data_6921 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6921 _Entry.Title ; Backbone and side chain chemical shift assignments for hydrophilic domain of human cytochrome b5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-12-09 _Entry.Accession_date 2005-12-09 _Entry.Last_release_date 2009-05-27 _Entry.Original_release_date 2009-05-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Marcela Nunez . . . 6921 2 Gilles Truan . . . 6921 3 Carine 'Van Heijennort' . . . 6921 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . CNRS . 6921 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6921 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 461 6921 '15N chemical shifts' 103 6921 '1H chemical shifts' 703 6921 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 . . 2009-05-27 2005-12-09 original author . 6921 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 1324 'proton assignement of the backbone' 6921 BMRB 295 'proton assignment of cyt b5' 6921 PDB 2I96 'BMRB Entry Tracking System' 6921 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6921 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title '1H, 13C and 15N backbone resonances assignment of the hydrophilic domain of human cytochrome b5' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Marcela Nunez . . . 6921 1 2 Gilles Truan . . . 6921 1 3 Carine 'Van Heijennort' . . . 6921 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6921 _Assembly.ID 1 _Assembly.Name 'human cytochrome b5 with oxydized heme' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic yes _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 15043 _Assembly.Enzyme_commission_number . _Assembly.Details 'hydrophilic human cytochrome b5 domain protoporphyrin IX containing FE' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID 'protein-ligand system' 6921 1 stop_ 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 'hydrophilic domain' 1 $Cytochrome_b5 . . yes native yes no . 'catalytic unit' . 6921 1 2 'protoporphyrin IX with FE' 2 $HEM . . no native no no . catalytic . 6921 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 'coordination Nitrogen-FE' single . 1 . 1 HIS 43 43 NE2 . 2 . 2 HEM 1 1 FE . . . . . . . . . . 6921 1 2 'coordination Nitrogen-FE' single . 1 . 1 HIS 67 67 NE2 . 2 . 2 HEM 1 1 FE . . . . . . . . . . 6921 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 HIS 43 43 HE2 . . . . 6921 1 2 . 1 1 HIS 67 67 HE2 . . . . 6921 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Extremely slow exchange' 6921 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'electron carrier protein' 6921 1 stop_ loop_ _Assembly_keyword.Keyword _Assembly_keyword.Entry_ID _Assembly_keyword.Assembly_ID 'heme-cytochrome b5' 6921 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Cytochrome_b5 _Entity.Sf_category entity _Entity.Sf_framecode Cytochrome_b5 _Entity.Entry_ID 6921 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cytb5 _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 ; AEQSDEAVKYYTLEEIQKHN HSKSTWLILHHKVYDLTKFL EEHPGGEEVLREQAGGDATE NFEDVGHSTDAREMSKTFII GELHPDDRPKLNKPPETLIT TIDSSSS ; _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 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12950 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'MW with heme' _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 'Cytochrome b5' . 6921 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 . 6921 1 2 . GLU . 6921 1 3 . GLN . 6921 1 4 . SER . 6921 1 5 . ASP . 6921 1 6 . GLU . 6921 1 7 . ALA . 6921 1 8 . VAL . 6921 1 9 . LYS . 6921 1 10 . TYR . 6921 1 11 . TYR . 6921 1 12 . THR . 6921 1 13 . LEU . 6921 1 14 . GLU . 6921 1 15 . GLU . 6921 1 16 . ILE . 6921 1 17 . GLN . 6921 1 18 . LYS . 6921 1 19 . HIS . 6921 1 20 . ASN . 6921 1 21 . HIS . 6921 1 22 . SER . 6921 1 23 . LYS . 6921 1 24 . SER . 6921 1 25 . THR . 6921 1 26 . TRP . 6921 1 27 . LEU . 6921 1 28 . ILE . 6921 1 29 . LEU . 6921 1 30 . HIS . 6921 1 31 . HIS . 6921 1 32 . LYS . 6921 1 33 . VAL . 6921 1 34 . TYR . 6921 1 35 . ASP . 6921 1 36 . LEU . 6921 1 37 . THR . 6921 1 38 . LYS . 6921 1 39 . PHE . 6921 1 40 . LEU . 6921 1 41 . GLU . 6921 1 42 . GLU . 6921 1 43 . HIS . 6921 1 44 . PRO . 6921 1 45 . GLY . 6921 1 46 . GLY . 6921 1 47 . GLU . 6921 1 48 . GLU . 6921 1 49 . VAL . 6921 1 50 . LEU . 6921 1 51 . ARG . 6921 1 52 . GLU . 6921 1 53 . GLN . 6921 1 54 . ALA . 6921 1 55 . GLY . 6921 1 56 . GLY . 6921 1 57 . ASP . 6921 1 58 . ALA . 6921 1 59 . THR . 6921 1 60 . GLU . 6921 1 61 . ASN . 6921 1 62 . PHE . 6921 1 63 . GLU . 6921 1 64 . ASP . 6921 1 65 . VAL . 6921 1 66 . GLY . 6921 1 67 . HIS . 6921 1 68 . SER . 6921 1 69 . THR . 6921 1 70 . ASP . 6921 1 71 . ALA . 6921 1 72 . ARG . 6921 1 73 . GLU . 6921 1 74 . MET . 6921 1 75 . SER . 6921 1 76 . LYS . 6921 1 77 . THR . 6921 1 78 . PHE . 6921 1 79 . ILE . 6921 1 80 . ILE . 6921 1 81 . GLY . 6921 1 82 . GLU . 6921 1 83 . LEU . 6921 1 84 . HIS . 6921 1 85 . PRO . 6921 1 86 . ASP . 6921 1 87 . ASP . 6921 1 88 . ARG . 6921 1 89 . PRO . 6921 1 90 . LYS . 6921 1 91 . LEU . 6921 1 92 . ASN . 6921 1 93 . LYS . 6921 1 94 . PRO . 6921 1 95 . PRO . 6921 1 96 . GLU . 6921 1 97 . THR . 6921 1 98 . LEU . 6921 1 99 . ILE . 6921 1 100 . THR . 6921 1 101 . THR . 6921 1 102 . ILE . 6921 1 103 . ASP . 6921 1 104 . SER . 6921 1 105 . SER . 6921 1 106 . SER . 6921 1 107 . SER . 6921 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 6921 1 . GLU 2 2 6921 1 . GLN 3 3 6921 1 . SER 4 4 6921 1 . ASP 5 5 6921 1 . GLU 6 6 6921 1 . ALA 7 7 6921 1 . VAL 8 8 6921 1 . LYS 9 9 6921 1 . TYR 10 10 6921 1 . TYR 11 11 6921 1 . THR 12 12 6921 1 . LEU 13 13 6921 1 . GLU 14 14 6921 1 . GLU 15 15 6921 1 . ILE 16 16 6921 1 . GLN 17 17 6921 1 . LYS 18 18 6921 1 . HIS 19 19 6921 1 . ASN 20 20 6921 1 . HIS 21 21 6921 1 . SER 22 22 6921 1 . LYS 23 23 6921 1 . SER 24 24 6921 1 . THR 25 25 6921 1 . TRP 26 26 6921 1 . LEU 27 27 6921 1 . ILE 28 28 6921 1 . LEU 29 29 6921 1 . HIS 30 30 6921 1 . HIS 31 31 6921 1 . LYS 32 32 6921 1 . VAL 33 33 6921 1 . TYR 34 34 6921 1 . ASP 35 35 6921 1 . LEU 36 36 6921 1 . THR 37 37 6921 1 . LYS 38 38 6921 1 . PHE 39 39 6921 1 . LEU 40 40 6921 1 . GLU 41 41 6921 1 . GLU 42 42 6921 1 . HIS 43 43 6921 1 . PRO 44 44 6921 1 . GLY 45 45 6921 1 . GLY 46 46 6921 1 . GLU 47 47 6921 1 . GLU 48 48 6921 1 . VAL 49 49 6921 1 . LEU 50 50 6921 1 . ARG 51 51 6921 1 . GLU 52 52 6921 1 . GLN 53 53 6921 1 . ALA 54 54 6921 1 . GLY 55 55 6921 1 . GLY 56 56 6921 1 . ASP 57 57 6921 1 . ALA 58 58 6921 1 . THR 59 59 6921 1 . GLU 60 60 6921 1 . ASN 61 61 6921 1 . PHE 62 62 6921 1 . GLU 63 63 6921 1 . ASP 64 64 6921 1 . VAL 65 65 6921 1 . GLY 66 66 6921 1 . HIS 67 67 6921 1 . SER 68 68 6921 1 . THR 69 69 6921 1 . ASP 70 70 6921 1 . ALA 71 71 6921 1 . ARG 72 72 6921 1 . GLU 73 73 6921 1 . MET 74 74 6921 1 . SER 75 75 6921 1 . LYS 76 76 6921 1 . THR 77 77 6921 1 . PHE 78 78 6921 1 . ILE 79 79 6921 1 . ILE 80 80 6921 1 . GLY 81 81 6921 1 . GLU 82 82 6921 1 . LEU 83 83 6921 1 . HIS 84 84 6921 1 . PRO 85 85 6921 1 . ASP 86 86 6921 1 . ASP 87 87 6921 1 . ARG 88 88 6921 1 . PRO 89 89 6921 1 . LYS 90 90 6921 1 . LEU 91 91 6921 1 . ASN 92 92 6921 1 . LYS 93 93 6921 1 . PRO 94 94 6921 1 . PRO 95 95 6921 1 . GLU 96 96 6921 1 . THR 97 97 6921 1 . LEU 98 98 6921 1 . ILE 99 99 6921 1 . THR 100 100 6921 1 . THR 101 101 6921 1 . ILE 102 102 6921 1 . ASP 103 103 6921 1 . SER 104 104 6921 1 . SER 105 105 6921 1 . SER 106 106 6921 1 . SER 107 107 6921 1 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 6921 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEM _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HEM . 6921 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 6921 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Cytochrome_b5 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . 'endoplasmic reticulum' . . . . . . . . . . . 6921 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 6921 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Cytochrome_b5 . 'recombinant technology' . 'E. coli' 'Escherichia coli "BL21 (DE3)' . . . . . . . . . . . . . . . . . . . . 'plasmid pET-15b' . . Novagen . . 6921 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 6921 _Chem_comp.ID HEM _Chem_comp.Provenance . _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-08-11 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code 3IA3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Aug 30 14:27:01 2011 ; _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 Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6921 HEM Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES 'OpenEye OEToolkits' 1.7.0 6921 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES CACTVS 3.352 6921 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES_CANONICAL CACTVS 3.352 6921 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 6921 HEM InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- InChI InChI 1.02 6921 HEM O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C SMILES ACDLabs 11.02 6921 HEM 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 '3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid' 'SYSTEMATIC NAME' ACDLabs 11.02 6921 HEM '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 6921 HEM 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 CHA . CHA . . C . . N 0 . . . . yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 6921 HEM CHB . CHB . . C . . N 0 . . . . yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 6921 HEM CHC . CHC . . C . . N 0 . . . . yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 6921 HEM CHD . CHD . . C . . N 0 . . . . yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 6921 HEM C1A . C1A . . C . . N 0 . . . . yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 6921 HEM C2A . C2A . . C . . N 0 . . . . yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 6921 HEM C3A . C3A . . C . . N 0 . . . . yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 6921 HEM C4A . C4A . . C . . N 0 . . . . yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 6921 HEM CMA . CMA . . C . . N 0 . . . . no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 6921 HEM CAA . CAA . . C . . N 0 . . . . no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 6921 HEM CBA . CBA . . C . . N 0 . . . . no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 6921 HEM CGA . CGA . . C . . N 0 . . . . no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 6921 HEM O1A . O1A . . O . . N 0 . . . . no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 6921 HEM O2A . O2A . . O . . N 0 . . . . no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 6921 HEM C1B . C1B . . C . . N 0 . . . . yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 6921 HEM C2B . C2B . . C . . N 0 . . . . yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 6921 HEM C3B . C3B . . C . . N 0 . . . . yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 6921 HEM C4B . C4B . . C . . N 0 . . . . yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 6921 HEM CMB . CMB . . C . . N 0 . . . . no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 6921 HEM CAB . CAB . . C . . N 0 . . . . no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 6921 HEM CBB . CBB . . C . . N 0 . . . . no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 6921 HEM C1C . C1C . . C . . N 0 . . . . yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 6921 HEM C2C . C2C . . C . . N 0 . . . . yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 6921 HEM C3C . C3C . . C . . N 0 . . . . yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 6921 HEM C4C . C4C . . C . . N 0 . . . . yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 6921 HEM CMC . CMC . . C . . N 0 . . . . no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 6921 HEM CAC . CAC . . C . . N 0 . . . . no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 6921 HEM CBC . CBC . . C . . N 0 . . . . no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 6921 HEM C1D . C1D . . C . . N 0 . . . . yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 6921 HEM C2D . C2D . . C . . N 0 . . . . yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 6921 HEM C3D . C3D . . C . . N 0 . . . . yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 6921 HEM C4D . C4D . . C . . N 0 . . . . yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 6921 HEM CMD . CMD . . C . . N 0 . . . . no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 6921 HEM CAD . CAD . . C . . N 0 . . . . no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 6921 HEM CBD . CBD . . C . . N 0 . . . . no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 6921 HEM CGD . CGD . . C . . N 0 . . . . no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 6921 HEM O1D . O1D . . O . . N 0 . . . . no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 6921 HEM O2D . O2D . . O . . N 0 . . . . no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 6921 HEM NA . NA . . N . . N 0 . . . . yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 6921 HEM NB . NB . . N . . N 0 . . . . yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 6921 HEM NC . NC . . N . . N 0 . . . . yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 6921 HEM ND . ND . . N . . N 0 . . . . yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 6921 HEM FE . FE . . FE . . S 0 . . . . no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 6921 HEM HHB . HHB . . H . . N 0 . . . . no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 6921 HEM HHC . HHC . . H . . N 0 . . . . no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 6921 HEM HHD . HHD . . H . . N 0 . . . . no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 6921 HEM HMA . HMA . . H . . N 0 . . . . no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 6921 HEM HMAA . HMAA . . H . . N 0 . . . . no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 6921 HEM HMAB . HMAB . . H . . N 0 . . . . no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 6921 HEM HAA . HAA . . H . . N 0 . . . . no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 6921 HEM HAAA . HAAA . . H . . N 0 . . . . no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 6921 HEM HBA . HBA . . H . . N 0 . . . . no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 6921 HEM HBAA . HBAA . . H . . N 0 . . . . no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 6921 HEM HMB . HMB . . H . . N 0 . . . . no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 6921 HEM HMBA . HMBA . . H . . N 0 . . . . no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 6921 HEM HMBB . HMBB . . H . . N 0 . . . . no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 6921 HEM HAB . HAB . . H . . N 0 . . . . no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 6921 HEM HBB . HBB . . H . . N 0 . . . . no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 6921 HEM HBBA . HBBA . . H . . N 0 . . . . no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 6921 HEM HMC . HMC . . H . . N 0 . . . . no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 6921 HEM HMCA . HMCA . . H . . N 0 . . . . no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 6921 HEM HMCB . HMCB . . H . . N 0 . . . . no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 6921 HEM HAC . HAC . . H . . N 0 . . . . no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 6921 HEM HBC . HBC . . H . . N 0 . . . . no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 6921 HEM HBCA . HBCA . . H . . N 0 . . . . no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 6921 HEM HMD . HMD . . H . . N 0 . . . . no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 6921 HEM HMDA . HMDA . . H . . N 0 . . . . no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 6921 HEM HMDB . HMDB . . H . . N 0 . . . . no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 6921 HEM HAD . HAD . . H . . N 0 . . . . no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 6921 HEM HADA . HADA . . H . . N 0 . . . . no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 6921 HEM HBD . HBD . . H . . N 0 . . . . no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 6921 HEM HBDA . HBDA . . H . . N 0 . . . . no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 6921 HEM H2A . H2A . . H . . N 0 . . . . no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 6921 HEM H2D . H2D . . H . . N 0 . . . . no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 6921 HEM HHA . HHA . . H . . N 0 . . . . no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 6921 HEM 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 . SING CHA C1A yes N 1 . 6921 HEM 2 . DOUB CHA C4D yes N 2 . 6921 HEM 3 . SING CHA HHA no N 3 . 6921 HEM 4 . SING CHB C4A yes N 4 . 6921 HEM 5 . DOUB CHB C1B yes N 5 . 6921 HEM 6 . SING CHB HHB no N 6 . 6921 HEM 7 . SING CHC C4B yes N 7 . 6921 HEM 8 . DOUB CHC C1C yes N 8 . 6921 HEM 9 . SING CHC HHC no N 9 . 6921 HEM 10 . DOUB CHD C4C yes N 10 . 6921 HEM 11 . SING CHD C1D yes N 11 . 6921 HEM 12 . SING CHD HHD no N 12 . 6921 HEM 13 . DOUB C1A C2A yes N 13 . 6921 HEM 14 . SING C1A NA yes N 14 . 6921 HEM 15 . SING C2A C3A yes N 15 . 6921 HEM 16 . SING C2A CAA no N 16 . 6921 HEM 17 . DOUB C3A C4A yes N 17 . 6921 HEM 18 . SING C3A CMA no N 18 . 6921 HEM 19 . SING C4A NA yes N 19 . 6921 HEM 20 . SING CMA HMA no N 20 . 6921 HEM 21 . SING CMA HMAA no N 21 . 6921 HEM 22 . SING CMA HMAB no N 22 . 6921 HEM 23 . SING CAA CBA no N 23 . 6921 HEM 24 . SING CAA HAA no N 24 . 6921 HEM 25 . SING CAA HAAA no N 25 . 6921 HEM 26 . SING CBA CGA no N 26 . 6921 HEM 27 . SING CBA HBA no N 27 . 6921 HEM 28 . SING CBA HBAA no N 28 . 6921 HEM 29 . DOUB CGA O1A no N 29 . 6921 HEM 30 . SING CGA O2A no N 30 . 6921 HEM 31 . SING C1B C2B no N 31 . 6921 HEM 32 . SING C1B NB yes N 32 . 6921 HEM 33 . DOUB C2B C3B yes N 33 . 6921 HEM 34 . SING C2B CMB yes N 34 . 6921 HEM 35 . SING C3B C4B no N 35 . 6921 HEM 36 . SING C3B CAB yes N 36 . 6921 HEM 37 . DOUB C4B NB no N 37 . 6921 HEM 38 . SING CMB HMB yes N 38 . 6921 HEM 39 . SING CMB HMBA no N 39 . 6921 HEM 40 . SING CMB HMBB no N 40 . 6921 HEM 41 . DOUB CAB CBB no N 41 . 6921 HEM 42 . SING CAB HAB no N 42 . 6921 HEM 43 . SING CBB HBB no N 43 . 6921 HEM 44 . SING CBB HBBA no N 44 . 6921 HEM 45 . SING C1C C2C no N 45 . 6921 HEM 46 . SING C1C NC yes N 46 . 6921 HEM 47 . DOUB C2C C3C yes N 47 . 6921 HEM 48 . SING C2C CMC yes N 48 . 6921 HEM 49 . SING C3C C4C no N 49 . 6921 HEM 50 . SING C3C CAC yes N 50 . 6921 HEM 51 . SING C4C NC no N 51 . 6921 HEM 52 . SING CMC HMC yes N 52 . 6921 HEM 53 . SING CMC HMCA no N 53 . 6921 HEM 54 . SING CMC HMCB no N 54 . 6921 HEM 55 . DOUB CAC CBC no N 55 . 6921 HEM 56 . SING CAC HAC no N 56 . 6921 HEM 57 . SING CBC HBC no N 57 . 6921 HEM 58 . SING CBC HBCA no N 58 . 6921 HEM 59 . SING C1D C2D no N 59 . 6921 HEM 60 . DOUB C1D ND yes N 60 . 6921 HEM 61 . DOUB C2D C3D yes N 61 . 6921 HEM 62 . SING C2D CMD yes N 62 . 6921 HEM 63 . SING C3D C4D no N 63 . 6921 HEM 64 . SING C3D CAD yes N 64 . 6921 HEM 65 . SING C4D ND no N 65 . 6921 HEM 66 . SING CMD HMD yes N 66 . 6921 HEM 67 . SING CMD HMDA no N 67 . 6921 HEM 68 . SING CMD HMDB no N 68 . 6921 HEM 69 . SING CAD CBD no N 69 . 