data_6733 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6733 _Entry.Title ; The structure of human CD23 and its interactions with IgE and CD21 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-07-19 _Entry.Accession_date 2005-07-19 _Entry.Last_release_date 2005-10-18 _Entry.Original_release_date 2005-10-18 _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 Richard Hibbert . G. . 6733 2 Peter Teriete . . . 6733 3 James McDonnell . M. . 6733 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6733 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 122 6733 '1H chemical shifts' 129 6733 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 . . 2005-10-18 2005-07-19 original author . 6733 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6732 derCD23 6733 BMRB 6734 'derCD23 complex with CD21' 6733 BMRB 6735 'derCD23 complex with IgE' 6733 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6733 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16172256 _Citation.Full_citation . _Citation.Title 'The structure of human CD23 and its interactions with IgE and CD21' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Exp. Med.' _Citation.Journal_name_full . _Citation.Journal_volume 202 _Citation.Journal_issue 6 _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 751 _Citation.Page_last 760 _Citation.Year 2005 _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 Richard Hibbert . G. . 6733 1 2 Peter Teriete . . . 6733 1 3 Gabrielle Grundy . J. . 6733 1 4 Rebecca Beavil . L. . 6733 1 5 Rajko Reljic . . . 6733 1 6 V. Holers . Michael . 6733 1 7 Jonathan Hannan . P. . 6733 1 8 Brian Sutton . J. . 6733 1 9 Hannah Gould . J. . 6733 1 10 James McDonnell . M. . 6733 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6733 _Assembly.ID 1 _Assembly.Name derCD23 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass 16000 _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 6733 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 derCD23 1 $derCD23 . . yes native yes no . . "'A' conformation" 6733 1 2 'CALCIUM (II) ION' 2 $CA . . no native no no . . . 6733 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_derCD23 _Entity.Sf_category entity _Entity.Sf_framecode derCD23 _Entity.Entry_ID 6733 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name derCD23 _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 ; SGFVCNTCPEKWINFQRKCY YFGKGTKQWVHARYACDDME GQLVSIHSPEEQDFLTKHAS HTGSWIGLRNLDLKGEFIWV DGSHVDYSNWAPGEPTSRSQ GEDCVMMRGSGRWNDAFCDR KLGAWVCDRLATCTPPASEG SAE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 143 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide 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_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 . SER . 6733 1 2 . GLY . 6733 1 3 . PHE . 6733 1 4 . VAL . 6733 1 5 . CYS . 6733 1 6 . ASN . 6733 1 7 . THR . 6733 1 8 . CYS . 6733 1 9 . PRO . 6733 1 10 . GLU . 6733 1 11 . LYS . 6733 1 12 . TRP . 6733 1 13 . ILE . 6733 1 14 . ASN . 6733 1 15 . PHE . 6733 1 16 . GLN . 6733 1 17 . ARG . 6733 1 18 . LYS . 6733 1 19 . CYS . 6733 1 20 . TYR . 6733 1 21 . TYR . 6733 1 22 . PHE . 6733 1 23 . GLY . 6733 1 24 . LYS . 6733 1 25 . GLY . 6733 1 26 . THR . 6733 1 27 . LYS . 6733 1 28 . GLN . 6733 1 29 . TRP . 6733 1 30 . VAL . 6733 1 31 . HIS . 6733 1 32 . ALA . 6733 1 33 . ARG . 6733 1 34 . TYR . 6733 1 35 . ALA . 6733 1 36 . CYS . 6733 1 37 . ASP . 6733 1 38 . ASP . 6733 1 39 . MET . 6733 1 40 . GLU . 6733 1 41 . GLY . 6733 1 42 . GLN . 6733 1 43 . LEU . 6733 1 44 . VAL . 6733 1 45 . SER . 6733 1 46 . ILE . 6733 1 47 . HIS . 6733 1 48 . SER . 