data_31155 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31155 _Entry.Title ; Solution NMR structure of the human LETM1 F-EF-hand domain in the presence of calcium ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-04-03 _Entry.Accession_date 2024-04-03 _Entry.Last_release_date 2024-05-10 _Entry.Original_release_date 2024-05-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Q. Lin Q. T. . . 31155 2 P. Stathopulos P. B. . . 31155 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID EF-hand . 31155 F-EF-hand . 31155 LETM1 . 31155 'METAL BINDING PROTEIN' . 31155 mitochondrial . 31155 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31155 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 244 31155 '15N chemical shifts' 54 31155 '1H chemical shifts' 422 31155 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-10-15 . original BMRB . 31155 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9BA1 'BMRB Entry Tracking System' 31155 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31155 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39317198 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; An AI-informed NMR structure reveals an extraordinary LETM1 F-EF-hand domain that functions as a two-way regulator of mitochondrial calcium ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year 2024 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Qi-Tong Lin Q. T. . . 31155 1 2 Danielle Colussi D. M. . . 31155 1 3 Taylor Lake T. . . . 31155 1 4 Peter Stathopulos P. B. . . 31155 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31155 _Assembly.ID 1 _Assembly.Name 'Mitochondrial proton/calcium exchanger protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 unit_1 1 $entity_1 A A yes . . . . . . 31155 1 2 unit_2 2 $entity_CA B A no . . . . . . 31155 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_asym_ID_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_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 ASP 40 40 OD1 . 2 . 2 CA 1 1 CA . . . 676 ASP OD1 . . . . CA CA 31155 1 2 coordination single . 1 . 1 GLU 41 41 OE2 . 2 . 2 CA 1 1 CA . . . 677 GLU OE2 . . . . CA CA 31155 1 3 coordination single . 1 . 1 ASN 42 42 OD1 . 2 . 2 CA 1 1 CA . . . 678 ASN OD1 . . . . CA CA 31155 1 4 coordination single . 1 . 1 ASP 44 44 OD1 . 2 . 2 CA 1 1 CA . . . 680 ASP OD1 . . . . CA CA 31155 1 5 coordination single . 1 . 1 ASP 44 44 OD2 . 2 . 2 CA 1 1 CA . . . 680 ASP OD2 . . . . CA CA 31155 1 6 coordination single . 1 . 1 LYS 46 46 O . 2 . 2 CA 1 1 CA . . . 682 LYS O . . . . CA CA 31155 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31155 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GSHMASTGENVISVAELINA MKQVKHIPESKLTSLAAALD ENKDGKVNIDDLVKVIELVD KED ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 63 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6781.691 _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 'Electroneutral mitochondrial K(+)/H(+)exchanger' common 31155 1 KHE common 31155 1 'Leucine zipper-EF-hand-containing transmembrane protein 1' common 31155 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 -5 GLY . 31155 1 2 -4 SER . 31155 1 3 -3 HIS . 31155 1 4 -2 MET . 31155 1 5 -1 ALA . 31155 1 6 0 SER . 31155 1 7 643 THR . 31155 1 8 644 GLY . 31155 1 9 645 GLU . 31155 1 10 646 ASN . 31155 1 11 647 VAL . 31155 1 12 648 ILE . 31155 1 13 649 SER . 31155 1 14 650 VAL . 31155 1 15 651 ALA . 31155 1 16 652 GLU . 31155 1 17 653 LEU . 31155 1 18 654 ILE . 31155 1 19 655 ASN . 31155 1 20 656 ALA . 31155 1 21 657 MET . 31155 1 22 658 LYS . 31155 1 23 659 GLN . 31155 1 24 660 VAL . 31155 1 25 661 LYS . 31155 1 26 662 HIS . 31155 1 27 663 ILE . 31155 1 28 664 PRO . 31155 1 29 665 GLU . 31155 1 30 666 SER . 31155 1 31 667 LYS . 31155 1 32 668 LEU . 31155 1 33 669 THR . 31155 1 34 670 SER . 31155 1 35 671 LEU . 31155 1 36 672 ALA . 31155 1 37 673 ALA . 31155 1 38 674 ALA . 31155 1 39 675 LEU . 31155 1 40 676 ASP . 31155 1 41 677 GLU . 31155 1 42 678 ASN . 31155 1 43 679 LYS . 31155 1 44 680 ASP . 31155 1 45 681 GLY . 31155 1 46 682 LYS . 31155 1 47 683 VAL . 31155 1 48 684 ASN . 31155 1 49 685 ILE . 31155 1 50 686 ASP . 31155 1 51 687 ASP . 31155 1 52 688 LEU . 31155 1 53 689 VAL . 31155 1 54 690 LYS . 31155 1 55 691 VAL . 31155 1 56 692 ILE . 31155 1 57 693 GLU . 31155 1 58 694 LEU . 31155 1 59 695 VAL . 31155 1 60 696 ASP . 31155 1 61 697 LYS . 31155 1 62 698 GLU . 31155 1 63 699 ASP . 31155 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 31155 1 . SER 2 2 31155 1 . HIS 3 3 31155 1 . MET 4 4 31155 1 . ALA 5 5 31155 1 . SER 6 6 31155 1 . THR 7 7 31155 1 . GLY 8 8 31155 1 . GLU 9 9 31155 1 . ASN 10 10 31155 1 . VAL 11 11 31155 1 . ILE 12 12 31155 1 . SER 13 13 31155 1 . VAL 14 14 31155 1 . ALA 15 15 31155 1 . GLU 16 16 31155 1 . LEU 17 17 31155 1 . ILE 18 18 31155 1 . ASN 19 19 31155 1 . ALA 20 20 31155 1 . MET 21 21 31155 1 . LYS 22 22 31155 1 . GLN 23 23 31155 1 . VAL 24 24 31155 1 . LYS 25 25 31155 1 . HIS 26 26 31155 1 . ILE 27 27 31155 1 . PRO 28 28 31155 1 . GLU 29 29 31155 1 . SER 30 30 31155 1 . LYS 31 31 31155 1 . LEU 32 32 31155 1 . THR 33 33 31155 1 . SER 34 34 31155 1 . LEU 35 35 31155 1 . ALA 36 36 31155 1 . ALA 37 37 31155 1 . ALA 38 38 31155 1 . LEU 39 39 31155 1 . ASP 40 40 31155 1 . GLU 41 41 31155 1 . ASN 42 42 31155 1 . LYS 43 43 31155 1 . ASP 44 44 31155 1 . GLY 45 45 31155 1 . LYS 46 46 31155 1 . VAL 47 47 31155 1 . ASN 48 48 31155 1 . ILE 49 49 31155 1 . ASP 50 50 31155 1 . ASP 51 51 31155 1 . LEU 52 52 31155 1 . VAL 53 53 31155 1 . LYS 54 54 31155 1 . VAL 55 55 31155 1 . ILE 56 56 31155 1 . GLU 57 57 31155 1 . LEU 58 58 31155 1 . VAL 59 59 31155 1 . ASP 60 60 31155 1 . LYS 61 61 31155 1 . GLU 62 62 31155 1 . ASP 63 63 31155 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 31155 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name entity_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 . _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 2 _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 31155 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 31155 2 CA 'Three letter code' 31155 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 31155 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 31155 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _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 . . . . . . . . . . . LETM1 . 31155 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 31155 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 31155 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 31155 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 31155 CA InChI=1S/Ca/q+2 InChI InChI 1.03 31155 CA [Ca++] SMILES CACTVS 3.341 31155 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 31155 CA [Ca+2] SMILES ACDLabs 10.04 31155 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 31155 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31155 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 31155 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31155 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 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 31155 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31155 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM [U-99% 15N] Human leucine zipper EF-hand containing transmembrane protein-1 (LETM1) residues 643-699, 20 mM TRIS, 50 mM sodium chloride, 10 mM CHAPS, 30 mM calcium chloride, 90% H2O/10% D2O ; _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 'Mitochondrial proton/calcium exchanger protein' '[U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 31155 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 31155 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 31155 1 4 CHAPS 'natural abundance' . . . . . . 10 . . mM . . . . 31155 1 5 'calcium chloride' 'natural abundance' . . . . . . 30 . . mM . . . . 