data_26971 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26971 _Entry.Title ; Chemical shifts of Lc-LTP2 in complex with DHPC ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-12-14 _Entry.Accession_date 2016-12-14 _Entry.Last_release_date 2016-12-15 _Entry.Original_release_date 2016-12-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Konstantin Mineev . S. . . 26971 2 Shenkarev Zakhar . O. . . 26971 3 Arseniev Alexander . S. . . 26971 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 26971 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26971 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 362 26971 '15N chemical shifts' 97 26971 '1H chemical shifts' 615 26971 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 . . 2017-04-26 . original BMRB . 26971 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26970 'Lc-LTP2 in complex with DMPG' 26971 BMRB 34036 'Spatial structure of the lentil lipid transfer protein in complex with anionic lysolipid LPPG' 26971 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26971 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acs.biochem.6b01079 _Citation.PubMed_ID 28266846 _Citation.Full_citation . _Citation.Title ; Ligand Binding Properties of the Lentil Lipid Transfer Protein: Molecular Insight into the Possible Mechanism of Lipid Uptake ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 56 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1785 _Citation.Page_last 1796 _Citation.Year 2017 _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 Zakhar Shenkarev Z. O. . . 26971 1 2 Daria Melnikova D. N. . . 26971 1 3 Ekaterina Finkina E. I. . . 26971 1 4 Stanislav Sukhanov S. V. . . 26971 1 5 Ivan Boldyrev I. A. . . 26971 1 6 Albina Gizatullina A. K. . . 26971 1 7 Konstantin Mineev K. S. . . 26971 1 8 Alexander Arseniev A. S. . . 26971 1 9 Tatiana Ovchinnikova T. V. . . 26971 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26971 _Assembly.ID 1 _Assembly.Name lc-ltp2/DHPC _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'Lc-LTP2 in complex with DHPC' _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 Ltp2 1 $Ltp2 A . yes native no no . . . 26971 1 2 DHPC 2 $entity_HXG B . no native no no . . . 26971 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ltp2 _Entity.Sf_category entity _Entity.Sf_framecode Ltp2 _Entity.Entry_ID 26971 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ltp2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AISCGAVTSDLSPCLTYLTG GPGPSPQCCGGVKKLLAAAN TTPDRQAACNCLKSAAGSIT KLNTNNAAALPGKCGVNIPY KISTTTNCNTVKF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 93 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes UNP A0AT29 . . . . . . . . . . . . . . . . 26971 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Lipid tramsfer protein' 26971 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 . ALA . 26971 1 2 . ILE . 26971 1 3 . SER . 26971 1 4 . CYS . 26971 1 5 . GLY . 26971 1 6 . ALA . 26971 1 7 . VAL . 26971 1 8 . THR . 26971 1 9 . SER . 26971 1 10 . ASP . 26971 1 11 . LEU . 26971 1 12 . SER . 26971 1 13 . PRO . 26971 1 14 . CYS . 26971 1 15 . LEU . 26971 1 16 . THR . 26971 1 17 . TYR . 26971 1 18 . LEU . 26971 1 19 . THR . 26971 1 20 . GLY . 26971 1 21 . GLY . 26971 1 22 . PRO . 26971 1 23 . GLY . 26971 1 24 . PRO . 26971 1 25 . SER . 26971 1 26 . PRO . 26971 1 27 . GLN . 26971 1 28 . CYS . 26971 1 29 . CYS . 26971 1 30 . GLY . 26971 1 31 . GLY . 26971 1 32 . VAL . 26971 1 33 . LYS . 26971 1 34 . LYS . 26971 1 35 . LEU . 26971 1 36 . LEU . 26971 1 37 . ALA . 26971 1 38 . ALA . 26971 1 39 . ALA . 26971 1 40 . ASN . 26971 1 41 . THR . 26971 1 42 . THR . 26971 1 43 . PRO . 26971 1 44 . ASP . 26971 1 45 . ARG . 26971 1 46 . GLN . 26971 1 47 . ALA . 26971 1 48 . ALA . 26971 1 49 . CYS . 26971 1 50 . ASN . 26971 1 51 . CYS . 26971 1 52 . LEU . 26971 1 53 . LYS . 26971 1 54 . SER . 26971 1 55 . ALA . 26971 1 56 . ALA . 26971 1 57 . GLY . 26971 1 58 . SER . 26971 1 59 . ILE . 26971 1 60 . THR . 26971 1 61 . LYS . 26971 1 62 . LEU . 26971 1 63 . ASN . 26971 1 64 . THR . 26971 1 65 . ASN . 26971 1 66 . ASN . 26971 1 67 . ALA . 26971 1 68 . ALA . 26971 1 69 . ALA . 26971 1 70 . LEU . 26971 1 71 . PRO . 26971 1 72 . GLY . 26971 1 73 . LYS . 26971 1 74 . CYS . 26971 1 75 . GLY . 26971 1 76 . VAL . 26971 1 77 . ASN . 26971 1 78 . ILE . 26971 1 79 . PRO . 26971 1 80 . TYR . 26971 1 81 . LYS . 26971 1 82 . ILE . 26971 1 83 . SER . 26971 1 84 . THR . 26971 1 85 . THR . 26971 1 86 . THR . 26971 1 87 . ASN . 26971 1 88 . CYS . 26971 1 89 . ASN . 26971 1 90 . THR . 26971 1 91 . VAL . 26971 1 92 . LYS . 26971 1 93 . PHE . 26971 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 . ALA 1 1 26971 1 . ILE 2 2 26971 1 . SER 3 3 26971 1 . CYS 4 4 26971 1 . GLY 5 5 26971 1 . ALA 6 6 26971 1 . VAL 7 7 26971 1 . THR 8 8 26971 1 . SER 9 9 26971 1 . ASP 10 10 26971 1 . LEU 11 11 26971 1 . SER 12 12 26971 1 . PRO 13 13 26971 1 . CYS 14 14 26971 1 . LEU 15 15 26971 1 . THR 16 16 26971 1 . TYR 17 17 26971 1 . LEU 18 18 26971 1 . THR 19 19 26971 1 . GLY 20 20 26971 1 . GLY 21 21 26971 1 . PRO 22 22 26971 1 . GLY 23 23 26971 1 . PRO 24 24 26971 1 . SER 25 25 26971 1 . PRO 26 26 26971 1 . GLN 27 27 26971 1 . CYS 28 28 26971 1 . CYS 29 29 26971 1 . GLY 30 30 26971 1 . GLY 31 31 26971 1 . VAL 32 32 26971 1 . LYS 33 33 26971 1 . LYS 34 34 26971 1 . LEU 35 35 26971 1 . LEU 36 36 26971 1 . ALA 37 37 26971 1 . ALA 38 38 26971 1 . ALA 39 39 26971 1 . ASN 40 40 26971 1 . THR 41 41 26971 1 . THR 42 42 26971 1 . PRO 43 43 26971 1 . ASP 44 44 26971 1 . ARG 45 45 26971 1 . GLN 46 46 26971 1 . ALA 47 47 26971 1 . ALA 48 48 26971 1 . CYS 49 49 26971 1 . ASN 50 50 26971 1 . CYS 51 51 26971 1 . LEU 52 52 26971 1 . LYS 53 53 26971 1 . SER 54 54 26971 1 . ALA 55 55 26971 1 . ALA 56 56 26971 1 . GLY 57 57 26971 1 . SER 58 58 26971 1 . ILE 59 59 26971 1 . THR 60 60 26971 1 . LYS 61 61 26971 1 . LEU 62 62 26971 1 . ASN 63 63 26971 1 . THR 64 64 26971 1 . ASN 65 65 26971 1 . ASN 66 66 26971 1 . ALA 67 67 26971 1 . ALA 68 68 26971 1 . ALA 69 69 26971 1 . LEU 70 70 26971 1 . PRO 71 71 26971 1 . GLY 72 72 26971 1 . LYS 73 73 26971 1 . CYS 74 74 26971 1 . GLY 75 75 26971 1 . VAL 76 76 26971 1 . ASN 77 77 26971 1 . ILE 78 78 26971 1 . PRO 79 79 26971 1 . TYR 80 80 26971 1 . LYS 81 81 26971 1 . ILE 82 82 26971 1 . SER 83 83 26971 1 . THR 84 84 26971 1 . THR 85 85 26971 1 . THR 86 86 26971 1 . ASN 87 87 26971 1 . CYS 88 88 26971 1 . ASN 89 89 26971 1 . THR 90 90 26971 1 . VAL 91 91 26971 1 . LYS 92 92 26971 1 . PHE 93 93 26971 1 stop_ save_ save_entity_HXG _Entity.Sf_category entity _Entity.Sf_framecode entity_HXG _Entity.Entry_ID 26971 _Entity.ID 2 _Entity.BMRB_code HXG _Entity.Name 1,2-dihexanoyl-sn-glycero-3-phosphocholine _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 HXG _Entity.Nonpolymer_comp_label $chem_comp_HXG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 454.515 _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 1,2-dihexanoyl-sn-glycero-3-phosphocholine BMRB 26971 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 1,2-dihexanoyl-sn-glycero-3-phosphocholine BMRB 26971 2 HXG 'Three letter code' 26971 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 HXG $chem_comp_HXG 26971 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 26971 _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 $Ltp2 . 3864 organism . 'lens culinaris' lentil . . Eukaryota Viridiplantae lens culinaris . . . . . . . . . . . . . 26971 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 26971 _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 $Ltp2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . BL21 . . . 26971 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HXG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HXG _Chem_comp.Entry_ID 26971 _Chem_comp.ID HXG _Chem_comp.Provenance PDB _Chem_comp.Name 1,2-dihexanoyl-sn-glycero-3-phosphocholine _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HXG _Chem_comp.PDB_code HXG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-02-27 _Chem_comp.Modified_date 2015-02-27 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HXG _Chem_comp.Number_atoms_all 71 _Chem_comp.Number_atoms_nh 30 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1/t18-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms '(4R,7R)-7-(hexanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentadecan-1-aminium 4-oxide' _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C20 H41 N O8 P' _Chem_comp.Formula_weight 454.515 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 4TSO _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 CCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC SMILES 'OpenEye OEToolkits' 1.9.2 26971 HXG CCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC SMILES_CANONICAL 'OpenEye OEToolkits' 1.9.2 26971 HXG CCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC SMILES_CANONICAL CACTVS 3.385 26971 HXG CCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC SMILES CACTVS 3.385 26971 HXG DVZARZBAWHITHR-GOSISDBHSA-O InChIKey InChI 1.03 26971 HXG ; InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1/t18-/m1/s1 ; InChI InChI 1.03 26971 HXG O=C(OCC(OC(=O)CCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCC SMILES ACDLabs 12.01 26971 HXG 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 '(4R,7R)-7-(hexanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentadecan-1-aminium 4-oxide' 'SYSTEMATIC NAME' ACDLabs 12.01 26971 HXG 2-[[(2R)-2,3-di(hexanoyloxy)propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.9.2 26971 HXG 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 CAA CAA CAA C1 . C . . N 0 . . . 1 no no . . . . -88.018 . 78.553 . 51.942 . 10.304 -0.944 0.670 1 . 26971 HXG CAJ CAJ CAJ C2 . C . . N 0 . . . 1 no no . . . . -86.575 . 78.097 . 51.947 . 9.066 -1.702 0.187 2 . 26971 HXG CAL CAL CAL C3 . C . . N 0 . . . 1 no no . . . . -85.686 . 79.318 . 51.745 . 7.809 -0.907 0.548 3 . 26971 HXG CAN CAN CAN C4 . C . . N 0 . . . 1 no no . . . . -84.259 . 78.895 . 51.337 . 6.571 -1.665 0.065 4 . 26971 HXG CAQ CAQ CAQ C5 . C . . N 0 . . . 1 no no . . . . -83.198 . 79.520 . 52.274 . 5.314 -0.871 0.425 5 . 26971 HXG CAZ CAZ CAZ C6 . C . . N 0 . . . 1 no no . . . . -81.986 . 80.110 . 51.520 . 4.094 -1.617 -0.051 6 . 26971 HXG OAF OAF OAF O1 . O . . N 0 . . . 1 no no . . . . -82.126 . 80.551 . 50.381 . 4.218 -2.676 -0.620 7 . 26971 HXG OAV OAV OAV O2 . O . . N 0 . . . 1 no no . . . . -80.782 . 80.150 . 52.206 . 2.871 -1.106 0.158 8 . 26971 HXG CAT CAT CAT C7 . C . . N 0 . . . 1 no no . . . . -80.904 . 80.579 . 53.591 . 1.742 -1.879 -0.328 9 . 26971 HXG CBB CBB CBB C8 . C . . R 0 . . . 1 no no . . . . -79.629 . 81.237 . 54.170 . 0.441 -1.143 -0.001 10 . 26971 HXG OAY OAY OAY O3 . O . . N 0 . . . 1 no no . . . . -80.060 . 82.149 . 55.192 . 0.395 0.108 -0.737 11 . 26971 HXG CBA CBA CBA C9 . C . . N 0 . . . 1 no no . . . . -80.401 . 81.598 . 56.408 . 0.918 1.188 -0.137 12 . 26971 HXG OAG OAG OAG O4 . O . . N 0 . . . 1 no no . . . . -80.893 . 80.482 . 56.555 . 1.399 1.092 0.968 13 . 26971 HXG CAR CAR CAR C10 . C . . N 0 . . . 1 no no . . . . -80.020 . 82.440 . 57.606 . 0.906 2.521 -0.840 14 . 26971 HXG CAO CAO CAO C11 . C . . N 0 . . . 1 no no . . . . -81.009 . 82.229 . 58.750 . 1.558 3.576 0.056 15 . 26971 HXG CAM CAM CAM C12 . C . . N 0 . . . 1 no no . . . . -82.423 . 82.034 . 58.205 . 1.546 4.929 -0.658 16 . 26971 HXG CAK CAK CAK C13 . C . . N 0 . . . 1 no no . . . . -83.301 . 82.337 . 59.406 . 2.198 5.984 0.238 17 . 26971 HXG CAB CAB CAB C14 . C . . N 0 . . . 1 no no . . . . -84.693 . 81.798 . 59.048 . 2.186 7.338 -0.475 18 . 26971 HXG CAU CAU CAU C15 . C . . N 0 . . . 1 no no . . . . -78.666 . 80.222 . 54.778 . -0.752 -2.014 -0.400 19 . 26971 HXG OAX OAX OAX O5 . O . . N 0 . . . 1 no no . . . . -77.481 . 80.287 . 53.979 . -1.964 -1.378 0.011 20 . 26971 HXG PBD PBD PBD P1 . P . . N 0 . . . 1 no no . . . . -75.935 . 80.402 . 54.590 . -3.420 -2.015 -0.248 21 . 26971 HXG OAI OAI OAI O6 . O . . N 0 . . . 1 no no . . . . -75.446 . 78.921 . 54.930 . -3.469 -3.381 0.321 22 . 26971 HXG OAH OAH OAH O7 . O . . N 0 . . . 1 no no . . . . -75.835 . 81.312 . 55.773 . -3.703 -2.083 -1.832 23 . 26971 HXG OAW OAW OAW O8 . O . . N 0 . . . 1 no no . . . . -75.082 . 80.879 . 53.270 . -4.540 -1.099 0.458 24 . 26971 HXG CAP CAP CAP C16 . C . . N 0 . . . 1 no no . . . . -74.412 . 79.880 . 52.561 . -5.924 -1.454 0.498 25 . 26971 HXG CAS CAS CAS C17 . C . . N 0 . . . 1 no no . . . . -73.337 . 80.571 . 51.747 . -6.707 -0.369 1.240 26 . 