data_7370 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7370 _Entry.Title ; Backbone 1H and 15N chemical shift assignments of D. crassirhizoma Plastocyanin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-02-08 _Entry.Accession_date 2007-02-08 _Entry.Last_release_date 2007-05-04 _Entry.Original_release_date 2007-05-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Rinske Hulsker . . . 7370 2 Marcellus Ubbink . . . 7370 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'University Leiden' . 7370 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7370 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 95 7370 '1H chemical shifts' 95 7370 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2007-05-04 2007-02-08 original author . 7370 stop_ save_ ############### # Citations # ############### save_fern_Pc _Citation.Sf_category citations _Citation.Sf_framecode fern_Pc _Citation.Entry_ID 7370 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17367139 _Citation.Full_citation . _Citation.Title 'Protonation of a histidine copper ligand in fern plastocyanin' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 129 _Citation.Journal_issue 14 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 4423 _Citation.Page_last 4429 _Citation.Year 2007 _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 Rinske Hulsker . . . 7370 1 2 Annabelle Mery . . . 7370 1 3 Ellen Thomassen . A. . 7370 1 4 Antonio Ranieri . . . 7370 1 5 Marco Sola . . . 7370 1 6 Martin Verbeet . Ph. . 7370 1 7 Takamitsu Kohzuma . . . 7370 1 8 Marcellus Ubbink . . . 7370 1 stop_ save_ save_Ansig _Citation.Sf_category citations _Citation.Sf_framecode Ansig _Citation.Entry_ID 7370 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11200527 _Citation.Full_citation . _Citation.Title 'Ansig for Windows: an interactive computer program for semiautomatic assignment of protein NMR spectra.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 18 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 329 _Citation.Page_last 336 _Citation.Year 2000 _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 M. Helgstrand . . . 7370 2 2 P. Kraulis . . . 7370 2 3 P. Allard . . . 7370 2 4 T. Hard . . . 7370 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7370 _Assembly.ID 1 _Assembly.Name 'Fern plastocyanin' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'free and other bound' _Assembly.Molecular_mass 10776 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID protein 7370 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 plastocyanin 1 $plastocyanin . . yes native no no . . . 7370 1 2 'COPPER (I) ION' 2 $CU1 . . no native no no . . . 7370 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 MET 95 95 SD . 2 . 2 CU1 1 1 CU . . . . . . . . . . 7370 1 2 coordination single . 1 . 1 CYS 87 87 SG . 2 . 2 CU1 1 1 CU . . . . . . . . . . 7370 1 3 coordination single . 1 . 1 HIS 90 90 ND1 . 2 . 2 CU1 1 1 CU . . . . . . . . . . 7370 1 4 coordination single . 1 . 1 HIS 37 37 ND1 . 2 . 2 CU1 1 1 CU . . . . . . . . . . 