data_18816 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18816 _Entry.Title ; Solution structure of the tenth complement type repeat of human megalin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-11-01 _Entry.Accession_date 2012-11-01 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Robert Dagil . . . 18816 2 Birthe Kragelund . . . 18816 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18816 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Complement type repeat' . 18816 'ldl receptor family' . 18816 lrp2 . 18816 megalin . 18816 receptor . 18816 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18816 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 164 18816 '15N chemical shifts' 44 18816 '1H chemical shifts' 243 18816 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-03-25 2012-11-01 update BMRB 'update entry citation' 18816 1 . . 2013-01-07 2012-11-01 original author 'original release' 18816 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2FYJ 'NMR Solution structure of calcium-loaded LRP double module' 18816 PDB 2i1p 'Solution structure of the twelfth cysteine-rich ligand-binding repeat in rat megalin' 18816 PDB 2M0P 'BMRB Entry Tracking System' 18816 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18816 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23275343 _Citation.Full_citation . _Citation.Title 'Gentamicin binds to the megalin receptor as a competitive inhibitor using the common ligand binding motif of complement type repeats: insight from the nmr structure of the 10th complement type repeat domain alone and in complex with gentamicin.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 288 _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 4424 _Citation.Page_last 4435 _Citation.Year 2013 _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 Robert Dagil . . . 18816 1 2 Charlotte Nykjaer . . . 18816 1 3 Anders Bonvin . . . 18816 1 4 'Alexandre M J J' Kragelund . . . 18816 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18816 _Assembly.ID 1 _Assembly.Name CR10 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _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 CR10 1 $CR10 A . yes native no no . . . 18816 1 2 'Calcium ion' 2 $entity_CA A . no native no no . . . 18816 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 CR10 1 CYS 7 7 SG . 1 CR10 1 CYS 19 19 SG . CR10 1109 CYS SG . CR10 1121 CYS SG 18816 1 2 disulfide single . 1 CR10 1 CYS 14 14 SG . 1 CR10 1 CYS 32 32 SG . CR10 1116 CYS SG . CR10 1134 CYS SG 18816 1 3 disulfide single . 1 CR10 1 CYS 26 26 SG . 1 CR10 1 CYS 41 41 SG . CR10 1128 CYS SG . CR10 1143 CYS SG 18816 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CR10 _Entity.Sf_category entity _Entity.Sf_framecode CR10 _Entity.Entry_ID 18816 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CR10 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; THAPASCLDTQYTCDNHQCI SKNWVCDTDNDCGDGSDEKN CNSTETHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 1103-1148 _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 52 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5045.292 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no PDB 2M0P . "Solution Structure Of The Tenth Complement Type Repeat Of Human Megalin" . . . . . 100.00 52 100.00 100.00 8.98e-28 . . . . 18816 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1103 THR . 18816 1 2 1104 HIS . 18816 1 3 1105 ALA . 18816 1 4 1106 PRO . 18816 1 5 1107 ALA . 18816 1 6 1108 SER . 18816 1 7 1109 CYS . 18816 1 8 1110 LEU . 18816 1 9 1111 ASP . 18816 1 10 1112 THR . 18816 1 11 1113 GLN . 18816 1 12 1114 TYR . 18816 1 13 1115 THR . 18816 1 14 1116 CYS . 18816 1 15 1117 ASP . 18816 1 16 1118 ASN . 18816 1 17 1119 HIS . 18816 1 18 1120 GLN . 18816 1 19 1121 CYS . 18816 1 20 1122 ILE . 18816 1 21 1123 SER . 18816 1 22 1124 LYS . 18816 1 23 1125 ASN . 18816 1 24 1126 TRP . 18816 1 25 1127 VAL . 18816 1 26 1128 CYS . 18816 1 27 1129 ASP . 18816 1 28 1130 THR . 18816 1 29 1131 ASP . 18816 1 30 1132 ASN . 18816 1 31 1133 ASP . 18816 1 32 1134 CYS . 18816 1 33 1135 GLY . 18816 1 34 1136 ASP . 18816 1 35 1137 GLY . 18816 1 36 1138 SER . 18816 1 37 1139 ASP . 18816 1 38 1140 GLU . 18816 1 39 1141 LYS . 18816 1 40 1142 ASN . 18816 1 41 1143 CYS . 18816 1 42 1144 ASN . 18816 1 43 1145 SER . 18816 1 44 1146 THR . 18816 1 45 1147 GLU . 18816 1 46 1148 THR . 18816 1 47 1149 HIS . 18816 1 48 1150 HIS . 18816 1 49 1151 HIS . 18816 1 50 1152 HIS . 18816 1 51 1153 HIS . 18816 1 52 1154 HIS . 18816 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 . THR 1 1 18816 1 . HIS 2 2 18816 1 . ALA 3 3 18816 1 . PRO 4 4 18816 1 . ALA 5 5 18816 1 . SER 6 6 18816 1 . CYS 7 7 18816 1 . LEU 8 8 18816 1 . ASP 9 9 18816 1 . THR 10 10 18816 1 . GLN 11 11 18816 1 . TYR 12 12 18816 1 . THR 13 13 18816 1 . CYS 14 14 18816 1 . ASP 15 15 18816 1 . ASN 16 16 18816 1 . HIS 17 17 18816 1 . GLN 18 18 18816 1 . CYS 19 19 18816 1 . ILE 20 20 18816 1 . SER 21 21 18816 1 . LYS 22 22 18816 1 . ASN 23 23 18816 1 . TRP 24 24 18816 1 . VAL 25 25 18816 1 . CYS 26 26 18816 1 . ASP 27 27 18816 1 . THR 28 28 18816 1 . ASP 29 29 18816 1 . ASN 30 30 18816 1 . ASP 31 31 18816 1 . CYS 32 32 18816 1 . GLY 33 33 18816 1 . ASP 34 34 18816 1 . GLY 35 35 18816 1 . SER 36 36 18816 1 . ASP 37 37 18816 1 . GLU 38 38 18816 1 . LYS 39 39 18816 1 . ASN 40 40 18816 1 . CYS 41 41 18816 1 . ASN 42 42 18816 1 . SER 43 43 18816 1 . THR 44 44 18816 1 . GLU 45 45 18816 1 . THR 46 46 18816 1 . HIS 47 47 18816 1 . HIS 48 48 18816 1 . HIS 49 49 18816 1 . HIS 50 50 18816 1 . HIS 51 51 18816 1 . HIS 52 52 18816 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 18816 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name 'CALCIUM ION' _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 18816 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 18816 2 CA 'Three letter code' 18816 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CA $chem_comp_CA 18816 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 CA CA 18816 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 18816 _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 $CR10 . 