31155 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31155 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM [U-99% 13C; U-99% 15N] Human leucine zipper EF-hand containing transmembrane protein-1 (LETM1) residues 643-699, 20 mM TRIS, 50 mM sodium chloride, 10 mM CHAPS, 30 mM calcium chloride, 90% H2O/10% D2O ; _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 'Mitochondrial proton/calcium exchanger protein' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 31155 2 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 31155 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 31155 2 4 CHAPS 'natural abundance' . . . . . . 10 . . mM . . . . 31155 2 5 'calcium chloride' 'natural abundance' . . . . . . 30 . . mM . . . . 31155 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 31155 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM [U-99% 13C; U-99% 15N] Human leucine zipper EF-hand containing transmembrane protein-1 (LETM1) residues 643-699, 20 mM TRIS, 50 mM sodium chloride, 10 mM CHAPS, 30 mM calcium chloride, 100% D2O ; _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 'Mitochondrial proton/calcium exchanger protein' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 31155 3 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 31155 3 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 31155 3 4 CHAPS 'natural abundance' . . . . . . 10 . . mM . . . . 31155 3 5 'calcium chloride' 'natural abundance' . . . . . . 30 . . mM . . . . 31155 3 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 31155 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 140 . mM 31155 1 pH 7.8 . pH 31155 1 pressure 1 . atm 31155 1 temperature 308.15 . K 31155 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 31155 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _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' 140 . mM 31155 2 pH 8.2 . pD 31155 2 pressure 1 . atm 31155 2 temperature 308.15 . K 31155 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31155 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.9.1b12 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 31155 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31155 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31155 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 31155 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31155 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31155 _Software.ID 3 _Software.Type . _Software.Name CNS _Software.Version 1.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 31155 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31155 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31155 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version 10.9 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 31155 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31155 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 31155 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 31155 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Varian INOVA . 600 . . . 31155 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 31155 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31155 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31155 1 3 '3D HNCACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31155 1 4 '3D HNCO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31155 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31155 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31155 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31155 1 8 '3D H(CCO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31155 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31155 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 31155 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 31155 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31155 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31155 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 31155 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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' . . . 31155 1 2 '3D CBCA(CO)NH' . . . 31155 1 3 '3D HNCACB' . . . 31155 1 4 '3D HNCO' . . . 31155 1 5 '2D 1H-13C HSQC' . . . 31155 1 6 '3D HCCH-TOCSY' . . . 31155 1 7 '3D 1H-13C NOESY' . . . 31155 1 8 '3D H(CCO)NH' . . . 31155 1 9 '3D 1H-15N NOESY' . . . 31155 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 3.644 0 . 2 . . . . A -5 GLY HA2 . 31155 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.644 0 . 2 . . . . A -5 GLY HA3 . 31155 1 3 . 1 . 1 1 1 GLY CA C 13 44.369 0 . 1 . . . . A -5 GLY CA . 31155 1 4 . 1 . 1 2 2 SER HA H 1 4.424 0 . 1 . . . . A -4 SER HA . 31155 1 5 . 1 . 1 2 2 SER HB2 H 1 3.618 0 . 2 . . . . A -4 SER HB2 . 31155 1 6 . 1 . 1 2 2 SER HB3 H 1 3.618 0 . 2 . . . . A -4 SER HB3 . 31155 1 7 . 1 . 1 2 2 SER CA C 13 58.101 0 . 1 . . . . A -4 SER CA . 31155 1 8 . 1 . 1 2 2 SER CB C 13 62.982 0 . 1 . . . . A -4 SER CB . 31155 1 9 . 1 . 1 3 3 HIS HA H 1 4.564 0 . 1 . . . . A -3 HIS HA . 31155 1 10 . 1 . 1 3 3 HIS HB2 H 1 3.046 0 . 2 . . . . A -3 HIS HB2 . 31155 1 11 . 1 . 1 3 3 HIS HB3 H 1 3.03 0 . 2 . . . . A -3 HIS HB3 . 31155 1 12 . 1 . 1 3 3 HIS CA C 13 56.669 0 . 1 . . . . A -3 HIS CA . 31155 1 13 . 1 . 1 3 3 HIS CB C 13 30.896 0 . 1 . . . . A -3 HIS CB . 31155 1 14 . 1 . 1 4 4 MET HA H 1 4.368 0 . 1 . . . . A -2 MET HA . 31155 1 15 . 1 . 1 4 4 MET HB2 H 1 2.461 0 . 2 . . . . A -2 MET HB2 . 31155 1 16 . 1 . 1 4 4 MET HB3 H 1 2.298 0 . 2 . . . . A -2 MET HB3 . 31155 1 17 . 1 . 1 4 4 MET HG2 H 1 2.415 0 . 2 . . . . A -2 MET HG2 . 31155 1 18 . 1 . 1 4 4 MET HG3 H 1 2.357 0 . 2 . . . . A -2 MET HG3 . 31155 1 19 . 1 . 1 4 4 MET HE1 H 1 2.022 0 . 1 . . . . A -2 MET HE1 . 31155 1 20 . 1 . 1 4 4 MET HE2 H 1 2.022 0 . 1 . . . . A -2 MET HE2 . 31155 1 21 . 1 . 1 4 4 MET HE3 H 1 2.022 0 . 1 . . . . A -2 MET HE3 . 31155 1 22 . 1 . 1 4 4 MET CA C 13 55.237 0 . 1 . . . . A -2 MET CA . 31155 1 23 . 1 . 1 4 4 MET CB C 13 32.362 0.016 . 1 . . . . A -2 MET CB . 31155 1 24 . 1 . 1 4 4 MET CG C 13 31.77 0 . 1 . . . . A -2 MET CG . 31155 1 25 . 1 . 1 4 4 MET CE C 13 16.793 0 . 1 . . . . A -2 MET CE . 31155 1 26 . 1 . 1 5 5 ALA HA H 1 4.303 0 . 1 . . . . A -1 ALA HA . 31155 1 27 . 1 . 1 5 5 ALA HB1 H 1 1.365 0 . 1 . . . . A -1 ALA HB1 . 31155 1 28 . 1 . 1 5 5 ALA HB2 H 1 1.365 0 . 1 . . . . A -1 ALA HB2 . 31155 1 29 . 1 . 1 5 5 ALA HB3 H 1 1.365 0 . 1 . . . . A -1 ALA HB3 . 31155 1 30 . 1 . 1 5 5 ALA CA C 13 52.373 0 . 1 . . . . A -1 ALA CA . 31155 1 31 . 1 . 1 5 5 ALA CB C 13 19.221 0 . 1 . . . . A -1 ALA CB . 31155 1 32 . 1 . 1 6 6 SER HA H 1 4.472 0 . 1 . . . . A 0 SER HA . 31155 1 33 . 1 . 1 6 6 SER HB2 H 1 3.783 0 . 2 . . . . A 0 SER HB2 . 31155 1 34 . 1 . 1 6 6 SER HB3 H 1 3.774 0 . 2 . . . . A 0 SER HB3 . 31155 1 35 . 1 . 1 6 6 SER CA C 13 58.055 0 . 1 . . . . A 0 SER CA . 31155 1 36 . 1 . 1 6 6 SER CB C 13 63.738 0.001 . 1 . . . . A 0 SER CB . 31155 1 37 . 1 . 1 7 7 THR H H 1 8.244 0 . 1 . . . . A 643 THR H . 31155 1 38 . 1 . 1 7 7 THR HA H 1 4.342 0 . 1 . . . . A 643 THR HA . 31155 1 39 . 1 . 1 7 7 THR HB H 1 4.255 0 . 1 . . . . A 643 THR HB . 31155 1 40 . 1 . 1 7 7 THR HG21 H 1 1.167 0 . 1 . . . . A 643 THR HG21 . 31155 1 41 . 1 . 1 7 7 THR HG22 H 1 1.167 0 . 1 . . . . A 643 THR HG22 . 31155 1 42 . 1 . 1 7 7 THR HG23 H 1 1.167 0 . 1 . . . . A 643 THR HG23 . 31155 1 43 . 1 . 1 7 7 THR CA C 13 61.751 0 . 1 . . . . A 643 THR CA . 31155 1 44 . 1 . 1 7 7 THR CB C 13 69.604 0 . 1 . . . . A 643 THR CB . 31155 1 45 . 1 . 1 7 7 THR CG2 C 13 21.528 0 . 1 . . . . A 643 THR CG2 . 31155 1 46 . 1 . 1 7 7 THR N N 15 117.47 0 . 1 . . . . A 643 THR N . 31155 1 47 . 1 . 1 8 8 GLY HA2 H 1 3.933 0 . 2 . . . . A 644 GLY HA2 . 31155 1 48 . 1 . 1 8 8 GLY HA3 H 1 3.951 0 . 2 . . . . A 644 GLY HA3 . 31155 1 49 . 1 . 1 8 8 GLY C C 13 174.03 0 . 1 . . . . A 644 GLY C . 31155 1 50 . 1 . 1 8 8 GLY CA C 13 45.235 0 . 1 . . . . A 644 GLY CA . 31155 1 51 . 1 . 1 9 9 GLU H H 1 8.24 0 . 1 . . . . A 645 GLU H . 31155 1 52 . 1 . 1 9 9 GLU HA H 1 4.242 0 . 1 . . . . A 645 GLU HA . 31155 1 53 . 1 . 1 9 9 GLU HB2 H 1 2.043 0 . 2 . . . . A 645 GLU HB2 . 31155 1 54 . 1 . 1 9 9 GLU HB3 H 1 1.906 0 . 2 . . . . A 645 GLU HB3 . 31155 1 55 . 1 . 1 9 9 GLU HG2 H 1 2.23 0 . 2 . . . . A 645 GLU HG2 . 31155 1 56 . 1 . 1 9 9 GLU HG3 H 1 2.202 0 . 2 . . . . A 645 GLU HG3 . 31155 1 57 . 1 . 1 9 9 GLU CA C 13 56.425 0 . 1 . . . . A 645 GLU CA . 31155 1 58 . 1 . 1 9 9 GLU CB C 13 30.279 0 . 