data_16509 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16509 _Entry.Title ; Complement Repeats 16 17 and 18 from LRP-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-09-22 _Entry.Accession_date 2009-09-22 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Construct of CR16 through CR18 from human LRP-1' _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 Miklos Guttman . . . 16509 2 Elizabeth Komives . A. . 16509 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16509 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 193 16509 '15N chemical shifts' 101 16509 '1H chemical shifts' 101 16509 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 3 . . 2010-05-28 2009-09-22 update BMRB 'edit entity name' 16509 2 . . 2010-02-23 2009-09-22 update BMRB 'completed entry citation' 16509 1 . . 2010-02-02 2009-09-22 original author 'original release' 16509 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16509 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20030366 _Citation.Full_citation . _Citation.Title 'Decoding of lipoprotein-receptor interactions: properties of ligand binding modules governing interactions with apolipoprotein E.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 49 _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 1207 _Citation.Page_last 1216 _Citation.Year 2010 _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 Miklos Guttman . . . 16509 1 2 'J. Helena' Prieto . . . 16509 1 3 Johnny Croy . E. . 16509 1 4 Elizabeth Komives . A. . 16509 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'complement repeats' 16509 1 LDLR 16509 1 'Ligand binding modules' 16509 1 LRP 16509 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16509 _Assembly.ID 1 _Assembly.Name CR1618 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 CR1618 1 $entity A . yes native no no . . . 16509 1 2 'Calcium ion' 2 $CA B . no native no no . . . 16509 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 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . 16509 1 2 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . 16509 1 3 disulfide single . 1 . 1 CYS 25 25 SG . 1 . 1 CYS 41 41 SG . . . . . . . . . . 16509 1 4 disulfide single . 1 . 1 CYS 46 46 SG . 1 . 1 CYS 59 59 SG . . . . . . . . . . 16509 1 5 disulfide single . 1 . 1 CYS 53 53 SG . 1 . 1 CYS 72 72 SG . . . . . . . . . . 16509 1 6 disulfide single . 1 . 1 CYS 66 66 SG . 1 . 1 CYS 84 84 SG . . . . . . . . . . 16509 1 7 disulfide single . 1 . 1 CYS 90 90 SG . 1 . 1 CYS 102 102 SG . . . . . . . . . . 16509 1 8 disulfide single . 1 . 1 CYS 97 97 SG . 1 . 1 CYS 115 115 SG . . . . . . . . . . 16509 1 9 disulfide single . 1 . 1 CYS 109 109 SG . 1 . 1 CYS 125 125 SG . . . . . . . . . . 16509 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16509 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CR1618 _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 ; GSNKFCSEAQFECQNHRCIS KQWLCDGSDDCGDGSDEAAH CEGKTCGPSSFSCPGTHVCV PERWLCDGDKDCADGADESI AAGCLYNSTCDDREFMCQNR QCIPKHFVCDHDRDCADGSD ESPECEYPT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Residues 3-129 correspond to LRP1 residues 2712-2839' _Entity.Polymer_author_seq_details 'There's an extra GS at the N terminus, from the expression vector.' _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 129 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Disulfide bonds: C6-C18 C13-31 C25-C41 C46-C59 C53-C72 C66-C84 C90-C102 C97-C115 C109-C125 ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 16509 1 2 . SER . 16509 1 3 . ASN . 16509 1 4 . LYS . 16509 1 5 . PHE . 16509 1 6 . CYS . 16509 1 7 . SER . 16509 1 8 . GLU . 16509 1 9 . ALA . 16509 1 10 . GLN . 16509 1 11 . PHE . 16509 1 12 . GLU . 16509 1 13 . CYS . 16509 1 14 . GLN . 16509 1 15 . ASN . 16509 1 16 . HIS . 16509 1 17 . ARG . 16509 1 18 . CYS . 16509 1 19 . ILE . 16509 1 20 . SER . 16509 1 21 . LYS . 16509 1 22 . GLN . 16509 1 23 . TRP . 16509 1 24 . LEU . 16509 1 25 . CYS . 16509 1 26 . ASP . 16509 1 27 . GLY . 16509 1 28 . SER . 16509 1 29 . ASP . 16509 1 30 . ASP . 16509 1 31 . CYS . 16509 1 32 . GLY . 16509 1 33 . ASP . 16509 1 34 . GLY . 16509 1 35 . SER . 16509 1 36 . ASP . 16509 1 37 . GLU . 16509 1 38 . ALA . 16509 1 39 . ALA . 16509 1 40 . HIS . 16509 1 41 . CYS . 16509 1 42 . GLU . 16509 1 43 . GLY . 16509 1 44 . LYS . 16509 1 45 . THR . 16509 1 46 . CYS . 16509 1 47 . GLY . 16509 1 48 . PRO . 16509 1 49 . SER . 16509 1 50 . SER . 16509 1 51 . PHE . 16509 1 52 . SER . 16509 1 53 . CYS . 16509 1 54 . PRO . 16509 1 55 . GLY . 16509 1 56 . THR . 16509 1 57 . HIS . 16509 1 58 . VAL . 16509 1 59 . CYS . 16509 1 60 . VAL . 16509 1 61 . PRO . 16509 1 62 . GLU . 16509 1 63 . ARG . 16509 1 64 . TRP . 16509 1 65 . LEU . 16509 1 66 . CYS . 16509 1 67 . ASP . 16509 1 68 . GLY . 16509 1 69 . ASP . 16509 1 70 . LYS . 16509 1 71 . ASP . 16509 1 72 . CYS . 16509 1 73 . ALA . 16509 1 74 . ASP . 16509 1 75 . GLY . 16509 1 76 . ALA . 16509 1 77 . ASP . 16509 1 78 . GLU . 16509 1 79 . SER . 16509 1 80 . ILE . 16509 1 81 . ALA . 16509 1 82 . ALA . 16509 1 83 . GLY . 16509 1 84 . CYS . 16509 1 85 . LEU . 