . 51 GLY N . 28009 1 156 . 1 . 1 52 52 GLU H H 1 7.695 0.007 . 1 . . . . . 52 GLU HN . 28009 1 157 . 1 . 1 52 52 GLU C C 13 175.572 0.011 . 1 . . . . . 52 GLU C . 28009 1 158 . 1 . 1 52 52 GLU CA C 13 54.77 0.082 . 1 . . . . . 52 GLU CA . 28009 1 159 . 1 . 1 52 52 GLU CB C 13 31.79 0.058 . 1 . . . . . 52 GLU CB . 28009 1 160 . 1 . 1 52 52 GLU N N 15 122.531 0.012 . 1 . . . . . 52 GLU N . 28009 1 161 . 1 . 1 53 53 THR H H 1 8.978 0.006 . 1 . . . . . 53 THR HN . 28009 1 162 . 1 . 1 53 53 THR C C 13 173.548 0.02 . 1 . . . . . 53 THR C . 28009 1 163 . 1 . 1 53 53 THR CA C 13 63.983 0.192 . 1 . . . . . 53 THR CA . 28009 1 164 . 1 . 1 53 53 THR CB C 13 68.332 0.158 . 1 . . . . . 53 THR CB . 28009 1 165 . 1 . 1 53 53 THR N N 15 125.586 0.012 . 1 . . . . . 53 THR N . 28009 1 166 . 1 . 1 54 54 CYS H H 1 9.395 0.006 . 1 . . . . . 54 CYS HN . 28009 1 167 . 1 . 1 54 54 CYS C C 13 171.243 0.004 . 1 . . . . . 54 CYS C . 28009 1 168 . 1 . 1 54 54 CYS CA C 13 56.641 0.038 . 1 . . . . . 54 CYS CA . 28009 1 169 . 1 . 1 54 54 CYS CB C 13 31.316 0.046 . 1 . . . . . 54 CYS CB . 28009 1 170 . 1 . 1 54 54 CYS N N 15 124.681 0.012 . 1 . . . . . 54 CYS N . 28009 1 171 . 1 . 1 55 55 LEU H H 1 8.799 0.006 . 1 . . . . . 55 LEU HN . 28009 1 172 . 1 . 1 55 55 LEU C C 13 175.024 0.007 . 1 . . . . . 55 LEU C . 28009 1 173 . 1 . 1 55 55 LEU CA C 13 53.367 0.002 . 1 . . . . . 55 LEU CA . 28009 1 174 . 1 . 1 55 55 LEU CB C 13 43.992 0.018 . 1 . . . . . 55 LEU CB . 28009 1 175 . 1 . 1 55 55 LEU N N 15 122.482 0.012 . 1 . . . . . 55 LEU N . 28009 1 176 . 1 . 1 56 56 LEU H H 1 9.07 0.006 . 1 . . . . . 56 LEU HN . 28009 1 177 . 1 . 1 56 56 LEU C C 13 174.181 0 . 1 . . . . . 56 LEU C . 28009 1 178 . 1 . 1 56 56 LEU CA C 13 53.447 0 . 1 . . . . . 56 LEU CA . 28009 1 179 . 1 . 1 56 56 LEU CB C 13 41.738 0 . 1 . . . . . 56 LEU CB . 28009 1 180 . 1 . 1 56 56 LEU N N 15 123.759 0.012 . 1 . . . . . 56 LEU N . 28009 1 181 . 1 . 1 57 57 ASP C C 13 174.945 0 . 1 . . . . . 57 ASP C . 28009 1 182 . 1 . 1 57 57 ASP CA C 13 53.011 0 . 1 . . . . . 57 ASP CA . 28009 1 183 . 1 . 1 57 57 ASP CB C 13 42.467 0 . 1 . . . . . 57 ASP CB . 28009 1 184 . 1 . 1 58 58 ILE H H 1 9.188 0.007 . 1 . . . . . 58 ILE HN . 28009 1 185 . 1 . 1 58 58 ILE C C 13 174.547 0.057 . 1 . . . . . 58 ILE C . 28009 1 186 . 1 . 1 58 58 ILE CA C 13 60.635 0.142 . 1 . . . . . 58 ILE CA . 28009 1 187 . 1 . 1 58 58 ILE CB C 13 40.122 0 . 1 . . . . . 58 ILE CB . 28009 1 188 . 1 . 1 58 58 ILE N N 15 124.04 0.012 . 1 . . . . . 58 ILE N . 28009 1 189 . 1 . 1 59 59 LEU H H 1 8.925 0.007 . 1 . . . . . 59 LEU HN . 28009 1 190 . 1 . 1 59 59 LEU C C 13 171.521 0 . 1 . . . . . 59 LEU C . 28009 1 191 . 1 . 1 59 59 LEU CA C 13 54.148 0 . 1 . . . . . 59 LEU CA . 28009 1 192 . 1 . 1 59 59 LEU N N 15 130.231 0.012 . 1 . . . . . 59 LEU N . 28009 1 193 . 1 . 1 76 76 ARG C C 13 178.259 0 . 1 . . . . . 76 ARG C . 28009 1 194 . 1 . 1 76 76 ARG CA C 13 59.845 0 . 1 . . . . . 76 ARG CA . 28009 1 195 . 1 . 1 76 76 ARG CB C 13 30.283 0 . 1 . . . . . 76 ARG CB . 28009 1 196 . 1 . 1 77 77 THR H H 1 7.607 0.006 . 1 . . . . . 77 THR HN . 28009 1 197 . 1 . 1 77 77 THR C C 13 175.865 0.006 . 1 . . . . . 77 THR C . 28009 1 198 . 1 . 1 77 77 THR CA C 13 63.177 0.044 . 1 . . . . . 77 THR CA . 28009 1 199 . 1 . 1 77 77 THR CB C 13 69.718 0.099 . 1 . . . . . 77 THR CB . 28009 1 200 . 1 . 1 77 77 THR N N 15 108.646 0.012 . 1 . . . . . 77 THR N . 28009 1 201 . 1 . 1 78 78 GLY H H 1 7.844 0.007 . 1 . . . . . 78 GLY HN . 28009 1 202 . 1 . 1 78 78 GLY C C 13 172.335 0 . 1 . . . . . 78 GLY C . 28009 1 203 . 1 . 1 78 78 GLY CA C 13 46.245 0.38 . 1 . . . . . 78 GLY CA . 28009 1 204 . 1 . 1 78 78 GLY N N 15 107.91 0.012 . 1 . . . . . 78 GLY N . 28009 1 205 . 1 . 1 79 79 GLU H H 1 8.962 0.007 . 1 . . . . . 79 GLU HN . 28009 1 206 . 1 . 1 79 79 GLU C C 13 176.547 0 . 1 . . . . . 79 GLU C . 28009 1 207 . 1 . 1 79 79 GLU CA C 13 56.625 0 . 1 . . . . . 79 GLU CA . 28009 1 208 . 1 . 1 79 79 GLU CB C 13 32.078 0 . 1 . . . . . 79 GLU CB . 28009 1 209 . 1 . 1 79 79 GLU N N 15 123.465 0.012 . 1 . . . . . 79 GLU N . 28009 1 210 . 1 . 1 80 80 GLY H H 1 7.181 0.007 . 1 . . . . . 80 GLY HN . 28009 1 211 . 1 . 1 80 80 GLY C C 13 170.839 0.01 . 1 . . . . . 80 GLY C . 28009 1 212 . 1 . 1 80 80 GLY CA C 13 45.373 0.062 . 1 . . . . . 80 GLY CA . 28009 1 213 . 1 . 1 80 80 GLY N N 15 101.184 0.011 . 1 . . . . . 80 GLY N . 28009 1 214 . 1 . 1 81 81 PHE H H 1 8.136 0.006 . 1 . . . . . 81 PHE HN . 28009 1 215 . 1 . 1 81 81 PHE C C 13 173.652 0.018 . 1 . . . . . 81 PHE C . 28009 1 216 . 1 . 1 81 81 PHE CA C 13 57.056 0.004 . 1 . . . . . 81 PHE CA . 28009 1 217 . 1 . 1 81 81 PHE CB C 13 42.945 0.136 . 1 . . . . . 81 PHE CB . 28009 1 218 . 1 . 1 81 81 PHE N N 15 120.978 0.012 . 1 . . . . . 81 PHE N . 28009 1 219 . 1 . 1 82 82 LEU H H 1 9.225 0.007 . 1 . . . . . 82 LEU HN . 28009 1 220 . 