7370 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_plastocyanin _Entity.Sf_category entity _Entity.Sf_framecode plastocyanin _Entity.Entry_ID 7370 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name plastocyanin _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 ; AKVEVGDEVGNFKFYPDSIT VSAGEAVEFTLVGETGHNIV FDIPAGAPGTVASELKAASM DENDLLSEDEPSFKAKVSTP GTYTFYCTPHKSANMKGTLT VK ; _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 102 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID plastocyanin . 7370 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 7370 1 2 . LYS . 7370 1 3 . VAL . 7370 1 4 . GLU . 7370 1 5 . VAL . 7370 1 6 . GLY . 7370 1 7 . ASP . 7370 1 8 . GLU . 7370 1 9 . VAL . 7370 1 10 . GLY . 7370 1 11 . ASN . 7370 1 12 . PHE . 7370 1 13 . LYS . 7370 1 14 . PHE . 7370 1 15 . TYR . 7370 1 16 . PRO . 7370 1 17 . ASP . 7370 1 18 . SER . 7370 1 19 . ILE . 7370 1 20 . THR . 7370 1 21 . VAL . 7370 1 22 . SER . 7370 1 23 . ALA . 7370 1 24 . GLY . 7370 1 25 . GLU . 7370 1 26 . ALA . 7370 1 27 . VAL . 7370 1 28 . GLU . 7370 1 29 . PHE . 7370 1 30 . THR . 7370 1 31 . LEU . 7370 1 32 . VAL . 7370 1 33 . GLY . 7370 1 34 . GLU . 7370 1 35 . THR . 7370 1 36 . GLY . 7370 1 37 . HIS . 7370 1 38 . ASN . 7370 1 39 . ILE . 7370 1 40 . VAL . 7370 1 41 . PHE . 7370 1 42 . ASP . 7370 1 43 . ILE . 7370 1 44 . PRO . 7370 1 45 . ALA . 7370 1 46 . GLY . 7370 1 47 . ALA . 7370 1 48 . PRO . 7370 1 49 . GLY . 7370 1 50 . THR . 7370 1 51 . VAL . 7370 1 52 . ALA . 7370 1 53 . SER . 7370 1 54 . GLU . 7370 1 55 . LEU . 7370 1 56 . LYS . 7370 1 57 . ALA . 7370 1 58 . ALA . 7370 1 59 . SER . 7370 1 60 . MET . 7370 1 61 . ASP . 7370 1 62 . GLU . 7370 1 63 . ASN . 7370 1 64 . ASP . 7370 1 65 . LEU . 7370 1 66 . LEU . 7370 1 67 . SER . 7370 1 68 . GLU . 7370 1 69 . ASP . 7370 1 70 . GLU . 7370 1 71 . PRO . 7370 1 72 . SER . 7370 1 73 . PHE . 7370 1 74 . LYS . 7370 1 75 . ALA . 7370 1 76 . LYS . 7370 1 77 . VAL . 7370 1 78 . SER . 7370 1 79 . THR . 7370 1 80 . PRO . 7370 1 81 . GLY . 7370 1 82 . THR . 7370 1 83 . TYR . 7370 1 84 . THR . 7370 1 85 . PHE . 7370 1 86 . TYR . 7370 1 87 . CYS . 7370 1 88 . THR . 7370 1 89 . PRO . 7370 1 90 . HIS . 7370 1 91 . LYS . 7370 1 92 . SER . 7370 1 93 . ALA . 7370 1 94 . ASN . 7370 1 95 . MET . 7370 1 96 . LYS . 7370 1 97 . GLY . 7370 1 98 . THR . 7370 1 99 . LEU . 7370 1 100 . THR . 7370 1 101 . VAL . 7370 1 102 . LYS . 7370 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 7370 1 . LYS 2 2 7370 1 . VAL 3 3 7370 1 . GLU 4 4 7370 1 . VAL 5 5 7370 1 . GLY 6 6 7370 1 . ASP 7 7 7370 1 . GLU 8 8 7370 1 . VAL 9 9 7370 1 . GLY 10 10 7370 1 . ASN 11 11 7370 1 . PHE 12 12 7370 1 . LYS 13 13 7370 1 . PHE 14 14 7370 1 . TYR 15 15 7370 1 . PRO 16 16 7370 1 . ASP 17 17 7370 1 . SER 18 18 7370 1 . ILE 19 19 7370 1 . THR 20 20 7370 1 . VAL 21 21 7370 1 . SER 22 22 7370 1 . ALA 23 23 7370 1 . GLY 24 24 7370 1 . GLU 25 25 7370 1 . ALA 26 26 7370 1 . VAL 27 27 7370 1 . GLU 28 28 7370 1 . PHE 29 29 7370 1 . THR 30 30 7370 1 . LEU 31 31 7370 