16509 1 86 . TYR . 16509 1 87 . ASN . 16509 1 88 . SER . 16509 1 89 . THR . 16509 1 90 . CYS . 16509 1 91 . ASP . 16509 1 92 . ASP . 16509 1 93 . ARG . 16509 1 94 . GLU . 16509 1 95 . PHE . 16509 1 96 . MET . 16509 1 97 . CYS . 16509 1 98 . GLN . 16509 1 99 . ASN . 16509 1 100 . ARG . 16509 1 101 . GLN . 16509 1 102 . CYS . 16509 1 103 . ILE . 16509 1 104 . PRO . 16509 1 105 . LYS . 16509 1 106 . HIS . 16509 1 107 . PHE . 16509 1 108 . VAL . 16509 1 109 . CYS . 16509 1 110 . ASP . 16509 1 111 . HIS . 16509 1 112 . ASP . 16509 1 113 . ARG . 16509 1 114 . ASP . 16509 1 115 . CYS . 16509 1 116 . ALA . 16509 1 117 . ASP . 16509 1 118 . GLY . 16509 1 119 . SER . 16509 1 120 . ASP . 16509 1 121 . GLU . 16509 1 122 . SER . 16509 1 123 . PRO . 16509 1 124 . GLU . 16509 1 125 . CYS . 16509 1 126 . GLU . 16509 1 127 . TYR . 16509 1 128 . PRO . 16509 1 129 . THR . 16509 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 16509 1 . SER 2 2 16509 1 . ASN 3 3 16509 1 . LYS 4 4 16509 1 . PHE 5 5 16509 1 . CYS 6 6 16509 1 . SER 7 7 16509 1 . GLU 8 8 16509 1 . ALA 9 9 16509 1 . GLN 10 10 16509 1 . PHE 11 11 16509 1 . GLU 12 12 16509 1 . CYS 13 13 16509 1 . GLN 14 14 16509 1 . ASN 15 15 16509 1 . HIS 16 16 16509 1 . ARG 17 17 16509 1 . CYS 18 18 16509 1 . ILE 19 19 16509 1 . SER 20 20 16509 1 . LYS 21 21 16509 1 . GLN 22 22 16509 1 . TRP 23 23 16509 1 . LEU 24 24 16509 1 . CYS 25 25 16509 1 . ASP 26 26 16509 1 . GLY 27 27 16509 1 . SER 28 28 16509 1 . ASP 29 29 16509 1 . ASP 30 30 16509 1 . CYS 31 31 16509 1 . GLY 32 32 16509 1 . ASP 33 33 16509 1 . GLY 34 34 16509 1 . SER 35 35 16509 1 . ASP 36 36 16509 1 . GLU 37 37 16509 1 . ALA 38 38 16509 1 . ALA 39 39 16509 1 . HIS 40 40 16509 1 . CYS 41 41 16509 1 . GLU 42 42 16509 1 . GLY 43 43 16509 1 . LYS 44 44 16509 1 . THR 45 45 16509 1 . CYS 46 46 16509 1 . GLY 47 47 16509 1 . PRO 48 48 16509 1 . SER 49 49 16509 1 . SER 50 50 16509 1 . PHE 51 51 16509 1 . SER 52 52 16509 1 . CYS 53 53 16509 1 . PRO 54 54 16509 1 . GLY 55 55 16509 1 . THR 56 56 16509 1 . HIS 57 57 16509 1 . VAL 58 58 16509 1 . CYS 59 59 16509 1 . VAL 60 60 16509 1 . PRO 61 61 16509 1 . GLU 62 62 16509 1 . ARG 63 63 16509 1 . TRP 64 64 16509 1 . LEU 65 65 16509 1 . CYS 66 66 16509 1 . ASP 67 67 16509 1 . GLY 68 68 16509 1 . ASP 69 69 16509 1 . LYS 70 70 16509 1 . ASP 71 71 16509 1 . CYS 72 72 16509 1 . ALA 73 73 16509 1 . ASP 74 74 16509 1 . GLY 75 75 16509 1 . ALA 76 76 16509 1 . ASP 77 77 16509 1 . GLU 78 78 16509 1 . SER 79 79 16509 1 . ILE 80 80 16509 1 . ALA 81 81 16509 1 . ALA 82 82 16509 1 . GLY 83 83 16509 1 . CYS 84 84 16509 1 . LEU 85 85 16509 1 . TYR 86 86 16509 1 . ASN 87 87 16509 1 . SER 88 88 16509 1 . THR 89 89 16509 1 . CYS 90 90 16509 1 . ASP 91 91 16509 1 . ASP 92 92 16509 1 . ARG 93 93 16509 1 . GLU 94 94 16509 1 . PHE 95 95 16509 1 . MET 96 96 16509 1 . CYS 97 97 16509 1 . GLN 98 98 16509 1 . ASN 99 99 16509 1 . ARG 100 100 16509 1 . GLN 101 101 16509 1 . CYS 102 102 16509 1 . ILE 103 103 16509 1 . PRO 104 104 16509 1 . LYS 105 105 16509 1 . HIS 106 106 16509 1 . PHE 107 107 16509 1 . VAL 108 108 16509 1 . CYS 109 109 16509 1 . ASP 110 110 16509 1 . HIS 111 111 16509 1 . ASP 112 112 16509 1 . ARG 113 113 16509 1 . ASP 114 114 16509 1 . CYS 115 115 16509 1 . ALA 116 116 16509 1 . ASP 117 117 16509 1 . GLY 118 118 16509 1 . SER 119 119 16509 1 . ASP 120 120 16509 1 . GLU 121 121 16509 1 . SER 122 122 16509 1 . PRO 123 123 16509 1 . GLU 124 124 16509 1 . CYS 125 125 16509 1 . GLU 126 126 16509 1 . TYR 127 127 16509 1 . PRO 128 128 16509 1 . THR 129 129 16509 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 16509 _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 no _Entity.Thiol_state 'not present' _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 . 16509 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 16509 _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 $entity . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16509 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 16509 _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 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21-DE3 . . . . . . . . . . . . . . . pMMHB . . . . . . 16509 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 16509 _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 2008-12-05 _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 no _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 Tue Jun 9 13:21:54 2009 ; _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-UHFFFAOYAP InChIKey InChI 1.02b 16509 CA [Ca++] SMILES CACTVS 3.341 16509 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 16509 CA [Ca+2] SMILES ACDLabs 10.04 16509 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 16509 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16509 CA InChI=1/Ca/q+2 InChI InChI 1.02b 16509 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 16509 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16509 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 . 