1 . 1 82 82 LEU C C 13 174.628 0 . 1 . . . . . 82 LEU C . 28009 1 221 . 1 . 1 82 82 LEU CA C 13 54.028 0 . 1 . . . . . 82 LEU CA . 28009 1 222 . 1 . 1 82 82 LEU CB C 13 42.938 0.022 . 1 . . . . . 82 LEU CB . 28009 1 223 . 1 . 1 82 82 LEU N N 15 126.974 0.012 . 1 . . . . . 82 LEU N . 28009 1 224 . 1 . 1 83 83 CYS H H 1 8.693 0.006 . 1 . . . . . 83 CYS HN . 28009 1 225 . 1 . 1 83 83 CYS C C 13 172.68 0.002 . 1 . . . . . 83 CYS C . 28009 1 226 . 1 . 1 83 83 CYS CA C 13 57.892 0.183 . 1 . . . . . 83 CYS CA . 28009 1 227 . 1 . 1 83 83 CYS CB C 13 27.438 0.016 . 1 . . . . . 83 CYS CB . 28009 1 228 . 1 . 1 83 83 CYS N N 15 124.664 0.012 . 1 . . . . . 83 CYS N . 28009 1 229 . 1 . 1 84 84 VAL H H 1 9.011 0.006 . 1 . . . . . 84 VAL HN . 28009 1 230 . 1 . 1 84 84 VAL C C 13 175.137 0.001 . 1 . . . . . 84 VAL C . 28009 1 231 . 1 . 1 84 84 VAL CA C 13 61.449 0.007 . 1 . . . . . 84 VAL CA . 28009 1 232 . 1 . 1 84 84 VAL CB C 13 33.19 0.013 . 1 . . . . . 84 VAL CB . 28009 1 233 . 1 . 1 84 84 VAL N N 15 126.108 0.012 . 1 . . . . . 84 VAL N . 28009 1 234 . 1 . 1 85 85 PHE H H 1 9.3 0.006 . 1 . . . . . 85 PHE HN . 28009 1 235 . 1 . 1 85 85 PHE C C 13 171.189 0.002 . 1 . . . . . 85 PHE C . 28009 1 236 . 1 . 1 85 85 PHE CA C 13 55.433 0.045 . 1 . . . . . 85 PHE CA . 28009 1 237 . 1 . 1 85 85 PHE CB C 13 40.592 0.123 . 1 . . . . . 85 PHE CB . 28009 1 238 . 1 . 1 85 85 PHE N N 15 123.942 0.012 . 1 . . . . . 85 PHE N . 28009 1 239 . 1 . 1 86 86 ALA H H 1 8.654 0.007 . 1 . . . . . 86 ALA HN . 28009 1 240 . 1 . 1 86 86 ALA C C 13 179.322 0 . 1 . . . . . 86 ALA C . 28009 1 241 . 1 . 1 86 86 ALA CA C 13 49.591 0.056 . 1 . . . . . 86 ALA CA . 28009 1 242 . 1 . 1 86 86 ALA CB C 13 21.652 0.005 . 1 . . . . . 86 ALA CB . 28009 1 243 . 1 . 1 86 86 ALA N N 15 121.034 0.012 . 1 . . . . . 86 ALA N . 28009 1 244 . 1 . 1 87 87 ILE H H 1 8.455 0.006 . 1 . . . . . 87 ILE HN . 28009 1 245 . 1 . 1 87 87 ILE C C 13 174.192 0.008 . 1 . . . . . 87 ILE C . 28009 1 246 . 1 . 1 87 87 ILE CA C 13 63.48 0.037 . 1 . . . . . 87 ILE CA . 28009 1 247 . 1 . 1 87 87 ILE CB C 13 38.064 0.02 . 1 . . . . . 87 ILE CB . 28009 1 248 . 1 . 1 87 87 ILE N N 15 113.212 0.012 . 1 . . . . . 87 ILE N . 28009 1 249 . 1 . 1 88 88 ASN H H 1 7.878 0.007 . 1 . . . . . 88 ASN HN . 28009 1 250 . 1 . 1 88 88 ASN C C 13 174.617 0.001 . 1 . . . . . 88 ASN C . 28009 1 251 . 1 . 1 88 88 ASN CA C 13 52.275 0.069 . 1 . . . . . 88 ASN CA . 28009 1 252 . 1 . 1 88 88 ASN CB C 13 37.979 0.035 . 1 . . . . . 88 ASN CB . 28009 1 253 . 1 . 1 88 88 ASN N N 15 117.014 0.012 . 1 . . . . . 88 ASN N . 28009 1 254 . 1 . 1 89 89 ASN H H 1 7.896 0.006 . 1 . . . . . 89 ASN HN . 28009 1 255 . 1 . 1 89 89 ASN C C 13 175.229 0 . 1 . . . . . 89 ASN C . 28009 1 256 . 1 . 1 89 89 ASN CA C 13 51.759 0 . 1 . . . . . 89 ASN CA . 28009 1 257 . 1 . 1 89 89 ASN CB C 13 39.108 0 . 1 . . . . . 89 ASN CB . 28009 1 258 . 1 . 1 89 89 ASN N N 15 119.235 0.012 . 1 . . . . . 89 ASN N . 28009 1 259 . 1 . 1 90 90 THR C C 13 176.052 0 . 1 . . . . . 90 THR C . 28009 1 260 . 1 . 1 90 90 THR CA C 13 67.086 0 . 1 . . . . . 90 THR CA . 28009 1 261 . 1 . 1 90 90 THR CB C 13 68.555 0 . 1 . . . . . 90 THR CB . 28009 1 262 . 1 . 1 91 91 LYS H H 1 8.437 0.006 . 1 . . . . . 91 LYS HN . 28009 1 263 . 1 . 1 91 91 LYS C C 13 178.034 0.008 . 1 . . . . . 91 LYS C . 28009 1 264 . 1 . 1 91 91 LYS CA C 13 59.43 0.022 . 1 . . . . . 91 LYS CA . 28009 1 265 . 1 . 1 91 91 LYS CB C 13 31.367 0.078 . 1 . . . . . 91 LYS CB . 28009 1 266 . 1 . 1 91 91 LYS N N 15 124.109 0.012 . 1 . . . . . 91 LYS N . 28009 1 267 . 1 . 1 92 92 SER H H 1 7.901 0.007 . 1 . . . . . 92 SER HN . 28009 1 268 . 1 . 1 92 92 SER C C 13 175.814 0.008 . 1 . . . . . 92 SER C . 28009 1 269 . 1 . 1 92 92 SER CA C 13 61.828 0.151 . 1 . . . . . 92 SER CA . 28009 1 270 . 1 . 1 92 92 SER CB C 13 63.954 0.109 . 1 . . . . . 92 SER CB . 28009 1 271 . 1 . 1 92 92 SER N N 15 114.354 0.012 . 1 . . . . . 92 SER N . 28009 1 272 . 1 . 1 93 93 PHE H H 1 7.406 0.006 . 1 . . . . . 93 PHE HN . 28009 1 273 . 1 . 1 93 93 PHE C C 13 177.235 0.008 . 1 . . . . . 93 PHE C . 28009 1 274 . 1 . 1 93 93 PHE CA C 13 59.951 0.005 . 1 . . . . . 93 PHE CA . 28009 1 275 . 1 . 1 93 93 PHE CB C 13 39.987 0.151 . 1 . . . . . 93 PHE CB . 28009 1 276 . 1 . 1 93 93 PHE N N 15 124.77 0.012 . 1 . . . . . 93 PHE N . 28009 1 277 . 1 . 1 94 94 GLU H H 1 8.348 0.007 . 1 . . . . . 94 GLU HN . 28009 1 278 . 1 . 1 94 94 GLU C C 13 179.807 0 . 1 . . . . . 94 GLU C . 28009 1 279 . 1 . 1 94 94 GLU CA C 13 56.123 0 . 1 . . . . . 94 GLU CA . 28009 1 280 . 1 . 1 94 94 GLU CB C 13 29.242 0 . 1 . . . . . 94 GLU CB . 28009 1 281 . 1 . 1 94 94 GLU N N 15 121.686 0.012 . 1 . . . . . 94 GLU N . 28009 1 282 . 1 . 1 95 95 ASP C C 13 177.652 0 . 1 . . . . . 95 ASP C . 28009 1 283 . 1 . 1 95 95 ASP CA C 13 56.438 0 . 1 . . . . . 95 ASP CA . 28009 1 284 . 1 . 