1 . VAL 32 32 7370 1 . GLY 33 33 7370 1 . GLU 34 34 7370 1 . THR 35 35 7370 1 . GLY 36 36 7370 1 . HIS 37 37 7370 1 . ASN 38 38 7370 1 . ILE 39 39 7370 1 . VAL 40 40 7370 1 . PHE 41 41 7370 1 . ASP 42 42 7370 1 . ILE 43 43 7370 1 . PRO 44 44 7370 1 . ALA 45 45 7370 1 . GLY 46 46 7370 1 . ALA 47 47 7370 1 . PRO 48 48 7370 1 . GLY 49 49 7370 1 . THR 50 50 7370 1 . VAL 51 51 7370 1 . ALA 52 52 7370 1 . SER 53 53 7370 1 . GLU 54 54 7370 1 . LEU 55 55 7370 1 . LYS 56 56 7370 1 . ALA 57 57 7370 1 . ALA 58 58 7370 1 . SER 59 59 7370 1 . MET 60 60 7370 1 . ASP 61 61 7370 1 . GLU 62 62 7370 1 . ASN 63 63 7370 1 . ASP 64 64 7370 1 . LEU 65 65 7370 1 . LEU 66 66 7370 1 . SER 67 67 7370 1 . GLU 68 68 7370 1 . ASP 69 69 7370 1 . GLU 70 70 7370 1 . PRO 71 71 7370 1 . SER 72 72 7370 1 . PHE 73 73 7370 1 . LYS 74 74 7370 1 . ALA 75 75 7370 1 . LYS 76 76 7370 1 . VAL 77 77 7370 1 . SER 78 78 7370 1 . THR 79 79 7370 1 . PRO 80 80 7370 1 . GLY 81 81 7370 1 . THR 82 82 7370 1 . TYR 83 83 7370 1 . THR 84 84 7370 1 . PHE 85 85 7370 1 . TYR 86 86 7370 1 . CYS 87 87 7370 1 . THR 88 88 7370 1 . PRO 89 89 7370 1 . HIS 90 90 7370 1 . LYS 91 91 7370 1 . SER 92 92 7370 1 . ALA 93 93 7370 1 . ASN 94 94 7370 1 . MET 95 95 7370 1 . LYS 96 96 7370 1 . GLY 97 97 7370 1 . THR 98 98 7370 1 . LEU 99 99 7370 1 . THR 100 100 7370 1 . VAL 101 101 7370 1 . LYS 102 102 7370 1 stop_ save_ save_CU1 _Entity.Sf_category entity _Entity.Sf_framecode CU1 _Entity.Entry_ID 7370 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CU1 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CU1 _Entity.Nonpolymer_comp_label $chem_comp_CU1 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CU1 . 7370 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 7370 _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 $plastocyanin . . . no organism fern . . Eukaryota Viridiplantae Dryopteris crassirhizoma . . . . . . . . . . . . . . . . . . . . . 7370 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 7370 _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 $plastocyanin . 'recombinant technology' . 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pETDPc pET28c Novagen . . . . 7370 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CU1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CU1 _Chem_comp.Entry_ID 7370 _Chem_comp.ID CU1 _Chem_comp.Provenance . _Chem_comp.Name 'COPPER (I) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CU1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CU1 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Cu _Chem_comp.Formula_weight 63.546 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 14 12:54:33 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Cu+] SMILES ACDLabs 10.04 7370 CU1 [Cu+] SMILES CACTVS 3.341 7370 CU1 [Cu+] SMILES 'OpenEye OEToolkits' 1.5.0 7370 CU1 [Cu+] SMILES_CANONICAL CACTVS 3.341 7370 CU1 [Cu+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7370 CU1 InChI=1S/Cu/q+1 InChI InChI 1.03 7370 CU1 VMQMZMRVKUZKQL-UHFFFAOYSA-N InChIKey InChI 1.03 7370 