6733 1 49 . PRO . 6733 1 50 . GLU . 6733 1 51 . GLU . 6733 1 52 . GLN . 6733 1 53 . ASP . 6733 1 54 . PHE . 6733 1 55 . LEU . 6733 1 56 . THR . 6733 1 57 . LYS . 6733 1 58 . HIS . 6733 1 59 . ALA . 6733 1 60 . SER . 6733 1 61 . HIS . 6733 1 62 . THR . 6733 1 63 . GLY . 6733 1 64 . SER . 6733 1 65 . TRP . 6733 1 66 . ILE . 6733 1 67 . GLY . 6733 1 68 . LEU . 6733 1 69 . ARG . 6733 1 70 . ASN . 6733 1 71 . LEU . 6733 1 72 . ASP . 6733 1 73 . LEU . 6733 1 74 . LYS . 6733 1 75 . GLY . 6733 1 76 . GLU . 6733 1 77 . PHE . 6733 1 78 . ILE . 6733 1 79 . TRP . 6733 1 80 . VAL . 6733 1 81 . ASP . 6733 1 82 . GLY . 6733 1 83 . SER . 6733 1 84 . HIS . 6733 1 85 . VAL . 6733 1 86 . ASP . 6733 1 87 . TYR . 6733 1 88 . SER . 6733 1 89 . ASN . 6733 1 90 . TRP . 6733 1 91 . ALA . 6733 1 92 . PRO . 6733 1 93 . GLY . 6733 1 94 . GLU . 6733 1 95 . PRO . 6733 1 96 . THR . 6733 1 97 . SER . 6733 1 98 . ARG . 6733 1 99 . SER . 6733 1 100 . GLN . 6733 1 101 . GLY . 6733 1 102 . GLU . 6733 1 103 . ASP . 6733 1 104 . CYS . 6733 1 105 . VAL . 6733 1 106 . MET . 6733 1 107 . MET . 6733 1 108 . ARG . 6733 1 109 . GLY . 6733 1 110 . SER . 6733 1 111 . GLY . 6733 1 112 . ARG . 6733 1 113 . TRP . 6733 1 114 . ASN . 6733 1 115 . ASP . 6733 1 116 . ALA . 6733 1 117 . PHE . 6733 1 118 . CYS . 6733 1 119 . ASP . 6733 1 120 . ARG . 6733 1 121 . LYS . 6733 1 122 . LEU . 6733 1 123 . GLY . 6733 1 124 . ALA . 6733 1 125 . TRP . 6733 1 126 . VAL . 6733 1 127 . CYS . 6733 1 128 . ASP . 6733 1 129 . ARG . 6733 1 130 . LEU . 6733 1 131 . ALA . 6733 1 132 . THR . 6733 1 133 . CYS . 6733 1 134 . THR . 6733 1 135 . PRO . 6733 1 136 . PRO . 6733 1 137 . ALA . 6733 1 138 . SER . 6733 1 139 . GLU . 6733 1 140 . GLY . 6733 1 141 . SER . 6733 1 142 . ALA . 6733 1 143 . GLU . 6733 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 . SER 1 1 6733 1 . GLY 2 2 6733 1 . PHE 3 3 6733 1 . VAL 4 4 6733 1 . CYS 5 5 6733 1 . ASN 6 6 6733 1 . THR 7 7 6733 1 . CYS 8 8 6733 1 . PRO 9 9 6733 1 . GLU 10 10 6733 1 . LYS 11 11 6733 1 . TRP 12 12 6733 1 . ILE 13 13 6733 1 . ASN 14 14 6733 1 . PHE 15 15 6733 1 . GLN 16 16 6733 1 . ARG 17 17 6733 1 . LYS 18 18 6733 1 . CYS 19 19 6733 1 . TYR 20 20 6733 1 . TYR 21 21 6733 1 . PHE 22 22 6733 1 . GLY 23 23 6733 1 . LYS 24 24 6733 1 . GLY 25 25 6733 1 . THR 26 26 6733 1 . LYS 27 27 6733 1 . GLN 28 28 6733 1 . TRP 29 29 6733 1 . VAL 30 30 6733 1 . HIS 31 31 6733 1 . ALA 32 32 6733 1 . ARG 33 33 6733 1 . TYR 34 34 6733 1 . ALA 35 35 6733 1 . CYS 36 36 6733 1 . ASP 37 37 6733 1 . ASP 38 38 6733 1 . MET 39 39 6733 1 . GLU 40 40 6733 1 . GLY 41 41 6733 1 . GLN 42 42 6733 1 . LEU 43 43 6733 1 . VAL 44 44 6733 1 . SER 45 45 6733 1 . ILE 46 46 6733 1 . HIS 47 47 6733 1 . SER 48 48 6733 1 . PRO 49 49 6733 1 . GLU 50 50 6733 1 . GLU 51 51 6733 1 . GLN 52 52 6733 1 . ASP 53 53 6733 1 . PHE 54 54 6733 1 . LEU 55 55 6733 1 . THR 56 56 6733 1 . LYS 57 57 6733 1 . HIS 58 58 6733 1 . ALA 59 59 6733 1 . SER 60 60 6733 1 . HIS 61 61 6733 1 . THR 62 62 6733 1 . GLY 63 63 6733 1 . SER 64 64 6733 1 . TRP 65 65 6733 1 . ILE 66 66 6733 1 . GLY 67 67 6733 1 . LEU 68 68 6733 1 . ARG 69 69 6733 1 . ASN 70 70 6733 1 . LEU 71 71 6733 1 . ASP 72 72 6733 1 . LEU 73 73 6733 1 . LYS 74 74 6733 1 . GLY 75 75 6733 1 . GLU 76 76 6733 1 . PHE 77 77 6733 1 . ILE 78 78 6733 1 . TRP 79 79 6733 1 . VAL 80 80 6733 1 . ASP 81 81 6733 1 . GLY 82 82 6733 1 . SER 83 83 6733 1 . HIS 84 84 6733 1 . VAL 85 85 6733 1 . ASP 86 86 6733 1 . TYR 87 87 6733 1 . SER 88 88 6733 1 . ASN 89 89 6733 1 . TRP 90 90 6733 1 . ALA 91 91 6733 1 . PRO 92 92 6733 1 . GLY 93 93 6733 1 . GLU 94 94 6733 1 . PRO 95 95 6733 