6921 HEM 70 . SING CAD HAD no N 70 . 6921 HEM 71 . SING CAD HADA no N 71 . 6921 HEM 72 . SING CBD CGD no N 72 . 6921 HEM 73 . SING CBD HBD no N 73 . 6921 HEM 74 . SING CBD HBDA no N 74 . 6921 HEM 75 . DOUB CGD O1D no N 75 . 6921 HEM 76 . SING CGD O2D no N 76 . 6921 HEM 77 . SING O2A H2A no N 77 . 6921 HEM 78 . SING O2D H2D no N 78 . 6921 HEM 79 . SING FE NA no N 79 . 6921 HEM 80 . SING FE NB no N 80 . 6921 HEM 81 . SING FE NC no N 81 . 6921 HEM 82 . SING FE ND no N 82 . 6921 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6921 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 cytb5 '[U-99% 13C; U-99% 15N]' 1 $assembly . . . protein 1 0.7 1.2 mM . . . . 6921 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6921 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'T= 308 K' 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 pH 6.5 0.2 pH 6921 1 temperature 308 0.05 K 6921 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 6921 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 6921 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6921 _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 HNCA no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6921 1 2 HN(CO)CA no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6921 1 3 HNCO no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6921 1 4 HN(CA)CO no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6921 1 5 CBCA(CO)NH no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6921 1 6 HNCACB no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6921 1 7 HCCH-TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6921 1 8 NOESY-15N-HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6921 1 9 TOCSY-15N-HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6921 1 10 NOESY-13C-HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6921 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6921 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 external indirect 0.251449530 . . . . . . . . . 6921 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1.0 . cylindrical parallel . . . . . . 6921 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . . . . . 6921 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6921 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.04 _Assigned_chem_shift_list.Chem_shift_13C_err 0.5 _Assigned_chem_shift_list.Chem_shift_15N_err 0.5 _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 $sample_1 isotropic 6921 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 H H 1 8.252 0.009 . 1 . . . . 1 ALA H . 6921 1 2 . 1 1 1 1 ALA HB1 H 1 1.402 0.042 . 1 . . . . 1 ALA HB . 6921 1 3 . 1 1 1 1 ALA HB2 H 1 1.402 0.042 . 1 . . . . 1 ALA HB . 6921 1 4 . 1 1 1 1 ALA HB3 H 1 1.402 0.042 . 1 . . . . 1 ALA HB . 6921 1 5 . 1 1 1 1 ALA CA C 13 52.920 0.090 . 1 . . . . 1 ALA CA . 6921 1 6 . 1 1 1 1 ALA CB C 13 19.266 0.147 . 1 . . . . 1 ALA CB . 6921 1 7 . 1 1 1 1 ALA N N 15 124.567 0.168 . 1 . . . . 1 ALA N . 6921 1 8 . 1 1 2 2 GLU H H 1 8.345 0.011 . 1 . . . . 2 GLU H . 6921 1 9 . 1 1 2 2 GLU HA H 1 4.228 0.034 . 1 . . . . 2 GLU HA . 6921 1 10 . 1 1 2 2 GLU HB2 H 1 1.940 0.018 . 2 . . . . 2 GLU HB2 . 6921 1 11 . 1 1 2 2 GLU HB3 H 1 1.972 0.000 . 2 . . . . 2 GLU HB3 . 6921 1 12 . 1 1 2 2 GLU HG2 H 1 2.464 0.008 . 2 . . . . 2 GLU HG2 . 6921 1 13 . 1 1 2 2 GLU HG3 H 1 2.295 0.032 . 2 . . . . 2 GLU HG3 . 6921 1 14 . 1 1 2 2 GLU C C 13 175.976 0.000 . 1 . . . . 2 GLU C . 6921 1 15 . 1 1 2 2 GLU CA C 13 56.996 0.333 . 1 . . . . 2 GLU CA . 6921 1 16 . 1 1 2 2 GLU CB C 13 33.651 2.290 . 1 . . . . 2 GLU CB . 6921 1 17 . 1 1 2 2 GLU CG C 13 29.348 0.032 . 1 . . . . 2 GLU CG . 6921 1 18 . 1 1 2 2 GLU N N 15 119.483 0.167 . 1 . . . . 2 GLU N . 6921 1 19 . 1 1 3 3 GLN H H 1 8.320 0.012 . 1 . . . . 3 GLN H . 6921 1 20 . 1 1 3 3 GLN HA H 1 4.392 0.010 . 1 . . . . 3 GLN HA . 6921 1 21 . 1 1 3 3 GLN HB2 H 1 2.031 0.030 . 2 . . . . 3 GLN HB2 . 6921 1 22 . 1 1 3 3 GLN HG2 H 1 2.379 0.003 . 2 . . . . 3 GLN HG2 . 6921 1 23 . 1 1 3 3 GLN HE21 H 1 6.787 0.011 . 2 . . . . 3 GLN HE21 . 6921 1 24 . 1 1 3 3 GLN HE22 H 1 7.529 0.011 . 2 . . . . 3 GLN HE22 . 6921 1 25 . 1 1 3 3 GLN C C 13 176.779 0.000 . 1 . . . . 3 GLN C . 6921 1 26 . 1 1 3 3 GLN CA C 13 55.994 0.102 . 1 . . . . 3 GLN CA . 6921 1 27 . 1 1 3 3 GLN CB C 13 29.684 0.035 . 1 . . . . 3 GLN CB . 6921 1 28 . 1 1 3 3 GLN CG C 13 33.840 0.090 . 1 . . . . 3 GLN CG . 6921 1 29 . 1 1 3 3 GLN N N 15 120.629 0.177 . 1 . . . . 3 GLN N . 6921 1 30 . 1 1 3 3 GLN NE2 N 15 111.710 0.094 . 1 . . . . 3 GLN NE2 . 6921 1 31 . 1 1 4 4 SER H H 1 8.315 0.011 . 1 . . . . 4 SER H . 6921 1 32 . 1 1 4 4 SER HA H 1 3.920 0.004 . 1 . . . . 4 SER HA . 6921 1 33 . 1 1 4 4 SER HB2 H 1 3.845 0.012 . 2 . . . . 4 SER HB2 . 6921 1 34 . 1 1 4 4 SER HB3 H 1 3.539 0.007 . 2 . . . . 4 SER HB3 . 6921 1 35 . 1 1 4 4 SER C C 13 173.892 0.344 . 1 . . . . 4 SER C . 6921 1 36 . 1 1 4 4 SER CA C 13 58.725 0.300 . 1 . . . . 4 SER CA . 6921 1 37 . 1 1 4 4 SER CB C 13 64.580 0.198 . 1 . . . . 4 SER CB . 6921 1 38 . 1 1 4 4 SER N N 15 116.951 0.128 . 1 . . . . 4 SER N . 6921 1 39 . 1 1 5 5 ASP H H 1 8.388 0.007 . 1 . . . . 5 ASP H . 6921 1 40 . 1 1 5 5 ASP HA H 1 4.627 0.018 . 1 . . . . 5 ASP HA . 6921 1 41 . 1 1 5 5 ASP HB2 H 1 2.713 0.022 . 2 . . . . 5 ASP HB2 . 6921 1 42 . 1 1 5 5 ASP HB3 H 1 2.644 0.016 . 2 . . . . 5 ASP HB3 . 6921 1 43 . 1 1 5 5 ASP C C 13 176.120 0.091 . 1 . . . . 5 ASP C . 6921 1 44 . 1 1 5 5 ASP CA C 13 54.788 0.138 . 1 . . . . 5 ASP CA . 6921 1 45 . 1 1 5 5 ASP CB C 13 41.367 0.099 . 1 . . . . 5 ASP CB . 6921 1 46 . 1 1 5 5 ASP CG C 13 180.140 0.000 . 1 . . . . 5 ASP CG . 6921 1 47 . 1 1 5 5 ASP N N 15 122.347 0.179 . 1 . . . . 5 ASP N . 6921 1 48 . 1 1 6 6 GLU H H 1 8.214 0.048 . 1 . . . . 6 GLU H . 6921 1 49 . 1 1 6 6 GLU HA H 1 4.224 0.016 . 1 . . . . 6 GLU HA . 6921 1 50 . 1 1 6 6 GLU HB2 H 1 1.970 0.032 . 2 . . . . 6 GLU HB2 . 6921 1 51 . 1 1 6 6 GLU HB3 H 1 1.874 0.001 . 2 . . . . 6 GLU HB3 . 6921 1 52 . 1 1 6 6 GLU HG2 H 1 2.209 0.031 . 2 . . . . 6 GLU HG2 . 6921 1 53 . 1 1 6 6 GLU HG3 H 1 2.223 0.000 . 2 . . . . 6 GLU HG3 . 6921 1 54 . 1 1 6 6 GLU C C 13 175.993 0.001 . 1 . . . . 6 GLU C . 6921 1 55 . 1 1 6 6 GLU CA C 13 56.710 0.164 . 1 . . . . 6 GLU CA . 6921 1 56 . 1 1 6 6 GLU CB C 13 30.547 0.163 . 1 . . . . 6 GLU CB . 6921 1 57 . 1 1 6 6 GLU CG C 13 36.415 0.178 . 1 . . . . 6 GLU CG . 6921 1 58 . 1 1 6 6 GLU N N 15 120.387 0.241 . 1 . . . . 6 GLU N . 6921 1 59 . 1 1 7 7 ALA H H 1 8.131 0.014 . 1 . . . . 7 ALA H . 6921 1 60 . 1 1 7 7 ALA HA H 1 4.227 0.017 . 1 . . . . 7 ALA HA . 6921 1 61 . 1 1 7 7 ALA HB1 H 1 1.300 0.019 . 1 . . . . 7 ALA HB . 6921 1 62 . 1 1 7 7 ALA HB2 H 1 1.300 0.019 . 1 . . . . 7 ALA HB . 6921 1 63 . 1 1 7 7 ALA HB3 H 1 1.300 0.019 . 1 . . . . 7 ALA HB . 6921 1 64 . 1 1 7 7 ALA C C 13 177.189 0.001 . 1 . . . . 7 ALA C . 6921 1 65 . 1 1 7 7 ALA CA C 13 52.612 0.129 . 1 . . . . 7 ALA CA . 6921 1 66 . 1 1 7 7 ALA CB C 13 19.271 0.281 . 1 . . . . 7 ALA CB . 6921 1 67 . 1 1 7 7 ALA N N 15 124.491 0.153 . 1 . . . . 7 ALA N . 6921 1 68 . 1 1 8 8 VAL H H 1 7.703 0.009 . 1 . . . . 8 VAL H . 6921 1 69 . 1 1 8 8 VAL HA H 1 3.761 0.012 . 1 . . . . 8 VAL HA . 6921 1 70 . 1 1 8 8 VAL HB H 1 1.587 0.009 . 1 . . . . 8 VAL HB . 6921 1 71 . 1 1 8 8 VAL HG11 H 1 0.671 0.011 . 2 . . . . 8 VAL HG1 . 6921 1 72 . 1 1 8 8 VAL HG12 H 1 0.671 0.011 . 2 . . . . 8 VAL HG1 . 6921 1 73 . 1 1 8 8 VAL HG13 H 1 0.671 0.011 . 2 . . . . 8 VAL HG1 . 6921 1 74 . 1 1 8 8 VAL HG21 H 1 0.343 0.011 . 2 . . . . 8 VAL HG2 . 6921 1 75 . 1 1 8 8 VAL HG22 H 1 0.343 0.011 . 2 . . . . 8 VAL HG2 . 6921 1 76 . 1 1 8 8 VAL HG23 H 1 0.343 0.011 . 2 . . . . 8 VAL HG2 . 6921 1 77 . 1 1 8 8 VAL C C 13 174.281 0.008 . 1 . . . . 8 VAL C . 6921 1 78 . 1 1 8 8 VAL CA C 13 61.920 0.334 . 1 . . . . 8 VAL CA . 6921 1 79 . 1 1 8 8 VAL CB C 13 33.210 0.108 . 1 . . . . 8 VAL CB . 6921 1 80 . 1 1 8 8 VAL CG1 C 13 21.020 0.099 . 1 . . . . 8 VAL CG1 . 6921 1 81 . 1 1 8 8 VAL CG2 C 13 20.529 0.115 . 1 . . . . 8 VAL CG2 . 6921 1 82 . 1 1 8 8 VAL N N 15 120.025 0.188 . 1 . . . . 8 VAL N . 6921 1 83 . 1 1 9 9 LYS H H 1 8.011 0.011 . 1 . . . . 9 LYS H . 6921 1 84 . 1 1 9 9 LYS HA H 1 4.060 0.014 . 1 . . . . 9 LYS HA . 6921 1 85 . 1 1 9 9 LYS HB2 H 1 1.604 0.010 . 2 . . . . 9 LYS HB2 . 6921 1 86 . 1 1 9 9 LYS HB3 H 1 1.587 0.009 . 2 . . . . 9 LYS HB3 . 6921 1 87 . 1 1 9 9 LYS HG2 H 1 1.174 0.016 . 2 . . . . 9 LYS HG2 . 6921 1 88 . 1 1 9 9 LYS HG3 H 1 1.078 0.020 . 2 . . . . 9 LYS HG3 . 6921 1 89 . 1 1 9 9 LYS HD2 H 1 1.582 0.011 . 2 . . . . 9 LYS HD2 . 6921 1 90 . 1 1 9 9 LYS HD3 H 1 1.590 0.009 . 2 . . . . 9 LYS HD3 . 6921 1 91 . 1 1 9 9 LYS HE2 H 1 2.907 0.003 . 2 . . . . 9 LYS HE2 . 6921 1 92 . 1 1 9 9 LYS HE3 H 1 2.824 0.024 . 2 . . . . 9 LYS HE3 . 6921 1 93 . 1 1 9 9 LYS C C 13 174.273 0.006 . 1 . . . . 9 LYS C . 6921 1 94 . 1 1 9 9 LYS CA C 13 55.159 0.161 . 1 . . . . 9 LYS CA . 6921 1 95 . 1 1 9 9 LYS CB C 13 33.113 0.149 . 1 . . . . 9 LYS CB . 6921 1 96 . 1 1 9 9 LYS CG C 13 24.589 0.211 . 1 . . . . 9 LYS CG . 6921 1 97 . 1 1 9 9 LYS CD C 13 28.852 0.251 . 1 . . . . 9 LYS CD . 6921 1 98 . 1 1 9 9 LYS CE C 13 42.192 0.018 . 1 . . . . 9 LYS CE . 6921 1 99 . 1 1 9 9 LYS N N 15 126.120 0.164 . 1 . . . . 9 LYS N . 6921 1 100 . 1 1 10 10 TYR H H 1 8.065 0.018 . 1 . . . . 10 TYR H . 6921 1 101 . 1 1 10 10 TYR HA H 1 5.678 0.014 . 1 . . . . 10 TYR HA . 6921 1 102 . 1 1 10 10 TYR HB2 H 1 2.828 0.012 . 2 . . . . 10 TYR HB2 . 6921 1 103 . 1 1 10 10 TYR HB3 H 1 2.641 0.017 . 2 . . . . 10 TYR HB3 . 6921 1 104 . 1 1 10 10 TYR HD1 H 1 6.840 0.007 . 3 . . . . 10 TYR HD1 . 6921 1 105 . 1 1 10 10 TYR HD2 H 1 6.835 0.009 . 3 . . . . 10 TYR HD2 . 