26971 HXG NBC NBC NBC N1 . N . . N 1 . . . 1 no no . . . . -72.119 . 80.745 . 52.601 . -6.680 0.875 0.460 27 . 26971 HXG CAD CAD CAD C18 . C . . N 0 . . . 1 no no . . . . -71.642 . 79.450 . 53.151 . -7.169 0.611 -0.900 28 . 26971 HXG CAE CAE CAE C19 . C . . N 0 . . . 1 no no . . . . -72.373 . 81.692 . 53.716 . -7.541 1.876 1.104 29 . 26971 HXG CAC CAC CAC C20 . C . . N 0 . . . 1 no no . . . . -71.034 . 81.283 . 51.754 . -5.303 1.382 0.395 30 . 26971 HXG H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -88.678 . 77.685 . 52.087 . 10.253 -0.816 1.752 31 . 26971 HXG H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -88.177 . 79.274 . 52.757 . 11.200 -1.510 0.414 32 . 26971 HXG H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -88.248 . 79.032 . 50.979 . 10.342 0.034 0.190 33 . 26971 HXG H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -86.410 . 77.378 . 51.131 . 9.117 -1.829 -0.894 34 . 26971 HXG H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -86.339 . 77.620 . 52.910 . 9.028 -2.679 0.667 35 . 26971 HXG H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -85.638 . 79.889 . 52.684 . 7.758 -0.780 1.629 36 . 26971 HXG H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -86.115 . 79.950 . 50.953 . 7.847 0.071 0.068 37 . 26971 HXG H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -84.182 . 77.799 . 51.389 . 6.622 -1.793 -1.017 38 . 26971 HXG H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . -84.067 . 79.228 . 50.306 . 6.533 -2.643 0.545 39 . 26971 HXG H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . -83.675 . 80.325 . 52.853 . 5.262 -0.743 1.507 40 . 26971 HXG H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . -82.836 . 78.740 . 52.960 . 5.352 0.107 -0.055 41 . 26971 HXG H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . -81.726 . 81.307 . 53.655 . 1.826 -2.007 -1.407 42 . 26971 HXG H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . -81.146 . 79.698 . 54.204 . 1.737 -2.857 0.154 43 . 26971 HXG H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . -79.115 . 81.782 . 53.365 . 0.399 -0.937 1.069 44 . 26971 HXG H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . -79.012 . 82.154 . 57.942 . 1.462 2.444 -1.774 45 . 26971 HXG H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . -80.023 . 83.501 . 57.317 . -0.123 2.811 -1.052 46 . 26971 HXG H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . -80.715 . 81.337 . 59.323 . 1.003 3.653 0.991 47 . 26971 HXG H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . -80.993 . 83.109 . 59.409 . 2.588 3.286 0.269 48 . 26971 HXG H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . -82.628 . 82.732 . 57.380 . 2.102 4.852 -1.592 49 . 26971 HXG H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . -82.573 . 81.001 . 57.857 . 0.517 5.219 -0.870 50 . 26971 HXG H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . -82.913 . 81.832 . 60.303 . 1.643 6.061 1.173 51 . 26971 HXG H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . -83.344 . 83.421 . 59.586 . 3.228 5.695 0.451 52 . 26971 HXG H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . -85.385 . 81.986 . 59.882 . 2.651 8.089 0.163 53 . 26971 HXG H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . -85.061 . 82.306 . 58.144 . 2.742 7.260 -1.410 54 . 26971 HXG H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . -84.630 . 80.716 . 58.861 . 1.157 7.627 -0.688 55 . 26971 HXG H26 H26 H26 H26 . H . . N 0 . . . 1 no no . . . . -79.099 . 79.212 . 54.740 . -0.760 -2.146 -1.482 56 . 26971 HXG H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . -78.440 . 80.485 . 55.822 . -0.670 -2.987 0.085 57 . 26971 HXG H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . -75.494 . 80.829 . 56.517 . -3.686 -1.222 -2.272 58 . 26971 HXG H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . -75.112 . 79.353 . 51.896 . -6.305 -1.546 -0.519 59 . 26971 HXG H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . -73.957 . 79.161 . 53.258 . -6.040 -2.405 1.017 60 . 26971 HXG H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . -73.088 . 79.958 . 50.868 . -7.740 -0.693 1.372 61 . 26971 HXG H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . -73.700 . 81.555 . 51.416 . -6.253 -0.196 2.216 62 . 26971 HXG H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . -70.749 . 79.621 . 53.770 . -8.191 0.234 -0.852 63 . 26971 HXG H34 H34 H34 H34 . H . . N 0 . . . 1 no no . . . . -72.434 . 78.999 . 53.767 . -7.149 1.534 -1.479 64 . 26971 HXG H35 H35 H35 H35 . H . . N 0 . . . 1 no no . . . . -71.390 . 78.771 . 52.323 . -6.530 -0.132 -1.378 65 . 26971 HXG H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . -71.462 . 81.798 . 54.323 . -7.178 2.072 2.113 66 . 26971 HXG H37 H37 H37 H37 . H . . N 0 . . . 1 no no . . . . -72.657 . 82.673 . 53.307 . -7.521 2.799 0.525 67 . 26971 HXG H38 H38 H38 H38 . H . . N 0 . . . 1 no no . . . . -73.189 . 81.307 . 54.345 . -8.563 1.499 1.152 68 . 26971 HXG H39 H39 H39 H39 . H . . N 0 . . . 1 no no . . . . -70.127 . 81.419 . 52.362 . -4.708 0.736 -0.250 69 . 26971 HXG H40 H40 H40 H40 . H . . N 0 . . . 1 no no . . . . -70.824 . 80.579 . 50.936 . -5.307 2.395 -0.009 70 . 26971 HXG H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . -71.343 . 82.252 . 51.334 . -4.872 1.393 1.396 71 . 26971 HXG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB OAF CAZ no N 1 . 26971 HXG 2 . SING CAN CAL no N 2 . 26971 HXG 3 . SING CAN CAQ no N 3 . 26971 HXG 4 . SING CAZ OAV no N 4 . 26971 HXG 5 . SING CAZ CAQ no N 5 . 26971 HXG 6 . SING CAL CAJ no N 6 . 26971 HXG 7 . SING CAS CAP no N 7 . 26971 HXG 8 . SING CAS NBC no N 8 . 26971 HXG 9 . SING CAC NBC no N 9 . 26971 HXG 10 . SING CAA CAJ no N 10 . 26971 HXG 11 . SING OAV CAT no N 11 . 26971 HXG 12 . SING CAP OAW no N 12 . 26971 HXG 13 . SING NBC CAD no N 13 . 26971 HXG 14 . SING NBC CAE no N 14 . 26971 HXG 15 . SING OAW PBD no N 15 . 26971 HXG 16 . SING CAT CBB no N 16 . 26971 HXG 17 . SING OAX PBD no N 17 . 26971 HXG 18 . SING OAX CAU no N 18 . 26971 HXG 19 . SING CBB CAU no N 19 . 26971 HXG 20 . SING CBB OAY no N 20 . 26971 HXG 21 . DOUB PBD OAI no N 21 . 26971 HXG 22 . SING PBD OAH no N 22 . 26971 HXG 23 . SING OAY CBA no N 23 . 26971 HXG 24 . DOUB CBA OAG no N 24 . 26971 HXG 25 . SING CBA CAR no N 25 . 26971 HXG 26 . SING CAR CAO no N 26 . 26971 HXG 27 . SING CAM CAO no N 27 . 26971 HXG 28 . SING CAM CAK no N 28 . 26971 HXG 29 . SING CAB CAK no N 29 . 26971 HXG 30 . SING CAA H1 no N 30 . 26971 HXG 31 . SING CAA H2 no N 31 . 26971 HXG 32 . SING CAA H3 no N 32 . 26971 HXG 33 . SING CAJ H4 no N 33 . 26971 HXG 34 . SING CAJ H5 no N 34 . 26971 HXG 35 . SING CAL H6 no N 35 . 26971 HXG 36 . SING CAL H7 no N 36 . 26971 HXG 37 . SING CAN H8 no N 37 . 26971 HXG 38 . SING CAN H9 no N 38 . 26971 HXG 39 . SING CAQ H10 no N 39 . 26971 HXG 40 . SING CAQ H11 no N 40 . 26971 HXG 41 . SING CAT H12 no N 41 . 26971 HXG 42 . SING CAT H13 no N 42 . 26971 HXG 43 . SING CBB H14 no N 43 . 26971 HXG 44 . SING CAR H15 no N 44 . 26971 HXG 45 . SING CAR H16 no N 45 . 26971 HXG 46 . SING CAO H17 no N 46 . 26971 HXG 47 . SING CAO H18 no N 47 . 26971 HXG 48 . SING CAM H19 no N 48 . 26971 HXG 49 . SING CAM H20 no N 49 . 26971 HXG 50 . SING CAK H21 no N 50 . 26971 HXG 51 . SING CAK H22 no N 51 . 26971 HXG 52 . SING CAB H23 no N 52 . 26971 HXG 53 . SING CAB H24 no N 53 . 26971 HXG 54 . SING CAB H25 no N 54 . 26971 HXG 55 . SING CAU H26 no N 55 . 26971 HXG 56 . SING CAU H27 no N 56 . 26971 HXG 57 . SING OAH H28 no N 57 . 26971 HXG 58 . SING CAP H29 no N 58 . 26971 HXG 59 . SING CAP H30 no N 59 . 26971 HXG 60 . SING CAS H31 no N 60 . 26971 HXG 61 . SING CAS H32 no N 61 . 26971 HXG 62 . SING CAD H33 no N 62 . 26971 HXG 63 . SING CAD H34 no N 63 . 26971 HXG 64 . SING CAD H35 no N 64 . 26971 HXG 65 . SING CAE H36 no N 65 . 26971 HXG 66 . SING CAE H37 no N 66 . 26971 HXG 67 . SING CAE H38 no N 67 . 26971 HXG 68 . SING CAC H39 no N 68 . 26971 HXG 69 . SING CAC H40 no N 69 . 26971 HXG 70 . SING CAC H41 no N 70 . 26971 HXG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26971 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 Ltp2 '[U-100% 13C; U-100% 15N]' . . 1 $Ltp2 . . 1 . . mM . . . . 26971 1 2 DMPC 'natural abundance' . . . . . . 10 . . mM . . . . 26971 1 3 DHPC 'natural abundance' . . . . . . 15 . . mM . . . . 26971 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 26971 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 26971 1 pH 5.7 . pH 26971 1 pressure 1 . atm 26971 1 temperature 303 . K 26971 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 26971 _Software.ID 1 _Software.Name CARA _Software.Version 1.9.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 26971 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26971 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_av600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode av600 _NMR_spectrometer.Entry_ID 26971 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26971 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 av600 Bruker Avance . 600 . . . 26971 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 26971 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $av600 . . . . . . . . . . . . . . . . 26971 1 2 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $av600 . . . . . . . . . . . . . . . . 26971 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26971 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 0.00 na indirect 0.251449530 . . . . . 26971 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26971 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26971 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26971 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCACB' . . . 26971 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CARA . . 26971 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.258 0.020 . 1 . . . . 1 ALA HA . 26971 1 2 . 1 1 1 1 ALA HB1 H 1 1.481 0.020 . 1 . . . . 1 ALA HB1 . 26971 1 3 . 1 1 1 1 ALA HB2 H 1 1.481 0.020 . 1 . . . . 1 ALA HB2 . 26971 1 4 . 1 1 1 1 ALA HB3 H 1 1.481 0.020 . 1 . . . . 1 ALA HB3 . 26971 1 5 . 1 1 1 1 ALA C C 13 173.005 0.400 . 1 . . . . 1 ALA C . 26971 1 6 . 1 1 1 1 ALA CA C 13 50.961 0.400 . 1 . . . . 1 ALA CA . 26971 1 7 . 1 1 1 1 ALA CB C 13 18.933 0.400 . 1 . . . . 1 ALA CB . 26971 1 8 . 1 1 2 2 ILE H H 1 8.554 0.020 . 1 . . . . 2 ILE H . 26971 1 9 . 1 1 2 2 ILE HA H 1 4.300 0.020 . 1 . . . . 2 ILE HA . 26971 1 10 . 1 1 2 2 ILE HB H 1 1.820 0.020 . 1 . . . . 2 ILE HB . 26971 1 11 . 1 1 2 2 ILE HG12 H 1 1.315 0.020 . 2 . . . . 2 ILE HG12 . 26971 1 12 . 1 1 2 2 ILE HG13 H 1 1.571 0.020 . 2 . . . . 2 ILE HG13 . 26971 1 13 . 1 1 2 2 ILE HG21 H 1 0.784 0.020 . 1 . . . . 2 ILE HG21 . 26971 1 14 . 1 1 2 2 ILE HG22 H 1 0.784 0.020 . 1 . . . . 2 ILE HG22 . 26971 1 15 . 1 1 2 2 ILE HG23 H 1 0.784 0.020 . 1 . . . . 2 ILE HG23 . 26971 1 16 . 1 1 2 2 ILE HD11 H 1 0.752 0.020 . 1 . . . . 2 ILE HD11 . 26971 1 17 . 1 1 2 2 ILE HD12 H 1 0.752 0.020 . 1 . . . . 2 ILE HD12 . 26971 1 18 . 1 1 2 2 ILE HD13 H 1 0.752 0.020 . 1 . . . . 2 ILE HD13 . 26971 1 19 . 1 1 2 2 ILE C C 13 172.670 0.400 . 1 . . . . 2 ILE C . 26971 1 20 . 1 1 2 2 ILE CA C 13 59.326 0.400 . 1 . . . . 2 ILE CA . 26971 1 21 . 1 1 2 2 ILE CB C 13 38.609 0.400 . 1 . . . . 2 ILE CB . 26971 1 22 . 1 1 2 2 ILE CG1 C 13 26.821 0.400 . 1 . . . . 2 ILE CG1 . 26971 1 23 . 1 1 2 2 ILE CG2 C 13 16.410 0.400 . 1 . . . . 2 ILE CG2 . 26971 1 24 . 1 1 2 2 ILE CD1 C 13 11.878 0.400 . 1 . . . . 2 ILE CD1 . 26971 1 25 . 1 1 2 2 ILE N N 15 121.048 0.400 . 1 . . . . 2 ILE N . 26971 1 26 . 1 1 3 3 SER H H 1 8.169 0.020 . 1 . . . . 3 SER H . 26971 1 27 . 1 1 3 3 SER HA H 1 4.761 0.020 . 1 . . . . 3 SER HA . 26971 1 28 . 1 1 3 3 SER HB2 H 1 3.966 0.020 . 2 . . . . 3 SER HB2 . 26971 1 29 . 1 1 3 3 SER HB3 H 1 4.182 0.020 . 2 . . . . 3 SER HB3 . 26971 1 30 . 1 1 3 3 SER HG H 1 4.754 0.020 . 1 . . . . 3 SER HG . 26971 1 31 . 1 1 3 3 SER CA C 13 55.357 0.400 . 1 . . . . 3 SER CA . 26971 1 32 . 1 1 3 3 SER CB C 13 64.618 0.400 . 1 . . . . 3 SER CB . 26971 1 33 . 1 1 3 3 SER N N 15 120.019 0.400 . 1 . . . . 3 SER N . 26971 1 34 . 1 1 4 4 CYS H H 1 9.383 0.020 . 1 . . . . 4 CYS H . 26971 1 35 . 1 1 4 4 CYS HA H 1 4.670 0.020 . 1 . . . . 4 CYS HA . 26971 1 36 . 1 1 4 4 CYS HB2 H 1 3.371 0.020 . 2 . . . . 4 CYS HB2 . 26971 1 37 . 1 1 4 4 CYS HB3 H 1 2.933 0.020 . 2 . . . . 4 CYS HB3 . 26971 1 38 . 1 1 4 4 CYS C C 13 177.205 0.400 . 1 . . . . 4 CYS C . 26971 1 39 . 1 1 4 4 CYS CA C 13 54.414 0.400 . 1 . . . . 4 CYS CA . 26971 1 40 . 1 1 4 4 CYS CB C 13 31.973 0.400 . 1 . . . . 4 CYS CB . 26971 1 41 . 1 1 4 4 CYS N N 15 121.676 0.400 . 