1 . . . . A 645 GLU CB . 31155 1 59 . 1 . 1 9 9 GLU CG C 13 36.379 0 . 1 . . . . A 645 GLU CG . 31155 1 60 . 1 . 1 9 9 GLU N N 15 119.916 0 . 1 . . . . A 645 GLU N . 31155 1 61 . 1 . 1 10 10 ASN H H 1 8.248 0 . 1 . . . . A 646 ASN H . 31155 1 62 . 1 . 1 10 10 ASN HA H 1 4.798 0 . 1 . . . . A 646 ASN HA . 31155 1 63 . 1 . 1 10 10 ASN HB2 H 1 2.819 0 . 2 . . . . A 646 ASN HB2 . 31155 1 64 . 1 . 1 10 10 ASN HB3 H 1 2.74 0 . 2 . . . . A 646 ASN HB3 . 31155 1 65 . 1 . 1 10 10 ASN C C 13 174.03 0 . 1 . . . . A 646 ASN C . 31155 1 66 . 1 . 1 10 10 ASN CA C 13 52.837 0 . 1 . . . . A 646 ASN CA . 31155 1 67 . 1 . 1 10 10 ASN CB C 13 38.557 0.002 . 1 . . . . A 646 ASN CB . 31155 1 68 . 1 . 1 10 10 ASN N N 15 116.224 0 . 1 . . . . A 646 ASN N . 31155 1 69 . 1 . 1 11 11 VAL H H 1 7.722 0 . 1 . . . . A 647 VAL H . 31155 1 70 . 1 . 1 11 11 VAL HA H 1 4.98 0 . 1 . . . . A 647 VAL HA . 31155 1 71 . 1 . 1 11 11 VAL HB H 1 1.844 0 . 1 . . . . A 647 VAL HB . 31155 1 72 . 1 . 1 11 11 VAL HG11 H 1 0.801 0 . 2 . . . . A 647 VAL HG11 . 31155 1 73 . 1 . 1 11 11 VAL HG12 H 1 0.801 0 . 2 . . . . A 647 VAL HG12 . 31155 1 74 . 1 . 1 11 11 VAL HG13 H 1 0.801 0 . 2 . . . . A 647 VAL HG13 . 31155 1 75 . 1 . 1 11 11 VAL HG21 H 1 0.79 0 . 2 . . . . A 647 VAL HG21 . 31155 1 76 . 1 . 1 11 11 VAL HG22 H 1 0.79 0 . 2 . . . . A 647 VAL HG22 . 31155 1 77 . 1 . 1 11 11 VAL HG23 H 1 0.79 0 . 2 . . . . A 647 VAL HG23 . 31155 1 78 . 1 . 1 11 11 VAL C C 13 174.941 0 . 1 . . . . A 647 VAL C . 31155 1 79 . 1 . 1 11 11 VAL CA C 13 60.365 0 . 1 . . . . A 647 VAL CA . 31155 1 80 . 1 . 1 11 11 VAL CB C 13 34.461 0 . 1 . . . . A 647 VAL CB . 31155 1 81 . 1 . 1 11 11 VAL CG1 C 13 21.466 0 . 2 . . . . A 647 VAL CG1 . 31155 1 82 . 1 . 1 11 11 VAL CG2 C 13 19.732 0 . 2 . . . . A 647 VAL CG2 . 31155 1 83 . 1 . 1 11 11 VAL N N 15 117.631 0 . 1 . . . . A 647 VAL N . 31155 1 84 . 1 . 1 12 12 ILE H H 1 9.073 0 . 1 . . . . A 648 ILE H . 31155 1 85 . 1 . 1 12 12 ILE HA H 1 4.632 0 . 1 . . . . A 648 ILE HA . 31155 1 86 . 1 . 1 12 12 ILE HB H 1 1.752 0 . 1 . . . . A 648 ILE HB . 31155 1 87 . 1 . 1 12 12 ILE HG12 H 1 1.163 0 . 2 . . . . A 648 ILE HG12 . 31155 1 88 . 1 . 1 12 12 ILE HG13 H 1 1.163 0 . 2 . . . . A 648 ILE HG13 . 31155 1 89 . 1 . 1 12 12 ILE HG21 H 1 0.722 0 . 1 . . . . A 648 ILE HG21 . 31155 1 90 . 1 . 1 12 12 ILE HG22 H 1 0.722 0 . 1 . . . . A 648 ILE HG22 . 31155 1 91 . 1 . 1 12 12 ILE HG23 H 1 0.722 0 . 1 . . . . A 648 ILE HG23 . 31155 1 92 . 1 . 1 12 12 ILE HD11 H 1 0.731 0 . 1 . . . . A 648 ILE HD11 . 31155 1 93 . 1 . 1 12 12 ILE HD12 H 1 0.731 0 . 1 . . . . A 648 ILE HD12 . 31155 1 94 . 1 . 1 12 12 ILE HD13 H 1 0.731 0 . 1 . . . . A 648 ILE HD13 . 31155 1 95 . 1 . 1 12 12 ILE C C 13 173.527 0 . 1 . . . . A 648 ILE C . 31155 1 96 . 1 . 1 12 12 ILE CA C 13 58.831 0 . 1 . . . . A 648 ILE CA . 31155 1 97 . 1 . 1 12 12 ILE CB C 13 42.922 0 . 1 . . . . A 648 ILE CB . 31155 1 98 . 1 . 1 12 12 ILE CG1 C 13 28.719 0 . 1 . . . . A 648 ILE CG1 . 31155 1 99 . 1 . 1 12 12 ILE CG2 C 13 16.801 0 . 1 . . . . A 648 ILE CG2 . 31155 1 100 . 1 . 1 12 12 ILE CD1 C 13 14.157 0 . 1 . . . . A 648 ILE CD1 . 31155 1 101 . 1 . 1 12 12 ILE N N 15 122.447 0 . 1 . . . . A 648 ILE N . 31155 1 102 . 1 . 1 13 13 SER H H 1 8.537 0 . 1 . . . . A 649 SER H . 31155 1 103 . 1 . 1 13 13 SER HA H 1 4.976 0 . 1 . . . . A 649 SER HA . 31155 1 104 . 1 . 1 13 13 SER HB2 H 1 4.203 0 . 2 . . . . A 649 SER HB2 . 31155 1 105 . 1 . 1 13 13 SER HB3 H 1 3.901 0 . 2 . . . . A 649 SER HB3 . 31155 1 106 . 1 . 1 13 13 SER C C 13 175.569 0 . 1 . . . . A 649 SER C . 31155 1 107 . 1 . 1 13 13 SER CA C 13 57.223 0 . 1 . . . . A 649 SER CA . 31155 1 108 . 1 . 1 13 13 SER CB C 13 63.978 0 . 1 . . . . A 649 SER CB . 31155 1 109 . 1 . 1 13 13 SER N N 15 120.455 0 . 1 . . . . A 649 SER N . 31155 1 110 . 1 . 1 14 14 VAL H H 1 8.78 0 . 1 . . . . A 650 VAL H . 31155 1 111 . 1 . 1 14 14 VAL HA H 1 3.391 0 . 1 . . . . A 650 VAL HA . 31155 1 112 . 1 . 1 14 14 VAL HB H 1 2.133 0 . 1 . . . . A 650 VAL HB . 31155 1 113 . 1 . 1 14 14 VAL HG11 H 1 1.008 0 . 2 . . . . A 650 VAL HG11 . 31155 1 114 . 1 . 1 14 14 VAL HG12 H 1 1.008 0 . 2 . . . . A 650 VAL HG12 . 31155 1 115 . 1 . 1 14 14 VAL HG13 H 1 1.008 0 . 2 . . . . A 650 VAL HG13 . 31155 1 116 . 1 . 1 14 14 VAL HG21 H 1 0.938 0 . 2 . . . . A 650 VAL HG21 . 31155 1 117 . 1 . 1 14 14 VAL HG22 H 1 0.938 0 . 2 . . . . A 650 VAL HG22 . 31155 1 118 . 1 . 1 14 14 VAL HG23 H 1 0.938 0 . 2 . . . . A 650 VAL HG23 . 31155 1 119 . 1 . 1 14 14 VAL C C 13 177.078 0 . 1 . . . . A 650 VAL C . 31155 1 120 . 1 . 1 14 14 VAL CA C 13 66.825 0 . 1 . . . . A 650 VAL CA . 31155 1 121 . 1 . 1 14 14 VAL CB C 13 31.618 0 . 1 . . . . A 650 VAL CB . 31155 1 122 . 1 . 1 14 14 VAL CG1 C 13 23.115 0 . 2 . . . . A 650 VAL CG1 . 31155 1 123 . 1 . 1 14 14 VAL CG2 C 13 21.092 0 . 2 . . . . A 650 VAL CG2 . 31155 1 124 . 1 . 1 14 14 VAL N N 15 125.226 0 . 1 . . . . A 650 VAL N . 31155 1 125 . 1 . 1 15 15 ALA H H 1 8.33 0 . 1 . . . . A 651 ALA H . 31155 1 126 . 1 . 1 15 15 ALA HA H 1 3.969 0 . 1 . . . . A 651 ALA HA . 31155 1 127 . 1 . 1 15 15 ALA HB1 H 1 1.345 0 . 1 . . . . A 651 ALA HB1 . 31155 1 128 . 1 . 1 15 15 ALA HB2 H 1 1.345 0 . 1 . . . . A 651 ALA HB2 . 31155 1 129 . 1 . 1 15 15 ALA HB3 H 1 1.345 0 . 1 . . . . A 651 ALA HB3 . 31155 1 130 . 1 . 1 15 15 ALA C C 13 180.377 0 . 1 . . . . A 651 ALA C . 31155 1 131 . 1 . 1 15 15 ALA CA C 13 55.283 0 . 1 . . . . A 651 ALA CA . 31155 1 132 . 1 . 1 15 15 ALA CB C 13 18.246 0 . 1 . . . . A 651 ALA CB . 31155 1 133 . 1 . 1 15 15 ALA N N 15 120.363 0 . 1 . . . . A 651 ALA N . 31155 1 134 . 1 . 1 16 16 GLU H H 1 7.756 0 . 1 . . . . A 652 GLU H . 31155 1 135 . 1 . 1 16 16 GLU HA H 1 4.019 0 . 1 . . . . A 652 GLU HA . 31155 1 136 . 1 . 1 16 16 GLU HB2 H 1 2.12 0 . 2 . . . . A 652 GLU HB2 . 31155 1 137 . 1 . 1 16 16 GLU HB3 H 1 2.094 0 . 2 . . . . A 652 GLU HB3 . 31155 1 138 . 1 . 1 16 16 GLU HG2 H 1 2.402 0 . 2 . . . . A 652 GLU HG2 . 31155 1 139 . 1 . 1 16 16 GLU HG3 H 1 2.127 0 . 2 . . . . A 652 GLU HG3 . 31155 1 140 . 1 . 1 16 16 GLU C C 13 178.241 0 . 1 . . . . A 652 GLU C . 31155 1 141 . 1 . 1 16 16 GLU CA C 13 58.647 0 . 1 . . . . A 652 GLU CA . 31155 1 142 . 1 . 1 16 16 GLU CB C 13 29.626 0.005 . 1 . . . . A 652 GLU CB . 31155 1 143 . 1 . 1 16 16 GLU CG C 13 36.625 0.002 . 1 . . . . A 652 GLU CG . 31155 1 144 . 1 . 1 16 16 GLU N N 15 117.353 0 . 1 . . . . A 652 GLU N . 31155 1 145 . 1 . 1 17 17 LEU H H 1 7.752 0 . 1 . . . . A 653 LEU H . 31155 1 146 . 1 . 1 17 17 LEU HA H 1 4.17 0 . 1 . . . . A 653 LEU HA . 31155 1 147 . 1 . 1 17 17 LEU HB2 H 1 1.967 0 . 2 . . . . A 653 LEU HB2 . 31155 1 148 . 1 . 1 17 17 LEU HB3 H 1 1.461 0 . 2 . . . . A 653 LEU HB3 . 31155 1 149 . 1 . 1 17 17 LEU HG H 1 1.893 0 . 1 . . . . A 653 LEU HG . 31155 1 150 . 1 . 1 17 17 LEU HD11 H 1 0.747 0 . 2 . . . . A 653 LEU HD11 . 31155 1 151 . 1 . 1 17 17 LEU HD12 H 1 0.747 0 . 2 . . . . A 653 LEU HD12 . 31155 1 152 . 1 . 1 17 17 LEU HD13 H 1 0.747 0 . 2 . . . . A 653 LEU HD13 . 31155 1 153 . 1 . 1 17 17 LEU HD21 H 1 0.803 0 . 2 . . . . A 653 LEU HD21 . 31155 1 154 . 1 . 1 17 17 LEU HD22 H 1 0.803 0 . 2 . . . . A 653 LEU HD22 . 31155 1 155 . 1 . 1 17 17 LEU HD23 H 1 0.803 0 . 2 . . . . A 653 LEU HD23 . 31155 1 156 . 1 . 1 17 17 LEU CA C 13 56.579 0 . 1 . . . . A 653 LEU CA . 31155 1 157 . 1 . 1 17 17 LEU CB C 13 42.827 0 . 1 . . . . A 653 LEU CB . 31155 1 158 . 1 . 1 17 17 LEU CG C 13 26.611 0 . 1 . . . . A 653 LEU CG . 31155 1 159 . 1 . 1 17 17 LEU CD1 C 13 26.707 0 . 2 . . . . A 653 LEU CD1 . 31155 1 160 . 1 . 1 17 17 LEU CD2 C 13 25.933 0 . 2 . . . . A 653 LEU CD2 . 31155 1 161 . 1 . 1 17 17 LEU N N 15 117.908 0 . 1 . . . . A 653 LEU N . 31155 1 162 . 1 . 1 18 18 ILE HA H 1 3.461 0 . 1 . . . . A 654 ILE HA . 31155 1 163 . 1 . 1 18 18 ILE HB H 1 1.851 0 . 1 . . . . A 654 ILE HB . 31155 1 164 . 1 . 1 18 18 ILE HG12 H 1 1.103 0 . 2 . . . . A 654 ILE HG12 . 31155 1 165 . 1 . 1 18 18 ILE HG13 H 1 1.103 0 . 2 . . . . A 654 ILE HG13 . 31155 1 166 . 1 . 1 18 18 ILE HG21 H 1 0.81 0 . 1 . . . . A 654 ILE HG21 . 31155 1 167 . 1 . 1 18 18 ILE HG22 H 1 0.81 0 . 1 . . . . A 654 ILE HG22 . 31155 1 168 . 1 . 1 18 18 ILE HG23 H 1 0.81 0 . 1 . . . . A 654 ILE HG23 . 31155 1 169 . 1 . 1 18 18 ILE HD11 H 1 0.718 0 . 