6921 1 106 . 1 1 10 10 TYR HE1 H 1 6.591 0.002 . 3 . . . . 10 TYR HE1 . 6921 1 107 . 1 1 10 10 TYR HE2 H 1 6.588 0.004 . 3 . . . . 10 TYR HE2 . 6921 1 108 . 1 1 10 10 TYR C C 13 176.132 0.005 . 1 . . . . 10 TYR C . 6921 1 109 . 1 1 10 10 TYR CA C 13 55.208 0.196 . 1 . . . . 10 TYR CA . 6921 1 110 . 1 1 10 10 TYR CB C 13 41.369 0.093 . 1 . . . . 10 TYR CB . 6921 1 111 . 1 1 10 10 TYR CD1 C 13 132.445 0.104 . 3 . . . . 10 TYR CD1 . 6921 1 112 . 1 1 10 10 TYR CD2 C 13 132.525 0.072 . 3 . . . . 10 TYR CD2 . 6921 1 113 . 1 1 10 10 TYR CE1 C 13 117.930 0.144 . 3 . . . . 10 TYR CE1 . 6921 1 114 . 1 1 10 10 TYR CE2 C 13 118.074 0.000 . 3 . . . . 10 TYR CE2 . 6921 1 115 . 1 1 10 10 TYR N N 15 121.122 0.186 . 1 . . . . 10 TYR N . 6921 1 116 . 1 1 11 11 TYR H H 1 8.623 0.015 . 1 . . . . 11 TYR H . 6921 1 117 . 1 1 11 11 TYR HA H 1 5.122 0.011 . 1 . . . . 11 TYR HA . 6921 1 118 . 1 1 11 11 TYR HB2 H 1 3.138 0.016 . 2 . . . . 11 TYR HB2 . 6921 1 119 . 1 1 11 11 TYR HB3 H 1 2.416 0.010 . 2 . . . . 11 TYR HB3 . 6921 1 120 . 1 1 11 11 TYR HD1 H 1 6.873 0.007 . 3 . . . . 11 TYR HD1 . 6921 1 121 . 1 1 11 11 TYR HD2 H 1 6.871 0.010 . 3 . . . . 11 TYR HD2 . 6921 1 122 . 1 1 11 11 TYR HE1 H 1 6.520 0.004 . 3 . . . . 11 TYR HE1 . 6921 1 123 . 1 1 11 11 TYR HE2 H 1 6.524 0.009 . 3 . . . . 11 TYR HE2 . 6921 1 124 . 1 1 11 11 TYR C C 13 175.956 0.009 . 1 . . . . 11 TYR C . 6921 1 125 . 1 1 11 11 TYR CA C 13 56.925 0.159 . 1 . . . . 11 TYR CA . 6921 1 126 . 1 1 11 11 TYR CB C 13 42.891 0.132 . 1 . . . . 11 TYR CB . 6921 1 127 . 1 1 11 11 TYR CD1 C 13 132.696 0.000 . 3 . . . . 11 TYR CD1 . 6921 1 128 . 1 1 11 11 TYR CD2 C 13 132.677 0.082 . 3 . . . . 11 TYR CD2 . 6921 1 129 . 1 1 11 11 TYR CE1 C 13 118.124 0.125 . 3 . . . . 11 TYR CE1 . 6921 1 130 . 1 1 11 11 TYR CE2 C 13 117.692 0.014 . 3 . . . . 11 TYR CE2 . 6921 1 131 . 1 1 11 11 TYR N N 15 117.829 0.146 . 1 . . . . 11 TYR N . 6921 1 132 . 1 1 12 12 THR H H 1 9.116 0.011 . 1 . . . . 12 THR H . 6921 1 133 . 1 1 12 12 THR HA H 1 4.579 0.015 . 1 . . . . 12 THR HA . 6921 1 134 . 1 1 12 12 THR HB H 1 4.827 0.013 . 1 . . . . 12 THR HB . 6921 1 135 . 1 1 12 12 THR HG21 H 1 1.191 0.009 . 1 . . . . 12 THR HG2 . 6921 1 136 . 1 1 12 12 THR HG22 H 1 1.191 0.009 . 1 . . . . 12 THR HG2 . 6921 1 137 . 1 1 12 12 THR HG23 H 1 1.191 0.009 . 1 . . . . 12 THR HG2 . 6921 1 138 . 1 1 12 12 THR C C 13 175.609 0.074 . 1 . . . . 12 THR C . 6921 1 139 . 1 1 12 12 THR CA C 13 60.655 0.175 . 1 . . . . 12 THR CA . 6921 1 140 . 1 1 12 12 THR CB C 13 70.622 0.062 . 1 . . . . 12 THR CB . 6921 1 141 . 1 1 12 12 THR CG2 C 13 22.096 0.223 . 1 . . . . 12 THR CG2 . 6921 1 142 . 1 1 12 12 THR N N 15 114.676 0.185 . 1 . . . . 12 THR N . 6921 1 143 . 1 1 13 13 LEU H H 1 9.720 0.013 . 1 . . . . 13 LEU H . 6921 1 144 . 1 1 13 13 LEU HA H 1 3.972 0.008 . 1 . . . . 13 LEU HA . 6921 1 145 . 1 1 13 13 LEU HB2 H 1 1.648 0.015 . 2 . . . . 13 LEU HB2 . 6921 1 146 . 1 1 13 13 LEU HB3 H 1 1.517 0.006 . 2 . . . . 13 LEU HB3 . 6921 1 147 . 1 1 13 13 LEU HG H 1 1.662 0.009 . 1 . . . . 13 LEU HG . 6921 1 148 . 1 1 13 13 LEU HD11 H 1 0.902 0.015 . 2 . . . . 13 LEU HD1 . 6921 1 149 . 1 1 13 13 LEU HD12 H 1 0.902 0.015 . 2 . . . . 13 LEU HD1 . 6921 1 150 . 1 1 13 13 LEU HD13 H 1 0.902 0.015 . 2 . . . . 13 LEU HD1 . 6921 1 151 . 1 1 13 13 LEU HD21 H 1 0.900 0.000 . 2 . . . . 13 LEU HD2 . 6921 1 152 . 1 1 13 13 LEU HD22 H 1 0.900 0.000 . 2 . . . . 13 LEU HD2 . 6921 1 153 . 1 1 13 13 LEU HD23 H 1 0.900 0.000 . 2 . . . . 13 LEU HD2 . 6921 1 154 . 1 1 13 13 LEU C C 13 178.674 0.016 . 1 . . . . 13 LEU C . 6921 1 155 . 1 1 13 13 LEU CA C 13 58.489 0.161 . 1 . . . . 13 LEU CA . 6921 1 156 . 1 1 13 13 LEU CB C 13 41.959 0.099 . 1 . . . . 13 LEU CB . 6921 1 157 . 1 1 13 13 LEU CG C 13 27.203 0.118 . 1 . . . . 13 LEU CG . 6921 1 158 . 1 1 13 13 LEU CD1 C 13 24.321 0.107 . 1 . . . . 13 LEU CD1 . 6921 1 159 . 1 1 13 13 LEU CD2 C 13 24.400 0.000 . 1 . . . . 13 LEU CD2 . 6921 1 160 . 1 1 13 13 LEU N N 15 123.430 0.123 . 1 . . . . 13 LEU N . 6921 1 161 . 1 1 14 14 GLU H H 1 8.389 0.014 . 1 . . . . 14 GLU H . 6921 1 162 . 1 1 14 14 GLU HA H 1 3.940 0.012 . 1 . . . . 14 GLU HA . 6921 1 163 . 1 1 14 14 GLU HB2 H 1 1.916 0.021 . 2 . . . . 14 GLU HB2 . 6921 1 164 . 1 1 14 14 GLU HB3 H 1 1.895 0.013 . 2 . . . . 14 GLU HB3 . 6921 1 165 . 1 1 14 14 GLU HG2 H 1 2.278 0.007 . 2 . . . . 14 GLU HG2 . 6921 1 166 . 1 1 14 14 GLU HG3 H 1 2.238 0.030 . 2 . . . . 14 GLU HG3 . 6921 1 167 . 1 1 14 14 GLU C C 13 178.218 0.009 . 1 . . . . 14 GLU C . 6921 1 168 . 1 1 14 14 GLU CA C 13 59.681 0.112 . 1 . . . . 14 GLU CA . 6921 1 169 . 1 1 14 14 GLU CB C 13 29.330 0.372 . 1 . . . . 14 GLU CB . 6921 1 170 . 1 1 14 14 GLU CG C 13 36.501 0.098 . 1 . . . . 14 GLU CG . 6921 1 171 . 1 1 14 14 GLU N N 15 116.581 0.215 . 1 . . . . 14 GLU N . 6921 1 172 . 1 1 15 15 GLU H H 1 7.610 0.013 . 1 . . . . 15 GLU H . 6921 1 173 . 1 1 15 15 GLU HA H 1 4.086 0.007 . 1 . . . . 15 GLU HA . 6921 1 174 . 1 1 15 15 GLU HB2 H 1 2.415 0.004 . 2 . . . . 15 GLU HB2 . 6921 1 175 . 1 1 15 15 GLU HB3 H 1 2.288 0.010 . 2 . . . . 15 GLU HB3 . 6921 1 176 . 1 1 15 15 GLU HG2 H 1 2.705 0.016 . 2 . . . . 15 GLU HG2 . 6921 1 177 . 1 1 15 15 GLU HG3 H 1 2.308 0.007 . 2 . . . . 15 GLU HG3 . 6921 1 178 . 1 1 15 15 GLU C C 13 179.067 0.197 . 1 . . . . 15 GLU C . 6921 1 179 . 1 1 15 15 GLU CA C 13 58.997 0.173 . 1 . . . . 15 GLU CA . 6921 1 180 . 1 1 15 15 GLU CB C 13 30.107 0.140 . 1 . . . . 15 GLU CB . 6921 1 181 . 1 1 15 15 GLU CG C 13 36.553 0.111 . 1 . . . . 15 GLU CG . 6921 1 182 . 1 1 15 15 GLU N N 15 117.900 0.166 . 1 . . . . 15 GLU N . 6921 1 183 . 1 1 16 16 ILE H H 1 8.452 0.010 . 1 . . . . 16 ILE H . 6921 1 184 . 1 1 16 16 ILE HA H 1 3.610 0.026 . 1 . . . . 16 ILE HA . 6921 1 185 . 1 1 16 16 ILE HB H 1 1.831 0.009 . 1 . . . . 16 ILE HB . 6921 1 186 . 1 1 16 16 ILE HG12 H 1 2.039 0.011 . 2 . . . . 16 ILE HG12 . 6921 1 187 . 1 1 16 16 ILE HG13 H 1 0.933 0.017 . 2 . . . . 16 ILE HG13 . 6921 1 188 . 1 1 16 16 ILE HG21 H 1 0.726 0.005 . 1 . . . . 16 ILE HG2 . 6921 1 189 . 1 1 16 16 ILE HG22 H 1 0.726 0.005 . 1 . . . . 16 ILE HG2 . 6921 1 190 . 1 1 16 16 ILE HG23 H 1 0.726 0.005 . 1 . . . . 16 ILE HG2 . 6921 1 191 . 1 1 16 16 ILE HD11 H 1 0.729 0.007 . 1 . . . . 16 ILE HD1 . 6921 1 192 . 1 1 16 16 ILE HD12 H 1 0.729 0.007 . 1 . . . . 16 ILE HD1 . 6921 1 193 . 1 1 16 16 ILE HD13 H 1 0.729 0.007 . 1 . . . . 16 ILE HD1 . 6921 1 194 . 1 1 16 16 ILE C C 13 177.769 0.022 . 1 . . . . 16 ILE C . 6921 1 195 . 1 1 16 16 ILE CA C 13 65.877 0.198 . 1 . . . . 16 ILE CA . 6921 1 196 . 1 1 16 16 ILE CB C 13 39.373 0.177 . 1 . . . . 16 ILE CB . 6921 1 197 . 1 1 16 16 ILE CG1 C 13 29.132 0.248 . 1 . . . . 16 ILE CG1 . 6921 1 198 . 1 1 16 16 ILE CG2 C 13 15.815 0.000 . 1 . . . . 16 ILE CG2 . 6921 1 199 . 1 1 16 16 ILE CD1 C 13 16.318 0.258 . 1 . . . . 16 ILE CD1 . 6921 1 200 . 1 1 16 16 ILE N N 15 120.777 0.156 . 1 . . . . 16 ILE N . 6921 1 201 . 1 1 17 17 GLN H H 1 8.109 0.016 . 1 . . . . 17 GLN H . 6921 1 202 . 1 1 17 17 GLN HA H 1 4.321 0.014 . 1 . . . . 17 GLN HA . 6921 1 203 . 1 1 17 17 GLN HB2 H 1 2.114 0.014 . 2 . . . . 17 GLN HB2 . 6921 1 204 . 1 1 17 17 GLN HB3 H 1 1.961 0.004 . 2 . . . . 17 GLN HB3 . 6921 1 205 . 1 1 17 17 GLN HG2 H 1 2.547 0.008 . 2 . . . . 17 GLN HG2 . 6921 1 206 . 1 1 17 17 GLN HG3 H 1 2.527 0.011 . 2 . . . . 17 GLN HG3 . 6921 1 207 . 1 1 17 17 GLN HE21 H 1 6.683 0.015 . 2 . . . . 17 GLN HE21 . 6921 1 208 . 1 1 17 17 GLN HE22 H 1 7.317 0.018 . 2 . . . . 17 GLN HE22 . 6921 1 209 . 1 1 17 17 GLN C C 13 177.061 0.003 . 1 . . . . 17 GLN C . 6921 1 210 . 1 1 17 17 GLN CA C 13 58.079 0.255 . 1 . . . . 17 GLN CA . 6921 1 211 . 1 1 17 17 GLN CB C 13 28.850 0.105 . 1 . . . . 17 GLN CB . 6921 1 212 . 1 1 17 17 GLN CG C 13 34.555 0.107 . 1 . . . . 17 GLN CG . 6921 1 213 . 1 1 17 17 GLN CD C 13 180.510 0.005 . 1 . . . . 17 GLN CD . 6921 1 214 . 1 1 17 17 GLN N N 15 114.973 0.197 . 1 . . . . 17 GLN N . 6921 1 215 . 1 1 17 17 GLN NE2 N 15 109.492 0.265 . 1 . . . . 17 GLN NE2 . 6921 1 216 . 1 1 18 18 LYS H H 1 7.159 0.014 . 1 . . . . 18 LYS H . 6921 1 217 . 1 1 18 18 LYS HA H 1 4.030 0.009 . 1 . . . . 18 LYS HA . 6921 1 218 . 1 1 18 18 LYS HB2 H 1 1.580 0.011 . 2 . . . . 18 LYS HB2 . 6921 1 219 . 1 1 18 18 LYS HB3 H 1 1.393 0.049 . 2 . . . . 18 LYS HB3 . 6921 1 220 . 1 1 18 18 LYS HG2 H 1 1.354 0.005 . 2 . . . . 18 LYS HG2 . 6921 1 221 . 1 1 18 18 LYS HG3 H 1 1.356 0.000 . 2 . . . . 18 LYS HG3 . 6921 1 222 . 1 1 18 18 LYS HD2 H 1 1.587 0.002 . 2 . . . . 18 LYS HD2 . 6921 1 223 . 1 1 18 18 LYS HD3 H 1 1.597 0.008 . 2 . . . . 18 LYS HD3 . 6921 1 224 . 1 1 18 18 LYS HE2 H 1 2.905 0.009 . 2 . . . . 18 LYS HE2 . 6921 1 225 . 1 1 18 18 LYS HE3 H 1 2.915 0.008 . 2 . . . . 18 LYS HE3 . 6921 1 226 . 1 1 18 18 LYS C C 13 177.734 0.074 . 1 . . . . 18 LYS C . 6921 1 227 . 1 1 18 18 LYS CA C 13 57.063 0.199 . 1 . . . . 18 LYS CA . 6921 1 228 . 1 1 18 18 LYS CB C 13 32.522 0.111 . 1 . . . . 18 LYS CB . 6921 1 229 . 1 1 18 18 LYS CG C 13 25.204 0.024 . 1 . . . . 18 LYS CG . 6921 1 230 . 1 1 18 18 LYS CD C 13 25.004 0.145 . 1 . . . . 18 LYS CD . 6921 1 231 . 1 1 18 18 LYS CE C 13 42.279 0.070 . 1 . . . . 18 LYS CE . 6921 1 232 . 1 1 18 18 LYS N N 15 114.082 0.188 . 1 . . . . 18 LYS N . 6921 1 233 . 1 1 19 19 HIS H H 1 7.773 0.016 . 1 . . . . 19 HIS H . 6921 1 234 . 1 1 19 19 HIS HA H 1 3.988 0.014 . 1 . . . . 19 HIS HA . 6921 1 235 . 1 1 19 19 HIS HB2 H 1 2.285 0.020 . 2 . . . . 19 HIS HB2 . 6921 1 236 . 1 1 19 19 HIS HB3 H 1 1.845 0.010 . 2 . . . . 19 HIS HB3 . 6921 1 237 . 1 1 19 19 HIS C C 13 174.041 0.004 . 1 . . . . 19 HIS C . 6921 1 238 . 1 1 19 19 HIS CA C 13 53.716 0.132 . 1 . . . . 19 HIS CA . 6921 1 239 . 