9606 organism . 'Homo sapiens' Humans . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18816 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 18816 _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 $CR10 . 'recombinant technology' 'Pichia pastoris' . . . Pichia pastoris X33 . . . . . . . . . . . . . . . pPICaC . . . . . . 18816 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 18816 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _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 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _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 . _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 18816 CA [Ca++] SMILES CACTVS 3.341 18816 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 18816 CA [Ca+2] SMILES ACDLabs 10.04 18816 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 18816 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18816 CA InChI=1S/Ca/q+2 InChI InChI 1.03 18816 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 18816 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18816 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 CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 18816 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18816 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 6.5' _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 CR10 '[U-100% 13C; U-100% 15N]' . . 1 $CR10 . . 0.6 . . mM . . . . 18816 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18816 1 3 'calcium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18816 1 4 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 18816 1 5 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 18816 1 6 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 18816 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18816 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18816 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18816 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 CR10 '[U-100% 13C; U-100% 15N]' . . 1 $CR10 . . 0.6 . . mM . . . . 18816 2 2 'calcium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18816 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18816 2 4 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 18816 2 5 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 18816 2 6 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 18816 2 7 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18816 2 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 18816 _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' 0.2 . M 18816 1 pH 6.5 . pH 18816 1 pressure 1 . atm 18816 1 temperature 273 . K 18816 1 stop_ save_ ############################ # Computer software used # ############################ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 18816 _Software.ID 1 _Software.Name Analysis _Software.Version 2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 18816 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18816 1 'peak picking' 18816 1 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 18816 _Software.ID 2 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 18816 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18816 2 'structure solution' 18816 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 18816 _Software.ID 3 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18816 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18816 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 18816 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18816 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 18816 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'Carlsberg Research Center' _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 18816 _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 Varian INOVA . 750 . . . 18816 1 2 spectrometer_2 Varian INOVA . 800 . . . 18816 1 3 spectrometer_3 Bruker Avance . 800 'Carlsberg Research Center' . . 18816 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 18816 _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 . . . . . . . . . . . . . . . . 18816 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18816 1 3 '2D 1H-1H TOCSY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18816 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18816 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18816 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18816 1 7 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18816 1 8 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18816 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18816 1 10 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18816 1 11 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18816 1 12 '2D 1H-13C NOESY aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18816 1 13 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18816 1 14 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18816 1 15 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18816 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 18816 _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 internal indirect 0.251449530 . . . . . . . . . 