CU1 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID copper(1+) 'SYSTEMATIC NAME' ACDLabs 10.04 7370 CU1 'copper(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7370 CU1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CU . CU . . CU . . N 1 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 7370 CU1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7370 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 plastocyanin '[U-15N; U-13C]' . . 1 $plastocyanin . . 1 . . mM 0.05 . . . 7370 1 2 'sodium phosphate' . . . . . . . 10 . . mM . . . . 7370 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7370 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 0.2 mM 7370 1 pH 6.5 0.05 pH 7370 1 temperature 300 0.1 K 7370 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 7370 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 7370 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Acquisition 7370 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 7370 _Software.ID 2 _Software.Name AZARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID freeware . www.bio.cam.ac.uk/azara/ 7370 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing 7370 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 7370 _Software.ID 3 _Software.Name Ansig-for-Windows _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID freeware . www.ocms.ox.ac.uk/docs/ansig/ansig.html 7370 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Assignment 7370 3 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $Ansig 7370 3 stop_ save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 7370 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 1H15N_HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7370 1 2 HNCACB no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7370 1 3 HNCO no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7370 1 4 HN(CA)CO no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7370 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7370 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.704 internal direct 1.000000000 . . . . . . . . . 7370 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 7370 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7370 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 isotropic 7370 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 2 2 LYS H H 1 8.602 0.01 . 1 . . . . 2 LYS H . 7370 1 2 . 1 1 2 2 LYS N N 15 123.013 0.1 . 1 . . . . 2 LYS N . 7370 1 3 . 1 1 3 3 VAL H H 1 8.537 0.01 . 1 . . . . 3 VAL H . 7370 1 4 . 1 1 3 3 VAL N N 15 125.376 0.1 . 1 . . . . 3 VAL N . 7370 1 5 . 1 1 4 4 GLU H H 1 9.176 0.01 . 1 . . . . 4 GLU H . 7370 1 6 . 1 1 4 4 GLU N N 15 126.507 0.1 . 1 . . . . 4 GLU N . 7370 1 7 . 1 1 5 5 VAL H H 1 8.941 0.01 . 1 . . . . 5 VAL H . 7370 1 8 . 1 1 5 5 VAL N N 15 125.475 0.1 . 1 . . . . 5 VAL N . 7370 1 9 . 1 1 6 6 GLY H H 1 7.791 0.01 . 1 . . . . 6 GLY H . 7370 1 10 . 1 1 6 6 GLY N N 15 111.988 0.1 . 1 . . . . 6 GLY N . 7370 1 11 . 1 1 7 7 ASP H H 1 7.175 0.01 . 1 . . . . 7 ASP H . 