1 . . . . 4 CYS N . 26971 1 42 . 1 1 5 5 GLY H H 1 8.854 0.020 . 1 . . . . 5 GLY H . 26971 1 43 . 1 1 5 5 GLY HA2 H 1 3.851 0.020 . 2 . . . . 5 GLY HA2 . 26971 1 44 . 1 1 5 5 GLY HA3 H 1 3.851 0.020 . 2 . . . . 5 GLY HA3 . 26971 1 45 . 1 1 5 5 GLY C C 13 175.290 0.400 . 1 . . . . 5 GLY C . 26971 1 46 . 1 1 5 5 GLY CA C 13 46.390 0.400 . 1 . . . . 5 GLY CA . 26971 1 47 . 1 1 5 5 GLY N N 15 110.458 0.400 . 1 . . . . 5 GLY N . 26971 1 48 . 1 1 6 6 ALA H H 1 7.583 0.020 . 1 . . . . 6 ALA H . 26971 1 49 . 1 1 6 6 ALA HA H 1 4.227 0.020 . 1 . . . . 6 ALA HA . 26971 1 50 . 1 1 6 6 ALA HB1 H 1 1.541 0.020 . 1 . . . . 6 ALA HB1 . 26971 1 51 . 1 1 6 6 ALA HB2 H 1 1.541 0.020 . 1 . . . . 6 ALA HB2 . 26971 1 52 . 1 1 6 6 ALA HB3 H 1 1.541 0.020 . 1 . . . . 6 ALA HB3 . 26971 1 53 . 1 1 6 6 ALA C C 13 178.557 0.400 . 1 . . . . 6 ALA C . 26971 1 54 . 1 1 6 6 ALA CA C 13 54.083 0.400 . 1 . . . . 6 ALA CA . 26971 1 55 . 1 1 6 6 ALA CB C 13 17.701 0.400 . 1 . . . . 6 ALA CB . 26971 1 56 . 1 1 6 6 ALA N N 15 125.246 0.400 . 1 . . . . 6 ALA N . 26971 1 57 . 1 1 7 7 VAL H H 1 7.589 0.020 . 1 . . . . 7 VAL H . 26971 1 58 . 1 1 7 7 VAL HA H 1 3.666 0.020 . 1 . . . . 7 VAL HA . 26971 1 59 . 1 1 7 7 VAL HB H 1 2.356 0.020 . 1 . . . . 7 VAL HB . 26971 1 60 . 1 1 7 7 VAL HG11 H 1 1.088 0.020 . 2 . . . . 7 VAL HG11 . 26971 1 61 . 1 1 7 7 VAL HG12 H 1 1.088 0.020 . 2 . . . . 7 VAL HG12 . 26971 1 62 . 1 1 7 7 VAL HG13 H 1 1.088 0.020 . 2 . . . . 7 VAL HG13 . 26971 1 63 . 1 1 7 7 VAL HG21 H 1 0.884 0.020 . 2 . . . . 7 VAL HG21 . 26971 1 64 . 1 1 7 7 VAL HG22 H 1 0.884 0.020 . 2 . . . . 7 VAL HG22 . 26971 1 65 . 1 1 7 7 VAL HG23 H 1 0.884 0.020 . 2 . . . . 7 VAL HG23 . 26971 1 66 . 1 1 7 7 VAL C C 13 176.762 0.400 . 1 . . . . 7 VAL C . 26971 1 67 . 1 1 7 7 VAL CA C 13 65.652 0.400 . 1 . . . . 7 VAL CA . 26971 1 68 . 1 1 7 7 VAL CB C 13 31.060 0.400 . 1 . . . . 7 VAL CB . 26971 1 69 . 1 1 7 7 VAL CG1 C 13 21.925 0.400 . 2 . . . . 7 VAL CG1 . 26971 1 70 . 1 1 7 7 VAL CG2 C 13 20.728 0.400 . 2 . . . . 7 VAL CG2 . 26971 1 71 . 1 1 7 7 VAL N N 15 117.362 0.400 . 1 . . . . 7 VAL N . 26971 1 72 . 1 1 8 8 THR H H 1 8.361 0.020 . 1 . . . . 8 THR H . 26971 1 73 . 1 1 8 8 THR HA H 1 3.724 0.020 . 1 . . . . 8 THR HA . 26971 1 74 . 1 1 8 8 THR HB H 1 4.239 0.020 . 1 . . . . 8 THR HB . 26971 1 75 . 1 1 8 8 THR HG21 H 1 1.183 0.020 . 1 . . . . 8 THR HG21 . 26971 1 76 . 1 1 8 8 THR HG22 H 1 1.183 0.020 . 1 . . . . 8 THR HG22 . 26971 1 77 . 1 1 8 8 THR HG23 H 1 1.183 0.020 . 1 . . . . 8 THR HG23 . 26971 1 78 . 1 1 8 8 THR C C 13 176.714 0.400 . 1 . . . . 8 THR C . 26971 1 79 . 1 1 8 8 THR CA C 13 65.782 0.400 . 1 . . . . 8 THR CA . 26971 1 80 . 1 1 8 8 THR CB C 13 67.538 0.400 . 1 . . . . 8 THR CB . 26971 1 81 . 1 1 8 8 THR CG2 C 13 21.278 0.400 . 1 . . . . 8 THR CG2 . 26971 1 82 . 1 1 8 8 THR N N 15 111.870 0.400 . 1 . . . . 8 THR N . 26971 1 83 . 1 1 9 9 SER H H 1 7.935 0.020 . 1 . . . . 9 SER H . 26971 1 84 . 1 1 9 9 SER HA H 1 4.261 0.020 . 1 . . . . 9 SER HA . 26971 1 85 . 1 1 9 9 SER HB2 H 1 3.974 0.020 . 2 . . . . 9 SER HB2 . 26971 1 86 . 1 1 9 9 SER HB3 H 1 4.024 0.020 . 2 . . . . 9 SER HB3 . 26971 1 87 . 1 1 9 9 SER C C 13 177.636 0.400 . 1 . . . . 9 SER C . 26971 1 88 . 1 1 9 9 SER CA C 13 61.139 0.400 . 1 . . . . 9 SER CA . 26971 1 89 . 1 1 9 9 SER CB C 13 62.180 0.400 . 1 . . . . 9 SER CB . 26971 1 90 . 1 1 9 9 SER N N 15 117.097 0.400 . 1 . . . . 9 SER N . 26971 1 91 . 1 1 10 10 ASP H H 1 8.348 0.020 . 1 . . . . 10 ASP H . 26971 1 92 . 1 1 10 10 ASP HA H 1 4.453 0.020 . 1 . . . . 10 ASP HA . 26971 1 93 . 1 1 10 10 ASP HB2 H 1 3.072 0.020 . 2 . . . . 10 ASP HB2 . 26971 1 94 . 1 1 10 10 ASP HB3 H 1 2.764 0.020 . 2 . . . . 10 ASP HB3 . 26971 1 95 . 1 1 10 10 ASP C C 13 175.829 0.400 . 1 . . . . 10 ASP C . 26971 1 96 . 1 1 10 10 ASP CA C 13 55.656 0.400 . 1 . . . . 10 ASP CA . 26971 1 97 . 1 1 10 10 ASP CB C 13 37.539 0.400 . 1 . . . . 10 ASP CB . 26971 1 98 . 1 1 10 10 ASP N N 15 121.212 0.400 . 1 . . . . 10 ASP N . 26971 1 99 . 1 1 11 11 LEU H H 1 7.537 0.020 . 1 . . . . 11 LEU H . 26971 1 100 . 1 1 11 11 LEU HA H 1 4.456 0.020 . 1 . . . . 11 LEU HA . 26971 1 101 . 1 1 11 11 LEU HB2 H 1 1.510 0.020 . 2 . . . . 11 LEU HB2 . 26971 1 102 . 1 1 11 11 LEU HB3 H 1 1.654 0.020 . 2 . . . . 11 LEU HB3 . 26971 1 103 . 1 1 11 11 LEU HG H 1 1.799 0.020 . 1 . . . . 11 LEU HG . 26971 1 104 . 1 1 11 11 LEU HD11 H 1 0.740 0.020 . 2 . . . . 11 LEU HD11 . 26971 1 105 . 1 1 11 11 LEU HD12 H 1 0.740 0.020 . 2 . . . . 11 LEU HD12 . 26971 1 106 . 1 1 11 11 LEU HD13 H 1 0.740 0.020 . 2 . . . . 11 LEU HD13 . 26971 1 107 . 1 1 11 11 LEU HD21 H 1 0.748 0.020 . 2 . . . . 11 LEU HD21 . 26971 1 108 . 1 1 11 11 LEU HD22 H 1 0.748 0.020 . 2 . . . . 11 LEU HD22 . 26971 1 109 . 1 1 11 11 LEU HD23 H 1 0.748 0.020 . 2 . . . . 11 LEU HD23 . 26971 1 110 . 1 1 11 11 LEU C C 13 177.193 0.400 . 1 . . . . 11 LEU C . 26971 1 111 . 1 1 11 11 LEU CA C 13 53.560 0.400 . 1 . . . . 11 LEU CA . 26971 1 112 . 1 1 11 11 LEU CB C 13 41.950 0.400 . 1 . . . . 11 LEU CB . 26971 1 113 . 1 1 11 11 LEU CG C 13 26.573 0.400 . 1 . . . . 11 LEU CG . 26971 1 114 . 1 1 11 11 LEU CD1 C 13 22.735 0.400 . 2 . . . . 11 LEU CD1 . 26971 1 115 . 1 1 11 11 LEU CD2 C 13 25.094 0.400 . 2 . . . . 11 LEU CD2 . 26971 1 116 . 1 1 11 11 LEU N N 15 113.471 0.400 . 1 . . . . 11 LEU N . 26971 1 117 . 1 1 12 12 SER H H 1 7.932 0.020 . 1 . . . . 12 SER H . 26971 1 118 . 1 1 12 12 SER HA H 1 4.313 0.020 . 1 . . . . 12 SER HA . 26971 1 119 . 1 1 12 12 SER HB2 H 1 4.213 0.020 . 2 . . . . 12 SER HB2 . 26971 1 120 . 1 1 12 12 SER HB3 H 1 4.213 0.020 . 2 . . . . 12 SER HB3 . 26971 1 121 . 1 1 12 12 SER CA C 13 63.372 0.400 . 1 . . . . 12 SER CA . 26971 1 122 . 1 1 12 12 SER CB C 13 61.444 0.400 . 1 . . . . 12 SER CB . 26971 1 123 . 1 1 12 12 SER N N 15 119.612 0.400 . 1 . . . . 12 SER N . 26971 1 124 . 1 1 13 13 PRO HA H 1 4.773 0.020 . 1 . . . . 13 PRO HA . 26971 1 125 . 1 1 13 13 PRO HB2 H 1 2.494 0.020 . 2 . . . . 13 PRO HB2 . 26971 1 126 . 1 1 13 13 PRO HB3 H 1 1.342 0.020 . 2 . . . . 13 PRO HB3 . 26971 1 127 . 1 1 13 13 PRO HG2 H 1 1.995 0.020 . 2 . . . . 13 PRO HG2 . 26971 1 128 . 1 1 13 13 PRO HG3 H 1 1.909 0.020 . 2 . . . . 13 PRO HG3 . 26971 1 129 . 1 1 13 13 PRO HD2 H 1 3.962 0.020 . 2 . . . . 13 PRO HD2 . 26971 1 130 . 1 1 13 13 PRO HD3 H 1 3.685 0.020 . 2 . . . . 13 PRO HD3 . 26971 1 131 . 1 1 13 13 PRO C C 13 176.882 0.400 . 1 . . . . 13 PRO C . 26971 1 132 . 1 1 13 13 PRO CA C 13 64.234 0.400 . 1 . . . . 13 PRO CA . 26971 1 133 . 1 1 13 13 PRO CB C 13 30.722 0.400 . 1 . . . . 13 PRO CB . 26971 1 134 . 1 1 13 13 PRO CG C 13 27.645 0.400 . 1 . . . . 13 PRO CG . 26971 1 135 . 1 1 13 13 PRO CD C 13 50.736 0.400 . 1 . . . . 13 PRO CD . 26971 1 136 . 1 1 14 14 CYS H H 1 8.698 0.020 . 1 . . . . 14 CYS H . 26971 1 137 . 1 1 14 14 CYS HA H 1 4.877 0.020 . 1 . . . . 14 CYS HA . 26971 1 138 . 1 1 14 14 CYS HB2 H 1 3.299 0.020 . 2 . . . . 14 CYS HB2 . 26971 1 139 . 1 1 14 14 CYS HB3 H 1 3.257 0.020 . 2 . . . . 14 CYS HB3 . 26971 1 140 . 1 1 14 14 CYS C C 13 174.943 0.400 . 1 . . . . 14 CYS C . 26971 1 141 . 1 1 14 14 CYS CA C 13 53.517 0.400 . 1 . . . . 14 CYS CA . 26971 1 142 . 1 1 14 14 CYS CB C 13 41.260 0.400 . 1 . . . . 14 CYS CB . 26971 1 143 . 1 1 14 14 CYS N N 15 113.815 0.400 . 1 . . . . 14 CYS N . 26971 1 144 . 1 1 15 15 LEU H H 1 8.070 0.020 . 1 . . . . 15 LEU H . 26971 1 145 . 1 1 15 15 LEU HA H 1 3.938 0.020 . 1 . . . . 15 LEU HA . 26971 1 146 . 1 1 15 15 LEU HB3 H 1 1.886 0.020 . 2 . . . . 15 LEU HB3 . 26971 1 147 . 1 1 15 15 LEU HG H 1 1.801 0.020 . 1 . . . . 15 LEU HG . 26971 1 148 . 1 1 15 15 LEU HD11 H 1 0.928 0.020 . 2 . . . . 15 LEU HD11 . 26971 1 149 . 1 1 15 15 LEU HD12 H 1 0.928 0.020 . 2 . . . . 15 LEU HD12 . 26971 1 150 . 1 1 15 15 LEU HD13 H 1 0.928 0.020 . 2 . . . . 15 LEU HD13 . 26971 1 151 . 1 1 15 15 LEU HD21 H 1 0.974 0.020 . 2 . . . . 15 LEU HD21 . 26971 1 152 . 1 1 15 15 LEU HD22 H 1 0.974 0.020 . 2 . . . . 15 LEU HD22 . 26971 1 153 . 1 1 15 15 LEU HD23 H 1 0.974 0.020 . 2 . . . . 15 LEU HD23 . 26971 1 154 . 1 1 15 15 LEU C C 13 177.456 0.400 . 1 . . . . 15 LEU C . 26971 1 155 . 1 1 15 15 LEU CA C 13 59.404 0.400 . 1 . . . . 15 LEU CA . 26971 1 156 . 1 1 15 15 LEU CB C 13 40.675 0.400 . 1 . . . . 15 LEU CB . 26971 1 157 . 1 1 15 15 LEU CG C 13 26.386 0.400 . 1 . . . . 15 LEU CG . 26971 1 158 . 1 1 15 15 LEU CD1 C 13 23.684 0.400 . 2 . . . . 15 LEU CD1 . 26971 1 159 . 1 1 15 15 LEU CD2 C 13 23.388 0.400 . 2 . . . . 15 LEU CD2 . 26971 1 160 . 1 1 15 15 LEU N N 15 123.290 0.400 . 1 . . . . 15 LEU N . 26971 1 161 . 1 1 16 16 THR H H 1 8.635 0.020 . 1 . . . . 16 THR H . 26971 1 162 . 1 1 16 16 THR HA H 1 3.896 0.020 . 1 . . . . 16 THR HA . 26971 1 163 . 1 1 16 16 THR HB H 1 4.270 0.020 . 1 . . . . 16 THR HB . 26971 1 164 . 1 1 16 16 THR HG1 H 1 4.754 0.020 . 1 . . . . 16 THR HG1 . 26971 1 165 . 1 1 16 16 THR HG21 H 1 1.378 0.020 . 1 . . . . 16 THR HG21 . 26971 1 166 . 1 1 16 16 THR HG22 H 1 1.378 0.020 . 1 . . . . 16 THR HG22 . 26971 1 167 . 1 1 16 16 THR HG23 H 1 1.378 0.020 . 1 . . . . 16 THR HG23 . 26971 1 168 . 1 1 16 16 THR C C 13 175.925 0.400 . 1 . . . . 16 THR C . 26971 1 169 . 1 1 16 16 THR CA C 13 65.709 0.400 . 1 . . . . 16 THR CA . 26971 1 170 . 1 1 16 16 THR CB C 13 67.758 0.400 . 1 . . . . 16 THR CB . 26971 1 171 . 1 1 16 16 THR CG2 C 13 21.380 0.400 . 1 . . . . 16 THR CG2 . 26971 1 172 . 1 1 16 16 THR N N 15 112.792 0.400 . 1 . . . . 16 THR N . 26971 1 173 . 1 1 17 17 TYR H H 1 7.447 0.020 . 1 . . . . 17 TYR H . 26971 1 174 . 1 1 17 17 TYR HA H 1 4.413 0.020 . 1 . . . . 17 TYR HA . 26971 1 175 . 1 1 17 17 TYR HB2 H 1 3.413 0.020 . 2 . . . . 17 TYR HB2 . 26971 1 176 . 1 1 17 17 TYR HB3 H 1 2.987 0.020 . 2 . . . . 17 TYR HB3 . 26971 1 177 . 1 1 17 17 TYR HD1 H 1 6.867 0.020 . 1 . . . . 17 TYR HD1 . 26971 1 178 . 1 1 17 17 TYR HD2 H 1 6.867 0.020 . 1 . . . . 17 TYR HD2 . 26971 1 179 . 1 1 17 17 TYR HE1 H 1 6.652 0.020 . 1 . . . . 17 TYR HE1 . 26971 1 180 . 1 1 17 17 TYR HE2 H 1 6.652 0.020 . 1 . . . . 17 TYR HE2 . 26971 1 181 . 1 1 17 17 TYR C C 13 178.354 0.400 . 1 . . . . 17 TYR C . 26971 1 182 . 1 1 17 17 TYR CA C 13 58.837 0.400 . 1 . . . . 17 TYR CA . 26971 1 183 . 1 1 17 17 TYR CB C 13 38.692 0.400 . 1 . . . . 17 TYR CB . 26971 1 184 . 1 1 17 17 TYR CD1 C 13 132.041 0.400 . 3 . . . . 17 TYR CD1 . 26971 1 185 . 1 1 17 17 TYR CE1 C 13 118.457 0.400 . 3 . . . . 17 TYR CE1 . 26971 1 186 . 1 1 17 17 TYR N N 15 123.053 0.400 . 1 . . . . 17 TYR N . 26971 1 187 . 1 1 18 18 LEU H H 1 8.840 0.020 . 1 . . . . 18 LEU H . 26971 1 188 . 1 1 18 18 LEU HA H 1 3.814 0.020 . 1 . . . . 18 LEU HA . 26971 1 189 . 1 1 18 18 LEU HB2 H 1 2.004 0.020 . 2 . . . . 18 LEU HB2 . 26971 1 190 . 1 1 18 18 LEU HB3 H 1 1.474 0.020 . 2 . . . . 18 LEU HB3 . 26971 1 191 . 1 1 18 18 LEU HG H 1 1.910 0.020 . 1 . . . . 18 LEU HG . 26971 1 192 . 1 1 18 18 LEU HD11 H 1 0.861 0.020 . 2 . . . . 18 LEU HD11 . 26971 1 193 . 1 1 18 18 LEU HD12 H 1 0.861 0.020 . 2 . . . . 18 LEU HD12 . 26971 1 194 . 1 1 18 18 LEU HD13 H 1 0.861 0.020 . 2 . . . . 18 LEU HD13 . 26971 1 195 . 1 1 18 18 LEU HD21 H 1 0.756 0.020 . 2 . . . . 18 LEU HD21 . 26971 1 196 . 1 1 18 18 LEU HD22 H 1 0.756 0.020 . 2 . . . . 18 LEU HD22 . 26971 1 197 . 1 1 18 18 LEU HD23 H 1 0.756 0.020 . 2 . . . . 18 LEU HD23 . 26971 1 198 . 1 1 18 18 LEU C C 13 175.494 0.400 . 1 . . . . 18 LEU C . 26971 1 199 . 1 1 18 18 LEU CA C 13 56.575 0.400 . 1 . . . . 18 LEU CA . 26971 1 200 . 1 1 18 18 LEU CB C 13 41.042 0.400 . 1 . . . . 18 LEU CB . 26971 1 201 . 1 1 18 18 LEU CG C 13 26.165 0.400 . 1 . . . . 18 LEU CG . 26971 1 202 . 1 1 18 18 LEU CD1 C 13 21.617 0.400 . 2 . . . . 18 LEU CD1 . 26971 1 203 . 1 1 18 18 LEU CD2 C 13 24.954 0.400 . 2 . . . . 18 LEU CD2 . 26971 1 204 . 1 1 18 18 LEU N N 15 119.868 0.400 . 1 . . . . 18 LEU N . 26971 1 205 . 1 1 19 19 THR H H 1 7.596 0.020 . 1 . . . . 19 THR H . 26971 1 206 . 1 1 19 19 THR HA H 1 4.806 0.020 . 1 . . . . 19 THR HA . 26971 1 207 . 1 1 19 19 THR HB H 1 4.597 0.020 . 1 . . . . 19 THR HB . 26971 1 208 . 1 1 19 19 THR HG21 H 1 1.113 0.020 . 1 . . . . 19 THR HG21 . 26971 1 209 . 1 1 19 19 THR HG22 H 1 1.113 0.020 . 1 . . . . 19 THR HG22 . 26971 1 210 . 1 1 19 19 THR HG23 H 1 1.113 0.020 . 1 . . . . 19 THR HG23 . 26971 1 211 . 1 1 19 19 THR C C 13 173.807 0.400 . 1 . . . . 19 THR C . 26971 1 212 . 1 1 19 19 THR CA C 13 60.200 0.400 . 1 . . . . 19 THR CA . 26971 1 213 . 1 1 19 19 THR CB C 13 68.309 0.400 . 1 . . . . 19 THR CB . 26971 1 214 . 1 1 19 19 THR CG2 C 13 20.863 0.400 . 1 . . . . 19 THR CG2 . 26971 1 215 . 1 1 19 19 THR N N 15 105.451 0.400 . 1 . . . . 19 THR N . 26971 1 216 . 