data_16482 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16482 _Entry.Title ; Solution Structure of complement repeat CR17 from LRP-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-09-07 _Entry.Accession_date 2009-09-07 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Miklos Guttman . . . 16482 2 Elizabeth Komives . . . 16482 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 . 'not applicable' 'not applicable' . 16482 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'complement repeat' . 16482 'ligand binding module' . 16482 'ligand binding repeat' . 16482 LRP . 16482 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16482 heteronucl_NOEs 1 16482 heteronucl_T1_relaxation 1 16482 heteronucl_T2_relaxation 1 16482 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 169 16482 '15N chemical shifts' 40 16482 '1H chemical shifts' 275 16482 'heteronuclear NOE values' 28 16482 'T1 relaxation values' 28 16482 'T2 relaxation values' 28 16482 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 2009-09-07 update BMRB 'edit entity/assembly name' 16482 2 . . 2010-02-23 2009-09-07 update BMRB 'completed entry citation' 16482 1 . . 2010-02-03 2009-09-07 original author 'original release' 16482 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16482 _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 . . . 16482 1 2 'J. Helena' Prieto . . . 16482 1 3 Johnny Croy . E. . 16482 1 4 Elizabeth Komives . A. . 16482 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16482 _Assembly.ID 1 _Assembly.Name LRP-1 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 CR17 1 $entity_1 A . yes native no no . . . 16482 1 2 'CALCIUM ION' 2 $CA B . yes native no no . . . 16482 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 7 7 SG . 1 . 1 CYS 20 20 SG . . . . . . . . . . 16482 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . 16482 1 3 disulfide single . 1 . 1 CYS 27 27 SG . 1 . 1 CYS 45 45 SG . . . . . . . . . . 16482 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 16482 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CR17 _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 ; GSEGKTCGPSSFSCPGTHVC VPERWLCDGDKDCADGADES IAAGCLYNST ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '2751-2798 (numbering for mature human LRP-1)' _Entity.Polymer_author_seq_details ; Extra GS at N terminus, so residue 3 is 2751 of LRP1 ; _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 50 _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 5102.559 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _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 1 no BMRB 16483 . CR17 . . . . . 92.00 80 100.00 100.00 5.49e-25 . . . . 16482 1 2 no BMRB 16509 . CR1618 . . . . . 96.00 129 100.00 100.00 1.18e-24 . . . . 16482 1 3 no PDB 2KNX . "Solution Structure Of Complement Repeat Cr17 From Lrp-1" . . . . . 100.00 50 100.00 100.00 9.72e-27 . . . . 16482 1 4 no PDB 2KNY . "Fusion Construct Of Cr17 From Lrp-1 And Apoe Residues 130-14" . . . . . 92.00 80 100.00 100.00 5.49e-25 . . . . 16482 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 . GLY . 16482 1 2 . SER . 16482 1 3 . GLU . 16482 1 4 . GLY . 16482 1 5 . LYS . 16482 1 6 . THR . 16482 1 7 . CYS . 16482 1 8 . GLY . 16482 1 9 . PRO . 16482 1 10 . SER . 16482 1 11 . SER . 16482 1 12 . PHE . 16482 1 13 . SER . 16482 1 14 . CYS . 16482 1 15 . PRO . 16482 1 16 . GLY . 16482 1 17 . THR . 16482 1 18 . HIS . 16482 1 19 . VAL . 16482 1 20 . CYS . 16482 1 21 . VAL . 16482 1 22 . PRO . 16482 1 23 . GLU . 16482 1 24 . ARG . 16482 1 25 . TRP . 16482 1 26 . LEU . 16482 1 27 . CYS . 16482 1 28 . ASP . 16482 1 29 . GLY . 16482 1 30 . ASP . 16482 1 31 . LYS . 16482 1 32 . ASP . 16482 1 33 . CYS . 16482 1 34 . ALA . 16482 1 35 . ASP . 16482 1 36 . GLY . 16482 1 37 . ALA . 16482 1 38 . ASP . 16482 1 39 . GLU . 16482 1 40 . SER . 16482 1 41 . ILE . 16482 1 42 . ALA . 16482 1 43 . ALA . 16482 1 44 . GLY . 16482 1 45 . CYS . 16482 1 46 . LEU . 16482 1 47 . TYR . 16482 1 48 . ASN . 16482 1 49 . SER . 16482 1 50 . THR . 16482 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 16482 1 . SER 2 2 16482 1 . GLU 3 3 16482 1 . GLY 4 4 16482 1 . LYS 5 5 16482 1 . THR 6 6 16482 1 . CYS 7 7 16482 1 . GLY 8 8 16482 1 . PRO 9 9 16482 1 . SER 10 10 16482 1 . SER 11 11 16482 1 . PHE 12 12 16482 1 . SER 13 13 16482 1 . CYS 14 14 16482 1 . PRO 15 15 16482 1 . GLY 16 16 16482 1 . THR 17 17 16482 1 . HIS 18 18 16482 1 . VAL 19 19 16482 1 . CYS 20 20 16482 1 . VAL 21 21 16482 1 . PRO 22 22 16482 1 . GLU 23 23 16482 1 . ARG 24 24 16482 1 . TRP 25 25 16482 1 . LEU 26 26 16482 1 . CYS 27 27 16482 1 . ASP 28 28 16482 1 . GLY 29 29 16482 1 . ASP 30 30 16482 1 . LYS 31 31 16482 1 . ASP 32 32 16482 1 . CYS 33 33 16482 1 . ALA 34 34 16482 1 . ASP 35 35 16482 1 . GLY 36 36 16482 1 . ALA 37 37 16482 1 . ASP 38 38 16482 1 . GLU 39 39 16482 1 . SER 40 40 16482 1 . ILE 41 41 16482 1 . ALA 42 42 16482 1 . ALA 43 43 16482 1 . GLY 44 44 16482 1 . CYS 45 45 16482 1 . LEU 46 46 16482 1 . TYR 47 47 16482 1 . ASN 48 48 16482 1 . SER 49 49 16482 1 . THR 50 50 16482 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 16482 _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 . 16482 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 16482 _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_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16482 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 16482 _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_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pMMHB . . . . . . 16482 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 16482 _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 16482 CA [Ca++] SMILES CACTVS 3.341 16482 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 16482 CA [Ca+2] SMILES ACDLabs 10.04 16482 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 16482 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16482 CA InChI=1/Ca/q+2 InChI InChI 1.02b 16482 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 16482 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16482 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 . 16482 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16482 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'contained 50mM 99% deuterated Arginine and 50mM 99% deuterated Glutamic acid, 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 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16482 1 2 HEPES '[U-99% 2H]' . . . . . . 