1 . . . . A 654 ILE HD11 . 31155 1 170 . 1 . 1 18 18 ILE HD12 H 1 0.718 0 . 1 . . . . A 654 ILE HD12 . 31155 1 171 . 1 . 1 18 18 ILE HD13 H 1 0.718 0 . 1 . . . . A 654 ILE HD13 . 31155 1 172 . 1 . 1 18 18 ILE C C 13 177.832 0 . 1 . . . . A 654 ILE C . 31155 1 173 . 1 . 1 18 18 ILE CA C 13 65.125 0 . 1 . . . . A 654 ILE CA . 31155 1 174 . 1 . 1 18 18 ILE CB C 13 37.246 0 . 1 . . . . A 654 ILE CB . 31155 1 175 . 1 . 1 18 18 ILE CG1 C 13 29.142 0 . 1 . . . . A 654 ILE CG1 . 31155 1 176 . 1 . 1 18 18 ILE CG2 C 13 17.382 0 . 1 . . . . A 654 ILE CG2 . 31155 1 177 . 1 . 1 18 18 ILE CD1 C 13 13.208 0 . 1 . . . . A 654 ILE CD1 . 31155 1 178 . 1 . 1 19 19 ASN H H 1 7.916 0 . 1 . . . . A 655 ASN H . 31155 1 179 . 1 . 1 19 19 ASN HA H 1 4.323 0 . 1 . . . . A 655 ASN HA . 31155 1 180 . 1 . 1 19 19 ASN HB2 H 1 2.77 0 . 2 . . . . A 655 ASN HB2 . 31155 1 181 . 1 . 1 19 19 ASN HB3 H 1 2.754 0 . 2 . . . . A 655 ASN HB3 . 31155 1 182 . 1 . 1 19 19 ASN C C 13 177.518 0 . 1 . . . . A 655 ASN C . 31155 1 183 . 1 . 1 19 19 ASN CA C 13 56.002 0 . 1 . . . . A 655 ASN CA . 31155 1 184 . 1 . 1 19 19 ASN CB C 13 38.316 0.004 . 1 . . . . A 655 ASN CB . 31155 1 185 . 1 . 1 19 19 ASN N N 15 116.705 0 . 1 . . . . A 655 ASN N . 31155 1 186 . 1 . 1 20 20 ALA H H 1 8.122 0 . 1 . . . . A 656 ALA H . 31155 1 187 . 1 . 1 20 20 ALA HA H 1 4.162 0 . 1 . . . . A 656 ALA HA . 31155 1 188 . 1 . 1 20 20 ALA HB1 H 1 1.46 0 . 1 . . . . A 656 ALA HB1 . 31155 1 189 . 1 . 1 20 20 ALA HB2 H 1 1.46 0 . 1 . . . . A 656 ALA HB2 . 31155 1 190 . 1 . 1 20 20 ALA HB3 H 1 1.46 0 . 1 . . . . A 656 ALA HB3 . 31155 1 191 . 1 . 1 20 20 ALA C C 13 179.875 0 . 1 . . . . A 656 ALA C . 31155 1 192 . 1 . 1 20 20 ALA CA C 13 54.327 0 . 1 . . . . A 656 ALA CA . 31155 1 193 . 1 . 1 20 20 ALA CB C 13 18.455 0 . 1 . . . . A 656 ALA CB . 31155 1 194 . 1 . 1 20 20 ALA N N 15 121.521 0 . 1 . . . . A 656 ALA N . 31155 1 195 . 1 . 1 21 21 MET H H 1 8.075 0 . 1 . . . . A 657 MET H . 31155 1 196 . 1 . 1 21 21 MET HA H 1 3.982 0 . 1 . . . . A 657 MET HA . 31155 1 197 . 1 . 1 21 21 MET HB2 H 1 2.634 0 . 2 . . . . A 657 MET HB2 . 31155 1 198 . 1 . 1 21 21 MET HB3 H 1 2.446 0 . 2 . . . . A 657 MET HB3 . 31155 1 199 . 1 . 1 21 21 MET HG2 H 1 2.119 0 . 2 . . . . A 657 MET HG2 . 31155 1 200 . 1 . 1 21 21 MET HG3 H 1 1.971 0.128 . 2 . . . . A 657 MET HG3 . 31155 1 201 . 1 . 1 21 21 MET HE1 H 1 1.889 0 . 1 . . . . A 657 MET HE1 . 31155 1 202 . 1 . 1 21 21 MET HE2 H 1 1.889 0 . 1 . . . . A 657 MET HE2 . 31155 1 203 . 1 . 1 21 21 MET HE3 H 1 1.889 0 . 1 . . . . A 657 MET HE3 . 31155 1 204 . 1 . 1 21 21 MET C C 13 177.549 0 . 1 . . . . A 657 MET C . 31155 1 205 . 1 . 1 21 21 MET CA C 13 56.723 0 . 1 . . . . A 657 MET CA . 31155 1 206 . 1 . 1 21 21 MET CB C 13 33.041 0.007 . 1 . . . . A 657 MET CB . 31155 1 207 . 1 . 1 21 21 MET CG C 13 31.299 0 . 1 . . . . A 657 MET CG . 31155 1 208 . 1 . 1 21 21 MET CE C 13 17.062 0 . 1 . . . . A 657 MET CE . 31155 1 209 . 1 . 1 21 21 MET N N 15 115.593 0 . 1 . . . . A 657 MET N . 31155 1 210 . 1 . 1 22 22 LYS H H 1 7.732 0 . 1 . . . . A 658 LYS H . 31155 1 211 . 1 . 1 22 22 LYS HA H 1 4.108 0 . 1 . . . . A 658 LYS HA . 31155 1 212 . 1 . 1 22 22 LYS HB2 H 1 1.715 0 . 2 . . . . A 658 LYS HB2 . 31155 1 213 . 1 . 1 22 22 LYS HB3 H 1 1.708 0 . 2 . . . . A 658 LYS HB3 . 31155 1 214 . 1 . 1 22 22 LYS HG2 H 1 1.575 0 . 2 . . . . A 658 LYS HG2 . 31155 1 215 . 1 . 1 22 22 LYS HG3 H 1 1.475 0 . 2 . . . . A 658 LYS HG3 . 31155 1 216 . 1 . 1 22 22 LYS HD2 H 1 1.628 0 . 2 . . . . A 658 LYS HD2 . 31155 1 217 . 1 . 1 22 22 LYS HD3 H 1 1.559 0 . 2 . . . . A 658 LYS HD3 . 31155 1 218 . 1 . 1 22 22 LYS HE2 H 1 2.915 0 . 2 . . . . A 658 LYS HE2 . 31155 1 219 . 1 . 1 22 22 LYS HE3 H 1 2.915 0 . 2 . . . . A 658 LYS HE3 . 31155 1 220 . 1 . 1 22 22 LYS C C 13 177.486 0 . 1 . . . . A 658 LYS C . 31155 1 221 . 1 . 1 22 22 LYS CA C 13 58.629 0 . 1 . . . . A 658 LYS CA . 31155 1 222 . 1 . 1 22 22 LYS CB C 13 32.569 0 . 1 . . . . A 658 LYS CB . 31155 1 223 . 1 . 1 22 22 LYS CG C 13 25.129 0 . 1 . . . . A 658 LYS CG . 31155 1 224 . 1 . 1 22 22 LYS CD C 13 28.916 0.006 . 1 . . . . A 658 LYS CD . 31155 1 225 . 1 . 1 22 22 LYS CE C 13 42.018 0 . 1 . . . . A 658 LYS CE . 31155 1 226 . 1 . 1 22 22 LYS N N 15 118.974 0 . 1 . . . . A 658 LYS N . 31155 1 227 . 1 . 1 23 23 GLN H H 1 7.716 0 . 1 . . . . A 659 GLN H . 31155 1 228 . 1 . 1 23 23 GLN HA H 1 4.241 0 . 1 . . . . A 659 GLN HA . 31155 1 229 . 1 . 1 23 23 GLN HG2 H 1 2.399 0 . 2 . . . . A 659 GLN HG2 . 31155 1 230 . 1 . 1 23 23 GLN HG3 H 1 2.381 0 . 2 . . . . A 659 GLN HG3 . 31155 1 231 . 1 . 1 23 23 GLN C C 13 176.072 0 . 1 . . . . A 659 GLN C . 31155 1 232 . 1 . 1 23 23 GLN CA C 13 56.076 0 . 1 . . . . A 659 GLN CA . 31155 1 233 . 1 . 1 23 23 GLN CG C 13 33.854 0 . 1 . . . . A 659 GLN CG . 31155 1 234 . 1 . 1 23 23 GLN N N 15 114.806 0 . 1 . . . . A 659 GLN N . 31155 1 235 . 1 . 1 24 24 VAL H H 1 7.662 0 . 1 . . . . A 660 VAL H . 31155 1 236 . 1 . 1 24 24 VAL HA H 1 3.885 0 . 1 . . . . A 660 VAL HA . 31155 1 237 . 1 . 1 24 24 VAL HB H 1 1.969 0 . 1 . . . . A 660 VAL HB . 31155 1 238 . 1 . 1 24 24 VAL HG11 H 1 0.871 0 . 2 . . . . A 660 VAL HG11 . 31155 1 239 . 1 . 1 24 24 VAL HG12 H 1 0.871 0 . 2 . . . . A 660 VAL HG12 . 31155 1 240 . 1 . 1 24 24 VAL HG13 H 1 0.871 0 . 2 . . . . A 660 VAL HG13 . 31155 1 241 . 1 . 1 24 24 VAL HG21 H 1 0.822 0 . 2 . . . . A 660 VAL HG21 . 31155 1 242 . 1 . 1 24 24 VAL HG22 H 1 0.822 0 . 2 . . . . A 660 VAL HG22 . 31155 1 243 . 1 . 1 24 24 VAL HG23 H 1 0.822 0 . 2 . . . . A 660 VAL HG23 . 31155 1 244 . 1 . 1 24 24 VAL CA C 13 61.985 0 . 1 . . . . A 660 VAL CA . 31155 1 245 . 1 . 1 24 24 VAL CB C 13 31.694 0 . 1 . . . . A 660 VAL CB . 31155 1 246 . 1 . 1 24 24 VAL CG1 C 13 21.382 0 . 2 . . . . A 660 VAL CG1 . 31155 1 247 . 1 . 1 24 24 VAL CG2 C 13 21.328 0 . 2 . . . . A 660 VAL CG2 . 31155 1 248 . 1 . 1 24 24 VAL N N 15 118.834 0 . 1 . . . . A 660 VAL N . 31155 1 249 . 1 . 1 25 25 LYS H H 1 7.846 0 . 1 . . . . A 661 LYS H . 31155 1 250 . 1 . 1 25 25 LYS HB2 H 1 1.994 0 . 2 . . . . A 661 LYS HB2 . 31155 1 251 . 1 . 1 25 25 LYS HB3 H 1 1.981 0 . 2 . . . . A 661 LYS HB3 . 31155 1 252 . 1 . 1 25 25 LYS HG2 H 1 1.64 0 . 2 . . . . A 661 LYS HG2 . 31155 1 253 . 1 . 1 25 25 LYS HG3 H 1 1.497 0 . 2 . . . . A 661 LYS HG3 . 31155 1 254 . 1 . 1 25 25 LYS HD2 H 1 1.575 0 . 2 . . . . A 661 LYS HD2 . 31155 1 255 . 1 . 1 25 25 LYS HD3 H 1 1.537 0 . 2 . . . . A 661 LYS HD3 . 31155 1 256 . 1 . 1 25 25 LYS HE2 H 1 2.896 0 . 2 . . . . A 661 LYS HE2 . 31155 1 257 . 1 . 1 25 25 LYS HE3 H 1 2.896 0 . 2 . . . . A 661 LYS HE3 . 31155 1 258 . 1 . 1 25 25 LYS CB C 13 32.777 0.003 . 1 . . . . A 661 LYS CB . 31155 1 259 . 1 . 1 25 25 LYS CG C 13 25.535 0.005 . 1 . . . . A 661 LYS CG . 31155 1 260 . 1 . 1 25 25 LYS CD C 13 26.996 0.015 . 1 . . . . A 661 LYS CD . 31155 1 261 . 1 . 1 25 25 LYS CE C 13 41.771 0 . 1 . . . . A 661 LYS CE . 31155 1 262 . 1 . 1 25 25 LYS N N 15 119.098 0 . 1 . . . . A 661 LYS N . 31155 1 263 . 1 . 1 26 26 HIS H H 1 8.681 0 . 1 . . . . A 662 HIS H . 31155 1 264 . 1 . 1 26 26 HIS HA H 1 4.492 0 . 1 . . . . A 662 HIS HA . 31155 1 265 . 1 . 1 26 26 HIS HB2 H 1 3.141 0 . 2 . . . . A 662 HIS HB2 . 31155 1 266 . 1 . 1 26 26 HIS HB3 H 1 3 0 . 2 . . . . A 662 HIS HB3 . 31155 1 267 . 1 . 1 26 26 HIS CA C 13 55.245 0 . 1 . . . . A 662 HIS CA . 31155 1 268 . 1 . 1 26 26 HIS CB C 13 30.36 0 . 1 . . . . A 662 HIS CB . 31155 1 269 . 1 . 1 26 26 HIS N N 15 119.96 0 . 1 . . . . A 662 HIS N . 31155 1 270 . 1 . 1 27 27 ILE H H 1 7.449 0 . 1 . . . . A 663 ILE H . 31155 1 271 . 1 . 1 27 27 ILE HB H 1 1.874 0 . 1 . . . . A 663 ILE HB . 31155 1 272 . 1 . 1 27 27 ILE HG12 H 1 1.012 0 . 2 . . . . A 663 ILE HG12 . 31155 1 273 . 1 . 1 27 27 ILE HG13 H 1 1.012 0 . 2 . . . . A 663 ILE HG13 . 31155 1 274 . 1 . 1 27 27 ILE HG21 H 1 0.81 0 . 1 . . . . A 663 ILE HG21 . 31155 1 275 . 1 . 1 27 27 ILE HG22 H 1 0.81 0 . 1 . . . . A 663 ILE HG22 . 31155 1 276 . 1 . 1 27 27 ILE HG23 H 1 0.81 0 . 1 . . . . A 663 ILE HG23 . 31155 1 277 . 1 . 1 27 27 ILE HD11 H 1 0.709 0 . 1 . . . . A 663 ILE HD11 . 31155 1 278 . 1 . 1 27 27 ILE HD12 H 1 0.709 0 . 1 . . . . A 663 ILE HD12 . 31155 1 279 . 1 . 1 27 27 ILE HD13 H 1 0.709 0 . 