18816 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 18816 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 18816 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 18816 _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' . . . 18816 1 4 '3D HNCO' . . . 18816 1 5 '3D HNCA' . . . 18816 1 6 '3D HNCACB' . . . 18816 1 7 '3D C(CO)NH' . . . 18816 1 8 '3D CBCA(CO)NH' . . . 18816 1 9 '3D HCCH-TOCSY' . . . 18816 1 10 '3D HN(CO)CA' . . . 18816 1 15 '3D 1H-15N TOCSY' . . . 18816 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 THR HA H 1 3.883 0.003 . 1 . . . A 1103 THR HA . 18816 1 2 . 1 1 1 1 THR HB H 1 4.144 0.022 . 1 . . . A 1103 THR HB . 18816 1 3 . 1 1 1 1 THR HG21 H 1 1.276 0.024 . 1 . . . A 1103 THR HG21 . 18816 1 4 . 1 1 1 1 THR HG22 H 1 1.276 0.024 . 1 . . . A 1103 THR HG22 . 18816 1 5 . 1 1 1 1 THR HG23 H 1 1.276 0.024 . 1 . . . A 1103 THR HG23 . 18816 1 6 . 1 1 1 1 THR CA C 13 61.234 0.014 . 1 . . . A 1103 THR CA . 18816 1 7 . 1 1 1 1 THR CB C 13 69.103 0.043 . 1 . . . A 1103 THR CB . 18816 1 8 . 1 1 1 1 THR CG2 C 13 20.852 0.000 . 1 . . . A 1103 THR CG2 . 18816 1 9 . 1 1 2 2 HIS HA H 1 4.650 0.008 . 1 . . . A 1104 HIS HA . 18816 1 10 . 1 1 2 2 HIS HB2 H 1 3.103 0.035 . 1 . . . A 1104 HIS HB2 . 18816 1 11 . 1 1 2 2 HIS HB3 H 1 3.178 0.027 . 1 . . . A 1104 HIS HB3 . 18816 1 12 . 1 1 2 2 HIS HD2 H 1 7.153 0.014 . 1 . . . A 1104 HIS HD2 . 18816 1 13 . 1 1 2 2 HIS CA C 13 55.840 0.030 . 1 . . . A 1104 HIS CA . 18816 1 14 . 1 1 2 2 HIS CB C 13 30.489 0.076 . 1 . . . A 1104 HIS CB . 18816 1 15 . 1 1 2 2 HIS CD2 C 13 119.657 0.000 . 1 . . . A 1104 HIS CD2 . 18816 1 16 . 1 1 3 3 ALA H H 1 8.461 0.004 . 1 . . . A 1105 ALA H . 18816 1 17 . 1 1 3 3 ALA HA H 1 4.592 0.007 . 1 . . . A 1105 ALA HA . 18816 1 18 . 1 1 3 3 ALA HB1 H 1 1.341 0.009 . 1 . . . A 1105 ALA HB1 . 18816 1 19 . 1 1 3 3 ALA HB2 H 1 1.341 0.009 . 1 . . . A 1105 ALA HB2 . 18816 1 20 . 1 1 3 3 ALA HB3 H 1 1.341 0.009 . 1 . . . A 1105 ALA HB3 . 18816 1 21 . 1 1 3 3 ALA C C 13 175.151 0.000 . 1 . . . A 1105 ALA C . 18816 1 22 . 1 1 3 3 ALA CA C 13 50.538 0.033 . 1 . . . A 1105 ALA CA . 18816 1 23 . 1 1 3 3 ALA CB C 13 18.262 0.043 . 1 . . . A 1105 ALA CB . 18816 1 24 . 1 1 3 3 ALA N N 15 127.611 0.007 . 1 . . . A 1105 ALA N . 18816 1 25 . 1 1 4 4 PRO HA H 1 4.416 0.015 . 1 . . . A 1106 PRO HA . 18816 1 26 . 1 1 4 4 PRO HB2 H 1 2.258 0.012 . 1 . . . A 1106 PRO HB2 . 18816 1 27 . 1 1 4 4 PRO HB3 H 1 1.898 0.010 . 1 . . . A 1106 PRO HB3 . 18816 1 28 . 1 1 4 4 PRO HG2 H 1 1.938 0.024 . 1 . . . A 1106 PRO HG2 . 18816 1 29 . 1 1 4 4 PRO HG3 H 1 1.950 0.014 . 1 . . . A 1106 PRO HG3 . 18816 1 30 . 1 1 4 4 PRO HD2 H 1 3.601 0.012 . 1 . . . A 1106 PRO HD2 . 18816 1 31 . 1 1 4 4 PRO HD3 H 1 3.736 0.022 . 1 . . . A 1106 PRO HD3 . 18816 1 32 . 1 1 4 4 PRO C C 13 176.392 0.000 . 1 . . . A 1106 PRO C . 18816 1 33 . 1 1 4 4 PRO CA C 13 62.876 0.026 . 1 . . . A 1106 PRO CA . 18816 1 34 . 1 1 4 4 PRO CB C 13 32.106 0.011 . 1 . . . A 1106 PRO CB . 18816 1 35 . 1 1 4 4 PRO CG C 13 27.380 0.023 . 1 . . . A 1106 PRO CG . 18816 1 36 . 1 1 4 4 PRO CD C 13 50.426 0.030 . 1 . . . A 1106 PRO CD . 18816 1 37 . 1 1 5 5 ALA H H 1 8.423 0.003 . 1 . . . A 1107 ALA H . 18816 1 38 . 1 1 5 5 ALA HA H 1 4.327 0.012 . 1 . . . A 1107 ALA HA . 18816 1 39 . 1 1 5 5 ALA HB1 H 1 1.400 0.011 . 1 . . . A 1107 ALA HB1 . 18816 1 40 . 1 1 5 5 ALA HB2 H 1 1.400 0.011 . 1 . . . A 1107 ALA HB2 . 18816 1 41 . 1 1 5 5 ALA HB3 H 1 1.400 0.011 . 1 . . . A 1107 ALA HB3 . 18816 1 42 . 1 1 5 5 ALA C C 13 177.560 0.032 . 1 . . . A 1107 ALA C . 18816 1 43 . 1 1 5 5 ALA CA C 13 52.423 0.044 . 1 . . . A 1107 ALA CA . 18816 1 44 . 1 1 5 5 ALA CB C 13 19.425 0.035 . 1 . . . A 1107 ALA CB . 18816 1 45 . 1 1 5 5 ALA N N 15 124.531 0.061 . 1 . . . A 1107 ALA N . 18816 1 46 . 1 1 6 6 SER H H 1 8.245 0.003 . 1 . . . A 1108 SER H . 18816 1 47 . 1 1 6 6 SER HA H 1 4.482 0.011 . 1 . . . A 1108 SER HA . 18816 1 48 . 1 1 6 6 SER HB2 H 1 3.832 0.009 . 1 . . . A 1108 SER HB2 . 18816 1 49 . 1 1 6 6 SER HB3 H 1 3.878 0.022 . 1 . . . A 1108 SER HB3 . 18816 1 50 . 1 1 6 6 SER C C 13 174.219 0.020 . 1 . . . A 1108 SER C . 18816 1 51 . 1 1 6 6 SER CA C 13 58.308 0.025 . 1 . . . A 1108 SER CA . 18816 1 52 . 1 1 6 6 SER CB C 13 64.274 0.037 . 1 . . . A 1108 SER CB . 18816 1 53 . 1 1 6 6 SER N N 15 115.092 0.013 . 1 . . . A 1108 SER N . 18816 1 54 . 1 1 7 7 CYS H H 1 8.456 0.004 . 1 . . . A 1109 CYS H . 18816 1 55 . 1 1 7 7 CYS HA H 1 4.911 0.009 . 1 . . . A 1109 CYS HA . 18816 1 56 . 1 1 7 7 CYS HB2 H 1 2.535 0.005 . 1 . . . A 1109 CYS HB2 . 18816 1 57 . 1 1 7 7 CYS HB3 H 1 3.136 0.009 . 1 . . . A 1109 CYS HB3 . 18816 1 58 . 1 1 7 7 CYS C C 13 175.594 0.010 . 1 . . . A 1109 CYS C . 18816 1 59 . 1 1 7 7 CYS CA C 13 52.983 0.022 . 1 . . . A 1109 CYS CA . 18816 1 60 . 1 1 7 7 CYS CB C 13 36.292 0.017 . 1 . . . A 1109 CYS CB . 18816 1 61 . 1 1 7 7 CYS N N 15 120.100 0.055 . 1 . . . A 1109 CYS N . 18816 1 62 . 1 1 8 8 LEU H H 1 8.382 0.003 . 1 . . . A 1110 LEU H . 18816 1 63 . 1 1 8 8 LEU HA H 1 4.425 0.007 . 1 . . . A 1110 LEU HA . 18816 1 64 . 1 1 8 8 LEU HB2 H 1 1.476 0.010 . 1 . . . A 1110 LEU HB2 . 18816 1 65 . 1 1 8 8 LEU HB3 H 1 1.691 0.009 . 1 . . . A 1110 LEU HB3 . 18816 1 66 . 1 1 8 8 LEU HG H 1 1.694 0.006 . 1 . . . A 1110 LEU HG . 18816 1 67 . 1 1 8 8 LEU HD11 H 1 0.851 0.011 . 1 . . . A 1110 LEU HD11 . 18816 1 68 . 1 1 8 8 LEU HD12 H 1 0.851 0.011 . 1 . . . A 1110 LEU HD12 . 18816 1 69 . 1 1 8 8 LEU HD13 H 1 0.851 0.011 . 1 . . . A 1110 LEU HD13 . 18816 1 70 . 1 1 8 8 LEU HD21 H 1 0.907 0.011 . 1 . . . A 1110 LEU HD21 . 18816 1 71 . 1 1 8 8 LEU HD22 H 1 0.907 0.011 . 1 . . . A 1110 LEU HD22 . 18816 1 72 . 1 1 8 8 LEU HD23 H 1 0.907 0.011 . 