20 . . mM . . . . 16482 1 3 entity_1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.7 . . mM . . . . 16482 1 4 'CALCIUM ION' 'natural abundance' . . 2 $CA . . 5 . . mM . . . . 16482 1 5 'sodium azide' 'natural abundance' . . . . . . 3 . . mM . . . . 16482 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16482 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16482 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16482 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'contained 50mM 99% deuterated Arginine and 50mM 99% deuterated Glutamic acid, 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 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16482 2 2 HEPES '[U-99% 2H]' . . . . . . 20 . . mM . . . . 16482 2 3 entity_1 '[U-99% 15N]' . . 1 $entity_1 . . 0.6 . . mM . . . . 16482 2 4 'CALCIUM ION' 'natural abundance' . . 2 $CA . . 5 . . mM . . . . 16482 2 5 'sodium azide' 'natural abundance' . . . . . . 3 . . mM . . . . 16482 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16482 2 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16482 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 16482 _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 16482 1 pH 7.45 . pH 16482 1 pressure 1 . atm 16482 1 temperature 307 . K 16482 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 16482 _Sample_condition_list.ID 2 _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 16482 2 pH 7.45 . pH 16482 2 pressure 1 . atm 16482 2 temperature 298 . K 16482 2 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 16482 _Software.ID 1 _Software.Name ARIA _Software.Version 2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 16482 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16482 1 refinement 16482 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16482 _Software.ID 2 _Software.Name CNS _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16482 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16482 2 'structure solution' 16482 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16482 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16482 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16482 3 stop_ save_ save_AZARA _Software.Sf_category software _Software.Sf_framecode AZARA _Software.Entry_ID 16482 _Software.ID 4 _Software.Name AZARA _Software.Version 2.7 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Boucher . . 16482 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16482 4 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16482 _Software.ID 5 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16482 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16482 5 'data analysis' 16482 5 'peak picking' 16482 5 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 16482 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 16482 _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 Avance . 600 'with cryoprobe' . . 16482 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 16482 _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 . . . . . . . . . . . . . . . . 16482 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16482 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16482 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16482 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16482 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16482 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16482 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16482 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 16482 _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 . . . . . . . . . 16482 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1.0 . . . . . . . . . 16482 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16482 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 16482 _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' . . . 16482 1 2 '2D 1H-13C HSQC' . . . 16482 1 3 '3D CBCA(CO)NH' . . . 16482 1 4 '3D C(CO)NH' . . . 16482 1 5 '3D HNCO' . . . 16482 1 6 '3D HCCH-TOCSY' . . . 16482 1 7 '3D 1H-15N NOESY' . . . 16482 1 8 '3D 1H-13C NOESY' . . . 16482 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 HA2 H 1 3.846 0.003 8 2 . . . . 1 G QA . 16482 1 2 . 1 1 1 1 GLY HA3 H 1 3.846 0.003 8 2 . . . . 1 G QA . 16482 1 3 . 1 1 1 1 GLY CA C 13 44.274 0.019 6 1 . . . . 1 G CA . 16482 1 4 . 1 1 2 2 SER HA H 1 4.515 0.002 6 1 . . . . 2 S HA . 16482 1 5 . 1 1 2 2 SER HB2 H 1 3.913 0.002 4 2 . . . . 2 S QB . 16482 1 6 . 1 1 2 2 SER HB3 H 1 3.913 0.002 4 2 . . . . 2 S QB . 16482 1 7 . 1 1 2 2 SER CA C 13 58.521 0.033 8 1 . . . . 2 S CA . 16482 1 8 . 1 1 2 2 SER CB C 13 63.800 0.075 5 1 . . . . 2 S CB . 16482 1 9 . 1 1 3 3 GLU H H 1 8.743 0.009 3 1 . . . . 3 E H . 16482 1 10 . 1 1 3 3 GLU HA H 1 4.317 0.006 13 1 . . . . 3 E HA . 16482 1 11 . 1 1 3 3 GLU HB2 H 1 2.090 0.007 8 2 . . . . 3 E HB2 . 16482 1 12 . 1 1 3 3 GLU HB3 H 1 1.988 0.006 8 2 . . . . 3 E HB3 . 16482 1 13 . 1 1 3 3 GLU HG2 H 1 2.312 0.005 12 2 . . . . 3 E QG . 16482 1 14 . 1 1 3 3 GLU HG3 H 1 2.312 0.005 12 2 . . . . 3 E QG . 16482 1 15 . 1 1 3 3 GLU C C 13 178.609 0.000 1 1 . . . . 3 E C . 16482 1 16 . 1 1 3 3 GLU CA C 13 57.192 0.067 13 1 . . . . 3 E CA . 16482 1 17 . 1 1 3 3 GLU CB C 13 29.943 0.026 15 1 . . . . 3 E CB . 16482 1 18 . 1 1 3 3 GLU CG C 13 36.289 0.014 9 1 . . . . 3 E CG . 16482 1 19 . 1 1 3 3 GLU N N 15 122.160 0.063 3 1 . . . . 3 E N . 16482 1 20 . 1 1 4 4 GLY H H 1 8.390 0.023 8 1 . . . . 4 G H . 16482 1 21 . 1 1 4 4 GLY HA2 H 1 3.938 0.003 15 2 . . . . 4 G QA . 16482 1 22 . 1 1 4 4 GLY HA3 H 1 3.938 0.003 15 2 . . . . 4 G QA . 16482 1 23 . 1 1 4 4 GLY CA C 13 45.376 0.045 12 1 . . . . 4 G CA . 16482 1 24 . 1 1 4 4 GLY N N 15 109.179 0.032 7 1 . . . . 4 G N . 16482 1 25 . 1 1 5 5 LYS H H 1 8.124 0.007 5 1 . . . . 5 K H . 16482 1 26 . 1 1 5 5 LYS HA H 1 4.406 0.006 20 1 . . . . 5 K HA . 16482 1 27 . 1 1 5 5 LYS HB2 H 1 1.772 0.011 16 2 . . . . 5 K HB2 . 16482 1 28 . 1 1 5 5 LYS HB3 H 1 1.647 0.012 15 2 . . . . 5 K HB3 . 16482 1 29 . 1 1 5 5 LYS HD2 H 1 1.416 0.004 9 2 . . . . 5 K QD . 16482 1 30 . 1 1 5 5 LYS HD3 H 1 1.416 0.004 9 2 . . . . 5 K QD . 16482 1 31 . 1 1 5 5 LYS HE2 H 1 2.991 0.012 3 2 . . . . 5 K QE . 16482 1 32 . 1 1 5 5 LYS HE3 H 1 2.991 0.012 3 2 . . . . 5 K QE . 16482 1 33 . 1 1 5 5 LYS HG2 H 1 1.293 0.011 14 2 . . . . 5 K HG2 . 16482 1 34 . 1 1 5 5 LYS HG3 H 1 1.243 0.009 9 2 . . . . 5 K HG3 . 16482 1 35 . 1 1 5 5 LYS CA C 13 56.418 0.033 15 1 . . . . 