1 95 95 ASP CB C 13 41.097 0 . 1 . . . . . 95 ASP CB . 28009 1 285 . 1 . 1 96 96 ILE H H 1 7.54 0.006 . 1 . . . . . 96 ILE HN . 28009 1 286 . 1 . 1 96 96 ILE C C 13 177.337 0.016 . 1 . . . . . 96 ILE C . 28009 1 287 . 1 . 1 96 96 ILE CA C 13 62.169 0.132 . 1 . . . . . 96 ILE CA . 28009 1 288 . 1 . 1 96 96 ILE CB C 13 34.552 0.024 . 1 . . . . . 96 ILE CB . 28009 1 289 . 1 . 1 96 96 ILE N N 15 120.313 0.012 . 1 . . . . . 96 ILE N . 28009 1 290 . 1 . 1 97 97 HIS H H 1 7.662 0.006 . 1 . . . . . 97 HIS HN . 28009 1 291 . 1 . 1 97 97 HIS C C 13 177.454 0.016 . 1 . . . . . 97 HIS C . 28009 1 292 . 1 . 1 97 97 HIS CA C 13 60.21 0.036 . 1 . . . . . 97 HIS CA . 28009 1 293 . 1 . 1 97 97 HIS CB C 13 30.837 0.08 . 1 . . . . . 97 HIS CB . 28009 1 294 . 1 . 1 97 97 HIS N N 15 117.416 0.012 . 1 . . . . . 97 HIS N . 28009 1 295 . 1 . 1 98 98 GLN H H 1 7.418 0.007 . 1 . . . . . 98 GLN HN . 28009 1 296 . 1 . 1 98 98 GLN C C 13 179.294 0.009 . 1 . . . . . 98 GLN C . 28009 1 297 . 1 . 1 98 98 GLN CA C 13 58.339 0.093 . 1 . . . . . 98 GLN CA . 28009 1 298 . 1 . 1 98 98 GLN CB C 13 27.774 0.068 . 1 . . . . . 98 GLN CB . 28009 1 299 . 1 . 1 98 98 GLN N N 15 115.978 0.012 . 1 . . . . . 98 GLN N . 28009 1 300 . 1 . 1 99 99 TYR H H 1 7.57 0.006 . 1 . . . . . 99 TYR HN . 28009 1 301 . 1 . 1 99 99 TYR C C 13 177.587 0.009 . 1 . . . . . 99 TYR C . 28009 1 302 . 1 . 1 99 99 TYR CA C 13 63.061 0.171 . 1 . . . . . 99 TYR CA . 28009 1 303 . 1 . 1 99 99 TYR CB C 13 37.972 0.057 . 1 . . . . . 99 TYR CB . 28009 1 304 . 1 . 1 99 99 TYR N N 15 119.22 0.012 . 1 . . . . . 99 TYR N . 28009 1 305 . 1 . 1 100 100 ARG H H 1 8.372 0.007 . 1 . . . . . 100 ARG HN . 28009 1 306 . 1 . 1 100 100 ARG C C 13 177.587 0.006 . 1 . . . . . 100 ARG C . 28009 1 307 . 1 . 1 100 100 ARG CA C 13 60.145 0.019 . 1 . . . . . 100 ARG CA . 28009 1 308 . 1 . 1 100 100 ARG CB C 13 28.7 0.015 . 1 . . . . . 100 ARG CB . 28009 1 309 . 1 . 1 100 100 ARG N N 15 118.515 0.012 . 1 . . . . . 100 ARG N . 28009 1 310 . 1 . 1 101 101 GLU H H 1 7.978 0.006 . 1 . . . . . 101 GLU HN . 28009 1 311 . 1 . 1 101 101 GLU C C 13 179.006 0.002 . 1 . . . . . 101 GLU C . 28009 1 312 . 1 . 1 101 101 GLU CA C 13 59.038 0.15 . 1 . . . . . 101 GLU CA . 28009 1 313 . 1 . 1 101 101 GLU CB C 13 29.03 0.031 . 1 . . . . . 101 GLU CB . 28009 1 314 . 1 . 1 101 101 GLU N N 15 116.76 0.012 . 1 . . . . . 101 GLU N . 28009 1 315 . 1 . 1 102 102 GLN H H 1 7.875 0.006 . 1 . . . . . 102 GLN HN . 28009 1 316 . 1 . 1 102 102 GLN C C 13 177.558 0.005 . 1 . . . . . 102 GLN C . 28009 1 317 . 1 . 1 102 102 GLN CA C 13 59.147 0.086 . 1 . . . . . 102 GLN CA . 28009 1 318 . 1 . 1 102 102 GLN CB C 13 27.819 0.034 . 1 . . . . . 102 GLN CB . 28009 1 319 . 1 . 1 102 102 GLN N N 15 120.337 0.012 . 1 . . . . . 102 GLN N . 28009 1 320 . 1 . 1 103 103 ILE H H 1 8.014 0.006 . 1 . . . . . 103 ILE HN . 28009 1 321 . 1 . 1 103 103 ILE C C 13 177.391 0.069 . 1 . . . . . 103 ILE C . 28009 1 322 . 1 . 1 103 103 ILE CA C 13 65.793 0 . 1 . . . . . 103 ILE CA . 28009 1 323 . 1 . 1 103 103 ILE CB C 13 37.696 0.04 . 1 . . . . . 103 ILE CB . 28009 1 324 . 1 . 1 103 103 ILE N N 15 120.157 0.012 . 1 . . . . . 103 ILE N . 28009 1 325 . 1 . 1 104 104 LYS H H 1 7.795 0.006 . 1 . . . . . 104 LYS HN . 28009 1 326 . 1 . 1 104 104 LYS C C 13 179.495 0.012 . 1 . . . . . 104 LYS C . 28009 1 327 . 1 . 1 104 104 LYS CA C 13 59.864 0.017 . 1 . . . . . 104 LYS CA . 28009 1 328 . 1 . 1 104 104 LYS CB C 13 32.281 0.022 . 1 . . . . . 104 LYS CB . 28009 1 329 . 1 . 1 104 104 LYS N N 15 117.13 0.012 . 1 . . . . . 104 LYS N . 28009 1 330 . 1 . 1 105 105 ARG H H 1 7.731 0.006 . 1 . . . . . 105 ARG HN . 28009 1 331 . 1 . 1 105 105 ARG C C 13 179.562 0.041 . 1 . . . . . 105 ARG C . 28009 1 332 . 1 . 1 105 105 ARG CA C 13 59.25 0.037 . 1 . . . . . 105 ARG CA . 28009 1 333 . 1 . 1 105 105 ARG CB C 13 29.819 0.118 . 1 . . . . . 105 ARG CB . 28009 1 334 . 1 . 1 105 105 ARG N N 15 118.219 0.012 . 1 . . . . . 105 ARG N . 28009 1 335 . 1 . 1 106 106 VAL H H 1 8.339 0.007 . 1 . . . . . 106 VAL HN . 28009 1 336 . 1 . 1 106 106 VAL C C 13 178.095 0.017 . 1 . . . . . 106 VAL C . 28009 1 337 . 1 . 1 106 106 VAL CA C 13 60.308 0.185 . 1 . . . . . 106 VAL CA . 28009 1 338 . 1 . 1 106 106 VAL CB C 13 28.655 0.005 . 1 . . . . . 106 VAL CB . 28009 1 339 . 1 . 1 106 106 VAL N N 15 118.772 0.012 . 1 . . . . . 106 VAL N . 28009 1 340 . 1 . 1 107 107 LYS H H 1 8.136 0.007 . 1 . . . . . 107 LYS HN . 28009 1 341 . 1 . 1 107 107 LYS C C 13 179.262 0.07 . 1 . . . . . 107 LYS C . 28009 1 342 . 1 . 1 107 107 LYS CA C 13 57.594 0.214 . 1 . . . . . 107 LYS CA . 28009 1 343 . 1 . 1 107 107 LYS CB C 13 39.733 0.224 . 1 . . . . . 107 LYS CB . 28009 1 344 . 1 . 1 107 107 LYS N N 15 116.089 0.012 . 1 . . . . . 107 LYS N . 28009 1 345 . 1 . 1 108 108 ASP H H 1 7.926 0.006 . 1 . . . . . 108 ASP HN . 28009 1 346 . 1 . 