1 . THR 96 96 6733 1 . SER 97 97 6733 1 . ARG 98 98 6733 1 . SER 99 99 6733 1 . GLN 100 100 6733 1 . GLY 101 101 6733 1 . GLU 102 102 6733 1 . ASP 103 103 6733 1 . CYS 104 104 6733 1 . VAL 105 105 6733 1 . MET 106 106 6733 1 . MET 107 107 6733 1 . ARG 108 108 6733 1 . GLY 109 109 6733 1 . SER 110 110 6733 1 . GLY 111 111 6733 1 . ARG 112 112 6733 1 . TRP 113 113 6733 1 . ASN 114 114 6733 1 . ASP 115 115 6733 1 . ALA 116 116 6733 1 . PHE 117 117 6733 1 . CYS 118 118 6733 1 . ASP 119 119 6733 1 . ARG 120 120 6733 1 . LYS 121 121 6733 1 . LEU 122 122 6733 1 . GLY 123 123 6733 1 . ALA 124 124 6733 1 . TRP 125 125 6733 1 . VAL 126 126 6733 1 . CYS 127 127 6733 1 . ASP 128 128 6733 1 . ARG 129 129 6733 1 . LEU 130 130 6733 1 . ALA 131 131 6733 1 . THR 132 132 6733 1 . CYS 133 133 6733 1 . THR 134 134 6733 1 . PRO 135 135 6733 1 . PRO 136 136 6733 1 . ALA 137 137 6733 1 . SER 138 138 6733 1 . GLU 139 139 6733 1 . GLY 140 140 6733 1 . SER 141 141 6733 1 . ALA 142 142 6733 1 . GLU 143 143 6733 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 6733 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CA _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 CA _Entity.Nonpolymer_comp_label $chem_comp_CA _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 . CA . 6733 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 6733 _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 $derCD23 . 9606 organism no . Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6733 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 6733 _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 $derCD23 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6733 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 6733 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _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 CA _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _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 Wed Jun 15 15:31:50 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 BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 6733 CA [Ca++] SMILES CACTVS 3.341 6733 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 6733 CA [Ca+2] SMILES ACDLabs 10.04 6733 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 6733 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6733 CA InChI=1S/Ca/q+2 InChI InChI 1.03 6733 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 6733 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6733 CA 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 CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6733 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6733 _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 derCD23 . 1 $assembly 1 $derCD23 . . . . . mM . . . . 6733 1 2 'CALCIUM (II) ION' . 1 $assembly 2 $CA . . . . . mM . . . . 6733 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 6733 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.150 0.005 M 6733 1 pH 6.8 0.05 pH 6733 1 temperature 308 0.5 K 6733 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 6733 _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 . . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6733 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 6733 _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 4.69 external direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6733 1 N 15 urea guanidinyl . . . . ppm 79.6 external direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6733 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_with_Calcium _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode with_Calcium _Assigned_chem_shift_list.Entry_ID 6733 _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 '1H15N chemical shifts of end point of calcium titration' _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 6733 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 4 4 VAL H H 1 8.340 0.000 . . . . . . 