1 . . . . A 663 ILE HD13 . 31155 1 280 . 1 . 1 27 27 ILE CB C 13 36.96 0 . 1 . . . . A 663 ILE CB . 31155 1 281 . 1 . 1 27 27 ILE CG1 C 13 29.193 0 . 1 . . . . A 663 ILE CG1 . 31155 1 282 . 1 . 1 27 27 ILE CG2 C 13 17.174 0 . 1 . . . . A 663 ILE CG2 . 31155 1 283 . 1 . 1 27 27 ILE CD1 C 13 13.405 0 . 1 . . . . A 663 ILE CD1 . 31155 1 284 . 1 . 1 27 27 ILE N N 15 122.579 0 . 1 . . . . A 663 ILE N . 31155 1 285 . 1 . 1 28 28 PRO HA H 1 4.477 0 . 1 . . . . A 664 PRO HA . 31155 1 286 . 1 . 1 28 28 PRO HB2 H 1 1.57 0 . 2 . . . . A 664 PRO HB2 . 31155 1 287 . 1 . 1 28 28 PRO HB3 H 1 1.291 0 . 2 . . . . A 664 PRO HB3 . 31155 1 288 . 1 . 1 28 28 PRO HG2 H 1 2.056 0 . 2 . . . . A 664 PRO HG2 . 31155 1 289 . 1 . 1 28 28 PRO HG3 H 1 2.031 0 . 2 . . . . A 664 PRO HG3 . 31155 1 290 . 1 . 1 28 28 PRO HD2 H 1 3.875 0 . 2 . . . . A 664 PRO HD2 . 31155 1 291 . 1 . 1 28 28 PRO HD3 H 1 3.472 0 . 2 . . . . A 664 PRO HD3 . 31155 1 292 . 1 . 1 28 28 PRO CA C 13 62.628 0 . 1 . . . . A 664 PRO CA . 31155 1 293 . 1 . 1 28 28 PRO CB C 13 31.899 0.018 . 1 . . . . A 664 PRO CB . 31155 1 294 . 1 . 1 28 28 PRO CG C 13 27.813 0 . 1 . . . . A 664 PRO CG . 31155 1 295 . 1 . 1 28 28 PRO CD C 13 51.162 0 . 1 . . . . A 664 PRO CD . 31155 1 296 . 1 . 1 29 29 GLU H H 1 9.053 0 . 1 . . . . A 665 GLU H . 31155 1 297 . 1 . 1 29 29 GLU HA H 1 3.852 0 . 1 . . . . A 665 GLU HA . 31155 1 298 . 1 . 1 29 29 GLU HB2 H 1 2.06 0 . 2 . . . . A 665 GLU HB2 . 31155 1 299 . 1 . 1 29 29 GLU HB3 H 1 2.008 0 . 2 . . . . A 665 GLU HB3 . 31155 1 300 . 1 . 1 29 29 GLU HG2 H 1 2.176 0 . 2 . . . . A 665 GLU HG2 . 31155 1 301 . 1 . 1 29 29 GLU HG3 H 1 2.161 0 . 2 . . . . A 665 GLU HG3 . 31155 1 302 . 1 . 1 29 29 GLU CA C 13 59.941 0 . 1 . . . . A 665 GLU CA . 31155 1 303 . 1 . 1 29 29 GLU CB C 13 29.448 0.002 . 1 . . . . A 665 GLU CB . 31155 1 304 . 1 . 1 29 29 GLU CG C 13 36.275 0.006 . 1 . . . . A 665 GLU CG . 31155 1 305 . 1 . 1 29 29 GLU N N 15 125.293 0 . 1 . . . . A 665 GLU N . 31155 1 306 . 1 . 1 30 30 SER H H 1 8.215 0 . 1 . . . . A 666 SER H . 31155 1 307 . 1 . 1 30 30 SER HA H 1 4.171 0 . 1 . . . . A 666 SER HA . 31155 1 308 . 1 . 1 30 30 SER HB2 H 1 3.865 0 . 2 . . . . A 666 SER HB2 . 31155 1 309 . 1 . 1 30 30 SER HB3 H 1 3.817 0 . 2 . . . . A 666 SER HB3 . 31155 1 310 . 1 . 1 30 30 SER C C 13 176.795 0 . 1 . . . . A 666 SER C . 31155 1 311 . 1 . 1 30 30 SER CA C 13 60.596 0 . 1 . . . . A 666 SER CA . 31155 1 312 . 1 . 1 30 30 SER CB C 13 63.585 0 . 1 . . . . A 666 SER CB . 31155 1 313 . 1 . 1 30 30 SER N N 15 116.48 0 . 1 . . . . A 666 SER N . 31155 1 314 . 1 . 1 31 31 LYS H H 1 7.468 0 . 1 . . . . A 667 LYS H . 31155 1 315 . 1 . 1 31 31 LYS HA H 1 4.24 0 . 1 . . . . A 667 LYS HA . 31155 1 316 . 1 . 1 31 31 LYS HB2 H 1 1.874 0 . 2 . . . . A 667 LYS HB2 . 31155 1 317 . 1 . 1 31 31 LYS HB3 H 1 1.736 0 . 2 . . . . A 667 LYS HB3 . 31155 1 318 . 1 . 1 31 31 LYS HG2 H 1 1.593 0 . 2 . . . . A 667 LYS HG2 . 31155 1 319 . 1 . 1 31 31 LYS HG3 H 1 1.498 0 . 2 . . . . A 667 LYS HG3 . 31155 1 320 . 1 . 1 31 31 LYS HE2 H 1 3.053 0 . 2 . . . . A 667 LYS HE2 . 31155 1 321 . 1 . 1 31 31 LYS HE3 H 1 3.053 0 . 2 . . . . A 667 LYS HE3 . 31155 1 322 . 1 . 1 31 31 LYS C C 13 177.832 0 . 1 . . . . A 667 LYS C . 31155 1 323 . 1 . 1 31 31 LYS CA C 13 57.075 0 . 1 . . . . A 667 LYS CA . 31155 1 324 . 1 . 1 31 31 LYS CB C 13 32.748 0 . 1 . . . . A 667 LYS CB . 31155 1 325 . 1 . 1 31 31 LYS CG C 13 25.237 0.005 . 1 . . . . A 667 LYS CG . 31155 1 326 . 1 . 1 31 31 LYS CE C 13 42.732 0 . 1 . . . . A 667 LYS CE . 31155 1 327 . 1 . 1 31 31 LYS N N 15 121.031 0 . 1 . . . . A 667 LYS N . 31155 1 328 . 1 . 1 32 32 LEU H H 1 7.708 0 . 1 . . . . A 668 LEU H . 31155 1 329 . 1 . 1 32 32 LEU HA H 1 3.922 0 . 1 . . . . A 668 LEU HA . 31155 1 330 . 1 . 1 32 32 LEU HB2 H 1 1.747 0 . 2 . . . . A 668 LEU HB2 . 31155 1 331 . 1 . 1 32 32 LEU HB3 H 1 1.601 0 . 2 . . . . A 668 LEU HB3 . 31155 1 332 . 1 . 1 32 32 LEU HD11 H 1 0.845 0 . 2 . . . . A 668 LEU HD11 . 31155 1 333 . 1 . 1 32 32 LEU HD12 H 1 0.845 0 . 2 . . . . A 668 LEU HD12 . 31155 1 334 . 1 . 1 32 32 LEU HD13 H 1 0.845 0 . 2 . . . . A 668 LEU HD13 . 31155 1 335 . 1 . 1 32 32 LEU HD21 H 1 0.858 0 . 2 . . . . A 668 LEU HD21 . 31155 1 336 . 1 . 1 32 32 LEU HD22 H 1 0.858 0 . 2 . . . . A 668 LEU HD22 . 31155 1 337 . 1 . 1 32 32 LEU HD23 H 1 0.858 0 . 2 . . . . A 668 LEU HD23 . 31155 1 338 . 1 . 1 32 32 LEU C C 13 178.241 0 . 1 . . . . A 668 LEU C . 31155 1 339 . 1 . 1 32 32 LEU CA C 13 57.754 0 . 1 . . . . A 668 LEU CA . 31155 1 340 . 1 . 1 32 32 LEU CB C 13 41.929 0.005 . 1 . . . . A 668 LEU CB . 31155 1 341 . 1 . 1 32 32 LEU CD1 C 13 24.224 0 . 2 . . . . A 668 LEU CD1 . 31155 1 342 . 1 . 1 32 32 LEU CD2 C 13 22.841 0 . 2 . . . . A 668 LEU CD2 . 31155 1 343 . 1 . 1 32 32 LEU N N 15 119.9 0 . 1 . . . . A 668 LEU N . 31155 1 344 . 1 . 1 33 33 THR H H 1 8.477 0 . 1 . . . . A 669 THR H . 31155 1 345 . 1 . 1 33 33 THR HA H 1 3.683 0 . 1 . . . . A 669 THR HA . 31155 1 346 . 1 . 1 33 33 THR HB H 1 4.181 0 . 1 . . . . A 669 THR HB . 31155 1 347 . 1 . 1 33 33 THR HG21 H 1 1.203 0 . 1 . . . . A 669 THR HG21 . 31155 1 348 . 1 . 1 33 33 THR HG22 H 1 1.203 0 . 1 . . . . A 669 THR HG22 . 31155 1 349 . 1 . 1 33 33 THR HG23 H 1 1.203 0 . 1 . . . . A 669 THR HG23 . 31155 1 350 . 1 . 1 33 33 THR C C 13 176.889 0 . 1 . . . . A 669 THR C . 31155 1 351 . 1 . 1 33 33 THR CA C 13 66.516 0 . 1 . . . . A 669 THR CA . 31155 1 352 . 1 . 1 33 33 THR CB C 13 68.126 0 . 1 . . . . A 669 THR CB . 31155 1 353 . 1 . 1 33 33 THR CG2 C 13 21.899 0 . 1 . . . . A 669 THR CG2 . 31155 1 354 . 1 . 1 33 33 THR N N 15 112.491 0 . 1 . . . . A 669 THR N . 31155 1 355 . 1 . 1 34 34 SER H H 1 7.579 0 . 1 . . . . A 670 SER H . 31155 1 356 . 1 . 1 34 34 SER HA H 1 4.197 0 . 1 . . . . A 670 SER HA . 31155 1 357 . 1 . 1 34 34 SER HB2 H 1 3.941 0 . 2 . . . . A 670 SER HB2 . 31155 1 358 . 1 . 1 34 34 SER HB3 H 1 3.789 0 . 2 . . . . A 670 SER HB3 . 31155 1 359 . 1 . 1 34 34 SER C C 13 176.544 0 . 1 . . . . A 670 SER C . 31155 1 360 . 1 . 1 34 34 SER CA C 13 61.631 0 . 1 . . . . A 670 SER CA . 31155 1 361 . 1 . 1 34 34 SER CB C 13 62.998 0 . 1 . . . . A 670 SER CB . 31155 1 362 . 1 . 1 34 34 SER N N 15 117.677 0 . 1 . . . . A 670 SER N . 31155 1 363 . 1 . 1 35 35 LEU H H 1 8.02 0 . 1 . . . . A 671 LEU H . 31155 1 364 . 1 . 1 35 35 LEU HA H 1 3.815 0 . 1 . . . . A 671 LEU HA . 31155 1 365 . 1 . 1 35 35 LEU HB2 H 1 1.895 0 . 2 . . . . A 671 LEU HB2 . 31155 1 366 . 1 . 1 35 35 LEU HB3 H 1 1.618 0 . 2 . . . . A 671 LEU HB3 . 31155 1 367 . 1 . 1 35 35 LEU HD11 H 1 0.774 0 . 2 . . . . A 671 LEU HD11 . 31155 1 368 . 1 . 1 35 35 LEU HD12 H 1 0.774 0 . 2 . . . . A 671 LEU HD12 . 31155 1 369 . 1 . 1 35 35 LEU HD13 H 1 0.774 0 . 2 . . . . A 671 LEU HD13 . 31155 1 370 . 1 . 1 35 35 LEU HD21 H 1 0.833 0 . 2 . . . . A 671 LEU HD21 . 31155 1 371 . 1 . 1 35 35 LEU HD22 H 1 0.833 0 . 2 . . . . A 671 LEU HD22 . 31155 1 372 . 1 . 1 35 35 LEU HD23 H 1 0.833 0 . 2 . . . . A 671 LEU HD23 . 31155 1 373 . 1 . 1 35 35 LEU C C 13 177.078 0 . 1 . . . . A 671 LEU C . 31155 1 374 . 1 . 1 35 35 LEU CA C 13 57.929 0 . 1 . . . . A 671 LEU CA . 31155 1 375 . 1 . 1 35 35 LEU CB C 13 42.023 0.01 . 1 . . . . A 671 LEU CB . 31155 1 376 . 1 . 1 35 35 LEU CD1 C 13 24.522 0 . 2 . . . . A 671 LEU CD1 . 31155 1 377 . 1 . 1 35 35 LEU CD2 C 13 23.459 0 . 2 . . . . A 671 LEU CD2 . 31155 1 378 . 1 . 1 35 35 LEU N N 15 123.837 0 . 1 . . . . A 671 LEU N . 31155 1 379 . 1 . 1 36 36 ALA H H 1 8.189 0 . 1 . . . . A 672 ALA H . 31155 1 380 . 1 . 1 36 36 ALA HA H 1 3.731 0 . 1 . . . . A 672 ALA HA . 31155 1 381 . 1 . 1 36 36 ALA HB1 H 1 1.292 0 . 1 . . . . A 672 ALA HB1 . 31155 1 382 . 1 . 1 36 36 ALA HB2 H 1 1.292 0 . 1 . . . . A 672 ALA HB2 . 31155 1 383 . 1 . 1 36 36 ALA HB3 H 1 1.292 0 . 1 . . . . A 672 ALA HB3 . 31155 1 384 . 1 . 1 36 36 ALA C C 13 177.926 0 . 1 . . . . A 672 ALA C . 31155 1 385 . 1 . 1 36 36 ALA CA C 13 55.237 0 . 1 . . . . A 672 ALA CA . 31155 1 386 . 1 . 1 36 36 ALA CB C 13 18.238 0 . 1 . . . . A 672 ALA CB . 31155 1 387 . 1 . 1 36 36 ALA N N 15 118.511 0 . 1 . . . . A 672 ALA N . 31155 1 388 . 1 . 1 37 37 ALA H H 1 7.65 0 . 1 . . . . A 673 ALA H . 31155 1 389 . 1 . 1 37 37 ALA HA H 1 4.034 0 . 1 . . . . A 673 ALA HA . 31155 1 390 . 