5 K CA . 16482 1 36 . 1 1 5 5 LYS CB C 13 33.119 0.044 32 1 . . . . 5 K CB . 16482 1 37 . 1 1 5 5 LYS CD C 13 29.254 0.020 7 1 . . . . 5 K CD . 16482 1 38 . 1 1 5 5 LYS CE C 13 42.333 0.048 2 1 . . . . 5 K CE . 16482 1 39 . 1 1 5 5 LYS CG C 13 25.026 0.047 18 1 . . . . 5 K CG . 16482 1 40 . 1 1 5 5 LYS N N 15 120.708 0.026 5 1 . . . . 5 K N . 16482 1 41 . 1 1 6 6 THR H H 1 7.274 0.003 2 1 . . . . 6 T H . 16482 1 42 . 1 1 6 6 THR HA H 1 4.455 0.007 15 1 . . . . 6 T HA . 16482 1 43 . 1 1 6 6 THR HB H 1 4.299 0.008 15 1 . . . . 6 T HB . 16482 1 44 . 1 1 6 6 THR HG21 H 1 1.260 0.004 15 1 . . . . 6 T MG . 16482 1 45 . 1 1 6 6 THR HG22 H 1 1.260 0.004 15 1 . . . . 6 T MG . 16482 1 46 . 1 1 6 6 THR HG23 H 1 1.260 0.004 15 1 . . . . 6 T MG . 16482 1 47 . 1 1 6 6 THR CA C 13 61.959 0.093 12 1 . . . . 6 T CA . 16482 1 48 . 1 1 6 6 THR CB C 13 70.115 0.049 12 1 . . . . 6 T CB . 16482 1 49 . 1 1 6 6 THR CG2 C 13 21.686 0.043 12 1 . . . . 6 T CG2 . 16482 1 50 . 1 1 7 7 CYS HA H 1 4.687 0.018 8 1 . . . . 7 C HA . 16482 1 51 . 1 1 7 7 CYS HB2 H 1 3.133 0.012 14 2 . . . . 7 C HB2 . 16482 1 52 . 1 1 7 7 CYS HB3 H 1 2.798 0.009 13 2 . . . . 7 C HB3 . 16482 1 53 . 1 1 7 7 CYS CA C 13 55.430 0.232 6 1 . . . . 7 C CA . 16482 1 54 . 1 1 7 7 CYS CB C 13 39.440 0.082 21 1 . . . . 7 C CB . 16482 1 55 . 1 1 8 8 GLY H H 1 8.153 0.013 8 1 . . . . 8 G H . 16482 1 56 . 1 1 8 8 GLY HA2 H 1 4.157 0.006 11 2 . . . . 8 G HA2 . 16482 1 57 . 1 1 8 8 GLY HA3 H 1 4.117 0.006 10 2 . . . . 8 G HA3 . 16482 1 58 . 1 1 8 8 GLY CA C 13 44.759 0.033 17 1 . . . . 8 G CA . 16482 1 59 . 1 1 8 8 GLY N N 15 107.436 0.091 6 1 . . . . 8 G N . 16482 1 60 . 1 1 9 9 PRO HA H 1 4.473 0.006 14 1 . . . . 9 P HA . 16482 1 61 . 1 1 9 9 PRO HB2 H 1 2.376 0.007 15 2 . . . . 9 P HB2 . 16482 1 62 . 1 1 9 9 PRO HB3 H 1 2.034 0.013 7 2 . . . . 9 P HB3 . 16482 1 63 . 1 1 9 9 PRO HD2 H 1 3.679 0.004 17 2 . . . . 9 P QD . 16482 1 64 . 1 1 9 9 PRO HD3 H 1 3.679 0.004 17 2 . . . . 9 P QD . 16482 1 65 . 1 1 9 9 PRO HG2 H 1 2.090 0.005 16 2 . . . . 9 P QG . 16482 1 66 . 1 1 9 9 PRO HG3 H 1 2.090 0.005 16 2 . . . . 9 P QG . 16482 1 67 . 1 1 9 9 PRO C C 13 177.242 0.060 1 1 . . . . 9 P C . 16482 1 68 . 1 1 9 9 PRO CA C 13 64.131 0.024 10 1 . . . . 9 P CA . 16482 1 69 . 1 1 9 9 PRO CB C 13 32.189 0.018 15 1 . . . . 9 P CB . 16482 1 70 . 1 1 9 9 PRO CD C 13 49.777 0.010 11 1 . . . . 9 P CD . 16482 1 71 . 1 1 9 9 PRO CG C 13 27.377 0.033 12 1 . . . . 9 P CG . 16482 1 72 . 1 1 10 10 SER H H 1 8.602 0.012 3 1 . . . . 10 S H . 16482 1 73 . 1 1 10 10 SER HA H 1 4.458 0.008 13 1 . . . . 10 S HA . 16482 1 74 . 1 1 10 10 SER HB2 H 1 4.052 0.005 18 2 . . . . 10 S QB . 16482 1 75 . 1 1 10 10 SER HB3 H 1 4.052 0.005 18 2 . . . . 10 S QB . 16482 1 76 . 1 1 10 10 SER C C 13 173.856 0.060 1 1 . . . . 10 S C . 16482 1 77 . 1 1 10 10 SER CA C 13 58.501 0.039 12 1 . . . . 10 S CA . 16482 1 78 . 1 1 10 10 SER CB C 13 62.707 0.058 19 1 . . . . 10 S CB . 16482 1 79 . 1 1 10 10 SER N N 15 113.260 0.003 2 1 . . . . 10 S N . 16482 1 80 . 1 1 11 11 SER H H 1 7.680 0.006 33 1 . . . . 11 S H . 16482 1 81 . 1 1 11 11 SER HA H 1 4.956 0.010 24 1 . . . . 11 S HA . 16482 1 82 . 1 1 11 11 SER HB2 H 1 3.514 0.018 31 2 . . . . 11 S QB . 16482 1 83 . 1 1 11 11 SER HB3 H 1 3.514 0.018 31 2 . . . . 11 S QB . 16482 1 84 . 1 1 11 11 SER C C 13 171.401 0.060 1 1 . . . . 11 S C . 16482 1 85 . 1 1 11 11 SER CA C 13 57.774 0.045 19 1 . . . . 11 S CA . 16482 1 86 . 1 1 11 11 SER CB C 13 66.184 0.034 26 1 . . . . 11 S CB . 16482 1 87 . 1 1 11 11 SER N N 15 114.780 0.052 26 1 . . . . 11 S N . 16482 1 88 . 1 1 12 12 PHE H H 1 9.421 0.015 29 1 . . . . 12 F H . 16482 1 89 . 1 1 12 12 PHE HA H 1 4.821 0.015 10 1 . . . . 12 F HA . 16482 1 90 . 1 1 12 12 PHE HB2 H 1 3.035 0.006 10 2 . . . . 12 F HB2 . 16482 1 91 . 1 1 12 12 PHE HB3 H 1 2.965 0.011 12 2 . . . . 12 F HB3 . 16482 1 92 . 1 1 12 12 PHE HD1 H 1 7.161 0.013 40 3 . . . . 12 F QD . 16482 1 93 . 1 1 12 12 PHE HD2 H 1 7.161 0.013 40 3 . . . . 12 F QD . 16482 1 94 . 1 1 12 12 PHE HE1 H 1 7.307 0.015 36 3 . . . . 12 F QE . 16482 1 95 . 1 1 12 12 PHE HE2 H 1 7.307 0.015 36 3 . . . . 12 F QE . 16482 1 96 . 1 1 12 12 PHE HZ H 1 7.029 0.010 24 1 . . . . 12 F HZ . 16482 1 97 . 1 1 12 12 PHE C C 13 173.866 0.060 1 1 . . . . 12 F C . 16482 1 98 . 1 1 12 12 PHE CA C 13 56.572 0.045 9 1 . . . . 12 F CA . 16482 1 99 . 1 1 12 12 PHE CB C 13 43.517 0.024 27 1 . . . . 12 F CB . 16482 1 100 . 1 1 12 12 PHE CD1 C 13 132.432 0.045 23 3 . . . . 12 F CD1 . 16482 1 101 . 1 1 12 12 PHE CE1 C 13 130.915 0.045 20 3 . . . . 12 F CE1 . 16482 1 102 . 1 1 12 12 PHE CZ C 13 129.349 0.073 15 1 . . . . 12 F CZ . 16482 1 103 . 1 1 12 12 PHE N N 15 124.916 0.050 19 1 . . . . 12 F N . 16482 1 104 . 1 1 13 13 SER H H 1 7.948 0.021 26 1 . . . . 13 S H . 16482 1 105 . 1 1 13 13 SER HA H 1 4.737 0.004 5 1 . . . . 13 S HA . 16482 1 106 . 1 1 13 13 SER HB2 H 1 3.640 0.003 14 2 . . . . 13 S HB2 . 16482 1 107 . 1 1 13 13 SER HB3 H 1 3.534 0.012 17 2 . . . . 13 S HB3 . 16482 1 108 . 1 1 13 13 SER C C 13 173.910 0.060 1 1 . . . . 13 S C . 16482 1 109 . 1 1 13 13 SER CA C 13 56.613 0.032 9 1 . . . . 13 S CA . 16482 1 110 . 1 1 13 13 SER CB C 13 63.615 0.039 35 1 . . . . 13 S CB . 16482 1 111 . 1 1 13 13 SER N N 15 121.342 0.045 19 1 . . . . 13 S N . 16482 1 112 . 1 1 14 14 CYS H H 1 8.312 0.029 24 1 . . . . 14 C H . 16482 1 113 . 1 1 14 14 CYS HA H 1 4.807 0.013 7 1 . . . . 14 C HA . 16482 1 114 . 1 1 14 14 CYS HB2 H 1 3.692 0.007 27 2 . . . . 14 C HB2 . 16482 1 115 . 1 1 14 14 CYS HB3 H 1 2.980 0.011 27 2 . . . . 14 C HB3 . 16482 1 116 . 1 1 14 14 CYS CA C 13 52.881 0.078 5 1 . . . . 14 C CA . 16482 1 117 . 1 1 14 14 CYS CB C 13 36.099 0.026 36 1 . . . . 14 C CB . 16482 1 118 . 1 1 14 14 CYS N N 15 126.132 0.040 16 1 . . . . 14 C N . 16482 1 119 . 1 1 15 15 PRO HA H 1 4.275 0.004 15 1 . . . . 15 P HA . 16482 1 120 . 1 1 15 15 PRO HB2 H 1 2.326 0.006 13 2 . . . . 15 P HB2 . 16482 1 121 . 1 1 15 15 PRO HB3 H 1 2.020 0.006 8 2 . . . . 15 P HB3 . 16482 1 122 . 1 1 15 15 PRO HD2 H 1 4.276 0.008 26 2 . . . . 15 P HD2 . 16482 1 123 . 1 1 15 15 PRO HD3 H 1 3.927 0.012 30 2 . . . . 15 P HD3 . 16482 1 124 . 1 1 15 15 PRO HG2 H 1 2.252 0.018 30 2 . . . . 15 P HG2 . 16482 1 125 . 1 1 15 15 PRO HG3 H 1 2.000 0.004 15 2 . . . . 15 P HG3 . 16482 1 126 . 1 1 15 15 PRO CA C 13 64.165 0.050 13 1 . . . . 15 P CA . 16482 1 127 . 1 1 15 15 PRO CB C 13 32.177 0.009 15 1 . . . . 15 P CB . 16482 1 128 . 1 1 15 15 PRO CD C 13 51.445 0.037 36 1 . . . . 15 P CD . 16482 1 129 . 