data_16221 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16221 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Collagen Binding domain of MMP2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-03-23 _Entry.Accession_date 2009-03-23 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Xiaoping Xu . . . 16221 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16221 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 123 16221 '15N chemical shifts' 43 16221 '1H chemical shifts' 89 16221 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2009-06-24 2009-03-23 update BMRB 'complete entry citation' 16221 1 . . 2009-06-02 2009-03-23 original author 'original release' 16221 stop_ save_ ############### # Citations # ############### save_citation1 _Citation.Sf_category citations _Citation.Sf_framecode citation1 _Citation.Entry_ID 16221 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19459623 _Citation.Full_citation . _Citation.Title 'Nuclear magnetic resonance mapping and functional confirmation of the collagen binding sites of matrix metalloproteinase-2' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume . _Citation.Journal_issue 48 _Citation.Journal_ASTM 25 _Citation.Journal_ISSN 1520-4995 _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 5822 _Citation.Page_last 5831 _Citation.Year 2009 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Xiaoping Xu . . . 16221 1 2 Margarita Mikhailova . . . 16221 1 3 Udayar Ilangovan . . . 16221 1 4 Zhihua Chen . . . 16221 1 5 Agnes Yu . . . 16221 1 6 Sanjay Pal . . . 16221 1 7 Andrew Hinck . P. . 16221 1 8 Bjorn Steffensen . . . 16221 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16221 _Assembly.ID 1 _Assembly.Name 'CBD monomer of MMP2' _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 'CBD domain' 1 $CBD_of_MMP2 A . yes native no no . . . 16221 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CBD_of_MMP2 _Entity.Sf_category entity _Entity.Sf_framecode CBD_of_MMP2 _Entity.Entry_ID 16221 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CBD_of_MMP2 _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 ; MATSHHHHHHIEGRASVVRV KYGNADGEYCKFPFLFNGKE YNSCTDTGRSDGFLWCSTTY NFEKDGKYGFCPHEALFTMG GNAEGQPCKFPFRFQGTSYD SCTTEGRTDGYRWCGTTEDY DRDKKYGFCPETAMSTVGGN SEGAPCVFPFTFLGNKYESC TSAGRSDGKMWCATTANYDD DRKWGFCPDQ ; _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 190 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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 . MET . 16221 1 2 . ALA . 16221 1 3 . THR . 16221 1 4 . SER . 16221 1 5 . HIS . 16221 1 6 . HIS . 16221 1 7 . HIS . 16221 1 8 . HIS . 16221 1 9 . HIS . 16221 1 10 . HIS . 16221 1 11 . ILE . 16221 1 12 . GLU . 16221 1 13 . GLY . 16221 1 14 . ARG . 16221 1 15 . ALA . 16221 1 16 . SER . 16221 1 17 . VAL . 16221 1 18 . VAL . 16221 1 19 . ARG . 16221 1 20 . VAL . 16221 1 21 . LYS . 16221 1 22 . TYR . 16221 1 23 . GLY . 16221 1 24 . ASN . 16221 1 25 . ALA . 16221 1 26 . ASP . 16221 1 27 . GLY . 16221 1 28 . GLU . 16221 1 29 . TYR . 16221 1 30 . CYS . 16221 1 31 . LYS . 16221 1 32 . PHE . 16221 1 33 . PRO . 16221 1 34 . PHE . 16221 1 35 . LEU . 16221 1 36 . PHE . 16221 1 37 . ASN . 16221 1 38 . GLY . 16221 1 39 . LYS . 16221 1 40 . GLU . 16221 1 41 . TYR . 16221 1 42 . ASN . 16221 1 43 . SER . 16221 1 44 . CYS . 16221 1 45 . THR . 16221 1 46 . ASP . 16221 1 47 . THR . 16221 1 48 . GLY . 16221 1 49 . ARG . 16221 1 50 . SER . 16221 1 51 . ASP . 16221 1 52 . GLY . 16221 1 53 . PHE . 16221 1 54 . LEU . 16221 1 55 . TRP . 16221 1 56 . CYS . 16221 1 57 . SER . 16221 1 58 . THR . 16221 1 59 . THR . 16221 1 60 . TYR . 16221 1 61 . ASN . 16221 1 62 . PHE . 16221 1 63 . GLU . 16221 1 64 . LYS . 16221 1 65 . ASP . 16221 1 66 . GLY . 16221 1 67 . LYS . 16221 1 68 . TYR . 16221 1 69 . GLY . 16221 1 70 . PHE . 16221 1 71 . CYS . 16221 1 72 . PRO . 16221 1 73 . HIS . 16221 1 74 . GLU . 16221 1 75 . ALA . 16221 1 76 . LEU . 16221 1 77 . PHE . 16221 1 78 . THR . 