7370 1 12 . 1 1 7 7 ASP N N 15 109.778 0.1 . 1 . . . . 7 ASP N . 7370 1 13 . 1 1 8 8 GLU H H 1 8.781 0.01 . 1 . . . . 8 GLU H . 7370 1 14 . 1 1 8 8 GLU N N 15 116.260 0.1 . 1 . . . . 8 GLU N . 7370 1 15 . 1 1 9 9 VAL H H 1 7.397 0.01 . 1 . . . . 9 VAL H . 7370 1 16 . 1 1 9 9 VAL N N 15 113.077 0.1 . 1 . . . . 9 VAL N . 7370 1 17 . 1 1 10 10 GLY H H 1 7.735 0.01 . 1 . . . . 10 GLY H . 7370 1 18 . 1 1 10 10 GLY N N 15 108.387 0.1 . 1 . . . . 10 GLY N . 7370 1 19 . 1 1 11 11 ASN H H 1 9.047 0.01 . 1 . . . . 11 ASN H . 7370 1 20 . 1 1 11 11 ASN N N 15 118.958 0.1 . 1 . . . . 11 ASN N . 7370 1 21 . 1 1 12 12 PHE H H 1 8.508 0.01 . 1 . . . . 12 PHE H . 7370 1 22 . 1 1 12 12 PHE N N 15 125.012 0.1 . 1 . . . . 12 PHE N . 7370 1 23 . 1 1 13 13 LYS H H 1 6.38 0.01 . 1 . . . . 13 LYS H . 7370 1 24 . 1 1 13 13 LYS N N 15 117.141 0.1 . 1 . . . . 13 LYS N . 7370 1 25 . 1 1 14 14 PHE H H 1 8.281 0.01 . 1 . . . . 14 PHE H . 7370 1 26 . 1 1 14 14 PHE N N 15 119.300 0.1 . 1 . . . . 14 PHE N . 7370 1 27 . 1 1 15 15 TYR H H 1 9.338 0.01 . 1 . . . . 15 TYR H . 7370 1 28 . 1 1 15 15 TYR N N 15 118.330 0.1 . 1 . . . . 15 TYR N . 7370 1 29 . 1 1 17 17 ASP H H 1 7.786 0.01 . 1 . . . . 17 ASP H . 7370 1 30 . 1 1 17 17 ASP N N 15 110.377 0.1 . 1 . . . . 17 ASP N . 7370 1 31 . 1 1 18 18 SER H H 1 7.139 0.01 . 1 . . . . 18 SER H . 7370 1 32 . 1 1 18 18 SER N N 15 114.458 0.1 . 1 . . . . 18 SER N . 7370 1 33 . 1 1 19 19 ILE H H 1 8.608 0.01 . 1 . . . . 19 ILE H . 7370 1 34 . 1 1 19 19 ILE N N 15 125.310 0.1 . 1 . . . . 19 ILE N . 7370 1 35 . 1 1 20 20 THR H H 1 8.466 0.01 . 1 . . . . 20 THR H . 7370 1 36 . 1 1 20 20 THR N N 15 124.513 0.1 . 1 . . . . 20 THR N . 7370 1 37 . 1 1 21 21 VAL H H 1 9.066 0.01 . 1 . . . . 21 VAL H . 7370 1 38 . 1 1 21 21 VAL N N 15 119.163 0.1 . 1 . . . . 21 VAL N . 7370 1 39 . 1 1 22 22 SER H H 1 8.073 0.01 . 1 . . . . 22 SER H . 7370 1 40 . 1 1 22 22 SER N N 15 116.087 0.1 . 1 . . . . 22 SER N . 7370 1 41 . 1 1 23 23 ALA H H 1 8.657 0.01 . 1 . . . . 23 ALA H . 7370 1 42 . 1 1 23 23 ALA N N 15 125.384 0.1 . 1 . . . . 23 ALA N . 7370 1 43 . 1 1 24 24 GLY H H 1 8.747 0.01 . 1 . . . . 24 GLY H . 7370 1 44 . 1 1 24 24 GLY N N 15 112.943 0.1 . 1 . . . . 24 GLY N . 7370 1 45 . 1 1 25 25 GLU H H 1 8.116 0.01 . 1 . . . . 25 GLU H . 7370 1 46 . 1 1 25 25 GLU N N 15 123.106 0.1 . 1 . . . . 25 GLU N . 7370 1 47 . 1 1 26 26 ALA H H 1 8.497 0.01 . 1 . . . . 26 ALA H . 7370 1 48 . 1 1 26 26 ALA N N 15 127.440 0.1 . 1 . . . . 26 ALA N . 7370 1 49 . 1 1 27 27 VAL H H 1 8.862 0.01 . 1 . . . . 27 VAL H . 7370 1 50 . 1 1 27 27 VAL N N 15 121.845 0.1 . 1 . . . . 27 VAL N . 7370 1 51 . 1 1 28 28 GLU H H 1 8.449 0.01 . 1 . . . . 28 GLU H . 7370 1 52 . 1 1 28 28 GLU N N 15 126.497 0.1 . 1 . . . . 28 GLU N . 7370 1 53 . 1 1 29 29 PHE H H 1 9.379 0.01 . 1 . . . . 29 PHE H . 7370 1 54 . 1 1 29 29 PHE N N 15 127.468 0.1 . 1 . . . . 29 PHE N . 7370 1 55 . 1 1 30 30 THR H H 1 8.812 0.01 . 1 . . . . 30 THR H . 7370 1 56 . 1 1 30 30 THR N N 15 118.141 0.1 . 1 . . . . 30 THR N . 7370 1 57 . 