16509 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16509 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'contained 50mM Glutamic acid, and 50mM Arginine for stability' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity '[U-99% 13C; U-99% 15N]' . . 1 $entity . . 0.7 . . mM . . . . 16509 1 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16509 1 3 'sodium azide' 'natural abundance' . . . . . . 3 . . mM . . . . 16509 1 4 CA 'natural abundance' . . 2 $CA . . 5 . . mM . . . . 16509 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16509 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16509 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16509 _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' 0.15 . M 16509 1 pH 6.6 . pH 16509 1 pressure 1 . atm 16509 1 temperature 307 . K 16509 1 stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Software.Sf_category software _Software.Sf_framecode AZARA _Software.Entry_ID 16509 _Software.ID 1 _Software.Name AZARA _Software.Version 2.7 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Boucher . . 16509 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16509 1 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 16509 _Software.ID 2 _Software.Name FELIX _Software.Version 2000 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 16509 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16509 2 'peak picking' 16509 2 processing 16509 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16509 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16509 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16509 3 'peak picking' 16509 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16509 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16509 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16509 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 'equipped with cryoprobe' . . 16509 1 2 spectrometer_2 Bruker Avance . 800 . . . 16509 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 16509 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16509 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16509 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16509 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16509 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16509 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16509 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16509 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1.0 . . . . . . . . . 16509 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16509 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16509 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16509 1 2 '3D HNCA' . . . 16509 1 3 '3D HNCACB' . . . 16509 1 4 '3D HN(CO)CA' . . . 16509 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $SPARKY . . 16509 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 1 1 GLY CA C 13 45.694 0.043 2 1 . . . . 1 G CA . 16509 1 2 . 1 1 2 2 SER H H 1 8.249 0.002 4 1 . . . . 2 S H . 16509 1 3 . 1 1 2 2 SER CA C 13 58.562 0.030 1 1 . . . . 2 S CA . 16509 1 4 . 1 1 2 2 SER N N 15 115.478 0.007 4 1 . . . . 2 S N . 16509 1 5 . 1 1 3 3 ASN CA C 13 53.336 0.013 2 1 . . . . 3 N CA . 16509 1 6 . 1 1 3 3 ASN CB C 13 38.613 0.030 1 1 . . . . 3 N CB . 16509 1 7 . 1 1 4 4 LYS H H 1 8.532 0.001 6 1 . . . . 4 K H . 16509 1 8 . 1 1 4 4 LYS CA C 13 56.616 0.024 3 1 . . . . 4 K CA . 16509 1 9 . 1 1 4 4 LYS CB C 13 33.251 0.013 2 1 . . . . 4 K CB . 16509 1 10 . 1 1 4 4 LYS N N 15 121.602 0.019 6 1 . . . . 4 K N . 16509 1 11 . 1 1 5 5 PHE H H 1 8.823 0.003 6 1 . . . . 5 F H . 16509 1 12 . 1 1 5 5 PHE CA C 13 58.957 0.017 3 1 . . . . 5 F CA . 16509 1 13 . 1 1 5 5 PHE CB C 13 40.621 0.030 1 1 . . . . 5 F CB . 16509 1 14 . 1 1 5 5 PHE N N 15 120.162 0.014 6 1 . . . . 5 F N . 16509 1 15 . 1 1 6 6 CYS H H 1 8.281 0.002 5 1 . . . . 6 C H . 16509 1 16 . 1 1 6 6 CYS CA C 13 52.722 0.019 3 1 . . . . 6 C CA . 16509 1 17 . 1 1 6 6 CYS CB C 13 39.105 0.030 2 1 . . . . 6 C CB . 16509 1 18 . 1 1 6 6 CYS N N 15 117.721 0.020 5 1 . . . . 6 C N . 16509 1 19 . 1 1 7 7 SER H H 1 8.617 0.001 6 1 . . . . 7 S H . 16509 1 20 . 1 1 7 7 SER CA C 13 57.990 0.036 3 1 . . . . 7 S CA . 16509 1 21 . 1 1 7 7 SER CB C 13 64.764 0.099 2 1 . . . . 7 S CB . 16509 1 22 . 1 1 7 7 SER N N 15 117.723 0.025 6 1 . . . . 7 S N . 16509 1 23 . 1 1 8 8 GLU H H 1 8.868 0.002 6 1 . . . . 8 E H . 16509 1 24 . 1 1 8 8 GLU CA C 13 58.905 0.016 3 1 . . . . 8 E CA . 16509 1 25 . 1 1 8 8 GLU CB C 13 29.208 0.030 1 1 . . . . 8 E CB . 16509 1 26 . 1 1 8 8 GLU N N 15 120.350 0.027 6 1 . . . . 8 E N . 16509 1 27 . 1 1 9 9 ALA H H 1 7.873 0.004 5 1 . . . . 9 A H . 16509 1 28 . 1 1 9 9 ALA CA C 13 52.250 0.022 3 1 . . . . 9 A CA . 16509 1 29 . 1 1 9 9 ALA CB C 13 19.013 0.204 2 1 . . . . 9 A CB . 16509 1 30 . 1 1 9 9 ALA N N 15 118.787 0.073 5 1 . . . . 9 A N . 16509 1 31 . 1 1 10 10 GLN H H 1 7.686 0.002 6 1 . . . . 10 Q H . 16509 1 32 . 1 1 10 10 GLN CA C 13 54.846 0.004 3 1 . . . . 10 Q CA . 16509 1 33 . 1 1 10 10 GLN CB C 13 32.606 0.016 2 1 . . . . 10 Q CB . 16509 1 34 . 1 1 10 10 GLN N N 15 117.415 0.023 6 1 . . . . 10 Q N . 16509 1 35 . 1 1 11 11 PHE H H 1 9.197 0.002 6 1 . . . . 