4 VAL H . 6733 1 2 . 1 1 4 4 VAL N N 15 122.204 0.000 . . . . . . 4 VAL N . 6733 1 3 . 1 1 6 6 ASN H H 1 8.573 0.000 . . . . . . 6 ASN H . 6733 1 4 . 1 1 6 6 ASN N N 15 124.048 0.000 . . . . . . 6 ASN N . 6733 1 5 . 1 1 7 7 THR H H 1 8.052 0.000 . . . . . . 7 THR H . 6733 1 6 . 1 1 7 7 THR N N 15 116.761 0.000 . . . . . . 7 THR N . 6733 1 7 . 1 1 8 8 CYS H H 1 9.333 0.000 . . . . . . 8 CYS H . 6733 1 8 . 1 1 8 8 CYS N N 15 126.793 0.000 . . . . . . 8 CYS N . 6733 1 9 . 1 1 10 10 GLU H H 1 8.536 0.000 . . . . . . 10 GLU H . 6733 1 10 . 1 1 10 10 GLU N N 15 121.738 0.000 . . . . . . 10 GLU N . 6733 1 11 . 1 1 11 11 LYS H H 1 8.789 0.000 . . . . . . 11 LYS H . 6733 1 12 . 1 1 11 11 LYS N N 15 115.249 0.000 . . . . . . 11 LYS N . 6733 1 13 . 1 1 12 12 TRP H H 1 8.522 0.000 . . . . . . 12 TRP H . 6733 1 14 . 1 1 12 12 TRP HE1 H 1 10.437 0.000 . . . . . . 12 TRP HE1 . 6733 1 15 . 1 1 12 12 TRP N N 15 119.745 0.000 . . . . . . 12 TRP N . 6733 1 16 . 1 1 12 12 TRP NE1 N 15 132.396 0.000 . . . . . . 12 TRP NE1 . 6733 1 17 . 1 1 13 13 ILE H H 1 9.837 0.000 . . . . . . 13 ILE H . 6733 1 18 . 1 1 13 13 ILE N N 15 120.621 0.000 . . . . . . 13 ILE N . 6733 1 19 . 1 1 14 14 ASN H H 1 9.095 0.000 . . . . . . 14 ASN H . 6733 1 20 . 1 1 14 14 ASN HD21 H 1 7.198 0.000 . . . . . . 14 ASN HD21 . 6733 1 21 . 1 1 14 14 ASN HD22 H 1 6.412 0.000 . . . . . . 14 ASN HD22 . 6733 1 22 . 1 1 14 14 ASN N N 15 125.690 0.000 . . . . . . 14 ASN N . 6733 1 23 . 1 1 14 14 ASN ND2 N 15 109.295 0.008 . . . . . . 14 ASN ND2 . 6733 1 24 . 1 1 15 15 PHE H H 1 8.374 0.000 . . . . . . 15 PHE H . 6733 1 25 . 1 1 15 15 PHE N N 15 124.470 0.000 . . . . . . 15 PHE N . 6733 1 26 . 1 1 16 16 GLN H H 1 8.604 0.000 . . . . . . 16 GLN H . 6733 1 27 . 1 1 16 16 GLN HE21 H 1 7.011 0.000 . . . . . . 16 GLN HE21 . 6733 1 28 . 1 1 16 16 GLN HE22 H 1 6.851 0.000 . . . . . . 16 GLN HE22 . 6733 1 29 . 1 1 16 16 GLN N N 15 125.347 0.000 . . . . . . 16 GLN N . 6733 1 30 . 1 1 16 16 GLN NE2 N 15 110.420 0.005 . . . . . . 16 GLN NE2 . 6733 1 31 . 1 1 18 18 LYS H H 1 8.070 0.000 . . . . . . 18 LYS H . 6733 1 32 . 1 1 18 18 LYS N N 15 119.109 0.000 . . . . . . 18 LYS N . 6733 1 33 . 1 1 19 19 CYS H H 1 8.948 0.000 . . . . . . 19 CYS H . 6733 1 34 . 1 1 19 19 CYS N N 15 119.111 0.000 . . . . . . 19 CYS N . 6733 1 35 . 1 1 20 20 TYR H H 1 9.746 0.000 . . . . . . 20 TYR H . 6733 1 36 . 1 1 20 20 TYR N N 15 120.318 0.000 . . . . . . 20 TYR N . 6733 1 37 . 1 1 21 21 TYR H H 1 8.494 0.000 . . . . . . 21 TYR H . 6733 1 38 . 1 1 21 21 TYR N N 15 123.687 0.000 . . . . . . 21 TYR N . 6733 1 39 . 1 1 22 22 PHE H H 1 7.616 0.000 . . . . . . 22 PHE H . 6733 1 40 . 1 1 22 22 PHE N N 15 127.606 0.000 . . . . . . 22 PHE N . 6733 1 41 . 1 1 23 23 GLY H H 1 7.776 0.000 . . . . . . 23 GLY H . 6733 1 42 . 1 1 23 23 GLY N N 15 112.372 0.000 . . . . . . 23 GLY N . 6733 1 43 . 1 1 24 24 LYS H H 1 7.636 0.000 . . . . . . 24 LYS H . 6733 1 44 . 1 1 24 24 LYS N N 15 121.167 0.000 . . . . . . 24 LYS N . 6733 1 45 . 1 1 25 25 GLY H H 1 8.049 0.000 . . . . . . 25 GLY H . 6733 1 46 . 1 1 25 25 GLY N N 15 114.256 0.000 . . . . . . 25 GLY N . 6733 1 47 . 1 1 28 28 GLN H H 1 7.365 0.000 . . . . . . 28 GLN H . 6733 1 48 . 1 1 28 28 GLN N N 15 122.967 0.000 . . . . . . 28 GLN N . 6733 1 49 . 