1 . . . A 1110 LEU HD23 . 18816 1 73 . 1 1 8 8 LEU C C 13 178.738 0.006 . 1 . . . A 1110 LEU C . 18816 1 74 . 1 1 8 8 LEU CA C 13 54.912 0.023 . 1 . . . A 1110 LEU CA . 18816 1 75 . 1 1 8 8 LEU CB C 13 43.342 0.016 . 1 . . . A 1110 LEU CB . 18816 1 76 . 1 1 8 8 LEU CG C 13 27.240 0.024 . 1 . . . A 1110 LEU CG . 18816 1 77 . 1 1 8 8 LEU CD1 C 13 25.261 0.099 . 1 . . . A 1110 LEU CD1 . 18816 1 78 . 1 1 8 8 LEU CD2 C 13 21.980 0.129 . 1 . . . A 1110 LEU CD2 . 18816 1 79 . 1 1 8 8 LEU N N 15 120.840 0.018 . 1 . . . A 1110 LEU N . 18816 1 80 . 1 1 9 9 ASP H H 1 8.846 0.004 . 1 . . . A 1111 ASP H . 18816 1 81 . 1 1 9 9 ASP HA H 1 4.457 0.009 . 1 . . . A 1111 ASP HA . 18816 1 82 . 1 1 9 9 ASP HB2 H 1 2.772 0.010 . 1 . . . A 1111 ASP HB2 . 18816 1 83 . 1 1 9 9 ASP HB3 H 1 2.776 0.006 . 1 . . . A 1111 ASP HB3 . 18816 1 84 . 1 1 9 9 ASP C C 13 176.752 0.001 . 1 . . . A 1111 ASP C . 18816 1 85 . 1 1 9 9 ASP CA C 13 56.796 0.028 . 1 . . . A 1111 ASP CA . 18816 1 86 . 1 1 9 9 ASP CB C 13 40.257 0.016 . 1 . . . A 1111 ASP CB . 18816 1 87 . 1 1 9 9 ASP N N 15 119.941 0.009 . 1 . . . A 1111 ASP N . 18816 1 88 . 1 1 10 10 THR H H 1 7.033 0.004 . 1 . . . A 1112 THR H . 18816 1 89 . 1 1 10 10 THR HA H 1 4.279 0.008 . 1 . . . A 1112 THR HA . 18816 1 90 . 1 1 10 10 THR HB H 1 4.531 0.005 . 1 . . . A 1112 THR HB . 18816 1 91 . 1 1 10 10 THR HG21 H 1 1.256 0.006 . 1 . . . A 1112 THR HG21 . 18816 1 92 . 1 1 10 10 THR HG22 H 1 1.256 0.006 . 1 . . . A 1112 THR HG22 . 18816 1 93 . 1 1 10 10 THR HG23 H 1 1.256 0.006 . 1 . . . A 1112 THR HG23 . 18816 1 94 . 1 1 10 10 THR C C 13 174.706 0.029 . 1 . . . A 1112 THR C . 18816 1 95 . 1 1 10 10 THR CA C 13 61.133 0.017 . 1 . . . A 1112 THR CA . 18816 1 96 . 1 1 10 10 THR CB C 13 68.731 0.014 . 1 . . . A 1112 THR CB . 18816 1 97 . 1 1 10 10 THR CG2 C 13 22.203 0.113 . 1 . . . A 1112 THR CG2 . 18816 1 98 . 1 1 10 10 THR N N 15 104.756 0.098 . 1 . . . A 1112 THR N . 18816 1 99 . 1 1 11 11 GLN H H 1 7.884 0.004 . 1 . . . A 1113 GLN H . 18816 1 100 . 1 1 11 11 GLN HA H 1 4.768 0.011 . 1 . . . A 1113 GLN HA . 18816 1 101 . 1 1 11 11 GLN HB2 H 1 1.875 0.008 . 1 . . . A 1113 GLN HB2 . 18816 1 102 . 1 1 11 11 GLN HB3 H 1 2.298 0.021 . 1 . . . A 1113 GLN HB3 . 18816 1 103 . 1 1 11 11 GLN HG2 H 1 2.207 0.010 . 1 . . . A 1113 GLN HG2 . 18816 1 104 . 1 1 11 11 GLN HG3 H 1 2.007 0.008 . 1 . . . A 1113 GLN HG3 . 18816 1 105 . 1 1 11 11 GLN HE21 H 1 7.678 0.002 . 1 . . . A 1113 GLN HE21 . 18816 1 106 . 1 1 11 11 GLN HE22 H 1 6.660 0.003 . 1 . . . A 1113 GLN HE22 . 18816 1 107 . 1 1 11 11 GLN C C 13 174.007 0.001 . 1 . . . A 1113 GLN C . 18816 1 108 . 1 1 11 11 GLN CA C 13 54.747 0.109 . 1 . . . A 1113 GLN CA . 18816 1 109 . 1 1 11 11 GLN CB C 13 32.110 0.004 . 1 . . . A 1113 GLN CB . 18816 1 110 . 1 1 11 11 GLN CG C 13 34.499 0.007 . 1 . . . A 1113 GLN CG . 18816 1 111 . 1 1 11 11 GLN N N 15 120.554 0.028 . 1 . . . A 1113 GLN N . 18816 1 112 . 1 1 11 11 GLN NE2 N 15 113.116 0.006 . 1 . . . A 1113 GLN NE2 . 18816 1 113 . 1 1 12 12 TYR H H 1 9.264 0.004 . 1 . . . A 1114 TYR H . 18816 1 114 . 1 1 12 12 TYR HA H 1 4.626 0.010 . 1 . . . A 1114 TYR HA . 18816 1 115 . 1 1 12 12 TYR HB2 H 1 2.570 0.011 . 1 . . . A 1114 TYR HB2 . 18816 1 116 . 1 1 12 12 TYR HB3 H 1 2.640 0.010 . 1 . . . A 1114 TYR HB3 . 18816 1 117 . 1 1 12 12 TYR HD1 H 1 6.971 0.009 . 1 . . . A 1114 TYR HD1 . 18816 1 118 . 1 1 12 12 TYR HD2 H 1 6.971 0.009 . 1 . . . A 1114 TYR HD2 . 18816 1 119 . 1 1 12 12 TYR HE1 H 1 6.759 0.014 . 1 . . . A 1114 TYR HE1 . 18816 1 120 . 1 1 12 12 TYR HE2 H 1 6.759 0.014 . 1 . . . A 1114 TYR HE2 . 18816 1 121 . 1 1 12 12 TYR C C 13 174.084 0.032 . 1 . . . A 1114 TYR C . 18816 1 122 . 1 1 12 12 TYR CA C 13 56.671 0.015 . 1 . . . A 1114 TYR CA . 18816 1 123 . 1 1 12 12 TYR CB C 13 41.321 0.018 . 1 . . . A 1114 TYR CB . 18816 1 124 . 1 1 12 12 TYR CD1 C 13 133.406 0.000 . 1 . . . A 1114 TYR CD1 . 18816 1 125 . 1 1 12 12 TYR CD2 C 13 133.406 0.000 . 1 . . . A 1114 TYR CD2 . 18816 1 126 . 1 1 12 12 TYR CE1 C 13 118.533 0.000 . 1 . . . A 1114 TYR CE1 . 18816 1 127 . 1 1 12 12 TYR CE2 C 13 118.533 0.000 . 1 . . . A 1114 TYR CE2 . 18816 1 128 . 1 1 12 12 TYR N N 15 122.637 0.042 . 1 . . . A 1114 TYR N . 18816 1 129 . 1 1 13 13 THR H H 1 7.521 0.003 . 1 . . . A 1115 THR H . 18816 1 130 . 1 1 13 13 THR HA H 1 4.623 0.009 . 1 . . . A 1115 THR HA . 18816 1 131 . 1 1 13 13 THR HB H 1 3.767 0.009 . 1 . . . A 1115 THR HB . 18816 1 132 . 1 1 13 13 THR HG21 H 1 1.125 0.009 . 1 . . . A 1115 THR HG21 . 18816 1 133 . 1 1 13 13 THR HG22 H 1 1.125 0.009 . 1 . . . A 1115 THR HG22 . 18816 1 134 . 1 1 13 13 THR HG23 H 1 1.125 0.009 . 1 . . . A 1115 THR HG23 . 18816 1 135 . 1 1 13 13 THR C C 13 173.489 0.037 . 1 . . . A 1115 THR C . 18816 1 136 . 1 1 13 13 THR CA C 13 61.609 0.016 . 1 . . . A 1115 THR CA . 18816 1 137 . 1 1 13 13 THR CB C 13 68.719 0.094 . 1 . . . A 1115 THR CB . 18816 1 138 . 1 1 13 13 THR CG2 C 13 20.645 0.030 . 1 . . . A 1115 THR CG2 . 18816 1 139 . 1 1 13 13 THR N N 15 123.073 0.050 . 1 . . . A 1115 THR N . 18816 1 140 . 1 1 14 14 CYS H H 1 8.809 0.005 . 1 . . . A 1116 CYS H . 18816 1 141 . 1 1 14 14 CYS HA H 1 4.500 0.017 . 1 . . . A 1116 CYS HA . 18816 1 142 . 1 1 14 14 CYS HB2 H 1 3.042 0.008 . 1 . . . A 1116 CYS HB2 . 18816 1 143 . 1 1 14 14 CYS HB3 H 1 3.371 0.013 . 1 . . . A 1116 CYS HB3 . 18816 1 144 . 1 1 14 14 CYS C C 13 176.457 0.025 . 1 . . . A 1116 CYS C . 18816 1 145 . 1 1 14 14 CYS CA C 13 55.624 0.024 . 1 . . . A 1116 CYS CA . 18816 1 146 . 1 1 14 14 CYS CB C 13 42.336 0.039 . 1 . . . A 1116 CYS CB . 18816 1 147 . 1 1 14 14 CYS N N 15 127.037 0.037 . 1 . . . A 1116 CYS N . 18816 1 148 . 1 1 15 15 ASP H H 1 9.567 0.003 . 1 . . . A 1117 ASP H . 