1 1 20 20 GLY H H 1 7.636 0.020 . 1 . . . . 20 GLY H . 26971 1 217 . 1 1 20 20 GLY HA2 H 1 4.625 0.020 . 2 . . . . 20 GLY HA2 . 26971 1 218 . 1 1 20 20 GLY HA3 H 1 3.463 0.020 . 2 . . . . 20 GLY HA3 . 26971 1 219 . 1 1 20 20 GLY C C 13 173.663 0.400 . 1 . . . . 20 GLY C . 26971 1 220 . 1 1 20 20 GLY CA C 13 44.669 0.400 . 1 . . . . 20 GLY CA . 26971 1 221 . 1 1 20 20 GLY N N 15 106.906 0.400 . 1 . . . . 20 GLY N . 26971 1 222 . 1 1 21 21 GLY H H 1 8.421 0.020 . 1 . . . . 21 GLY H . 26971 1 223 . 1 1 21 21 GLY HA2 H 1 4.438 0.020 . 2 . . . . 21 GLY HA2 . 26971 1 224 . 1 1 21 21 GLY HA3 H 1 3.685 0.020 . 2 . . . . 21 GLY HA3 . 26971 1 225 . 1 1 21 21 GLY CA C 13 43.669 0.400 . 1 . . . . 21 GLY CA . 26971 1 226 . 1 1 21 21 GLY N N 15 110.677 0.400 . 1 . . . . 21 GLY N . 26971 1 227 . 1 1 22 22 PRO HA H 1 4.637 0.020 . 1 . . . . 22 PRO HA . 26971 1 228 . 1 1 22 22 PRO HB2 H 1 2.363 0.020 . 2 . . . . 22 PRO HB2 . 26971 1 229 . 1 1 22 22 PRO HB3 H 1 1.918 0.020 . 2 . . . . 22 PRO HB3 . 26971 1 230 . 1 1 22 22 PRO HG2 H 1 2.004 0.020 . 2 . . . . 22 PRO HG2 . 26971 1 231 . 1 1 22 22 PRO HG3 H 1 2.039 0.020 . 2 . . . . 22 PRO HG3 . 26971 1 232 . 1 1 22 22 PRO HD2 H 1 3.630 0.020 . 2 . . . . 22 PRO HD2 . 26971 1 233 . 1 1 22 22 PRO HD3 H 1 3.518 0.020 . 2 . . . . 22 PRO HD3 . 26971 1 234 . 1 1 22 22 PRO C C 13 175.613 0.400 . 1 . . . . 22 PRO C . 26971 1 235 . 1 1 22 22 PRO CA C 13 62.048 0.400 . 1 . . . . 22 PRO CA . 26971 1 236 . 1 1 22 22 PRO CB C 13 31.908 0.400 . 1 . . . . 22 PRO CB . 26971 1 237 . 1 1 22 22 PRO CG C 13 26.554 0.400 . 1 . . . . 22 PRO CG . 26971 1 238 . 1 1 22 22 PRO CD C 13 48.810 0.400 . 1 . . . . 22 PRO CD . 26971 1 239 . 1 1 23 23 GLY H H 1 8.315 0.020 . 1 . . . . 23 GLY H . 26971 1 240 . 1 1 23 23 GLY HA2 H 1 4.438 0.020 . 2 . . . . 23 GLY HA2 . 26971 1 241 . 1 1 23 23 GLY HA3 H 1 3.312 0.020 . 2 . . . . 23 GLY HA3 . 26971 1 242 . 1 1 23 23 GLY CA C 13 43.078 0.400 . 1 . . . . 23 GLY CA . 26971 1 243 . 1 1 23 23 GLY N N 15 106.431 0.400 . 1 . . . . 23 GLY N . 26971 1 244 . 1 1 24 24 PRO HA H 1 4.046 0.020 . 1 . . . . 24 PRO HA . 26971 1 245 . 1 1 24 24 PRO HB2 H 1 1.728 0.020 . 2 . . . . 24 PRO HB2 . 26971 1 246 . 1 1 24 24 PRO HB3 H 1 1.555 0.020 . 2 . . . . 24 PRO HB3 . 26971 1 247 . 1 1 24 24 PRO HG2 H 1 1.650 0.020 . 2 . . . . 24 PRO HG2 . 26971 1 248 . 1 1 24 24 PRO HG3 H 1 1.350 0.020 . 2 . . . . 24 PRO HG3 . 26971 1 249 . 1 1 24 24 PRO HD2 H 1 3.352 0.020 . 2 . . . . 24 PRO HD2 . 26971 1 250 . 1 1 24 24 PRO HD3 H 1 2.500 0.020 . 2 . . . . 24 PRO HD3 . 26971 1 251 . 1 1 24 24 PRO C C 13 174.860 0.400 . 1 . . . . 24 PRO C . 26971 1 252 . 1 1 24 24 PRO CA C 13 60.577 0.400 . 1 . . . . 24 PRO CA . 26971 1 253 . 1 1 24 24 PRO CB C 13 33.473 0.400 . 1 . . . . 24 PRO CB . 26971 1 254 . 1 1 24 24 PRO CG C 13 24.121 0.400 . 1 . . . . 24 PRO CG . 26971 1 255 . 1 1 24 24 PRO CD C 13 48.489 0.400 . 1 . . . . 24 PRO CD . 26971 1 256 . 1 1 25 25 SER H H 1 8.791 0.020 . 1 . . . . 25 SER H . 26971 1 257 . 1 1 25 25 SER HA H 1 4.740 0.020 . 1 . . . . 25 SER HA . 26971 1 258 . 1 1 25 25 SER HB2 H 1 4.516 0.020 . 2 . . . . 25 SER HB2 . 26971 1 259 . 1 1 25 25 SER HB3 H 1 4.127 0.020 . 2 . . . . 25 SER HB3 . 26971 1 260 . 1 1 25 25 SER HG H 1 6.045 0.020 . 1 . . . . 25 SER HG . 26971 1 261 . 1 1 25 25 SER CA C 13 55.523 0.400 . 1 . . . . 25 SER CA . 26971 1 262 . 1 1 25 25 SER CB C 13 62.365 0.400 . 1 . . . . 25 SER CB . 26971 1 263 . 1 1 25 25 SER N N 15 120.604 0.400 . 1 . . . . 25 SER N . 26971 1 264 . 1 1 26 26 PRO HA H 1 4.320 0.020 . 1 . . . . 26 PRO HA . 26971 1 265 . 1 1 26 26 PRO HB2 H 1 1.896 0.020 . 2 . . . . 26 PRO HB2 . 26971 1 266 . 1 1 26 26 PRO HB3 H 1 2.402 0.020 . 2 . . . . 26 PRO HB3 . 26971 1 267 . 1 1 26 26 PRO HG2 H 1 2.206 0.020 . 2 . . . . 26 PRO HG2 . 26971 1 268 . 1 1 26 26 PRO HG3 H 1 2.053 0.020 . 2 . . . . 26 PRO HG3 . 26971 1 269 . 1 1 26 26 PRO HD2 H 1 3.919 0.020 . 2 . . . . 26 PRO HD2 . 26971 1 270 . 1 1 26 26 PRO HD3 H 1 3.919 0.020 . 2 . . . . 26 PRO HD3 . 26971 1 271 . 1 1 26 26 PRO C C 13 179.550 0.400 . 1 . . . . 26 PRO C . 26971 1 272 . 1 1 26 26 PRO CA C 13 64.808 0.400 . 1 . . . . 26 PRO CA . 26971 1 273 . 1 1 26 26 PRO CB C 13 30.872 0.400 . 1 . . . . 26 PRO CB . 26971 1 274 . 1 1 26 26 PRO CG C 13 27.395 0.400 . 1 . . . . 26 PRO CG . 26971 1 275 . 1 1 26 26 PRO CD C 13 49.783 0.400 . 1 . . . . 26 PRO CD . 26971 1 276 . 1 1 27 27 GLN H H 1 8.634 0.020 . 1 . . . . 27 GLN H . 26971 1 277 . 1 1 27 27 GLN HA H 1 4.139 0.020 . 1 . . . . 27 GLN HA . 26971 1 278 . 1 1 27 27 GLN HB2 H 1 2.139 0.020 . 2 . . . . 27 GLN HB2 . 26971 1 279 . 1 1 27 27 GLN HB3 H 1 1.976 0.020 . 2 . . . . 27 GLN HB3 . 26971 1 280 . 1 1 27 27 GLN HG2 H 1 2.650 0.020 . 2 . . . . 27 GLN HG2 . 26971 1 281 . 1 1 27 27 GLN HG3 H 1 2.505 0.020 . 2 . . . . 27 GLN HG3 . 26971 1 282 . 1 1 27 27 GLN HE21 H 1 7.622 0.020 . 2 . . . . 27 GLN HE21 . 26971 1 283 . 1 1 27 27 GLN HE22 H 1 6.937 0.020 . 2 . . . . 27 GLN HE22 . 26971 1 284 . 1 1 27 27 GLN C C 13 178.677 0.400 . 1 . . . . 27 GLN C . 26971 1 285 . 1 1 27 27 GLN CA C 13 59.134 0.400 . 1 . . . . 27 GLN CA . 26971 1 286 . 1 1 27 27 GLN CB C 13 26.833 0.400 . 1 . . . . 27 GLN CB . 26971 1 287 . 1 1 27 27 GLN CG C 13 33.909 0.400 . 1 . . . . 27 GLN CG . 26971 1 288 . 1 1 27 27 GLN N N 15 117.654 0.400 . 1 . . . . 27 GLN N . 26971 1 289 . 1 1 27 27 GLN NE2 N 15 111.925 0.400 . 1 . . . . 27 GLN NE2 . 26971 1 290 . 1 1 28 28 CYS H H 1 8.134 0.020 . 1 . . . . 28 CYS H . 26971 1 291 . 1 1 28 28 CYS HA H 1 4.368 0.020 . 1 . . . . 28 CYS HA . 26971 1 292 . 1 1 28 28 CYS HB2 H 1 3.331 0.020 . 2 . . . . 28 CYS HB2 . 26971 1 293 . 1 1 28 28 CYS HB3 H 1 2.985 0.020 . 2 . . . . 28 CYS HB3 . 26971 1 294 . 1 1 28 28 CYS C C 13 175.123 0.400 . 1 . . . . 28 CYS C . 26971 1 295 . 1 1 28 28 CYS CA C 13 58.398 0.400 . 1 . . . . 28 CYS CA . 26971 1 296 . 1 1 28 28 CYS CB C 13 36.671 0.400 . 1 . . . . 28 CYS CB . 26971 1 297 . 1 1 28 28 CYS N N 15 119.974 0.400 . 1 . . . . 28 CYS N . 26971 1 298 . 1 1 29 29 CYS H H 1 8.290 0.020 . 1 . . . . 29 CYS H . 26971 1 299 . 1 1 29 29 CYS HA H 1 4.658 0.020 . 1 . . . . 29 CYS HA . 26971 1 300 . 1 1 29 29 CYS HB2 H 1 2.770 0.020 . 2 . . . . 29 CYS HB2 . 26971 1 301 . 1 1 29 29 CYS HB3 H 1 3.096 0.020 . 2 . . . . 29 CYS HB3 . 26971 1 302 . 1 1 29 29 CYS C C 13 177.061 0.400 . 1 . . . . 29 CYS C . 26971 1 303 . 1 1 29 29 CYS CA C 13 54.404 0.400 . 1 . . . . 29 CYS CA . 26971 1 304 . 1 1 29 29 CYS CB C 13 32.383 0.400 . 1 . . . . 29 CYS CB . 26971 1 305 . 1 1 29 29 CYS N N 15 116.447 0.400 . 1 . . . . 29 CYS N . 26971 1 306 . 1 1 30 30 GLY H H 1 8.791 0.020 . 1 . . . . 30 GLY H . 26971 1 307 . 1 1 30 30 GLY HA2 H 1 3.957 0.020 . 2 . . . . 30 GLY HA2 . 26971 1 308 . 1 1 30 30 GLY HA3 H 1 3.850 0.020 . 2 . . . . 30 GLY HA3 . 26971 1 309 . 1 1 30 30 GLY C C 13 175.865 0.400 . 1 . . . . 30 GLY C . 26971 1 310 . 1 1 30 30 GLY CA C 13 46.436 0.400 . 1 . . . . 30 GLY CA . 26971 1 311 . 1 1 30 30 GLY N N 15 108.464 0.400 . 1 . . . . 30 GLY N . 26971 1 312 . 1 1 31 31 GLY H H 1 7.997 0.020 . 1 . . . . 31 GLY H . 26971 1 313 . 1 1 31 31 GLY HA2 H 1 4.278 0.020 . 2 . . . . 31 GLY HA2 . 26971 1 314 . 1 1 31 31 GLY HA3 H 1 3.837 0.020 . 2 . . . . 31 GLY HA3 . 26971 1 315 . 1 1 31 31 GLY C C 13 174.884 0.400 . 1 . . . . 31 GLY C . 26971 1 316 . 1 1 31 31 GLY CA C 13 46.929 0.400 . 1 . . . . 31 GLY CA . 26971 1 317 . 1 1 31 31 GLY N N 15 112.582 0.400 . 1 . . . . 31 GLY N . 26971 1 318 . 1 1 32 32 VAL H H 1 8.196 0.020 . 1 . . . . 32 VAL H . 26971 1 319 . 1 1 32 32 VAL HA H 1 3.501 0.020 . 1 . . . . 32 VAL HA . 26971 1 320 . 1 1 32 32 VAL HB H 1 2.327 0.020 . 1 . . . . 32 VAL HB . 26971 1 321 . 1 1 32 32 VAL HG11 H 1 1.084 0.020 . 2 . . . . 32 VAL HG11 . 26971 1 322 . 1 1 32 32 VAL HG12 H 1 1.084 0.020 . 2 . . . . 32 VAL HG12 . 26971 1 323 . 1 1 32 32 VAL HG13 H 1 1.084 0.020 . 2 . . . . 32 VAL HG13 . 26971 1 324 . 1 1 32 32 VAL HG21 H 1 0.828 0.020 . 2 . . . . 32 VAL HG21 . 26971 1 325 . 1 1 32 32 VAL HG22 H 1 0.828 0.020 . 2 . . . . 32 VAL HG22 . 26971 1 326 . 1 1 32 32 VAL HG23 H 1 0.828 0.020 . 2 . . . . 32 VAL HG23 . 26971 1 327 . 1 1 32 32 VAL C C 13 176.810 0.400 . 1 . . . . 32 VAL C . 26971 1 328 . 1 1 32 32 VAL CA C 13 66.096 0.400 . 1 . . . . 32 VAL CA . 26971 1 329 . 1 1 32 32 VAL CB C 13 31.014 0.400 . 1 . . . . 32 VAL CB . 26971 1 330 . 1 1 32 32 VAL CG1 C 13 22.971 0.400 . 2 . . . . 32 VAL CG1 . 26971 1 331 . 1 1 32 32 VAL CG2 C 13 21.083 0.400 . 2 . . . . 32 VAL CG2 . 26971 1 332 . 1 1 32 32 VAL N N 15 121.841 0.400 . 1 . . . . 32 VAL N . 26971 1 333 . 1 1 33 33 LYS H H 1 8.152 0.020 . 1 . . . . 33 LYS H . 26971 1 334 . 1 1 33 33 LYS HA H 1 3.853 0.020 . 1 . . . . 33 LYS HA . 26971 1 335 . 1 1 33 33 LYS HB2 H 1 1.893 0.020 . 2 . . . . 33 LYS HB2 . 26971 1 336 . 1 1 33 33 LYS HB3 H 1 1.893 0.020 . 2 . . . . 33 LYS HB3 . 26971 1 337 . 1 1 33 33 LYS HG2 H 1 1.607 0.020 . 2 . . . . 33 LYS HG2 . 26971 1 338 . 1 1 33 33 LYS HG3 H 1 1.377 0.020 . 2 . . . . 33 LYS HG3 . 26971 1 339 . 1 1 33 33 LYS HD2 H 1 1.662 0.020 . 2 . . . . 33 LYS HD2 . 26971 1 340 . 1 1 33 33 LYS HD3 H 1 1.662 0.020 . 2 . . . . 33 LYS HD3 . 26971 1 341 . 1 1 33 33 LYS HE2 H 1 2.882 0.020 . 2 . . . . 33 LYS HE2 . 26971 1 342 . 1 1 33 33 LYS HE3 H 1 2.882 0.020 . 2 . . . . 33 LYS HE3 . 26971 1 343 . 1 1 33 33 LYS C C 13 178.784 0.400 . 1 . . . . 33 LYS C . 26971 1 344 . 1 1 33 33 LYS CA C 13 59.812 0.400 . 1 . . . . 33 LYS CA . 26971 1 345 . 1 1 33 33 LYS CB C 13 31.640 0.400 . 1 . . . . 33 LYS CB . 26971 1 346 . 1 1 33 33 LYS CG C 13 26.111 0.400 . 1 . . . . 33 LYS CG . 26971 1 347 . 1 1 33 33 LYS CD C 13 28.777 0.400 . 1 . . . . 33 LYS CD . 26971 1 348 . 1 1 33 33 LYS CE C 13 41.602 0.400 . 1 . . . . 33 LYS CE . 26971 1 349 . 1 1 33 33 LYS N N 15 117.856 0.400 . 1 . . . . 33 LYS N . 26971 1 350 . 1 1 34 34 LYS H H 1 7.989 0.020 . 1 . . . . 34 LYS H . 26971 1 351 . 1 1 34 34 LYS HA H 1 4.010 0.020 . 1 . . . . 34 LYS HA . 26971 1 352 . 1 1 34 34 LYS HB2 H 1 1.964 0.020 . 2 . . . . 34 LYS HB2 . 26971 1 353 . 1 1 34 34 LYS HB3 H 1 1.891 0.020 . 2 . . . . 34 LYS HB3 . 26971 1 354 . 1 1 34 34 LYS HG2 H 1 1.550 0.020 . 2 . . . . 34 LYS HG2 . 26971 1 355 . 1 1 34 34 LYS HG3 H 1 1.388 0.020 . 2 . . . . 34 LYS HG3 . 26971 1 356 . 1 1 34 34 LYS HD2 H 1 1.663 0.020 . 2 . . . . 34 LYS HD2 . 26971 1 357 . 1 1 34 34 LYS HD3 H 1 1.663 0.020 . 2 . . . . 34 LYS HD3 . 26971 1 358 . 1 1 34 34 LYS HE2 H 1 2.986 0.020 . 2 . . . . 34 LYS HE2 . 26971 1 359 . 1 1 34 34 LYS HE3 H 1 2.986 0.020 . 2 . . . . 34 LYS HE3 . 26971 1 360 . 1 1 34 34 LYS C C 13 178.330 0.400 . 1 . . . . 34 LYS C . 26971 1 361 . 1 1 34 34 LYS CA C 13 59.040 0.400 . 1 . . . . 34 LYS CA . 26971 1 362 . 1 1 34 34 LYS CB C 13 32.204 0.400 . 1 . . . . 34 LYS CB . 26971 1 363 . 1 1 34 34 LYS CG C 13 24.497 0.400 . 1 . . . . 34 LYS CG . 26971 1 364 . 1 1 34 34 LYS CD C 13 29.099 0.400 . 1 . . . . 34 LYS CD . 26971 1 365 . 1 1 34 34 LYS CE C 13 41.442 0.400 . 1 . . . . 34 LYS CE . 26971 1 366 . 1 1 34 34 LYS N N 15 120.669 0.400 . 1 . . . . 34 LYS N . 26971 1 367 . 1 1 35 35 LEU H H 1 7.963 0.020 . 1 . . . . 35 LEU H . 26971 1 368 . 1 1 35 35 LEU HA H 1 4.101 0.020 . 1 . . . . 35 LEU HA . 26971 1 369 . 1 1 35 35 LEU HB2 H 1 2.109 0.020 . 2 . . . . 35 LEU HB2 . 26971 1 370 . 1 1 35 35 LEU HB3 H 1 1.752 0.020 . 2 . . . . 35 LEU HB3 . 26971 1 371 . 1 1 35 35 LEU HG H 1 1.667 0.020 . 1 . . . . 35 LEU HG . 26971 1 372 . 1 1 35 35 LEU HD11 H 1 0.953 0.020 . 2 . . . . 35 LEU HD11 . 26971 1 373 . 1 1 35 35 LEU HD12 H 1 0.953 0.020 . 2 . . . . 35 LEU HD12 . 26971 1 374 . 1 1 35 35 LEU HD13 H 1 0.953 0.020 . 2 . . . . 35 LEU HD13 . 26971 1 375 . 1 1 35 35 LEU HD21 H 1 0.992 0.020 . 2 . . . . 35 LEU HD21 . 26971 1 376 . 1 1 35 35 LEU HD22 H 1 0.992 0.020 . 2 . . . . 35 LEU HD22 . 26971 1 377 . 1 1 35 35 LEU HD23 H 1 0.992 0.020 . 2 . . . . 35 LEU HD23 . 26971 1 378 . 1 1 35 35 LEU C C 13 177.241 0.400 . 1 . . . . 35 LEU C . 26971 1 379 . 1 1 35 35 LEU CA C 13 57.470 0.400 . 1 . . . . 35 LEU CA . 26971 1 380 . 1 1 35 35 LEU CB C 13 40.653 0.400 . 1 . . . . 35 LEU CB . 26971 1 381 . 1 1 35 35 LEU CG C 13 26.942 0.400 . 1 . . . . 35 LEU CG . 26971 1 382 . 1 1 35 35 LEU CD1 C 13 25.636 0.400 . 2 . . . . 35 LEU CD1 . 26971 1 383 . 1 1 35 35 LEU CD2 C 13 24.113 0.400 . 2 . . . . 35 LEU CD2 . 26971 1 384 . 1 1 35 35 LEU N N 15 121.694 0.400 . 1 . . . . 35 LEU N . 26971 1 385 . 1 1 36 36 LEU H H 1 8.011 0.020 . 1 . . . . 36 LEU H . 26971 1 386 . 1 1 36 36 LEU HA H 1 4.043 0.020 . 1 . . . . 36 LEU HA . 26971 1 387 . 1 1 36 36 LEU HB2 H 1 1.764 0.020 . 2 . . . . 36 LEU HB2 . 26971 1 388 . 1 1 36 36 LEU HB3 H 1 1.623 0.020 . 