1 108 108 ASP C C 13 174.48 0.002 . 1 . . . . . 108 ASP C . 28009 1 347 . 1 . 1 108 108 ASP CA C 13 54.553 0.077 . 1 . . . . . 108 ASP CA . 28009 1 348 . 1 . 1 108 108 ASP CB C 13 39.793 0.075 . 1 . . . . . 108 ASP CB . 28009 1 349 . 1 . 1 108 108 ASP N N 15 120.865 0.012 . 1 . . . . . 108 ASP N . 28009 1 350 . 1 . 1 109 109 SER H H 1 7.518 0.007 . 1 . . . . . 109 SER HN . 28009 1 351 . 1 . 1 109 109 SER C C 13 173.016 0.004 . 1 . . . . . 109 SER C . 28009 1 352 . 1 . 1 109 109 SER CA C 13 56.912 0.02 . 1 . . . . . 109 SER CA . 28009 1 353 . 1 . 1 109 109 SER CB C 13 65.368 0.088 . 1 . . . . . 109 SER CB . 28009 1 354 . 1 . 1 109 109 SER N N 15 109.201 0.012 . 1 . . . . . 109 SER N . 28009 1 355 . 1 . 1 110 110 ASP H H 1 8.356 0.006 . 1 . . . . . 110 ASP HN . 28009 1 356 . 1 . 1 110 110 ASP C C 13 176.032 0.012 . 1 . . . . . 110 ASP C . 28009 1 357 . 1 . 1 110 110 ASP CA C 13 54.712 0.105 . 1 . . . . . 110 ASP CA . 28009 1 358 . 1 . 1 110 110 ASP CB C 13 41.663 0.048 . 1 . . . . . 110 ASP CB . 28009 1 359 . 1 . 1 110 110 ASP N N 15 122.192 0.012 . 1 . . . . . 110 ASP N . 28009 1 360 . 1 . 1 111 111 ASP H H 1 8.362 0.006 . 1 . . . . . 111 ASP HN . 28009 1 361 . 1 . 1 111 111 ASP C C 13 174.327 0.003 . 1 . . . . . 111 ASP C . 28009 1 362 . 1 . 1 111 111 ASP CA C 13 53.119 0.078 . 1 . . . . . 111 ASP CA . 28009 1 363 . 1 . 1 111 111 ASP CB C 13 41.239 0.1 . 1 . . . . . 111 ASP CB . 28009 1 364 . 1 . 1 111 111 ASP N N 15 120.934 0.012 . 1 . . . . . 111 ASP N . 28009 1 365 . 1 . 1 112 112 VAL H H 1 7.614 0.007 . 1 . . . . . 112 VAL HN . 28009 1 366 . 1 . 1 112 112 VAL C C 13 174.124 0 . 1 . . . . . 112 VAL C . 28009 1 367 . 1 . 1 112 112 VAL CA C 13 59.026 0 . 1 . . . . . 112 VAL CA . 28009 1 368 . 1 . 1 112 112 VAL CB C 13 34.943 0 . 1 . . . . . 112 VAL CB . 28009 1 369 . 1 . 1 112 112 VAL N N 15 122.355 0.012 . 1 . . . . . 112 VAL N . 28009 1 370 . 1 . 1 113 113 PRO C C 13 175.961 0 . 1 . . . . . 113 PRO C . 28009 1 371 . 1 . 1 113 113 PRO CA C 13 63.945 0 . 1 . . . . . 113 PRO CA . 28009 1 372 . 1 . 1 113 113 PRO CB C 13 32.331 0 . 1 . . . . . 113 PRO CB . 28009 1 373 . 1 . 1 114 114 MET H H 1 8.291 0.007 . 1 . . . . . 114 MET HN . 28009 1 374 . 1 . 1 114 114 MET C C 13 173.707 0.008 . 1 . . . . . 114 MET C . 28009 1 375 . 1 . 1 114 114 MET CA C 13 55.186 0.003 . 1 . . . . . 114 MET CA . 28009 1 376 . 1 . 1 114 114 MET CB C 13 37.736 0.03 . 1 . . . . . 114 MET CB . 28009 1 377 . 1 . 1 114 114 MET N N 15 123.009 0.012 . 1 . . . . . 114 MET N . 28009 1 378 . 1 . 1 115 115 VAL H H 1 8.127 0.006 . 1 . . . . . 115 VAL HN . 28009 1 379 . 1 . 1 115 115 VAL C C 13 173.189 0.001 . 1 . . . . . 115 VAL C . 28009 1 380 . 1 . 1 115 115 VAL CA C 13 61.128 0.022 . 1 . . . . . 115 VAL CA . 28009 1 381 . 1 . 1 115 115 VAL CB C 13 37.596 0.159 . 1 . . . . . 115 VAL CB . 28009 1 382 . 1 . 1 115 115 VAL N N 15 118.055 0.012 . 1 . . . . . 115 VAL N . 28009 1 383 . 1 . 1 116 116 LEU H H 1 8.865 0.006 . 1 . . . . . 116 LEU HN . 28009 1 384 . 1 . 1 116 116 LEU C C 13 173.571 0.058 . 1 . . . . . 116 LEU C . 28009 1 385 . 1 . 1 116 116 LEU CA C 13 53.983 0.108 . 1 . . . . . 116 LEU CA . 28009 1 386 . 1 . 1 116 116 LEU CB C 13 43.924 0.077 . 1 . . . . . 116 LEU CB . 28009 1 387 . 1 . 1 116 116 LEU N N 15 129.04 0.012 . 1 . . . . . 116 LEU N . 28009 1 388 . 1 . 1 117 117 VAL H H 1 9.151 0.006 . 1 . . . . . 117 VAL HN . 28009 1 389 . 1 . 1 117 117 VAL C C 13 173.668 0.024 . 1 . . . . . 117 VAL C . 28009 1 390 . 1 . 1 117 117 VAL CA C 13 60.197 0.088 . 1 . . . . . 117 VAL CA . 28009 1 391 . 1 . 1 117 117 VAL CB C 13 35.13 0.17 . 1 . . . . . 117 VAL CB . 28009 1 392 . 1 . 1 117 117 VAL N N 15 128.168 0.012 . 1 . . . . . 117 VAL N . 28009 1 393 . 1 . 1 118 118 GLY H H 1 8.018 0.006 . 1 . . . . . 118 GLY HN . 28009 1 394 . 1 . 1 118 118 GLY C C 13 171.568 0.007 . 1 . . . . . 118 GLY C . 28009 1 395 . 1 . 1 118 118 GLY CA C 13 45.398 0.093 . 1 . . . . . 118 GLY CA . 28009 1 396 . 1 . 1 118 118 GLY N N 15 114.448 0.012 . 1 . . . . . 118 GLY N . 28009 1 397 . 1 . 1 119 119 ASN H H 1 8.732 0.007 . 1 . . . . . 119 ASN HN . 28009 1 398 . 1 . 1 119 119 ASN C C 13 174.752 0.006 . 1 . . . . . 119 ASN C . 28009 1 399 . 1 . 1 119 119 ASN CA C 13 51.453 0 . 1 . . . . . 119 ASN CA . 28009 1 400 . 1 . 1 119 119 ASN CB C 13 41.103 0.06 . 1 . . . . . 119 ASN CB . 28009 1 401 . 1 . 1 119 119 ASN N N 15 121.162 0.012 . 1 . . . . . 119 ASN N . 28009 1 402 . 1 . 1 120 120 LYS H H 1 7.324 0.007 . 1 . . . . . 120 LYS HN . 28009 1 403 . 1 . 1 120 120 LYS C C 13 177.334 0.015 . 1 . . . . . 120 LYS C . 28009 1 404 . 1 . 1 120 120 LYS CA C 13 57.23 0.177 . 1 . . . . . 120 LYS CA . 28009 1 405 . 1 . 1 120 120 LYS CB C 13 29.642 0.062 . 1 . . . . . 120 LYS CB . 28009 1 406 . 1 . 1 120 120 LYS N N 15 112.038 0.022 . 1 . . . . . 120 LYS N . 28009 1 407 . 1 . 1 121 121 CYS H H 1 8.713 0.006 . 1 . . . . . 