18816 1 149 . 1 1 15 15 ASP HA H 1 4.275 0.007 . 1 . . . A 1117 ASP HA . 18816 1 150 . 1 1 15 15 ASP HB2 H 1 3.035 0.008 . 1 . . . A 1117 ASP HB2 . 18816 1 151 . 1 1 15 15 ASP HB3 H 1 2.619 0.011 . 1 . . . A 1117 ASP HB3 . 18816 1 152 . 1 1 15 15 ASP C C 13 176.938 0.012 . 1 . . . A 1117 ASP C . 18816 1 153 . 1 1 15 15 ASP CA C 13 57.876 0.019 . 1 . . . A 1117 ASP CA . 18816 1 154 . 1 1 15 15 ASP CB C 13 38.830 0.026 . 1 . . . A 1117 ASP CB . 18816 1 155 . 1 1 15 15 ASP N N 15 127.060 0.028 . 1 . . . A 1117 ASP N . 18816 1 156 . 1 1 16 16 ASN H H 1 7.429 0.009 . 1 . . . A 1118 ASN H . 18816 1 157 . 1 1 16 16 ASN HA H 1 4.381 0.010 . 1 . . . A 1118 ASN HA . 18816 1 158 . 1 1 16 16 ASN HB2 H 1 3.282 0.007 . 1 . . . A 1118 ASN HB2 . 18816 1 159 . 1 1 16 16 ASN HB3 H 1 2.766 0.011 . 1 . . . A 1118 ASN HB3 . 18816 1 160 . 1 1 16 16 ASN HD21 H 1 6.868 0.004 . 1 . . . A 1118 ASN HD21 . 18816 1 161 . 1 1 16 16 ASN HD22 H 1 7.518 0.002 . 1 . . . A 1118 ASN HD22 . 18816 1 162 . 1 1 16 16 ASN CA C 13 52.475 0.030 . 1 . . . A 1118 ASN CA . 18816 1 163 . 1 1 16 16 ASN CB C 13 36.911 0.006 . 1 . . . A 1118 ASN CB . 18816 1 164 . 1 1 16 16 ASN N N 15 115.951 0.035 . 1 . . . A 1118 ASN N . 18816 1 165 . 1 1 16 16 ASN ND2 N 15 106.131 0.031 . 1 . . . A 1118 ASN ND2 . 18816 1 166 . 1 1 17 17 HIS H H 1 7.996 0.007 . 1 . . . A 1119 HIS H . 18816 1 167 . 1 1 17 17 HIS HA H 1 3.833 0.022 . 1 . . . A 1119 HIS HA . 18816 1 168 . 1 1 17 17 HIS HB2 H 1 3.721 0.020 . 1 . . . A 1119 HIS HB2 . 18816 1 169 . 1 1 17 17 HIS HB3 H 1 3.419 0.024 . 1 . . . A 1119 HIS HB3 . 18816 1 170 . 1 1 17 17 HIS HD2 H 1 7.211 0.010 . 1 . . . A 1119 HIS HD2 . 18816 1 171 . 1 1 17 17 HIS CA C 13 58.201 0.050 . 1 . . . A 1119 HIS CA . 18816 1 172 . 1 1 17 17 HIS CB C 13 26.103 0.057 . 1 . . . A 1119 HIS CB . 18816 1 173 . 1 1 17 17 HIS N N 15 109.912 0.025 . 1 . . . A 1119 HIS N . 18816 1 174 . 1 1 18 18 GLN H H 1 7.687 0.005 . 1 . . . A 1120 GLN H . 18816 1 175 . 1 1 18 18 GLN HA H 1 4.335 0.008 . 1 . . . A 1120 GLN HA . 18816 1 176 . 1 1 18 18 GLN HB2 H 1 2.279 0.016 . 1 . . . A 1120 GLN HB2 . 18816 1 177 . 1 1 18 18 GLN HB3 H 1 2.231 0.004 . 1 . . . A 1120 GLN HB3 . 18816 1 178 . 1 1 18 18 GLN HG2 H 1 2.471 0.006 . 1 . . . A 1120 GLN HG2 . 18816 1 179 . 1 1 18 18 GLN HG3 H 1 2.312 0.009 . 1 . . . A 1120 GLN HG3 . 18816 1 180 . 1 1 18 18 GLN C C 13 173.997 0.013 . 1 . . . A 1120 GLN C . 18816 1 181 . 1 1 18 18 GLN CA C 13 56.820 0.024 . 1 . . . A 1120 GLN CA . 18816 1 182 . 1 1 18 18 GLN CB C 13 29.379 0.040 . 1 . . . A 1120 GLN CB . 18816 1 183 . 1 1 18 18 GLN CG C 13 34.447 0.015 . 1 . . . A 1120 GLN CG . 18816 1 184 . 1 1 18 18 GLN N N 15 118.131 0.009 . 1 . . . A 1120 GLN N . 18816 1 185 . 1 1 19 19 CYS H H 1 8.522 0.003 . 1 . . . A 1121 CYS H . 18816 1 186 . 1 1 19 19 CYS HA H 1 5.648 0.011 . 1 . . . A 1121 CYS HA . 18816 1 187 . 1 1 19 19 CYS HB2 H 1 2.722 0.013 . 1 . . . A 1121 CYS HB2 . 18816 1 188 . 1 1 19 19 CYS HB3 H 1 2.658 0.009 . 1 . . . A 1121 CYS HB3 . 18816 1 189 . 1 1 19 19 CYS C C 13 175.751 0.005 . 1 . . . A 1121 CYS C . 18816 1 190 . 1 1 19 19 CYS CA C 13 53.116 0.052 . 1 . . . A 1121 CYS CA . 18816 1 191 . 1 1 19 19 CYS CB C 13 40.916 0.036 . 1 . . . A 1121 CYS CB . 18816 1 192 . 1 1 19 19 CYS N N 15 119.904 0.018 . 1 . . . A 1121 CYS N . 18816 1 193 . 1 1 20 20 ILE H H 1 8.662 0.004 . 1 . . . A 1122 ILE H . 18816 1 194 . 1 1 20 20 ILE HA H 1 4.917 0.012 . 1 . . . A 1122 ILE HA . 18816 1 195 . 1 1 20 20 ILE HB H 1 2.159 0.012 . 1 . . . A 1122 ILE HB . 18816 1 196 . 1 1 20 20 ILE HG12 H 1 1.537 0.010 . 1 . . . A 1122 ILE HG12 . 18816 1 197 . 1 1 20 20 ILE HG13 H 1 1.255 0.013 . 1 . . . A 1122 ILE HG13 . 18816 1 198 . 1 1 20 20 ILE HG21 H 1 0.999 0.015 . 1 . . . A 1122 ILE HG21 . 18816 1 199 . 1 1 20 20 ILE HG22 H 1 0.999 0.015 . 1 . . . A 1122 ILE HG22 . 18816 1 200 . 1 1 20 20 ILE HG23 H 1 0.999 0.015 . 1 . . . A 1122 ILE HG23 . 18816 1 201 . 1 1 20 20 ILE HD11 H 1 1.075 0.005 . 1 . . . A 1122 ILE HD11 . 18816 1 202 . 1 1 20 20 ILE HD12 H 1 1.075 0.005 . 1 . . . A 1122 ILE HD12 . 18816 1 203 . 1 1 20 20 ILE HD13 H 1 1.075 0.005 . 1 . . . A 1122 ILE HD13 . 18816 1 204 . 1 1 20 20 ILE C C 13 174.986 0.000 . 1 . . . A 1122 ILE C . 18816 1 205 . 1 1 20 20 ILE CA C 13 58.928 0.040 . 1 . . . A 1122 ILE CA . 18816 1 206 . 1 1 20 20 ILE CB C 13 44.320 0.030 . 1 . . . A 1122 ILE CB . 18816 1 207 . 1 1 20 20 ILE CG1 C 13 25.970 0.015 . 1 . . . A 1122 ILE CG1 . 18816 1 208 . 1 1 20 20 ILE CG2 C 13 17.058 0.032 . 1 . . . A 1122 ILE CG2 . 18816 1 209 . 1 1 20 20 ILE CD1 C 13 17.048 0.016 . 1 . . . A 1122 ILE CD1 . 18816 1 210 . 1 1 20 20 ILE N N 15 115.211 0.009 . 1 . . . A 1122 ILE N . 18816 1 211 . 1 1 21 21 SER H H 1 6.874 0.005 . 1 . . . A 1123 SER H . 18816 1 212 . 1 1 21 21 SER HA H 1 4.103 0.010 . 1 . . . A 1123 SER HA . 18816 1 213 . 1 1 21 21 SER HB2 H 1 2.209 0.006 . 1 . . . A 1123 SER HB2 . 18816 1 214 . 1 1 21 21 SER HB3 H 1 3.021 0.012 . 1 . . . A 1123 SER HB3 . 18816 1 215 . 1 1 21 21 SER C C 13 176.715 0.000 . 1 . . . A 1123 SER C . 18816 1 216 . 1 1 21 21 SER CA C 13 58.375 0.021 . 1 . . . A 1123 SER CA . 18816 1 217 . 1 1 21 21 SER CB C 13 62.435 0.016 . 1 . . . A 1123 SER CB . 18816 1 218 . 1 1 21 21 SER N N 15 114.626 0.013 . 1 . . . A 1123 SER N . 18816 1 219 . 1 1 22 22 LYS H H 1 8.459 0.004 . 1 . . . A 1124 LYS H . 18816 1 220 . 1 1 22 22 LYS HA H 1 3.926 0.009 . 1 . . . A 1124 LYS HA . 18816 1 221 . 1 1 22 22 LYS HB2 H 1 1.823 0.005 . 1 . . . A 1124 LYS HB2 . 18816 1 222 . 1 1 22 22 LYS HB3 H 1 1.716 0.007 . 1 . . . A 1124 LYS HB3 . 18816 1 223 . 1 1 22 22 LYS HG3 H 1 1.380 0.007 . 1 . . . A 1124 LYS HG3 . 18816 1 224 . 1 1 22 22 LYS HD3 H 1 1.640 0.007 . 