1 1 15 15 PRO CG C 13 27.599 0.040 33 1 . . . . 15 P CG . 16482 1 130 . 1 1 16 16 GLY HA2 H 1 4.199 0.005 15 2 . . . . 16 G HA2 . 16482 1 131 . 1 1 16 16 GLY HA3 H 1 3.743 0.002 16 2 . . . . 16 G HA3 . 16482 1 132 . 1 1 16 16 GLY C C 13 174.145 0.060 1 1 . . . . 16 G C . 16482 1 133 . 1 1 16 16 GLY CA C 13 45.802 0.025 25 1 . . . . 16 G CA . 16482 1 134 . 1 1 17 17 THR H H 1 7.735 0.004 23 1 . . . . 17 T H . 16482 1 135 . 1 1 17 17 THR HA H 1 4.791 0.008 7 1 . . . . 17 T HA . 16482 1 136 . 1 1 17 17 THR HB H 1 4.374 0.005 21 1 . . . . 17 T HB . 16482 1 137 . 1 1 17 17 THR HG21 H 1 1.190 0.008 21 1 . . . . 17 T MG . 16482 1 138 . 1 1 17 17 THR HG22 H 1 1.190 0.008 21 1 . . . . 17 T MG . 16482 1 139 . 1 1 17 17 THR HG23 H 1 1.190 0.008 21 1 . . . . 17 T MG . 16482 1 140 . 1 1 17 17 THR CA C 13 60.528 0.011 7 1 . . . . 17 T CA . 16482 1 141 . 1 1 17 17 THR CB C 13 72.519 0.039 17 1 . . . . 17 T CB . 16482 1 142 . 1 1 17 17 THR CG2 C 13 21.218 0.028 16 1 . . . . 17 T CG2 . 16482 1 143 . 1 1 17 17 THR N N 15 108.874 0.047 19 1 . . . . 17 T N . 16482 1 144 . 1 1 18 18 HIS HA H 1 4.538 0.005 3 1 . . . . 18 H HA . 16482 1 145 . 1 1 18 18 HIS HB2 H 1 3.364 0.026 5 2 . . . . 18 H HB2 . 16482 1 146 . 1 1 18 18 HIS HB3 H 1 3.161 0.049 5 2 . . . . 18 H HB3 . 16482 1 147 . 1 1 18 18 HIS HD2 H 1 6.970 0.008 3 1 . . . . 18 H HD2 . 16482 1 148 . 1 1 18 18 HIS HE1 H 1 7.841 0.003 8 1 . . . . 18 H HE1 . 16482 1 149 . 1 1 18 18 HIS C C 13 176.629 0.060 1 1 . . . . 18 H C . 16482 1 150 . 1 1 18 18 HIS CB C 13 29.416 0.219 6 1 . . . . 18 H CB . 16482 1 151 . 1 1 18 18 HIS CD2 C 13 119.864 0.061 3 1 . . . . 18 H CD2 . 16482 1 152 . 1 1 18 18 HIS CE1 C 13 138.086 0.045 7 1 . . . . 18 H CE1 . 16482 1 153 . 1 1 19 19 VAL H H 1 7.914 0.012 18 1 . . . . 19 V H . 16482 1 154 . 1 1 19 19 VAL HA H 1 4.246 0.007 4 1 . . . . 19 V HA . 16482 1 155 . 1 1 19 19 VAL HB H 1 2.042 0.007 21 1 . . . . 19 V HB . 16482 1 156 . 1 1 19 19 VAL HG11 H 1 1.038 0.005 16 2 . . . . 19 V MG1 . 16482 1 157 . 1 1 19 19 VAL HG12 H 1 1.038 0.005 16 2 . . . . 19 V MG1 . 16482 1 158 . 1 1 19 19 VAL HG13 H 1 1.038 0.005 16 2 . . . . 19 V MG1 . 16482 1 159 . 1 1 19 19 VAL HG21 H 1 1.064 0.007 26 2 . . . . 19 V MG2 . 16482 1 160 . 1 1 19 19 VAL HG22 H 1 1.064 0.007 26 2 . . . . 19 V MG2 . 16482 1 161 . 1 1 19 19 VAL HG23 H 1 1.064 0.007 26 2 . . . . 19 V MG2 . 16482 1 162 . 1 1 19 19 VAL CA C 13 63.521 0.060 1 1 . . . . 19 V CA . 16482 1 163 . 1 1 19 19 VAL CB C 13 33.904 0.068 15 1 . . . . 19 V CB . 16482 1 164 . 1 1 19 19 VAL CG1 C 13 21.443 0.044 14 2 . . . . 19 V CG1 . 16482 1 165 . 1 1 19 19 VAL CG2 C 13 21.824 0.041 21 2 . . . . 19 V CG2 . 16482 1 166 . 1 1 19 19 VAL N N 15 119.013 0.117 10 1 . . . . 19 V N . 16482 1 167 . 1 1 20 20 CYS H H 1 8.844 0.029 5 1 . . . . 20 C H . 16482 1 168 . 1 1 20 20 CYS HA H 1 5.520 0.009 26 1 . . . . 20 C HA . 16482 1 169 . 1 1 20 20 CYS HB2 H 1 2.894 0.004 16 2 . . . . 20 C HB2 . 16482 1 170 . 1 1 20 20 CYS HB3 H 1 2.743 0.007 16 2 . . . . 20 C HB3 . 16482 1 171 . 1 1 20 20 CYS CA C 13 53.649 0.045 20 1 . . . . 20 C CA . 16482 1 172 . 1 1 20 20 CYS CB C 13 42.656 0.048 25 1 . . . . 20 C CB . 16482 1 173 . 1 1 21 21 VAL H H 1 9.546 0.029 17 1 . . . . 21 V H . 16482 1 174 . 1 1 21 21 VAL HA H 1 4.787 0.012 3 1 . . . . 21 V HA . 16482 1 175 . 1 1 21 21 VAL HB H 1 2.297 0.011 26 1 . . . . 21 V HB . 16482 1 176 . 1 1 21 21 VAL HG11 H 1 1.149 0.012 35 2 . . . . 21 V MG1 . 16482 1 177 . 1 1 21 21 VAL HG12 H 1 1.149 0.012 35 2 . . . . 21 V MG1 . 16482 1 178 . 1 1 21 21 VAL HG13 H 1 1.149 0.012 35 2 . . . . 21 V MG1 . 16482 1 179 . 1 1 21 21 VAL HG21 H 1 1.213 0.009 29 2 . . . . 21 V MG2 . 16482 1 180 . 1 1 21 21 VAL HG22 H 1 1.213 0.009 29 2 . . . . 21 V MG2 . 16482 1 181 . 1 1 21 21 VAL HG23 H 1 1.213 0.009 29 2 . . . . 21 V MG2 . 16482 1 182 . 1 1 21 21 VAL CA C 13 58.280 0.060 1 1 . . . . 21 V CA . 16482 1 183 . 1 1 21 21 VAL CB C 13 34.202 0.033 15 1 . . . . 21 V CB . 16482 1 184 . 1 1 21 21 VAL CG1 C 13 20.837 0.057 26 2 . . . . 21 V CG1 . 16482 1 185 . 1 1 21 21 VAL CG2 C 13 22.410 0.076 20 2 . . . . 21 V CG2 . 16482 1 186 . 1 1 21 21 VAL N N 15 120.700 0.041 5 1 . . . . 21 V N . 16482 1 187 . 1 1 22 22 PRO HA H 1 4.363 0.008 25 1 . . . . 22 P HA . 16482 1 188 . 1 1 22 22 PRO HB2 H 1 2.146 0.012 22 2 . . . . 22 P HB2 . 16482 1 189 . 1 1 22 22 PRO HB3 H 1 1.289 0.011 17 2 . . . . 22 P HB3 . 16482 1 190 . 1 1 22 22 PRO HD2 H 1 3.039 0.017 5 2 . . . . 22 P HD2 . 16482 1 191 . 1 1 22 22 PRO HD3 H 1 2.536 0.024 5 2 . . . . 22 P HD3 . 16482 1 192 . 1 1 22 22 PRO HG2 H 1 1.889 0.029 3 2 . . . . 22 P HG2 . 16482 1 193 . 1 1 22 22 PRO HG3 H 1 0.748 0.021 2 2 . . . . 22 P HG3 . 16482 1 194 . 1 1 22 22 PRO C C 13 177.177 0.060 1 1 . . . . 22 P C . 16482 1 195 . 1 1 22 22 PRO CA C 13 62.772 0.038 21 1 . . . . 22 P CA . 16482 1 196 . 1 1 22 22 PRO CB C 13 32.521 0.023 29 1 . . . . 22 P CB . 16482 1 197 . 1 1 22 22 PRO CD C 13 48.841 0.015 5 1 . . . . 22 P CD . 16482 1 198 . 1 1 23 23 GLU H H 1 8.140 0.006 36 1 . . . . 23 E H . 16482 1 199 . 1 1 23 23 GLU HA H 1 3.929 0.006 35 1 . . . . 23 E HA . 16482 1 200 . 1 1 23 23 GLU HB2 H 1 2.060 0.005 11 2 . . . . 23 E HB2 . 16482 1 201 . 1 1 23 23 GLU HB3 H 1 1.969 0.006 12 2 . . . . 23 E HB3 . 16482 1 202 . 1 1 23 23 GLU HG2 H 1 2.251 0.022 16 2 . . . . 23 E QG . 16482 1 203 . 1 1 23 23 GLU HG3 H 1 2.251 0.022 16 2 . . . . 23 E QG . 16482 1 204 . 1 1 23 23 GLU C C 13 178.691 0.060 1 1 . . . . 23 E C . 16482 1 205 . 1 1 23 23 GLU CA C 13 59.455 0.025 31 1 . . . . 23 E CA . 16482 1 206 . 1 1 23 23 GLU CB C 13 29.391 0.065 26 1 . . . . 23 E CB . 16482 1 207 . 1 1 23 23 GLU CG C 13 36.363 0.024 13 1 . . . . 23 E CG . 16482 1 208 . 1 1 23 23 GLU N N 15 121.344 0.049 27 1 . . . . 23 E N . 16482 1 209 . 1 1 24 24 ARG H H 1 8.148 0.006 26 1 . . . . 24 R H . 16482 1 210 . 1 1 24 24 ARG HA H 1 4.301 0.013 8 1 . . . . 24 R HA . 16482 1 211 . 1 1 24 24 ARG HB2 H 1 1.907 0.013 4 2 . . . . 24 R QB . 16482 1 212 . 1 1 24 24 ARG HB3 H 1 1.907 0.013 4 2 . . . . 24 R QB . 16482 1 213 . 1 1 24 24 ARG HD2 H 1 3.225 0.014 10 2 . . . . 24 R QD . 16482 1 214 . 1 1 24 24 ARG HD3 H 1 3.225 0.014 10 2 . . . . 24 R QD . 16482 1 215 . 1 1 24 24 ARG HG2 H 1 1.769 0.005 1 2 . . . . 24 R HG2 . 16482 1 216 . 1 1 24 24 ARG HG3 H 1 1.636 0.005 1 2 . . . . 24 R HG3 . 16482 1 217 . 1 1 24 24 ARG C C 13 176.507 0.060 1 1 . . . . 24 R C . 16482 1 218 . 1 1 24 24 ARG CA C 13 57.695 0.032 10 1 . . . . 24 R CA . 16482 1 219 . 1 1 24 24 ARG CB C 13 29.688 0.049 5 1 . . . . 