121 CYS HN . 28009 1 408 . 1 . 1 121 121 CYS C C 13 173.357 0.002 . 1 . . . . . 121 CYS C . 28009 1 409 . 1 . 1 121 121 CYS CA C 13 60.854 0.022 . 1 . . . . . 121 CYS CA . 28009 1 410 . 1 . 1 121 121 CYS CB C 13 26.331 0.028 . 1 . . . . . 121 CYS CB . 28009 1 411 . 1 . 1 121 121 CYS N N 15 113.984 0.012 . 1 . . . . . 121 CYS N . 28009 1 412 . 1 . 1 122 122 ASP H H 1 8.565 0.007 . 1 . . . . . 122 ASP HN . 28009 1 413 . 1 . 1 122 122 ASP C C 13 175.48 0.02 . 1 . . . . . 122 ASP C . 28009 1 414 . 1 . 1 122 122 ASP CA C 13 54.136 0.013 . 1 . . . . . 122 ASP CA . 28009 1 415 . 1 . 1 122 122 ASP CB C 13 41.326 0.056 . 1 . . . . . 122 ASP CB . 28009 1 416 . 1 . 1 122 122 ASP N N 15 117.161 0.012 . 1 . . . . . 122 ASP N . 28009 1 417 . 1 . 1 123 123 LEU H H 1 7.775 0.006 . 1 . . . . . 123 LEU HN . 28009 1 418 . 1 . 1 123 123 LEU C C 13 176.441 0.001 . 1 . . . . . 123 LEU C . 28009 1 419 . 1 . 1 123 123 LEU CA C 13 54.502 0.096 . 1 . . . . . 123 LEU CA . 28009 1 420 . 1 . 1 123 123 LEU CB C 13 41.725 0.148 . 1 . . . . . 123 LEU CB . 28009 1 421 . 1 . 1 123 123 LEU N N 15 120.82 0.012 . 1 . . . . . 123 LEU N . 28009 1 422 . 1 . 1 124 124 ALA H H 1 8.118 0.006 . 1 . . . . . 124 ALA HN . 28009 1 423 . 1 . 1 124 124 ALA C C 13 178.644 0.007 . 1 . . . . . 124 ALA C . 28009 1 424 . 1 . 1 124 124 ALA CA C 13 53.085 0.135 . 1 . . . . . 124 ALA CA . 28009 1 425 . 1 . 1 124 124 ALA CB C 13 18.933 0.019 . 1 . . . . . 124 ALA CB . 28009 1 426 . 1 . 1 124 124 ALA N N 15 122.595 0.012 . 1 . . . . . 124 ALA N . 28009 1 427 . 1 . 1 125 125 ALA H H 1 7.653 0.007 . 1 . . . . . 125 ALA HN . 28009 1 428 . 1 . 1 125 125 ALA C C 13 175.274 0.005 . 1 . . . . . 125 ALA C . 28009 1 429 . 1 . 1 125 125 ALA CA C 13 51.181 0.052 . 1 . . . . . 125 ALA CA . 28009 1 430 . 1 . 1 125 125 ALA CB C 13 17.55 0.011 . 1 . . . . . 125 ALA CB . 28009 1 431 . 1 . 1 125 125 ALA N N 15 121.738 0.012 . 1 . . . . . 125 ALA N . 28009 1 432 . 1 . 1 126 126 ARG H H 1 7.976 0.006 . 1 . . . . . 126 ARG HN . 28009 1 433 . 1 . 1 126 126 ARG C C 13 176.27 0.008 . 1 . . . . . 126 ARG C . 28009 1 434 . 1 . 1 126 126 ARG CA C 13 55.724 0.042 . 1 . . . . . 126 ARG CA . 28009 1 435 . 1 . 1 126 126 ARG CB C 13 32.648 0.077 . 1 . . . . . 126 ARG CB . 28009 1 436 . 1 . 1 126 126 ARG N N 15 120.135 0.012 . 1 . . . . . 126 ARG N . 28009 1 437 . 1 . 1 127 127 THR H H 1 9.127 0.007 . 1 . . . . . 127 THR HN . 28009 1 438 . 1 . 1 127 127 THR C C 13 174.161 0.002 . 1 . . . . . 127 THR C . 28009 1 439 . 1 . 1 127 127 THR CA C 13 61.732 0.023 . 1 . . . . . 127 THR CA . 28009 1 440 . 1 . 1 127 127 THR CB C 13 69.139 0.018 . 1 . . . . . 127 THR CB . 28009 1 441 . 1 . 1 127 127 THR N N 15 114.401 0.012 . 1 . . . . . 127 THR N . 28009 1 442 . 1 . 1 128 128 VAL H H 1 7.597 0.007 . 1 . . . . . 128 VAL HN . 28009 1 443 . 1 . 1 128 128 VAL C C 13 175.712 0.003 . 1 . . . . . 128 VAL C . 28009 1 444 . 1 . 1 128 128 VAL CA C 13 61.603 0.001 . 1 . . . . . 128 VAL CA . 28009 1 445 . 1 . 1 128 128 VAL CB C 13 33.044 0.119 . 1 . . . . . 128 VAL CB . 28009 1 446 . 1 . 1 128 128 VAL N N 15 124.426 0.012 . 1 . . . . . 128 VAL N . 28009 1 447 . 1 . 1 129 129 GLU H H 1 8.72 0.007 . 1 . . . . . 129 GLU HN . 28009 1 448 . 1 . 1 129 129 GLU C C 13 178.013 0.013 . 1 . . . . . 129 GLU C . 28009 1 449 . 1 . 1 129 129 GLU CA C 13 56.411 0.03 . 1 . . . . . 129 GLU CA . 28009 1 450 . 1 . 1 129 129 GLU CB C 13 30.078 0.077 . 1 . . . . . 129 GLU CB . 28009 1 451 . 1 . 1 129 129 GLU N N 15 127.147 0.012 . 1 . . . . . 129 GLU N . 28009 1 452 . 1 . 1 130 130 SER H H 1 9.39 0.006 . 1 . . . . . 130 SER HN . 28009 1 453 . 1 . 1 130 130 SER C C 13 176.658 0 . 1 . . . . . 130 SER C . 28009 1 454 . 1 . 1 130 130 SER CA C 13 56.558 0 . 1 . . . . . 130 SER CA . 28009 1 455 . 1 . 1 130 130 SER CB C 13 62.674 0.086 . 1 . . . . . 130 SER CB . 28009 1 456 . 1 . 1 130 130 SER N N 15 121.683 0.012 . 1 . . . . . 130 SER N . 28009 1 457 . 1 . 1 131 131 ARG H H 1 8.645 0.006 . 1 . . . . . 131 ARG HN . 28009 1 458 . 1 . 1 131 131 ARG C C 13 177.736 0.002 . 1 . . . . . 131 ARG C . 28009 1 459 . 1 . 1 131 131 ARG CA C 13 58.812 0.029 . 1 . . . . . 131 ARG CA . 28009 1 460 . 1 . 1 131 131 ARG CB C 13 29.508 0.01 . 1 . . . . . 131 ARG CB . 28009 1 461 . 1 . 1 131 131 ARG N N 15 117.912 0.012 . 1 . . . . . 131 ARG N . 28009 1 462 . 1 . 1 132 132 GLN H H 1 6.775 0.007 . 1 . . . . . 132 GLN HN . 28009 1 463 . 1 . 1 132 132 GLN C C 13 178.992 0.003 . 1 . . . . . 132 GLN C . 28009 1 464 . 1 . 1 132 132 GLN CA C 13 58.613 0.137 . 1 . . . . . 132 GLN CA . 28009 1 465 . 1 . 1 132 132 GLN CB C 13 28.827 0.063 . 1 . . . . . 132 GLN CB . 28009 1 466 . 1 . 1 132 132 GLN N N 15 116.89 0.012 . 1 . . . . . 132 GLN N . 28009 1 467 . 1 . 1 133 133 ALA H H 1 6.995 0.007 . 1 . . . . . 133 ALA HN . 28009 1 468 . 1 . 1 133 133 ALA C C 13 178.127 0.005 . 1 . . . . . 133 ALA C . 28009 1 469 . 