1 1 29 29 TRP H H 1 7.462 0.000 . . . . . . 29 TRP H . 6733 1 50 . 1 1 29 29 TRP HE1 H 1 10.437 0.000 . . . . . . 29 TRP HE1 . 6733 1 51 . 1 1 29 29 TRP N N 15 122.937 0.000 . . . . . . 29 TRP N . 6733 1 52 . 1 1 29 29 TRP NE1 N 15 128.992 0.000 . . . . . . 29 TRP NE1 . 6733 1 53 . 1 1 30 30 VAL H H 1 9.270 0.000 . . . . . . 30 VAL H . 6733 1 54 . 1 1 30 30 VAL N N 15 115.110 0.000 . . . . . . 30 VAL N . 6733 1 55 . 1 1 31 31 HIS H H 1 6.351 0.000 . . . . . . 31 HIS H . 6733 1 56 . 1 1 31 31 HIS N N 15 118.174 0.000 . . . . . . 31 HIS N . 6733 1 57 . 1 1 32 32 ALA H H 1 7.928 0.000 . . . . . . 32 ALA H . 6733 1 58 . 1 1 32 32 ALA N N 15 126.508 0.000 . . . . . . 32 ALA N . 6733 1 59 . 1 1 33 33 ARG H H 1 7.711 0.000 . . . . . . 33 ARG H . 6733 1 60 . 1 1 33 33 ARG N N 15 120.018 0.000 . . . . . . 33 ARG N . 6733 1 61 . 1 1 34 34 TYR H H 1 7.879 0.000 . . . . . . 34 TYR H . 6733 1 62 . 1 1 34 34 TYR N N 15 118.679 0.000 . . . . . . 34 TYR N . 6733 1 63 . 1 1 35 35 ALA H H 1 7.819 0.000 . . . . . . 35 ALA H . 6733 1 64 . 1 1 35 35 ALA N N 15 122.807 0.000 . . . . . . 35 ALA N . 6733 1 65 . 1 1 36 36 CYS H H 1 7.829 0.000 . . . . . . 36 CYS H . 6733 1 66 . 1 1 36 36 CYS N N 15 113.662 0.000 . . . . . . 36 CYS N . 6733 1 67 . 1 1 37 37 ASP H H 1 7.982 0.000 . . . . . . 37 ASP H . 6733 1 68 . 1 1 37 37 ASP N N 15 123.916 0.000 . . . . . . 37 ASP N . 6733 1 69 . 1 1 38 38 ASP H H 1 8.530 0.000 . . . . . . 38 ASP H . 6733 1 70 . 1 1 38 38 ASP N N 15 120.823 0.000 . . . . . . 38 ASP N . 6733 1 71 . 1 1 39 39 MET H H 1 7.411 0.000 . . . . . . 39 MET H . 6733 1 72 . 1 1 39 39 MET N N 15 116.962 0.000 . . . . . . 39 MET N . 6733 1 73 . 1 1 40 40 GLU H H 1 8.038 0.000 . . . . . . 40 GLU H . 6733 1 74 . 1 1 40 40 GLU N N 15 112.866 0.000 . . . . . . 40 GLU N . 6733 1 75 . 1 1 41 41 GLY H H 1 8.040 0.000 . . . . . . 41 GLY H . 6733 1 76 . 1 1 41 41 GLY N N 15 105.842 0.000 . . . . . . 41 GLY N . 6733 1 77 . 1 1 42 42 GLN H H 1 8.982 0.000 . . . . . . 42 GLN H . 6733 1 78 . 1 1 42 42 GLN HE21 H 1 7.881 0.000 . . . . . . 42 GLN HE21 . 6733 1 79 . 1 1 42 42 GLN HE22 H 1 6.652 0.000 . . . . . . 42 GLN HE22 . 6733 1 80 . 1 1 42 42 GLN N N 15 116.486 0.000 . . . . . . 42 GLN N . 6733 1 81 . 1 1 42 42 GLN NE2 N 15 112.183 0.009 . . . . . . 42 GLN NE2 . 6733 1 82 . 1 1 43 43 LEU H H 1 8.517 0.000 . . . . . . 43 LEU H . 6733 1 83 . 1 1 43 43 LEU N N 15 125.332 0.000 . . . . . . 43 LEU N . 6733 1 84 . 1 1 44 44 VAL H H 1 8.221 0.000 . . . . . . 44 VAL H . 6733 1 85 . 1 1 44 44 VAL N N 15 120.711 0.000 . . . . . . 44 VAL N . 6733 1 86 . 1 1 45 45 SER H H 1 8.053 0.000 . . . . . . 45 SER H . 6733 1 87 . 1 1 45 45 SER N N 15 120.869 0.000 . . . . . . 45 SER N . 6733 1 88 . 1 1 46 46 ILE H H 1 3.428 0.000 . . . . . . 46 ILE H . 6733 1 89 . 1 1 46 46 ILE N N 15 117.641 0.000 . . . . . . 46 ILE N . 6733 1 90 . 1 1 47 47 HIS H H 1 8.779 0.000 . . . . . . 47 HIS H . 6733 1 91 . 1 1 47 47 HIS N N 15 120.865 0.000 . . . . . . 47 HIS N . 6733 1 92 . 1 1 48 48 SER H H 1 7.160 0.000 . . . . . . 48 SER H . 6733 1 93 . 1 1 48 48 SER N N 15 111.770 0.000 . . . . . . 48 SER N . 6733 1 94 . 1 1 50 50 GLU H H 1 8.892 0.000 . . . . . . 50 GLU H . 6733 1 95 . 1 1 50 50 GLU N N 15 119.106 0.000 . . . . . . 50 GLU N . 6733 1 96 . 1 1 51 51 GLU H H 1 7.835 0.000 . . . . . . 51 GLU H . 6733 1 97 . 1 1 51 51 GLU N N 15 121.695 0.000 . . . . . . 51 GLU N . 6733 1 98 . 1 1 52 52 GLN H H 1 7.733 0.000 . . . . . . 52 GLN H . 6733 1 99 . 1 1 52 52 GLN HE21 H 1 7.116 0.000 . . . . . . 52 GLN HE21 . 6733 1 100 . 1 1 52 52 GLN HE22 H 1 6.464 0.000 . . . . . . 52 GLN HE22 . 6733 1 101 . 