2 . . . . 36 LEU HB3 . 26971 1 389 . 1 1 36 36 LEU HG H 1 1.878 0.020 . 1 . . . . 36 LEU HG . 26971 1 390 . 1 1 36 36 LEU HD11 H 1 0.882 0.020 . 2 . . . . 36 LEU HD11 . 26971 1 391 . 1 1 36 36 LEU HD12 H 1 0.882 0.020 . 2 . . . . 36 LEU HD12 . 26971 1 392 . 1 1 36 36 LEU HD13 H 1 0.882 0.020 . 2 . . . . 36 LEU HD13 . 26971 1 393 . 1 1 36 36 LEU HD21 H 1 0.867 0.020 . 2 . . . . 36 LEU HD21 . 26971 1 394 . 1 1 36 36 LEU HD22 H 1 0.867 0.020 . 2 . . . . 36 LEU HD22 . 26971 1 395 . 1 1 36 36 LEU HD23 H 1 0.867 0.020 . 2 . . . . 36 LEU HD23 . 26971 1 396 . 1 1 36 36 LEU C C 13 178.222 0.400 . 1 . . . . 36 LEU C . 26971 1 397 . 1 1 36 36 LEU CA C 13 56.737 0.400 . 1 . . . . 36 LEU CA . 26971 1 398 . 1 1 36 36 LEU CB C 13 40.568 0.400 . 1 . . . . 36 LEU CB . 26971 1 399 . 1 1 36 36 LEU CG C 13 26.526 0.400 . 1 . . . . 36 LEU CG . 26971 1 400 . 1 1 36 36 LEU CD1 C 13 22.168 0.400 . 2 . . . . 36 LEU CD1 . 26971 1 401 . 1 1 36 36 LEU CD2 C 13 24.931 0.400 . 2 . . . . 36 LEU CD2 . 26971 1 402 . 1 1 36 36 LEU N N 15 117.114 0.400 . 1 . . . . 36 LEU N . 26971 1 403 . 1 1 37 37 ALA H H 1 7.801 0.020 . 1 . . . . 37 ALA H . 26971 1 404 . 1 1 37 37 ALA HA H 1 4.192 0.020 . 1 . . . . 37 ALA HA . 26971 1 405 . 1 1 37 37 ALA HB1 H 1 1.472 0.020 . 1 . . . . 37 ALA HB1 . 26971 1 406 . 1 1 37 37 ALA HB2 H 1 1.472 0.020 . 1 . . . . 37 ALA HB2 . 26971 1 407 . 1 1 37 37 ALA HB3 H 1 1.472 0.020 . 1 . . . . 37 ALA HB3 . 26971 1 408 . 1 1 37 37 ALA C C 13 178.162 0.400 . 1 . . . . 37 ALA C . 26971 1 409 . 1 1 37 37 ALA CA C 13 53.145 0.400 . 1 . . . . 37 ALA CA . 26971 1 410 . 1 1 37 37 ALA CB C 13 17.690 0.400 . 1 . . . . 37 ALA CB . 26971 1 411 . 1 1 37 37 ALA N N 15 119.483 0.400 . 1 . . . . 37 ALA N . 26971 1 412 . 1 1 38 38 ALA H H 1 7.539 0.020 . 1 . . . . 38 ALA H . 26971 1 413 . 1 1 38 38 ALA HA H 1 4.274 0.020 . 1 . . . . 38 ALA HA . 26971 1 414 . 1 1 38 38 ALA HB1 H 1 1.483 0.020 . 1 . . . . 38 ALA HB1 . 26971 1 415 . 1 1 38 38 ALA HB2 H 1 1.483 0.020 . 1 . . . . 38 ALA HB2 . 26971 1 416 . 1 1 38 38 ALA HB3 H 1 1.483 0.020 . 1 . . . . 38 ALA HB3 . 26971 1 417 . 1 1 38 38 ALA C C 13 177.384 0.400 . 1 . . . . 38 ALA C . 26971 1 418 . 1 1 38 38 ALA CA C 13 52.434 0.400 . 1 . . . . 38 ALA CA . 26971 1 419 . 1 1 38 38 ALA CB C 13 18.453 0.400 . 1 . . . . 38 ALA CB . 26971 1 420 . 1 1 38 38 ALA N N 15 118.879 0.400 . 1 . . . . 38 ALA N . 26971 1 421 . 1 1 39 39 ALA H H 1 7.592 0.020 . 1 . . . . 39 ALA H . 26971 1 422 . 1 1 39 39 ALA HA H 1 4.537 0.020 . 1 . . . . 39 ALA HA . 26971 1 423 . 1 1 39 39 ALA HB1 H 1 1.190 0.020 . 1 . . . . 39 ALA HB1 . 26971 1 424 . 1 1 39 39 ALA HB2 H 1 1.190 0.020 . 1 . . . . 39 ALA HB2 . 26971 1 425 . 1 1 39 39 ALA HB3 H 1 1.190 0.020 . 1 . . . . 39 ALA HB3 . 26971 1 426 . 1 1 39 39 ALA C C 13 174.070 0.400 . 1 . . . . 39 ALA C . 26971 1 427 . 1 1 39 39 ALA CA C 13 49.751 0.400 . 1 . . . . 39 ALA CA . 26971 1 428 . 1 1 39 39 ALA CB C 13 16.467 0.400 . 1 . . . . 39 ALA CB . 26971 1 429 . 1 1 39 39 ALA N N 15 121.164 0.400 . 1 . . . . 39 ALA N . 26971 1 430 . 1 1 40 40 ASN H H 1 8.503 0.020 . 1 . . . . 40 ASN H . 26971 1 431 . 1 1 40 40 ASN HA H 1 4.879 0.020 . 1 . . . . 40 ASN HA . 26971 1 432 . 1 1 40 40 ASN HB2 H 1 2.850 0.020 . 2 . . . . 40 ASN HB2 . 26971 1 433 . 1 1 40 40 ASN HB3 H 1 2.802 0.020 . 2 . . . . 40 ASN HB3 . 26971 1 434 . 1 1 40 40 ASN HD21 H 1 7.399 0.020 . 2 . . . . 40 ASN HD21 . 26971 1 435 . 1 1 40 40 ASN HD22 H 1 6.719 0.020 . 2 . . . . 40 ASN HD22 . 26971 1 436 . 1 1 40 40 ASN C C 13 173.148 0.400 . 1 . . . . 40 ASN C . 26971 1 437 . 1 1 40 40 ASN CA C 13 53.087 0.400 . 1 . . . . 40 ASN CA . 26971 1 438 . 1 1 40 40 ASN CB C 13 39.280 0.400 . 1 . . . . 40 ASN CB . 26971 1 439 . 1 1 40 40 ASN N N 15 119.132 0.400 . 1 . . . . 40 ASN N . 26971 1 440 . 1 1 40 40 ASN ND2 N 15 111.023 0.400 . 1 . . . . 40 ASN ND2 . 26971 1 441 . 1 1 41 41 THR H H 1 7.664 0.020 . 1 . . . . 41 THR H . 26971 1 442 . 1 1 41 41 THR HA H 1 4.698 0.020 . 1 . . . . 41 THR HA . 26971 1 443 . 1 1 41 41 THR HB H 1 4.464 0.020 . 1 . . . . 41 THR HB . 26971 1 444 . 1 1 41 41 THR HG21 H 1 1.310 0.020 . 1 . . . . 41 THR HG21 . 26971 1 445 . 1 1 41 41 THR HG22 H 1 1.310 0.020 . 1 . . . . 41 THR HG22 . 26971 1 446 . 1 1 41 41 THR HG23 H 1 1.310 0.020 . 1 . . . . 41 THR HG23 . 26971 1 447 . 1 1 41 41 THR C C 13 174.345 0.400 . 1 . . . . 41 THR C . 26971 1 448 . 1 1 41 41 THR CA C 13 59.050 0.400 . 1 . . . . 41 THR CA . 26971 1 449 . 1 1 41 41 THR CB C 13 71.734 0.400 . 1 . . . . 41 THR CB . 26971 1 450 . 1 1 41 41 THR CG2 C 13 20.931 0.400 . 1 . . . . 41 THR CG2 . 26971 1 451 . 1 1 41 41 THR N N 15 108.289 0.400 . 1 . . . . 41 THR N . 26971 1 452 . 1 1 42 42 THR H H 1 9.484 0.020 . 1 . . . . 42 THR H . 26971 1 453 . 1 1 42 42 THR HA H 1 4.075 0.020 . 1 . . . . 42 THR HA . 26971 1 454 . 1 1 42 42 THR HB H 1 4.436 0.020 . 1 . . . . 42 THR HB . 26971 1 455 . 1 1 42 42 THR HG21 H 1 1.298 0.020 . 1 . . . . 42 THR HG21 . 26971 1 456 . 1 1 42 42 THR HG22 H 1 1.298 0.020 . 1 . . . . 42 THR HG22 . 26971 1 457 . 1 1 42 42 THR HG23 H 1 1.298 0.020 . 1 . . . . 42 THR HG23 . 26971 1 458 . 1 1 42 42 THR CA C 13 68.639 0.400 . 1 . . . . 42 THR CA . 26971 1 459 . 1 1 42 42 THR CB C 13 65.986 0.400 . 1 . . . . 42 THR CB . 26971 1 460 . 1 1 42 42 THR CG2 C 13 22.103 0.400 . 1 . . . . 42 THR CG2 . 26971 1 461 . 1 1 42 42 THR N N 15 119.778 0.400 . 1 . . . . 42 THR N . 26971 1 462 . 1 1 43 43 PRO HA H 1 4.393 0.020 . 1 . . . . 43 PRO HA . 26971 1 463 . 1 1 43 43 PRO HB2 H 1 2.361 0.020 . 2 . . . . 43 PRO HB2 . 26971 1 464 . 1 1 43 43 PRO HB3 H 1 1.821 0.020 . 2 . . . . 43 PRO HB3 . 26971 1 465 . 1 1 43 43 PRO HG2 H 1 2.129 0.020 . 2 . . . . 43 PRO HG2 . 26971 1 466 . 1 1 43 43 PRO HG3 H 1 1.990 0.020 . 2 . . . . 43 PRO HG3 . 26971 1 467 . 1 1 43 43 PRO HD2 H 1 3.888 0.020 . 2 . . . . 43 PRO HD2 . 26971 1 468 . 1 1 43 43 PRO HD3 H 1 3.752 0.020 . 2 . . . . 43 PRO HD3 . 26971 1 469 . 1 1 43 43 PRO C C 13 179.335 0.400 . 1 . . . . 43 PRO C . 26971 1 470 . 1 1 43 43 PRO CA C 13 65.243 0.400 . 1 . . . . 43 PRO CA . 26971 1 471 . 1 1 43 43 PRO CB C 13 30.326 0.400 . 1 . . . . 43 PRO CB . 26971 1 472 . 1 1 43 43 PRO CG C 13 27.563 0.400 . 1 . . . . 43 PRO CG . 26971 1 473 . 1 1 43 43 PRO CD C 13 49.191 0.400 . 1 . . . . 43 PRO CD . 26971 1 474 . 1 1 44 44 ASP H H 1 7.364 0.020 . 1 . . . . 44 ASP H . 26971 1 475 . 1 1 44 44 ASP HA H 1 4.633 0.020 . 1 . . . . 44 ASP HA . 26971 1 476 . 1 1 44 44 ASP HB2 H 1 2.708 0.020 . 2 . . . . 44 ASP HB2 . 26971 1 477 . 1 1 44 44 ASP HB3 H 1 2.604 0.020 . 2 . . . . 44 ASP HB3 . 26971 1 478 . 1 1 44 44 ASP C C 13 177.516 0.400 . 1 . . . . 44 ASP C . 26971 1 479 . 1 1 44 44 ASP CA C 13 56.649 0.400 . 1 . . . . 44 ASP CA . 26971 1 480 . 1 1 44 44 ASP CB C 13 40.354 0.400 . 1 . . . . 44 ASP CB . 26971 1 481 . 1 1 44 44 ASP N N 15 117.259 0.400 . 1 . . . . 44 ASP N . 26971 1 482 . 1 1 45 45 ARG H H 1 8.466 0.020 . 1 . . . . 45 ARG H . 26971 1 483 . 1 1 45 45 ARG HA H 1 3.846 0.020 . 1 . . . . 45 ARG HA . 26971 1 484 . 1 1 45 45 ARG HB2 H 1 1.916 0.020 . 2 . . . . 45 ARG HB2 . 26971 1 485 . 1 1 45 45 ARG HB3 H 1 1.450 0.020 . 2 . . . . 45 ARG HB3 . 26971 1 486 . 1 1 45 45 ARG HG2 H 1 1.830 0.020 . 2 . . . . 45 ARG HG2 . 26971 1 487 . 1 1 45 45 ARG HG3 H 1 1.508 0.020 . 2 . . . . 45 ARG HG3 . 26971 1 488 . 1 1 45 45 ARG HD2 H 1 2.985 0.020 . 2 . . . . 45 ARG HD2 . 26971 1 489 . 1 1 45 45 ARG HD3 H 1 2.906 0.020 . 2 . . . . 45 ARG HD3 . 26971 1 490 . 1 1 45 45 ARG HE H 1 7.055 0.020 . 1 . . . . 45 ARG HE . 26971 1 491 . 1 1 45 45 ARG HH21 H 1 6.758 0.020 . 2 . . . . 45 ARG HH21 . 26971 1 492 . 1 1 45 45 ARG HH22 H 1 6.758 0.020 . 2 . . . . 45 ARG HH22 . 26971 1 493 . 1 1 45 45 ARG C C 13 177.420 0.400 . 1 . . . . 45 ARG C . 26971 1 494 . 1 1 45 45 ARG CA C 13 59.562 0.400 . 1 . . . . 45 ARG CA . 26971 1 495 . 1 1 45 45 ARG CB C 13 29.010 0.400 . 1 . . . . 45 ARG CB . 26971 1 496 . 1 1 45 45 ARG CG C 13 28.645 0.400 . 1 . . . . 45 ARG CG . 26971 1 497 . 1 1 45 45 ARG CD C 13 43.270 0.400 . 1 . . . . 45 ARG CD . 26971 1 498 . 1 1 45 45 ARG N N 15 121.956 0.400 . 1 . . . . 45 ARG N . 26971 1 499 . 1 1 45 45 ARG NE N 15 85.818 0.400 . 1 . . . . 45 ARG NE . 26971 1 500 . 1 1 45 45 ARG NH2 N 15 72.213 0.400 . 1 . . . . 45 ARG NH2 . 26971 1 501 . 1 1 46 46 GLN H H 1 8.290 0.020 . 1 . . . . 46 GLN H . 26971 1 502 . 1 1 46 46 GLN HA H 1 3.844 0.020 . 1 . . . . 46 GLN HA . 26971 1 503 . 1 1 46 46 GLN HB2 H 1 2.154 0.020 . 2 . . . . 46 GLN HB2 . 26971 1 504 . 1 1 46 46 GLN HB3 H 1 2.016 0.020 . 2 . . . . 46 GLN HB3 . 26971 1 505 . 1 1 46 46 GLN HG2 H 1 2.531 0.020 . 2 . . . . 46 GLN HG2 . 26971 1 506 . 1 1 46 46 GLN HG3 H 1 2.531 0.020 . 2 . . . . 46 GLN HG3 . 26971 1 507 . 1 1 46 46 GLN HE21 H 1 7.417 0.020 . 2 . . . . 46 GLN HE21 . 26971 1 508 . 1 1 46 46 GLN HE22 H 1 6.576 0.020 . 2 . . . . 46 GLN HE22 . 26971 1 509 . 1 1 46 46 GLN C C 13 177.779 0.400 . 1 . . . . 46 GLN C . 26971 1 510 . 1 1 46 46 GLN CA C 13 58.914 0.400 . 1 . . . . 46 GLN CA . 26971 1 511 . 1 1 46 46 GLN CB C 13 26.857 0.400 . 1 . . . . 46 GLN CB . 26971 1 512 . 1 1 46 46 GLN CG C 13 33.506 0.400 . 1 . . . . 46 GLN CG . 26971 1 513 . 1 1 46 46 GLN N N 15 119.547 0.400 . 1 . . . . 46 GLN N . 26971 1 514 . 1 1 46 46 GLN NE2 N 15 109.999 0.400 . 1 . . . . 46 GLN NE2 . 26971 1 515 . 1 1 47 47 ALA H H 1 8.165 0.020 . 1 . . . . 47 ALA H . 26971 1 516 . 1 1 47 47 ALA HA H 1 4.267 0.020 . 1 . . . . 47 ALA HA . 26971 1 517 . 1 1 47 47 ALA HB1 H 1 1.572 0.020 . 1 . . . . 47 ALA HB1 . 26971 1 518 . 1 1 47 47 ALA HB2 H 1 1.572 0.020 . 1 . . . . 47 ALA HB2 . 26971 1 519 . 1 1 47 47 ALA HB3 H 1 1.572 0.020 . 1 . . . . 47 ALA HB3 . 26971 1 520 . 1 1 47 47 ALA C C 13 180.089 0.400 . 1 . . . . 47 ALA C . 26971 1 521 . 1 1 47 47 ALA CA C 13 54.463 0.400 . 1 . . . . 47 ALA CA . 26971 1 522 . 1 1 47 47 ALA CB C 13 17.547 0.400 . 1 . . . . 47 ALA CB . 26971 1 523 . 1 1 47 47 ALA N N 15 121.635 0.400 . 1 . . . . 47 ALA N . 26971 1 524 . 1 1 48 48 ALA H H 1 8.640 0.020 . 1 . . . . 48 ALA H . 26971 1 525 . 1 1 48 48 ALA HA H 1 3.775 0.020 . 1 . . . . 48 ALA HA . 26971 1 526 . 1 1 48 48 ALA HB1 H 1 1.405 0.020 . 1 . . . . 48 ALA HB1 . 26971 1 527 . 1 1 48 48 ALA HB2 H 1 1.405 0.020 . 1 . . . . 48 ALA HB2 . 26971 1 528 . 1 1 48 48 ALA HB3 H 1 1.405 0.020 . 1 . . . . 48 ALA HB3 . 26971 1 529 . 1 1 48 48 ALA C C 13 177.696 0.400 . 1 . . . . 48 ALA C . 26971 1 530 . 1 1 48 48 ALA CA C 13 55.299 0.400 . 1 . . . . 48 ALA CA . 26971 1 531 . 1 1 48 48 ALA CB C 13 16.684 0.400 . 1 . . . . 48 ALA CB . 26971 1 532 . 1 1 48 48 ALA N N 15 121.217 0.400 . 1 . . . . 48 ALA N . 26971 1 533 . 1 1 49 49 CYS H H 1 8.217 0.020 . 1 . . . . 49 CYS H . 26971 1 534 . 1 1 49 49 CYS HA H 1 4.038 0.020 . 1 . . . . 49 CYS HA . 26971 1 535 . 1 1 49 49 CYS HB2 H 1 3.544 0.020 . 2 . . . . 49 CYS HB2 . 26971 1 536 . 1 1 49 49 CYS HB3 H 1 2.701 0.020 . 2 . . . . 49 CYS HB3 . 26971 1 537 . 1 1 49 49 CYS C C 13 174.309 0.400 . 1 . . . . 49 CYS C . 26971 1 538 . 1 1 49 49 CYS CA C 13 59.792 0.400 . 1 . . . . 49 CYS CA . 26971 1 539 . 1 1 49 49 CYS CB C 13 35.768 0.400 . 1 . . . . 49 CYS CB . 26971 1 540 . 1 1 49 49 CYS N N 15 117.104 0.400 . 1 . . . . 49 CYS N . 26971 1 541 . 1 1 50 50 ASN H H 1 8.284 0.020 . 1 . . . . 50 ASN H . 26971 1 542 . 1 1 50 50 ASN HA H 1 4.465 0.020 . 1 . . . . 50 ASN HA . 26971 1 543 . 1 1 50 50 ASN HB2 H 1 2.866 0.020 . 2 . . . . 50 ASN HB2 . 26971 1 544 . 1 1 50 50 ASN HB3 H 1 2.798 0.020 . 2 . . . . 50 ASN HB3 . 26971 1 545 . 1 1 50 50 ASN HD21 H 1 7.313 0.020 . 2 . . . . 50 ASN HD21 . 26971 1 546 . 1 1 50 50 ASN HD22 H 1 7.212 0.020 . 2 . . . . 50 ASN HD22 . 26971 1 547 . 1 1 50 50 ASN C C 13 177.995 0.400 . 1 . . . . 50 ASN C . 26971 1 548 . 1 1 50 50 ASN CA C 13 56.207 0.400 . 1 . . . . 50 ASN CA . 26971 1 549 . 1 1 50 50 ASN CB C 13 37.964 0.400 . 1 . . . . 50 ASN CB . 26971 1 550 . 1 1 50 50 ASN N N 15 120.298 0.400 . 1 . . . . 50 ASN N . 26971 1 551 . 1 1 50 50 ASN ND2 N 15 114.471 0.400 . 1 . . . . 50 ASN ND2 . 26971 1 552 . 1 1 51 51 CYS H H 1 8.614 0.020 . 1 . . . . 51 CYS H . 26971 1 553 . 1 1 51 51 CYS HA H 1 4.511 0.020 . 1 . . . . 51 CYS HA . 26971 1 554 . 1 1 51 51 CYS HB2 H 1 3.113 0.020 . 2 . . . . 51 CYS HB2 . 26971 1 555 . 1 1 51 51 CYS HB3 H 1 2.918 0.020 . 2 . . . . 51 CYS HB3 . 26971 1 556 . 1 1 51 51 CYS C C 13 176.762 0.400 . 1 . . . . 51 CYS C . 26971 1 557 . 1 1 51 51 CYS CA C 13 56.182 0.400 . 1 . . . . 51 CYS CA . 26971 1 558 . 1 1 51 51 CYS CB C 13 35.631 0.400 . 1 . . . . 51 CYS CB . 26971 1 559 . 1 1 51 51 CYS N N 15 119.226 0.400 . 1 . . . . 51 CYS N . 26971 1 560 . 1 1 52 52 LEU H H 1 8.443 0.020 . 1 . . . . 