1 . 1 133 133 ALA CA C 13 55.022 0.101 . 1 . . . . . 133 ALA CA . 28009 1 470 . 1 . 1 133 133 ALA CB C 13 18.651 0.018 . 1 . . . . . 133 ALA CB . 28009 1 471 . 1 . 1 133 133 ALA N N 15 123.408 0.012 . 1 . . . . . 133 ALA N . 28009 1 472 . 1 . 1 134 134 GLN H H 1 8.57 0.007 . 1 . . . . . 134 GLN HN . 28009 1 473 . 1 . 1 134 134 GLN C C 13 179.433 0.017 . 1 . . . . . 134 GLN C . 28009 1 474 . 1 . 1 134 134 GLN CA C 13 58.91 0.169 . 1 . . . . . 134 GLN CA . 28009 1 475 . 1 . 1 134 134 GLN CB C 13 28.502 0.169 . 1 . . . . . 134 GLN CB . 28009 1 476 . 1 . 1 134 134 GLN N N 15 117.939 0.012 . 1 . . . . . 134 GLN N . 28009 1 477 . 1 . 1 135 135 ASP H H 1 8.204 0.006 . 1 . . . . . 135 ASP HN . 28009 1 478 . 1 . 1 135 135 ASP C C 13 178.861 0.007 . 1 . . . . . 135 ASP C . 28009 1 479 . 1 . 1 135 135 ASP CA C 13 57.332 0.036 . 1 . . . . . 135 ASP CA . 28009 1 480 . 1 . 1 135 135 ASP CB C 13 39.811 0.1 . 1 . . . . . 135 ASP CB . 28009 1 481 . 1 . 1 135 135 ASP N N 15 120.12 0.012 . 1 . . . . . 135 ASP N . 28009 1 482 . 1 . 1 136 136 LEU H H 1 7.472 0.006 . 1 . . . . . 136 LEU HN . 28009 1 483 . 1 . 1 136 136 LEU C C 13 178.94 0.01 . 1 . . . . . 136 LEU C . 28009 1 484 . 1 . 1 136 136 LEU CA C 13 57.729 0.132 . 1 . . . . . 136 LEU CA . 28009 1 485 . 1 . 1 136 136 LEU CB C 13 41.788 0.075 . 1 . . . . . 136 LEU CB . 28009 1 486 . 1 . 1 136 136 LEU N N 15 123.586 0.012 . 1 . . . . . 136 LEU N . 28009 1 487 . 1 . 1 137 137 ALA H H 1 8.395 0.007 . 1 . . . . . 137 ALA HN . 28009 1 488 . 1 . 1 137 137 ALA C C 13 179.925 0.017 . 1 . . . . . 137 ALA C . 28009 1 489 . 1 . 1 137 137 ALA CA C 13 56.224 0.06 . 1 . . . . . 137 ALA CA . 28009 1 490 . 1 . 1 137 137 ALA CB C 13 18.091 0.115 . 1 . . . . . 137 ALA CB . 28009 1 491 . 1 . 1 137 137 ALA N N 15 121.708 0.012 . 1 . . . . . 137 ALA N . 28009 1 492 . 1 . 1 138 138 ARG H H 1 8.425 0.007 . 1 . . . . . 138 ARG HN . 28009 1 493 . 1 . 1 138 138 ARG C C 13 179.991 0.025 . 1 . . . . . 138 ARG C . 28009 1 494 . 1 . 1 138 138 ARG CA C 13 59.544 0.016 . 1 . . . . . 138 ARG CA . 28009 1 495 . 1 . 1 138 138 ARG CB C 13 29.636 0.067 . 1 . . . . . 138 ARG CB . 28009 1 496 . 1 . 1 138 138 ARG N N 15 118.325 0.012 . 1 . . . . . 138 ARG N . 28009 1 497 . 1 . 1 139 139 SER H H 1 7.925 0.006 . 1 . . . . . 139 SER HN . 28009 1 498 . 1 . 1 139 139 SER C C 13 176.161 0.027 . 1 . . . . . 139 SER C . 28009 1 499 . 1 . 1 139 139 SER CA C 13 61.044 0 . 1 . . . . . 139 SER CA . 28009 1 500 . 1 . 1 139 139 SER CB C 13 62.623 0.158 . 1 . . . . . 139 SER CB . 28009 1 501 . 1 . 1 139 139 SER N N 15 117.736 0.012 . 1 . . . . . 139 SER N . 28009 1 502 . 1 . 1 140 140 TYR H H 1 7.65 0.007 . 1 . . . . . 140 TYR HN . 28009 1 503 . 1 . 1 140 140 TYR C C 13 176.286 0.012 . 1 . . . . . 140 TYR C . 28009 1 504 . 1 . 1 140 140 TYR CA C 13 54.816 0.045 . 1 . . . . . 140 TYR CA . 28009 1 505 . 1 . 1 140 140 TYR CB C 13 38.71 0.016 . 1 . . . . . 140 TYR CB . 28009 1 506 . 1 . 1 140 140 TYR N N 15 120.071 0.012 . 1 . . . . . 140 TYR N . 28009 1 507 . 1 . 1 141 141 GLY H H 1 8.308 0.007 . 1 . . . . . 141 GLY HN . 28009 1 508 . 1 . 1 141 141 GLY C C 13 175.111 0.02 . 1 . . . . . 141 GLY C . 28009 1 509 . 1 . 1 141 141 GLY CA C 13 46.488 0.088 . 1 . . . . . 141 GLY CA . 28009 1 510 . 1 . 1 141 141 GLY N N 15 110.803 0.012 . 1 . . . . . 141 GLY N . 28009 1 511 . 1 . 1 142 142 ILE H H 1 8.049 0.006 . 1 . . . . . 142 ILE HN . 28009 1 512 . 1 . 1 142 142 ILE C C 13 172.886 0 . 1 . . . . . 142 ILE C . 28009 1 513 . 1 . 1 142 142 ILE CA C 13 58.569 0 . 1 . . . . . 142 ILE CA . 28009 1 514 . 1 . 1 142 142 ILE CB C 13 38.49 0 . 1 . . . . . 142 ILE CB . 28009 1 515 . 1 . 1 142 142 ILE N N 15 113.113 0.012 . 1 . . . . . 142 ILE N . 28009 1 516 . 1 . 1 143 143 PRO C C 13 174.588 0 . 1 . . . . . 143 PRO C . 28009 1 517 . 1 . 1 143 143 PRO CA C 13 62.52 0 . 1 . . . . . 143 PRO CA . 28009 1 518 . 1 . 1 143 143 PRO CB C 13 32.769 0 . 1 . . . . . 143 PRO CB . 28009 1 519 . 1 . 1 144 144 TYR H H 1 8.22 0.006 . 1 . . . . . 144 TYR HN . 28009 1 520 . 1 . 1 144 144 TYR C C 13 174.531 0.031 . 1 . . . . . 144 TYR C . 28009 1 521 . 1 . 1 144 144 TYR CA C 13 54.983 0.041 . 1 . . . . . 144 TYR CA . 28009 1 522 . 1 . 1 144 144 TYR CB C 13 41.115 0.007 . 1 . . . . . 144 TYR CB . 28009 1 523 . 1 . 1 144 144 TYR N N 15 119.958 0.038 . 1 . . . . . 144 TYR N . 28009 1 524 . 1 . 1 145 145 ILE H H 1 8.475 0.007 . 1 . . . . . 145 ILE HN . 28009 1 525 . 1 . 1 145 145 ILE C C 13 172.956 0.005 . 1 . . . . . 145 ILE C . 28009 1 526 . 1 . 1 145 145 ILE CA C 13 59.579 0.019 . 1 . . . . . 145 ILE CA . 28009 1 527 . 1 . 1 145 145 ILE CB C 13 42.131 0.041 . 1 . . . . . 145 ILE CB . 28009 1 528 . 1 . 1 145 145 ILE N N 15 130.122 0.012 . 1 . . . . . 145 ILE N . 28009 1 529 . 1 . 1 146 146 GLU H H 1 7.8 0.006 . 1 . . . . . 146 GLU HN . 28009 1 530 . 1 . 1 146 146 GLU C C 13 176.191 0.009 . 