1 . 1 37 37 ALA HB1 H 1 1.425 0 . 1 . . . . A 673 ALA HB1 . 31155 1 391 . 1 . 1 37 37 ALA HB2 H 1 1.425 0 . 1 . . . . A 673 ALA HB2 . 31155 1 392 . 1 . 1 37 37 ALA HB3 H 1 1.425 0 . 1 . . . . A 673 ALA HB3 . 31155 1 393 . 1 . 1 37 37 ALA C C 13 179.655 0 . 1 . . . . A 673 ALA C . 31155 1 394 . 1 . 1 37 37 ALA CA C 13 54.444 0 . 1 . . . . A 673 ALA CA . 31155 1 395 . 1 . 1 37 37 ALA CB C 13 18.035 0 . 1 . . . . A 673 ALA CB . 31155 1 396 . 1 . 1 37 37 ALA N N 15 115.501 0 . 1 . . . . A 673 ALA N . 31155 1 397 . 1 . 1 38 38 ALA H H 1 7.426 0 . 1 . . . . A 674 ALA H . 31155 1 398 . 1 . 1 38 38 ALA HA H 1 3.968 0 . 1 . . . . A 674 ALA HA . 31155 1 399 . 1 . 1 38 38 ALA HB1 H 1 1.338 0 . 1 . . . . A 674 ALA HB1 . 31155 1 400 . 1 . 1 38 38 ALA HB2 H 1 1.338 0 . 1 . . . . A 674 ALA HB2 . 31155 1 401 . 1 . 1 38 38 ALA HB3 H 1 1.338 0 . 1 . . . . A 674 ALA HB3 . 31155 1 402 . 1 . 1 38 38 ALA C C 13 177.172 0 . 1 . . . . A 674 ALA C . 31155 1 403 . 1 . 1 38 38 ALA CA C 13 53.733 0 . 1 . . . . A 674 ALA CA . 31155 1 404 . 1 . 1 38 38 ALA CB C 13 18.098 0 . 1 . . . . A 674 ALA CB . 31155 1 405 . 1 . 1 38 38 ALA N N 15 118.974 0 . 1 . . . . A 674 ALA N . 31155 1 406 . 1 . 1 39 39 LEU H H 1 7.402 0 . 1 . . . . A 675 LEU H . 31155 1 407 . 1 . 1 39 39 LEU HA H 1 4.165 0 . 1 . . . . A 675 LEU HA . 31155 1 408 . 1 . 1 39 39 LEU HB2 H 1 1.845 0 . 2 . . . . A 675 LEU HB2 . 31155 1 409 . 1 . 1 39 39 LEU HB3 H 1 1.61 0 . 2 . . . . A 675 LEU HB3 . 31155 1 410 . 1 . 1 39 39 LEU HG H 1 1.838 0 . 1 . . . . A 675 LEU HG . 31155 1 411 . 1 . 1 39 39 LEU HD11 H 1 0.707 0 . 2 . . . . A 675 LEU HD11 . 31155 1 412 . 1 . 1 39 39 LEU HD12 H 1 0.707 0 . 2 . . . . A 675 LEU HD12 . 31155 1 413 . 1 . 1 39 39 LEU HD13 H 1 0.707 0 . 2 . . . . A 675 LEU HD13 . 31155 1 414 . 1 . 1 39 39 LEU HD21 H 1 0.848 0 . 2 . . . . A 675 LEU HD21 . 31155 1 415 . 1 . 1 39 39 LEU HD22 H 1 0.848 0 . 2 . . . . A 675 LEU HD22 . 31155 1 416 . 1 . 1 39 39 LEU HD23 H 1 0.848 0 . 2 . . . . A 675 LEU HD23 . 31155 1 417 . 1 . 1 39 39 LEU C C 13 176.921 0 . 1 . . . . A 675 LEU C . 31155 1 418 . 1 . 1 39 39 LEU CA C 13 56.764 0 . 1 . . . . A 675 LEU CA . 31155 1 419 . 1 . 1 39 39 LEU CB C 13 42.408 0 . 1 . . . . A 675 LEU CB . 31155 1 420 . 1 . 1 39 39 LEU CG C 13 27.524 0 . 1 . . . . A 675 LEU CG . 31155 1 421 . 1 . 1 39 39 LEU CD1 C 13 24.736 0 . 2 . . . . A 675 LEU CD1 . 31155 1 422 . 1 . 1 39 39 LEU CD2 C 13 23.787 0 . 2 . . . . A 675 LEU CD2 . 31155 1 423 . 1 . 1 39 39 LEU N N 15 115.13 0 . 1 . . . . A 675 LEU N . 31155 1 424 . 1 . 1 40 40 ASP H H 1 7.056 0 . 1 . . . . A 676 ASP H . 31155 1 425 . 1 . 1 40 40 ASP HA H 1 4.798 0 . 1 . . . . A 676 ASP HA . 31155 1 426 . 1 . 1 40 40 ASP HB2 H 1 3.061 0 . 2 . . . . A 676 ASP HB2 . 31155 1 427 . 1 . 1 40 40 ASP HB3 H 1 2.298 0 . 2 . . . . A 676 ASP HB3 . 31155 1 428 . 1 . 1 40 40 ASP C C 13 177.329 0 . 1 . . . . A 676 ASP C . 31155 1 429 . 1 . 1 40 40 ASP CA C 13 52.029 0 . 1 . . . . A 676 ASP CA . 31155 1 430 . 1 . 1 40 40 ASP CB C 13 38.63 0 . 1 . . . . A 676 ASP CB . 31155 1 431 . 1 . 1 40 40 ASP N N 15 115.13 0 . 1 . . . . A 676 ASP N . 31155 1 432 . 1 . 1 41 41 GLU H H 1 8.167 0 . 1 . . . . A 677 GLU H . 31155 1 433 . 1 . 1 41 41 GLU HA H 1 4.095 0 . 1 . . . . A 677 GLU HA . 31155 1 434 . 1 . 1 41 41 GLU HB2 H 1 2.019 0 . 2 . . . . A 677 GLU HB2 . 31155 1 435 . 1 . 1 41 41 GLU HB3 H 1 1.904 0 . 2 . . . . A 677 GLU HB3 . 31155 1 436 . 1 . 1 41 41 GLU HG2 H 1 2.299 0 . 2 . . . . A 677 GLU HG2 . 31155 1 437 . 1 . 1 41 41 GLU HG3 H 1 2.237 0 . 2 . . . . A 677 GLU HG3 . 31155 1 438 . 1 . 1 41 41 GLU C C 13 177.675 0 . 1 . . . . A 677 GLU C . 31155 1 439 . 1 . 1 41 41 GLU CA C 13 59.705 0 . 1 . . . . A 677 GLU CA . 31155 1 440 . 1 . 1 41 41 GLU CB C 13 32.322 0.01 . 1 . . . . A 677 GLU CB . 31155 1 441 . 1 . 1 41 41 GLU CG C 13 36.007 0 . 1 . . . . A 677 GLU CG . 31155 1 442 . 1 . 1 41 41 GLU N N 15 130.18 0 . 1 . . . . A 677 GLU N . 31155 1 443 . 1 . 1 42 42 ASN H H 1 8.179 0 . 1 . . . . A 678 ASN H . 31155 1 444 . 1 . 1 42 42 ASN HA H 1 4.632 0 . 1 . . . . A 678 ASN HA . 31155 1 445 . 1 . 1 42 42 ASN HB2 H 1 3.236 0 . 2 . . . . A 678 ASN HB2 . 31155 1 446 . 1 . 1 42 42 ASN HB3 H 1 2.95 0 . 2 . . . . A 678 ASN HB3 . 31155 1 447 . 1 . 1 42 42 ASN C C 13 174.532 0 . 1 . . . . A 678 ASN C . 31155 1 448 . 1 . 1 42 42 ASN CA C 13 51.65 0 . 1 . . . . A 678 ASN CA . 31155 1 449 . 1 . 1 42 42 ASN CB C 13 36.639 0.008 . 1 . . . . A 678 ASN CB . 31155 1 450 . 1 . 1 42 42 ASN N N 15 111.656 0 . 1 . . . . A 678 ASN N . 31155 1 451 . 1 . 1 43 43 LYS H H 1 7.865 0 . 1 . . . . A 679 LYS H . 31155 1 452 . 1 . 1 43 43 LYS HA H 1 4.055 0 . 1 . . . . A 679 LYS HA . 31155 1 453 . 1 . 1 43 43 LYS HB2 H 1 1.804 0 . 2 . . . . A 679 LYS HB2 . 31155 1 454 . 1 . 1 43 43 LYS HB3 H 1 1.597 0 . 2 . . . . A 679 LYS HB3 . 31155 1 455 . 1 . 1 43 43 LYS HG2 H 1 1.24 0 . 2 . . . . A 679 LYS HG2 . 31155 1 456 . 1 . 1 43 43 LYS HG3 H 1 1.028 0 . 2 . . . . A 679 LYS HG3 . 31155 1 457 . 1 . 1 43 43 LYS HD2 H 1 1.587 0 . 2 . . . . A 679 LYS HD2 . 31155 1 458 . 1 . 1 43 43 LYS HD3 H 1 1.471 0 . 2 . . . . A 679 LYS HD3 . 31155 1 459 . 1 . 1 43 43 LYS HE2 H 1 3.041 0 . 2 . . . . A 679 LYS HE2 . 31155 1 460 . 1 . 1 43 43 LYS HE3 H 1 3.041 0 . 2 . . . . A 679 LYS HE3 . 31155 1 461 . 1 . 1 43 43 LYS C C 13 176.135 0 . 1 . . . . A 679 LYS C . 31155 1 462 . 1 . 1 43 43 LYS CA C 13 55.534 0 . 1 . . . . A 679 LYS CA . 31155 1 463 . 1 . 1 43 43 LYS CB C 13 28.426 0.002 . 1 . . . . A 679 LYS CB . 31155 1 464 . 1 . 1 43 43 LYS CG C 13 24.072 0 . 1 . . . . A 679 LYS CG . 31155 1 465 . 1 . 1 43 43 LYS CD C 13 27.019 0.008 . 1 . . . . A 679 LYS CD . 31155 1 466 . 1 . 1 43 43 LYS CE C 13 42.46 0 . 1 . . . . A 679 LYS CE . 31155 1 467 . 1 . 1 43 43 LYS N N 15 115.732 0 . 1 . . . . A 679 LYS N . 31155 1 468 . 1 . 1 44 44 ASP H H 1 8.425 0 . 1 . . . . A 680 ASP H . 31155 1 469 . 1 . 1 44 44 ASP HA H 1 4.609 0 . 1 . . . . A 680 ASP HA . 31155 1 470 . 1 . 1 44 44 ASP HB2 H 1 3.027 0 . 2 . . . . A 680 ASP HB2 . 31155 1 471 . 1 . 1 44 44 ASP HB3 H 1 2.341 0 . 2 . . . . A 680 ASP HB3 . 31155 1 472 . 1 . 1 44 44 ASP C C 13 178.052 0 . 1 . . . . A 680 ASP C . 31155 1 473 . 1 . 1 44 44 ASP CA C 13 52.598 0 . 1 . . . . A 680 ASP CA . 31155 1 474 . 1 . 1 44 44 ASP CB C 13 40.946 0.028 . 1 . . . . A 680 ASP CB . 31155 1 475 . 1 . 1 44 44 ASP N N 15 118.048 0 . 1 . . . . A 680 ASP N . 31155 1 476 . 1 . 1 45 45 GLY H H 1 10.582 0 . 1 . . . . A 681 GLY H . 31155 1 477 . 1 . 1 45 45 GLY HA2 H 1 3.492 0 . 2 . . . . A 681 GLY HA2 . 31155 1 478 . 1 . 1 45 45 GLY HA3 H 1 4.151 0 . 2 . . . . A 681 GLY HA3 . 31155 1 479 . 1 . 1 45 45 GLY C C 13 173.998 0 . 1 . . . . A 681 GLY C . 31155 1 480 . 1 . 1 45 45 GLY CA C 13 45.596 0 . 1 . . . . A 681 GLY CA . 31155 1 481 . 1 . 1 45 45 GLY N N 15 112.956 0 . 1 . . . . A 681 GLY N . 31155 1 482 . 1 . 1 46 46 LYS H H 1 8.363 0 . 1 . . . . A 682 LYS H . 31155 1 483 . 1 . 1 46 46 LYS HA H 1 5.052 0 . 1 . . . . A 682 LYS HA . 31155 1 484 . 1 . 1 46 46 LYS HB2 H 1 1.853 0 . 2 . . . . A 682 LYS HB2 . 31155 1 485 . 1 . 1 46 46 LYS HB3 H 1 1.768 0 . 2 . . . . A 682 LYS HB3 . 31155 1 486 . 1 . 1 46 46 LYS HG2 H 1 1.171 0 . 2 . . . . A 682 LYS HG2 . 31155 1 487 . 1 . 1 46 46 LYS HG3 H 1 1.072 0 . 2 . . . . A 682 LYS HG3 . 31155 1 488 . 1 . 1 46 46 LYS HD2 H 1 1.644 0 . 2 . . . . A 682 LYS HD2 . 31155 1 489 . 1 . 1 46 46 LYS HD3 H 1 1.506 0 . 2 . . . . A 682 LYS HD3 . 31155 1 490 . 1 . 1 46 46 LYS HE2 H 1 2.827 0 . 2 . . . . A 682 LYS HE2 . 31155 1 491 . 1 . 1 46 46 LYS HE3 H 1 2.827 0 . 2 . . . . A 682 LYS HE3 . 31155 1 492 . 1 . 1 46 46 LYS C C 13 175.412 0 . 1 . . . . A 682 LYS C . 31155 1 493 . 1 . 1 46 46 LYS CA C 13 54.764 0 . 1 . . . . A 682 LYS CA . 31155 1 494 . 1 . 1 46 46 LYS CB C 13 34.681 0.021 . 1 . . . . A 682 LYS CB . 31155 1 495 . 1 . 1 46 46 LYS CG C 13 24.661 0.005 . 1 . . . . A 682 LYS CG . 31155 1 496 . 1 . 1 46 46 LYS CD C 13 28.988 0.011 . 1 . . . . A 682 LYS CD . 31155 1 497 . 1 . 1 46 46 LYS CE C 13 41.952 0 . 1 . . . . A 682 LYS CE . 31155 1 498 . 1 . 1 46 46 LYS N N 15 120.916 0 . 1 . . . . A 682 LYS N . 31155 1 499 . 1 . 1 47 47 VAL H H 1 8.905 0 . 1 . . . . A 683 VAL H . 31155 1 500 . 1 . 1 47 47 VAL HA H 1 4.862 0 . 1 . . . . A 683 VAL HA . 