11 F H . 16509 1 36 . 1 1 11 11 PHE CA C 13 56.330 0.042 3 1 . . . . 11 F CA . 16509 1 37 . 1 1 11 11 PHE CB C 13 41.545 0.013 2 1 . . . . 11 F CB . 16509 1 38 . 1 1 11 11 PHE N N 15 120.785 0.019 6 1 . . . . 11 F N . 16509 1 39 . 1 1 12 12 GLU H H 1 7.683 0.001 6 1 . . . . 12 E H . 16509 1 40 . 1 1 12 12 GLU CA C 13 54.952 0.010 3 1 . . . . 12 E CA . 16509 1 41 . 1 1 12 12 GLU CB C 13 30.489 0.083 2 1 . . . . 12 E CB . 16509 1 42 . 1 1 12 12 GLU N N 15 127.940 0.013 6 1 . . . . 12 E N . 16509 1 43 . 1 1 13 13 CYS H H 1 8.733 0.002 6 1 . . . . 13 C H . 16509 1 44 . 1 1 13 13 CYS CA C 13 55.949 0.002 3 1 . . . . 13 C CA . 16509 1 45 . 1 1 13 13 CYS CB C 13 42.396 0.157 2 1 . . . . 13 C CB . 16509 1 46 . 1 1 13 13 CYS N N 15 126.018 0.027 6 1 . . . . 13 C N . 16509 1 47 . 1 1 14 14 GLN H H 1 9.133 0.001 6 1 . . . . 14 Q H . 16509 1 48 . 1 1 14 14 GLN CA C 13 59.539 0.037 3 1 . . . . 14 Q CA . 16509 1 49 . 1 1 14 14 GLN CB C 13 27.479 0.040 2 1 . . . . 14 Q CB . 16509 1 50 . 1 1 14 14 GLN N N 15 126.086 0.015 6 1 . . . . 14 Q N . 16509 1 51 . 1 1 15 15 ASN H H 1 7.534 0.002 6 1 . . . . 15 N H . 16509 1 52 . 1 1 15 15 ASN CA C 13 52.476 0.062 4 1 . . . . 15 N CA . 16509 1 53 . 1 1 15 15 ASN CB C 13 36.709 0.058 2 1 . . . . 15 N CB . 16509 1 54 . 1 1 15 15 ASN N N 15 115.084 0.018 6 1 . . . . 15 N N . 16509 1 55 . 1 1 16 16 HIS H H 1 7.817 0.002 8 1 . . . . 16 H H . 16509 1 56 . 1 1 16 16 HIS CA C 13 57.421 0.035 3 1 . . . . 16 H CA . 16509 1 57 . 1 1 16 16 HIS CB C 13 25.604 0.002 2 1 . . . . 16 H CB . 16509 1 58 . 1 1 16 16 HIS N N 15 109.073 0.024 8 1 . . . . 16 H N . 16509 1 59 . 1 1 17 17 ARG H H 1 7.618 0.001 5 1 . . . . 17 R H . 16509 1 60 . 1 1 17 17 ARG CA C 13 57.422 0.011 3 1 . . . . 17 R CA . 16509 1 61 . 1 1 17 17 ARG CB C 13 30.818 0.041 2 1 . . . . 17 R CB . 16509 1 62 . 1 1 17 17 ARG N N 15 118.744 0.016 5 1 . . . . 17 R N . 16509 1 63 . 1 1 18 18 CYS H H 1 8.389 0.002 6 1 . . . . 18 C H . 16509 1 64 . 1 1 18 18 CYS CA C 13 53.124 0.003 3 1 . . . . 18 C CA . 16509 1 65 . 1 1 18 18 CYS CB C 13 40.965 0.042 2 1 . . . . 18 C CB . 16509 1 66 . 1 1 18 18 CYS N N 15 120.395 0.061 6 1 . . . . 18 C N . 16509 1 67 . 1 1 19 19 ILE H H 1 8.943 0.003 6 1 . . . . 19 I H . 16509 1 68 . 1 1 19 19 ILE CA C 13 58.906 0.023 2 1 . . . . 19 I CA . 16509 1 69 . 1 1 19 19 ILE CB C 13 43.920 0.030 1 1 . . . . 19 I CB . 16509 1 70 . 1 1 19 19 ILE N N 15 115.555 0.033 6 1 . . . . 19 I N . 16509 1 71 . 1 1 20 20 SER H H 1 7.438 0.001 4 1 . . . . 20 S H . 16509 1 72 . 1 1 20 20 SER CA C 13 58.226 0.033 3 1 . . . . 20 S CA . 16509 1 73 . 1 1 20 20 SER CB C 13 62.817 0.137 2 1 . . . . 20 S CB . 16509 1 74 . 1 1 20 20 SER N N 15 114.160 0.012 4 1 . . . . 20 S N . 16509 1 75 . 1 1 21 21 LYS H H 1 8.543 0.002 6 1 . . . . 21 K H . 16509 1 76 . 1 1 21 21 LYS CA C 13 59.709 0.019 3 1 . . . . 21 K CA . 16509 1 77 . 1 1 21 21 LYS CB C 13 32.267 0.030 1 1 . . . . 21 K CB . 16509 1 78 . 1 1 21 21 LYS N N 15 125.118 0.012 6 1 . . . . 21 K N . 16509 1 79 . 1 1 22 22 GLN H H 1 8.123 0.003 5 1 . . . . 22 Q H . 16509 1 80 . 1 1 22 22 GLN CA C 13 57.594 0.009 3 1 . . . . 22 Q CA . 16509 1 81 . 1 1 22 22 GLN CB C 13 27.947 0.030 1 1 . . . . 22 Q CB . 16509 1 82 . 1 1 22 22 GLN N N 15 117.110 0.024 5 1 . . . . 22 Q N . 16509 1 83 . 1 1 23 23 TRP H H 1 7.292 0.002 5 1 . . . . 23 W H . 16509 1 84 . 1 1 23 23 TRP HE1 H 1 10.031 0.030 1 1 . . . . 23 W HE1 . 16509 1 85 . 1 1 23 23 TRP CA C 13 53.761 0.014 3 1 . . . . 23 W CA . 16509 1 86 . 1 1 23 23 TRP CB C 13 28.496 0.031 2 1 . . . . 23 W CB . 16509 1 87 . 1 1 23 23 TRP N N 15 116.388 0.018 5 1 . . . . 23 W N . 16509 1 88 . 1 1 23 23 TRP NE1 N 15 126.914 0.030 1 1 . . . . 23 W NE1 . 16509 1 89 . 1 1 24 24 LEU H H 1 7.433 0.001 6 1 . . . . 24 L H . 16509 1 90 . 1 1 24 24 LEU CA C 13 55.927 0.011 3 1 . . . . 24 L CA . 16509 1 91 . 1 1 24 24 LEU CB C 13 42.701 0.028 2 1 . . . . 24 L CB . 16509 1 92 . 1 1 24 24 LEU N N 15 125.322 0.025 6 1 . . . . 24 L N . 16509 1 93 . 1 1 25 25 CYS H H 1 8.742 0.004 6 1 . . . . 25 C H . 16509 1 94 . 1 1 25 25 CYS CA C 13 54.786 0.094 3 1 . . . . 25 C CA . 16509 1 95 . 1 1 25 25 CYS CB C 13 35.589 0.265 2 1 . . . . 25 C CB . 16509 1 96 . 1 1 25 25 CYS N N 15 120.792 0.024 6 1 . . . . 25 C N . 16509 1 97 . 1 1 26 26 ASP H H 1 9.925 0.005 6 1 . . . . 26 D H . 16509 1 98 . 1 1 26 26 ASP CA C 13 52.362 0.035 3 1 . . . . 26 D CA . 16509 1 99 . 1 1 26 26 ASP CB C 13 42.079 0.011 2 1 . . . . 26 D CB . 16509 1 100 . 1 1 26 26 ASP N N 15 121.103 0.023 6 1 . . . . 26 D N . 16509 1 101 . 1 1 27 27 GLY H H 1 9.630 0.005 6 1 . . . . 27 G H . 16509 1 102 . 1 1 27 27 GLY CA C 13 45.617 0.061 5 1 . . . . 27 G CA . 16509 1 103 . 1 1 27 27 GLY N N 15 111.354 0.056 6 1 . . . . 27 G N . 16509 1 104 . 1 1 28 28 SER H H 1 7.473 0.002 6 1 . . . . 28 S H . 16509 1 105 . 1 1 28 28 SER CA C 13 56.222 0.030 1 1 . . . . 28 S CA . 16509 1 106 . 1 1 28 28 SER CB C 13 64.405 0.030 1 1 . . . . 28 S CB . 16509 1 107 . 1 1 28 28 SER N N 15 113.534 0.017 6 1 . . . . 28 S N . 16509 1 108 . 1 1 29 29 ASP H H 1 9.086 0.030 1 1 . . . . 29 D H . 16509 1 109 . 1 1 29 29 ASP CA C 13 53.602 0.004 2 1 . . . . 