16221 1 79 . MET . 16221 1 80 . GLY . 16221 1 81 . GLY . 16221 1 82 . ASN . 16221 1 83 . ALA . 16221 1 84 . GLU . 16221 1 85 . GLY . 16221 1 86 . GLN . 16221 1 87 . PRO . 16221 1 88 . CYS . 16221 1 89 . LYS . 16221 1 90 . PHE . 16221 1 91 . PRO . 16221 1 92 . PHE . 16221 1 93 . ARG . 16221 1 94 . PHE . 16221 1 95 . GLN . 16221 1 96 . GLY . 16221 1 97 . THR . 16221 1 98 . SER . 16221 1 99 . TYR . 16221 1 100 . ASP . 16221 1 101 . SER . 16221 1 102 . CYS . 16221 1 103 . THR . 16221 1 104 . THR . 16221 1 105 . GLU . 16221 1 106 . GLY . 16221 1 107 . ARG . 16221 1 108 . THR . 16221 1 109 . ASP . 16221 1 110 . GLY . 16221 1 111 . TYR . 16221 1 112 . ARG . 16221 1 113 . TRP . 16221 1 114 . CYS . 16221 1 115 . GLY . 16221 1 116 . THR . 16221 1 117 . THR . 16221 1 118 . GLU . 16221 1 119 . ASP . 16221 1 120 . TYR . 16221 1 121 . ASP . 16221 1 122 . ARG . 16221 1 123 . ASP . 16221 1 124 . LYS . 16221 1 125 . LYS . 16221 1 126 . TYR . 16221 1 127 . GLY . 16221 1 128 . PHE . 16221 1 129 . CYS . 16221 1 130 . PRO . 16221 1 131 . GLU . 16221 1 132 . THR . 16221 1 133 . ALA . 16221 1 134 . MET . 16221 1 135 . SER . 16221 1 136 . THR . 16221 1 137 . VAL . 16221 1 138 . GLY . 16221 1 139 . GLY . 16221 1 140 . ASN . 16221 1 141 . SER . 16221 1 142 . GLU . 16221 1 143 . GLY . 16221 1 144 . ALA . 16221 1 145 . PRO . 16221 1 146 . CYS . 16221 1 147 . VAL . 16221 1 148 . PHE . 16221 1 149 . PRO . 16221 1 150 . PHE . 16221 1 151 . THR . 16221 1 152 . PHE . 16221 1 153 . LEU . 16221 1 154 . GLY . 16221 1 155 . ASN . 16221 1 156 . LYS . 16221 1 157 . TYR . 16221 1 158 . GLU . 16221 1 159 . SER . 16221 1 160 . CYS . 16221 1 161 . THR . 16221 1 162 . SER . 16221 1 163 . ALA . 16221 1 164 . GLY . 16221 1 165 . ARG . 16221 1 166 . SER . 16221 1 167 . ASP . 16221 1 168 . GLY . 16221 1 169 . LYS . 16221 1 170 . MET . 16221 1 171 . TRP . 16221 1 172 . CYS . 16221 1 173 . ALA . 16221 1 174 . THR . 16221 1 175 . THR . 16221 1 176 . ALA . 16221 1 177 . ASN . 16221 1 178 . TYR . 16221 1 179 . ASP . 16221 1 180 . ASP . 16221 1 181 . ASP . 16221 1 182 . ARG . 16221 1 183 . LYS . 16221 1 184 . TRP . 16221 1 185 . GLY . 16221 1 186 . PHE . 16221 1 187 . CYS . 16221 1 188 . PRO . 16221 1 189 . ASP . 16221 1 190 . GLN . 16221 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 16221 1 . ALA 2 2 16221 1 . THR 3 3 16221 1 . SER 4 4 16221 1 . HIS 5 5 16221 1 . HIS 6 6 16221 1 . HIS 7 7 16221 1 . HIS 8 8 16221 1 . HIS 9 9 16221 1 . HIS 10 10 16221 1 . ILE 11 11 16221 1 . GLU 12 12 16221 1 . GLY 13 13 16221 1 . ARG 14 14 16221 1 . ALA 15 15 16221 1 . SER 16 16 16221 1 . VAL 17 17 16221 1 . VAL 18 18 16221 1 . ARG 19 19 16221 1 . VAL 20 20 16221 1 . LYS 21 21 16221 1 . TYR 22 22 16221 1 . GLY 23 23 16221 1 . ASN 24 24 16221 1 . ALA 25 25 16221 1 . ASP 26 26 16221 1 . GLY 27 27 16221 1 . GLU 28 28 16221 1 . TYR 29 29 16221 1 . CYS 30 30 16221 1 . LYS 31 31 16221 1 . PHE 32 32 16221 1 . PRO 33 33 16221 1 . PHE 34 34 16221 1 . LEU 35 35 16221 1 . PHE 36 36 16221 1 . ASN 37 37 16221 1 . GLY 38 38 16221 1 . LYS 39 39 16221 1 . GLU 40 40 16221 1 . TYR 41 41 16221 1 . ASN 42 42 16221 1 . SER 43 43 16221 1 . CYS 44 44 16221 1 . THR 45 45 16221 1 . ASP 46 46 16221 1 . THR 47 47 16221 1 . GLY 48 48 16221 1 . ARG 49 49 16221 1 . SER 50 50 16221 1 . ASP 51 51 16221 1 . GLY 52 52 16221 1 . PHE 53 53 16221 1 . LEU 54 54 16221 1 . TRP 55 55 16221 1 . CYS 56 56 16221 1 . SER 57 57 16221 1 . THR 58 58 16221 1 . THR 59 59 16221 1 . TYR 60 60 16221 1 . ASN 61 61 16221 1 . PHE 62 62 16221 1 . GLU 63 63 16221 1 . LYS 64 64 16221 1 . ASP 65 65 16221 1 . GLY 66 66 16221 1 . LYS 67 67 16221 1 . TYR 68 68 16221 1 . GLY 69 69 16221 1 . PHE 70 70 16221 1 . CYS 71 71 16221 1 . PRO 72 72 16221 1 . HIS 73 73 16221 1 . GLU 74 74 16221 1 . ALA 75 75 16221 1 . LEU 76 76 16221 1 . PHE 77 77 16221 1 . THR 78 78 16221 1 . MET 79 79 16221 1 . GLY 80 80 16221 1 . GLY 81 81 16221 1 . ASN 82 82 16221 1 . ALA 83 83 16221 1 . GLU 84 84 16221 1 . GLY 85 85 16221 1 . GLN 86 86 