1 . . . A 1124 LYS HD3 . 18816 1 225 . 1 1 22 22 LYS HE3 H 1 2.940 0.008 . 1 . . . A 1124 LYS HE3 . 18816 1 226 . 1 1 22 22 LYS C C 13 178.090 0.008 . 1 . . . A 1124 LYS C . 18816 1 227 . 1 1 22 22 LYS CA C 13 59.936 0.028 . 1 . . . A 1124 LYS CA . 18816 1 228 . 1 1 22 22 LYS CB C 13 32.436 0.019 . 1 . . . A 1124 LYS CB . 18816 1 229 . 1 1 22 22 LYS CG C 13 26.889 0.038 . 1 . . . A 1124 LYS CG . 18816 1 230 . 1 1 22 22 LYS CD C 13 29.542 0.015 . 1 . . . A 1124 LYS CD . 18816 1 231 . 1 1 22 22 LYS CE C 13 41.889 0.041 . 1 . . . A 1124 LYS CE . 18816 1 232 . 1 1 22 22 LYS N N 15 126.059 0.040 . 1 . . . A 1124 LYS N . 18816 1 233 . 1 1 23 23 ASN H H 1 8.161 0.005 . 1 . . . A 1125 ASN H . 18816 1 234 . 1 1 23 23 ASN HA H 1 4.534 0.015 . 1 . . . A 1125 ASN HA . 18816 1 235 . 1 1 23 23 ASN HB2 H 1 2.785 0.010 . 1 . . . A 1125 ASN HB2 . 18816 1 236 . 1 1 23 23 ASN HB3 H 1 2.470 0.010 . 1 . . . A 1125 ASN HB3 . 18816 1 237 . 1 1 23 23 ASN HD21 H 1 7.455 0.004 . 1 . . . A 1125 ASN HD21 . 18816 1 238 . 1 1 23 23 ASN HD22 H 1 6.903 0.003 . 1 . . . A 1125 ASN HD22 . 18816 1 239 . 1 1 23 23 ASN C C 13 175.454 0.031 . 1 . . . A 1125 ASN C . 18816 1 240 . 1 1 23 23 ASN CA C 13 54.686 0.039 . 1 . . . A 1125 ASN CA . 18816 1 241 . 1 1 23 23 ASN CB C 13 37.288 0.018 . 1 . . . A 1125 ASN CB . 18816 1 242 . 1 1 23 23 ASN N N 15 115.331 0.011 . 1 . . . A 1125 ASN N . 18816 1 243 . 1 1 23 23 ASN ND2 N 15 112.912 0.005 . 1 . . . A 1125 ASN ND2 . 18816 1 244 . 1 1 24 24 TRP H H 1 7.503 0.004 . 1 . . . A 1126 TRP H . 18816 1 245 . 1 1 24 24 TRP HA H 1 5.284 0.011 . 1 . . . A 1126 TRP HA . 18816 1 246 . 1 1 24 24 TRP HB2 H 1 3.196 0.010 . 1 . . . A 1126 TRP HB2 . 18816 1 247 . 1 1 24 24 TRP HB3 H 1 3.898 0.008 . 1 . . . A 1126 TRP HB3 . 18816 1 248 . 1 1 24 24 TRP HD1 H 1 6.798 0.008 . 1 . . . A 1126 TRP HD1 . 18816 1 249 . 1 1 24 24 TRP HE1 H 1 10.093 0.000 . 1 . . . A 1126 TRP HE1 . 18816 1 250 . 1 1 24 24 TRP HE3 H 1 7.445 0.008 . 1 . . . A 1126 TRP HE3 . 18816 1 251 . 1 1 24 24 TRP HZ2 H 1 7.540 0.002 . 1 . . . A 1126 TRP HZ2 . 18816 1 252 . 1 1 24 24 TRP HZ3 H 1 7.276 0.007 . 1 . . . A 1126 TRP HZ3 . 18816 1 253 . 1 1 24 24 TRP HH2 H 1 7.313 0.004 . 1 . . . A 1126 TRP HH2 . 18816 1 254 . 1 1 24 24 TRP C C 13 176.723 0.017 . 1 . . . A 1126 TRP C . 18816 1 255 . 1 1 24 24 TRP CA C 13 53.788 0.024 . 1 . . . A 1126 TRP CA . 18816 1 256 . 1 1 24 24 TRP CB C 13 28.746 0.012 . 1 . . . A 1126 TRP CB . 18816 1 257 . 1 1 24 24 TRP CD1 C 13 123.964 0.000 . 1 . . . A 1126 TRP CD1 . 18816 1 258 . 1 1 24 24 TRP CE3 C 13 120.697 0.000 . 1 . . . A 1126 TRP CE3 . 18816 1 259 . 1 1 24 24 TRP CZ2 C 13 114.947 0.000 . 1 . . . A 1126 TRP CZ2 . 18816 1 260 . 1 1 24 24 TRP CZ3 C 13 121.291 0.000 . 1 . . . A 1126 TRP CZ3 . 18816 1 261 . 1 1 24 24 TRP CH2 C 13 124.961 0.000 . 1 . . . A 1126 TRP CH2 . 18816 1 262 . 1 1 24 24 TRP N N 15 117.835 0.040 . 1 . . . A 1126 TRP N . 18816 1 263 . 1 1 24 24 TRP NE1 N 15 127.761 0.013 . 1 . . . A 1126 TRP NE1 . 18816 1 264 . 1 1 25 25 VAL H H 1 7.380 0.005 . 1 . . . A 1127 VAL H . 18816 1 265 . 1 1 25 25 VAL HA H 1 3.838 0.012 . 1 . . . A 1127 VAL HA . 18816 1 266 . 1 1 25 25 VAL HB H 1 1.954 0.007 . 1 . . . A 1127 VAL HB . 18816 1 267 . 1 1 25 25 VAL HG11 H 1 0.401 0.009 . 1 . . . A 1127 VAL HG11 . 18816 1 268 . 1 1 25 25 VAL HG12 H 1 0.401 0.009 . 1 . . . A 1127 VAL HG12 . 18816 1 269 . 1 1 25 25 VAL HG13 H 1 0.401 0.009 . 1 . . . A 1127 VAL HG13 . 18816 1 270 . 1 1 25 25 VAL HG21 H 1 0.771 0.008 . 1 . . . A 1127 VAL HG21 . 18816 1 271 . 1 1 25 25 VAL HG22 H 1 0.771 0.008 . 1 . . . A 1127 VAL HG22 . 18816 1 272 . 1 1 25 25 VAL HG23 H 1 0.771 0.008 . 1 . . . A 1127 VAL HG23 . 18816 1 273 . 1 1 25 25 VAL C C 13 174.870 0.025 . 1 . . . A 1127 VAL C . 18816 1 274 . 1 1 25 25 VAL CA C 13 63.386 0.014 . 1 . . . A 1127 VAL CA . 18816 1 275 . 1 1 25 25 VAL CB C 13 32.070 0.017 . 1 . . . A 1127 VAL CB . 18816 1 276 . 1 1 25 25 VAL CG1 C 13 22.985 0.048 . 1 . . . A 1127 VAL CG1 . 18816 1 277 . 1 1 25 25 VAL CG2 C 13 21.309 0.002 . 1 . . . A 1127 VAL CG2 . 18816 1 278 . 1 1 25 25 VAL N N 15 127.153 0.046 . 1 . . . A 1127 VAL N . 18816 1 279 . 1 1 26 26 CYS H H 1 8.840 0.007 . 1 . . . A 1128 CYS H . 18816 1 280 . 1 1 26 26 CYS HA H 1 5.069 0.010 . 1 . . . A 1128 CYS HA . 18816 1 281 . 1 1 26 26 CYS HB2 H 1 3.298 0.007 . 1 . . . A 1128 CYS HB2 . 18816 1 282 . 1 1 26 26 CYS HB3 H 1 3.022 0.007 . 1 . . . A 1128 CYS HB3 . 18816 1 283 . 1 1 26 26 CYS C C 13 175.244 0.000 . 1 . . . A 1128 CYS C . 18816 1 284 . 1 1 26 26 CYS CA C 13 56.119 0.077 . 1 . . . A 1128 CYS CA . 18816 1 285 . 1 1 26 26 CYS CB C 13 36.015 0.032 . 1 . . . A 1128 CYS CB . 18816 1 286 . 1 1 26 26 CYS N N 15 124.949 0.046 . 1 . . . A 1128 CYS N . 18816 1 287 . 1 1 27 27 ASP H H 1 9.848 0.005 . 1 . . . A 1129 ASP H . 18816 1 288 . 1 1 27 27 ASP HA H 1 4.965 0.010 . 1 . . . A 1129 ASP HA . 18816 1 289 . 1 1 27 27 ASP HB2 H 1 2.410 0.014 . 1 . . . A 1129 ASP HB2 . 18816 1 290 . 1 1 27 27 ASP HB3 H 1 3.152 0.010 . 1 . . . A 1129 ASP HB3 . 18816 1 291 . 1 1 27 27 ASP C C 13 178.638 0.007 . 1 . . . A 1129 ASP C . 18816 1 292 . 1 1 27 27 ASP CA C 13 52.274 0.031 . 1 . . . A 1129 ASP CA . 18816 1 293 . 1 1 27 27 ASP CB C 13 41.666 0.040 . 1 . . . A 1129 ASP CB . 18816 1 294 . 1 1 27 27 ASP N N 15 121.872 0.093 . 1 . . . A 1129 ASP N . 18816 1 295 . 1 1 28 28 THR H H 1 9.281 0.005 . 1 . . . A 1130 THR H . 18816 1 296 . 1 1 28 28 THR HA H 1 3.815 0.012 . 1 . . . A 1130 THR HA . 18816 1 297 . 1 1 28 28 THR HB H 1 4.470 0.008 . 1 . . . A 1130 THR HB . 18816 1 298 . 1 1 28 28 THR HG21 H 1 1.124 0.009 . 1 . . . A 1130 THR HG21 . 18816 1 299 . 1 1 28 28 THR HG22 H 1 1.124 0.009 . 1 . . . A 1130 THR HG22 . 18816 1 300 . 