31155 1 501 . 1 . 1 47 47 VAL HB H 1 2.128 0 . 1 . . . . A 683 VAL HB . 31155 1 502 . 1 . 1 47 47 VAL HG11 H 1 0.804 0 . 2 . . . . A 683 VAL HG11 . 31155 1 503 . 1 . 1 47 47 VAL HG12 H 1 0.804 0 . 2 . . . . A 683 VAL HG12 . 31155 1 504 . 1 . 1 47 47 VAL HG13 H 1 0.804 0 . 2 . . . . A 683 VAL HG13 . 31155 1 505 . 1 . 1 47 47 VAL HG21 H 1 0.628 0 . 2 . . . . A 683 VAL HG21 . 31155 1 506 . 1 . 1 47 47 VAL HG22 H 1 0.628 0 . 2 . . . . A 683 VAL HG22 . 31155 1 507 . 1 . 1 47 47 VAL HG23 H 1 0.628 0 . 2 . . . . A 683 VAL HG23 . 31155 1 508 . 1 . 1 47 47 VAL C C 13 173.841 0 . 1 . . . . A 683 VAL C . 31155 1 509 . 1 . 1 47 47 VAL CA C 13 58.905 0 . 1 . . . . A 683 VAL CA . 31155 1 510 . 1 . 1 47 47 VAL CB C 13 35.246 0 . 1 . . . . A 683 VAL CB . 31155 1 511 . 1 . 1 47 47 VAL CG1 C 13 22.174 0 . 2 . . . . A 683 VAL CG1 . 31155 1 512 . 1 . 1 47 47 VAL CG2 C 13 19.189 0 . 2 . . . . A 683 VAL CG2 . 31155 1 513 . 1 . 1 47 47 VAL N N 15 117.677 0 . 1 . . . . A 683 VAL N . 31155 1 514 . 1 . 1 48 48 ASN H H 1 9.935 0 . 1 . . . . A 684 ASN H . 31155 1 515 . 1 . 1 48 48 ASN HA H 1 4.929 0 . 1 . . . . A 684 ASN HA . 31155 1 516 . 1 . 1 48 48 ASN HB2 H 1 3.072 0 . 2 . . . . A 684 ASN HB2 . 31155 1 517 . 1 . 1 48 48 ASN HB3 H 1 2.964 0 . 2 . . . . A 684 ASN HB3 . 31155 1 518 . 1 . 1 48 48 ASN C C 13 176.544 0 . 1 . . . . A 684 ASN C . 31155 1 519 . 1 . 1 48 48 ASN CA C 13 52.367 0 . 1 . . . . A 684 ASN CA . 31155 1 520 . 1 . 1 48 48 ASN CB C 13 38.606 0.003 . 1 . . . . A 684 ASN CB . 31155 1 521 . 1 . 1 48 48 ASN N N 15 122.308 0 . 1 . . . . A 684 ASN N . 31155 1 522 . 1 . 1 49 49 ILE H H 1 8.715 0 . 1 . . . . A 685 ILE H . 31155 1 523 . 1 . 1 49 49 ILE HA H 1 3.512 0 . 1 . . . . A 685 ILE HA . 31155 1 524 . 1 . 1 49 49 ILE HB H 1 1.813 0 . 1 . . . . A 685 ILE HB . 31155 1 525 . 1 . 1 49 49 ILE HG12 H 1 0.89 0 . 2 . . . . A 685 ILE HG12 . 31155 1 526 . 1 . 1 49 49 ILE HG13 H 1 0.89 0 . 2 . . . . A 685 ILE HG13 . 31155 1 527 . 1 . 1 49 49 ILE HG21 H 1 0.86 0 . 1 . . . . A 685 ILE HG21 . 31155 1 528 . 1 . 1 49 49 ILE HG22 H 1 0.86 0 . 1 . . . . A 685 ILE HG22 . 31155 1 529 . 1 . 1 49 49 ILE HG23 H 1 0.86 0 . 1 . . . . A 685 ILE HG23 . 31155 1 530 . 1 . 1 49 49 ILE HD11 H 1 0.762 0 . 1 . . . . A 685 ILE HD11 . 31155 1 531 . 1 . 1 49 49 ILE HD12 H 1 0.762 0 . 1 . . . . A 685 ILE HD12 . 31155 1 532 . 1 . 1 49 49 ILE HD13 H 1 0.762 0 . 1 . . . . A 685 ILE HD13 . 31155 1 533 . 1 . 1 49 49 ILE C C 13 176.261 0 . 1 . . . . A 685 ILE C . 31155 1 534 . 1 . 1 49 49 ILE CA C 13 64.774 0 . 1 . . . . A 685 ILE CA . 31155 1 535 . 1 . 1 49 49 ILE CB C 13 38.615 0 . 1 . . . . A 685 ILE CB . 31155 1 536 . 1 . 1 49 49 ILE CG1 C 13 29.884 0 . 1 . . . . A 685 ILE CG1 . 31155 1 537 . 1 . 1 49 49 ILE CG2 C 13 17.747 0 . 1 . . . . A 685 ILE CG2 . 31155 1 538 . 1 . 1 49 49 ILE CD1 C 13 13.662 0 . 1 . . . . A 685 ILE CD1 . 31155 1 539 . 1 . 1 49 49 ILE N N 15 126.847 0 . 1 . . . . A 685 ILE N . 31155 1 540 . 1 . 1 50 50 ASP H H 1 8.51 0 . 1 . . . . A 686 ASP H . 31155 1 541 . 1 . 1 50 50 ASP HA H 1 4.232 0 . 1 . . . . A 686 ASP HA . 31155 1 542 . 1 . 1 50 50 ASP HB2 H 1 2.614 0 . 2 . . . . A 686 ASP HB2 . 31155 1 543 . 1 . 1 50 50 ASP HB3 H 1 2.586 0 . 2 . . . . A 686 ASP HB3 . 31155 1 544 . 1 . 1 50 50 ASP C C 13 178.9 0 . 1 . . . . A 686 ASP C . 31155 1 545 . 1 . 1 50 50 ASP CA C 13 57.415 0 . 1 . . . . A 686 ASP CA . 31155 1 546 . 1 . 1 50 50 ASP CB C 13 39.896 0 . 1 . . . . A 686 ASP CB . 31155 1 547 . 1 . 1 50 50 ASP N N 15 118.048 0 . 1 . . . . A 686 ASP N . 31155 1 548 . 1 . 1 51 51 ASP H H 1 7.3 0 . 1 . . . . A 687 ASP H . 31155 1 549 . 1 . 1 51 51 ASP HA H 1 4.512 0 . 1 . . . . A 687 ASP HA . 31155 1 550 . 1 . 1 51 51 ASP HB2 H 1 2.993 0 . 2 . . . . A 687 ASP HB2 . 31155 1 551 . 1 . 1 51 51 ASP HB3 H 1 2.67 0 . 2 . . . . A 687 ASP HB3 . 31155 1 552 . 1 . 1 51 51 ASP C C 13 177.015 0 . 1 . . . . A 687 ASP C . 31155 1 553 . 1 . 1 51 51 ASP CA C 13 57.347 0 . 1 . . . . A 687 ASP CA . 31155 1 554 . 1 . 1 51 51 ASP CB C 13 41.074 0.002 . 1 . . . . A 687 ASP CB . 31155 1 555 . 1 . 1 51 51 ASP N N 15 119.9 0 . 1 . . . . A 687 ASP N . 31155 1 556 . 1 . 1 52 52 LEU H H 1 7.806 0 . 1 . . . . A 688 LEU H . 31155 1 557 . 1 . 1 52 52 LEU HA H 1 3.888 0 . 1 . . . . A 688 LEU HA . 31155 1 558 . 1 . 1 52 52 LEU HB2 H 1 2.046 0 . 2 . . . . A 688 LEU HB2 . 31155 1 559 . 1 . 1 52 52 LEU HB3 H 1 1.331 0 . 2 . . . . A 688 LEU HB3 . 31155 1 560 . 1 . 1 52 52 LEU HD11 H 1 0.779 0 . 2 . . . . A 688 LEU HD11 . 31155 1 561 . 1 . 1 52 52 LEU HD12 H 1 0.779 0 . 2 . . . . A 688 LEU HD12 . 31155 1 562 . 1 . 1 52 52 LEU HD13 H 1 0.779 0 . 2 . . . . A 688 LEU HD13 . 31155 1 563 . 1 . 1 52 52 LEU HD21 H 1 0.72 0 . 2 . . . . A 688 LEU HD21 . 31155 1 564 . 1 . 1 52 52 LEU HD22 H 1 0.72 0 . 2 . . . . A 688 LEU HD22 . 31155 1 565 . 1 . 1 52 52 LEU HD23 H 1 0.72 0 . 2 . . . . A 688 LEU HD23 . 31155 1 566 . 1 . 1 52 52 LEU C C 13 178.303 0 . 1 . . . . A 688 LEU C . 31155 1 567 . 1 . 1 52 52 LEU CA C 13 58.147 0 . 1 . . . . A 688 LEU CA . 31155 1 568 . 1 . 1 52 52 LEU CB C 13 41.451 0.02 . 1 . . . . A 688 LEU CB . 31155 1 569 . 1 . 1 52 52 LEU CD1 C 13 25.465 0 . 2 . . . . A 688 LEU CD1 . 31155 1 570 . 1 . 1 52 52 LEU CD2 C 13 23.467 0 . 2 . . . . A 688 LEU CD2 . 31155 1 571 . 1 . 1 52 52 LEU N N 15 120.918 0 . 1 . . . . A 688 LEU N . 31155 1 572 . 1 . 1 53 53 VAL H H 1 8.433 0 . 1 . . . . A 689 VAL H . 31155 1 573 . 1 . 1 53 53 VAL HA H 1 3.425 0 . 1 . . . . A 689 VAL HA . 31155 1 574 . 1 . 1 53 53 VAL HB H 1 1.928 0 . 1 . . . . A 689 VAL HB . 31155 1 575 . 1 . 1 53 53 VAL HG11 H 1 0.85 0 . 2 . . . . A 689 VAL HG11 . 31155 1 576 . 1 . 1 53 53 VAL HG12 H 1 0.85 0 . 2 . . . . A 689 VAL HG12 . 31155 1 577 . 1 . 1 53 53 VAL HG13 H 1 0.85 0 . 2 . . . . A 689 VAL HG13 . 31155 1 578 . 1 . 1 53 53 VAL HG21 H 1 0.795 0 . 2 . . . . A 689 VAL HG21 . 31155 1 579 . 1 . 1 53 53 VAL HG22 H 1 0.795 0 . 2 . . . . A 689 VAL HG22 . 31155 1 580 . 1 . 1 53 53 VAL HG23 H 1 0.795 0 . 2 . . . . A 689 VAL HG23 . 31155 1 581 . 1 . 1 53 53 VAL C C 13 177.486 0 . 1 . . . . A 689 VAL C . 31155 1 582 . 1 . 1 53 53 VAL CA C 13 66.735 0 . 1 . . . . A 689 VAL CA . 31155 1 583 . 1 . 1 53 53 VAL CB C 13 31.521 0 . 1 . . . . A 689 VAL CB . 31155 1 584 . 1 . 1 53 53 VAL CG1 C 13 21.701 0 . 2 . . . . A 689 VAL CG1 . 31155 1 585 . 1 . 1 53 53 VAL CG2 C 13 21.438 0 . 2 . . . . A 689 VAL CG2 . 31155 1 586 . 1 . 1 53 53 VAL N N 15 116.982 0 . 1 . . . . A 689 VAL N . 31155 1 587 . 1 . 1 54 54 LYS H H 1 7.469 0 . 1 . . . . A 690 LYS H . 31155 1 588 . 1 . 1 54 54 LYS HA H 1 4.02 0 . 1 . . . . A 690 LYS HA . 31155 1 589 . 1 . 1 54 54 LYS HB2 H 1 1.859 0 . 2 . . . . A 690 LYS HB2 . 31155 1 590 . 1 . 1 54 54 LYS HB3 H 1 1.851 0 . 2 . . . . A 690 LYS HB3 . 31155 1 591 . 1 . 1 54 54 LYS HG2 H 1 1.564 0 . 2 . . . . A 690 LYS HG2 . 31155 1 592 . 1 . 1 54 54 LYS HG3 H 1 1.461 0 . 2 . . . . A 690 LYS HG3 . 31155 1 593 . 1 . 1 54 54 LYS HD2 H 1 1.629 0 . 2 . . . . A 690 LYS HD2 . 31155 1 594 . 1 . 1 54 54 LYS HD3 H 1 1.408 0 . 2 . . . . A 690 LYS HD3 . 31155 1 595 . 1 . 1 54 54 LYS HE2 H 1 2.942 0 . 2 . . . . A 690 LYS HE2 . 31155 1 596 . 1 . 1 54 54 LYS HE3 H 1 2.942 0 . 2 . . . . A 690 LYS HE3 . 31155 1 597 . 1 . 1 54 54 LYS C C 13 178.995 0 . 1 . . . . A 690 LYS C . 31155 1 598 . 1 . 1 54 54 LYS CA C 13 58.767 0 . 1 . . . . A 690 LYS CA . 31155 1 599 . 1 . 1 54 54 LYS CB C 13 32.238 0 . 1 . . . . A 690 LYS CB . 31155 1 600 . 1 . 1 54 54 LYS CG C 13 25.016 0 . 1 . . . . A 690 LYS CG . 31155 1 601 . 1 . 1 54 54 LYS CD C 13 29.112 0.028 . 1 . . . . A 690 LYS CD . 31155 1 602 . 1 . 1 54 54 LYS CE C 13 41.766 0 . 1 . . . . A 690 LYS CE . 31155 1 603 . 1 . 1 54 54 LYS N N 15 118.279 0 . 1 . . . . A 690 LYS N . 31155 1 604 . 1 . 1 55 55 VAL H H 1 7.841 0 . 1 . . . . A 691 VAL H . 31155 1 605 . 1 . 1 55 55 VAL HA H 1 3.742 0 . 1 . . . . A 691 VAL HA . 31155 1 606 . 1 . 1 55 55 VAL HB H 1 1.95 0 . 1 . . . . A 691 VAL HB . 31155 1 607 . 1 . 1 55 55 VAL HG11 H 1 0.95 0 . 2 . . . . A 691 VAL HG11 . 31155 1 608 . 1 . 1 55 55 VAL HG12 H 1 0.95 0 . 2 . . . . A 691 VAL HG12 . 31155 1 609 . 1 . 1 55 55 VAL HG13 H 1 0.95 0 . 2 . . . . A 691 VAL HG13 . 31155 1 610 . 1 . 1 55 55 VAL HG21 H 1 0.783 0 . 2 . . . . A 691 VAL HG21 . 31155 1 611 . 