1 1 31 31 LEU H H 1 9.252 0.01 . 1 . . . . 31 LEU H . 7370 1 58 . 1 1 31 31 LEU N N 15 129.938 0.1 . 1 . . . . 31 LEU N . 7370 1 59 . 1 1 32 32 VAL H H 1 8.74 0.01 . 1 . . . . 32 VAL H . 7370 1 60 . 1 1 32 32 VAL N N 15 130.266 0.1 . 1 . . . . 32 VAL N . 7370 1 61 . 1 1 33 33 GLY H H 1 8.289 0.01 . 1 . . . . 33 GLY H . 7370 1 62 . 1 1 33 33 GLY N N 15 112.151 0.1 . 1 . . . . 33 GLY N . 7370 1 63 . 1 1 34 34 GLU H H 1 7.97 0.01 . 1 . . . . 34 GLU H . 7370 1 64 . 1 1 34 34 GLU N N 15 113.881 0.1 . 1 . . . . 34 GLU N . 7370 1 65 . 1 1 35 35 THR H H 1 7.815 0.01 . 1 . . . . 35 THR H . 7370 1 66 . 1 1 35 35 THR N N 15 119.095 0.1 . 1 . . . . 35 THR N . 7370 1 67 . 1 1 36 36 GLY H H 1 8.189 0.01 . 1 . . . . 36 GLY H . 7370 1 68 . 1 1 36 36 GLY N N 15 111.062 0.1 . 1 . . . . 36 GLY N . 7370 1 69 . 1 1 37 37 HIS H H 1 6.176 0.01 . 1 . . . . 37 HIS H . 7370 1 70 . 1 1 37 37 HIS N N 15 117.243 0.1 . 1 . . . . 37 HIS N . 7370 1 71 . 1 1 38 38 ASN H H 1 10.378 0.01 . 1 . . . . 38 ASN H . 7370 1 72 . 1 1 38 38 ASN N N 15 123.951 0.1 . 1 . . . . 38 ASN N . 7370 1 73 . 1 1 39 39 ILE H H 1 5.998 0.01 . 1 . . . . 39 ILE H . 7370 1 74 . 1 1 39 39 ILE N N 15 112.582 0.1 . 1 . . . . 39 ILE N . 7370 1 75 . 1 1 40 40 VAL H H 1 8.607 0.01 . 1 . . . . 40 VAL H . 7370 1 76 . 1 1 40 40 VAL N N 15 125.166 0.1 . 1 . . . . 40 VAL N . 7370 1 77 . 1 1 41 41 PHE H H 1 8.023 0.01 . 1 . . . . 41 PHE H . 7370 1 78 . 1 1 41 41 PHE N N 15 121.638 0.1 . 1 . . . . 41 PHE N . 7370 1 79 . 1 1 42 42 ASP H H 1 8.777 0.01 . 1 . . . . 42 ASP H . 7370 1 80 . 1 1 42 42 ASP N N 15 121.863 0.1 . 1 . . . . 42 ASP N . 7370 1 81 . 1 1 43 43 ILE H H 1 8.568 0.01 . 1 . . . . 43 ILE H . 7370 1 82 . 1 1 43 43 ILE N N 15 123.923 0.1 . 1 . . . . 43 ILE N . 7370 1 83 . 1 1 45 45 ALA H H 1 8.602 0.01 . 1 . . . . 45 ALA H . 7370 1 84 . 1 1 45 45 ALA N N 15 126.517 0.1 . 1 . . . . 45 ALA N . 7370 1 85 . 1 1 46 46 GLY H H 1 8.751 0.01 . 1 . . . . 46 GLY H . 7370 1 86 . 1 1 46 46 GLY N N 15 109.931 0.1 . 1 . . . . 46 GLY N . 7370 1 87 . 1 1 47 47 ALA H H 1 7.432 0.01 . 1 . . . . 47 ALA H . 7370 1 88 . 1 1 47 47 ALA N N 15 123.059 0.1 . 1 . . . . 47 ALA N . 7370 1 89 . 1 1 49 49 GLY H H 1 8.864 0.01 . 1 . . . . 49 GLY H . 7370 1 90 . 1 1 49 49 GLY N N 15 110.658 0.1 . 1 . . . . 49 GLY N . 7370 1 91 . 1 1 50 50 THR H H 1 8.022 0.01 . 1 . . . . 50 THR H . 7370 1 92 . 1 1 50 50 THR N N 15 111.834 0.1 . 1 . . . . 50 THR N . 7370 1 93 . 1 1 51 51 VAL H H 1 6.927 0.01 . 1 . . . . 51 VAL H . 7370 1 94 . 1 1 51 51 VAL N N 15 123.744 0.1 . 1 . . . . 51 VAL N . 7370 1 95 . 1 1 52 52 ALA H H 1 8.217 0.01 . 1 . . . . 52 ALA H . 7370 1 96 . 1 1 52 52 ALA N N 15 121.648 0.1 . 1 . . . . 52 ALA N . 7370 1 97 . 1 1 53 53 SER H H 1 8.151 0.01 . 1 . . . . 53 SER H . 7370 1 98 . 1 1 53 53 SER N N 15 111.567 0.1 . 1 . . . . 53 SER N . 7370 1 99 . 1 1 54 54 GLU H H 1 7.655 0.01 . 1 . . . . 54 GLU H . 7370 1 100 . 1 1 54 54 GLU N N 15 124.614 0.1 . 1 . . . . 54 GLU N . 7370 1 101 . 1 1 55 55 LEU H H 1 8.352 0.01 . 1 . . . . 55 LEU H . 7370 1 102 . 1 1 55 55 LEU N N 15 119.620 0.1 . 