1 1 28 28 THR HG23 H 1 1.124 0.009 . 1 . . . A 1130 THR HG23 . 18816 1 301 . 1 1 28 28 THR C C 13 173.298 0.018 . 1 . . . A 1130 THR C . 18816 1 302 . 1 1 28 28 THR CA C 13 66.536 0.035 . 1 . . . A 1130 THR CA . 18816 1 303 . 1 1 28 28 THR CB C 13 69.241 0.055 . 1 . . . A 1130 THR CB . 18816 1 304 . 1 1 28 28 THR CG2 C 13 21.571 0.046 . 1 . . . A 1130 THR CG2 . 18816 1 305 . 1 1 28 28 THR N N 15 115.135 0.094 . 1 . . . A 1130 THR N . 18816 1 306 . 1 1 29 29 ASP H H 1 7.722 0.004 . 1 . . . A 1131 ASP H . 18816 1 307 . 1 1 29 29 ASP HA H 1 4.893 0.011 . 1 . . . A 1131 ASP HA . 18816 1 308 . 1 1 29 29 ASP HB2 H 1 2.698 0.021 . 1 . . . A 1131 ASP HB2 . 18816 1 309 . 1 1 29 29 ASP HB3 H 1 2.488 0.012 . 1 . . . A 1131 ASP HB3 . 18816 1 310 . 1 1 29 29 ASP CA C 13 53.358 0.045 . 1 . . . A 1131 ASP CA . 18816 1 311 . 1 1 29 29 ASP CB C 13 41.907 0.008 . 1 . . . A 1131 ASP CB . 18816 1 312 . 1 1 29 29 ASP N N 15 122.063 0.086 . 1 . . . A 1131 ASP N . 18816 1 313 . 1 1 30 30 ASN C C 13 173.893 0.031 . 1 . . . A 1132 ASN C . 18816 1 314 . 1 1 30 30 ASN CA C 13 55.916 0.029 . 1 . . . A 1132 ASN CA . 18816 1 315 . 1 1 30 30 ASN CB C 13 30.055 0.001 . 1 . . . A 1132 ASN CB . 18816 1 316 . 1 1 31 31 ASP H H 1 8.180 0.005 . 1 . . . A 1133 ASP H . 18816 1 317 . 1 1 31 31 ASP HA H 1 4.759 0.004 . 1 . . . A 1133 ASP HA . 18816 1 318 . 1 1 31 31 ASP HB2 H 1 2.883 0.003 . 1 . . . A 1133 ASP HB2 . 18816 1 319 . 1 1 31 31 ASP C C 13 179.122 0.000 . 1 . . . A 1133 ASP C . 18816 1 320 . 1 1 31 31 ASP CA C 13 56.507 0.000 . 1 . . . A 1133 ASP CA . 18816 1 321 . 1 1 31 31 ASP CB C 13 43.640 0.001 . 1 . . . A 1133 ASP CB . 18816 1 322 . 1 1 31 31 ASP N N 15 125.235 0.087 . 1 . . . A 1133 ASP N . 18816 1 323 . 1 1 32 32 CYS HA H 1 4.559 0.013 . 1 . . . A 1134 CYS HA . 18816 1 324 . 1 1 32 32 CYS HB3 H 1 3.246 0.006 . 1 . . . A 1134 CYS HB3 . 18816 1 325 . 1 1 32 32 CYS CA C 13 58.079 0.000 . 1 . . . A 1134 CYS CA . 18816 1 326 . 1 1 32 32 CYS CB C 13 43.039 0.000 . 1 . . . A 1134 CYS CB . 18816 1 327 . 1 1 33 33 GLY HA2 H 1 4.029 0.007 . 1 . . . A 1135 GLY HA2 . 18816 1 328 . 1 1 33 33 GLY HA3 H 1 4.029 0.007 . 1 . . . A 1135 GLY HA3 . 18816 1 329 . 1 1 33 33 GLY CA C 13 45.517 0.048 . 1 . . . A 1135 GLY CA . 18816 1 330 . 1 1 34 34 ASP HA H 1 4.791 0.006 . 1 . . . A 1136 ASP HA . 18816 1 331 . 1 1 34 34 ASP HB2 H 1 2.639 0.010 . 1 . . . A 1136 ASP HB2 . 18816 1 332 . 1 1 34 34 ASP HB3 H 1 3.262 0.007 . 1 . . . A 1136 ASP HB3 . 18816 1 333 . 1 1 34 34 ASP C C 13 177.992 0.000 . 1 . . . A 1136 ASP C . 18816 1 334 . 1 1 34 34 ASP CA C 13 52.394 0.029 . 1 . . . A 1136 ASP CA . 18816 1 335 . 1 1 34 34 ASP CB C 13 41.085 0.021 . 1 . . . A 1136 ASP CB . 18816 1 336 . 1 1 35 35 GLY H H 1 8.374 0.008 . 1 . . . A 1137 GLY H . 18816 1 337 . 1 1 35 35 GLY HA2 H 1 3.540 0.007 . 1 . . . A 1137 GLY HA2 . 18816 1 338 . 1 1 35 35 GLY HA3 H 1 4.148 0.007 . 1 . . . A 1137 GLY HA3 . 18816 1 339 . 1 1 35 35 GLY C C 13 177.370 0.000 . 1 . . . A 1137 GLY C . 18816 1 340 . 1 1 35 35 GLY CA C 13 45.731 0.011 . 1 . . . A 1137 GLY CA . 18816 1 341 . 1 1 35 35 GLY N N 15 107.072 0.040 . 1 . . . A 1137 GLY N . 18816 1 342 . 1 1 36 36 SER H H 1 9.034 0.005 . 1 . . . A 1138 SER H . 18816 1 343 . 1 1 36 36 SER HA H 1 4.092 0.014 . 1 . . . A 1138 SER HA . 18816 1 344 . 1 1 36 36 SER HB2 H 1 4.289 0.008 . 1 . . . A 1138 SER HB2 . 18816 1 345 . 1 1 36 36 SER HB3 H 1 3.930 0.007 . 1 . . . A 1138 SER HB3 . 18816 1 346 . 1 1 36 36 SER C C 13 175.426 0.000 . 1 . . . A 1138 SER C . 18816 1 347 . 1 1 36 36 SER CA C 13 62.477 0.027 . 1 . . . A 1138 SER CA . 18816 1 348 . 1 1 36 36 SER CB C 13 62.584 0.007 . 1 . . . A 1138 SER CB . 18816 1 349 . 1 1 36 36 SER N N 15 117.237 0.006 . 1 . . . A 1138 SER N . 18816 1 350 . 1 1 37 37 ASP H H 1 10.259 0.009 . 1 . . . A 1139 ASP H . 18816 1 351 . 1 1 37 37 ASP HA H 1 4.347 0.006 . 1 . . . A 1139 ASP HA . 18816 1 352 . 1 1 37 37 ASP HB2 H 1 2.675 0.008 . 1 . . . A 1139 ASP HB2 . 18816 1 353 . 1 1 37 37 ASP HB3 H 1 3.083 0.014 . 1 . . . A 1139 ASP HB3 . 18816 1 354 . 1 1 37 37 ASP C C 13 174.930 0.005 . 1 . . . A 1139 ASP C . 18816 1 355 . 1 1 37 37 ASP CA C 13 54.283 0.025 . 1 . . . A 1139 ASP CA . 18816 1 356 . 1 1 37 37 ASP CB C 13 40.231 0.018 . 1 . . . A 1139 ASP CB . 18816 1 357 . 1 1 37 37 ASP N N 15 117.265 0.004 . 1 . . . A 1139 ASP N . 18816 1 358 . 1 1 38 38 GLU H H 1 7.710 0.004 . 1 . . . A 1140 GLU H . 18816 1 359 . 1 1 38 38 GLU HA H 1 4.782 0.011 . 1 . . . A 1140 GLU HA . 18816 1 360 . 1 1 38 38 GLU HB2 H 1 1.513 0.008 . 1 . . . A 1140 GLU HB2 . 18816 1 361 . 1 1 38 38 GLU HB3 H 1 2.482 0.008 . 1 . . . A 1140 GLU HB3 . 18816 1 362 . 1 1 38 38 GLU HG2 H 1 2.006 0.008 . 1 . . . A 1140 GLU HG2 . 18816 1 363 . 1 1 38 38 GLU HG3 H 1 1.936 0.008 . 1 . . . A 1140 GLU HG3 . 18816 1 364 . 1 1 38 38 GLU C C 13 175.917 0.000 . 1 . . . A 1140 GLU C . 18816 1 365 . 1 1 38 38 GLU CA C 13 54.159 0.026 . 1 . . . A 1140 GLU CA . 18816 1 366 . 1 1 38 38 GLU CB C 13 29.773 0.036 . 1 . . . A 1140 GLU CB . 18816 1 367 . 1 1 38 38 GLU CG C 13 36.217 0.020 . 1 . . . A 1140 GLU CG . 18816 1 368 . 1 1 38 38 GLU N N 15 118.160 0.022 . 1 . . . A 1140 GLU N . 18816 1 369 . 1 1 39 39 LYS H H 1 7.102 0.004 . 1 . . . A 1141 LYS H . 18816 1 370 . 1 1 39 39 LYS HA H 1 4.418 0.009 . 1 . . . A 1141 LYS HA . 18816 1 371 . 1 1 39 39 LYS HB2 H 1 1.769 0.012 . 1 . . . A 1141 LYS HB2 . 18816 1 372 . 1 1 39 39 LYS HB3 H 1 1.877 0.006 . 1 . . . A 1141 LYS HB3 . 18816 1 373 . 1 1 39 39 LYS HG2 H 1 1.549 0.008 . 1 . . . A 1141 LYS HG2 . 18816 1 374 . 1 1 39 39 LYS HG3 H 1 1.384 0.008 . 1 . . . A 1141 LYS HG3 . 18816 1 375 . 1 1 39 39 LYS HD3 H 1 1.706 0.006 . 1 . . . A 1141 LYS HD3 . 18816 1 376 . 