29 D CA . 16509 1 110 . 1 1 29 29 ASP CB C 13 39.215 0.030 1 1 . . . . 29 D CB . 16509 1 111 . 1 1 29 29 ASP N N 15 129.111 0.030 1 1 . . . . 29 D N . 16509 1 112 . 1 1 30 30 ASP H H 1 10.102 0.003 6 1 . . . . 30 D H . 16509 1 113 . 1 1 30 30 ASP CA C 13 55.970 0.004 3 1 . . . . 30 D CA . 16509 1 114 . 1 1 30 30 ASP CB C 13 43.638 0.030 1 1 . . . . 30 D CB . 16509 1 115 . 1 1 30 30 ASP N N 15 127.559 0.033 6 1 . . . . 30 D N . 16509 1 116 . 1 1 31 31 CYS H H 1 8.860 0.002 5 1 . . . . 31 C H . 16509 1 117 . 1 1 31 31 CYS CA C 13 58.206 0.039 3 1 . . . . 31 C CA . 16509 1 118 . 1 1 31 31 CYS CB C 13 43.225 0.030 2 1 . . . . 31 C CB . 16509 1 119 . 1 1 31 31 CYS N N 15 119.150 0.020 5 1 . . . . 31 C N . 16509 1 120 . 1 1 32 32 GLY H H 1 9.180 0.002 6 1 . . . . 32 G H . 16509 1 121 . 1 1 32 32 GLY CA C 13 45.002 0.027 4 1 . . . . 32 G CA . 16509 1 122 . 1 1 32 32 GLY N N 15 110.490 0.010 6 1 . . . . 32 G N . 16509 1 123 . 1 1 33 33 ASP H H 1 7.162 0.002 5 1 . . . . 33 D H . 16509 1 124 . 1 1 33 33 ASP CA C 13 51.982 0.014 3 1 . . . . 33 D CA . 16509 1 125 . 1 1 33 33 ASP CB C 13 41.868 0.059 2 1 . . . . 33 D CB . 16509 1 126 . 1 1 33 33 ASP N N 15 116.801 0.010 5 1 . . . . 33 D N . 16509 1 127 . 1 1 34 34 GLY H H 1 9.473 0.004 5 1 . . . . 34 G H . 16509 1 128 . 1 1 34 34 GLY CA C 13 45.801 0.068 3 1 . . . . 34 G CA . 16509 1 129 . 1 1 34 34 GLY N N 15 110.408 0.017 5 1 . . . . 34 G N . 16509 1 130 . 1 1 35 35 SER H H 1 9.061 0.003 4 1 . . . . 35 S H . 16509 1 131 . 1 1 35 35 SER CA C 13 63.121 0.068 3 1 . . . . 35 S CA . 16509 1 132 . 1 1 35 35 SER N N 15 116.868 0.060 4 1 . . . . 35 S N . 16509 1 133 . 1 1 36 36 ASP H H 1 10.329 0.004 5 1 . . . . 36 D H . 16509 1 134 . 1 1 36 36 ASP CA C 13 54.374 0.010 2 1 . . . . 36 D CA . 16509 1 135 . 1 1 36 36 ASP CB C 13 40.526 0.169 2 1 . . . . 36 D CB . 16509 1 136 . 1 1 36 36 ASP N N 15 116.243 0.037 5 1 . . . . 36 D N . 16509 1 137 . 1 1 37 37 GLU H H 1 7.596 0.004 5 1 . . . . 37 E H . 16509 1 138 . 1 1 37 37 GLU CA C 13 54.303 0.027 3 1 . . . . 37 E CA . 16509 1 139 . 1 1 37 37 GLU CB C 13 30.423 0.030 1 1 . . . . 37 E CB . 16509 1 140 . 1 1 37 37 GLU N N 15 118.218 0.099 5 1 . . . . 37 E N . 16509 1 141 . 1 1 38 38 ALA H H 1 6.628 0.003 5 1 . . . . 38 A H . 16509 1 142 . 1 1 38 38 ALA CA C 13 51.793 0.014 3 1 . . . . 38 A CA . 16509 1 143 . 1 1 38 38 ALA CB C 13 19.265 0.030 1 1 . . . . 38 A CB . 16509 1 144 . 1 1 38 38 ALA N N 15 122.642 0.019 5 1 . . . . 38 A N . 16509 1 145 . 1 1 39 39 ALA H H 1 7.661 0.003 5 1 . . . . 39 A H . 16509 1 146 . 1 1 39 39 ALA CA C 13 54.736 0.015 3 1 . . . . 39 A CA . 16509 1 147 . 1 1 39 39 ALA CB C 13 18.697 0.018 2 1 . . . . 39 A CB . 16509 1 148 . 1 1 39 39 ALA N N 15 121.824 0.027 5 1 . . . . 39 A N . 16509 1 149 . 1 1 40 40 HIS H H 1 7.837 0.002 6 1 . . . . 40 H H . 16509 1 150 . 1 1 40 40 HIS CA C 13 57.127 0.019 3 1 . . . . 40 H CA . 16509 1 151 . 1 1 40 40 HIS CB C 13 28.805 0.030 1 1 . . . . 40 H CB . 16509 1 152 . 1 1 40 40 HIS N N 15 114.728 0.033 6 1 . . . . 40 H N . 16509 1 153 . 1 1 41 41 CYS H H 1 7.805 0.004 5 1 . . . . 41 C H . 16509 1 154 . 1 1 41 41 CYS CA C 13 54.462 0.030 1 1 . . . . 41 C CA . 16509 1 155 . 1 1 41 41 CYS CB C 13 37.410 0.030 1 1 . . . . 41 C CB . 16509 1 156 . 1 1 41 41 CYS N N 15 117.903 0.031 5 1 . . . . 41 C N . 16509 1 157 . 1 1 42 42 GLU H H 1 8.122 0.030 1 1 . . . . 42 E H . 16509 1 158 . 1 1 42 42 GLU CA C 13 54.451 0.047 2 1 . . . . 42 E CA . 16509 1 159 . 1 1 42 42 GLU N N 15 120.562 0.030 1 1 . . . . 42 E N . 16509 1 160 . 1 1 43 43 GLY H H 1 8.290 0.012 5 1 . . . . 43 G H . 16509 1 161 . 1 1 43 43 GLY CA C 13 45.683 0.027 2 1 . . . . 43 G CA . 16509 1 162 . 1 1 43 43 GLY N N 15 109.129 0.037 5 1 . . . . 43 G N . 16509 1 163 . 1 1 46 46 CYS CA C 13 54.907 0.030 1 1 . . . . 46 C CA . 16509 1 164 . 1 1 46 46 CYS CB C 13 41.465 0.030 1 1 . . . . 46 C CB . 16509 1 165 . 1 1 47 47 GLY H H 1 8.288 0.010 3 1 . . . . 47 G H . 16509 1 166 . 1 1 47 47 GLY N N 15 109.190 0.078 3 1 . . . . 47 G N . 16509 1 167 . 1 1 48 48 PRO CA C 13 64.310 0.072 2 1 . . . . 48 P CA . 16509 1 168 . 1 1 49 49 SER H H 1 8.578 0.009 4 1 . . . . 49 S H . 16509 1 169 . 1 1 49 49 SER CA C 13 58.209 0.030 1 1 . . . . 49 S CA . 16509 1 170 . 1 1 49 49 SER N N 15 113.334 0.040 4 1 . . . . 49 S N . 16509 1 171 . 1 1 54 54 PRO CA C 13 64.178 0.030 1 1 . . . . 54 P CA . 16509 1 172 . 1 1 55 55 GLY H H 1 8.854 0.007 3 1 . . . . 55 G H . 16509 1 173 . 1 1 55 55 GLY CA C 13 45.771 0.030 1 1 . . . . 55 G CA . 16509 1 174 . 1 1 55 55 GLY N N 15 110.903 0.002 3 1 . . . . 55 G N . 16509 1 175 . 1 1 56 56 THR H H 1 7.753 0.030 1 1 . . . . 56 T H . 16509 1 176 . 1 1 56 56 THR N N 15 110.565 0.030 1 1 . . . . 56 T N . 16509 1 177 . 1 1 64 64 TRP HE1 H 1 9.918 0.030 1 1 . . . . 64 W HE1 . 16509 1 178 . 1 1 64 64 TRP NE1 N 15 126.105 0.030 1 1 . . . . 64 W NE1 . 16509 1 179 . 1 1 66 66 CYS CA C 13 54.772 0.030 1 1 . . . . 66 C CA . 16509 1 180 . 1 1 67 67 ASP H H 1 9.689 0.009 4 1 . . . . 67 D H . 16509 1 181 . 1 1 67 67 ASP CA C 13 52.739 0.030 1 1 . . . . 67 D CA . 16509 1 182 . 