24 R CB . 16482 1 220 . 1 1 24 24 ARG CD C 13 43.334 0.037 11 1 . . . . 24 R CD . 16482 1 221 . 1 1 24 24 ARG CG C 13 27.234 0.209 2 1 . . . . 24 R CG . 16482 1 222 . 1 1 24 24 ARG N N 15 116.183 0.052 24 1 . . . . 24 R N . 16482 1 223 . 1 1 25 25 TRP H H 1 8.092 0.011 27 1 . . . . 25 W H . 16482 1 224 . 1 1 25 25 TRP HA H 1 5.319 0.005 36 1 . . . . 25 W HA . 16482 1 225 . 1 1 25 25 TRP HB2 H 1 3.922 0.008 30 2 . . . . 25 W HB2 . 16482 1 226 . 1 1 25 25 TRP HB3 H 1 3.046 0.012 28 2 . . . . 25 W HB3 . 16482 1 227 . 1 1 25 25 TRP HD1 H 1 6.862 0.015 25 1 . . . . 25 W HD1 . 16482 1 228 . 1 1 25 25 TRP HE1 H 1 9.943 0.010 25 1 . . . . 25 W HE1 . 16482 1 229 . 1 1 25 25 TRP HE3 H 1 7.428 0.052 14 1 . . . . 25 W HE3 . 16482 1 230 . 1 1 25 25 TRP HH2 H 1 7.258 0.003 8 1 . . . . 25 W HH2 . 16482 1 231 . 1 1 25 25 TRP HZ2 H 1 7.364 0.010 14 1 . . . . 25 W HZ2 . 16482 1 232 . 1 1 25 25 TRP HZ3 H 1 7.231 0.009 20 1 . . . . 25 W HZ3 . 16482 1 233 . 1 1 25 25 TRP C C 13 177.347 0.060 1 1 . . . . 25 W C . 16482 1 234 . 1 1 25 25 TRP CA C 13 54.692 0.060 27 1 . . . . 25 W CA . 16482 1 235 . 1 1 25 25 TRP CB C 13 28.137 0.063 45 1 . . . . 25 W CB . 16482 1 236 . 1 1 25 25 TRP CD1 C 13 123.412 0.070 17 1 . . . . 25 W CD1 . 16482 1 237 . 1 1 25 25 TRP CE3 C 13 121.335 0.202 7 1 . . . . 25 W CE3 . 16482 1 238 . 1 1 25 25 TRP CH2 C 13 125.136 0.118 8 1 . . . . 25 W CH2 . 16482 1 239 . 1 1 25 25 TRP CZ2 C 13 114.702 0.049 9 1 . . . . 25 W CZ2 . 16482 1 240 . 1 1 25 25 TRP CZ3 C 13 121.416 0.056 13 1 . . . . 25 W CZ3 . 16482 1 241 . 1 1 25 25 TRP N N 15 117.355 0.048 22 1 . . . . 25 W N . 16482 1 242 . 1 1 25 25 TRP NE1 N 15 125.951 0.062 20 1 . . . . 25 W NE1 . 16482 1 243 . 1 1 26 26 LEU H H 1 7.984 0.007 38 1 . . . . 26 L H . 16482 1 244 . 1 1 26 26 LEU HA H 1 4.584 0.011 24 1 . . . . 26 L HA . 16482 1 245 . 1 1 26 26 LEU HB2 H 1 1.924 0.009 24 2 . . . . 26 L HB2 . 16482 1 246 . 1 1 26 26 LEU HB3 H 1 1.599 0.007 31 2 . . . . 26 L HB3 . 16482 1 247 . 1 1 26 26 LEU HD11 H 1 0.433 0.007 45 2 . . . . 26 L MD1 . 16482 1 248 . 1 1 26 26 LEU HD12 H 1 0.433 0.007 45 2 . . . . 26 L MD1 . 16482 1 249 . 1 1 26 26 LEU HD13 H 1 0.433 0.007 45 2 . . . . 26 L MD1 . 16482 1 250 . 1 1 26 26 LEU HD21 H 1 0.882 0.014 48 2 . . . . 26 L MD2 . 16482 1 251 . 1 1 26 26 LEU HD22 H 1 0.882 0.014 48 2 . . . . 26 L MD2 . 16482 1 252 . 1 1 26 26 LEU HD23 H 1 0.882 0.014 48 2 . . . . 26 L MD2 . 16482 1 253 . 1 1 26 26 LEU HG H 1 1.871 0.012 22 1 . . . . 26 L HG . 16482 1 254 . 1 1 26 26 LEU C C 13 176.280 0.060 1 1 . . . . 26 L C . 16482 1 255 . 1 1 26 26 LEU CA C 13 55.274 0.067 15 1 . . . . 26 L CA . 16482 1 256 . 1 1 26 26 LEU CB C 13 40.394 0.039 40 1 . . . . 26 L CB . 16482 1 257 . 1 1 26 26 LEU CD1 C 13 22.181 0.025 26 2 . . . . 26 L CD1 . 16482 1 258 . 1 1 26 26 LEU CD2 C 13 24.683 0.033 28 2 . . . . 26 L CD2 . 16482 1 259 . 1 1 26 26 LEU CG C 13 26.793 0.054 20 1 . . . . 26 L CG . 16482 1 260 . 1 1 26 26 LEU N N 15 125.873 0.053 28 1 . . . . 26 L N . 16482 1 261 . 1 1 27 27 CYS H H 1 8.811 0.010 57 1 . . . . 27 C H . 16482 1 262 . 1 1 27 27 CYS HA H 1 4.579 0.011 17 1 . . . . 27 C HA . 16482 1 263 . 1 1 27 27 CYS HB2 H 1 3.349 0.012 23 2 . . . . 27 C HB2 . 16482 1 264 . 1 1 27 27 CYS HB3 H 1 3.122 0.008 17 2 . . . . 27 C HB3 . 16482 1 265 . 1 1 27 27 CYS C C 13 175.946 0.000 1 1 . . . . 27 C C . 16482 1 266 . 1 1 27 27 CYS CA C 13 54.731 0.078 14 1 . . . . 27 C CA . 16482 1 267 . 1 1 27 27 CYS CB C 13 34.415 0.024 36 1 . . . . 27 C CB . 16482 1 268 . 1 1 27 27 CYS N N 15 120.227 0.054 38 1 . . . . 27 C N . 16482 1 269 . 1 1 28 28 ASP H H 1 9.697 0.007 39 1 . . . . 28 D H . 16482 1 270 . 1 1 28 28 ASP HA H 1 4.833 0.006 18 1 . . . . 28 D HA . 16482 1 271 . 1 1 28 28 ASP HB2 H 1 3.214 0.015 18 2 . . . . 28 D HB2 . 16482 1 272 . 1 1 28 28 ASP HB3 H 1 2.486 0.007 17 2 . . . . 28 D HB3 . 16482 1 273 . 1 1 28 28 ASP C C 13 177.792 0.060 1 1 . . . . 28 D C . 16482 1 274 . 1 1 28 28 ASP CA C 13 52.778 0.101 13 1 . . . . 28 D CA . 16482 1 275 . 1 1 28 28 ASP CB C 13 41.978 0.069 26 1 . . . . 28 D CB . 16482 1 276 . 1 1 28 28 ASP N N 15 121.331 0.049 27 1 . . . . 28 D N . 16482 1 277 . 1 1 29 29 GLY H H 1 9.677 0.015 27 1 . . . . 29 G H . 16482 1 278 . 1 1 29 29 GLY HA2 H 1 4.319 0.007 16 2 . . . . 29 G HA2 . 16482 1 279 . 1 1 29 29 GLY HA3 H 1 3.498 0.005 18 2 . . . . 29 G HA3 . 16482 1 280 . 1 1 29 29 GLY C C 13 173.393 0.060 1 1 . . . . 29 G C . 16482 1 281 . 1 1 29 29 GLY CA C 13 45.510 0.019 26 1 . . . . 29 G CA . 16482 1 282 . 1 1 29 29 GLY N N 15 111.914 0.040 22 1 . . . . 29 G N . 16482 1 283 . 1 1 30 30 ASP H H 1 7.607 0.008 36 1 . . . . 30 D H . 16482 1 284 . 1 1 30 30 ASP HA H 1 4.953 0.002 13 1 . . . . 30 D HA . 16482 1 285 . 1 1 30 30 ASP HB2 H 1 2.451 0.016 9 2 . . . . 30 D QB . 16482 1 286 . 1 1 30 30 ASP HB3 H 1 2.451 0.016 9 2 . . . . 30 D QB . 16482 1 287 . 1 1 30 30 ASP CA C 13 52.374 0.067 12 1 . . . . 30 D CA . 16482 1 288 . 1 1 30 30 ASP CB C 13 42.462 0.022 9 1 . . . . 30 D CB . 16482 1 289 . 1 1 30 30 ASP N N 15 118.986 0.051 26 1 . . . . 30 D N . 16482 1 290 . 1 1 31 31 LYS HA H 1 4.369 0.011 31 1 . . . . 31 K HA . 16482 1 291 . 1 1 31 31 LYS HB2 H 1 1.943 0.015 19 2 . . . . 31 K HB2 . 16482 1 292 . 1 1 31 31 LYS HB3 H 1 1.825 0.004 14 2 . . . . 31 K HB3 . 16482 1 293 . 1 1 31 31 LYS HD2 H 1 1.705 0.005 24 2 . . . . 31 K QD . 16482 1 294 . 1 1 31 31 LYS HD3 H 1 1.705 0.005 24 2 . . . . 31 K QD . 16482 1 295 . 1 1 31 31 LYS HE2 H 1 3.007 0.003 21 2 . . . . 31 K QE . 16482 1 296 . 1 1 31 31 LYS HE3 H 1 3.007 0.003 21 2 . . . . 31 K QE . 16482 1 297 . 1 1 31 31 LYS HG2 H 1 1.682 0.008 22 2 . . . . 31 K HG2 . 16482 1 298 . 1 1 31 31 LYS HG3 H 1 1.218 0.005 33 2 . . . . 31 K HG3 . 16482 1 299 . 1 1 31 31 LYS C C 13 174.085 0.060 1 1 . . . . 31 K C . 16482 1 300 . 1 1 31 31 LYS CA C 13 57.447 0.042 23 1 . . . . 31 K CA . 16482 1 301 . 1 1 31 31 LYS CB C 13 30.875 0.031 33 1 . . . . 31 K CB . 16482 1 302 . 1 1 31 31 LYS CD C 13 29.663 0.026 22 1 . . . . 31 K CD . 16482 1 303 . 1 1 31 31 LYS CE C 13 42.017 0.027 15 1 . . . . 31 K CE . 16482 1 304 . 1 1 31 31 LYS CG C 13 25.708 0.040 39 1 . . . . 31 K CG . 16482 1 305 . 1 1 32 32 ASP H H 1 10.185 0.008 55 1 . . . . 32 D H . 16482 1 306 . 1 1 32 32 ASP HA H 1 4.669 0.008 7 1 . . . . 32 D HA . 16482 1 307 . 1 1 32 32 ASP HB2 H 1 2.928 0.006 6 2 . . . . 32 D HB2 . 16482 1 308 . 1 1 32 32 ASP HB3 H 1 2.749 0.005 23 2 . . . . 32 D HB3 . 16482 1 309 . 1 1 32 32 ASP C C 13 177.832 0.060 1 1 . . . . 32 D C . 16482 1 310 . 