1 1 52 52 GLN N N 15 118.115 0.000 . . . . . . 52 GLN N . 6733 1 102 . 1 1 52 52 GLN NE2 N 15 115.541 0.014 . . . . . . 52 GLN NE2 . 6733 1 103 . 1 1 53 53 ASP H H 1 8.594 0.000 . . . . . . 53 ASP H . 6733 1 104 . 1 1 53 53 ASP N N 15 120.156 0.000 . . . . . . 53 ASP N . 6733 1 105 . 1 1 54 54 PHE H H 1 7.325 0.000 . . . . . . 54 PHE H . 6733 1 106 . 1 1 54 54 PHE N N 15 119.999 0.000 . . . . . . 54 PHE N . 6733 1 107 . 1 1 55 55 LEU H H 1 8.004 0.000 . . . . . . 55 LEU H . 6733 1 108 . 1 1 55 55 LEU N N 15 119.541 0.000 . . . . . . 55 LEU N . 6733 1 109 . 1 1 56 56 THR H H 1 8.982 0.000 . . . . . . 56 THR H . 6733 1 110 . 1 1 56 56 THR N N 15 116.486 0.000 . . . . . . 56 THR N . 6733 1 111 . 1 1 57 57 LYS H H 1 7.296 0.000 . . . . . . 57 LYS H . 6733 1 112 . 1 1 57 57 LYS N N 15 118.174 0.000 . . . . . . 57 LYS N . 6733 1 113 . 1 1 58 58 HIS H H 1 6.904 0.000 . . . . . . 58 HIS H . 6733 1 114 . 1 1 58 58 HIS N N 15 114.492 0.000 . . . . . . 58 HIS N . 6733 1 115 . 1 1 59 59 ALA H H 1 7.331 0.000 . . . . . . 59 ALA H . 6733 1 116 . 1 1 59 59 ALA N N 15 122.988 0.000 . . . . . . 59 ALA N . 6733 1 117 . 1 1 60 60 SER H H 1 8.511 0.000 . . . . . . 60 SER H . 6733 1 118 . 1 1 60 60 SER N N 15 114.006 0.000 . . . . . . 60 SER N . 6733 1 119 . 1 1 63 63 GLY H H 1 7.026 0.000 . . . . . . 63 GLY H . 6733 1 120 . 1 1 63 63 GLY N N 15 109.317 0.000 . . . . . . 63 GLY N . 6733 1 121 . 1 1 64 64 SER H H 1 8.581 0.000 . . . . . . 64 SER H . 6733 1 122 . 1 1 64 64 SER N N 15 114.443 0.000 . . . . . . 64 SER N . 6733 1 123 . 1 1 65 65 TRP H H 1 8.374 0.000 . . . . . . 65 TRP H . 6733 1 124 . 1 1 65 65 TRP HE1 H 1 10.326 0.000 . . . . . . 65 TRP HE1 . 6733 1 125 . 1 1 65 65 TRP N N 15 124.470 0.000 . . . . . . 65 TRP N . 6733 1 126 . 1 1 65 65 TRP NE1 N 15 129.474 0.000 . . . . . . 65 TRP NE1 . 6733 1 127 . 1 1 66 66 ILE H H 1 8.141 0.000 . . . . . . 66 ILE H . 6733 1 128 . 1 1 66 66 ILE N N 15 110.128 0.000 . . . . . . 66 ILE N . 6733 1 129 . 1 1 67 67 GLY H H 1 9.504 0.000 . . . . . . 67 GLY H . 6733 1 130 . 1 1 67 67 GLY N N 15 110.020 0.000 . . . . . . 67 GLY N . 6733 1 131 . 1 1 68 68 LEU H H 1 7.342 0.000 . . . . . . 68 LEU H . 6733 1 132 . 1 1 68 68 LEU N N 15 125.446 0.000 . . . . . . 68 LEU N . 6733 1 133 . 1 1 69 69 ARG H H 1 7.569 0.000 . . . . . . 69 ARG H . 6733 1 134 . 1 1 69 69 ARG N N 15 120.380 0.000 . . . . . . 69 ARG N . 6733 1 135 . 1 1 70 70 ASN H H 1 8.852 0.000 . . . . . . 70 ASN H . 6733 1 136 . 1 1 70 70 ASN HD21 H 1 6.727 0.000 . . . . . . 70 ASN HD21 . 6733 1 137 . 1 1 70 70 ASN HD22 H 1 6.272 0.000 . . . . . . 70 ASN HD22 . 6733 1 138 . 1 1 70 70 ASN N N 15 122.398 0.000 . . . . . . 70 ASN N . 6733 1 139 . 1 1 70 70 ASN ND2 N 15 108.631 0.002 . . . . . . 70 ASN ND2 . 6733 1 140 . 1 1 71 71 LEU H H 1 7.858 0.000 . . . . . . 71 LEU H . 6733 1 141 . 1 1 71 71 LEU N N 15 126.826 0.000 . . . . . . 71 LEU N . 6733 1 142 . 1 1 74 74 LYS H H 1 7.747 0.000 . . . . . . 74 LYS H . 6733 1 143 . 1 1 74 74 LYS N N 15 116.915 0.000 . . . . . . 74 LYS N . 6733 1 144 . 1 1 75 75 GLY H H 1 8.561 0.000 . . . . . . 75 GLY H . 6733 1 145 . 1 1 75 75 GLY N N 15 108.782 0.000 . . . . . . 75 GLY N . 6733 1 146 . 1 1 76 76 GLU H H 1 7.463 0.000 . . . . . . 76 GLU H . 6733 1 147 . 1 1 76 76 GLU N N 15 118.883 0.000 . . . . . . 76 GLU N . 6733 1 148 . 1 1 77 77 PHE H H 1 8.693 0.000 . . . . . . 77 PHE H . 6733 1 149 . 1 1 77 77 PHE N N 15 123.440 0.000 . . . . . . 77 PHE N . 6733 1 150 . 1 1 78 78 ILE H H 1 8.443 0.000 . . . . . . 78 ILE H . 6733 1 151 . 1 1 78 78 ILE N N 15 123.038 0.000 . . . . . . 78 ILE N . 6733 1 152 . 