1 . . . . . 146 GLU C . 28009 1 531 . 1 . 1 146 146 GLU CA C 13 55.842 0.03 . 1 . . . . . 146 GLU CA . 28009 1 532 . 1 . 1 146 146 GLU CB C 13 29.584 0.148 . 1 . . . . . 146 GLU CB . 28009 1 533 . 1 . 1 146 146 GLU N N 15 124.851 0.012 . 1 . . . . . 146 GLU N . 28009 1 534 . 1 . 1 147 147 THR H H 1 8.794 0.006 . 1 . . . . . 147 THR HN . 28009 1 535 . 1 . 1 147 147 THR C C 13 176.18 0.007 . 1 . . . . . 147 THR C . 28009 1 536 . 1 . 1 147 147 THR CA C 13 59.692 0.154 . 1 . . . . . 147 THR CA . 28009 1 537 . 1 . 1 147 147 THR CB C 13 73.754 0.01 . 1 . . . . . 147 THR CB . 28009 1 538 . 1 . 1 147 147 THR N N 15 112.627 0.012 . 1 . . . . . 147 THR N . 28009 1 539 . 1 . 1 148 148 SER H H 1 8.738 0.007 . 1 . . . . . 148 SER HN . 28009 1 540 . 1 . 1 148 148 SER C C 13 175.718 0 . 1 . . . . . 148 SER C . 28009 1 541 . 1 . 1 148 148 SER CA C 13 57.368 0.097 . 1 . . . . . 148 SER CA . 28009 1 542 . 1 . 1 148 148 SER CB C 13 64.596 0.1 . 1 . . . . . 148 SER CB . 28009 1 543 . 1 . 1 148 148 SER N N 15 112.408 0.012 . 1 . . . . . 148 SER N . 28009 1 544 . 1 . 1 149 149 ALA H H 1 9.113 0.006 . 1 . . . . . 149 ALA HN . 28009 1 545 . 1 . 1 149 149 ALA C C 13 175.572 0.003 . 1 . . . . . 149 ALA C . 28009 1 546 . 1 . 1 149 149 ALA CA C 13 54.575 0.044 . 1 . . . . . 149 ALA CA . 28009 1 547 . 1 . 1 149 149 ALA CB C 13 18.337 0.033 . 1 . . . . . 149 ALA CB . 28009 1 548 . 1 . 1 149 149 ALA N N 15 132.271 0.027 . 1 . . . . . 149 ALA N . 28009 1 549 . 1 . 1 150 150 LYS H H 1 6.992 0.007 . 1 . . . . . 150 LYS HN . 28009 1 550 . 1 . 1 150 150 LYS C C 13 177.036 0.022 . 1 . . . . . 150 LYS C . 28009 1 551 . 1 . 1 150 150 LYS CA C 13 58.391 0.14 . 1 . . . . . 150 LYS CA . 28009 1 552 . 1 . 1 150 150 LYS CB C 13 33.697 0.041 . 1 . . . . . 150 LYS CB . 28009 1 553 . 1 . 1 150 150 LYS N N 15 116.044 0.012 . 1 . . . . . 150 LYS N . 28009 1 554 . 1 . 1 151 151 THR H H 1 7.643 0.007 . 1 . . . . . 151 THR HN . 28009 1 555 . 1 . 1 151 151 THR C C 13 175.966 0.006 . 1 . . . . . 151 THR C . 28009 1 556 . 1 . 1 151 151 THR CA C 13 61.742 0.131 . 1 . . . . . 151 THR CA . 28009 1 557 . 1 . 1 151 151 THR CB C 13 69.827 0.059 . 1 . . . . . 151 THR CB . 28009 1 558 . 1 . 1 151 151 THR N N 15 106.061 0.012 . 1 . . . . . 151 THR N . 28009 1 559 . 1 . 1 152 152 ARG H H 1 7.752 0.006 . 1 . . . . . 152 ARG HN . 28009 1 560 . 1 . 1 152 152 ARG C C 13 175.481 0.023 . 1 . . . . . 152 ARG C . 28009 1 561 . 1 . 1 152 152 ARG CA C 13 59.567 0.005 . 1 . . . . . 152 ARG CA . 28009 1 562 . 1 . 1 152 152 ARG CB C 13 30.145 0.005 . 1 . . . . . 152 ARG CB . 28009 1 563 . 1 . 1 152 152 ARG N N 15 118.202 0.012 . 1 . . . . . 152 ARG N . 28009 1 564 . 1 . 1 153 153 GLN H H 1 7.803 0.007 . 1 . . . . . 153 GLN HN . 28009 1 565 . 1 . 1 153 153 GLN C C 13 177.032 0.02 . 1 . . . . . 153 GLN C . 28009 1 566 . 1 . 1 153 153 GLN CA C 13 57.319 0.072 . 1 . . . . . 153 GLN CA . 28009 1 567 . 1 . 1 153 153 GLN CB C 13 28.458 0.005 . 1 . . . . . 153 GLN CB . 28009 1 568 . 1 . 1 153 153 GLN N N 15 124.082 0.012 . 1 . . . . . 153 GLN N . 28009 1 569 . 1 . 1 154 154 GLY H H 1 8.913 0.007 . 1 . . . . . 154 GLY HN . 28009 1 570 . 1 . 1 154 154 GLY C C 13 173.564 0.013 . 1 . . . . . 154 GLY C . 28009 1 571 . 1 . 1 154 154 GLY CA C 13 47.076 0.059 . 1 . . . . . 154 GLY CA . 28009 1 572 . 1 . 1 154 154 GLY N N 15 115.174 0.012 . 1 . . . . . 154 GLY N . 28009 1 573 . 1 . 1 155 155 VAL H H 1 7.061 0.006 . 1 . . . . . 155 VAL HN . 28009 1 574 . 1 . 1 155 155 VAL C C 13 176.988 0.01 . 1 . . . . . 155 VAL C . 28009 1 575 . 1 . 1 155 155 VAL CA C 13 68.415 0.033 . 1 . . . . . 155 VAL CA . 28009 1 576 . 1 . 1 155 155 VAL CB C 13 31.518 0.009 . 1 . . . . . 155 VAL CB . 28009 1 577 . 1 . 1 155 155 VAL N N 15 120.523 0.012 . 1 . . . . . 155 VAL N . 28009 1 578 . 1 . 1 156 156 GLU H H 1 8.22 0.007 . 1 . . . . . 156 GLU HN . 28009 1 579 . 1 . 1 156 156 GLU C C 13 177.162 0.024 . 1 . . . . . 156 GLU C . 28009 1 580 . 1 . 1 156 156 GLU CA C 13 60.633 0.2 . 1 . . . . . 156 GLU CA . 28009 1 581 . 1 . 1 156 156 GLU CB C 13 28.614 0.032 . 1 . . . . . 156 GLU CB . 28009 1 582 . 1 . 1 156 156 GLU N N 15 116.783 0.012 . 1 . . . . . 156 GLU N . 28009 1 583 . 1 . 1 157 157 ASP H H 1 8.123 0.006 . 1 . . . . . 157 ASP HN . 28009 1 584 . 1 . 1 157 157 ASP C C 13 179.364 0.013 . 1 . . . . . 157 ASP C . 28009 1 585 . 1 . 1 157 157 ASP CA C 13 57.273 0.01 . 1 . . . . . 157 ASP CA . 28009 1 586 . 1 . 1 157 157 ASP CB C 13 39.945 0.024 . 1 . . . . . 157 ASP CB . 28009 1 587 . 1 . 1 157 157 ASP N N 15 116.429 0.025 . 1 . . . . . 157 ASP N . 28009 1 588 . 1 . 1 158 158 ALA H H 1 8.588 0.006 . 1 . . . . . 158 ALA HN . 28009 1 589 . 1 . 1 158 158 ALA C C 13 177.735 0.005 . 1 . . . . . 158 ALA C . 28009 1 590 . 1 . 1 158 158 ALA CA C 13 56.704 0.063 . 1 . . . . . 158 ALA CA . 28009 1 591 . 1 . 1 158 158 ALA CB C 13 17.291 0.081 . 1 . . . . . 