1 1 32 32 ASP CA C 13 57.071 0.029 6 1 . . . . 32 D CA . 16482 1 311 . 1 1 32 32 ASP CB C 13 43.713 0.033 26 1 . . . . 32 D CB . 16482 1 312 . 1 1 32 32 ASP N N 15 129.069 0.062 35 1 . . . . 32 D N . 16482 1 313 . 1 1 33 33 CYS H H 1 8.513 0.006 43 1 . . . . 33 C H . 16482 1 314 . 1 1 33 33 CYS HA H 1 5.064 0.012 29 1 . . . . 33 C HA . 16482 1 315 . 1 1 33 33 CYS HB2 H 1 3.765 0.015 23 2 . . . . 33 C HB2 . 16482 1 316 . 1 1 33 33 CYS HB3 H 1 3.031 0.009 28 2 . . . . 33 C HB3 . 16482 1 317 . 1 1 33 33 CYS CA C 13 52.573 0.059 16 1 . . . . 33 C CA . 16482 1 318 . 1 1 33 33 CYS CB C 13 37.995 0.024 40 1 . . . . 33 C CB . 16482 1 319 . 1 1 33 33 CYS N N 15 117.397 0.046 33 1 . . . . 33 C N . 16482 1 320 . 1 1 34 34 ALA HA H 1 4.177 0.004 20 1 . . . . 34 A HA . 16482 1 321 . 1 1 34 34 ALA HB1 H 1 1.549 0.013 19 1 . . . . 34 A MB . 16482 1 322 . 1 1 34 34 ALA HB2 H 1 1.549 0.013 19 1 . . . . 34 A MB . 16482 1 323 . 1 1 34 34 ALA HB3 H 1 1.549 0.013 19 1 . . . . 34 A MB . 16482 1 324 . 1 1 34 34 ALA C C 13 178.351 0.060 1 1 . . . . 34 A C . 16482 1 325 . 1 1 34 34 ALA CA C 13 55.795 0.046 21 1 . . . . 34 A CA . 16482 1 326 . 1 1 34 34 ALA CB C 13 18.258 0.030 16 1 . . . . 34 A CB . 16482 1 327 . 1 1 35 35 ASP H H 1 8.170 0.013 40 1 . . . . 35 D H . 16482 1 328 . 1 1 35 35 ASP HA H 1 4.664 0.004 5 1 . . . . 35 D HA . 16482 1 329 . 1 1 35 35 ASP HB2 H 1 3.138 0.013 17 2 . . . . 35 D HB2 . 16482 1 330 . 1 1 35 35 ASP HB3 H 1 2.645 0.005 15 2 . . . . 35 D HB3 . 16482 1 331 . 1 1 35 35 ASP C C 13 178.649 0.060 1 1 . . . . 35 D C . 16482 1 332 . 1 1 35 35 ASP CA C 13 52.719 0.030 9 1 . . . . 35 D CA . 16482 1 333 . 1 1 35 35 ASP CB C 13 40.882 0.028 30 1 . . . . 35 D CB . 16482 1 334 . 1 1 35 35 ASP N N 15 113.279 0.058 28 1 . . . . 35 D N . 16482 1 335 . 1 1 36 36 GLY H H 1 8.389 0.011 52 1 . . . . 36 G H . 16482 1 336 . 1 1 36 36 GLY HA2 H 1 4.060 0.012 33 2 . . . . 36 G HA2 . 16482 1 337 . 1 1 36 36 GLY HA3 H 1 3.668 0.008 34 2 . . . . 36 G HA3 . 16482 1 338 . 1 1 36 36 GLY C C 13 177.292 0.060 1 1 . . . . 36 G C . 16482 1 339 . 1 1 36 36 GLY CA C 13 46.310 0.044 49 1 . . . . 36 G CA . 16482 1 340 . 1 1 36 36 GLY N N 15 105.842 0.056 36 1 . . . . 36 G N . 16482 1 341 . 1 1 37 37 ALA H H 1 8.622 0.014 47 1 . . . . 37 A H . 16482 1 342 . 1 1 37 37 ALA HA H 1 4.125 0.005 20 1 . . . . 37 A HA . 16482 1 343 . 1 1 37 37 ALA HB1 H 1 1.900 0.008 44 1 . . . . 37 A MB . 16482 1 344 . 1 1 37 37 ALA HB2 H 1 1.900 0.008 44 1 . . . . 37 A MB . 16482 1 345 . 1 1 37 37 ALA HB3 H 1 1.900 0.008 44 1 . . . . 37 A MB . 16482 1 346 . 1 1 37 37 ALA C C 13 179.201 0.060 1 1 . . . . 37 A C . 16482 1 347 . 1 1 37 37 ALA CA C 13 56.135 0.032 24 1 . . . . 37 A CA . 16482 1 348 . 1 1 37 37 ALA CB C 13 19.977 0.042 38 1 . . . . 37 A CB . 16482 1 349 . 1 1 37 37 ALA N N 15 122.946 0.050 30 1 . . . . 37 A N . 16482 1 350 . 1 1 38 38 ASP H H 1 9.788 0.015 52 1 . . . . 38 D H . 16482 1 351 . 1 1 38 38 ASP HA H 1 3.745 0.014 36 1 . . . . 38 D HA . 16482 1 352 . 1 1 38 38 ASP HB2 H 1 2.830 0.011 21 2 . . . . 38 D HB2 . 16482 1 353 . 1 1 38 38 ASP HB3 H 1 2.716 0.010 23 2 . . . . 38 D HB3 . 16482 1 354 . 1 1 38 38 ASP C C 13 172.543 0.060 1 1 . . . . 38 D C . 16482 1 355 . 1 1 38 38 ASP CA C 13 55.020 0.025 24 1 . . . . 38 D CA . 16482 1 356 . 1 1 38 38 ASP CB C 13 40.792 0.040 43 1 . . . . 38 D CB . 16482 1 357 . 1 1 38 38 ASP N N 15 110.881 0.076 31 1 . . . . 38 D N . 16482 1 358 . 1 1 39 39 GLU H H 1 7.617 0.011 59 1 . . . . 39 E H . 16482 1 359 . 1 1 39 39 GLU HA H 1 4.816 0.011 17 1 . . . . 39 E HA . 16482 1 360 . 1 1 39 39 GLU HB2 H 1 2.558 0.015 39 2 . . . . 39 E HB2 . 16482 1 361 . 1 1 39 39 GLU HB3 H 1 1.670 0.010 29 2 . . . . 39 E HB3 . 16482 1 362 . 1 1 39 39 GLU HG2 H 1 2.183 0.008 28 2 . . . . 39 E HG2 . 16482 1 363 . 1 1 39 39 GLU HG3 H 1 1.958 0.009 27 2 . . . . 39 E HG3 . 16482 1 364 . 1 1 39 39 GLU C C 13 175.649 0.060 1 1 . . . . 39 E C . 16482 1 365 . 1 1 39 39 GLU CA C 13 54.237 0.068 16 1 . . . . 39 E CA . 16482 1 366 . 1 1 39 39 GLU CB C 13 30.641 0.041 51 1 . . . . 39 E CB . 16482 1 367 . 1 1 39 39 GLU CG C 13 36.810 0.046 44 1 . . . . 39 E CG . 16482 1 368 . 1 1 39 39 GLU N N 15 115.720 0.052 37 1 . . . . 39 E N . 16482 1 369 . 1 1 40 40 SER H H 1 7.372 0.006 48 1 . . . . 40 S H . 16482 1 370 . 1 1 40 40 SER HA H 1 4.929 0.013 12 1 . . . . 40 S HA . 16482 1 371 . 1 1 40 40 SER HB2 H 1 4.395 0.011 23 2 . . . . 40 S HB2 . 16482 1 372 . 1 1 40 40 SER HB3 H 1 4.024 0.007 24 2 . . . . 40 S HB3 . 16482 1 373 . 1 1 40 40 SER C C 13 176.001 0.060 1 1 . . . . 40 S C . 16482 1 374 . 1 1 40 40 SER CA C 13 57.592 0.056 15 1 . . . . 40 S CA . 16482 1 375 . 1 1 40 40 SER CB C 13 67.911 0.045 44 1 . . . . 40 S CB . 16482 1 376 . 1 1 40 40 SER N N 15 115.668 0.047 36 1 . . . . 40 S N . 16482 1 377 . 1 1 41 41 ILE H H 1 8.764 0.014 28 1 . . . . 41 I H . 16482 1 378 . 1 1 41 41 ILE HA H 1 4.137 0.007 30 1 . . . . 41 I HA . 16482 1 379 . 1 1 41 41 ILE HB H 1 1.964 0.014 24 1 . . . . 41 I HB . 16482 1 380 . 1 1 41 41 ILE HD11 H 1 0.953 0.010 18 1 . . . . 41 I MD . 16482 1 381 . 1 1 41 41 ILE HD12 H 1 0.953 0.010 18 1 . . . . 41 I MD . 16482 1 382 . 1 1 41 41 ILE HD13 H 1 0.953 0.010 18 1 . . . . 41 I MD . 16482 1 383 . 1 1 41 41 ILE HG12 H 1 1.583 0.005 23 1 . . . . 41 I HG11 . 16482 1 384 . 1 1 41 41 ILE HG13 H 1 1.330 0.007 24 1 . . . . 41 I HG12 . 16482 1 385 . 1 1 41 41 ILE HG21 H 1 1.103 0.013 20 1 . . . . 41 I HG21 . 16482 1 386 . 1 1 41 41 ILE HG22 H 1 1.103 0.013 23 1 . . . . 41 I HG22 . 16482 1 387 . 1 1 41 41 ILE HG23 H 1 1.103 0.013 23 1 . . . . 41 I HG22 . 16482 1 388 . 1 1 41 41 ILE C C 13 179.215 0.060 1 1 . . . . 41 I C . 16482 1 389 . 1 1 41 41 ILE CA C 13 63.997 0.039 27 1 . . . . 41 I CA . 16482 1 390 . 1 1 41 41 ILE CB C 13 38.196 0.032 23 1 . . . . 41 I CB . 16482 1 391 . 1 1 41 41 ILE CD1 C 13 13.664 0.029 16 1 . . . . 41 I CD1 . 16482 1 392 . 1 1 41 41 ILE CG1 C 13 28.509 0.035 31 1 . . . . 41 I CG1 . 16482 1 393 . 1 1 41 41 ILE CG2 C 13 17.472 0.040 18 1 . . . . 41 I CG2 . 16482 1 394 . 1 1 41 41 ILE N N 15 120.825 0.056 22 1 . . . . 41 I N . 16482 1 395 . 1 1 42 42 ALA H H 1 8.210 0.012 30 1 . . . . 42 A H . 16482 1 396 . 1 1 42 42 ALA HA H 1 4.290 0.014 19 1 . . . . 42 A HA . 16482 1 397 . 1 1 42 42 ALA HB1 H 1 1.619 0.010 29 1 . . . . 42 A MB . 16482 1 398 . 1 1 42 42 ALA HB2 H 1 1.619 0.010 29 1 . . . . 42 A MB . 16482 1 399 . 1 1 42 42 ALA HB3 H 1 1.619 0.010 29 1 . . . . 42 A MB . 16482 1 400 . 1 1 42 42 ALA C C 13 178.533 0.000 1 1 . . . . 42 A C . 16482 1 401 . 