1 1 79 79 TRP H H 1 8.677 0.000 . . . . . . 79 TRP H . 6733 1 153 . 1 1 79 79 TRP HE1 H 1 10.117 0.000 . . . . . . 79 TRP HE1 . 6733 1 154 . 1 1 79 79 TRP N N 15 130.123 0.000 . . . . . . 79 TRP N . 6733 1 155 . 1 1 79 79 TRP NE1 N 15 129.115 0.000 . . . . . . 79 TRP NE1 . 6733 1 156 . 1 1 80 80 VAL H H 1 9.071 0.000 . . . . . . 80 VAL H . 6733 1 157 . 1 1 80 80 VAL N N 15 117.791 0.000 . . . . . . 80 VAL N . 6733 1 158 . 1 1 81 81 ASP H H 1 7.772 0.000 . . . . . . 81 ASP H . 6733 1 159 . 1 1 81 81 ASP N N 15 118.361 0.000 . . . . . . 81 ASP N . 6733 1 160 . 1 1 82 82 GLY H H 1 8.788 0.000 . . . . . . 82 GLY H . 6733 1 161 . 1 1 82 82 GLY N N 15 109.929 0.000 . . . . . . 82 GLY N . 6733 1 162 . 1 1 83 83 SER H H 1 8.543 0.000 . . . . . . 83 SER H . 6733 1 163 . 1 1 83 83 SER N N 15 117.816 0.000 . . . . . . 83 SER N . 6733 1 164 . 1 1 84 84 HIS H H 1 8.465 0.000 . . . . . . 84 HIS H . 6733 1 165 . 1 1 84 84 HIS N N 15 118.359 0.000 . . . . . . 84 HIS N . 6733 1 166 . 1 1 85 85 VAL H H 1 9.233 0.000 . . . . . . 85 VAL H . 6733 1 167 . 1 1 85 85 VAL N N 15 121.660 0.000 . . . . . . 85 VAL N . 6733 1 168 . 1 1 86 86 ASP H H 1 9.084 0.000 . . . . . . 86 ASP H . 6733 1 169 . 1 1 86 86 ASP N N 15 128.976 0.000 . . . . . . 86 ASP N . 6733 1 170 . 1 1 87 87 TYR H H 1 10.023 0.000 . . . . . . 87 TYR H . 6733 1 171 . 1 1 87 87 TYR N N 15 125.695 0.000 . . . . . . 87 TYR N . 6733 1 172 . 1 1 88 88 SER H H 1 7.193 0.000 . . . . . . 88 SER H . 6733 1 173 . 1 1 88 88 SER N N 15 118.947 0.000 . . . . . . 88 SER N . 6733 1 174 . 1 1 89 89 ASN H H 1 2.610 0.000 . . . . . . 89 ASN H . 6733 1 175 . 1 1 89 89 ASN HD21 H 1 7.084 0.000 . . . . . . 89 ASN HD21 . 6733 1 176 . 1 1 89 89 ASN HD22 H 1 6.062 0.000 . . . . . . 89 ASN HD22 . 6733 1 177 . 1 1 89 89 ASN N N 15 115.250 0.000 . . . . . . 89 ASN N . 6733 1 178 . 1 1 89 89 ASN ND2 N 15 111.894 0.327 . . . . . . 89 ASN ND2 . 6733 1 179 . 1 1 90 90 TRP H H 1 7.459 0.000 . . . . . . 90 TRP H . 6733 1 180 . 1 1 90 90 TRP HE1 H 1 10.223 0.000 . . . . . . 90 TRP HE1 . 6733 1 181 . 1 1 90 90 TRP N N 15 120.484 0.000 . . . . . . 90 TRP N . 6733 1 182 . 1 1 90 90 TRP NE1 N 15 128.031 0.000 . . . . . . 90 TRP NE1 . 6733 1 183 . 1 1 91 91 ALA H H 1 9.415 0.000 . . . . . . 91 ALA H . 6733 1 184 . 1 1 91 91 ALA N N 15 126.304 0.000 . . . . . . 91 ALA N . 6733 1 185 . 1 1 94 94 GLU H H 1 7.947 0.000 . . . . . . 94 GLU H . 6733 1 186 . 1 1 94 94 GLU N N 15 119.278 0.000 . . . . . . 94 GLU N . 6733 1 187 . 1 1 96 96 THR H H 1 7.748 0.000 . . . . . . 96 THR H . 6733 1 188 . 1 1 96 96 THR N N 15 119.902 0.000 . . . . . . 96 THR N . 6733 1 189 . 1 1 104 104 CYS H H 1 8.465 0.000 . . . . . . 104 CYS H . 6733 1 190 . 1 1 104 104 CYS N N 15 118.359 0.000 . . . . . . 104 CYS N . 6733 1 191 . 1 1 105 105 VAL H H 1 7.459 0.000 . . . . . . 105 VAL H . 6733 1 192 . 1 1 105 105 VAL N N 15 120.484 0.000 . . . . . . 105 VAL N . 6733 1 193 . 1 1 106 106 MET H H 1 8.779 0.000 . . . . . . 106 MET H . 6733 1 194 . 1 1 106 106 MET N N 15 120.865 0.000 . . . . . . 106 MET N . 6733 1 195 . 1 1 107 107 MET H H 1 9.455 0.000 . . . . . . 107 MET H . 6733 1 196 . 1 1 107 107 MET N N 15 119.768 0.000 . . . . . . 107 MET N . 6733 1 197 . 1 1 108 108 ARG H H 1 9.095 0.000 . . . . . . 108 ARG H . 6733 1 198 . 1 1 108 108 ARG N N 15 125.690 0.000 . . . . . . 108 ARG N . 6733 1 199 . 1 1 111 111 GLY H H 1 8.293 0.000 . . . . . . 111 GLY H . 6733 1 200 . 1 1 111 111 GLY N N 15 112.344 0.000 . . . . . . 111 GLY N . 6733 1 201 . 1 1 112 112 ARG H H 1 7.277 0.000 . . . . . . 112 ARG H . 6733 1 202 . 1 1 112 112 ARG N N 15 116.304 0.000 . . . . . . 112 ARG N . 6733 1 203 . 