1 . 1 55 55 VAL HG22 H 1 0.783 0 . 2 . . . . A 691 VAL HG22 . 31155 1 612 . 1 . 1 55 55 VAL HG23 H 1 0.783 0 . 2 . . . . A 691 VAL HG23 . 31155 1 613 . 1 . 1 55 55 VAL C C 13 177.361 0 . 1 . . . . A 691 VAL C . 31155 1 614 . 1 . 1 55 55 VAL CA C 13 65.626 0 . 1 . . . . A 691 VAL CA . 31155 1 615 . 1 . 1 55 55 VAL CB C 13 31.561 0 . 1 . . . . A 691 VAL CB . 31155 1 616 . 1 . 1 55 55 VAL CG1 C 13 23.809 0 . 2 . . . . A 691 VAL CG1 . 31155 1 617 . 1 . 1 55 55 VAL CG2 C 13 22.35 0 . 2 . . . . A 691 VAL CG2 . 31155 1 618 . 1 . 1 55 55 VAL N N 15 116.982 0 . 1 . . . . A 691 VAL N . 31155 1 619 . 1 . 1 56 56 ILE H H 1 8.19 0 . 1 . . . . A 692 ILE H . 31155 1 620 . 1 . 1 56 56 ILE HA H 1 3.485 0 . 1 . . . . A 692 ILE HA . 31155 1 621 . 1 . 1 56 56 ILE HB H 1 1.936 0 . 1 . . . . A 692 ILE HB . 31155 1 622 . 1 . 1 56 56 ILE HG12 H 1 0.969 0 . 2 . . . . A 692 ILE HG12 . 31155 1 623 . 1 . 1 56 56 ILE HG13 H 1 0.969 0 . 2 . . . . A 692 ILE HG13 . 31155 1 624 . 1 . 1 56 56 ILE HG21 H 1 0.824 0 . 1 . . . . A 692 ILE HG21 . 31155 1 625 . 1 . 1 56 56 ILE HG22 H 1 0.824 0 . 1 . . . . A 692 ILE HG22 . 31155 1 626 . 1 . 1 56 56 ILE HG23 H 1 0.824 0 . 1 . . . . A 692 ILE HG23 . 31155 1 627 . 1 . 1 56 56 ILE HD11 H 1 0.653 0 . 1 . . . . A 692 ILE HD11 . 31155 1 628 . 1 . 1 56 56 ILE HD12 H 1 0.653 0 . 1 . . . . A 692 ILE HD12 . 31155 1 629 . 1 . 1 56 56 ILE HD13 H 1 0.653 0 . 1 . . . . A 692 ILE HD13 . 31155 1 630 . 1 . 1 56 56 ILE C C 13 177.581 0 . 1 . . . . A 692 ILE C . 31155 1 631 . 1 . 1 56 56 ILE CA C 13 65.132 0 . 1 . . . . A 692 ILE CA . 31155 1 632 . 1 . 1 56 56 ILE CB C 13 37.151 0 . 1 . . . . A 692 ILE CB . 31155 1 633 . 1 . 1 56 56 ILE CG1 C 13 29.364 0 . 1 . . . . A 692 ILE CG1 . 31155 1 634 . 1 . 1 56 56 ILE CG2 C 13 17.382 0 . 1 . . . . A 692 ILE CG2 . 31155 1 635 . 1 . 1 56 56 ILE CD1 C 13 13.18 0 . 1 . . . . A 692 ILE CD1 . 31155 1 636 . 1 . 1 56 56 ILE N N 15 119.761 0 . 1 . . . . A 692 ILE N . 31155 1 637 . 1 . 1 57 57 GLU H H 1 7.999 0 . 1 . . . . A 693 GLU H . 31155 1 638 . 1 . 1 57 57 GLU HA H 1 4.173 0 . 1 . . . . A 693 GLU HA . 31155 1 639 . 1 . 1 57 57 GLU HB2 H 1 2.038 0 . 2 . . . . A 693 GLU HB2 . 31155 1 640 . 1 . 1 57 57 GLU HB3 H 1 2.019 0 . 2 . . . . A 693 GLU HB3 . 31155 1 641 . 1 . 1 57 57 GLU HG2 H 1 2.279 0 . 2 . . . . A 693 GLU HG2 . 31155 1 642 . 1 . 1 57 57 GLU HG3 H 1 2.254 0 . 2 . . . . A 693 GLU HG3 . 31155 1 643 . 1 . 1 57 57 GLU C C 13 179.089 0 . 1 . . . . A 693 GLU C . 31155 1 644 . 1 . 1 57 57 GLU CA C 13 58.411 0 . 1 . . . . A 693 GLU CA . 31155 1 645 . 1 . 1 57 57 GLU CB C 13 29.602 0.001 . 1 . . . . A 693 GLU CB . 31155 1 646 . 1 . 1 57 57 GLU CG C 13 36.74 0.002 . 1 . . . . A 693 GLU CG . 31155 1 647 . 1 . 1 57 57 GLU N N 15 117.677 0 . 1 . . . . A 693 GLU N . 31155 1 648 . 1 . 1 58 58 LEU H H 1 8.169 0 . 1 . . . . A 694 LEU H . 31155 1 649 . 1 . 1 58 58 LEU HA H 1 3.883 0 . 1 . . . . A 694 LEU HA . 31155 1 650 . 1 . 1 58 58 LEU HB2 H 1 1.971 0 . 2 . . . . A 694 LEU HB2 . 31155 1 651 . 1 . 1 58 58 LEU HB3 H 1 1.527 0 . 2 . . . . A 694 LEU HB3 . 31155 1 652 . 1 . 1 58 58 LEU HD11 H 1 0.711 0 . 2 . . . . A 694 LEU HD11 . 31155 1 653 . 1 . 1 58 58 LEU HD12 H 1 0.711 0 . 2 . . . . A 694 LEU HD12 . 31155 1 654 . 1 . 1 58 58 LEU HD13 H 1 0.711 0 . 2 . . . . A 694 LEU HD13 . 31155 1 655 . 1 . 1 58 58 LEU HD21 H 1 0.816 0 . 2 . . . . A 694 LEU HD21 . 31155 1 656 . 1 . 1 58 58 LEU HD22 H 1 0.816 0 . 2 . . . . A 694 LEU HD22 . 31155 1 657 . 1 . 1 58 58 LEU HD23 H 1 0.816 0 . 2 . . . . A 694 LEU HD23 . 31155 1 658 . 1 . 1 58 58 LEU C C 13 178.021 0 . 1 . . . . A 694 LEU C . 31155 1 659 . 1 . 1 58 58 LEU CA C 13 57.759 0 . 1 . . . . A 694 LEU CA . 31155 1 660 . 1 . 1 58 58 LEU CB C 13 41.719 0.002 . 1 . . . . A 694 LEU CB . 31155 1 661 . 1 . 1 58 58 LEU CD1 C 13 24.478 0 . 2 . . . . A 694 LEU CD1 . 31155 1 662 . 1 . 1 58 58 LEU CD2 C 13 24.82 0 . 2 . . . . A 694 LEU CD2 . 31155 1 663 . 1 . 1 58 58 LEU N N 15 122.308 0 . 1 . . . . A 694 LEU N . 31155 1 664 . 1 . 1 59 59 VAL H H 1 8.13 0 . 1 . . . . A 695 VAL H . 31155 1 665 . 1 . 1 59 59 VAL HA H 1 3.624 0 . 1 . . . . A 695 VAL HA . 31155 1 666 . 1 . 1 59 59 VAL HB H 1 2.03 0 . 1 . . . . A 695 VAL HB . 31155 1 667 . 1 . 1 59 59 VAL HG11 H 1 0.884 0 . 2 . . . . A 695 VAL HG11 . 31155 1 668 . 1 . 1 59 59 VAL HG12 H 1 0.884 0 . 2 . . . . A 695 VAL HG12 . 31155 1 669 . 1 . 1 59 59 VAL HG13 H 1 0.884 0 . 2 . . . . A 695 VAL HG13 . 31155 1 670 . 1 . 1 59 59 VAL HG21 H 1 0.922 0 . 2 . . . . A 695 VAL HG21 . 31155 1 671 . 1 . 1 59 59 VAL HG22 H 1 0.922 0 . 2 . . . . A 695 VAL HG22 . 31155 1 672 . 1 . 1 59 59 VAL HG23 H 1 0.922 0 . 2 . . . . A 695 VAL HG23 . 31155 1 673 . 1 . 1 59 59 VAL CA C 13 66.187 0 . 1 . . . . A 695 VAL CA . 31155 1 674 . 1 . 1 59 59 VAL CB C 13 32.107 0 . 1 . . . . A 695 VAL CB . 31155 1 675 . 1 . 1 59 59 VAL CG1 C 13 21.394 0 . 2 . . . . A 695 VAL CG1 . 31155 1 676 . 1 . 1 59 59 VAL CG2 C 13 20.874 0 . 2 . . . . A 695 VAL CG2 . 31155 1 677 . 1 . 1 59 59 VAL N N 15 116.751 0 . 1 . . . . A 695 VAL N . 31155 1 678 . 1 . 1 60 60 ASP H H 1 8.486 0 . 1 . . . . A 696 ASP H . 31155 1 679 . 1 . 1 60 60 ASP HA H 1 4.575 0 . 1 . . . . A 696 ASP HA . 31155 1 680 . 1 . 1 60 60 ASP HB2 H 1 2.699 0 . 2 . . . . A 696 ASP HB2 . 31155 1 681 . 1 . 1 60 60 ASP HB3 H 1 2.622 0 . 2 . . . . A 696 ASP HB3 . 31155 1 682 . 1 . 1 60 60 ASP C C 13 175.852 0 . 1 . . . . A 696 ASP C . 31155 1 683 . 1 . 1 60 60 ASP CA C 13 54.393 0 . 1 . . . . A 696 ASP CA . 31155 1 684 . 1 . 1 60 60 ASP CB C 13 41.606 0 . 1 . . . . A 696 ASP CB . 31155 1 685 . 1 . 1 60 60 ASP N N 15 119.162 0 . 1 . . . . A 696 ASP N . 31155 1 686 . 1 . 1 61 61 LYS H H 1 8.052 0 . 1 . . . . A 697 LYS H . 31155 1 687 . 1 . 1 61 61 LYS HA H 1 4.281 0 . 1 . . . . A 697 LYS HA . 31155 1 688 . 1 . 1 61 61 LYS HB2 H 1 1.834 0 . 2 . . . . A 697 LYS HB2 . 31155 1 689 . 1 . 1 61 61 LYS HB3 H 1 1.761 0 . 2 . . . . A 697 LYS HB3 . 31155 1 690 . 1 . 1 61 61 LYS HG2 H 1 1.406 0 . 2 . . . . A 697 LYS HG2 . 31155 1 691 . 1 . 1 61 61 LYS HG3 H 1 1.333 0 . 2 . . . . A 697 LYS HG3 . 31155 1 692 . 1 . 1 61 61 LYS HD2 H 1 1.638 0 . 2 . . . . A 697 LYS HD2 . 31155 1 693 . 1 . 1 61 61 LYS HD3 H 1 1.481 0 . 2 . . . . A 697 LYS HD3 . 31155 1 694 . 1 . 1 61 61 LYS HE2 H 1 2.96 0 . 2 . . . . A 697 LYS HE2 . 31155 1 695 . 1 . 1 61 61 LYS HE3 H 1 2.96 0 . 2 . . . . A 697 LYS HE3 . 31155 1 696 . 1 . 1 61 61 LYS C C 13 176.324 0 . 1 . . . . A 697 LYS C . 31155 1 697 . 1 . 1 61 61 LYS CA C 13 56.095 0 . 1 . . . . A 697 LYS CA . 31155 1 698 . 1 . 1 61 61 LYS CB C 13 33.054 0.003 . 1 . . . . A 697 LYS CB . 31155 1 699 . 1 . 1 61 61 LYS CG C 13 24.619 0.012 . 1 . . . . A 697 LYS CG . 31155 1 700 . 1 . 1 61 61 LYS CD C 13 29.084 0 . 1 . . . . A 697 LYS CD . 31155 1 701 . 1 . 1 61 61 LYS CE C 13 41.969 0 . 1 . . . . A 697 LYS CE . 31155 1 702 . 1 . 1 61 61 LYS N N 15 121.567 0 . 1 . . . . A 697 LYS N . 31155 1 703 . 1 . 1 62 62 GLU H H 1 8.434 0 . 1 . . . . A 698 GLU H . 31155 1 704 . 1 . 1 62 62 GLU HA H 1 4.275 0 . 1 . . . . A 698 GLU HA . 31155 1 705 . 1 . 1 62 62 GLU HB2 H 1 2.006 0 . 2 . . . . A 698 GLU HB2 . 31155 1 706 . 1 . 1 62 62 GLU HB3 H 1 1.874 0 . 2 . . . . A 698 GLU HB3 . 31155 1 707 . 1 . 1 62 62 GLU HG2 H 1 2.229 0 . 2 . . . . A 698 GLU HG2 . 31155 1 708 . 1 . 1 62 62 GLU HG3 H 1 2.205 0 . 2 . . . . A 698 GLU HG3 . 31155 1 709 . 1 . 1 62 62 GLU C C 13 175.192 0 . 1 . . . . A 698 GLU C . 31155 1 710 . 1 . 1 62 62 GLU CA C 13 56.446 0 . 1 . . . . A 698 GLU CA . 31155 1 711 . 1 . 1 62 62 GLU CB C 13 30.368 0.013 . 1 . . . . A 698 GLU CB . 31155 1 712 . 1 . 1 62 62 GLU CG C 13 36.058 0.025 . 1 . . . . A 698 GLU CG . 31155 1 713 . 1 . 1 62 62 GLU N N 15 123.23 0 . 1 . . . . A 698 GLU N . 31155 1 714 . 1 . 1 63 63 ASP H H 1 8.042 0 . 1 . . . . A 699 ASP H . 31155 1 715 . 1 . 1 63 63 ASP HA H 1 4.344 0 . 1 . . . . A 699 ASP HA . 31155 1 716 . 1 . 1 63 63 ASP HB2 H 1 2.585 0 . 2 . . . . A 699 ASP HB2 . 31155 1 717 . 1 . 1 63 63 ASP HB3 H 1 2.559 0 . 2 . . . . A 699 ASP HB3 . 31155 1 718 . 1 . 1 63 63 ASP CA C 13 55.468 0 . 1 . . . . A 699 ASP CA . 31155 1 719 . 1 . 1 63 63 ASP CB C 13 42.149 0 . 1 . . . . A 699 ASP CB . 31155 1 720 . 1 . 1 63 63 ASP N N 15 127.541 0 . 1 . . . . A 699 ASP N . 31155 1 stop_ save_