16221 1 . PRO 87 87 16221 1 . CYS 88 88 16221 1 . LYS 89 89 16221 1 . PHE 90 90 16221 1 . PRO 91 91 16221 1 . PHE 92 92 16221 1 . ARG 93 93 16221 1 . PHE 94 94 16221 1 . GLN 95 95 16221 1 . GLY 96 96 16221 1 . THR 97 97 16221 1 . SER 98 98 16221 1 . TYR 99 99 16221 1 . ASP 100 100 16221 1 . SER 101 101 16221 1 . CYS 102 102 16221 1 . THR 103 103 16221 1 . THR 104 104 16221 1 . GLU 105 105 16221 1 . GLY 106 106 16221 1 . ARG 107 107 16221 1 . THR 108 108 16221 1 . ASP 109 109 16221 1 . GLY 110 110 16221 1 . TYR 111 111 16221 1 . ARG 112 112 16221 1 . TRP 113 113 16221 1 . CYS 114 114 16221 1 . GLY 115 115 16221 1 . THR 116 116 16221 1 . THR 117 117 16221 1 . GLU 118 118 16221 1 . ASP 119 119 16221 1 . TYR 120 120 16221 1 . ASP 121 121 16221 1 . ARG 122 122 16221 1 . ASP 123 123 16221 1 . LYS 124 124 16221 1 . LYS 125 125 16221 1 . TYR 126 126 16221 1 . GLY 127 127 16221 1 . PHE 128 128 16221 1 . CYS 129 129 16221 1 . PRO 130 130 16221 1 . GLU 131 131 16221 1 . THR 132 132 16221 1 . ALA 133 133 16221 1 . MET 134 134 16221 1 . SER 135 135 16221 1 . THR 136 136 16221 1 . VAL 137 137 16221 1 . GLY 138 138 16221 1 . GLY 139 139 16221 1 . ASN 140 140 16221 1 . SER 141 141 16221 1 . GLU 142 142 16221 1 . GLY 143 143 16221 1 . ALA 144 144 16221 1 . PRO 145 145 16221 1 . CYS 146 146 16221 1 . VAL 147 147 16221 1 . PHE 148 148 16221 1 . PRO 149 149 16221 1 . PHE 150 150 16221 1 . THR 151 151 16221 1 . PHE 152 152 16221 1 . LEU 153 153 16221 1 . GLY 154 154 16221 1 . ASN 155 155 16221 1 . LYS 156 156 16221 1 . TYR 157 157 16221 1 . GLU 158 158 16221 1 . SER 159 159 16221 1 . CYS 160 160 16221 1 . THR 161 161 16221 1 . SER 162 162 16221 1 . ALA 163 163 16221 1 . GLY 164 164 16221 1 . ARG 165 165 16221 1 . SER 166 166 16221 1 . ASP 167 167 16221 1 . GLY 168 168 16221 1 . LYS 169 169 16221 1 . MET 170 170 16221 1 . TRP 171 171 16221 1 . CYS 172 172 16221 1 . ALA 173 173 16221 1 . THR 174 174 16221 1 . THR 175 175 16221 1 . ALA 176 176 16221 1 . ASN 177 177 16221 1 . TYR 178 178 16221 1 . ASP 179 179 16221 1 . ASP 180 180 16221 1 . ASP 181 181 16221 1 . ARG 182 182 16221 1 . LYS 183 183 16221 1 . TRP 184 184 16221 1 . GLY 185 185 16221 1 . PHE 186 186 16221 1 . CYS 187 187 16221 1 . PRO 188 188 16221 1 . ASP 189 189 16221 1 . GLN 190 190 16221 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 16221 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CBD_of_MMP2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16221 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 16221 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CBD_of_MMP2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pGYMX . . . . . . 16221 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_CBD _Sample.Sf_category sample _Sample.Sf_framecode 15N_CBD _Sample.Entry_ID 16221 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CBD_of_MMP2 [U-15N] . . 1 $CBD_of_MMP2 . . 0.5 . . mM 0.05 . . . 16221 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16221 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16221 1 stop_ save_ save_13C15N_CBD _Sample.Sf_category sample _Sample.Sf_framecode 13C15N_CBD _Sample.Entry_ID 16221 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CBD_of_MMP2 '[U-95% 13C; U-95% 15N]' . . 1 $CBD_of_MMP2 . . 0.5 . . mM 0.05 . . . 16221 2 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16221 2 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16221 2 stop_ save_ ####################### # Sample conditions # ####################### save_label1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode label1 _Sample_condition_list.Entry_ID 16221 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 . pH 16221 1 temperature 300 . K 16221 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16221 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16221 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16221 1 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 16221 _Software.ID 2 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16221 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16221 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 16221 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 16221 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16221 3 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 16221 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16221 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 16221 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 . . . 