1 1 67 67 ASP N N 15 121.323 0.079 4 1 . . . . 67 D N . 16509 1 183 . 1 1 71 71 ASP H H 1 10.118 0.030 1 1 . . . . 71 D H . 16509 1 184 . 1 1 71 71 ASP N N 15 129.140 0.030 1 1 . . . . 71 D N . 16509 1 185 . 1 1 73 73 ALA CA C 13 55.643 0.003 2 1 . . . . 73 A CA . 16509 1 186 . 1 1 74 74 ASP H H 1 8.101 0.003 4 1 . . . . 74 D H . 16509 1 187 . 1 1 74 74 ASP CA C 13 52.650 0.009 3 1 . . . . 74 D CA . 16509 1 188 . 1 1 74 74 ASP N N 15 113.485 0.019 4 1 . . . . 74 D N . 16509 1 189 . 1 1 75 75 GLY H H 1 8.289 0.002 4 1 . . . . 75 G H . 16509 1 190 . 1 1 75 75 GLY CA C 13 46.257 0.071 3 1 . . . . 75 G CA . 16509 1 191 . 1 1 75 75 GLY N N 15 105.687 0.028 4 1 . . . . 75 G N . 16509 1 192 . 1 1 76 76 ALA H H 1 8.547 0.006 5 1 . . . . 76 A H . 16509 1 193 . 1 1 76 76 ALA CA C 13 56.077 0.030 1 1 . . . . 76 A CA . 16509 1 194 . 1 1 76 76 ALA CB C 13 19.801 0.030 1 1 . . . . 76 A CB . 16509 1 195 . 1 1 76 76 ALA N N 15 122.911 0.026 5 1 . . . . 76 A N . 16509 1 196 . 1 1 77 77 ASP CA C 13 55.043 0.010 2 1 . . . . 77 D CA . 16509 1 197 . 1 1 77 77 ASP CB C 13 42.102 0.030 1 1 . . . . 77 D CB . 16509 1 198 . 1 1 78 78 GLU H H 1 7.572 0.005 5 1 . . . . 78 E H . 16509 1 199 . 1 1 78 78 GLU CA C 13 54.153 0.022 2 1 . . . . 78 E CA . 16509 1 200 . 1 1 78 78 GLU CB C 13 30.406 0.030 1 1 . . . . 78 E CB . 16509 1 201 . 1 1 78 78 GLU N N 15 115.744 0.041 5 1 . . . . 78 E N . 16509 1 202 . 1 1 79 79 SER H H 1 7.368 0.006 4 1 . . . . 79 S H . 16509 1 203 . 1 1 79 79 SER CA C 13 57.578 0.033 2 1 . . . . 79 S CA . 16509 1 204 . 1 1 79 79 SER CB C 13 67.910 0.030 1 1 . . . . 79 S CB . 16509 1 205 . 1 1 79 79 SER N N 15 116.114 0.030 4 1 . . . . 79 S N . 16509 1 206 . 1 1 80 80 ILE H H 1 8.730 0.001 2 1 . . . . 80 I H . 16509 1 207 . 1 1 80 80 ILE CA C 13 63.898 0.026 3 1 . . . . 80 I CA . 16509 1 208 . 1 1 80 80 ILE N N 15 120.735 0.030 2 1 . . . . 80 I N . 16509 1 209 . 1 1 81 81 ALA H H 1 8.147 0.005 5 1 . . . . 81 A H . 16509 1 210 . 1 1 81 81 ALA CA C 13 54.789 0.013 3 1 . . . . 81 A CA . 16509 1 211 . 1 1 81 81 ALA CB C 13 18.088 0.030 1 1 . . . . 81 A CB . 16509 1 212 . 1 1 81 81 ALA N N 15 124.861 0.016 5 1 . . . . 81 A N . 16509 1 213 . 1 1 82 82 ALA H H 1 7.340 0.009 4 1 . . . . 82 A H . 16509 1 214 . 1 1 82 82 ALA CA C 13 51.749 0.010 3 1 . . . . 82 A CA . 16509 1 215 . 1 1 82 82 ALA CB C 13 19.782 0.030 1 1 . . . . 82 A CB . 16509 1 216 . 1 1 82 82 ALA N N 15 118.745 0.020 4 1 . . . . 82 A N . 16509 1 217 . 1 1 83 83 GLY H H 1 7.890 0.005 6 1 . . . . 83 G H . 16509 1 218 . 1 1 83 83 GLY CA C 13 44.972 0.026 3 1 . . . . 83 G CA . 16509 1 219 . 1 1 83 83 GLY N N 15 104.436 0.083 6 1 . . . . 83 G N . 16509 1 220 . 1 1 84 84 CYS H H 1 7.307 0.005 5 1 . . . . 84 C H . 16509 1 221 . 1 1 84 84 CYS CA C 13 52.676 0.035 4 1 . . . . 84 C CA . 16509 1 222 . 1 1 84 84 CYS CB C 13 33.931 0.007 2 1 . . . . 84 C CB . 16509 1 223 . 1 1 84 84 CYS N N 15 117.719 0.052 5 1 . . . . 84 C N . 16509 1 224 . 1 1 85 85 LEU H H 1 8.150 0.003 6 1 . . . . 85 L H . 16509 1 225 . 1 1 85 85 LEU CA C 13 55.049 0.005 3 1 . . . . 85 L CA . 16509 1 226 . 1 1 85 85 LEU CB C 13 42.718 0.030 1 1 . . . . 85 L CB . 16509 1 227 . 1 1 85 85 LEU N N 15 122.934 0.042 6 1 . . . . 85 L N . 16509 1 228 . 1 1 86 86 TYR H H 1 8.021 0.001 5 1 . . . . 86 Y H . 16509 1 229 . 1 1 86 86 TYR CA C 13 57.386 0.010 2 1 . . . . 86 Y CA . 16509 1 230 . 1 1 86 86 TYR CB C 13 38.780 0.030 1 1 . . . . 86 Y CB . 16509 1 231 . 1 1 86 86 TYR N N 15 119.822 0.023 5 1 . . . . 86 Y N . 16509 1 232 . 1 1 87 87 ASN H H 1 8.302 0.002 4 1 . . . . 87 N H . 16509 1 233 . 1 1 87 87 ASN CA C 13 52.978 0.023 3 1 . . . . 87 N CA . 16509 1 234 . 1 1 87 87 ASN CB C 13 39.148 0.021 2 1 . . . . 87 N CB . 16509 1 235 . 1 1 87 87 ASN N N 15 119.675 0.048 4 1 . . . . 87 N N . 16509 1 236 . 1 1 88 88 SER H H 1 8.143 0.003 6 1 . . . . 88 S H . 16509 1 237 . 1 1 88 88 SER CA C 13 58.447 0.014 3 1 . . . . 88 S CA . 16509 1 238 . 1 1 88 88 SER CB C 13 64.320 0.030 1 1 . . . . 88 S CB . 16509 1 239 . 1 1 88 88 SER N N 15 115.322 0.028 6 1 . . . . 88 S N . 16509 1 240 . 1 1 89 89 THR H H 1 8.023 0.001 5 1 . . . . 89 T H . 16509 1 241 . 1 1 89 89 THR CA C 13 61.741 0.036 3 1 . . . . 89 T CA . 16509 1 242 . 1 1 89 89 THR CB C 13 70.232 0.030 1 1 . . . . 89 T CB . 16509 1 243 . 1 1 89 89 THR N N 15 115.470 0.026 5 1 . . . . 89 T N . 16509 1 244 . 1 1 90 90 CYS H H 1 8.328 0.002 5 1 . . . . 90 C H . 16509 1 245 . 1 1 90 90 CYS CA C 13 53.190 0.024 3 1 . . . . 90 C CA . 16509 1 246 . 1 1 90 90 CYS CB C 13 38.040 0.040 2 1 . . . . 90 C CB . 16509 1 247 . 1 1 90 90 CYS N N 15 120.715 0.012 5 1 . . . . 90 C N . 16509 1 248 . 1 1 91 91 ASP H H 1 9.048 0.006 6 1 . . . . 91 D H . 16509 1 249 . 1 1 91 91 ASP CA C 13 53.706 0.050 3 1 . . . . 91 D CA . 16509 1 250 . 1 1 91 91 ASP CB C 13 42.464 0.030 1 1 . . . . 91 D CB . 16509 1 251 . 1 1 91 91 ASP N N 15 123.271 0.046 6 1 . . . . 91 D N . 16509 1 252 . 1 1 92 92 ASP H H 1 8.362 0.002 5 1 . . . . 92 D H . 16509 1 253 . 1 1 92 92 ASP CA C 13 56.858 0.012 3 1 . . . . 92 D CA . 16509 1 254 . 1 1 92 92 ASP CB C 13 40.733 0.100 2 1 . . . . 92 D CB . 16509 1 255 . 