1 1 19 19 HIS CB C 13 25.568 0.109 . 1 . . . . 19 HIS CB . 6921 1 240 . 1 1 19 19 HIS N N 15 121.141 0.130 . 1 . . . . 19 HIS N . 6921 1 241 . 1 1 20 20 ASN H H 1 7.422 0.015 . 1 . . . . 20 ASN H . 6921 1 242 . 1 1 20 20 ASN HA H 1 4.684 0.012 . 1 . . . . 20 ASN HA . 6921 1 243 . 1 1 20 20 ASN HB2 H 1 2.252 0.016 . 2 . . . . 20 ASN HB2 . 6921 1 244 . 1 1 20 20 ASN HB3 H 1 2.975 0.019 . 2 . . . . 20 ASN HB3 . 6921 1 245 . 1 1 20 20 ASN HD21 H 1 7.440 0.018 . 2 . . . . 20 ASN HD21 . 6921 1 246 . 1 1 20 20 ASN HD22 H 1 6.509 0.013 . 2 . . . . 20 ASN HD22 . 6921 1 247 . 1 1 20 20 ASN C C 13 175.230 0.066 . 1 . . . . 20 ASN C . 6921 1 248 . 1 1 20 20 ASN CA C 13 51.301 0.142 . 1 . . . . 20 ASN CA . 6921 1 249 . 1 1 20 20 ASN CB C 13 38.553 0.077 . 1 . . . . 20 ASN CB . 6921 1 250 . 1 1 20 20 ASN N N 15 117.483 0.173 . 1 . . . . 20 ASN N . 6921 1 251 . 1 1 20 20 ASN ND2 N 15 108.630 0.312 . 1 . . . . 20 ASN ND2 . 6921 1 252 . 1 1 21 21 HIS H H 1 7.521 0.018 . 1 . . . . 21 HIS H . 6921 1 253 . 1 1 21 21 HIS HA H 1 5.109 0.012 . 1 . . . . 21 HIS HA . 6921 1 254 . 1 1 21 21 HIS HB2 H 1 3.313 0.011 . 2 . . . . 21 HIS HB2 . 6921 1 255 . 1 1 21 21 HIS HB3 H 1 2.974 0.011 . 2 . . . . 21 HIS HB3 . 6921 1 256 . 1 1 21 21 HIS HD2 H 1 7.256 0.005 . 1 . . . . 21 HIS HD2 . 6921 1 257 . 1 1 21 21 HIS HE1 H 1 7.539 0.002 . 1 . . . . 21 HIS HE1 . 6921 1 258 . 1 1 21 21 HIS C C 13 177.417 0.076 . 1 . . . . 21 HIS C . 6921 1 259 . 1 1 21 21 HIS CA C 13 54.640 0.083 . 1 . . . . 21 HIS CA . 6921 1 260 . 1 1 21 21 HIS CB C 13 34.135 0.207 . 1 . . . . 21 HIS CB . 6921 1 261 . 1 1 21 21 HIS CD2 C 13 119.537 0.047 . 1 . . . . 21 HIS CD2 . 6921 1 262 . 1 1 21 21 HIS CE1 C 13 139.713 0.018 . 1 . . . . 21 HIS CE1 . 6921 1 263 . 1 1 21 21 HIS N N 15 116.450 0.172 . 1 . . . . 21 HIS N . 6921 1 264 . 1 1 22 22 SER HA H 1 5.044 0.018 . 1 . . . . 22 SER HA . 6921 1 265 . 1 1 22 22 SER C C 13 174.611 0.149 . 1 . . . . 22 SER C . 6921 1 266 . 1 1 22 22 SER CA C 13 59.103 0.145 . 1 . . . . 22 SER CA . 6921 1 267 . 1 1 22 22 SER CB C 13 64.319 0.2151 . 1 . . . . 22 SER CB . 6921 1 268 . 1 1 23 23 LYS H H 1 8.419 0.010 . 1 . . . . 23 LYS H . 6921 1 269 . 1 1 23 23 LYS HA H 1 4.550 0.008 . 1 . . . . 23 LYS HA . 6921 1 270 . 1 1 23 23 LYS HB2 H 1 2.166 0.016 . 2 . . . . 23 LYS HB2 . 6921 1 271 . 1 1 23 23 LYS HB3 H 1 1.911 0.008 . 2 . . . . 23 LYS HB3 . 6921 1 272 . 1 1 23 23 LYS HG2 H 1 1.555 0.023 . 2 . . . . 23 LYS HG2 . 6921 1 273 . 1 1 23 23 LYS HG3 H 1 1.569 0.024 . 2 . . . . 23 LYS HG3 . 6921 1 274 . 1 1 23 23 LYS HD2 H 1 1.747 0.017 . 2 . . . . 23 LYS HD2 . 6921 1 275 . 1 1 23 23 LYS HD3 H 1 1.754 0.003 . 2 . . . . 23 LYS HD3 . 6921 1 276 . 1 1 23 23 LYS HE2 H 1 3.056 0.006 . 2 . . . . 23 LYS HE2 . 6921 1 277 . 1 1 23 23 LYS HE3 H 1 3.049 0.006 . 2 . . . . 23 LYS HE3 . 6921 1 278 . 1 1 23 23 LYS C C 13 176.824 0.004 . 1 . . . . 23 LYS C . 6921 1 279 . 1 1 23 23 LYS CA C 13 56.321 0.196 . 1 . . . . 23 LYS CA . 6921 1 280 . 1 1 23 23 LYS CB C 13 32.735 0.179 . 1 . . . . 23 LYS CB . 6921 1 281 . 1 1 23 23 LYS CG C 13 25.344 0.272 . 1 . . . . 23 LYS CG . 6921 1 282 . 1 1 23 23 LYS CD C 13 28.827 0.134 . 1 . . . . 23 LYS CD . 6921 1 283 . 1 1 23 23 LYS CE C 13 42.255 0.125 . 1 . . . . 23 LYS CE . 6921 1 284 . 1 1 23 23 LYS N N 15 117.640 0.184 . 1 . . . . 23 LYS N . 6921 1 285 . 1 1 24 24 SER H H 1 7.050 0.019 . 1 . . . . 24 SER H . 6921 1 286 . 1 1 24 24 SER HA H 1 4.723 0.011 . 1 . . . . 24 SER HA . 6921 1 287 . 1 1 24 24 SER HB2 H 1 3.880 0.012 . 2 . . . . 24 SER HB2 . 6921 1 288 . 1 1 24 24 SER HB3 H 1 3.285 0.017 . 2 . . . . 24 SER HB3 . 6921 1 289 . 1 1 24 24 SER C C 13 172.236 0.042 . 1 . . . . 24 SER C . 6921 1 290 . 1 1 24 24 SER CA C 13 58.504 0.188 . 1 . . . . 24 SER CA . 6921 1 291 . 1 1 24 24 SER CB C 13 61.649 0.215 . 1 . . . . 24 SER CB . 6921 1 292 . 1 1 24 24 SER N N 15 114.625 0.156 . 1 . . . . 24 SER N . 6921 1 293 . 1 1 25 25 THR H H 1 8.855 0.014 . 1 . . . . 25 THR H . 6921 1 294 . 1 1 25 25 THR HA H 1 4.274 0.012 . 1 . . . . 25 THR HA . 6921 1 295 . 1 1 25 25 THR HB H 1 3.639 0.008 . 1 . . . . 25 THR HB . 6921 1 296 . 1 1 25 25 THR HG21 H 1 0.809 0.011 . 1 . . . . 25 THR HG2 . 6921 1 297 . 1 1 25 25 THR HG22 H 1 0.809 0.011 . 1 . . . . 25 THR HG2 . 6921 1 298 . 1 1 25 25 THR HG23 H 1 0.809 0.011 . 1 . . . . 25 THR HG2 . 6921 1 299 . 1 1 25 25 THR C C 13 172.501 0.001 . 1 . . . . 25 THR C . 6921 1 300 . 1 1 25 25 THR CA C 13 62.797 0.125 . 1 . . . . 25 THR CA . 6921 1 301 . 1 1 25 25 THR CB C 13 71.776 0.391 . 1 . . . . 25 THR CB . 6921 1 302 . 1 1 25 25 THR CG2 C 13 21.246 0.095 . 1 . . . . 25 THR CG2 . 6921 1 303 . 1 1 25 25 THR N N 15 124.483 0.178 . 1 . . . . 25 THR N . 6921 1 304 . 1 1 26 26 TRP H H 1 8.805 0.016 . 1 . . . . 26 TRP H . 6921 1 305 . 1 1 26 26 TRP HA H 1 6.160 0.015 . 1 . . . . 26 TRP HA . 6921 1 306 . 1 1 26 26 TRP HB2 H 1 2.985 0.018 . 2 . . . . 26 TRP HB2 . 6921 1 307 . 1 1 26 26 TRP HB3 H 1 2.715 0.012 . 2 . . . . 26 TRP HB3 . 6921 1 308 . 1 1 26 26 TRP HD1 H 1 6.713 0.010 . 1 . . . . 26 TRP HD1 . 6921 1 309 . 1 1 26 26 TRP HE1 H 1 8.693 0.009 . 1 . . . . 26 TRP HE1 . 6921 1 310 . 1 1 26 26 TRP HE3 H 1 6.590 0.018 . 1 . . . . 26 TRP HE3 . 6921 1 311 . 1 1 26 26 TRP HZ2 H 1 6.622 0.007 . 1 . . . . 26 TRP HZ2 . 6921 1 312 . 1 1 26 26 TRP HZ3 H 1 5.754 0.006 . 1 . . . . 26 TRP HZ3 . 6921 1 313 . 1 1 26 26 TRP HH2 H 1 6.363 0.006 . 1 . . . . 26 TRP HH2 . 6921 1 314 . 1 1 26 26 TRP C C 13 175.686 0.007 . 1 . . . . 26 TRP C . 6921 1 315 . 1 1 26 26 TRP CA C 13 52.457 0.096 . 1 . . . . 26 TRP CA . 6921 1 316 . 1 1 26 26 TRP CB C 13 33.328 0.081 . 1 . . . . 26 TRP CB . 6921 1 317 . 1 1 26 26 TRP CD1 C 13 121.861 0.163 . 1 . . . . 26 TRP CD1 . 6921 1 318 . 1 1 26 26 TRP CE3 C 13 119.287 0.092 . 1 . . . . 26 TRP CE3 . 6921 1 319 . 1 1 26 26 TRP CZ2 C 13 113.677 0.203 . 1 . . . . 26 TRP CZ2 . 6921 1 320 . 1 1 26 26 TRP CZ3 C 13 119.555 0.079 . 1 . . . . 26 TRP CZ3 . 6921 1 321 . 1 1 26 26 TRP CH2 C 13 124.972 0.039 . 1 . . . . 26 TRP CH2 . 6921 1 322 . 1 1 26 26 TRP N N 15 126.470 0.154 . 1 . . . . 26 TRP N . 6921 1 323 . 1 1 26 26 TRP NE1 N 15 124.343 0.161 . 1 . . . . 26 TRP NE1 . 6921 1 324 . 1 1 27 27 LEU H H 1 8.483 0.015 . 1 . . . . 27 LEU H . 6921 1 325 . 1 1 27 27 LEU HA H 1 4.475 0.008 . 1 . . . . 27 LEU HA . 6921 1 326 . 1 1 27 27 LEU HB2 H 1 1.211 0.013 . 2 . . . . 27 LEU HB2 . 6921 1 327 . 1 1 27 27 LEU HB3 H 1 0.747 0.011 . 2 . . . . 27 LEU HB3 . 6921 1 328 . 1 1 27 27 LEU HG H 1 -0.458 0.007 . 1 . . . . 27 LEU HG . 6921 1 329 . 1 1 27 27 LEU HD11 H 1 -0.611 0.007 . 2 . . . . 27 LEU HD1 . 6921 1 330 . 1 1 27 27 LEU HD12 H 1 -0.611 0.007 . 2 . . . . 27 LEU HD1 . 6921 1 331 . 1 1 27 27 LEU HD13 H 1 -0.611 0.007 . 2 . . . . 27 LEU HD1 . 6921 1 332 . 1 1 27 27 LEU HD21 H 1 0.814 0.008 . 2 . . . . 27 LEU HD2 . 6921 1 333 . 1 1 27 27 LEU HD22 H 1 0.814 0.008 . 2 . . . . 27 LEU HD2 . 6921 1 334 . 1 1 27 27 LEU HD23 H 1 0.814 0.008 . 2 . . . . 27 LEU HD2 . 6921 1 335 . 1 1 27 27 LEU C C 13 174.227 0.004 . 1 . . . . 27 LEU C . 6921 1 336 . 1 1 27 27 LEU CA C 13 54.531 0.135 . 1 . . . . 27 LEU CA . 6921 1 337 . 1 1 27 27 LEU CB C 13 45.262 0.053 . 1 . . . . 27 LEU CB . 6921 1 338 . 1 1 27 27 LEU CG C 13 23.271 0.140 . 1 . . . . 27 LEU CG . 6921 1 339 . 1 1 27 27 LEU CD1 C 13 26.223 0.112 . 1 . . . . 27 LEU CD1 . 6921 1 340 . 1 1 27 27 LEU CD2 C 13 26.318 0.063 . 1 . . . . 27 LEU CD2 . 6921 1 341 . 1 1 27 27 LEU N N 15 115.927 0.154 . 1 . . . . 27 LEU N . 6921 1 342 . 1 1 28 28 ILE H H 1 8.012 0.018 . 1 . . . . 28 ILE H . 6921 1 343 . 1 1 28 28 ILE HA H 1 4.984 0.011 . 1 . . . . 28 ILE HA . 6921 1 344 . 1 1 28 28 ILE HB H 1 1.382 0.013 . 1 . . . . 28 ILE HB . 6921 1 345 . 1 1 28 28 ILE HG12 H 1 1.282 0.014 . 2 . . . . 28 ILE HG12 . 6921 1 346 . 1 1 28 28 ILE HG13 H 1 0.526 0.009 . 2 . . . . 28 ILE HG13 . 6921 1 347 . 1 1 28 28 ILE HG21 H 1 0.667 0.011 . 1 . . . . 28 ILE HG2 . 6921 1 348 . 1 1 28 28 ILE HG22 H 1 0.667 0.011 . 1 . . . . 28 ILE HG2 . 6921 1 349 . 1 1 28 28 ILE HG23 H 1 0.667 0.011 . 1 . . . . 28 ILE HG2 . 6921 1 350 . 1 1 28 28 ILE HD11 H 1 0.732 0.015 . 1 . . . . 28 ILE HD1 . 6921 1 351 . 1 1 28 28 ILE HD12 H 1 0.732 0.015 . 1 . . . . 28 ILE HD1 . 6921 1 352 . 1 1 28 28 ILE HD13 H 1 0.732 0.015 . 1 . . . . 28 ILE HD1 . 6921 1 353 . 1 1 28 28 ILE C C 13 174.914 0.009 . 1 . . . . 28 ILE C . 6921 1 354 . 1 1 28 28 ILE CA C 13 59.378 0.185 . 1 . . . . 28 ILE CA . 6921 1 355 . 1 1 28 28 ILE CB C 13 40.580 0.054 . 1 . . . . 28 ILE CB . 6921 1 356 . 1 1 28 28 ILE CG1 C 13 27.730 0.179 . 1 . . . . 28 ILE CG1 . 6921 1 357 . 1 1 28 28 ILE CG2 C 13 17.919 0.198 . 1 . . . . 28 ILE CG2 . 6921 1 358 . 1 1 28 28 ILE CD1 C 13 15.519 0.116 . 1 . . . . 28 ILE CD1 . 6921 1 359 . 1 1 28 28 ILE N N 15 120.257 0.153 . 1 . . . . 28 ILE N . 6921 1 360 . 1 1 29 29 LEU H H 1 8.385 0.015 . 1 . . . . 29 LEU H . 6921 1 361 . 1 1 29 29 LEU HA H 1 4.391 0.009 . 1 . . . . 29 LEU HA . 6921 1 362 . 1 1 29 29 LEU HB2 H 1 1.262 0.007 . 2 . . . . 29 LEU HB2 . 6921 1 363 . 1 1 29 29 LEU HB3 H 1 0.203 0.015 . 2 . . . . 29 LEU HB3 . 6921 1 364 . 1 1 29 29 LEU HG H 1 -1.954 0.010 . 1 . . . . 29 LEU HG . 6921 1 365 . 1 1 29 29 LEU HD11 H 1 -0.059 0.006 . 2 . . . . 29 LEU HD1 . 6921 1 366 . 1 1 29 29 LEU HD12 H 1 -0.059 0.006 . 2 . . . . 29 LEU HD1 . 6921 1 367 . 1 1 29 29 LEU HD13 H 1 -0.059 0.006 . 2 . . . . 29 LEU HD1 . 6921 1 368 . 1 1 29 29 LEU HD21 H 1 -0.776 0.010 . 2 . . . . 29 LEU HD2 . 6921 1 369 . 1 1 29 29 LEU HD22 H 1 -0.776 0.010 . 2 . . . . 29 LEU HD2 . 6921 1 370 . 1 1 29 29 LEU HD23 H 1 -0.776 0.010 . 2 . . . . 29 LEU HD2 . 6921 1 371 . 1 1 29 29 LEU C C 13 177.321 0.064 . 1 . . . . 29 LEU C . 6921 1 372 . 1 1 29 29 LEU CA C 13 53.408 0.122 . 