16221 1 2 spectrometer_2 Bruker Avance . 700 . . . 16221 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 16221 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $15N_CBD isotropic . . 1 $label1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16221 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $13C15N_CBD isotropic . . 1 $label1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16221 1 3 '3D HNCACB' no . . . . . . . . . . 2 $13C15N_CBD isotropic . . 1 $label1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16221 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $13C15N_CBD isotropic . . 1 $label1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16221 1 5 '3D C(CO)NH' no . . . . . . . . . . 2 $13C15N_CBD isotropic . . 1 $label1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16221 1 6 '3D HNCA' no . . . . . . . . . . 2 $13C15N_CBD isotropic . . 1 $label1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16221 1 7 '3D HNCO' no . . . . . . . . . . 2 $13C15N_CBD isotropic . . 1 $label1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16221 1 8 '3D HNHA' no . . . . . . . . . . 1 $15N_CBD isotropic . . 1 $label1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16221 1 9 '3D HCACO' no . . . . . . . . . . 2 $13C15N_CBD isotropic . . 1 $label1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16221 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 16221 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 16221 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) not similar to the experimental sample tube' . . . . . . . . 16221 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16221 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 16221 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $label1 _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' . . . 16221 1 2 '2D 1H-13C HSQC' . . . 16221 1 3 '3D HNCACB' . . . 16221 1 4 '3D CBCA(CO)NH' . . . 16221 1 5 '3D C(CO)NH' . . . 16221 1 7 '3D HNCO' . . . 16221 1 9 '3D HCACO' . . . 16221 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 9 9 HIS C C 13 175.169 . . 1 . . . . 9 HIS C . 16221 1 2 . 1 1 10 10 HIS H H 1 7.835 . . 1 . . . . 10 HIS HN . 16221 1 3 . 1 1 10 10 HIS HA H 1 4.156 . . 1 . . . . 10 HIS HA . 16221 1 4 . 1 1 10 10 HIS C C 13 175.015 . . 1 . . . . 10 HIS C . 16221 1 5 . 1 1 10 10 HIS CA C 13 57.242 . . 1 . . . . 10 HIS CA . 16221 1 6 . 1 1 10 10 HIS CB C 13 30.946 . . 1 . . . . 10 HIS CB . 16221 1 7 . 1 1 10 10 HIS N N 15 124.418 . . 1 . . . . 10 HIS N . 16221 1 8 . 1 1 11 11 ILE H H 1 7.966 . . 1 . . . . 11 ILE HN . 16221 1 9 . 1 1 11 11 ILE HA H 1 4.052 . . 1 . . . . 11 ILE HA . 16221 1 10 . 1 1 11 11 ILE C C 13 175.903 . . 1 . . . . 11 ILE C . 16221 1 11 . 1 1 11 11 ILE CA C 13 61.110 . . 1 . . . . 11 ILE CA . 16221 1 12 . 1 1 11 11 ILE CB C 13 38.990 . . 1 . . . . 11 ILE CB . 16221 1 13 . 1 1 11 11 ILE N N 15 122.919 . . 1 . . . . 11 ILE N . 16221 1 14 . 1 1 12 12 GLU H H 1 8.442 . . 1 . . . . 12 GLU HN . 16221 1 15 . 1 1 12 12 GLU HA H 1 4.182 . . 1 . . . . 12 GLU HA . 16221 1 16 . 1 1 12 12 GLU C C 13 176.908 . . 1 . . . . 12 GLU C . 16221 1 17 . 1 1 12 12 GLU CA C 13 57.165 . . 1 . . . . 12 GLU CA . 16221 1 18 . 1 1 12 12 GLU CB C 13 30.250 . . 1 . . . . 12 GLU CB . 16221 1 19 . 1 1 12 12 GLU N N 15 125.020 . . 1 . . . . 12 GLU N . 16221 1 20 . 1 1 13 13 GLY H H 1 8.389 . . 1 . . . . 13 GLY HN . 16221 1 21 . 1 1 13 13 GLY C C 13 174.024 . . 