1 1 92 92 ASP N N 15 118.565 0.020 5 1 . . . . 92 D N . 16509 1 256 . 1 1 93 93 ARG H H 1 8.653 0.002 6 1 . . . . 93 R H . 16509 1 257 . 1 1 93 93 ARG CA C 13 56.155 0.017 3 1 . . . . 93 R CA . 16509 1 258 . 1 1 93 93 ARG CB C 13 29.347 0.030 1 1 . . . . 93 R CB . 16509 1 259 . 1 1 93 93 ARG N N 15 116.776 0.067 6 1 . . . . 93 R N . 16509 1 260 . 1 1 94 94 GLU H H 1 7.971 0.002 5 1 . . . . 94 E H . 16509 1 261 . 1 1 94 94 GLU CA C 13 55.288 0.056 3 1 . . . . 94 E CA . 16509 1 262 . 1 1 94 94 GLU CB C 13 33.328 0.001 2 1 . . . . 94 E CB . 16509 1 263 . 1 1 94 94 GLU N N 15 119.830 0.026 5 1 . . . . 94 E N . 16509 1 264 . 1 1 95 95 PHE H H 1 9.539 0.003 6 1 . . . . 95 F H . 16509 1 265 . 1 1 95 95 PHE CA C 13 55.736 0.011 3 1 . . . . 95 F CA . 16509 1 266 . 1 1 95 95 PHE CB C 13 42.722 0.030 1 1 . . . . 95 F CB . 16509 1 267 . 1 1 95 95 PHE N N 15 122.127 0.021 6 1 . . . . 95 F N . 16509 1 268 . 1 1 96 96 MET H H 1 7.641 0.002 5 1 . . . . 96 M H . 16509 1 269 . 1 1 96 96 MET CA C 13 54.600 0.014 3 1 . . . . 96 M CA . 16509 1 270 . 1 1 96 96 MET CB C 13 34.445 0.008 2 1 . . . . 96 M CB . 16509 1 271 . 1 1 96 96 MET N N 15 126.472 0.029 5 1 . . . . 96 M N . 16509 1 272 . 1 1 97 97 CYS H H 1 8.944 0.002 6 1 . . . . 97 C H . 16509 1 273 . 1 1 97 97 CYS CA C 13 55.498 0.009 3 1 . . . . 97 C CA . 16509 1 274 . 1 1 97 97 CYS CB C 13 41.954 0.019 2 1 . . . . 97 C CB . 16509 1 275 . 1 1 97 97 CYS N N 15 126.484 0.025 6 1 . . . . 97 C N . 16509 1 276 . 1 1 98 98 GLN H H 1 9.202 0.005 6 1 . . . . 98 Q H . 16509 1 277 . 1 1 98 98 GLN CA C 13 59.713 0.020 3 1 . . . . 98 Q CA . 16509 1 278 . 1 1 98 98 GLN CB C 13 27.460 0.012 2 1 . . . . 98 Q CB . 16509 1 279 . 1 1 98 98 GLN N N 15 125.254 0.074 6 1 . . . . 98 Q N . 16509 1 280 . 1 1 99 99 ASN H H 1 7.998 0.001 6 1 . . . . 99 N H . 16509 1 281 . 1 1 99 99 ASN CA C 13 52.680 0.012 3 1 . . . . 99 N CA . 16509 1 282 . 1 1 99 99 ASN CB C 13 36.779 0.015 2 1 . . . . 99 N CB . 16509 1 283 . 1 1 99 99 ASN N N 15 116.338 0.030 6 1 . . . . 99 N N . 16509 1 284 . 1 1 100 100 ARG H H 1 8.114 0.002 6 1 . . . . 100 R H . 16509 1 285 . 1 1 100 100 ARG CA C 13 58.791 0.002 3 1 . . . . 100 R CA . 16509 1 286 . 1 1 100 100 ARG CB C 13 26.742 0.113 2 1 . . . . 100 R CB . 16509 1 287 . 1 1 100 100 ARG N N 15 110.438 0.016 6 1 . . . . 100 R N . 16509 1 288 . 1 1 101 101 GLN H H 1 7.313 0.002 6 1 . . . . 101 Q H . 16509 1 289 . 1 1 101 101 GLN CA C 13 56.647 0.007 3 1 . . . . 101 Q CA . 16509 1 290 . 1 1 101 101 GLN CB C 13 29.517 0.102 2 1 . . . . 101 Q CB . 16509 1 291 . 1 1 101 101 GLN N N 15 118.900 0.034 6 1 . . . . 101 Q N . 16509 1 292 . 1 1 102 102 CYS H H 1 8.456 0.001 6 1 . . . . 102 C H . 16509 1 293 . 1 1 102 102 CYS CA C 13 53.933 0.026 3 1 . . . . 102 C CA . 16509 1 294 . 1 1 102 102 CYS CB C 13 42.559 0.030 1 1 . . . . 102 C CB . 16509 1 295 . 1 1 102 102 CYS N N 15 122.040 0.010 6 1 . . . . 102 C N . 16509 1 296 . 1 1 103 103 ILE H H 1 9.061 0.002 5 1 . . . . 103 I H . 16509 1 297 . 1 1 103 103 ILE CA C 13 58.526 0.030 1 1 . . . . 103 I CA . 16509 1 298 . 1 1 103 103 ILE CB C 13 40.526 0.030 1 1 . . . . 103 I CB . 16509 1 299 . 1 1 103 103 ILE N N 15 116.979 0.046 5 1 . . . . 103 I N . 16509 1 300 . 1 1 104 104 PRO CA C 13 63.867 0.045 2 1 . . . . 104 P CA . 16509 1 301 . 1 1 105 105 LYS H H 1 8.408 0.001 5 1 . . . . 105 K H . 16509 1 302 . 1 1 105 105 LYS CA C 13 59.943 0.010 2 1 . . . . 105 K CA . 16509 1 303 . 1 1 105 105 LYS CB C 13 32.152 0.030 1 1 . . . . 105 K CB . 16509 1 304 . 1 1 105 105 LYS N N 15 122.507 0.024 5 1 . . . . 105 K N . 16509 1 305 . 1 1 106 106 HIS H H 1 7.947 0.006 4 1 . . . . 106 H H . 16509 1 306 . 1 1 106 106 HIS CA C 13 57.206 0.017 3 1 . . . . 106 H CA . 16509 1 307 . 1 1 106 106 HIS CB C 13 28.775 0.157 2 1 . . . . 106 H CB . 16509 1 308 . 1 1 106 106 HIS N N 15 113.526 0.023 4 1 . . . . 106 H N . 16509 1 309 . 1 1 107 107 PHE H H 1 7.438 0.003 6 1 . . . . 107 F H . 16509 1 310 . 1 1 107 107 PHE CA C 13 54.364 0.010 2 1 . . . . 107 F CA . 16509 1 311 . 1 1 107 107 PHE CB C 13 36.810 0.030 1 1 . . . . 107 F CB . 16509 1 312 . 1 1 107 107 PHE N N 15 117.499 0.030 6 1 . . . . 107 F N . 16509 1 313 . 1 1 108 108 VAL H H 1 7.622 0.001 4 1 . . . . 108 V H . 16509 1 314 . 1 1 108 108 VAL CA C 13 64.024 0.066 3 1 . . . . 108 V CA . 16509 1 315 . 1 1 108 108 VAL CB C 13 31.444 0.060 2 1 . . . . 108 V CB . 16509 1 316 . 1 1 108 108 VAL N N 15 126.766 0.053 4 1 . . . . 108 V N . 16509 1 317 . 1 1 109 109 CYS H H 1 8.730 0.002 6 1 . . . . 109 C H . 16509 1 318 . 1 1 109 109 CYS CA C 13 55.078 0.019 3 1 . . . . 109 C CA . 16509 1 319 . 1 1 109 109 CYS CB C 13 33.441 0.132 2 1 . . . . 109 C CB . 16509 1 320 . 1 1 109 109 CYS N N 15 123.418 0.021 6 1 . . . . 109 C N . 16509 1 321 . 1 1 110 110 ASP H H 1 10.083 0.001 6 1 . . . . 110 D H . 16509 1 322 . 1 1 110 110 ASP CA C 13 52.650 0.010 3 1 . . . . 110 D CA . 16509 1 323 . 1 1 110 110 ASP CB C 13 41.709 0.067 2 1 . . . . 110 D CB . 16509 1 324 . 1 1 110 110 ASP N N 15 121.802 0.049 6 1 . . . . 110 D N . 16509 1 325 . 1 1 111 111 HIS H H 1 9.041 0.002 6 1 . . . . 111 H H . 16509 1 326 . 