1 1 39 39 LYS HE2 H 1 3.064 0.008 . 1 . . . A 1141 LYS HE2 . 18816 1 377 . 1 1 39 39 LYS HE3 H 1 3.001 0.005 . 1 . . . A 1141 LYS HE3 . 18816 1 378 . 1 1 39 39 LYS C C 13 175.721 0.008 . 1 . . . A 1141 LYS C . 18816 1 379 . 1 1 39 39 LYS CA C 13 56.584 0.030 . 1 . . . A 1141 LYS CA . 18816 1 380 . 1 1 39 39 LYS CB C 13 34.112 0.014 . 1 . . . A 1141 LYS CB . 18816 1 381 . 1 1 39 39 LYS CG C 13 24.011 0.032 . 1 . . . A 1141 LYS CG . 18816 1 382 . 1 1 39 39 LYS CD C 13 29.694 0.008 . 1 . . . A 1141 LYS CD . 18816 1 383 . 1 1 39 39 LYS CE C 13 41.728 0.016 . 1 . . . A 1141 LYS CE . 18816 1 384 . 1 1 39 39 LYS N N 15 119.658 0.035 . 1 . . . A 1141 LYS N . 18816 1 385 . 1 1 40 40 ASN H H 1 8.773 0.003 . 1 . . . A 1142 ASN H . 18816 1 386 . 1 1 40 40 ASN HA H 1 4.836 0.014 . 1 . . . A 1142 ASN HA . 18816 1 387 . 1 1 40 40 ASN HB2 H 1 2.740 0.010 . 1 . . . A 1142 ASN HB2 . 18816 1 388 . 1 1 40 40 ASN HB3 H 1 2.962 0.007 . 1 . . . A 1142 ASN HB3 . 18816 1 389 . 1 1 40 40 ASN HD21 H 1 7.722 0.003 . 1 . . . A 1142 ASN HD21 . 18816 1 390 . 1 1 40 40 ASN HD22 H 1 6.991 0.003 . 1 . . . A 1142 ASN HD22 . 18816 1 391 . 1 1 40 40 ASN C C 13 175.050 0.021 . 1 . . . A 1142 ASN C . 18816 1 392 . 1 1 40 40 ASN CA C 13 53.193 0.061 . 1 . . . A 1142 ASN CA . 18816 1 393 . 1 1 40 40 ASN CB C 13 38.037 0.025 . 1 . . . A 1142 ASN CB . 18816 1 394 . 1 1 40 40 ASN N N 15 119.864 0.019 . 1 . . . A 1142 ASN N . 18816 1 395 . 1 1 40 40 ASN ND2 N 15 113.516 0.135 . 1 . . . A 1142 ASN ND2 . 18816 1 396 . 1 1 41 41 CYS H H 1 8.241 0.008 . 1 . . . A 1143 CYS H . 18816 1 397 . 1 1 41 41 CYS HA H 1 4.787 0.008 . 1 . . . A 1143 CYS HA . 18816 1 398 . 1 1 41 41 CYS HB2 H 1 3.176 0.016 . 1 . . . A 1143 CYS HB2 . 18816 1 399 . 1 1 41 41 CYS HB3 H 1 2.694 0.007 . 1 . . . A 1143 CYS HB3 . 18816 1 400 . 1 1 41 41 CYS C C 13 175.168 0.000 . 1 . . . A 1143 CYS C . 18816 1 401 . 1 1 41 41 CYS CA C 13 54.796 0.024 . 1 . . . A 1143 CYS CA . 18816 1 402 . 1 1 41 41 CYS CB C 13 39.615 0.023 . 1 . . . A 1143 CYS CB . 18816 1 403 . 1 1 41 41 CYS N N 15 118.088 0.009 . 1 . . . A 1143 CYS N . 18816 1 404 . 1 1 42 42 ASN H H 1 8.684 0.003 . 1 . . . A 1144 ASN H . 18816 1 405 . 1 1 42 42 ASN HA H 1 4.674 0.016 . 1 . . . A 1144 ASN HA . 18816 1 406 . 1 1 42 42 ASN HB2 H 1 2.761 0.008 . 1 . . . A 1144 ASN HB2 . 18816 1 407 . 1 1 42 42 ASN HB3 H 1 2.704 0.005 . 1 . . . A 1144 ASN HB3 . 18816 1 408 . 1 1 42 42 ASN C C 13 176.421 0.038 . 1 . . . A 1144 ASN C . 18816 1 409 . 1 1 42 42 ASN CA C 13 54.581 0.030 . 1 . . . A 1144 ASN CA . 18816 1 410 . 1 1 42 42 ASN CB C 13 41.185 0.032 . 1 . . . A 1144 ASN CB . 18816 1 411 . 1 1 42 42 ASN N N 15 121.994 0.030 . 1 . . . A 1144 ASN N . 18816 1 412 . 1 1 43 43 SER H H 1 8.353 0.003 . 1 . . . A 1145 SER H . 18816 1 413 . 1 1 43 43 SER HA H 1 4.525 0.013 . 1 . . . A 1145 SER HA . 18816 1 414 . 1 1 43 43 SER HB2 H 1 3.979 0.009 . 1 . . . A 1145 SER HB2 . 18816 1 415 . 1 1 43 43 SER HB3 H 1 3.894 0.020 . 1 . . . A 1145 SER HB3 . 18816 1 416 . 1 1 43 43 SER C C 13 175.093 0.029 . 1 . . . A 1145 SER C . 18816 1 417 . 1 1 43 43 SER CA C 13 58.575 0.042 . 1 . . . A 1145 SER CA . 18816 1 418 . 1 1 43 43 SER CB C 13 63.738 0.043 . 1 . . . A 1145 SER CB . 18816 1 419 . 1 1 43 43 SER N N 15 116.404 0.013 . 1 . . . A 1145 SER N . 18816 1 420 . 1 1 44 44 THR H H 1 8.276 0.004 . 1 . . . A 1146 THR H . 18816 1 421 . 1 1 44 44 THR HA H 1 4.333 0.011 . 1 . . . A 1146 THR HA . 18816 1 422 . 1 1 44 44 THR HB H 1 4.286 0.005 . 1 . . . A 1146 THR HB . 18816 1 423 . 1 1 44 44 THR HG21 H 1 1.229 0.008 . 1 . . . A 1146 THR HG21 . 18816 1 424 . 1 1 44 44 THR HG22 H 1 1.229 0.008 . 1 . . . A 1146 THR HG22 . 18816 1 425 . 1 1 44 44 THR HG23 H 1 1.229 0.008 . 1 . . . A 1146 THR HG23 . 18816 1 426 . 1 1 44 44 THR C C 13 174.874 0.016 . 1 . . . A 1146 THR C . 18816 1 427 . 1 1 44 44 THR CA C 13 62.525 0.026 . 1 . . . A 1146 THR CA . 18816 1 428 . 1 1 44 44 THR CB C 13 69.642 0.026 . 1 . . . A 1146 THR CB . 18816 1 429 . 1 1 44 44 THR CG2 C 13 21.646 0.110 . 1 . . . A 1146 THR CG2 . 18816 1 430 . 1 1 44 44 THR N N 15 115.633 0.008 . 1 . . . A 1146 THR N . 18816 1 431 . 1 1 45 45 GLU H H 1 8.329 0.003 . 1 . . . A 1147 GLU H . 18816 1 432 . 1 1 45 45 GLU HA H 1 4.360 0.014 . 1 . . . A 1147 GLU HA . 18816 1 433 . 1 1 45 45 GLU HB2 H 1 2.067 0.010 . 1 . . . A 1147 GLU HB2 . 18816 1 434 . 1 1 45 45 GLU HB3 H 1 1.963 0.013 . 1 . . . A 1147 GLU HB3 . 18816 1 435 . 1 1 45 45 GLU HG2 H 1 2.283 0.012 . 1 . . . A 1147 GLU HG2 . 18816 1 436 . 1 1 45 45 GLU HG3 H 1 2.268 0.008 . 1 . . . A 1147 GLU HG3 . 18816 1 437 . 1 1 45 45 GLU C C 13 176.620 0.005 . 1 . . . A 1147 GLU C . 18816 1 438 . 1 1 45 45 GLU CA C 13 56.787 0.020 . 1 . . . A 1147 GLU CA . 18816 1 439 . 1 1 45 45 GLU CB C 13 30.255 0.037 . 1 . . . A 1147 GLU CB . 18816 1 440 . 1 1 45 45 GLU CG C 13 36.160 0.014 . 1 . . . A 1147 GLU CG . 18816 1 441 . 1 1 45 45 GLU N N 15 122.512 0.030 . 1 . . . A 1147 GLU N . 18816 1 442 . 1 1 46 46 THR H H 1 8.055 0.003 . 1 . . . A 1148 THR H . 18816 1 443 . 1 1 46 46 THR HA H 1 4.247 0.009 . 1 . . . A 1148 THR HA . 18816 1 444 . 1 1 46 46 THR HB H 1 4.121 0.007 . 1 . . . A 1148 THR HB . 18816 1 445 . 1 1 46 46 THR HG21 H 1 1.122 0.004 . 1 . . . A 1148 THR HG21 . 18816 1 446 . 1 1 46 46 THR HG22 H 1 1.122 0.004 . 1 . . . A 1148 THR HG22 . 18816 1 447 . 1 1 46 46 THR HG23 H 1 1.122 0.004 . 1 . . . A 1148 THR HG23 . 18816 1 448 . 1 1 46 46 THR CA C 13 62.238 0.017 . 1 . . . A 1148 THR CA . 18816 1 449 . 1 1 46 46 THR CB C 13 69.705 0.021 . 1 . . . A 1148 THR CB . 18816 1 450 . 1 1 46 46 THR CG2 C 13 21.393 0.079 . 1 . . . A 1148 THR CG2 . 18816 1 451 . 1 1 46 46 THR N N 15 114.475 0.012 . 1 . . . A 1148 THR N . 18816 1 stop_ save_