1 . . . . 13 GLY C . 16221 1 22 . 1 1 13 13 GLY CA C 13 45.641 . . 1 . . . . 13 GLY CA . 16221 1 23 . 1 1 13 13 GLY N N 15 110.366 . . 1 . . . . 13 GLY N . 16221 1 24 . 1 1 14 14 ARG H H 1 8.017 . . 1 . . . . 14 ARG HN . 16221 1 25 . 1 1 14 14 ARG HA H 1 7.822 . . 1 . . . . 14 ARG HA . 16221 1 26 . 1 1 14 14 ARG C C 13 175.710 . . 1 . . . . 14 ARG C . 16221 1 27 . 1 1 14 14 ARG CA C 13 56.082 . . 1 . . . . 14 ARG CA . 16221 1 28 . 1 1 14 14 ARG CB C 13 31.255 . . 1 . . . . 14 ARG CB . 16221 1 29 . 1 1 14 14 ARG N N 15 120.242 . . 1 . . . . 14 ARG N . 16221 1 30 . 1 1 15 15 ALA H H 1 8.298 . . 1 . . . . 15 ALA HN . 16221 1 31 . 1 1 15 15 ALA C C 13 173.418 . . 1 . . . . 15 ALA C . 16221 1 32 . 1 1 15 15 ALA CA C 13 52.370 . . 1 . . . . 15 ALA CA . 16221 1 33 . 1 1 15 15 ALA CB C 13 19.731 . . 1 . . . . 15 ALA CB . 16221 1 34 . 1 1 15 15 ALA N N 15 125.328 . . 1 . . . . 15 ALA N . 16221 1 35 . 1 1 16 16 SER H H 1 8.308 . . 1 . . . . 16 SER HN . 16221 1 36 . 1 1 16 16 SER HA H 1 5.270 . . 1 . . . . 16 SER HA . 16221 1 37 . 1 1 16 16 SER C C 13 174.024 . . 1 . . . . 16 SER C . 16221 1 38 . 1 1 16 16 SER CA C 13 56.778 . . 1 . . . . 16 SER CA . 16221 1 39 . 1 1 16 16 SER CB C 13 40.150 . . 1 . . . . 16 SER CB . 16221 1 40 . 1 1 16 16 SER N N 15 115.960 . . 1 . . . . 16 SER N . 16221 1 41 . 1 1 17 17 VAL H H 1 8.102 . . 1 . . . . 17 VAL HN . 16221 1 42 . 1 1 17 17 VAL HA H 1 9.506 . . 1 . . . . 17 VAL HA . 16221 1 43 . 1 1 17 17 VAL C C 13 175.388 . . 1 . . . . 17 VAL C . 16221 1 44 . 1 1 17 17 VAL CA C 13 62.192 . . 1 . . . . 17 VAL CA . 16221 1 45 . 1 1 17 17 VAL CB C 13 32.725 . . 1 . . . . 17 VAL CB . 16221 1 46 . 1 1 17 17 VAL N N 15 122.598 . . 1 . . . . 17 VAL N . 16221 1 47 . 1 1 18 18 VAL H H 1 8.773 . . 1 . . . . 18 VAL HN . 16221 1 48 . 1 1 18 18 VAL HA H 1 4.156 . . 1 . . . . 18 VAL HA . 16221 1 49 . 1 1 18 18 VAL C C 13 178.208 . . 1 . . . . 18 VAL C . 16221 1 50 . 1 1 18 18 VAL CA C 13 62.038 . . 1 . . . . 18 VAL CA . 16221 1 51 . 1 1 18 18 VAL CB C 13 35.586 . . 1 . . . . 18 VAL CB . 16221 1 52 . 1 1 18 18 VAL N N 15 127.629 . . 1 . . . . 18 VAL N . 16221 1 53 . 1 1 19 19 ARG H H 1 8.419 . . 1 . . . . 19 ARG HN . 16221 1 54 . 1 1 19 19 ARG HA H 1 4.791 . . 1 . . . . 19 ARG HA . 16221 1 55 . 1 1 19 19 ARG C C 13 176.406 . . 1 . . . . 19 ARG C . 16221 1 56 . 1 1 19 19 ARG CA C 13 55.154 . . 1 . . . . 19 ARG CA . 16221 1 57 . 1 1 19 19 ARG CB C 13 31.410 . . 1 . . . . 19 ARG CB . 16221 1 58 . 1 1 19 19 ARG N N 15 129.958 . . 1 . . . . 19 ARG N . 16221 1 59 . 1 1 20 20 VAL H H 1 8.431 . . 1 . . . . 20 VAL HN . 16221 1 60 . 1 1 20 20 VAL HA H 1 4.920 . . 1 . . . . 20 VAL HA . 16221 1 61 . 1 1 20 20 VAL C C 13 176.496 . . 1 . . . . 20 VAL C . 16221 1 62 . 1 1 20 20 VAL CA C 13 60.723 . . 1 . . . . 20 VAL CA . 16221 1 63 . 1 1 20 20 VAL CB C 13 33.730 . . 1 . . . . 20 VAL CB . 16221 1 64 . 1 1 20 20 VAL N N 15 119.506 . . 1 . . . . 20 VAL N . 16221 1 65 . 1 1 21 21 LYS H H 1 8.718 . . 1 . . . . 21 LYS HN . 16221 1 66 . 1 1 21 21 LYS HA H 1 4.700 . . 1 . . . . 21 LYS HA . 16221 1 67 . 1 1 21 21 LYS C C 13 174.963 . . 1 . . . . 21 LYS C . 16221 1 68 . 1 1 21 21 LYS CA C 13 53.453 . . 1 . . . . 21 LYS CA . 16221 1 69 . 1 1 21 21 LYS CB C 13 36.205 . . 1 . . . . 21 LYS CB . 16221 1 70 . 1 1 21 21 LYS N N 15 120.590 . . 1 . . . . 21 LYS N . 16221 1 71 . 1 1 22 22 TYR H H 1 9.456 . . 1 . . . . 22 TYR HN . 16221 1 72 . 1 1 22 22 TYR HA H 1 4.842 . . 1 . . . . 22 TYR HA . 16221 1 73 . 1 1 22 22 TYR CA C 13 57.320 . . 1 . . . . 22 TYR CA . 16221 1 74 . 1 1 22 22 TYR CB C 13 35.509 . . 1 . . . . 22 TYR CB . 16221 1 75 . 1 1 22 22 TYR N N 15 118.383 . . 1 . . . . 22 TYR N . 16221 1 76 . 1 1 23 23 GLY C C 13 175.903 . . 1 . . . . 23 GLY C . 16221 1 77 . 1 1 24 24 ASN H H 1 8.718 . . 1 . . . . 24 ASN HN . 16221 1 78 . 1 1 24 24 ASN HA H 1 4.881 . . 1 . . . . 24 ASN HA . 16221 1 79 . 1 1 24 24 ASN C C 13 176.290 . . 1 . . . . 24 ASN C . 16221 1 80 . 1 1 24 24 ASN CA C 13 59.021 . . 1 . . . . 24 ASN CA . 