1 . . . . 29 LEU CA . 6921 1 373 . 1 1 29 29 LEU CB C 13 43.504 0.086 . 1 . . . . 29 LEU CB . 6921 1 374 . 1 1 29 29 LEU CG C 13 23.058 0.100 . 1 . . . . 29 LEU CG . 6921 1 375 . 1 1 29 29 LEU CD1 C 13 24.811 0.077 . 1 . . . . 29 LEU CD1 . 6921 1 376 . 1 1 29 29 LEU CD2 C 13 24.940 0.092 . 1 . . . . 29 LEU CD2 . 6921 1 377 . 1 1 29 29 LEU N N 15 121.490 0.159 . 1 . . . . 29 LEU N . 6921 1 378 . 1 1 30 30 HIS H H 1 9.243 0.019 . 1 . . . . 30 HIS H . 6921 1 379 . 1 1 30 30 HIS HA H 1 3.793 0.018 . 1 . . . . 30 HIS HA . 6921 1 380 . 1 1 30 30 HIS HB2 H 1 3.099 0.026 . 1 . . . . 30 HIS HB2 . 6921 1 381 . 1 1 30 30 HIS HB3 H 1 3.099 0.022 . 1 . . . . 30 HIS HB3 . 6921 1 382 . 1 1 30 30 HIS HD2 H 1 7.003 0.013 . 1 . . . . 30 HIS HD2 . 6921 1 383 . 1 1 30 30 HIS C C 13 174.732 0.020 . 1 . . . . 30 HIS C . 6921 1 384 . 1 1 30 30 HIS CA C 13 57.340 0.139 . 1 . . . . 30 HIS CA . 6921 1 385 . 1 1 30 30 HIS CB C 13 28.113 0.282 . 1 . . . . 30 HIS CB . 6921 1 386 . 1 1 30 30 HIS CD2 C 13 119.772 0.070 . 1 . . . . 30 HIS CD2 . 6921 1 387 . 1 1 30 30 HIS N N 15 124.775 0.156 . 1 . . . . 30 HIS N . 6921 1 388 . 1 1 31 31 HIS H H 1 8.498 0.021 . 1 . . . . 31 HIS H . 6921 1 389 . 1 1 31 31 HIS HA H 1 3.866 0.011 . 1 . . . . 31 HIS HA . 6921 1 390 . 1 1 31 31 HIS HB2 H 1 3.659 0.014 . 2 . . . . 31 HIS HB2 . 6921 1 391 . 1 1 31 31 HIS HB3 H 1 3.202 0.024 . 2 . . . . 31 HIS HB3 . 6921 1 392 . 1 1 31 31 HIS HD2 H 1 6.861 0.012 . 1 . . . . 31 HIS HD2 . 6921 1 393 . 1 1 31 31 HIS HE1 H 1 7.542 0.004 . 1 . . . . 31 HIS HE1 . 6921 1 394 . 1 1 31 31 HIS C C 13 173.405 0.000 . 1 . . . . 31 HIS C . 6921 1 395 . 1 1 31 31 HIS CA C 13 58.595 0.227 . 1 . . . . 31 HIS CA . 6921 1 396 . 1 1 31 31 HIS CB C 13 29.581 0.160 . 1 . . . . 31 HIS CB . 6921 1 397 . 1 1 31 31 HIS CD2 C 13 117.569 0.178 . 1 . . . . 31 HIS CD2 . 6921 1 398 . 1 1 31 31 HIS CE1 C 13 139.691 0.029 . 1 . . . . 31 HIS CE1 . 6921 1 399 . 1 1 31 31 HIS N N 15 107.342 0.323 . 1 . . . . 31 HIS N . 6921 1 400 . 1 1 32 32 LYS H H 1 8.247 0.026 . 1 . . . . 32 LYS H . 6921 1 401 . 1 1 32 32 LYS HA H 1 4.749 0.012 . 1 . . . . 32 LYS HA . 6921 1 402 . 1 1 32 32 LYS HB2 H 1 2.118 0.015 . 2 . . . . 32 LYS HB2 . 6921 1 403 . 1 1 32 32 LYS HB3 H 1 1.374 0.018 . 2 . . . . 32 LYS HB3 . 6921 1 404 . 1 1 32 32 LYS HG2 H 1 1.575 0.006 . 2 . . . . 32 LYS HG2 . 6921 1 405 . 1 1 32 32 LYS HG3 H 1 1.547 0.005 . 2 . . . . 32 LYS HG3 . 6921 1 406 . 1 1 32 32 LYS HD2 H 1 1.637 0.009 . 2 . . . . 32 LYS HD2 . 6921 1 407 . 1 1 32 32 LYS HD3 H 1 1.635 0.012 . 2 . . . . 32 LYS HD3 . 6921 1 408 . 1 1 32 32 LYS HE2 H 1 3.032 0.010 . 2 . . . . 32 LYS HE2 . 6921 1 409 . 1 1 32 32 LYS HE3 H 1 3.030 0.009 . 2 . . . . 32 LYS HE3 . 6921 1 410 . 1 1 32 32 LYS C C 13 173.402 0.000 . 1 . . . . 32 LYS C . 6921 1 411 . 1 1 32 32 LYS CA C 13 55.805 0.172 . 1 . . . . 32 LYS CA . 6921 1 412 . 1 1 32 32 LYS CB C 13 34.000 0.108 . 1 . . . . 32 LYS CB . 6921 1 413 . 1 1 32 32 LYS CG C 13 25.977 0.228 . 1 . . . . 32 LYS CG . 6921 1 414 . 1 1 32 32 LYS CD C 13 29.167 0.107 . 1 . . . . 32 LYS CD . 6921 1 415 . 1 1 32 32 LYS CE C 13 42.324 0.113 . 1 . . . . 32 LYS CE . 6921 1 416 . 1 1 32 32 LYS N N 15 121.288 0.145 . 1 . . . . 32 LYS N . 6921 1 417 . 1 1 33 33 VAL H H 1 8.277 0.018 . 1 . . . . 33 VAL H . 6921 1 418 . 1 1 33 33 VAL HA H 1 4.075 0.011 . 1 . . . . 33 VAL HA . 6921 1 419 . 1 1 33 33 VAL HB H 1 1.041 0.015 . 1 . . . . 33 VAL HB . 6921 1 420 . 1 1 33 33 VAL HG11 H 1 0.557 0.007 . 2 . . . . 33 VAL HG1 . 6921 1 421 . 1 1 33 33 VAL HG12 H 1 0.557 0.007 . 2 . . . . 33 VAL HG1 . 6921 1 422 . 1 1 33 33 VAL HG13 H 1 0.557 0.007 . 2 . . . . 33 VAL HG1 . 6921 1 423 . 1 1 33 33 VAL HG21 H 1 0.053 0.014 . 2 . . . . 33 VAL HG2 . 6921 1 424 . 1 1 33 33 VAL HG22 H 1 0.053 0.014 . 2 . . . . 33 VAL HG2 . 6921 1 425 . 1 1 33 33 VAL HG23 H 1 0.053 0.014 . 2 . . . . 33 VAL HG2 . 6921 1 426 . 1 1 33 33 VAL C C 13 173.479 0.010 . 1 . . . . 33 VAL C . 6921 1 427 . 1 1 33 33 VAL CA C 13 61.714 0.331 . 1 . . . . 33 VAL CA . 6921 1 428 . 1 1 33 33 VAL CB C 13 32.523 0.064 . 1 . . . . 33 VAL CB . 6921 1 429 . 1 1 33 33 VAL CG1 C 13 22.155 0.126 . 1 . . . . 33 VAL CG1 . 6921 1 430 . 1 1 33 33 VAL CG2 C 13 22.306 0.113 . 1 . . . . 33 VAL CG2 . 6921 1 431 . 1 1 33 33 VAL N N 15 120.384 0.195 . 1 . . . . 33 VAL N . 6921 1 432 . 1 1 34 34 TYR H H 1 8.821 0.016 . 1 . . . . 34 TYR H . 6921 1 433 . 1 1 34 34 TYR HA H 1 4.429 0.013 . 1 . . . . 34 TYR HA . 6921 1 434 . 1 1 34 34 TYR HB2 H 1 2.089 0.010 . 2 . . . . 34 TYR HB2 . 6921 1 435 . 1 1 34 34 TYR HB3 H 1 1.877 0.014 . 2 . . . . 34 TYR HB3 . 6921 1 436 . 1 1 34 34 TYR HD1 H 1 6.597 0.005 . 3 . . . . 34 TYR HD1 . 6921 1 437 . 1 1 34 34 TYR HD2 H 1 6.600 0.005 . 3 . . . . 34 TYR HD2 . 6921 1 438 . 1 1 34 34 TYR HE1 H 1 6.481 0.010 . 3 . . . . 34 TYR HE1 . 6921 1 439 . 1 1 34 34 TYR HE2 H 1 6.558 0.052 . 3 . . . . 34 TYR HE2 . 6921 1 440 . 1 1 34 34 TYR C C 13 174.695 0.022 . 1 . . . . 34 TYR C . 6921 1 441 . 1 1 34 34 TYR CA C 13 56.225 0.094 . 1 . . . . 34 TYR CA . 6921 1 442 . 1 1 34 34 TYR CB C 13 39.916 0.070 . 1 . . . . 34 TYR CB . 6921 1 443 . 1 1 34 34 TYR CD1 C 13 131.970 0.158 . 3 . . . . 34 TYR CD1 . 6921 1 444 . 1 1 34 34 TYR CD2 C 13 131.778 0.081 . 3 . . . . 34 TYR CD2 . 6921 1 445 . 1 1 34 34 TYR CE1 C 13 118.965 0.072 . 3 . . . . 34 TYR CE1 . 6921 1 446 . 1 1 34 34 TYR CE2 C 13 118.784 0.000 . 3 . . . . 34 TYR CE2 . 6921 1 447 . 1 1 34 34 TYR N N 15 125.901 0.140 . 1 . . . . 34 TYR N . 6921 1 448 . 1 1 35 35 ASP H H 1 8.158 0.017 . 1 . . . . 35 ASP H . 6921 1 449 . 1 1 35 35 ASP HA H 1 4.981 0.015 . 1 . . . . 35 ASP HA . 6921 1 450 . 1 1 35 35 ASP HB2 H 1 2.906 0.013 . 2 . . . . 35 ASP HB2 . 6921 1 451 . 1 1 35 35 ASP HB3 H 1 1.797 0.015 . 2 . . . . 35 ASP HB3 . 6921 1 452 . 1 1 35 35 ASP C C 13 177.753 1.078 . 1 . . . . 35 ASP C . 6921 1 453 . 1 1 35 35 ASP CA C 13 52.982 0.131 . 1 . . . . 35 ASP CA . 6921 1 454 . 1 1 35 35 ASP CB C 13 40.993 0.080 . 1 . . . . 35 ASP CB . 6921 1 455 . 1 1 35 35 ASP N N 15 119.210 0.167 . 1 . . . . 35 ASP N . 6921 1 456 . 1 1 36 36 LEU H H 1 8.356 0.017 . 1 . . . . 36 LEU H . 6921 1 457 . 1 1 36 36 LEU HA H 1 4.275 0.011 . 1 . . . . 36 LEU HA . 6921 1 458 . 1 1 36 36 LEU HB2 H 1 1.671 0.015 . 2 . . . . 36 LEU HB2 . 6921 1 459 . 1 1 36 36 LEU HB3 H 1 1.049 0.007 . 2 . . . . 36 LEU HB3 . 6921 1 460 . 1 1 36 36 LEU HG H 1 -0.483 0.007 . 1 . . . . 36 LEU HG . 6921 1 461 . 1 1 36 36 LEU HD11 H 1 0.977 0.012 . 2 . . . . 36 LEU HD1 . 6921 1 462 . 1 1 36 36 LEU HD12 H 1 0.977 0.012 . 2 . . . . 36 LEU HD1 . 6921 1 463 . 1 1 36 36 LEU HD13 H 1 0.977 0.012 . 2 . . . . 36 LEU HD1 . 6921 1 464 . 1 1 36 36 LEU HD21 H 1 -0.070 0.010 . 2 . . . . 36 LEU HD2 . 6921 1 465 . 1 1 36 36 LEU HD22 H 1 -0.070 0.010 . 2 . . . . 36 LEU HD2 . 6921 1 466 . 1 1 36 36 LEU HD23 H 1 -0.070 0.010 . 2 . . . . 36 LEU HD2 . 6921 1 467 . 1 1 36 36 LEU C C 13 176.662 0.003 . 1 . . . . 36 LEU C . 6921 1 468 . 1 1 36 36 LEU CA C 13 52.890 0.094 . 1 . . . . 36 LEU CA . 6921 1 469 . 1 1 36 36 LEU CB C 13 42.285 0.064 . 1 . . . . 36 LEU CB . 6921 1 470 . 1 1 36 36 LEU CG C 13 27.129 0.067 . 1 . . . . 36 LEU CG . 6921 1 471 . 1 1 36 36 LEU CD1 C 13 26.357 0.170 . 1 . . . . 36 LEU CD1 . 6921 1 472 . 1 1 36 36 LEU CD2 C 13 24.115 0.152 . 1 . . . . 36 LEU CD2 . 6921 1 473 . 1 1 36 36 LEU N N 15 122.160 0.156 . 1 . . . . 36 LEU N . 6921 1 474 . 1 1 37 37 THR H H 1 8.664 0.009 . 1 . . . . 37 THR H . 6921 1 475 . 1 1 37 37 THR HA H 1 3.709 0.012 . 1 . . . . 37 THR HA . 6921 1 476 . 1 1 37 37 THR HB H 1 4.309 0.018 . 1 . . . . 37 THR HB . 6921 1 477 . 1 1 37 37 THR HG21 H 1 1.334 0.013 . 1 . . . . 37 THR HG2 . 6921 1 478 . 1 1 37 37 THR HG22 H 1 1.334 0.013 . 1 . . . . 37 THR HG2 . 6921 1 479 . 1 1 37 37 THR HG23 H 1 1.334 0.013 . 1 . . . . 37 THR HG2 . 6921 1 480 . 1 1 37 37 THR C C 13 176.512 0.220 . 1 . . . . 37 THR C . 6921 1 481 . 1 1 37 37 THR CA C 13 69.452 0.245 . 1 . . . . 37 THR CA . 6921 1 482 . 1 1 37 37 THR CB C 13 69.459 0.174 . 1 . . . . 37 THR CB . 6921 1 483 . 1 1 37 37 THR CG2 C 13 21.494 0.313 . 1 . . . . 37 THR CG2 . 6921 1 484 . 1 1 37 37 THR N N 15 118.799 0.160 . 1 . . . . 37 THR N . 6921 1 485 . 1 1 38 38 LYS H H 1 8.919 0.013 . 1 . . . . 38 LYS H . 6921 1 486 . 1 1 38 38 LYS HA H 1 4.571 0.008 . 1 . . . . 38 LYS HA . 6921 1 487 . 1 1 38 38 LYS HB2 H 1 2.210 0.015 . 2 . . . . 38 LYS HB2 . 6921 1 488 . 1 1 38 38 LYS HB3 H 1 1.996 0.025 . 2 . . . . 38 LYS HB3 . 6921 1 489 . 1 1 38 38 LYS HG2 H 1 1.754 0.121 . 2 . . . . 38 LYS HG2 . 6921 1 490 . 1 1 38 38 LYS HG3 H 1 1.680 0.016 . 2 . . . . 38 LYS HG3 . 6921 1 491 . 1 1 38 38 LYS HD2 H 1 1.893 0.008 . 2 . . . . 38 LYS HD2 . 6921 1 492 . 1 1 38 38 LYS HD3 H 1 1.892 0.008 . 2 . . . . 38 LYS HD3 . 6921 1 493 . 1 1 38 38 LYS HE2 H 1 3.175 0.008 . 2 . . . . 38 LYS HE2 . 6921 1 494 . 1 1 38 38 LYS HE3 H 1 3.166 0.014 . 2 . . . . 38 LYS HE3 . 6921 1 495 . 1 1 38 38 LYS C C 13 176.692 0.010 . 1 . . . . 38 LYS C . 6921 1 496 . 1 1 38 38 LYS CA C 13 57.595 0.162 . 1 . . . . 38 LYS CA . 6921 1 497 . 1 1 38 38 LYS CB C 13 32.244 0.231 . 1 . . . . 38 LYS CB . 6921 1 498 . 1 1 38 38 LYS CG C 13 25.331 0.115 . 1 . . . . 38 LYS CG . 6921 1 499 . 1 1 38 38 LYS CD C 13 28.947 0.105 . 1 . . . . 38 LYS CD . 6921 1 500 . 1 1 38 38 LYS CE C 13 42.134 0.072 . 1 . . . . 38 LYS CE . 6921 1 501 . 1 1 38 38 LYS N N 15 116.680 0.186 . 1 . . . . 38 LYS N . 6921 1 502 . 1 1 39 39 PHE H H 1 8.104 0.014 . 1 . . . . 39 PHE H . 6921 1 503 . 1 1 39 39 PHE HA H 1 5.158 0.010 . 1 . . . . 39 PHE HA . 6921 1 504 . 1 1 39 39 PHE HB2 H 1 2.861 0.010 . 2 . . . . 39 PHE HB2 . 6921 1 505 . 1 1 39 39 PHE HB3 H 1 2.594 0.012 . 2 . . . . 39 PHE HB3 . 6921 1 506 . 