1 1 111 111 HIS CA C 13 60.387 0.009 3 1 . . . . 111 H CA . 16509 1 327 . 1 1 111 111 HIS CB C 13 26.885 0.015 2 1 . . . . 111 H CB . 16509 1 328 . 1 1 111 111 HIS N N 15 112.547 0.028 6 1 . . . . 111 H N . 16509 1 329 . 1 1 112 112 ASP H H 1 7.631 0.001 6 1 . . . . 112 D H . 16509 1 330 . 1 1 112 112 ASP CA C 13 53.451 0.003 2 1 . . . . 112 D CA . 16509 1 331 . 1 1 112 112 ASP CB C 13 41.694 0.030 1 1 . . . . 112 D CB . 16509 1 332 . 1 1 112 112 ASP N N 15 119.856 0.020 6 1 . . . . 112 D N . 16509 1 333 . 1 1 113 113 ARG H H 1 9.210 0.010 2 1 . . . . 113 R H . 16509 1 334 . 1 1 113 113 ARG CA C 13 57.273 0.029 2 1 . . . . 113 R CA . 16509 1 335 . 1 1 113 113 ARG CB C 13 28.716 0.030 1 1 . . . . 113 R CB . 16509 1 336 . 1 1 113 113 ARG N N 15 127.213 0.090 2 1 . . . . 113 R N . 16509 1 337 . 1 1 114 114 ASP H H 1 10.126 0.003 6 1 . . . . 114 D H . 16509 1 338 . 1 1 114 114 ASP CA C 13 56.686 0.017 2 1 . . . . 114 D CA . 16509 1 339 . 1 1 114 114 ASP CB C 13 43.947 0.030 1 1 . . . . 114 D CB . 16509 1 340 . 1 1 114 114 ASP N N 15 129.151 0.076 6 1 . . . . 114 D N . 16509 1 341 . 1 1 115 115 CYS H H 1 8.357 0.005 4 1 . . . . 115 C H . 16509 1 342 . 1 1 115 115 CYS CA C 13 55.172 0.050 2 1 . . . . 115 C CA . 16509 1 343 . 1 1 115 115 CYS CB C 13 42.386 0.030 1 1 . . . . 115 C CB . 16509 1 344 . 1 1 115 115 CYS N N 15 118.559 0.011 4 1 . . . . 115 C N . 16509 1 345 . 1 1 116 116 ALA H H 1 9.690 0.002 4 1 . . . . 116 A H . 16509 1 346 . 1 1 116 116 ALA CA C 13 55.259 0.010 3 1 . . . . 116 A CA . 16509 1 347 . 1 1 116 116 ALA CB C 13 18.028 0.030 1 1 . . . . 116 A CB . 16509 1 348 . 1 1 116 116 ALA N N 15 129.232 0.032 4 1 . . . . 116 A N . 16509 1 349 . 1 1 117 117 ASP H H 1 7.885 0.003 5 1 . . . . 117 D H . 16509 1 350 . 1 1 117 117 ASP CA C 13 52.745 0.017 3 1 . . . . 117 D CA . 16509 1 351 . 1 1 117 117 ASP CB C 13 40.949 0.024 3 1 . . . . 117 D CB . 16509 1 352 . 1 1 117 117 ASP N N 15 112.176 0.019 5 1 . . . . 117 D N . 16509 1 353 . 1 1 118 118 GLY H H 1 8.130 0.004 7 1 . . . . 118 G H . 16509 1 354 . 1 1 118 118 GLY CA C 13 46.261 0.058 4 1 . . . . 118 G CA . 16509 1 355 . 1 1 118 118 GLY N N 15 106.761 0.057 7 1 . . . . 118 G N . 16509 1 356 . 1 1 119 119 SER H H 1 8.728 0.002 5 1 . . . . 119 S H . 16509 1 357 . 1 1 119 119 SER CA C 13 61.853 0.015 3 1 . . . . 119 S CA . 16509 1 358 . 1 1 119 119 SER CB C 13 63.205 0.030 1 1 . . . . 119 S CB . 16509 1 359 . 1 1 119 119 SER N N 15 114.779 0.030 5 1 . . . . 119 S N . 16509 1 360 . 1 1 120 120 ASP H H 1 9.836 0.002 5 1 . . . . 120 D H . 16509 1 361 . 1 1 120 120 ASP CA C 13 54.562 0.004 3 1 . . . . 120 D CA . 16509 1 362 . 1 1 120 120 ASP CB C 13 40.502 0.141 2 1 . . . . 120 D CB . 16509 1 363 . 1 1 120 120 ASP N N 15 115.733 0.016 5 1 . . . . 120 D N . 16509 1 364 . 1 1 121 121 GLU H H 1 7.725 0.002 6 1 . . . . 121 E H . 16509 1 365 . 1 1 121 121 GLU CA C 13 53.359 0.007 3 1 . . . . 121 E CA . 16509 1 366 . 1 1 121 121 GLU CB C 13 29.186 0.006 2 1 . . . . 121 E CB . 16509 1 367 . 1 1 121 121 GLU N N 15 119.631 0.029 6 1 . . . . 121 E N . 16509 1 368 . 1 1 122 122 SER H H 1 7.236 0.001 6 1 . . . . 122 S H . 16509 1 369 . 1 1 122 122 SER CA C 13 57.173 0.030 1 1 . . . . 122 S CA . 16509 1 370 . 1 1 122 122 SER CB C 13 64.377 0.030 1 1 . . . . 122 S CB . 16509 1 371 . 1 1 122 122 SER N N 15 117.234 0.016 6 1 . . . . 122 S N . 16509 1 372 . 1 1 123 123 PRO CA C 13 64.612 0.054 2 1 . . . . 123 P CA . 16509 1 373 . 1 1 123 123 PRO CB C 13 31.761 0.030 1 1 . . . . 123 P CB . 16509 1 374 . 1 1 124 124 GLU H H 1 8.003 0.002 6 1 . . . . 124 E H . 16509 1 375 . 1 1 124 124 GLU CA C 13 57.058 0.043 3 1 . . . . 124 E CA . 16509 1 376 . 1 1 124 124 GLU CB C 13 29.139 0.008 2 1 . . . . 124 E CB . 16509 1 377 . 1 1 124 124 GLU N N 15 114.804 0.025 6 1 . . . . 124 E N . 16509 1 378 . 1 1 125 125 CYS H H 1 7.729 0.001 6 1 . . . . 125 C H . 16509 1 379 . 1 1 125 125 CYS CA C 13 56.162 0.019 3 1 . . . . 125 C CA . 16509 1 380 . 1 1 125 125 CYS CB C 13 36.788 0.023 2 1 . . . . 125 C CB . 16509 1 381 . 1 1 125 125 CYS N N 15 117.654 0.024 6 1 . . . . 125 C N . 16509 1 382 . 1 1 126 126 GLU H H 1 8.204 0.002 6 1 . . . . 126 E H . 16509 1 383 . 1 1 126 126 GLU CA C 13 55.290 0.033 3 1 . . . . 126 E CA . 16509 1 384 . 1 1 126 126 GLU CB C 13 29.276 0.083 2 1 . . . . 126 E CB . 16509 1 385 . 1 1 126 126 GLU N N 15 121.919 0.027 6 1 . . . . 126 E N . 16509 1 386 . 1 1 127 127 TYR H H 1 7.956 0.003 6 1 . . . . 127 Y H . 16509 1 387 . 1 1 127 127 TYR CA C 13 55.900 0.030 1 1 . . . . 127 Y CA . 16509 1 388 . 1 1 127 127 TYR CB C 13 37.956 0.030 1 1 . . . . 127 Y CB . 16509 1 389 . 1 1 127 127 TYR N N 15 121.489 0.033 6 1 . . . . 127 Y N . 16509 1 390 . 1 1 128 128 PRO CA C 13 63.695 0.030 1 1 . . . . 128 P CA . 16509 1 391 . 1 1 128 128 PRO CB C 13 32.086 0.030 1 1 . . . . 128 P CB . 16509 1 392 . 1 1 129 129 THR H H 1 7.837 0.002 5 1 . . . . 129 T H . 16509 1 393 . 1 1 129 129 THR CA C 13 63.107 0.030 1 1 . . . . 129 T CA . 16509 1 394 . 1 1 129 129 THR CB C 13 71.257 0.030 1 1 . . . . 129 T CB . 16509 1 395 . 1 1 129 129 THR N N 15 118.814 0.019 5 1 . . . . 129 T N . 16509 1 stop_ save_