16221 1 81 . 1 1 24 24 ASN CB C 13 38.139 . . 1 . . . . 24 ASN CB . 16221 1 82 . 1 1 24 24 ASN N N 15 121.634 . . 1 . . . . 24 ASN N . 16221 1 83 . 1 1 25 25 ALA H H 1 7.255 . . 1 . . . . 25 ALA HN . 16221 1 84 . 1 1 25 25 ALA HA H 1 4.454 . . 1 . . . . 25 ALA HA . 16221 1 85 . 1 1 25 25 ALA C C 13 173.933 . . 1 . . . . 25 ALA C . 16221 1 86 . 1 1 25 25 ALA CA C 13 51.132 . . 1 . . . . 25 ALA CA . 16221 1 87 . 1 1 25 25 ALA CB C 13 19.886 . . 1 . . . . 25 ALA CB . 16221 1 88 . 1 1 25 25 ALA N N 15 122.517 . . 1 . . . . 25 ALA N . 16221 1 89 . 1 1 26 26 ASP H H 1 7.112 . . 1 . . . . 26 ASP HN . 16221 1 90 . 1 1 26 26 ASP HA H 1 5.024 . . 1 . . . . 26 ASP HA . 16221 1 91 . 1 1 26 26 ASP C C 13 177.140 . . 1 . . . . 26 ASP C . 16221 1 92 . 1 1 26 26 ASP CA C 13 57.397 . . 1 . . . . 26 ASP CA . 16221 1 93 . 1 1 26 26 ASP CB C 13 43.630 . . 1 . . . . 26 ASP CB . 16221 1 94 . 1 1 26 26 ASP N N 15 118.182 . . 1 . . . . 26 ASP N . 16221 1 95 . 1 1 27 27 GLY H H 1 8.076 . . 1 . . . . 27 GLY HN . 16221 1 96 . 1 1 27 27 GLY HA2 H 1 4.182 . . 1 . . . . 27 GLY HA1 . 16221 1 97 . 1 1 27 27 GLY HA3 H 1 4.182 . . 1 . . . . 27 GLY HA2 . 16221 1 98 . 1 1 27 27 GLY C C 13 174.706 . . 1 . . . . 27 GLY C . 16221 1 99 . 1 1 27 27 GLY CA C 13 45.486 . . 1 . . . . 27 GLY CA . 16221 1 100 . 1 1 27 27 GLY N N 15 113.980 . . 1 . . . . 27 GLY N . 16221 1 101 . 1 1 28 28 GLU H H 1 7.947 . . 1 . . . . 28 GLU HN . 16221 1 102 . 1 1 28 28 GLU HA H 1 4.260 . . 1 . . . . 28 GLU HA . 16221 1 103 . 1 1 28 28 GLU C C 13 173.418 . . 1 . . . . 28 GLU C . 16221 1 104 . 1 1 28 28 GLU CA C 13 55.773 . . 1 . . . . 28 GLU CA . 16221 1 105 . 1 1 28 28 GLU CB C 13 29.786 . . 1 . . . . 28 GLU CB . 16221 1 106 . 1 1 28 28 GLU N N 15 120.403 . . 1 . . . . 28 GLU N . 16221 1 107 . 1 1 29 29 TYR H H 1 8.272 . . 1 . . . . 29 TYR HN . 16221 1 108 . 1 1 29 29 TYR HA H 1 5.283 . . 1 . . . . 29 TYR HA . 16221 1 109 . 1 1 29 29 TYR C C 13 177.088 . . 1 . . . . 29 TYR C . 16221 1 110 . 1 1 29 29 TYR CA C 13 56.624 . . 1 . . . . 29 TYR CA . 16221 1 111 . 1 1 29 29 TYR CB C 13 40.150 . . 1 . . . . 29 TYR CB . 16221 1 112 . 1 1 29 29 TYR N N 15 115.960 . . 1 . . . . 29 TYR N . 16221 1 113 . 1 1 30 30 CYS H H 1 8.435 . . 1 . . . . 30 CYS HN . 16221 1 114 . 1 1 30 30 CYS HA H 1 1.216 . . 1 . . . . 30 CYS HA . 16221 1 115 . 1 1 30 30 CYS C C 13 175.041 . . 1 . . . . 30 CYS C . 16221 1 116 . 1 1 30 30 CYS CA C 13 53.994 . . 1 . . . . 30 CYS CA . 16221 1 117 . 1 1 30 30 CYS CB C 13 38.603 . . 1 . . . . 30 CYS CB . 16221 1 118 . 1 1 30 30 CYS N N 15 117.325 . . 1 . . . . 30 CYS N . 16221 1 119 . 1 1 31 31 LYS H H 1 8.389 . . 1 . . . . 31 LYS HN . 16221 1 120 . 1 1 31 31 LYS HA H 1 4.260 . . 1 . . . . 31 LYS HA . 16221 1 121 . 1 1 31 31 LYS C C 13 176.354 . . 1 . . . . 31 LYS C . 16221 1 122 . 1 1 31 31 LYS CA C 13 53.762 . . 1 . . . . 31 LYS CA . 16221 1 123 . 1 1 31 31 LYS CB C 13 31.797 . . 1 . . . . 31 LYS CB . 16221 1 124 . 1 1 31 31 LYS N N 15 126.184 . . 1 . . . . 31 LYS N . 16221 1 125 . 1 1 32 32 PHE H H 1 8.059 . . 1 . . . . 32 PHE HN . 16221 1 126 . 1 1 32 32 PHE HA H 1 5.684 . . 1 . . . . 32 PHE HA . 16221 1 127 . 1 1 32 32 PHE CA C 13 51.674 . . 1 . . . . 32 PHE CA . 16221 1 128 . 1 1 32 32 PHE CB C 13 41.155 . . 1 . . . . 32 PHE CB . 16221 1 129 . 1 1 32 32 PHE N N 15 119.868 . . 1 . . . . 32 PHE N . 16221 1 130 . 1 1 33 33 PRO C C 13 175.994 . . 1 . . . . 33 PRO C . 16221 1 131 . 1 1 34 34 PHE H H 1 8.495 . . 1 . . . . 34 PHE HN . 16221 1 132 . 1 1 34 34 PHE HA H 1 5.322 . . 1 . . . . 34 PHE HA . 16221 1 133 . 1 1 34 34 PHE C C 13 172.453 . . 1 . . . . 34 PHE C . 16221 1 134 . 1 1 34 34 PHE CA C 13 56.082 . . 1 . . . . 34 PHE CA . 16221 1 135 . 1 1 34 34 PHE CB C 13 41.232 . . 1 . . . . 34 PHE CB . 16221 1 136 . 1 1 34 34 PHE N N 15 112.695 . . 1 . . . . 34 PHE N . 16221 1 137 . 1 1 35 35 LEU H H 1 9.097 . . 1 . . . . 35 LEU HN . 16221 1 138 . 1 1 35 35 LEU HA H 1 4.946 . . 1 . . . . 35 LEU HA . 16221 1 139 . 1 1 35 35 LEU C C 13 173.277 . . 