1 1 42 42 ALA CA C 13 54.778 0.062 21 1 . . . . 42 A CA . 16482 1 402 . 1 1 42 42 ALA CB C 13 18.414 0.035 22 1 . . . . 42 A CB . 16482 1 403 . 1 1 42 42 ALA N N 15 124.652 0.072 22 1 . . . . 42 A N . 16482 1 404 . 1 1 43 43 ALA H H 1 7.428 0.007 37 1 . . . . 43 A H . 16482 1 405 . 1 1 43 43 ALA HA H 1 4.302 0.004 19 1 . . . . 43 A HA . 16482 1 406 . 1 1 43 43 ALA HB1 H 1 1.234 0.012 38 1 . . . . 43 A MB . 16482 1 407 . 1 1 43 43 ALA HB2 H 1 1.234 0.012 38 1 . . . . 43 A MB . 16482 1 408 . 1 1 43 43 ALA HB3 H 1 1.234 0.012 38 1 . . . . 43 A MB . 16482 1 409 . 1 1 43 43 ALA C C 13 176.592 0.060 1 1 . . . . 43 A C . 16482 1 410 . 1 1 43 43 ALA CA C 13 51.772 0.043 20 1 . . . . 43 A CA . 16482 1 411 . 1 1 43 43 ALA CB C 13 20.036 0.030 28 1 . . . . 43 A CB . 16482 1 412 . 1 1 43 43 ALA N N 15 118.776 0.054 30 1 . . . . 43 A N . 16482 1 413 . 1 1 44 44 GLY H H 1 7.948 0.009 41 1 . . . . 44 G H . 16482 1 414 . 1 1 44 44 GLY HA2 H 1 4.239 0.010 19 2 . . . . 44 G HA2 . 16482 1 415 . 1 1 44 44 GLY HA3 H 1 3.729 0.019 19 2 . . . . 44 G HA3 . 16482 1 416 . 1 1 44 44 GLY C C 13 174.505 0.060 1 1 . . . . 44 G C . 16482 1 417 . 1 1 44 44 GLY CA C 13 44.945 0.057 30 1 . . . . 44 G CA . 16482 1 418 . 1 1 44 44 GLY N N 15 104.253 0.056 28 1 . . . . 44 G N . 16482 1 419 . 1 1 45 45 CYS H H 1 7.378 0.010 43 1 . . . . 45 C H . 16482 1 420 . 1 1 45 45 CYS HA H 1 4.681 0.016 7 1 . . . . 45 C HA . 16482 1 421 . 1 1 45 45 CYS HB2 H 1 3.026 0.010 29 2 . . . . 45 C HB2 . 16482 1 422 . 1 1 45 45 CYS HB3 H 1 2.146 0.009 29 2 . . . . 45 C HB3 . 16482 1 423 . 1 1 45 45 CYS C C 13 174.507 0.060 1 1 . . . . 45 C C . 16482 1 424 . 1 1 45 45 CYS CA C 13 52.626 0.025 9 1 . . . . 45 C CA . 16482 1 425 . 1 1 45 45 CYS CB C 13 34.214 0.026 50 1 . . . . 45 C CB . 16482 1 426 . 1 1 45 45 CYS N N 15 117.649 0.063 33 1 . . . . 45 C N . 16482 1 427 . 1 1 46 46 LEU H H 1 8.264 0.007 29 1 . . . . 46 L H . 16482 1 428 . 1 1 46 46 LEU HA H 1 4.316 0.007 17 1 . . . . 46 L HA . 16482 1 429 . 1 1 46 46 LEU HB2 H 1 1.524 0.012 18 2 . . . . 46 L QB . 16482 1 430 . 1 1 46 46 LEU HB3 H 1 1.524 0.012 18 2 . . . . 46 L QB . 16482 1 431 . 1 1 46 46 LEU HD11 H 1 0.867 0.009 11 2 . . . . 46 L MD1 . 16482 1 432 . 1 1 46 46 LEU HD12 H 1 0.867 0.009 11 2 . . . . 46 L MD1 . 16482 1 433 . 1 1 46 46 LEU HD13 H 1 0.867 0.009 11 2 . . . . 46 L MD1 . 16482 1 434 . 1 1 46 46 LEU HD21 H 1 0.932 0.013 15 2 . . . . 46 L MD2 . 16482 1 435 . 1 1 46 46 LEU HD22 H 1 0.932 0.013 15 2 . . . . 46 L MD2 . 16482 1 436 . 1 1 46 46 LEU HD23 H 1 0.932 0.013 15 2 . . . . 46 L MD2 . 16482 1 437 . 1 1 46 46 LEU HG H 1 1.569 0.016 11 1 . . . . 46 L HG . 16482 1 438 . 1 1 46 46 LEU C C 13 176.857 0.060 1 1 . . . . 46 L C . 16482 1 439 . 1 1 46 46 LEU CA C 13 55.308 0.035 16 1 . . . . 46 L CA . 16482 1 440 . 1 1 46 46 LEU CB C 13 42.686 0.028 18 1 . . . . 46 L CB . 16482 1 441 . 1 1 46 46 LEU CD1 C 13 23.576 0.030 11 2 . . . . 46 L CD1 . 16482 1 442 . 1 1 46 46 LEU CD2 C 13 24.995 0.041 10 2 . . . . 46 L CD2 . 16482 1 443 . 1 1 46 46 LEU CG C 13 27.118 0.051 11 1 . . . . 46 L CG . 16482 1 444 . 1 1 46 46 LEU N N 15 122.480 0.057 22 1 . . . . 46 L N . 16482 1 445 . 1 1 47 47 TYR H H 1 7.984 0.010 27 1 . . . . 47 Y H . 16482 1 446 . 1 1 47 47 TYR HA H 1 4.638 0.003 7 1 . . . . 47 Y HA . 16482 1 447 . 1 1 47 47 TYR HB2 H 1 3.114 0.004 15 2 . . . . 47 Y HB2 . 16482 1 448 . 1 1 47 47 TYR HB3 H 1 2.954 0.007 18 2 . . . . 47 Y HB3 . 16482 1 449 . 1 1 47 47 TYR HD1 H 1 7.127 0.008 22 3 . . . . 47 Y QD . 16482 1 450 . 1 1 47 47 TYR HD2 H 1 7.127 0.008 22 3 . . . . 47 Y QD . 16482 1 451 . 1 1 47 47 TYR HE1 H 1 6.851 0.008 22 3 . . . . 47 Y QE . 16482 1 452 . 1 1 47 47 TYR HE2 H 1 6.851 0.008 22 3 . . . . 47 Y QE . 16482 1 453 . 1 1 47 47 TYR CA C 13 57.349 0.033 8 1 . . . . 47 Y CA . 16482 1 454 . 1 1 47 47 TYR CB C 13 38.930 0.029 29 1 . . . . 47 Y CB . 16482 1 455 . 1 1 47 47 TYR CD1 C 13 133.349 0.064 13 3 . . . . 47 Y CD1 . 16482 1 456 . 1 1 47 47 TYR CE1 C 13 118.196 0.033 14 3 . . . . 47 Y CE1 . 16482 1 457 . 1 1 47 47 TYR N N 15 119.022 0.048 23 1 . . . . 47 Y N . 16482 1 458 . 1 1 48 48 ASN H H 1 8.344 0.005 6 1 . . . . 48 N H . 16482 1 459 . 1 1 48 48 ASN HA H 1 4.842 0.006 7 1 . . . . 48 N HA . 16482 1 460 . 1 1 48 48 ASN HB2 H 1 2.859 0.005 7 2 . . . . 48 N HB2 . 16482 1 461 . 1 1 48 48 ASN HB3 H 1 2.737 0.003 7 2 . . . . 48 N HB3 . 16482 1 462 . 1 1 48 48 ASN HD21 H 1 7.599 0.003 9 2 . . . . 48 N HD21 . 16482 1 463 . 1 1 48 48 ASN HD22 H 1 6.893 0.003 9 2 . . . . 48 N HD22 . 16482 1 464 . 1 1 48 48 ASN C C 13 178.355 0.060 1 1 . . . . 48 N C . 16482 1 465 . 1 1 48 48 ASN CA C 13 53.087 0.035 10 1 . . . . 48 N CA . 16482 1 466 . 1 1 48 48 ASN CB C 13 39.291 0.023 21 1 . . . . 48 N CB . 16482 1 467 . 1 1 48 48 ASN N N 15 119.774 0.026 6 1 . . . . 48 N N . 16482 1 468 . 1 1 48 48 ASN ND2 N 15 111.834 0.274 14 1 . . . . 48 N ND2 . 16482 1 469 . 1 1 49 49 SER H H 1 8.200 0.018 8 1 . . . . 49 S H . 16482 1 470 . 1 1 49 49 SER HA H 1 4.553 0.001 6 1 . . . . 49 S HA . 16482 1 471 . 1 1 49 49 SER HB2 H 1 3.950 0.007 4 2 . . . . 49 S QB . 16482 1 472 . 1 1 49 49 SER HB3 H 1 3.950 0.007 4 2 . . . . 49 S QB . 16482 1 473 . 1 1 49 49 SER C C 13 173.999 0.060 1 1 . . . . 49 S C . 16482 1 474 . 1 1 49 49 SER CA C 13 58.526 0.034 11 1 . . . . 49 S CA . 16482 1 475 . 1 1 49 49 SER CB C 13 64.158 0.086 9 1 . . . . 49 S CB . 16482 1 476 . 1 1 49 49 SER N N 15 116.108 0.094 8 1 . . . . 49 S N . 16482 1 477 . 1 1 50 50 THR H H 1 7.844 0.009 17 1 . . . . 50 T H . 16482 1 478 . 1 1 50 50 THR HA H 1 4.223 0.003 9 1 . . . . 50 T HA . 16482 1 479 . 1 1 50 50 THR HB H 1 4.297 0.003 8 1 . . . . 50 T HB . 16482 1 480 . 1 1 50 50 THR HG21 H 1 1.218 0.002 4 1 . . . . 50 T MG . 16482 1 481 . 1 1 50 50 THR HG22 H 1 1.218 0.002 4 1 . . . . 50 T MG . 16482 1 482 . 1 1 50 50 THR HG23 H 1 1.218 0.002 4 1 . . . . 50 T MG . 16482 1 483 . 1 1 50 50 THR CA C 13 63.391 0.045 10 1 . . . . 50 T CA . 16482 1 484 . 1 1 50 50 THR CB C 13 70.831 0.018 8 1 . . . . 50 T CB . 16482 1 485 . 1 1 50 50 THR CG2 C 13 22.135 0.016 3 1 . . . . 50 T CG2 . 16482 1 486 . 1 1 50 50 THR N N 15 120.143 0.054 15 1 . . . . 50 T N . 16482 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 16482 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_2 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 0 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 1 '2D 1H-15N HSQC' . . . 16482 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 11 11 SER H H 1 . 1 1 11 11 SER N N 15 0.6404 0.0045 . . 