52 LEU H . 26971 1 561 . 1 1 52 52 LEU HA H 1 3.973 0.020 . 1 . . . . 52 LEU HA . 26971 1 562 . 1 1 52 52 LEU HB2 H 1 2.124 0.020 . 2 . . . . 52 LEU HB2 . 26971 1 563 . 1 1 52 52 LEU HB3 H 1 1.414 0.020 . 2 . . . . 52 LEU HB3 . 26971 1 564 . 1 1 52 52 LEU HG H 1 1.804 0.020 . 1 . . . . 52 LEU HG . 26971 1 565 . 1 1 52 52 LEU HD11 H 1 0.865 0.020 . 2 . . . . 52 LEU HD11 . 26971 1 566 . 1 1 52 52 LEU HD12 H 1 0.865 0.020 . 2 . . . . 52 LEU HD12 . 26971 1 567 . 1 1 52 52 LEU HD13 H 1 0.865 0.020 . 2 . . . . 52 LEU HD13 . 26971 1 568 . 1 1 52 52 LEU HD21 H 1 0.725 0.020 . 2 . . . . 52 LEU HD21 . 26971 1 569 . 1 1 52 52 LEU HD22 H 1 0.725 0.020 . 2 . . . . 52 LEU HD22 . 26971 1 570 . 1 1 52 52 LEU HD23 H 1 0.725 0.020 . 2 . . . . 52 LEU HD23 . 26971 1 571 . 1 1 52 52 LEU C C 13 177.229 0.400 . 1 . . . . 52 LEU C . 26971 1 572 . 1 1 52 52 LEU CA C 13 57.500 0.400 . 1 . . . . 52 LEU CA . 26971 1 573 . 1 1 52 52 LEU CB C 13 40.905 0.400 . 1 . . . . 52 LEU CB . 26971 1 574 . 1 1 52 52 LEU CG C 13 26.457 0.400 . 1 . . . . 52 LEU CG . 26971 1 575 . 1 1 52 52 LEU CD1 C 13 24.815 0.400 . 2 . . . . 52 LEU CD1 . 26971 1 576 . 1 1 52 52 LEU CD2 C 13 22.744 0.400 . 2 . . . . 52 LEU CD2 . 26971 1 577 . 1 1 52 52 LEU N N 15 122.092 0.400 . 1 . . . . 52 LEU N . 26971 1 578 . 1 1 53 53 LYS H H 1 8.411 0.020 . 1 . . . . 53 LYS H . 26971 1 579 . 1 1 53 53 LYS HA H 1 3.982 0.020 . 1 . . . . 53 LYS HA . 26971 1 580 . 1 1 53 53 LYS HB2 H 1 1.987 0.020 . 2 . . . . 53 LYS HB2 . 26971 1 581 . 1 1 53 53 LYS HB3 H 1 1.987 0.020 . 2 . . . . 53 LYS HB3 . 26971 1 582 . 1 1 53 53 LYS HG2 H 1 1.717 0.020 . 2 . . . . 53 LYS HG2 . 26971 1 583 . 1 1 53 53 LYS HG3 H 1 1.392 0.020 . 2 . . . . 53 LYS HG3 . 26971 1 584 . 1 1 53 53 LYS HD2 H 1 1.850 0.020 . 2 . . . . 53 LYS HD2 . 26971 1 585 . 1 1 53 53 LYS HD3 H 1 1.750 0.020 . 2 . . . . 53 LYS HD3 . 26971 1 586 . 1 1 53 53 LYS HE2 H 1 3.051 0.020 . 2 . . . . 53 LYS HE2 . 26971 1 587 . 1 1 53 53 LYS HE3 H 1 3.051 0.020 . 2 . . . . 53 LYS HE3 . 26971 1 588 . 1 1 53 53 LYS C C 13 178.844 0.400 . 1 . . . . 53 LYS C . 26971 1 589 . 1 1 53 53 LYS CA C 13 59.121 0.400 . 1 . . . . 53 LYS CA . 26971 1 590 . 1 1 53 53 LYS CB C 13 32.373 0.400 . 1 . . . . 53 LYS CB . 26971 1 591 . 1 1 53 53 LYS CG C 13 24.310 0.400 . 1 . . . . 53 LYS CG . 26971 1 592 . 1 1 53 53 LYS CD C 13 29.415 0.400 . 1 . . . . 53 LYS CD . 26971 1 593 . 1 1 53 53 LYS CE C 13 41.875 0.400 . 1 . . . . 53 LYS CE . 26971 1 594 . 1 1 53 53 LYS N N 15 120.172 0.400 . 1 . . . . 53 LYS N . 26971 1 595 . 1 1 54 54 SER H H 1 7.923 0.020 . 1 . . . . 54 SER H . 26971 1 596 . 1 1 54 54 SER HA H 1 4.270 0.020 . 1 . . . . 54 SER HA . 26971 1 597 . 1 1 54 54 SER HB2 H 1 4.012 0.020 . 2 . . . . 54 SER HB2 . 26971 1 598 . 1 1 54 54 SER HB3 H 1 4.012 0.020 . 2 . . . . 54 SER HB3 . 26971 1 599 . 1 1 54 54 SER C C 13 176.511 0.400 . 1 . . . . 54 SER C . 26971 1 600 . 1 1 54 54 SER CA C 13 60.491 0.400 . 1 . . . . 54 SER CA . 26971 1 601 . 1 1 54 54 SER CB C 13 62.292 0.400 . 1 . . . . 54 SER CB . 26971 1 602 . 1 1 54 54 SER N N 15 113.898 0.400 . 1 . . . . 54 SER N . 26971 1 603 . 1 1 55 55 ALA H H 1 8.182 0.020 . 1 . . . . 55 ALA H . 26971 1 604 . 1 1 55 55 ALA HA H 1 4.165 0.020 . 1 . . . . 55 ALA HA . 26971 1 605 . 1 1 55 55 ALA HB1 H 1 1.417 0.020 . 1 . . . . 55 ALA HB1 . 26971 1 606 . 1 1 55 55 ALA HB2 H 1 1.417 0.020 . 1 . . . . 55 ALA HB2 . 26971 1 607 . 1 1 55 55 ALA HB3 H 1 1.417 0.020 . 1 . . . . 55 ALA HB3 . 26971 1 608 . 1 1 55 55 ALA C C 13 179.526 0.400 . 1 . . . . 55 ALA C . 26971 1 609 . 1 1 55 55 ALA CA C 13 53.988 0.400 . 1 . . . . 55 ALA CA . 26971 1 610 . 1 1 55 55 ALA CB C 13 17.421 0.400 . 1 . . . . 55 ALA CB . 26971 1 611 . 1 1 55 55 ALA N N 15 124.420 0.400 . 1 . . . . 55 ALA N . 26971 1 612 . 1 1 56 56 ALA H H 1 8.338 0.020 . 1 . . . . 56 ALA H . 26971 1 613 . 1 1 56 56 ALA HA H 1 3.906 0.020 . 1 . . . . 56 ALA HA . 26971 1 614 . 1 1 56 56 ALA HB1 H 1 1.378 0.020 . 1 . . . . 56 ALA HB1 . 26971 1 615 . 1 1 56 56 ALA HB2 H 1 1.378 0.020 . 1 . . . . 56 ALA HB2 . 26971 1 616 . 1 1 56 56 ALA HB3 H 1 1.378 0.020 . 1 . . . . 56 ALA HB3 . 26971 1 617 . 1 1 56 56 ALA C C 13 178.449 0.400 . 1 . . . . 56 ALA C . 26971 1 618 . 1 1 56 56 ALA CA C 13 54.205 0.400 . 1 . . . . 56 ALA CA . 26971 1 619 . 1 1 56 56 ALA CB C 13 16.989 0.400 . 1 . . . . 56 ALA CB . 26971 1 620 . 1 1 56 56 ALA N N 15 119.193 0.400 . 1 . . . . 56 ALA N . 26971 1 621 . 1 1 57 57 GLY H H 1 7.704 0.020 . 1 . . . . 57 GLY H . 26971 1 622 . 1 1 57 57 GLY HA2 H 1 3.991 0.020 . 2 . . . . 57 GLY HA2 . 26971 1 623 . 1 1 57 57 GLY HA3 H 1 3.947 0.020 . 2 . . . . 57 GLY HA3 . 26971 1 624 . 1 1 57 57 GLY C C 13 173.938 0.400 . 1 . . . . 57 GLY C . 26971 1 625 . 1 1 57 57 GLY CA C 13 45.478 0.400 . 1 . . . . 57 GLY CA . 26971 1 626 . 1 1 57 57 GLY N N 15 102.382 0.400 . 1 . . . . 57 GLY N . 26971 1 627 . 1 1 58 58 SER H H 1 7.679 0.020 . 1 . . . . 58 SER H . 26971 1 628 . 1 1 58 58 SER HA H 1 4.595 0.020 . 1 . . . . 58 SER HA . 26971 1 629 . 1 1 58 58 SER HB2 H 1 3.969 0.020 . 2 . . . . 58 SER HB2 . 26971 1 630 . 1 1 58 58 SER HB3 H 1 3.969 0.020 . 2 . . . . 58 SER HB3 . 26971 1 631 . 1 1 58 58 SER C C 13 173.113 0.400 . 1 . . . . 58 SER C . 26971 1 632 . 1 1 58 58 SER CA C 13 58.111 0.400 . 1 . . . . 58 SER CA . 26971 1 633 . 1 1 58 58 SER CB C 13 63.722 0.400 . 1 . . . . 58 SER CB . 26971 1 634 . 1 1 58 58 SER N N 15 114.235 0.400 . 1 . . . . 58 SER N . 26971 1 635 . 1 1 59 59 ILE H H 1 7.347 0.020 . 1 . . . . 59 ILE H . 26971 1 636 . 1 1 59 59 ILE HA H 1 4.192 0.020 . 1 . . . . 59 ILE HA . 26971 1 637 . 1 1 59 59 ILE HB H 1 1.885 0.020 . 1 . . . . 59 ILE HB . 26971 1 638 . 1 1 59 59 ILE HG12 H 1 1.014 0.020 . 2 . . . . 59 ILE HG12 . 26971 1 639 . 1 1 59 59 ILE HG13 H 1 1.729 0.020 . 2 . . . . 59 ILE HG13 . 26971 1 640 . 1 1 59 59 ILE HG21 H 1 0.743 0.020 . 1 . . . . 59 ILE HG21 . 26971 1 641 . 1 1 59 59 ILE HG22 H 1 0.743 0.020 . 1 . . . . 59 ILE HG22 . 26971 1 642 . 1 1 59 59 ILE HG23 H 1 0.743 0.020 . 1 . . . . 59 ILE HG23 . 26971 1 643 . 1 1 59 59 ILE HD11 H 1 0.718 0.020 . 1 . . . . 59 ILE HD11 . 26971 1 644 . 1 1 59 59 ILE HD12 H 1 0.718 0.020 . 1 . . . . 59 ILE HD12 . 26971 1 645 . 1 1 59 59 ILE HD13 H 1 0.718 0.020 . 1 . . . . 59 ILE HD13 . 26971 1 646 . 1 1 59 59 ILE C C 13 175.135 0.400 . 1 . . . . 59 ILE C . 26971 1 647 . 1 1 59 59 ILE CA C 13 60.090 0.400 . 1 . . . . 59 ILE CA . 26971 1 648 . 1 1 59 59 ILE CB C 13 37.210 0.400 . 1 . . . . 59 ILE CB . 26971 1 649 . 1 1 59 59 ILE CG1 C 13 26.209 0.400 . 1 . . . . 59 ILE CG1 . 26971 1 650 . 1 1 59 59 ILE CG2 C 13 17.163 0.400 . 1 . . . . 59 ILE CG2 . 26971 1 651 . 1 1 59 59 ILE CD1 C 13 13.123 0.400 . 1 . . . . 59 ILE CD1 . 26971 1 652 . 1 1 59 59 ILE N N 15 122.385 0.400 . 1 . . . . 59 ILE N . 26971 1 653 . 1 1 60 60 THR H H 1 8.231 0.020 . 1 . . . . 60 THR H . 26971 1 654 . 1 1 60 60 THR HA H 1 4.076 0.020 . 1 . . . . 60 THR HA . 26971 1 655 . 1 1 60 60 THR HB H 1 4.167 0.020 . 1 . . . . 60 THR HB . 26971 1 656 . 1 1 60 60 THR HG1 H 1 4.748 0.020 . 1 . . . . 60 THR HG1 . 26971 1 657 . 1 1 60 60 THR HG21 H 1 1.285 0.020 . 1 . . . . 60 THR HG21 . 26971 1 658 . 1 1 60 60 THR HG22 H 1 1.285 0.020 . 1 . . . . 60 THR HG22 . 26971 1 659 . 1 1 60 60 THR HG23 H 1 1.285 0.020 . 1 . . . . 60 THR HG23 . 26971 1 660 . 1 1 60 60 THR C C 13 174.752 0.400 . 1 . . . . 60 THR C . 26971 1 661 . 1 1 60 60 THR CA C 13 63.810 0.400 . 1 . . . . 60 THR CA . 26971 1 662 . 1 1 60 60 THR CB C 13 68.219 0.400 . 1 . . . . 60 THR CB . 26971 1 663 . 1 1 60 60 THR CG2 C 13 21.459 0.400 . 1 . . . . 60 THR CG2 . 26971 1 664 . 1 1 60 60 THR N N 15 122.044 0.400 . 1 . . . . 60 THR N . 26971 1 665 . 1 1 61 61 LYS H H 1 8.304 0.020 . 1 . . . . 61 LYS H . 26971 1 666 . 1 1 61 61 LYS HA H 1 4.244 0.020 . 1 . . . . 61 LYS HA . 26971 1 667 . 1 1 61 61 LYS HB2 H 1 2.061 0.020 . 2 . . . . 61 LYS HB2 . 26971 1 668 . 1 1 61 61 LYS HB3 H 1 1.733 0.020 . 2 . . . . 61 LYS HB3 . 26971 1 669 . 1 1 61 61 LYS HG2 H 1 1.460 0.020 . 2 . . . . 61 LYS HG2 . 26971 1 670 . 1 1 61 61 LYS HG3 H 1 1.392 0.020 . 2 . . . . 61 LYS HG3 . 26971 1 671 . 1 1 61 61 LYS HD2 H 1 1.713 0.020 . 2 . . . . 61 LYS HD2 . 26971 1 672 . 1 1 61 61 LYS HD3 H 1 1.713 0.020 . 2 . . . . 61 LYS HD3 . 26971 1 673 . 1 1 61 61 LYS HE2 H 1 3.024 0.020 . 2 . . . . 61 LYS HE2 . 26971 1 674 . 1 1 61 61 LYS HE3 H 1 3.024 0.020 . 2 . . . . 61 LYS HE3 . 26971 1 675 . 1 1 61 61 LYS C C 13 174.572 0.400 . 1 . . . . 61 LYS C . 26971 1 676 . 1 1 61 61 LYS CA C 13 55.150 0.400 . 1 . . . . 61 LYS CA . 26971 1 677 . 1 1 61 61 LYS CB C 13 30.266 0.400 . 1 . . . . 61 LYS CB . 26971 1 678 . 1 1 61 61 LYS CG C 13 24.513 0.400 . 1 . . . . 61 LYS CG . 26971 1 679 . 1 1 61 61 LYS CD C 13 28.351 0.400 . 1 . . . . 61 LYS CD . 26971 1 680 . 1 1 61 61 LYS CE C 13 41.527 0.400 . 1 . . . . 61 LYS CE . 26971 1 681 . 1 1 61 61 LYS N N 15 119.851 0.400 . 1 . . . . 61 LYS N . 26971 1 682 . 1 1 62 62 LEU H H 1 7.366 0.020 . 1 . . . . 62 LEU H . 26971 1 683 . 1 1 62 62 LEU HA H 1 3.873 0.020 . 1 . . . . 62 LEU HA . 26971 1 684 . 1 1 62 62 LEU HB2 H 1 1.722 0.020 . 2 . . . . 62 LEU HB2 . 26971 1 685 . 1 1 62 62 LEU HB3 H 1 1.576 0.020 . 2 . . . . 62 LEU HB3 . 26971 1 686 . 1 1 62 62 LEU HG H 1 1.394 0.020 . 1 . . . . 62 LEU HG . 26971 1 687 . 1 1 62 62 LEU HD11 H 1 0.919 0.020 . 2 . . . . 62 LEU HD11 . 26971 1 688 . 1 1 62 62 LEU HD12 H 1 0.919 0.020 . 2 . . . . 62 LEU HD12 . 26971 1 689 . 1 1 62 62 LEU HD13 H 1 0.919 0.020 . 2 . . . . 62 LEU HD13 . 26971 1 690 . 1 1 62 62 LEU HD21 H 1 0.904 0.020 . 2 . . . . 62 LEU HD21 . 26971 1 691 . 1 1 62 62 LEU HD22 H 1 0.904 0.020 . 2 . . . . 62 LEU HD22 . 26971 1 692 . 1 1 62 62 LEU HD23 H 1 0.904 0.020 . 2 . . . . 62 LEU HD23 . 26971 1 693 . 1 1 62 62 LEU C C 13 174.931 0.400 . 1 . . . . 62 LEU C . 26971 1 694 . 1 1 62 62 LEU CA C 13 55.498 0.400 . 1 . . . . 62 LEU CA . 26971 1 695 . 1 1 62 62 LEU CB C 13 41.813 0.400 . 1 . . . . 62 LEU CB . 26971 1 696 . 1 1 62 62 LEU CG C 13 26.364 0.400 . 1 . . . . 62 LEU CG . 26971 1 697 . 1 1 62 62 LEU CD1 C 13 24.004 0.400 . 2 . . . . 62 LEU CD1 . 26971 1 698 . 1 1 62 62 LEU CD2 C 13 25.495 0.400 . 2 . . . . 62 LEU CD2 . 26971 1 699 . 1 1 62 62 LEU N N 15 120.301 0.400 . 1 . . . . 62 LEU N . 26971 1 700 . 1 1 63 63 ASN H H 1 9.092 0.020 . 1 . . . . 63 ASN H . 26971 1 701 . 1 1 63 63 ASN HA H 1 4.889 0.020 . 1 . . . . 63 ASN HA . 26971 1 702 . 1 1 63 63 ASN HB2 H 1 2.671 0.020 . 2 . . . . 63 ASN HB2 . 26971 1 703 . 1 1 63 63 ASN HB3 H 1 2.377 0.020 . 2 . . . . 63 ASN HB3 . 26971 1 704 . 1 1 63 63 ASN HD21 H 1 7.567 0.020 . 2 . . . . 63 ASN HD21 . 26971 1 705 . 1 1 63 63 ASN HD22 H 1 6.917 0.020 . 2 . . . . 63 ASN HD22 . 26971 1 706 . 1 1 63 63 ASN C C 13 174.273 0.400 . 1 . . . . 63 ASN C . 26971 1 707 . 1 1 63 63 ASN CA C 13 51.754 0.400 . 1 . . . . 63 ASN CA . 26971 1 708 . 1 1 63 63 ASN CB C 13 37.838 0.400 . 1 . . . . 63 ASN CB . 26971 1 709 . 1 1 63 63 ASN N N 15 126.712 0.400 . 1 . . . . 63 ASN N . 26971 1 710 . 1 1 63 63 ASN ND2 N 15 113.023 0.400 . 1 . . . . 63 ASN ND2 . 26971 1 711 . 1 1 64 64 THR H H 1 8.615 0.020 . 1 . . . . 64 THR H . 26971 1 712 . 1 1 64 64 THR HA H 1 3.823 0.020 . 1 . . . . 64 THR HA . 26971 1 713 . 1 1 64 64 THR HB H 1 4.273 0.020 . 1 . . . . 64 THR HB . 26971 1 714 . 1 1 64 64 THR HG21 H 1 1.295 0.020 . 1 . . . . 64 THR HG21 . 26971 1 715 . 1 1 64 64 THR HG22 H 1 1.295 0.020 . 1 . . . . 64 THR HG22 . 26971 1 716 . 1 1 64 64 THR HG23 H 1 1.295 0.020 . 1 . . . . 64 THR HG23 . 26971 1 717 . 1 1 64 64 THR C C 13 175.925 0.400 . 1 . . . . 64 THR C . 26971 1 718 . 1 1 64 64 THR CA C 13 64.968 0.400 . 1 . . . . 64 THR CA . 26971 1 719 . 1 1 64 64 THR CB C 13 67.375 0.400 . 1 . . . . 64 THR CB . 26971 1 720 . 1 1 64 64 THR CG2 C 13 21.743 0.400 . 1 . . . . 64 THR CG2 . 26971 1 721 . 1 1 64 64 THR N N 15 119.943 0.400 . 1 . . . . 64 THR N . 26971 1 722 . 1 1 65 65 ASN H H 1 8.206 0.020 . 1 . . . . 65 ASN H . 26971 1 723 . 1 1 65 65 ASN HA H 1 4.511 0.020 . 1 . . . . 65 ASN HA . 26971 1 724 . 1 1 65 65 ASN HB2 H 1 2.948 0.020 . 2 . . . . 65 ASN HB2 . 26971 1 725 . 1 1 65 65 ASN HB3 H 1 2.841 0.020 . 2 . . . . 65 ASN HB3 . 26971 1 726 . 1 1 65 65 ASN HD21 H 1 7.613 0.020 . 2 . . . . 65 ASN HD21 . 26971 1 727 . 1 1 65 65 ASN HD22 H 1 7.011 0.020 . 2 . . . . 65 ASN HD22 . 26971 1 728 . 1 1 65 65 ASN C C 13 177.145 0.400 . 1 . . . . 65 ASN C . 26971 1 729 . 1 1 65 65 ASN CA C 13 55.635 0.400 . 1 . . . . 65 ASN CA . 26971 1 730 . 1 1 65 65 ASN CB C 13 36.956 0.400 . 1 . . . . 65 ASN CB . 26971 1 731 . 1 1 65 65 ASN N N 15 122.305 0.400 . 1 . . . . 65 ASN N . 26971 1 732 . 1 1 65 65 ASN ND2 N 15 113.229 0.400 . 