1 . . . . 35 LEU C . 16221 1 140 . 1 1 35 35 LEU CA C 13 53.917 . . 1 . . . . 35 LEU CA . 16221 1 141 . 1 1 35 35 LEU CB C 13 44.790 . . 1 . . . . 35 LEU CB . 16221 1 142 . 1 1 35 35 LEU N N 15 124.551 . . 1 . . . . 35 LEU N . 16221 1 143 . 1 1 36 36 PHE H H 1 9.546 . . 1 . . . . 36 PHE HN . 16221 1 144 . 1 1 36 36 PHE HA H 1 5.257 . . 1 . . . . 36 PHE HA . 16221 1 145 . 1 1 36 36 PHE C C 13 181.659 . . 1 . . . . 36 PHE C . 16221 1 146 . 1 1 36 36 PHE CA C 13 57.475 . . 1 . . . . 36 PHE CA . 16221 1 147 . 1 1 36 36 PHE CB C 13 42.083 . . 1 . . . . 36 PHE CB . 16221 1 148 . 1 1 36 36 PHE N N 15 126.733 . . 1 . . . . 36 PHE N . 16221 1 149 . 1 1 37 37 ASN H H 1 9.626 . . 1 . . . . 37 ASN HN . 16221 1 150 . 1 1 37 37 ASN HA H 1 4.661 . . 1 . . . . 37 ASN HA . 16221 1 151 . 1 1 37 37 ASN C C 13 176.560 . . 1 . . . . 37 ASN C . 16221 1 152 . 1 1 37 37 ASN CA C 13 57.320 . . 1 . . . . 37 ASN CA . 16221 1 153 . 1 1 37 37 ASN CB C 13 41.851 . . 1 . . . . 37 ASN CB . 16221 1 154 . 1 1 37 37 ASN N N 15 130.826 . . 1 . . . . 37 ASN N . 16221 1 155 . 1 1 38 38 GLY H H 1 8.655 . . 1 . . . . 38 GLY HN . 16221 1 156 . 1 1 38 38 GLY HA2 H 1 3.612 . . 1 . . . . 38 GLY HA1 . 16221 1 157 . 1 1 38 38 GLY HA3 H 1 4.778 . . 1 . . . . 38 GLY HA2 . 16221 1 158 . 1 1 38 38 GLY C C 13 173.212 . . 1 . . . . 38 GLY C . 16221 1 159 . 1 1 38 38 GLY CA C 13 45.950 . . 1 . . . . 38 GLY CA . 16221 1 160 . 1 1 38 38 GLY N N 15 130.011 . . 1 . . . . 38 GLY N . 16221 1 161 . 1 1 39 39 LYS H H 1 7.778 . . 1 . . . . 39 LYS HN . 16221 1 162 . 1 1 39 39 LYS HA H 1 4.558 . . 1 . . . . 39 LYS HA . 16221 1 163 . 1 1 39 39 LYS C C 13 173.817 . . 1 . . . . 39 LYS C . 16221 1 164 . 1 1 39 39 LYS CA C 13 54.613 . . 1 . . . . 39 LYS CA . 16221 1 165 . 1 1 39 39 LYS CB C 13 35.973 . . 1 . . . . 39 LYS CB . 16221 1 166 . 1 1 39 39 LYS N N 15 121.741 . . 1 . . . . 39 LYS N . 16221 1 167 . 1 1 40 40 GLU H H 1 8.195 . . 1 . . . . 40 GLU HN . 16221 1 168 . 1 1 40 40 GLU HA H 1 5.179 . . 1 . . . . 40 GLU HA . 16221 1 169 . 1 1 40 40 GLU C C 13 176.586 . . 1 . . . . 40 GLU C . 16221 1 170 . 1 1 40 40 GLU CA C 13 55.000 . . 1 . . . . 40 GLU CA . 16221 1 171 . 1 1 40 40 GLU CB C 13 35.741 . . 1 . . . . 40 GLU CB . 16221 1 172 . 1 1 40 40 GLU N N 15 120.202 . . 1 . . . . 40 GLU N . 16221 1 173 . 1 1 41 41 TYR H H 1 9.158 . . 1 . . . . 41 TYR HN . 16221 1 174 . 1 1 41 41 TYR HA H 1 4.169 . . 1 . . . . 41 TYR HA . 16221 1 175 . 1 1 41 41 TYR C C 13 175.569 . . 1 . . . . 41 TYR C . 16221 1 176 . 1 1 41 41 TYR CA C 13 58.248 . . 1 . . . . 41 TYR CA . 16221 1 177 . 1 1 41 41 TYR CB C 13 40.923 . . 1 . . . . 41 TYR CB . 16221 1 178 . 1 1 41 41 TYR N N 15 122.718 . . 1 . . . . 41 TYR N . 16221 1 179 . 1 1 42 42 ASN H H 1 7.443 . . 1 . . . . 42 ASN HN . 16221 1 180 . 1 1 42 42 ASN HA H 1 4.298 . . 1 . . . . 42 ASN HA . 16221 1 181 . 1 1 42 42 ASN C C 13 172.053 . . 1 . . . . 42 ASN C . 16221 1 182 . 1 1 42 42 ASN N N 15 119.627 . . 1 . . . . 42 ASN N . 16221 1 183 . 1 1 43 43 SER H H 1 7.440 . . 1 . . . . 43 SER HN . 16221 1 184 . 1 1 43 43 SER HA H 1 5.646 . . 1 . . . . 43 SER HA . 16221 1 185 . 1 1 43 43 SER C C 13 173.290 . . 1 . . . . 43 SER C . 16221 1 186 . 1 1 43 43 SER CA C 13 56.701 . . 1 . . . . 43 SER CA . 16221 1 187 . 1 1 43 43 SER CB C 13 65.596 . . 1 . . . . 43 SER CB . 16221 1 188 . 1 1 43 43 SER N N 15 110.995 . . 1 . . . . 43 SER N . 16221 1 189 . 1 1 44 44 CYS H H 1 8.490 . . 1 . . . . 44 CYS HN . 16221 1 190 . 1 1 44 44 CYS HA H 1 3.845 . . 1 . . . . 44 CYS HA . 16221 1 191 . 1 1 44 44 CYS C C 13 173.071 . . 1 . . . . 44 CYS C . 16221 1 192 . 1 1 44 44 CYS N N 15 115.572 . . 1 . . . . 44 CYS N . 16221 1 193 . 1 1 45 45 THR H H 1 8.776 . . 1 . . . . 45 THR HN . 16221 1 194 . 1 1 45 45 THR HA H 1 4.830 . . 1 . . . . 45 THR HA . 16221 1 195 . 1 1 45 45 THR CA C 13 59.408 . . 1 . . . . 45 THR CA . 16221 1 196 . 1 1 45 45 THR CB C 13 70.313 . . 1 . . . . 45 THR CB . 16221 1 197 . 1 1 45 45 THR N N 15 116.442 . . 1 . . . . 45 THR N . 