1 1 113 113 TRP H H 1 8.414 0.000 . . . . . . 113 TRP H . 6733 1 204 . 1 1 113 113 TRP HE1 H 1 10.944 0.000 . . . . . . 113 TRP HE1 . 6733 1 205 . 1 1 113 113 TRP N N 15 120.244 0.000 . . . . . . 113 TRP N . 6733 1 206 . 1 1 113 113 TRP NE1 N 15 130.186 0.000 . . . . . . 113 TRP NE1 . 6733 1 207 . 1 1 114 114 ASN H H 1 9.210 0.000 . . . . . . 114 ASN H . 6733 1 208 . 1 1 114 114 ASN HD21 H 1 7.355 0.000 . . . . . . 114 ASN HD21 . 6733 1 209 . 1 1 114 114 ASN HD22 H 1 6.622 0.000 . . . . . . 114 ASN HD22 . 6733 1 210 . 1 1 114 114 ASN N N 15 116.559 0.000 . . . . . . 114 ASN N . 6733 1 211 . 1 1 114 114 ASN ND2 N 15 110.084 0.014 . . . . . . 114 ASN ND2 . 6733 1 212 . 1 1 115 115 ASP H H 1 9.198 0.000 . . . . . . 115 ASP H . 6733 1 213 . 1 1 115 115 ASP N N 15 123.155 0.000 . . . . . . 115 ASP N . 6733 1 214 . 1 1 116 116 ALA H H 1 9.512 0.000 . . . . . . 116 ALA H . 6733 1 215 . 1 1 116 116 ALA N N 15 127.248 0.000 . . . . . . 116 ALA N . 6733 1 216 . 1 1 117 117 PHE H H 1 8.481 0.000 . . . . . . 117 PHE H . 6733 1 217 . 1 1 117 117 PHE N N 15 119.600 0.000 . . . . . . 117 PHE N . 6733 1 218 . 1 1 118 118 CYS H H 1 9.024 0.000 . . . . . . 118 CYS H . 6733 1 219 . 1 1 118 118 CYS N N 15 120.520 0.000 . . . . . . 118 CYS N . 6733 1 220 . 1 1 119 119 ASP H H 1 8.610 0.000 . . . . . . 119 ASP H . 6733 1 221 . 1 1 119 119 ASP N N 15 117.288 0.000 . . . . . . 119 ASP N . 6733 1 222 . 1 1 120 120 ARG H H 1 7.917 0.000 . . . . . . 120 ARG H . 6733 1 223 . 1 1 120 120 ARG N N 15 122.679 0.000 . . . . . . 120 ARG N . 6733 1 224 . 1 1 121 121 LYS H H 1 8.464 0.000 . . . . . . 121 LYS H . 6733 1 225 . 1 1 121 121 LYS N N 15 122.195 0.000 . . . . . . 121 LYS N . 6733 1 226 . 1 1 122 122 LEU H H 1 8.044 0.000 . . . . . . 122 LEU H . 6733 1 227 . 1 1 122 122 LEU N N 15 124.754 0.000 . . . . . . 122 LEU N . 6733 1 228 . 1 1 124 124 ALA H H 1 7.444 0.000 . . . . . . 124 ALA H . 6733 1 229 . 1 1 124 124 ALA N N 15 119.087 0.000 . . . . . . 124 ALA N . 6733 1 230 . 1 1 125 125 TRP H H 1 7.625 0.000 . . . . . . 125 TRP H . 6733 1 231 . 1 1 125 125 TRP HE1 H 1 10.376 0.000 . . . . . . 125 TRP HE1 . 6733 1 232 . 1 1 125 125 TRP N N 15 116.191 0.000 . . . . . . 125 TRP N . 6733 1 233 . 1 1 125 125 TRP NE1 N 15 132.131 0.000 . . . . . . 125 TRP NE1 . 6733 1 234 . 1 1 126 126 VAL H H 1 7.296 0.000 . . . . . . 126 VAL H . 6733 1 235 . 1 1 126 126 VAL N N 15 118.174 0.000 . . . . . . 126 VAL N . 6733 1 236 . 1 1 127 127 CYS H H 1 9.198 0.000 . . . . . . 127 CYS H . 6733 1 237 . 1 1 127 127 CYS N N 15 123.155 0.000 . . . . . . 127 CYS N . 6733 1 238 . 1 1 128 128 ASP H H 1 10.264 0.000 . . . . . . 128 ASP H . 6733 1 239 . 1 1 128 128 ASP N N 15 120.333 0.000 . . . . . . 128 ASP N . 6733 1 240 . 1 1 129 129 ARG H H 1 7.998 0.000 . . . . . . 129 ARG H . 6733 1 241 . 1 1 129 129 ARG N N 15 110.754 0.000 . . . . . . 129 ARG N . 6733 1 242 . 1 1 130 130 LEU H H 1 8.572 0.000 . . . . . . 130 LEU H . 6733 1 243 . 1 1 130 130 LEU N N 15 121.410 0.000 . . . . . . 130 LEU N . 6733 1 244 . 1 1 131 131 ALA H H 1 8.250 0.000 . . . . . . 131 ALA H . 6733 1 245 . 1 1 131 131 ALA N N 15 124.812 0.000 . . . . . . 131 ALA N . 6733 1 246 . 1 1 132 132 THR H H 1 8.700 0.000 . . . . . . 132 THR H . 6733 1 247 . 1 1 132 132 THR N N 15 114.520 0.000 . . . . . . 132 THR N . 6733 1 248 . 1 1 133 133 CYS H H 1 9.224 0.000 . . . . . . 133 CYS H . 6733 1 249 . 1 1 133 133 CYS N N 15 125.349 0.000 . . . . . . 133 CYS N . 6733 1 250 . 1 1 143 143 GLU H H 1 7.918 0.000 . . . . . . 143 GLU H . 6733 1 251 . 1 1 143 143 GLU N N 15 125.273 0.000 . . . . . . 143 GLU N . 6733 1 stop_ save_