158 ALA CB . 28009 1 592 . 1 . 1 158 158 ALA N N 15 124.029 0.012 . 1 . . . . . 158 ALA N . 28009 1 593 . 1 . 1 159 159 PHE H H 1 7.23 0.006 . 1 . . . . . 159 PHE HN . 28009 1 594 . 1 . 1 159 159 PHE C C 13 178.029 0.019 . 1 . . . . . 159 PHE C . 28009 1 595 . 1 . 1 159 159 PHE CA C 13 63.004 0.034 . 1 . . . . . 159 PHE CA . 28009 1 596 . 1 . 1 159 159 PHE CB C 13 39.534 0.074 . 1 . . . . . 159 PHE CB . 28009 1 597 . 1 . 1 159 159 PHE N N 15 112.693 0.038 . 1 . . . . . 159 PHE N . 28009 1 598 . 1 . 1 160 160 TYR H H 1 9.529 0.007 . 1 . . . . . 160 TYR HN . 28009 1 599 . 1 . 1 160 160 TYR C C 13 179.147 0.016 . 1 . . . . . 160 TYR C . 28009 1 600 . 1 . 1 160 160 TYR CA C 13 58.51 0.006 . 1 . . . . . 160 TYR CA . 28009 1 601 . 1 . 1 160 160 TYR CB C 13 34.793 0.045 . 1 . . . . . 160 TYR CB . 28009 1 602 . 1 . 1 160 160 TYR N N 15 119.241 0.012 . 1 . . . . . 160 TYR N . 28009 1 603 . 1 . 1 161 161 THR H H 1 8.508 0.007 . 1 . . . . . 161 THR HN . 28009 1 604 . 1 . 1 161 161 THR C C 13 175.726 0 . 1 . . . . . 161 THR C . 28009 1 605 . 1 . 1 161 161 THR CA C 13 58.531 0 . 1 . . . . . 161 THR CA . 28009 1 606 . 1 . 1 161 161 THR CB C 13 67.941 0.058 . 1 . . . . . 161 THR CB . 28009 1 607 . 1 . 1 161 161 THR N N 15 117 0.012 . 1 . . . . . 161 THR N . 28009 1 608 . 1 . 1 162 162 LEU H H 1 7.242 0.007 . 1 . . . . . 162 LEU HN . 28009 1 609 . 1 . 1 162 162 LEU C C 13 177.644 0.038 . 1 . . . . . 162 LEU C . 28009 1 610 . 1 . 1 162 162 LEU CA C 13 58.245 0.01 . 1 . . . . . 162 LEU CA . 28009 1 611 . 1 . 1 162 162 LEU CB C 13 40.037 0.024 . 1 . . . . . 162 LEU CB . 28009 1 612 . 1 . 1 162 162 LEU N N 15 121.671 0.012 . 1 . . . . . 162 LEU N . 28009 1 613 . 1 . 1 163 163 VAL H H 1 7.567 0.006 . 1 . . . . . 163 VAL HN . 28009 1 614 . 1 . 1 163 163 VAL C C 13 177.564 0.083 . 1 . . . . . 163 VAL C . 28009 1 615 . 1 . 1 163 163 VAL CA C 13 67.688 0.161 . 1 . . . . . 163 VAL CA . 28009 1 616 . 1 . 1 163 163 VAL CB C 13 30.422 0.118 . 1 . . . . . 163 VAL CB . 28009 1 617 . 1 . 1 163 163 VAL N N 15 119.152 0.012 . 1 . . . . . 163 VAL N . 28009 1 618 . 1 . 1 164 164 ARG H H 1 7.992 0.007 . 1 . . . . . 164 ARG HN . 28009 1 619 . 1 . 1 164 164 ARG C C 13 179.201 0.01 . 1 . . . . . 164 ARG C . 28009 1 620 . 1 . 1 164 164 ARG CA C 13 60.927 0.026 . 1 . . . . . 164 ARG CA . 28009 1 621 . 1 . 1 164 164 ARG CB C 13 29.432 0.279 . 1 . . . . . 164 ARG CB . 28009 1 622 . 1 . 1 164 164 ARG N N 15 118.764 0.012 . 1 . . . . . 164 ARG N . 28009 1 623 . 1 . 1 165 165 GLU H H 1 8.244 0.007 . 1 . . . . . 165 GLU HN . 28009 1 624 . 1 . 1 165 165 GLU C C 13 179.834 0.009 . 1 . . . . . 165 GLU C . 28009 1 625 . 1 . 1 165 165 GLU CA C 13 58.956 0.01 . 1 . . . . . 165 GLU CA . 28009 1 626 . 1 . 1 165 165 GLU CB C 13 30.174 0.088 . 1 . . . . . 165 GLU CB . 28009 1 627 . 1 . 1 165 165 GLU N N 15 118.713 0.012 . 1 . . . . . 165 GLU N . 28009 1 628 . 1 . 1 166 166 ILE H H 1 8.282 0.007 . 1 . . . . . 166 ILE HN . 28009 1 629 . 1 . 1 166 166 ILE C C 13 179.02 0.002 . 1 . . . . . 166 ILE C . 28009 1 630 . 1 . 1 166 166 ILE CA C 13 66.075 0.038 . 1 . . . . . 166 ILE CA . 28009 1 631 . 1 . 1 166 166 ILE CB C 13 38.294 0.184 . 1 . . . . . 166 ILE CB . 28009 1 632 . 1 . 1 166 166 ILE N N 15 121.871 0.012 . 1 . . . . . 166 ILE N . 28009 1 633 . 1 . 1 167 167 ARG H H 1 8.606 0.007 . 1 . . . . . 167 ARG HN . 28009 1 634 . 1 . 1 167 167 ARG C C 13 178.404 0.022 . 1 . . . . . 167 ARG C . 28009 1 635 . 1 . 1 167 167 ARG CA C 13 59.858 0.037 . 1 . . . . . 167 ARG CA . 28009 1 636 . 1 . 1 167 167 ARG CB C 13 30.904 0.053 . 1 . . . . . 167 ARG CB . 28009 1 637 . 1 . 1 167 167 ARG N N 15 119.21 0.012 . 1 . . . . . 167 ARG N . 28009 1 638 . 1 . 1 168 168 GLN H H 1 7.707 0.006 . 1 . . . . . 168 GLN HN . 28009 1 639 . 1 . 1 168 168 GLN C C 13 176.194 0.012 . 1 . . . . . 168 GLN C . 28009 1 640 . 1 . 1 168 168 GLN CA C 13 56.884 0.049 . 1 . . . . . 168 GLN CA . 28009 1 641 . 1 . 1 168 168 GLN CB C 13 28.85 0.011 . 1 . . . . . 168 GLN CB . 28009 1 642 . 1 . 1 168 168 GLN N N 15 115.029 0.016 . 1 . . . . . 168 GLN N . 28009 1 643 . 1 . 1 169 169 HIS H H 1 7.845 0.007 . 1 . . . . . 169 HIS HN . 28009 1 644 . 1 . 1 169 169 HIS C C 13 174.176 0.005 . 1 . . . . . 169 HIS C . 28009 1 645 . 1 . 1 169 169 HIS CA C 13 56.691 0.105 . 1 . . . . . 169 HIS CA . 28009 1 646 . 1 . 1 169 169 HIS CB C 13 29.767 0.019 . 1 . . . . . 169 HIS CB . 28009 1 647 . 1 . 1 169 169 HIS N N 15 118.518 0.03 . 1 . . . . . 169 HIS N . 28009 1 648 . 1 . 1 170 170 LYS H H 1 7.58 0.006 . 1 . . . . . 170 LYS HN . 28009 1 649 . 1 . 1 170 170 LYS C C 13 181.448 0 . 1 . . . . . 170 LYS C . 28009 1 650 . 1 . 1 170 170 LYS CA C 13 58.455 0 . 1 . . . . . 170 LYS CA . 28009 1 651 . 1 . 1 170 170 LYS CB C 13 33.705 0 . 1 . . . . . 170 LYS CB . 28009 1 652 . 1 . 1 170 170 LYS N N 15 127.474 0.012 . 1 . . . . . 170 LYS N . 28009 1 stop_ save_