1 1 39 39 PHE HD1 H 1 7.535 0.005 . 1 . . . . 39 PHE HD1 . 6921 1 507 . 1 1 39 39 PHE HD2 H 1 7.530 0.007 . 1 . . . . 39 PHE HD2 . 6921 1 508 . 1 1 39 39 PHE HE1 H 1 8.339 0.003 . 1 . . . . 39 PHE HE1 . 6921 1 509 . 1 1 39 39 PHE HE2 H 1 8.343 0.000 . 1 . . . . 39 PHE HE2 . 6921 1 510 . 1 1 39 39 PHE HZ H 1 7.821 0.002 . 1 . . . . 39 PHE HZ . 6921 1 511 . 1 1 39 39 PHE C C 13 176.336 0.069 . 1 . . . . 39 PHE C . 6921 1 512 . 1 1 39 39 PHE CA C 13 57.457 0.208 . 1 . . . . 39 PHE CA . 6921 1 513 . 1 1 39 39 PHE CB C 13 42.018 0.121 . 1 . . . . 39 PHE CB . 6921 1 514 . 1 1 39 39 PHE CD1 C 13 133.549 0.074 . 1 . . . . 39 PHE CD1 . 6921 1 515 . 1 1 39 39 PHE CD2 C 13 133.500 0.107 . 1 . . . . 39 PHE CD2 . 6921 1 516 . 1 1 39 39 PHE CE1 C 13 129.744 0.019 . 1 . . . . 39 PHE CE1 . 6921 1 517 . 1 1 39 39 PHE CE2 C 13 129.734 0.000 . 1 . . . . 39 PHE CE2 . 6921 1 518 . 1 1 39 39 PHE CZ C 13 129.681 0.006 . 1 . . . . 39 PHE CZ . 6921 1 519 . 1 1 39 39 PHE N N 15 119.477 0.197 . 1 . . . . 39 PHE N . 6921 1 520 . 1 1 40 40 LEU H H 1 7.808 0.015 . 1 . . . . 40 LEU H . 6921 1 521 . 1 1 40 40 LEU HA H 1 4.763 0.009 . 1 . . . . 40 LEU HA . 6921 1 522 . 1 1 40 40 LEU HB2 H 1 2.375 0.008 . 2 . . . . 40 LEU HB2 . 6921 1 523 . 1 1 40 40 LEU HB3 H 1 2.082 0.009 . 2 . . . . 40 LEU HB3 . 6921 1 524 . 1 1 40 40 LEU HG H 1 2.469 0.006 . 1 . . . . 40 LEU HG . 6921 1 525 . 1 1 40 40 LEU HD11 H 1 1.279 0.013 . 2 . . . . 40 LEU HD1 . 6921 1 526 . 1 1 40 40 LEU HD12 H 1 1.279 0.013 . 2 . . . . 40 LEU HD1 . 6921 1 527 . 1 1 40 40 LEU HD13 H 1 1.279 0.013 . 2 . . . . 40 LEU HD1 . 6921 1 528 . 1 1 40 40 LEU HD21 H 1 1.192 0.008 . 2 . . . . 40 LEU HD2 . 6921 1 529 . 1 1 40 40 LEU HD22 H 1 1.192 0.008 . 2 . . . . 40 LEU HD2 . 6921 1 530 . 1 1 40 40 LEU HD23 H 1 1.192 0.008 . 2 . . . . 40 LEU HD2 . 6921 1 531 . 1 1 40 40 LEU C C 13 178.407 0.053 . 1 . . . . 40 LEU C . 6921 1 532 . 1 1 40 40 LEU CA C 13 60.519 0.247 . 1 . . . . 40 LEU CA . 6921 1 533 . 1 1 40 40 LEU CB C 13 43.040 0.104 . 1 . . . . 40 LEU CB . 6921 1 534 . 1 1 40 40 LEU CG C 13 27.121 0.083 . 1 . . . . 40 LEU CG . 6921 1 535 . 1 1 40 40 LEU CD1 C 13 25.774 0.127 . 1 . . . . 40 LEU CD1 . 6921 1 536 . 1 1 40 40 LEU CD2 C 13 24.751 0.077 . 1 . . . . 40 LEU CD2 . 6921 1 537 . 1 1 40 40 LEU N N 15 118.961 0.173 . 1 . . . . 40 LEU N . 6921 1 538 . 1 1 41 41 GLU H H 1 8.523 0.012 . 1 . . . . 41 GLU H . 6921 1 539 . 1 1 41 41 GLU HA H 1 4.873 0.014 . 1 . . . . 41 GLU HA . 6921 1 540 . 1 1 41 41 GLU HB2 H 1 2.510 0.016 . 2 . . . . 41 GLU HB2 . 6921 1 541 . 1 1 41 41 GLU HB3 H 1 2.389 0.015 . 2 . . . . 41 GLU HB3 . 6921 1 542 . 1 1 41 41 GLU HG2 H 1 2.643 0.012 . 2 . . . . 41 GLU HG2 . 6921 1 543 . 1 1 41 41 GLU HG3 H 1 2.570 0.000 . 2 . . . . 41 GLU HG3 . 6921 1 544 . 1 1 41 41 GLU C C 13 177.252 0.035 . 1 . . . . 41 GLU C . 6921 1 545 . 1 1 41 41 GLU CA C 13 58.524 0.289 . 1 . . . . 41 GLU CA . 6921 1 546 . 1 1 41 41 GLU CB C 13 30.495 0.130 . 1 . . . . 41 GLU CB . 6921 1 547 . 1 1 41 41 GLU CG C 13 36.832 0.145 . 1 . . . . 41 GLU CG . 6921 1 548 . 1 1 41 41 GLU N N 15 111.905 0.222 . 1 . . . . 41 GLU N . 6921 1 549 . 1 1 42 42 GLU H H 1 8.260 0.015 . 1 . . . . 42 GLU H . 6921 1 550 . 1 1 42 42 GLU HA H 1 4.866 0.018 . 1 . . . . 42 GLU HA . 6921 1 551 . 1 1 42 42 GLU HB2 H 1 2.487 0.042 . 2 . . . . 42 GLU HB2 . 6921 1 552 . 1 1 42 42 GLU HB3 H 1 2.435 0.008 . 2 . . . . 42 GLU HB3 . 6921 1 553 . 1 1 42 42 GLU HG2 H 1 2.664 0.000 . 2 . . . . 42 GLU HG2 . 6921 1 554 . 1 1 42 42 GLU HG3 H 1 2.649 0.006 . 2 . . . . 42 GLU HG3 . 6921 1 555 . 1 1 42 42 GLU C C 13 179.243 2.817 . 1 . . . . 42 GLU C . 6921 1 556 . 1 1 42 42 GLU CA C 13 56.305 0.134 . 1 . . . . 42 GLU CA . 6921 1 557 . 1 1 42 42 GLU CB C 13 32.068 0.108 . 1 . . . . 42 GLU CB . 6921 1 558 . 1 1 42 42 GLU CG C 13 37.080 0.050 . 1 . . . . 42 GLU CG . 6921 1 559 . 1 1 42 42 GLU N N 15 117.504 0.161 . 1 . . . . 42 GLU N . 6921 1 560 . 1 1 43 43 HIS H H 1 8.870 0.013 . 1 . . . . 43 HIS H . 6921 1 561 . 1 1 43 43 HIS HA H 1 4.473 0.017 . 1 . . . . 43 HIS HA . 6921 1 562 . 1 1 43 43 HIS HB2 H 1 2.402 0.006 . 2 . . . . 43 HIS HB2 . 6921 1 563 . 1 1 43 43 HIS HB3 H 1 1.834 0.011 . 2 . . . . 43 HIS HB3 . 6921 1 564 . 1 1 43 43 HIS C C 13 178.220 0.000 . 1 . . . . 43 HIS C . 6921 1 565 . 1 1 43 43 HIS CA C 13 64.645 0.139 . 1 . . . . 43 HIS CA . 6921 1 566 . 1 1 43 43 HIS CB C 13 31.755 0.161 . 1 . . . . 43 HIS CB . 6921 1 567 . 1 1 43 43 HIS N N 15 119.794 0.147 . 1 . . . . 43 HIS N . 6921 1 568 . 1 1 44 44 PRO HA H 1 4.064 0.012 . 1 . . . . 44 PRO HA . 6921 1 569 . 1 1 44 44 PRO HB2 H 1 0.783 0.007 . 2 . . . . 44 PRO HB2 . 6921 1 570 . 1 1 44 44 PRO HB3 H 1 -3.193 0.006 . 2 . . . . 44 PRO HB3 . 6921 1 571 . 1 1 44 44 PRO HG2 H 1 1.357 0.007 . 2 . . . . 44 PRO HG2 . 6921 1 572 . 1 1 44 44 PRO HG3 H 1 -0.316 0.007 . 2 . . . . 44 PRO HG3 . 6921 1 573 . 1 1 44 44 PRO HD2 H 1 4.405 0.006 . 2 . . . . 44 PRO HD2 . 6921 1 574 . 1 1 44 44 PRO HD3 H 1 0.686 0.004 . 2 . . . . 44 PRO HD3 . 6921 1 575 . 1 1 44 44 PRO CA C 13 64.813 0.111 . 1 . . . . 44 PRO CA . 6921 1 576 . 1 1 44 44 PRO CB C 13 31.622 0.151 . 1 . . . . 44 PRO CB . 6921 1 577 . 1 1 44 44 PRO CG C 13 28.259 0.163 . 1 . . . . 44 PRO CG . 6921 1 578 . 1 1 44 44 PRO CD C 13 50.676 0.039 . 1 . . . . 44 PRO CD . 6921 1 579 . 1 1 45 45 GLY HA2 H 1 6.153 0.005 . 2 . . . . 45 GLY HA2 . 6921 1 580 . 1 1 45 45 GLY HA3 H 1 5.766 0.010 . 2 . . . . 45 GLY HA3 . 6921 1 581 . 1 1 45 45 GLY C C 13 175.173 0.005 . 1 . . . . 45 GLY C . 6921 1 582 . 1 1 45 45 GLY CA C 13 46.607 0.094 . 1 . . . . 45 GLY CA . 6921 1 583 . 1 1 46 46 GLY H H 1 10.293 0.016 . 1 . . . . 46 GLY H . 6921 1 584 . 1 1 46 46 GLY HA2 H 1 5.646 0.009 . 2 . . . . 46 GLY HA2 . 6921 1 585 . 1 1 46 46 GLY HA3 H 1 5.976 0.007 . 2 . . . . 46 GLY HA3 . 6921 1 586 . 1 1 46 46 GLY C C 13 177.050 0.003 . 1 . . . . 46 GLY C . 6921 1 587 . 1 1 46 46 GLY CA C 13 46.636 0.185 . 1 . . . . 46 GLY CA . 6921 1 588 . 1 1 46 46 GLY N N 15 111.781 0.209 . 1 . . . . 46 GLY N . 6921 1 589 . 1 1 47 47 GLU H H 1 9.911 0.012 . 1 . . . . 47 GLU H . 6921 1 590 . 1 1 47 47 GLU HA H 1 5.780 0.007 . 1 . . . . 47 GLU HA . 6921 1 591 . 1 1 47 47 GLU HB2 H 1 2.837 0.019 . 2 . . . . 47 GLU HB2 . 6921 1 592 . 1 1 47 47 GLU HB3 H 1 2.791 0.023 . 2 . . . . 47 GLU HB3 . 6921 1 593 . 1 1 47 47 GLU HG2 H 1 2.873 0.006 . 2 . . . . 47 GLU HG2 . 6921 1 594 . 1 1 47 47 GLU HG3 H 1 2.843 0.019 . 2 . . . . 47 GLU HG3 . 6921 1 595 . 1 1 47 47 GLU C C 13 179.272 0.026 . 1 . . . . 47 GLU C . 6921 1 596 . 1 1 47 47 GLU CA C 13 59.589 0.184 . 1 . . . . 47 GLU CA . 6921 1 597 . 1 1 47 47 GLU CB C 13 31.802 0.134 . 1 . . . . 47 GLU CB . 6921 1 598 . 1 1 47 47 GLU CG C 13 36.736 0.084 . 1 . . . . 47 GLU CG . 6921 1 599 . 1 1 47 47 GLU N N 15 120.670 0.137 . 1 . . . . 47 GLU N . 6921 1 600 . 1 1 48 48 GLU H H 1 9.543 0.012 . 1 . . . . 48 GLU H . 6921 1 601 . 1 1 48 48 GLU HA H 1 4.232 0.012 . 1 . . . . 48 GLU HA . 6921 1 602 . 1 1 48 48 GLU HB2 H 1 2.516 0.012 . 2 . . . . 48 GLU HB2 . 6921 1 603 . 1 1 48 48 GLU HB3 H 1 2.372 0.008 . 2 . . . . 48 GLU HB3 . 6921 1 604 . 1 1 48 48 GLU HG2 H 1 2.634 0.007 . 2 . . . . 48 GLU HG2 . 6921 1 605 . 1 1 48 48 GLU HG3 H 1 2.641 0.008 . 2 . . . . 48 GLU HG3 . 6921 1 606 . 1 1 48 48 GLU C C 13 179.408 0.057 . 1 . . . . 48 GLU C . 6921 1 607 . 1 1 48 48 GLU CA C 13 61.858 0.161 . 1 . . . . 48 GLU CA . 6921 1 608 . 1 1 48 48 GLU CB C 13 29.328 0.094 . 1 . . . . 48 GLU CB . 6921 1 609 . 1 1 48 48 GLU CG C 13 36.959 0.130 . 1 . . . . 48 GLU CG . 6921 1 610 . 1 1 48 48 GLU N N 15 123.553 0.148 . 1 . . . . 48 GLU N . 6921 1 611 . 1 1 49 49 VAL H H 1 9.231 0.014 . 1 . . . . 49 VAL H . 6921 1 612 . 1 1 49 49 VAL HA H 1 4.097 0.021 . 1 . . . . 49 VAL HA . 6921 1 613 . 1 1 49 49 VAL HB H 1 2.266 0.018 . 1 . . . . 49 VAL HB . 6921 1 614 . 1 1 49 49 VAL HG11 H 1 1.566 0.017 . 2 . . . . 49 VAL HG1 . 6921 1 615 . 1 1 49 49 VAL HG12 H 1 1.566 0.017 . 2 . . . . 49 VAL HG1 . 6921 1 616 . 1 1 49 49 VAL HG13 H 1 1.566 0.017 . 2 . . . . 49 VAL HG1 . 6921 1 617 . 1 1 49 49 VAL HG21 H 1 1.492 0.023 . 2 . . . . 49 VAL HG2 . 6921 1 618 . 1 1 49 49 VAL HG22 H 1 1.492 0.023 . 2 . . . . 49 VAL HG2 . 6921 1 619 . 1 1 49 49 VAL HG23 H 1 1.492 0.023 . 2 . . . . 49 VAL HG2 . 6921 1 620 . 1 1 49 49 VAL C C 13 176.741 0.045 . 1 . . . . 49 VAL C . 6921 1 621 . 1 1 49 49 VAL CA C 13 64.431 0.144 . 1 . . . . 49 VAL CA . 6921 1 622 . 1 1 49 49 VAL CB C 13 31.475 0.288 . 1 . . . . 49 VAL CB . 6921 1 623 . 1 1 49 49 VAL CG1 C 13 22.328 0.152 . 1 . . . . 49 VAL CG1 . 6921 1 624 . 1 1 49 49 VAL CG2 C 13 21.660 0.060 . 1 . . . . 49 VAL CG2 . 6921 1 625 . 1 1 49 49 VAL N N 15 112.037 0.233 . 1 . . . . 49 VAL N . 6921 1 626 . 1 1 50 50 LEU H H 1 7.285 0.014 . 1 . . . . 50 LEU H . 6921 1 627 . 1 1 50 50 LEU HA H 1 3.153 0.010 . 1 . . . . 50 LEU HA . 6921 1 628 . 1 1 50 50 LEU HB2 H 1 2.656 0.009 . 2 . . . . 50 LEU HB2 . 6921 1 629 . 1 1 50 50 LEU HB3 H 1 0.787 0.013 . 2 . . . . 50 LEU HB3 . 6921 1 630 . 1 1 50 50 LEU HG H 1 2.471 0.005 . 1 . . . . 50 LEU HG . 6921 1 631 . 1 1 50 50 LEU HD11 H 1 3.376 0.006 . 2 . . . . 50 LEU HD1 . 6921 1 632 . 1 1 50 50 LEU HD12 H 1 3.376 0.006 . 2 . . . . 50 LEU HD1 . 6921 1 633 . 1 1 50 50 LEU HD13 H 1 3.376 0.006 . 2 . . . . 50 LEU HD1 . 6921 1 634 . 1 1 50 50 LEU HD21 H 1 -2.435 0.002 . 2 . . . . 50 LEU HD2 . 6921 1 635 . 1 1 50 50 LEU HD22 H 1 -2.435 0.002 . 2 . . . . 50 LEU HD2 . 6921 1 636 . 1 1 50 50 LEU HD23 H 1 -2.435 0.002 . 2 . . . . 50 LEU HD2 . 6921 1 637 . 1 1 50 50 LEU C C 13 177.764 0.002 . 1 . . . . 50 LEU C . 6921 1 638 . 1 1 50 50 LEU CA C 13 56.407 0.125 . 1 . . . . 50 LEU CA . 6921 1 639 . 1 1 50 50 LEU CB C 13 41.943 0.082 . 