1 . . . . 65 ASN ND2 . 26971 1 733 . 1 1 66 66 ASN H H 1 8.462 0.020 . 1 . . . . 66 ASN H . 26971 1 734 . 1 1 66 66 ASN HA H 1 4.347 0.020 . 1 . . . . 66 ASN HA . 26971 1 735 . 1 1 66 66 ASN HB2 H 1 2.461 0.020 . 2 . . . . 66 ASN HB2 . 26971 1 736 . 1 1 66 66 ASN HB3 H 1 1.595 0.020 . 2 . . . . 66 ASN HB3 . 26971 1 737 . 1 1 66 66 ASN HD21 H 1 6.996 0.020 . 2 . . . . 66 ASN HD21 . 26971 1 738 . 1 1 66 66 ASN HD22 H 1 6.885 0.020 . 2 . . . . 66 ASN HD22 . 26971 1 739 . 1 1 66 66 ASN C C 13 177.025 0.400 . 1 . . . . 66 ASN C . 26971 1 740 . 1 1 66 66 ASN CA C 13 54.286 0.400 . 1 . . . . 66 ASN CA . 26971 1 741 . 1 1 66 66 ASN CB C 13 34.893 0.400 . 1 . . . . 66 ASN CB . 26971 1 742 . 1 1 66 66 ASN N N 15 122.723 0.400 . 1 . . . . 66 ASN N . 26971 1 743 . 1 1 66 66 ASN ND2 N 15 108.603 0.400 . 1 . . . . 66 ASN ND2 . 26971 1 744 . 1 1 67 67 ALA H H 1 8.171 0.020 . 1 . . . . 67 ALA H . 26971 1 745 . 1 1 67 67 ALA HA H 1 3.887 0.020 . 1 . . . . 67 ALA HA . 26971 1 746 . 1 1 67 67 ALA HB1 H 1 1.450 0.020 . 1 . . . . 67 ALA HB1 . 26971 1 747 . 1 1 67 67 ALA HB2 H 1 1.450 0.020 . 1 . . . . 67 ALA HB2 . 26971 1 748 . 1 1 67 67 ALA HB3 H 1 1.450 0.020 . 1 . . . . 67 ALA HB3 . 26971 1 749 . 1 1 67 67 ALA C C 13 176.403 0.400 . 1 . . . . 67 ALA C . 26971 1 750 . 1 1 67 67 ALA CA C 13 55.153 0.400 . 1 . . . . 67 ALA CA . 26971 1 751 . 1 1 67 67 ALA CB C 13 17.149 0.400 . 1 . . . . 67 ALA CB . 26971 1 752 . 1 1 67 67 ALA N N 15 122.006 0.400 . 1 . . . . 67 ALA N . 26971 1 753 . 1 1 68 68 ALA H H 1 7.760 0.020 . 1 . . . . 68 ALA H . 26971 1 754 . 1 1 68 68 ALA HA H 1 4.188 0.020 . 1 . . . . 68 ALA HA . 26971 1 755 . 1 1 68 68 ALA HB1 H 1 1.568 0.020 . 1 . . . . 68 ALA HB1 . 26971 1 756 . 1 1 68 68 ALA HB2 H 1 1.568 0.020 . 1 . . . . 68 ALA HB2 . 26971 1 757 . 1 1 68 68 ALA HB3 H 1 1.568 0.020 . 1 . . . . 68 ALA HB3 . 26971 1 758 . 1 1 68 68 ALA C C 13 179.024 0.400 . 1 . . . . 68 ALA C . 26971 1 759 . 1 1 68 68 ALA CA C 13 53.511 0.400 . 1 . . . . 68 ALA CA . 26971 1 760 . 1 1 68 68 ALA CB C 13 17.741 0.400 . 1 . . . . 68 ALA CB . 26971 1 761 . 1 1 68 68 ALA N N 15 116.755 0.400 . 1 . . . . 68 ALA N . 26971 1 762 . 1 1 69 69 ALA H H 1 7.708 0.020 . 1 . . . . 69 ALA H . 26971 1 763 . 1 1 69 69 ALA HA H 1 4.378 0.020 . 1 . . . . 69 ALA HA . 26971 1 764 . 1 1 69 69 ALA HB1 H 1 1.596 0.020 . 1 . . . . 69 ALA HB1 . 26971 1 765 . 1 1 69 69 ALA HB2 H 1 1.596 0.020 . 1 . . . . 69 ALA HB2 . 26971 1 766 . 1 1 69 69 ALA HB3 H 1 1.596 0.020 . 1 . . . . 69 ALA HB3 . 26971 1 767 . 1 1 69 69 ALA C C 13 177.564 0.400 . 1 . . . . 69 ALA C . 26971 1 768 . 1 1 69 69 ALA CA C 13 52.059 0.400 . 1 . . . . 69 ALA CA . 26971 1 769 . 1 1 69 69 ALA CB C 13 18.890 0.400 . 1 . . . . 69 ALA CB . 26971 1 770 . 1 1 69 69 ALA N N 15 118.226 0.400 . 1 . . . . 69 ALA N . 26971 1 771 . 1 1 70 70 LEU H H 1 7.596 0.020 . 1 . . . . 70 LEU H . 26971 1 772 . 1 1 70 70 LEU HA H 1 4.196 0.020 . 1 . . . . 70 LEU HA . 26971 1 773 . 1 1 70 70 LEU HB2 H 1 2.203 0.020 . 2 . . . . 70 LEU HB2 . 26971 1 774 . 1 1 70 70 LEU HB3 H 1 2.023 0.020 . 2 . . . . 70 LEU HB3 . 26971 1 775 . 1 1 70 70 LEU HG H 1 1.521 0.020 . 1 . . . . 70 LEU HG . 26971 1 776 . 1 1 70 70 LEU HD11 H 1 1.086 0.020 . 2 . . . . 70 LEU HD11 . 26971 1 777 . 1 1 70 70 LEU HD12 H 1 1.086 0.020 . 2 . . . . 70 LEU HD12 . 26971 1 778 . 1 1 70 70 LEU HD13 H 1 1.086 0.020 . 2 . . . . 70 LEU HD13 . 26971 1 779 . 1 1 70 70 LEU HD21 H 1 0.983 0.020 . 2 . . . . 70 LEU HD21 . 26971 1 780 . 1 1 70 70 LEU HD22 H 1 0.983 0.020 . 2 . . . . 70 LEU HD22 . 26971 1 781 . 1 1 70 70 LEU HD23 H 1 0.983 0.020 . 2 . . . . 70 LEU HD23 . 26971 1 782 . 1 1 70 70 LEU CA C 13 59.873 0.400 . 1 . . . . 70 LEU CA . 26971 1 783 . 1 1 70 70 LEU CB C 13 38.964 0.400 . 1 . . . . 70 LEU CB . 26971 1 784 . 1 1 70 70 LEU CG C 13 27.007 0.400 . 1 . . . . 70 LEU CG . 26971 1 785 . 1 1 70 70 LEU CD1 C 13 24.728 0.400 . 2 . . . . 70 LEU CD1 . 26971 1 786 . 1 1 70 70 LEU CD2 C 13 25.086 0.400 . 2 . . . . 70 LEU CD2 . 26971 1 787 . 1 1 70 70 LEU N N 15 117.821 0.400 . 1 . . . . 70 LEU N . 26971 1 788 . 1 1 71 71 PRO HA H 1 3.917 0.020 . 1 . . . . 71 PRO HA . 26971 1 789 . 1 1 71 71 PRO HB2 H 1 2.125 0.020 . 2 . . . . 71 PRO HB2 . 26971 1 790 . 1 1 71 71 PRO HB3 H 1 2.043 0.020 . 2 . . . . 71 PRO HB3 . 26971 1 791 . 1 1 71 71 PRO HG2 H 1 2.393 0.020 . 2 . . . . 71 PRO HG2 . 26971 1 792 . 1 1 71 71 PRO HG3 H 1 1.719 0.020 . 2 . . . . 71 PRO HG3 . 26971 1 793 . 1 1 71 71 PRO HD2 H 1 3.749 0.020 . 2 . . . . 71 PRO HD2 . 26971 1 794 . 1 1 71 71 PRO HD3 H 1 3.856 0.020 . 2 . . . . 71 PRO HD3 . 26971 1 795 . 1 1 71 71 PRO C C 13 178.210 0.400 . 1 . . . . 71 PRO C . 26971 1 796 . 1 1 71 71 PRO CA C 13 66.551 0.400 . 1 . . . . 71 PRO CA . 26971 1 797 . 1 1 71 71 PRO CB C 13 29.991 0.400 . 1 . . . . 71 PRO CB . 26971 1 798 . 1 1 71 71 PRO CG C 13 28.422 0.400 . 1 . . . . 71 PRO CG . 26971 1 799 . 1 1 71 71 PRO CD C 13 48.697 0.400 . 1 . . . . 71 PRO CD . 26971 1 800 . 1 1 72 72 GLY H H 1 8.446 0.020 . 1 . . . . 72 GLY H . 26971 1 801 . 1 1 72 72 GLY HA2 H 1 3.933 0.020 . 2 . . . . 72 GLY HA2 . 26971 1 802 . 1 1 72 72 GLY HA3 H 1 3.933 0.020 . 2 . . . . 72 GLY HA3 . 26971 1 803 . 1 1 72 72 GLY C C 13 178.066 0.400 . 1 . . . . 72 GLY C . 26971 1 804 . 1 1 72 72 GLY CA C 13 46.484 0.400 . 1 . . . . 72 GLY CA . 26971 1 805 . 1 1 72 72 GLY N N 15 106.127 0.400 . 1 . . . . 72 GLY N . 26971 1 806 . 1 1 73 73 LYS H H 1 8.411 0.020 . 1 . . . . 73 LYS H . 26971 1 807 . 1 1 73 73 LYS HA H 1 4.199 0.020 . 1 . . . . 73 LYS HA . 26971 1 808 . 1 1 73 73 LYS HB2 H 1 1.940 0.020 . 2 . . . . 73 LYS HB2 . 26971 1 809 . 1 1 73 73 LYS HB3 H 1 1.607 0.020 . 2 . . . . 73 LYS HB3 . 26971 1 810 . 1 1 73 73 LYS HG2 H 1 1.592 0.020 . 2 . . . . 73 LYS HG2 . 26971 1 811 . 1 1 73 73 LYS HG3 H 1 1.549 0.020 . 2 . . . . 73 LYS HG3 . 26971 1 812 . 1 1 73 73 LYS HD2 H 1 1.682 0.020 . 2 . . . . 73 LYS HD2 . 26971 1 813 . 1 1 73 73 LYS HD3 H 1 1.682 0.020 . 2 . . . . 73 LYS HD3 . 26971 1 814 . 1 1 73 73 LYS HE2 H 1 3.119 0.020 . 2 . . . . 73 LYS HE2 . 26971 1 815 . 1 1 73 73 LYS HE3 H 1 2.995 0.020 . 2 . . . . 73 LYS HE3 . 26971 1 816 . 1 1 73 73 LYS C C 13 177.971 0.400 . 1 . . . . 73 LYS C . 26971 1 817 . 1 1 73 73 LYS CA C 13 57.567 0.400 . 1 . . . . 73 LYS CA . 26971 1 818 . 1 1 73 73 LYS CB C 13 32.063 0.400 . 1 . . . . 73 LYS CB . 26971 1 819 . 1 1 73 73 LYS CG C 13 24.916 0.400 . 1 . . . . 73 LYS CG . 26971 1 820 . 1 1 73 73 LYS CD C 13 27.969 0.400 . 1 . . . . 73 LYS CD . 26971 1 821 . 1 1 73 73 LYS CE C 13 41.589 0.400 . 1 . . . . 73 LYS CE . 26971 1 822 . 1 1 73 73 LYS N N 15 121.507 0.400 . 1 . . . . 73 LYS N . 26971 1 823 . 1 1 74 74 CYS H H 1 7.861 0.020 . 1 . . . . 74 CYS H . 26971 1 824 . 1 1 74 74 CYS HA H 1 4.952 0.020 . 1 . . . . 74 CYS HA . 26971 1 825 . 1 1 74 74 CYS HB2 H 1 3.189 0.020 . 2 . . . . 74 CYS HB2 . 26971 1 826 . 1 1 74 74 CYS HB3 H 1 2.678 0.020 . 2 . . . . 74 CYS HB3 . 26971 1 827 . 1 1 74 74 CYS C C 13 174.381 0.400 . 1 . . . . 74 CYS C . 26971 1 828 . 1 1 74 74 CYS CA C 13 51.869 0.400 . 1 . . . . 74 CYS CA . 26971 1 829 . 1 1 74 74 CYS CB C 13 34.950 0.400 . 1 . . . . 74 CYS CB . 26971 1 830 . 1 1 74 74 CYS N N 15 114.653 0.400 . 1 . . . . 74 CYS N . 26971 1 831 . 1 1 75 75 GLY H H 1 7.952 0.020 . 1 . . . . 75 GLY H . 26971 1 832 . 1 1 75 75 GLY HA2 H 1 4.035 0.020 . 2 . . . . 75 GLY HA2 . 26971 1 833 . 1 1 75 75 GLY HA3 H 1 3.898 0.020 . 2 . . . . 75 GLY HA3 . 26971 1 834 . 1 1 75 75 GLY C C 13 173.747 0.400 . 1 . . . . 75 GLY C . 26971 1 835 . 1 1 75 75 GLY CA C 13 45.919 0.400 . 1 . . . . 75 GLY CA . 26971 1 836 . 1 1 75 75 GLY N N 15 109.784 0.400 . 1 . . . . 75 GLY N . 26971 1 837 . 1 1 76 76 VAL H H 1 8.128 0.020 . 1 . . . . 76 VAL H . 26971 1 838 . 1 1 76 76 VAL HA H 1 4.384 0.020 . 1 . . . . 76 VAL HA . 26971 1 839 . 1 1 76 76 VAL HB H 1 1.912 0.020 . 1 . . . . 76 VAL HB . 26971 1 840 . 1 1 76 76 VAL HG11 H 1 0.791 0.020 . 2 . . . . 76 VAL HG11 . 26971 1 841 . 1 1 76 76 VAL HG12 H 1 0.791 0.020 . 2 . . . . 76 VAL HG12 . 26971 1 842 . 1 1 76 76 VAL HG13 H 1 0.791 0.020 . 2 . . . . 76 VAL HG13 . 26971 1 843 . 1 1 76 76 VAL HG21 H 1 0.712 0.020 . 2 . . . . 76 VAL HG21 . 26971 1 844 . 1 1 76 76 VAL HG22 H 1 0.712 0.020 . 2 . . . . 76 VAL HG22 . 26971 1 845 . 1 1 76 76 VAL HG23 H 1 0.712 0.020 . 2 . . . . 76 VAL HG23 . 26971 1 846 . 1 1 76 76 VAL C C 13 173.184 0.400 . 1 . . . . 76 VAL C . 26971 1 847 . 1 1 76 76 VAL CA C 13 59.346 0.400 . 1 . . . . 76 VAL CA . 26971 1 848 . 1 1 76 76 VAL CB C 13 33.210 0.400 . 1 . . . . 76 VAL CB . 26971 1 849 . 1 1 76 76 VAL CG1 C 13 21.141 0.400 . 2 . . . . 76 VAL CG1 . 26971 1 850 . 1 1 76 76 VAL CG2 C 13 19.232 0.400 . 2 . . . . 76 VAL CG2 . 26971 1 851 . 1 1 76 76 VAL N N 15 116.165 0.400 . 1 . . . . 76 VAL N . 26971 1 852 . 1 1 77 77 ASN H H 1 8.433 0.020 . 1 . . . . 77 ASN H . 26971 1 853 . 1 1 77 77 ASN HA H 1 4.770 0.020 . 1 . . . . 77 ASN HA . 26971 1 854 . 1 1 77 77 ASN HB2 H 1 2.689 0.020 . 2 . . . . 77 ASN HB2 . 26971 1 855 . 1 1 77 77 ASN HB3 H 1 2.597 0.020 . 2 . . . . 77 ASN HB3 . 26971 1 856 . 1 1 77 77 ASN HD21 H 1 7.501 0.020 . 2 . . . . 77 ASN HD21 . 26971 1 857 . 1 1 77 77 ASN HD22 H 1 6.784 0.020 . 2 . . . . 77 ASN HD22 . 26971 1 858 . 1 1 77 77 ASN C C 13 173.495 0.400 . 1 . . . . 77 ASN C . 26971 1 859 . 1 1 77 77 ASN CA C 13 51.603 0.400 . 1 . . . . 77 ASN CA . 26971 1 860 . 1 1 77 77 ASN CB C 13 38.969 0.400 . 1 . . . . 77 ASN CB . 26971 1 861 . 1 1 77 77 ASN N N 15 122.004 0.400 . 1 . . . . 77 ASN N . 26971 1 862 . 1 1 77 77 ASN ND2 N 15 112.406 0.400 . 1 . . . . 77 ASN ND2 . 26971 1 863 . 1 1 78 78 ILE H H 1 8.111 0.020 . 1 . . . . 78 ILE H . 26971 1 864 . 1 1 78 78 ILE HA H 1 4.531 0.020 . 1 . . . . 78 ILE HA . 26971 1 865 . 1 1 78 78 ILE HB H 1 1.622 0.020 . 1 . . . . 78 ILE HB . 26971 1 866 . 1 1 78 78 ILE HG12 H 1 0.920 0.020 . 2 . . . . 78 ILE HG12 . 26971 1 867 . 1 1 78 78 ILE HG13 H 1 1.469 0.020 . 2 . . . . 78 ILE HG13 . 26971 1 868 . 1 1 78 78 ILE HG21 H 1 0.752 0.020 . 1 . . . . 78 ILE HG21 . 26971 1 869 . 1 1 78 78 ILE HG22 H 1 0.752 0.020 . 1 . . . . 78 ILE HG22 . 26971 1 870 . 1 1 78 78 ILE HG23 H 1 0.752 0.020 . 1 . . . . 78 ILE HG23 . 26971 1 871 . 1 1 78 78 ILE HD11 H 1 0.647 0.020 . 1 . . . . 78 ILE HD11 . 26971 1 872 . 1 1 78 78 ILE HD12 H 1 0.647 0.020 . 1 . . . . 78 ILE HD12 . 26971 1 873 . 1 1 78 78 ILE HD13 H 1 0.647 0.020 . 1 . . . . 78 ILE HD13 . 26971 1 874 . 1 1 78 78 ILE CA C 13 57.271 0.400 . 1 . . . . 78 ILE CA . 26971 1 875 . 1 1 78 78 ILE CB C 13 38.937 0.400 . 1 . . . . 78 ILE CB . 26971 1 876 . 1 1 78 78 ILE CG1 C 13 25.731 0.400 . 1 . . . . 78 ILE CG1 . 26971 1 877 . 1 1 78 78 ILE CG2 C 13 17.233 0.400 . 1 . . . . 78 ILE CG2 . 26971 1 878 . 1 1 78 78 ILE CD1 C 13 12.276 0.400 . 1 . . . . 78 ILE CD1 . 26971 1 879 . 1 1 78 78 ILE N N 15 121.212 0.400 . 1 . . . . 78 ILE N . 26971 1 880 . 1 1 79 79 PRO HA H 1 4.530 0.020 . 1 . . . . 79 PRO HA . 26971 1 881 . 1 1 79 79 PRO HB2 H 1 2.031 0.020 . 2 . . . . 79 PRO HB2 . 26971 1 882 . 1 1 79 79 PRO HB3 H 1 2.008 0.020 . 2 . . . . 79 PRO HB3 . 26971 1 883 . 1 1 79 79 PRO HG2 H 1 2.022 0.020 . 2 . . . . 79 PRO HG2 . 26971 1 884 . 1 1 79 79 PRO HG3 H 1 1.649 0.020 . 2 . . . . 79 PRO HG3 . 26971 1 885 . 1 1 79 79 PRO HD2 H 1 3.719 0.020 . 2 . . . . 79 PRO HD2 . 26971 1 886 . 1 1 79 79 PRO HD3 H 1 3.461 0.020 . 2 . . . . 79 PRO HD3 . 26971 1 887 . 1 1 79 79 PRO C C 13 174.297 0.400 . 1 . . . . 79 PRO C . 26971 1 888 . 1 1 79 79 PRO CA C 13 62.860 0.400 . 1 . . . . 79 PRO CA . 26971 1 889 . 1 1 79 79 PRO CB C 13 30.320 0.400 . 1 . . . . 79 PRO CB . 26971 1 890 . 1 1 79 79 PRO CG C 13 26.252 0.400 . 1 . . . . 79 PRO CG . 26971 1 891 . 1 1 79 79 PRO CD C 13 50.079 0.400 . 1 . . . . 79 PRO CD . 26971 1 892 . 1 1 80 80 TYR H H 1 6.791 0.020 . 1 . . . . 80 TYR H . 26971 1 893 . 1 1 80 80 TYR HA H 1 4.647 0.020 . 1 . . . . 80 TYR HA . 26971 1 894 . 1 1 80 80 TYR HB2 H 1 3.006 0.020 . 2 . . . . 80 TYR HB2 . 26971 1 895 . 1 1 80 80 TYR HB3 H 1 2.535 0.020 . 2 . . . . 80 TYR HB3 . 26971 1 896 . 1 1 80 80 TYR HD1 H 1 6.943 0.020 . 1 . . . . 80 TYR HD1 . 26971 1 897 . 1 1 80 80 TYR HD2 H 1 6.943 0.020 . 1 . . . . 80 TYR HD2 . 26971 1 898 . 1 1 80 80 TYR HE1 H 1 6.891 0.020 . 1 . . . . 80 TYR HE1 . 26971 1 899 . 1 1 80 80 TYR HE2 H 1 6.891 0.020 . 1 . . . . 80 TYR HE2 . 26971 1 900 . 1 1 80 80 TYR C C 13 173.663 0.400 . 1 . . . . 80 TYR C . 26971 1 901 . 1 1 80 80 TYR CA C 13 55.465 0.400 . 1 . . . . 80 TYR CA . 26971 1 902 . 1 1 80 80 TYR CB C 13 39.981 0.400 . 1 . . . . 80 TYR CB . 26971 1 903 . 1 1 80 80 TYR CD1 C 13 132.338 0.400 . 3 . . . . 80 TYR CD1 . 26971 1 904 . 1 1 80 80 TYR CE1 C 13 118.199 0.400 . 