1 . . . . 55 LEU N . 7370 1 103 . 1 1 56 56 LYS H H 1 8.105 0.01 . 1 . . . . 56 LYS H . 7370 1 104 . 1 1 56 56 LYS N N 15 121.472 0.1 . 1 . . . . 56 LYS N . 7370 1 105 . 1 1 57 57 ALA H H 1 7.725 0.01 . 1 . . . . 57 ALA H . 7370 1 106 . 1 1 57 57 ALA N N 15 120.516 0.1 . 1 . . . . 57 ALA N . 7370 1 107 . 1 1 58 58 ALA H H 1 7.166 0.01 . 1 . . . . 58 ALA H . 7370 1 108 . 1 1 58 58 ALA N N 15 120.976 0.1 . 1 . . . . 58 ALA N . 7370 1 109 . 1 1 59 59 SER H H 1 7.086 0.01 . 1 . . . . 59 SER H . 7370 1 110 . 1 1 59 59 SER N N 15 107.932 0.1 . 1 . . . . 59 SER N . 7370 1 111 . 1 1 60 60 MET H H 1 8.545 0.01 . 1 . . . . 60 MET H . 7370 1 112 . 1 1 60 60 MET N N 15 123.473 0.1 . 1 . . . . 60 MET N . 7370 1 113 . 1 1 61 61 ASP H H 1 8.471 0.01 . 1 . . . . 61 ASP H . 7370 1 114 . 1 1 61 61 ASP N N 15 120.239 0.1 . 1 . . . . 61 ASP N . 7370 1 115 . 1 1 62 62 GLU H H 1 8.367 0.01 . 1 . . . . 62 GLU H . 7370 1 116 . 1 1 62 62 GLU N N 15 122.728 0.1 . 1 . . . . 62 GLU N . 7370 1 117 . 1 1 63 63 ASN H H 1 8.481 0.01 . 1 . . . . 63 ASN H . 7370 1 118 . 1 1 63 63 ASN N N 15 114.163 0.1 . 1 . . . . 63 ASN N . 7370 1 119 . 1 1 64 64 ASP H H 1 7.65 0.01 . 1 . . . . 64 ASP H . 7370 1 120 . 1 1 64 64 ASP N N 15 121.815 0.1 . 1 . . . . 64 ASP N . 7370 1 121 . 1 1 65 65 LEU H H 1 7.986 0.01 . 1 . . . . 65 LEU H . 7370 1 122 . 1 1 65 65 LEU N N 15 118.377 0.1 . 1 . . . . 65 LEU N . 7370 1 123 . 1 1 66 66 LEU H H 1 8.891 0.01 . 1 . . . . 66 LEU H . 7370 1 124 . 1 1 66 66 LEU N N 15 121.722 0.1 . 1 . . . . 66 LEU N . 7370 1 125 . 1 1 67 67 SER H H 1 7.97 0.01 . 1 . . . . 67 SER H . 7370 1 126 . 1 1 67 67 SER N N 15 115.484 0.1 . 1 . . . . 67 SER N . 7370 1 127 . 1 1 68 68 GLU H H 1 8.67 0.01 . 1 . . . . 68 GLU H . 7370 1 128 . 1 1 68 68 GLU N N 15 117.979 0.1 . 1 . . . . 68 GLU N . 7370 1 129 . 1 1 69 69 ASP H H 1 7.723 0.01 . 1 . . . . 69 ASP H . 7370 1 130 . 1 1 69 69 ASP N N 15 114.806 0.1 . 1 . . . . 69 ASP N . 7370 1 131 . 1 1 70 70 GLU H H 1 7.221 0.01 . 1 . . . . 70 GLU H . 7370 1 132 . 1 1 70 70 GLU N N 15 119.705 0.1 . 1 . . . . 70 GLU N . 7370 1 133 . 1 1 72 72 SER H H 1 7.846 0.01 . 1 . . . . 72 SER H . 7370 1 134 . 1 1 72 72 SER N N 15 113.749 0.1 . 1 . . . . 72 SER N . 7370 1 135 . 1 1 73 73 PHE H H 1 8.986 0.01 . 1 . . . . 73 PHE H . 7370 1 136 . 1 1 73 73 PHE N N 15 124.938 0.1 . 1 . . . . 73 PHE N . 7370 1 137 . 1 1 74 74 LYS H H 1 7.54 0.01 . 1 . . . . 74 LYS H . 7370 1 138 . 1 1 74 74 LYS N N 15 127.183 0.1 . 1 . . . . 74 LYS N . 7370 1 139 . 1 1 75 75 ALA H H 1 8.729 0.01 . 1 . . . . 75 ALA H . 7370 1 140 . 1 1 75 75 ALA N N 15 125.605 0.1 . 1 . . . . 75 ALA N . 7370 1 141 . 1 1 76 76 LYS H H 1 8.361 0.01 . 1 . . . . 76 LYS H . 7370 1 142 . 1 1 76 76 LYS N N 15 122.270 0.1 . 1 . . . . 76 LYS N . 7370 1 143 . 1 1 77 77 VAL H H 1 8.8 0.01 . 1 . . . . 77 VAL H . 7370 1 144 . 1 1 77 77 VAL N N 15 128.000 0.1 . 1 . . . . 77 VAL N . 7370 1 145 . 1 1 78 78 SER H H 1 9.262 0.01 . 1 . . . . 78 SER H . 7370 1 146 . 1 1 78 78 SER N N 15 122.661 0.1 . 1 . . . . 78 SER N . 