16221 1 198 . 1 1 46 46 ASP H H 1 8.137 . . 1 . . . . 46 ASP HN . 16221 1 199 . 1 1 46 46 ASP HA H 1 5.283 . . 1 . . . . 46 ASP HA . 16221 1 200 . 1 1 46 46 ASP C C 13 177.449 . . 1 . . . . 46 ASP C . 16221 1 201 . 1 1 46 46 ASP CA C 13 53.143 . . 1 . . . . 46 ASP CA . 16221 1 202 . 1 1 46 46 ASP CB C 13 40.846 . . 1 . . . . 46 ASP CB . 16221 1 203 . 1 1 46 46 ASP N N 15 123.280 . . 1 . . . . 46 ASP N . 16221 1 204 . 1 1 47 47 THR H H 1 8.308 . . 1 . . . . 47 THR HN . 16221 1 205 . 1 1 47 47 THR HA H 1 4.855 . . 1 . . . . 47 THR HA . 16221 1 206 . 1 1 47 47 THR C C 13 175.144 . . 1 . . . . 47 THR C . 16221 1 207 . 1 1 47 47 THR CA C 13 65.596 . . 1 . . . . 47 THR CA . 16221 1 208 . 1 1 47 47 THR CB C 13 69.540 . . 1 . . . . 47 THR CB . 16221 1 209 . 1 1 47 47 THR N N 15 118.369 . . 1 . . . . 47 THR N . 16221 1 210 . 1 1 48 48 GLY HA2 H 1 4.713 . . 1 . . . . 48 GLY HA1 . 16221 1 211 . 1 1 48 48 GLY HA3 H 1 4.713 . . 1 . . . . 48 GLY HA2 . 16221 1 212 . 1 1 48 48 GLY C C 13 173.817 . . 1 . . . . 48 GLY C . 16221 1 213 . 1 1 49 49 ARG H H 1 8.004 . . 1 . . . . 49 ARG HN . 16221 1 214 . 1 1 49 49 ARG HA H 1 4.661 . . 1 . . . . 49 ARG HA . 16221 1 215 . 1 1 49 49 ARG CA C 13 55.464 . . 1 . . . . 49 ARG CA . 16221 1 216 . 1 1 49 49 ARG CB C 13 32.957 . . 1 . . . . 49 ARG CB . 16221 1 217 . 1 1 49 49 ARG N N 15 117.606 . . 1 . . . . 49 ARG N . 16221 1 218 . 1 1 51 51 ASP C C 13 174.165 . . 1 . . . . 51 ASP C . 16221 1 219 . 1 1 52 52 GLY H H 1 8.809 . . 1 . . . . 52 GLY HN . 16221 1 220 . 1 1 52 52 GLY HA2 H 1 4.726 . . 1 . . . . 52 GLY HA1 . 16221 1 221 . 1 1 52 52 GLY HA3 H 1 4.726 . . 1 . . . . 52 GLY HA2 . 16221 1 222 . 1 1 52 52 GLY C C 13 178.157 . . 1 . . . . 52 GLY C . 16221 1 223 . 1 1 52 52 GLY CA C 13 44.945 . . 1 . . . . 52 GLY CA . 16221 1 224 . 1 1 52 52 GLY N N 15 106.218 . . 1 . . . . 52 GLY N . 16221 1 225 . 1 1 53 53 PHE H H 1 8.900 . . 1 . . . . 53 PHE HN . 16221 1 226 . 1 1 53 53 PHE HA H 1 5.218 . . 1 . . . . 53 PHE HA . 16221 1 227 . 1 1 53 53 PHE C C 13 176.676 . . 1 . . . . 53 PHE C . 16221 1 228 . 1 1 53 53 PHE CA C 13 59.640 . . 1 . . . . 53 PHE CA . 16221 1 229 . 1 1 53 53 PHE CB C 13 38.680 . . 1 . . . . 53 PHE CB . 16221 1 230 . 1 1 53 53 PHE N N 15 116.670 . . 1 . . . . 53 PHE N . 16221 1 231 . 1 1 54 54 LEU H H 1 8.583 . . 1 . . . . 54 LEU HN . 16221 1 232 . 1 1 54 54 LEU HA H 1 4.868 . . 1 . . . . 54 LEU HA . 16221 1 233 . 1 1 54 54 LEU C C 13 177.783 . . 1 . . . . 54 LEU C . 16221 1 234 . 1 1 54 54 LEU CA C 13 54.535 . . 1 . . . . 54 LEU CA . 16221 1 235 . 1 1 54 54 LEU CB C 13 43.785 . . 1 . . . . 54 LEU CB . 16221 1 236 . 1 1 54 54 LEU N N 15 119.935 . . 1 . . . . 54 LEU N . 16221 1 237 . 1 1 55 55 TRP H H 1 9.810 . . 1 . . . . 55 TRP HN . 16221 1 238 . 1 1 55 55 TRP HA H 1 5.620 . . 1 . . . . 55 TRP HA . 16221 1 239 . 1 1 55 55 TRP C C 13 175.775 . . 1 . . . . 55 TRP C . 16221 1 240 . 1 1 55 55 TRP CA C 13 55.928 . . 1 . . . . 55 TRP CA . 16221 1 241 . 1 1 55 55 TRP CB C 13 32.725 . . 1 . . . . 55 TRP CB . 16221 1 242 . 1 1 55 55 TRP N N 15 123.601 . . 1 . . . . 55 TRP N . 16221 1 243 . 1 1 56 56 CYS H H 1 8.530 . . 1 . . . . 56 CYS HN . 16221 1 244 . 1 1 56 56 CYS HA H 1 3.703 . . 1 . . . . 56 CYS HA . 16221 1 245 . 1 1 56 56 CYS C C 13 181.067 . . 1 . . . . 56 CYS C . 16221 1 246 . 1 1 56 56 CYS CA C 13 45.718 . . 1 . . . . 56 CYS CA . 16221 1 247 . 1 1 56 56 CYS CB C 13 35.277 . . 1 . . . . 56 CYS CB . 16221 1 248 . 1 1 56 56 CYS N N 15 110.366 . . 1 . . . . 56 CYS N . 16221 1 249 . 1 1 57 57 SER C C 13 175.066 . . 1 . . . . 57 SER C . 16221 1 250 . 1 1 58 58 THR H H 1 7.846 . . 1 . . . . 58 THR HN . 16221 1 251 . 1 1 58 58 THR HA H 1 4.661 . . 1 . . . . 58 THR HA . 16221 1 252 . 1 1 58 58 THR C C 13 175.195 . . 1 . . . . 58 THR C . 16221 1 253 . 1 1 58 58 THR CA C 13 60.182 . . 1 . . . . 58 THR CA . 16221 1 254 . 1 1 58 58 THR CB C 13 70.700 . . 1 . . . . 58 THR CB . 16221 1 255 . 1 1 58 58 THR N N 15 111.477 . . 1 . . . . 58 THR N . 16221 1 stop_ save_