3 . . . . 80 TYR CE1 . 26971 1 905 . 1 1 80 80 TYR N N 15 117.582 0.400 . 1 . . . . 80 TYR N . 26971 1 906 . 1 1 81 81 LYS H H 1 8.458 0.020 . 1 . . . . 81 LYS H . 26971 1 907 . 1 1 81 81 LYS HA H 1 4.376 0.020 . 1 . . . . 81 LYS HA . 26971 1 908 . 1 1 81 81 LYS HB2 H 1 1.671 0.020 . 2 . . . . 81 LYS HB2 . 26971 1 909 . 1 1 81 81 LYS HB3 H 1 1.801 0.020 . 2 . . . . 81 LYS HB3 . 26971 1 910 . 1 1 81 81 LYS HG2 H 1 1.347 0.020 . 2 . . . . 81 LYS HG2 . 26971 1 911 . 1 1 81 81 LYS HG3 H 1 1.400 0.020 . 2 . . . . 81 LYS HG3 . 26971 1 912 . 1 1 81 81 LYS HD2 H 1 1.660 0.020 . 2 . . . . 81 LYS HD2 . 26971 1 913 . 1 1 81 81 LYS HD3 H 1 1.660 0.020 . 2 . . . . 81 LYS HD3 . 26971 1 914 . 1 1 81 81 LYS HE2 H 1 2.989 0.020 . 2 . . . . 81 LYS HE2 . 26971 1 915 . 1 1 81 81 LYS HE3 H 1 2.989 0.020 . 2 . . . . 81 LYS HE3 . 26971 1 916 . 1 1 81 81 LYS C C 13 176.272 0.400 . 1 . . . . 81 LYS C . 26971 1 917 . 1 1 81 81 LYS CA C 13 54.898 0.400 . 1 . . . . 81 LYS CA . 26971 1 918 . 1 1 81 81 LYS CB C 13 32.198 0.400 . 1 . . . . 81 LYS CB . 26971 1 919 . 1 1 81 81 LYS CG C 13 23.801 0.400 . 1 . . . . 81 LYS CG . 26971 1 920 . 1 1 81 81 LYS CD C 13 28.336 0.400 . 1 . . . . 81 LYS CD . 26971 1 921 . 1 1 81 81 LYS CE C 13 41.498 0.400 . 1 . . . . 81 LYS CE . 26971 1 922 . 1 1 81 81 LYS N N 15 121.627 0.400 . 1 . . . . 81 LYS N . 26971 1 923 . 1 1 82 82 ILE H H 1 8.658 0.020 . 1 . . . . 82 ILE H . 26971 1 924 . 1 1 82 82 ILE HA H 1 4.094 0.020 . 1 . . . . 82 ILE HA . 26971 1 925 . 1 1 82 82 ILE HB H 1 1.851 0.020 . 1 . . . . 82 ILE HB . 26971 1 926 . 1 1 82 82 ILE HG12 H 1 1.643 0.020 . 2 . . . . 82 ILE HG12 . 26971 1 927 . 1 1 82 82 ILE HG13 H 1 1.127 0.020 . 2 . . . . 82 ILE HG13 . 26971 1 928 . 1 1 82 82 ILE HG21 H 1 0.826 0.020 . 1 . . . . 82 ILE HG21 . 26971 1 929 . 1 1 82 82 ILE HG22 H 1 0.826 0.020 . 1 . . . . 82 ILE HG22 . 26971 1 930 . 1 1 82 82 ILE HG23 H 1 0.826 0.020 . 1 . . . . 82 ILE HG23 . 26971 1 931 . 1 1 82 82 ILE HD11 H 1 0.893 0.020 . 1 . . . . 82 ILE HD11 . 26971 1 932 . 1 1 82 82 ILE HD12 H 1 0.893 0.020 . 1 . . . . 82 ILE HD12 . 26971 1 933 . 1 1 82 82 ILE HD13 H 1 0.893 0.020 . 1 . . . . 82 ILE HD13 . 26971 1 934 . 1 1 82 82 ILE C C 13 172.742 0.400 . 1 . . . . 82 ILE C . 26971 1 935 . 1 1 82 82 ILE CA C 13 60.841 0.400 . 1 . . . . 82 ILE CA . 26971 1 936 . 1 1 82 82 ILE CB C 13 36.895 0.400 . 1 . . . . 82 ILE CB . 26971 1 937 . 1 1 82 82 ILE CG1 C 13 26.912 0.400 . 1 . . . . 82 ILE CG1 . 26971 1 938 . 1 1 82 82 ILE CG2 C 13 16.535 0.400 . 1 . . . . 82 ILE CG2 . 26971 1 939 . 1 1 82 82 ILE CD1 C 13 12.619 0.400 . 1 . . . . 82 ILE CD1 . 26971 1 940 . 1 1 82 82 ILE N N 15 124.823 0.400 . 1 . . . . 82 ILE N . 26971 1 941 . 1 1 83 83 SER H H 1 7.497 0.020 . 1 . . . . 83 SER H . 26971 1 942 . 1 1 83 83 SER HA H 1 4.640 0.020 . 1 . . . . 83 SER HA . 26971 1 943 . 1 1 83 83 SER HB2 H 1 3.999 0.020 . 2 . . . . 83 SER HB2 . 26971 1 944 . 1 1 83 83 SER HB3 H 1 3.671 0.020 . 2 . . . . 83 SER HB3 . 26971 1 945 . 1 1 83 83 SER C C 13 174.046 0.400 . 1 . . . . 83 SER C . 26971 1 946 . 1 1 83 83 SER CA C 13 56.076 0.400 . 1 . . . . 83 SER CA . 26971 1 947 . 1 1 83 83 SER CB C 13 64.066 0.400 . 1 . . . . 83 SER CB . 26971 1 948 . 1 1 83 83 SER N N 15 118.784 0.400 . 1 . . . . 83 SER N . 26971 1 949 . 1 1 84 84 THR H H 1 8.537 0.020 . 1 . . . . 84 THR H . 26971 1 950 . 1 1 84 84 THR HA H 1 4.246 0.020 . 1 . . . . 84 THR HA . 26971 1 951 . 1 1 84 84 THR HB H 1 4.383 0.020 . 1 . . . . 84 THR HB . 26971 1 952 . 1 1 84 84 THR HG1 H 1 4.760 0.020 . 1 . . . . 84 THR HG1 . 26971 1 953 . 1 1 84 84 THR HG21 H 1 1.261 0.020 . 1 . . . . 84 THR HG21 . 26971 1 954 . 1 1 84 84 THR HG22 H 1 1.261 0.020 . 1 . . . . 84 THR HG22 . 26971 1 955 . 1 1 84 84 THR HG23 H 1 1.261 0.020 . 1 . . . . 84 THR HG23 . 26971 1 956 . 1 1 84 84 THR C C 13 174.692 0.400 . 1 . . . . 84 THR C . 26971 1 957 . 1 1 84 84 THR CA C 13 63.242 0.400 . 1 . . . . 84 THR CA . 26971 1 958 . 1 1 84 84 THR CB C 13 68.180 0.400 . 1 . . . . 84 THR CB . 26971 1 959 . 1 1 84 84 THR CG2 C 13 21.898 0.400 . 1 . . . . 84 THR CG2 . 26971 1 960 . 1 1 84 84 THR N N 15 113.462 0.400 . 1 . . . . 84 THR N . 26971 1 961 . 1 1 85 85 THR H H 1 7.952 0.020 . 1 . . . . 85 THR H . 26971 1 962 . 1 1 85 85 THR HA H 1 4.418 0.020 . 1 . . . . 85 THR HA . 26971 1 963 . 1 1 85 85 THR HB H 1 4.427 0.020 . 1 . . . . 85 THR HB . 26971 1 964 . 1 1 85 85 THR HG1 H 1 5.012 0.020 . 1 . . . . 85 THR HG1 . 26971 1 965 . 1 1 85 85 THR HG21 H 1 1.163 0.020 . 1 . . . . 85 THR HG21 . 26971 1 966 . 1 1 85 85 THR HG22 H 1 1.163 0.020 . 1 . . . . 85 THR HG22 . 26971 1 967 . 1 1 85 85 THR HG23 H 1 1.163 0.020 . 1 . . . . 85 THR HG23 . 26971 1 968 . 1 1 85 85 THR C C 13 174.704 0.400 . 1 . . . . 85 THR C . 26971 1 969 . 1 1 85 85 THR CA C 13 60.798 0.400 . 1 . . . . 85 THR CA . 26971 1 970 . 1 1 85 85 THR CB C 13 68.516 0.400 . 1 . . . . 85 THR CB . 26971 1 971 . 1 1 85 85 THR CG2 C 13 20.917 0.400 . 1 . . . . 85 THR CG2 . 26971 1 972 . 1 1 85 85 THR N N 15 110.180 0.400 . 1 . . . . 85 THR N . 26971 1 973 . 1 1 86 86 THR H H 1 7.585 0.020 . 1 . . . . 86 THR H . 26971 1 974 . 1 1 86 86 THR HA H 1 4.009 0.020 . 1 . . . . 86 THR HA . 26971 1 975 . 1 1 86 86 THR HB H 1 4.089 0.020 . 1 . . . . 86 THR HB . 26971 1 976 . 1 1 86 86 THR HG21 H 1 1.164 0.020 . 1 . . . . 86 THR HG21 . 26971 1 977 . 1 1 86 86 THR HG22 H 1 1.164 0.020 . 1 . . . . 86 THR HG22 . 26971 1 978 . 1 1 86 86 THR HG23 H 1 1.164 0.020 . 1 . . . . 86 THR HG23 . 26971 1 979 . 1 1 86 86 THR C C 13 172.000 0.400 . 1 . . . . 86 THR C . 26971 1 980 . 1 1 86 86 THR CA C 13 62.991 0.400 . 1 . . . . 86 THR CA . 26971 1 981 . 1 1 86 86 THR CB C 13 69.321 0.400 . 1 . . . . 86 THR CB . 26971 1 982 . 1 1 86 86 THR CG2 C 13 21.219 0.400 . 1 . . . . 86 THR CG2 . 26971 1 983 . 1 1 86 86 THR N N 15 120.258 0.400 . 1 . . . . 86 THR N . 26971 1 984 . 1 1 87 87 ASN H H 1 8.656 0.020 . 1 . . . . 87 ASN H . 26971 1 985 . 1 1 87 87 ASN HA H 1 4.795 0.020 . 1 . . . . 87 ASN HA . 26971 1 986 . 1 1 87 87 ASN HB2 H 1 3.080 0.020 . 2 . . . . 87 ASN HB2 . 26971 1 987 . 1 1 87 87 ASN HB3 H 1 2.780 0.020 . 2 . . . . 87 ASN HB3 . 26971 1 988 . 1 1 87 87 ASN HD21 H 1 7.636 0.020 . 2 . . . . 87 ASN HD21 . 26971 1 989 . 1 1 87 87 ASN HD22 H 1 7.096 0.020 . 2 . . . . 87 ASN HD22 . 26971 1 990 . 1 1 87 87 ASN C C 13 175.972 0.400 . 1 . . . . 87 ASN C . 26971 1 991 . 1 1 87 87 ASN CA C 13 51.327 0.400 . 1 . . . . 87 ASN CA . 26971 1 992 . 1 1 87 87 ASN CB C 13 38.290 0.400 . 1 . . . . 87 ASN CB . 26971 1 993 . 1 1 87 87 ASN N N 15 123.392 0.400 . 1 . . . . 87 ASN N . 26971 1 994 . 1 1 87 87 ASN ND2 N 15 112.091 0.400 . 1 . . . . 87 ASN ND2 . 26971 1 995 . 1 1 88 88 CYS H H 1 8.824 0.020 . 1 . . . . 88 CYS H . 26971 1 996 . 1 1 88 88 CYS HA H 1 4.421 0.020 . 1 . . . . 88 CYS HA . 26971 1 997 . 1 1 88 88 CYS HB2 H 1 3.196 0.020 . 2 . . . . 88 CYS HB2 . 26971 1 998 . 1 1 88 88 CYS HB3 H 1 2.912 0.020 . 2 . . . . 88 CYS HB3 . 26971 1 999 . 1 1 88 88 CYS C C 13 174.764 0.400 . 1 . . . . 88 CYS C . 26971 1 1000 . 1 1 88 88 CYS CA C 13 55.612 0.400 . 1 . . . . 88 CYS CA . 26971 1 1001 . 1 1 88 88 CYS CB C 13 35.556 0.400 . 1 . . . . 88 CYS CB . 26971 1 1002 . 1 1 88 88 CYS N N 15 122.152 0.400 . 1 . . . . 88 CYS N . 26971 1 1003 . 1 1 89 89 ASN H H 1 8.356 0.020 . 1 . . . . 89 ASN H . 26971 1 1004 . 1 1 89 89 ASN HA H 1 4.635 0.020 . 1 . . . . 89 ASN HA . 26971 1 1005 . 1 1 89 89 ASN HB2 H 1 2.859 0.020 . 2 . . . . 89 ASN HB2 . 26971 1 1006 . 1 1 89 89 ASN HB3 H 1 2.859 0.020 . 2 . . . . 89 ASN HB3 . 26971 1 1007 . 1 1 89 89 ASN HD21 H 1 7.586 0.020 . 2 . . . . 89 ASN HD21 . 26971 1 1008 . 1 1 89 89 ASN HD22 H 1 6.961 0.020 . 2 . . . . 89 ASN HD22 . 26971 1 1009 . 1 1 89 89 ASN C C 13 175.314 0.400 . 1 . . . . 89 ASN C . 26971 1 1010 . 1 1 89 89 ASN CA C 13 53.796 0.400 . 1 . . . . 89 ASN CA . 26971 1 1011 . 1 1 89 89 ASN CB C 13 37.743 0.400 . 1 . . . . 89 ASN CB . 26971 1 1012 . 1 1 89 89 ASN N N 15 115.681 0.400 . 1 . . . . 89 ASN N . 26971 1 1013 . 1 1 89 89 ASN ND2 N 15 112.914 0.400 . 1 . . . . 89 ASN ND2 . 26971 1 1014 . 1 1 90 90 THR H H 1 7.695 0.020 . 1 . . . . 90 THR H . 26971 1 1015 . 1 1 90 90 THR HA H 1 4.398 0.020 . 1 . . . . 90 THR HA . 26971 1 1016 . 1 1 90 90 THR HB H 1 4.414 0.020 . 1 . . . . 90 THR HB . 26971 1 1017 . 1 1 90 90 THR HG21 H 1 1.122 0.020 . 1 . . . . 90 THR HG21 . 26971 1 1018 . 1 1 90 90 THR HG22 H 1 1.122 0.020 . 1 . . . . 90 THR HG22 . 26971 1 1019 . 1 1 90 90 THR HG23 H 1 1.122 0.020 . 1 . . . . 90 THR HG23 . 26971 1 1020 . 1 1 90 90 THR C C 13 173.699 0.400 . 1 . . . . 90 THR C . 26971 1 1021 . 1 1 90 90 THR CA C 13 60.717 0.400 . 1 . . . . 90 THR CA . 26971 1 1022 . 1 1 90 90 THR CB C 13 68.913 0.400 . 1 . . . . 90 THR CB . 26971 1 1023 . 1 1 90 90 THR CG2 C 13 21.285 0.400 . 1 . . . . 90 THR CG2 . 26971 1 1024 . 1 1 90 90 THR N N 15 109.318 0.400 . 1 . . . . 90 THR N . 26971 1 1025 . 1 1 91 91 VAL H H 1 7.256 0.020 . 1 . . . . 91 VAL H . 26971 1 1026 . 1 1 91 91 VAL HA H 1 3.903 0.020 . 1 . . . . 91 VAL HA . 26971 1 1027 . 1 1 91 91 VAL HB H 1 1.837 0.020 . 1 . . . . 91 VAL HB . 26971 1 1028 . 1 1 91 91 VAL HG11 H 1 0.519 0.020 . 2 . . . . 91 VAL HG11 . 26971 1 1029 . 1 1 91 91 VAL HG12 H 1 0.519 0.020 . 2 . . . . 91 VAL HG12 . 26971 1 1030 . 1 1 91 91 VAL HG13 H 1 0.519 0.020 . 2 . . . . 91 VAL HG13 . 26971 1 1031 . 1 1 91 91 VAL HG21 H 1 0.867 0.020 . 2 . . . . 91 VAL HG21 . 26971 1 1032 . 1 1 91 91 VAL HG22 H 1 0.867 0.020 . 2 . . . . 91 VAL HG22 . 26971 1 1033 . 1 1 91 91 VAL HG23 H 1 0.867 0.020 . 2 . . . . 91 VAL HG23 . 26971 1 1034 . 1 1 91 91 VAL C C 13 173.699 0.400 . 1 . . . . 91 VAL C . 26971 1 1035 . 1 1 91 91 VAL CA C 13 61.771 0.400 . 1 . . . . 91 VAL CA . 26971 1 1036 . 1 1 91 91 VAL CB C 13 31.167 0.400 . 1 . . . . 91 VAL CB . 26971 1 1037 . 1 1 91 91 VAL CG1 C 13 20.663 0.400 . 2 . . . . 91 VAL CG1 . 26971 1 1038 . 1 1 91 91 VAL CG2 C 13 20.751 0.400 . 2 . . . . 91 VAL CG2 . 26971 1 1039 . 1 1 91 91 VAL N N 15 122.530 0.400 . 1 . . . . 91 VAL N . 26971 1 1040 . 1 1 92 92 LYS H H 1 8.154 0.020 . 1 . . . . 92 LYS H . 26971 1 1041 . 1 1 92 92 LYS HA H 1 4.429 0.020 . 1 . . . . 92 LYS HA . 26971 1 1042 . 1 1 92 92 LYS HB2 H 1 1.822 0.020 . 2 . . . . 92 LYS HB2 . 26971 1 1043 . 1 1 92 92 LYS HB3 H 1 1.707 0.020 . 2 . . . . 92 LYS HB3 . 26971 1 1044 . 1 1 92 92 LYS HG2 H 1 1.370 0.020 . 2 . . . . 92 LYS HG2 . 26971 1 1045 . 1 1 92 92 LYS HG3 H 1 1.370 0.020 . 2 . . . . 92 LYS HG3 . 26971 1 1046 . 1 1 92 92 LYS HD2 H 1 1.662 0.020 . 2 . . . . 92 LYS HD2 . 26971 1 1047 . 1 1 92 92 LYS HD3 H 1 1.662 0.020 . 2 . . . . 92 LYS HD3 . 26971 1 1048 . 1 1 92 92 LYS HE2 H 1 2.982 0.020 . 2 . . . . 92 LYS HE2 . 26971 1 1049 . 1 1 92 92 LYS HE3 H 1 2.982 0.020 . 2 . . . . 92 LYS HE3 . 26971 1 1050 . 1 1 92 92 LYS HZ1 H 1 7.892 0.020 . 1 . . . . 92 LYS HZ1 . 26971 1 1051 . 1 1 92 92 LYS HZ2 H 1 7.892 0.020 . 1 . . . . 92 LYS HZ2 . 26971 1 1052 . 1 1 92 92 LYS HZ3 H 1 7.892 0.020 . 1 . . . . 92 LYS HZ3 . 26971 1 1053 . 1 1 92 92 LYS C C 13 174.525 0.400 . 1 . . . . 92 LYS C . 26971 1 1054 . 1 1 92 92 LYS CA C 13 54.623 0.400 . 1 . . . . 92 LYS CA . 26971 1 1055 . 1 1 92 92 LYS CB C 13 32.933 0.400 . 1 . . . . 92 LYS CB . 26971 1 1056 . 1 1 92 92 LYS CG C 13 24.246 0.400 . 1 . . . . 92 LYS CG . 26971 1 1057 . 1 1 92 92 LYS CD C 13 28.512 0.400 . 1 . . . . 92 LYS CD . 26971 1 1058 . 1 1 92 92 LYS CE C 13 41.519 0.400 . 1 . . . . 92 LYS CE . 26971 1 1059 . 1 1 92 92 LYS N N 15 125.794 0.400 . 1 . . . . 92 LYS N . 26971 1 1060 . 1 1 93 93 PHE H H 1 7.813 0.020 . 1 . . . . 93 PHE H . 26971 1 1061 . 1 1 93 93 PHE HA H 1 4.378 0.020 . 1 . . . . 93 PHE HA . 26971 1 1062 . 1 1 93 93 PHE HB2 H 1 3.178 0.020 . 2 . . . . 93 PHE HB2 . 26971 1 1063 . 1 1 93 93 PHE HB3 H 1 2.838 0.020 . 2 . . . . 93 PHE HB3 . 26971 1 1064 . 1 1 93 93 PHE HD1 H 1 7.107 0.020 . 1 . . . . 93 PHE HD1 . 26971 1 1065 . 1 1 93 93 PHE HD2 H 1 7.107 0.020 . 1 . . . . 93 PHE HD2 . 26971 1 1066 . 1 1 93 93 PHE HE1 H 1 7.250 0.020 . 1 . . . . 93 PHE HE1 . 26971 1 1067 . 1 1 93 93 PHE HE2 H 1 7.250 0.020 . 1 . . . . 93 PHE HE2 . 26971 1 1068 . 1 1 93 93 PHE HZ H 1 7.172 0.020 . 1 . . . . 93 PHE HZ . 26971 1 1069 . 1 1 93 93 PHE CA C 13 59.125 0.400 . 1 . . . . 93 PHE CA . 26971 1 1070 . 1 1 93 93 PHE CB C 13 40.067 0.400 . 1 . . . . 93 PHE CB . 26971 1 1071 . 1 1 93 93 PHE CD1 C 13 131.271 0.400 . 3 . . . . 93 PHE CD1 . 26971 1 1072 . 1 1 93 93 PHE CE1 C 13 130.795 0.400 . 3 . . . . 93 PHE CE1 . 26971 1 1073 . 1 1 93 93 PHE CZ C 13 128.650 0.400 . 1 . . . . 93 PHE CZ . 26971 1 1074 . 1 1 93 93 PHE N N 15 127.953 0.400 . 1 . . . . 93 PHE N . 26971 1 stop_ save_