1 11 S H 1 11 S N 16482 1 2 . 1 1 12 12 PHE H H 1 . 1 1 12 12 PHE N N 15 0.8773 0.0168 . . 1 12 F H 1 12 F N 16482 1 3 . 1 1 13 13 SER H H 1 . 1 1 13 13 SER N N 15 0.7731 0.0281 . . 1 13 S H 1 13 S N 16482 1 4 . 1 1 17 17 THR H H 1 . 1 1 17 17 THR N N 15 0.7339 0.0093 . . 1 17 T H 1 17 T N 16482 1 5 . 1 1 23 23 GLU H H 1 . 1 1 23 23 GLU N N 15 0.5419 0.0008 . . 1 23 E H 1 23 E N 16482 1 6 . 1 1 24 24 ARG H H 1 . 1 1 24 24 ARG N N 15 0.4587 0.0186 . . 1 24 R H 1 24 R N 16482 1 7 . 1 1 25 25 TRP H H 1 . 1 1 25 25 TRP N N 15 0.4691 0.0401 . . 1 25 W H 1 25 W N 16482 1 8 . 1 1 26 26 LEU H H 1 . 1 1 26 26 LEU N N 15 0.7657 0.0063 . . 1 26 L H 1 26 L N 16482 1 9 . 1 1 27 27 CYS H H 1 . 1 1 27 27 CYS N N 15 0.6876 0.0088 . . 1 27 C H 1 27 C N 16482 1 10 . 1 1 28 28 ASP H H 1 . 1 1 28 28 ASP N N 15 0.7342 0.0073 . . 1 28 D H 1 28 D N 16482 1 11 . 1 1 29 29 GLY H H 1 . 1 1 29 29 GLY N N 15 0.6541 0.0237 . . 1 29 G H 1 29 G N 16482 1 12 . 1 1 30 30 ASP H H 1 . 1 1 30 30 ASP N N 15 0.7361 0.0157 . . 1 30 D H 1 30 D N 16482 1 13 . 1 1 32 32 ASP H H 1 . 1 1 32 32 ASP N N 15 0.7560 0.0195 . . 1 32 D H 1 32 D N 16482 1 14 . 1 1 33 33 CYS H H 1 . 1 1 33 33 CYS N N 15 0.7598 0.0281 . . 1 33 C H 1 33 C N 16482 1 15 . 1 1 35 35 ASP H H 1 . 1 1 35 35 ASP N N 15 0.7499 0.0052 . . 1 35 D H 1 35 D N 16482 1 16 . 1 1 36 36 GLY H H 1 . 1 1 36 36 GLY N N 15 0.5958 0.0115 . . 1 36 G H 1 36 G N 16482 1 17 . 1 1 37 37 ALA H H 1 . 1 1 37 37 ALA N N 15 0.7755 0.0058 . . 1 37 A H 1 37 A N 16482 1 18 . 1 1 38 38 ASP H H 1 . 1 1 38 38 ASP N N 15 0.6720 0.0075 . . 1 38 D H 1 38 D N 16482 1 19 . 1 1 39 39 GLU H H 1 . 1 1 39 39 GLU N N 15 0.7299 0.0009 . . 1 39 E H 1 39 E N 16482 1 20 . 1 1 40 40 SER H H 1 . 1 1 40 40 SER N N 15 0.7190 0.0004 . . 1 40 S H 1 40 S N 16482 1 21 . 1 1 41 41 ILE H H 1 . 1 1 41 41 ILE N N 15 0.7240 0.0188 . . 1 41 I H 1 41 I N 16482 1 22 . 1 1 42 42 ALA H H 1 . 1 1 42 42 ALA N N 15 0.7301 0.0171 . . 1 42 A H 1 42 A N 16482 1 23 . 1 1 43 43 ALA H H 1 . 1 1 43 43 ALA N N 15 0.6888 0.0077 . . 1 43 A H 1 43 A N 16482 1 24 . 1 1 44 44 GLY H H 1 . 1 1 44 44 GLY N N 15 0.6933 0.0058 . . 1 44 G H 1 44 G N 16482 1 25 . 1 1 45 45 CYS H H 1 . 1 1 45 45 CYS N N 15 0.7346 0.0015 . . 1 45 C H 1 45 C N 16482 1 26 . 1 1 46 46 LEU H H 1 . 1 1 46 46 LEU N N 15 0.5259 0.0194 . . 1 46 L H 1 46 L N 16482 1 27 . 1 1 47 47 TYR H H 1 . 1 1 47 47 TYR N N 15 0.2872 0.0125 . . 1 47 Y H 1 47 Y N 16482 1 28 . 1 1 50 50 THR H H 1 . 1 1 50 50 THR N N 15 -0.9570 0.0025 . . 1 50 T H 1 50 T N 16482 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 16482 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_2 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units ms _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 1 '2D 1H-15N HSQC' . . . 16482 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 11 11 SER N N 15 575.4 7.86 . 1 11 S N 16482 1 2 . 1 1 12 12 PHE N N 15 599.1 83.3 . 1 12 F N 16482 1 3 . 1 1 13 13 SER N N 15 554.3 5.71 . 1 13 S N 16482 1 4 . 1 1 17 17 THR N N 15 586.6 20.5 . 1 17 T N 16482 1 5 . 1 1 23 23 GLU N N 15 558.1 5.82 . 1 23 E N 16482 1 6 . 1 1 24 24 ARG N N 15 551.2 15.5 . 1 24 R N 16482 1 7 . 1 1 25 25 TRP N N 15 622.3 25.2 . 1 25 W N 16482 1 8 . 1 1 26 26 LEU N N 15 508.9 7.6 . 1 26 L N 16482 1 9 . 1 1 27 27 CYS N N 15 538 7.85 . 1 27 C N 16482 1 10 . 1 1 28 28 ASP N N 15 553.7 6.37 . 1 28 D N 16482 1 11 . 1 1 29 29 GLY N N 15 537.3 12.7 . 1 29 G N 16482 1 12 . 1 1 30 30 ASP N N 15 570.1 8.24 . 1 30 D N 16482 1 13 . 1 1 32 32 ASP N N 15 593.4 4.25 . 1 32 D N 16482 1 14 . 1 1 33 33 CYS N N 15 652.5 11.1 . 1 33 C N 16482 1 15 . 1 1 35 35 ASP N N 15 563.1 11 . 1 35 D N 16482 1 16 . 1 1 36 36 GLY N N 15 576.3 5.43 . 1 36 G N 16482 1 17 . 1 1 37 37 ALA N N 15 535.1 10.4 . 1 37 A N 16482 1 18 . 1 1 38 38 ASP N N 15 556.7 10 . 1 38 D N 16482 1 19 . 1 1 39 39 GLU N N 15 539.1 3.32 . 1 39 E N 16482 1 20 . 1 1 40 40 SER N N 15 647.3 10.9 . 1 40 S N 16482 1 21 . 1 1 41 41 ILE N N 15 558.6 10.3 . 1 41 I N 16482 1 22 . 1 1 42 42 ALA N N 15 520.4 32.6 . 1 42 A N 16482 1 23 . 1 1 43 43 ALA N N 15 580.9 8.93 . 1 43 A N 16482 1 24 . 1 1 44 44 GLY N N 15 556.8 4.94 . 1 44 G N 16482 1 25 . 1 1 45 45 CYS N N 15 563.4 4.8 . 1 45 C N 16482 1 26 . 1 1 46 46 LEU N N 15 602.2 11.1 . 1 46 L N 16482 1 27 . 1 1 47 47 TYR N N 15 661.3 24.9 . 1 47 Y N 16482 1 28 . 1 1 50 50 THR N N 15 1116 20.8 . 1 50 T N 16482 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 16482 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_2 _Heteronucl_T2_list.Temp_calibration_method TSP _Heteronucl_T2_list.Temp_control_method 'temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type Nz _Heteronucl_T2_list.T2_val_units ms _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 1 '2D 1H-15N HSQC' . . . 16482 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 11 11 SER N N 15 4.69 67.42 . . . 1 11 S N 16482 1 2 . 1 1 12 12 PHE N N 15 26.2 115.9 . . . 1 12 F N 16482 1 3 . 1 1 13 13 SER N N 15 3.73 104.9 . . . 1 13 S N 16482 1 4 . 1 1 17 17 THR N N 15 2.25 68.01 . . . 1 17 T N 16482 1 5 . 1 1 23 23 GLU N N 15 2.65 66.94 . . . 1 23 E N 16482 1 6 . 1 1 24 24 ARG N N 15 1.93 49.55 . . . 1 24 R N 16482 1 7 . 1 1 25 25 TRP N N 15 6.79 72.35 . . . 1 25 W N 16482 1 8 . 1 1 26 26 LEU N N 15 1.73 84.72 . . . 1 26 L N 16482 1 9 . 1 1 27 27 CYS N N 15 1.68 86.64 . . . 1 27 C N 16482 1 10 . 1 1 28 28 ASP N N 15 1.21 97.61 . . . 1 28 D N 16482 1 11 . 1 1 29 29 GLY N N 15 4.33 104.8 . . . 1 29 G N 16482 1 12 . 1 1 30 30 ASP N N 15 1.3 73.64 . . . 1 30 D N 16482 1 13 . 1 1 32 32 ASP N N 15 2.97 97.33 . . . 1 32 D N 16482 1 14 . 1 1 33 33 CYS N N 15 2.31 83.43 . . . 1 33 C N 16482 1 15 . 1 1 35 35 ASP N N 15 6.04 105.8 . . . 1 35 D N 16482 1 16 . 1 1 36 36 GLY N N 15 6.93 96.77 . . . 1 36 G N 16482 1 17 . 1 1 37 37 ALA N N 15 1.83 98.58 . . . 1 37 A N 16482 1 18 . 1 1 38 38 ASP N N 15 2.45 88.64 . . . 1 38 D N 16482 1 19 . 1 1 39 39 GLU N N 15 2.31 103.3 . . . 1 39 E N 16482 1 20 . 1 1 40 40 SER N N 15 3.68 98.49 . . . 1 40 S N 16482 1 21 . 1 1 41 41 ILE N N 15 2.5 90.74 . . . 1 41 I N 16482 1 22 . 1 1 42 42 ALA N N 15 2.56 106 . . . 1 42 A N 16482 1 23 . 1 1 43 43 ALA N N 15 1.6 101 . . . 1 43 A N 16482 1 24 . 1 1 44 44 GLY N N 15 2.29 96.55 . . . 1 44 G N 16482 1 25 . 1 1 45 45 CYS N N 15 3.12 91.74 . . . 1 45 C N 16482 1 26 . 1 1 46 46 LEU N N 15 7.83 134.1 . . . 1 46 L N 16482 1 27 . 1 1 47 47 TYR N N 15 10.6 153.2 . . . 1 47 Y N 16482 1 28 . 1 1 50 50 THR N N 15 35.5 436.2 . . . 1 50 T N 16482 1 stop_ save_