7370 1 147 . 1 1 79 79 THR H H 1 8.096 0.01 . 1 . . . . 79 THR H . 7370 1 148 . 1 1 79 79 THR N N 15 123.249 0.1 . 1 . . . . 79 THR N . 7370 1 149 . 1 1 81 81 GLY H H 1 8.575 0.01 . 1 . . . . 81 GLY H . 7370 1 150 . 1 1 81 81 GLY N N 15 110.060 0.1 . 1 . . . . 81 GLY N . 7370 1 151 . 1 1 82 82 THR H H 1 7.631 0.01 . 1 . . . . 82 THR H . 7370 1 152 . 1 1 82 82 THR N N 15 114.907 0.1 . 1 . . . . 82 THR N . 7370 1 153 . 1 1 83 83 TYR H H 1 9.617 0.01 . 1 . . . . 83 TYR H . 7370 1 154 . 1 1 83 83 TYR N N 15 127.823 0.1 . 1 . . . . 83 TYR N . 7370 1 155 . 1 1 84 84 THR H H 1 9.437 0.01 . 1 . . . . 84 THR H . 7370 1 156 . 1 1 84 84 THR N N 15 115.794 0.1 . 1 . . . . 84 THR N . 7370 1 157 . 1 1 85 85 PHE H H 1 7.966 0.01 . 1 . . . . 85 PHE H . 7370 1 158 . 1 1 85 85 PHE N N 15 118.681 0.1 . 1 . . . . 85 PHE N . 7370 1 159 . 1 1 86 86 TYR H H 1 9.026 0.01 . 1 . . . . 86 TYR H . 7370 1 160 . 1 1 86 86 TYR N N 15 117.404 0.1 . 1 . . . . 86 TYR N . 7370 1 161 . 1 1 87 87 CYS H H 1 7.39 0.01 . 1 . . . . 87 CYS H . 7370 1 162 . 1 1 87 87 CYS N N 15 122.197 0.1 . 1 . . . . 87 CYS N . 7370 1 163 . 1 1 88 88 THR H H 1 9.289 0.01 . 1 . . . . 88 THR H . 7370 1 164 . 1 1 88 88 THR N N 15 123.948 0.1 . 1 . . . . 88 THR N . 7370 1 165 . 1 1 90 90 HIS H H 1 7.777 0.01 . 1 . . . . 90 HIS H . 7370 1 166 . 1 1 90 90 HIS N N 15 116.316 0.1 . 1 . . . . 90 HIS N . 7370 1 167 . 1 1 91 91 LYS H H 1 7.835 0.01 . 1 . . . . 91 LYS H . 7370 1 168 . 1 1 91 91 LYS N N 15 128.642 0.1 . 1 . . . . 91 LYS N . 7370 1 169 . 1 1 92 92 SER H H 1 8.859 0.01 . 1 . . . . 92 SER H . 7370 1 170 . 1 1 92 92 SER N N 15 113.942 0.1 . 1 . . . . 92 SER N . 7370 1 171 . 1 1 93 93 ALA H H 1 7.479 0.01 . 1 . . . . 93 ALA H . 7370 1 172 . 1 1 93 93 ALA N N 15 124.214 0.1 . 1 . . . . 93 ALA N . 7370 1 173 . 1 1 94 94 ASN H H 1 8.146 0.01 . 1 . . . . 94 ASN H . 7370 1 174 . 1 1 94 94 ASN N N 15 113.231 0.1 . 1 . . . . 94 ASN N . 7370 1 175 . 1 1 95 95 MET H H 1 7.235 0.01 . 1 . . . . 95 MET H . 7370 1 176 . 1 1 95 95 MET N N 15 119.335 0.1 . 1 . . . . 95 MET N . 7370 1 177 . 1 1 96 96 LYS H H 1 7.409 0.01 . 1 . . . . 96 LYS H . 7370 1 178 . 1 1 96 96 LYS N N 15 125.827 0.1 . 1 . . . . 96 LYS N . 7370 1 179 . 1 1 97 97 GLY H H 1 8.051 0.01 . 1 . . . . 97 GLY H . 7370 1 180 . 1 1 97 97 GLY N N 15 110.438 0.1 . 1 . . . . 97 GLY N . 7370 1 181 . 1 1 98 98 THR H H 1 8.104 0.01 . 1 . . . . 98 THR H . 7370 1 182 . 1 1 98 98 THR N N 15 113.617 0.1 . 1 . . . . 98 THR N . 7370 1 183 . 1 1 99 99 LEU H H 1 9.631 0.01 . 1 . . . . 99 LEU H . 7370 1 184 . 1 1 99 99 LEU N N 15 128.793 0.1 . 1 . . . . 99 LEU N . 7370 1 185 . 1 1 100 100 THR H H 1 9.368 0.01 . 1 . . . . 100 THR H . 7370 1 186 . 1 1 100 100 THR N N 15 125.808 0.1 . 1 . . . . 100 THR N . 7370 1 187 . 1 1 101 101 VAL H H 1 9.278 0.01 . 1 . . . . 101 VAL H . 7370 1 188 . 1 1 101 101 VAL N N 15 128.464 0.1 . 1 . . . . 101 VAL N . 7370 1 189 . 1 1 102 102 LYS H H 1 8.791 0.01 . 1 . . . . 102 LYS H . 7370 1 190 . 1 1 102 102 LYS N N 15 133.268 0.1 . 1 . . . . 102 LYS N . 7370 1 stop_ save_