1 . . . . 50 LEU CB . 6921 1 640 . 1 1 50 50 LEU CG C 13 29.415 0.098 . 1 . . . . 50 LEU CG . 6921 1 641 . 1 1 50 50 LEU CD1 C 13 26.836 0.078 . 1 . . . . 50 LEU CD1 . 6921 1 642 . 1 1 50 50 LEU CD2 C 13 19.797 0.076 . 1 . . . . 50 LEU CD2 . 6921 1 643 . 1 1 50 50 LEU N N 15 115.898 0.180 . 1 . . . . 50 LEU N . 6921 1 644 . 1 1 51 51 ARG H H 1 8.407 0.010 . 1 . . . . 51 ARG H . 6921 1 645 . 1 1 51 51 ARG HA H 1 3.840 0.012 . 1 . . . . 51 ARG HA . 6921 1 646 . 1 1 51 51 ARG HB2 H 1 2.050 0.019 . 2 . . . . 51 ARG HB2 . 6921 1 647 . 1 1 51 51 ARG HB3 H 1 2.001 0.010 . 2 . . . . 51 ARG HB3 . 6921 1 648 . 1 1 51 51 ARG HG2 H 1 1.965 0.011 . 2 . . . . 51 ARG HG2 . 6921 1 649 . 1 1 51 51 ARG HG3 H 1 1.749 0.008 . 2 . . . . 51 ARG HG3 . 6921 1 650 . 1 1 51 51 ARG HD2 H 1 3.359 0.005 . 2 . . . . 51 ARG HD2 . 6921 1 651 . 1 1 51 51 ARG HD3 H 1 3.361 0.001 . 2 . . . . 51 ARG HD3 . 6921 1 652 . 1 1 51 51 ARG C C 13 179.699 0.053 . 1 . . . . 51 ARG C . 6921 1 653 . 1 1 51 51 ARG CA C 13 59.571 0.185 . 1 . . . . 51 ARG CA . 6921 1 654 . 1 1 51 51 ARG CB C 13 30.239 0.131 . 1 . . . . 51 ARG CB . 6921 1 655 . 1 1 51 51 ARG CG C 13 27.857 0.197 . 1 . . . . 51 ARG CG . 6921 1 656 . 1 1 51 51 ARG CD C 13 43.475 0.074 . 1 . . . . 51 ARG CD . 6921 1 657 . 1 1 51 51 ARG N N 15 118.017 0.193 . 1 . . . . 51 ARG N . 6921 1 658 . 1 1 52 52 GLU H H 1 8.140 0.013 . 1 . . . . 52 GLU H . 6921 1 659 . 1 1 52 52 GLU HA H 1 3.992 0.012 . 1 . . . . 52 GLU HA . 6921 1 660 . 1 1 52 52 GLU HB2 H 1 1.954 0.013 . 2 . . . . 52 GLU HB2 . 6921 1 661 . 1 1 52 52 GLU HB3 H 1 1.978 0.020 . 2 . . . . 52 GLU HB3 . 6921 1 662 . 1 1 52 52 GLU HG2 H 1 2.340 0.065 . 2 . . . . 52 GLU HG2 . 6921 1 663 . 1 1 52 52 GLU HG3 H 1 2.337 0.000 . 2 . . . . 52 GLU HG3 . 6921 1 664 . 1 1 52 52 GLU C C 13 177.114 0.008 . 1 . . . . 52 GLU C . 6921 1 665 . 1 1 52 52 GLU CA C 13 58.923 0.113 . 1 . . . . 52 GLU CA . 6921 1 666 . 1 1 52 52 GLU CB C 13 30.061 0.135 . 1 . . . . 52 GLU CB . 6921 1 667 . 1 1 52 52 GLU CG C 13 36.451 0.125 . 1 . . . . 52 GLU CG . 6921 1 668 . 1 1 52 52 GLU N N 15 116.156 0.227 . 1 . . . . 52 GLU N . 6921 1 669 . 1 1 53 53 GLN H H 1 6.636 0.011 . 1 . . . . 53 GLN H . 6921 1 670 . 1 1 53 53 GLN HA H 1 4.173 0.011 . 1 . . . . 53 GLN HA . 6921 1 671 . 1 1 53 53 GLN HB2 H 1 1.820 0.006 . 2 . . . . 53 GLN HB2 . 6921 1 672 . 1 1 53 53 GLN HB3 H 1 0.900 0.008 . 2 . . . . 53 GLN HB3 . 6921 1 673 . 1 1 53 53 GLN HG2 H 1 2.056 0.007 . 2 . . . . 53 GLN HG2 . 6921 1 674 . 1 1 53 53 GLN HG3 H 1 1.428 0.017 . 2 . . . . 53 GLN HG3 . 6921 1 675 . 1 1 53 53 GLN HE21 H 1 6.388 0.014 . 2 . . . . 53 GLN HE21 . 6921 1 676 . 1 1 53 53 GLN HE22 H 1 7.293 0.016 . 2 . . . . 53 GLN HE22 . 6921 1 677 . 1 1 53 53 GLN C C 13 174.405 0.010 . 1 . . . . 53 GLN C . 6921 1 678 . 1 1 53 53 GLN CA C 13 53.391 0.086 . 1 . . . . 53 GLN CA . 6921 1 679 . 1 1 53 53 GLN CB C 13 29.022 0.129 . 1 . . . . 53 GLN CB . 6921 1 680 . 1 1 53 53 GLN CG C 13 32.963 0.115 . 1 . . . . 53 GLN CG . 6921 1 681 . 1 1 53 53 GLN CD C 13 177.785 0.011 . 1 . . . . 53 GLN CD . 6921 1 682 . 1 1 53 53 GLN N N 15 112.569 0.230 . 1 . . . . 53 GLN N . 6921 1 683 . 1 1 53 53 GLN NE2 N 15 110.823 0.259 . 1 . . . . 53 GLN NE2 . 6921 1 684 . 1 1 54 54 ALA H H 1 6.895 0.010 . 1 . . . . 54 ALA H . 6921 1 685 . 1 1 54 54 ALA HA H 1 3.769 0.007 . 1 . . . . 54 ALA HA . 6921 1 686 . 1 1 54 54 ALA HB1 H 1 1.410 0.011 . 1 . . . . 54 ALA HB . 6921 1 687 . 1 1 54 54 ALA HB2 H 1 1.410 0.011 . 1 . . . . 54 ALA HB . 6921 1 688 . 1 1 54 54 ALA HB3 H 1 1.410 0.011 . 1 . . . . 54 ALA HB . 6921 1 689 . 1 1 54 54 ALA C C 13 177.610 0.004 . 1 . . . . 54 ALA C . 6921 1 690 . 1 1 54 54 ALA CA C 13 53.540 0.125 . 1 . . . . 54 ALA CA . 6921 1 691 . 1 1 54 54 ALA CB C 13 20.368 0.170 . 1 . . . . 54 ALA CB . 6921 1 692 . 1 1 54 54 ALA N N 15 120.684 0.155 . 1 . . . . 54 ALA N . 6921 1 693 . 1 1 55 55 GLY H H 1 9.347 0.016 . 1 . . . . 55 GLY H . 6921 1 694 . 1 1 55 55 GLY HA2 H 1 3.926 0.009 . 2 . . . . 55 GLY HA2 . 6921 1 695 . 1 1 55 55 GLY HA3 H 1 3.556 0.009 . 2 . . . . 55 GLY HA3 . 6921 1 696 . 1 1 55 55 GLY C C 13 172.771 0.013 . 1 . . . . 55 GLY C . 6921 1 697 . 1 1 55 55 GLY CA C 13 45.436 0.175 . 1 . . . . 55 GLY CA . 6921 1 698 . 1 1 55 55 GLY N N 15 110.464 0.234 . 1 . . . . 55 GLY N . 6921 1 699 . 1 1 56 56 GLY H H 1 7.390 0.020 . 1 . . . . 56 GLY H . 6921 1 700 . 1 1 56 56 GLY HA2 H 1 4.216 0.019 . 2 . . . . 56 GLY HA2 . 6921 1 701 . 1 1 56 56 GLY HA3 H 1 3.566 0.016 . 2 . . . . 56 GLY HA3 . 6921 1 702 . 1 1 56 56 GLY C C 13 171.380 0.013 . 1 . . . . 56 GLY C . 6921 1 703 . 1 1 56 56 GLY CA C 13 44.344 0.175 . 1 . . . . 56 GLY CA . 6921 1 704 . 1 1 56 56 GLY N N 15 104.187 0.311 . 1 . . . . 56 GLY N . 6921 1 705 . 1 1 57 57 ASP H H 1 8.291 0.025 . 1 . . . . 57 ASP H . 6921 1 706 . 1 1 57 57 ASP HA H 1 4.772 0.010 . 1 . . . . 57 ASP HA . 6921 1 707 . 1 1 57 57 ASP HB2 H 1 2.713 0.008 . 2 . . . . 57 ASP HB2 . 6921 1 708 . 1 1 57 57 ASP HB3 H 1 2.247 0.014 . 2 . . . . 57 ASP HB3 . 6921 1 709 . 1 1 57 57 ASP C C 13 175.706 0.012 . 1 . . . . 57 ASP C . 6921 1 710 . 1 1 57 57 ASP CA C 13 54.006 0.175 . 1 . . . . 57 ASP CA . 6921 1 711 . 1 1 57 57 ASP CB C 13 42.240 0.263 . 1 . . . . 57 ASP CB . 6921 1 712 . 1 1 57 57 ASP N N 15 116.951 0.163 . 1 . . . . 57 ASP N . 6921 1 713 . 1 1 58 58 ALA H H 1 8.332 0.016 . 1 . . . . 58 ALA H . 6921 1 714 . 1 1 58 58 ALA HA H 1 4.458 0.020 . 1 . . . . 58 ALA HA . 6921 1 715 . 1 1 58 58 ALA HB1 H 1 0.177 0.020 . 1 . . . . 58 ALA HB . 6921 1 716 . 1 1 58 58 ALA HB2 H 1 0.177 0.020 . 1 . . . . 58 ALA HB . 6921 1 717 . 1 1 58 58 ALA HB3 H 1 0.177 0.020 . 1 . . . . 58 ALA HB . 6921 1 718 . 1 1 58 58 ALA C C 13 175.817 0.004 . 1 . . . . 58 ALA C . 6921 1 719 . 1 1 58 58 ALA CA C 13 50.024 0.108 . 1 . . . . 58 ALA CA . 6921 1 720 . 1 1 58 58 ALA CB C 13 20.350 0.297 . 1 . . . . 58 ALA CB . 6921 1 721 . 1 1 58 58 ALA N N 15 128.575 0.156 . 1 . . . . 58 ALA N . 6921 1 722 . 1 1 59 59 THR H H 1 7.860 0.010 . 1 . . . . 59 THR H . 6921 1 723 . 1 1 59 59 THR HA H 1 3.866 0.009 . 1 . . . . 59 THR HA . 6921 1 724 . 1 1 59 59 THR HB H 1 2.926 0.012 . 1 . . . . 59 THR HB . 6921 1 725 . 1 1 59 59 THR HG21 H 1 0.442 0.013 . 1 . . . . 59 THR HG2 . 6921 1 726 . 1 1 59 59 THR HG22 H 1 0.442 0.013 . 1 . . . . 59 THR HG2 . 6921 1 727 . 1 1 59 59 THR HG23 H 1 0.442 0.013 . 1 . . . . 59 THR HG2 . 6921 1 728 . 1 1 59 59 THR C C 13 175.792 0.024 . 1 . . . . 59 THR C . 6921 1 729 . 1 1 59 59 THR CA C 13 69.384 0.387 . 1 . . . . 59 THR CA . 6921 1 730 . 1 1 59 59 THR CB C 13 69.062 0.357 . 1 . . . . 59 THR CB . 6921 1 731 . 1 1 59 59 THR CG2 C 13 19.989 0.198 . 1 . . . . 59 THR CG2 . 6921 1 732 . 1 1 59 59 THR N N 15 116.994 0.175 . 1 . . . . 59 THR N . 6921 1 733 . 1 1 60 60 GLU H H 1 8.546 0.016 . 1 . . . . 60 GLU H . 6921 1 734 . 1 1 60 60 GLU HA H 1 3.900 0.012 . 1 . . . . 60 GLU HA . 6921 1 735 . 1 1 60 60 GLU HB2 H 1 1.845 0.011 . 2 . . . . 60 GLU HB2 . 6921 1 736 . 1 1 60 60 GLU HB3 H 1 1.919 0.000 . 2 . . . . 60 GLU HB3 . 6921 1 737 . 1 1 60 60 GLU HG2 H 1 2.294 0.000 . 2 . . . . 60 GLU HG2 . 6921 1 738 . 1 1 60 60 GLU HG3 H 1 2.228 0.000 . 2 . . . . 60 GLU HG3 . 6921 1 739 . 1 1 60 60 GLU C C 13 178.358 0.022 . 1 . . . . 60 GLU C . 6921 1 740 . 1 1 60 60 GLU CA C 13 60.270 0.087 . 1 . . . . 60 GLU CA . 6921 1 741 . 1 1 60 60 GLU CB C 13 29.118 0.048 . 1 . . . . 60 GLU CB . 6921 1 742 . 1 1 60 60 GLU CG C 13 36.55 0.000 . 1 . . . . 60 GLU CG . 6921 1 743 . 1 1 60 60 GLU N N 15 118.942 0.173 . 1 . . . . 60 GLU N . 6921 1 744 . 1 1 61 61 ASN H H 1 7.672 0.015 . 1 . . . . 61 ASN H . 6921 1 745 . 1 1 61 61 ASN HA H 1 4.318 0.013 . 1 . . . . 61 ASN HA . 6921 1 746 . 1 1 61 61 ASN HB2 H 1 2.213 0.016 . 2 . . . . 61 ASN HB2 . 6921 1 747 . 1 1 61 61 ASN HB3 H 1 1.789 0.014 . 2 . . . . 61 ASN HB3 . 6921 1 748 . 1 1 61 61 ASN HD21 H 1 6.710 0.013 . 2 . . . . 61 ASN HD21 . 6921 1 749 . 1 1 61 61 ASN HD22 H 1 7.432 0.016 . 2 . . . . 61 ASN HD22 . 6921 1 750 . 1 1 61 61 ASN C C 13 176.979 0.000 . 1 . . . . 61 ASN C . 6921 1 751 . 1 1 61 61 ASN CA C 13 56.066 0.283 . 1 . . . . 61 ASN CA . 6921 1 752 . 1 1 61 61 ASN CB C 13 38.235 0.101 . 1 . . . . 61 ASN CB . 6921 1 753 . 1 1 61 61 ASN CG C 13 175.242 0.069 . 1 . . . . 61 ASN CG . 6921 1 754 . 1 1 61 61 ASN N N 15 115.888 0.162 . 1 . . . . 61 ASN N . 6921 1 755 . 1 1 61 61 ASN ND2 N 15 111.172 0.247 . 1 . . . . 61 ASN ND2 . 6921 1 756 . 1 1 62 62 PHE H H 1 7.991 0.020 . 1 . . . . 62 PHE H . 6921 1 757 . 1 1 62 62 PHE HA H 1 3.398 0.009 . 1 . . . . 62 PHE HA . 6921 1 758 . 1 1 62 62 PHE HB2 H 1 2.899 0.021 . 2 . . . . 62 PHE HB2 . 6921 1 759 . 1 1 62 62 PHE HB3 H 1 0.989 0.012 . 2 . . . . 62 PHE HB3 . 6921 1 760 . 1 1 62 62 PHE HD1 H 1 7.313 0.051 . 3 . . . . 62 PHE HD1 . 6921 1 761 . 1 1 62 62 PHE HD2 H 1 7.266 0.002 . 3 . . . . 62 PHE HD2 . 6921 1 762 . 1 1 62 62 PHE HE1 H 1 7.366 0.001 . 1 . . . . 62 PHE HE1 . 6921 1 763 . 1 1 62 62 PHE HE2 H 1 7.366 0.000 . 1 . . . . 62 PHE HE2 . 6921 1 764 . 1 1 62 62 PHE HZ H 1 7.317 0.001 . 1 . . . . 62 PHE HZ . 6921 1 765 . 1 1 62 62 PHE C C 13 179.768 0.010 . 1 . . . . 62 PHE C . 6921 1 766 . 1 1 62 62 PHE CA C 13 62.513 0.108 . 1 . . . . 62 PHE CA . 6921 1 767 . 1 1 62 62 PHE CB C 13 40.587 0.121 . 1 . . . . 62 PHE CB . 6921 1 768 . 1 1 62 62 PHE CD1 C 13 131.775 0.000 . 1 . . . . 62 PHE CD1 . 6921 1 769 . 1 1 62 62 PHE CD2 C 13 131.750 0.037 . 1 . . . . 62 PHE CD2 . 6921 1 770 . 1 1 62 62 PHE CE1 C 13 131.550 0.007 . 1 . . . . 62 PHE CE1 . 6921 1 771 . 1 1 62 62 PHE CE2 C 13 131.615 0.000 . 1 . . . . 62 PHE CE2 . 6921 1 772 . 1 1 62 62 PHE CZ C 13 129.791 0.006 . 1 . . . . 62 PHE CZ . 6921 1 773 . 1 1 62 62 PHE N N 15 117.606 0.184 . 1 . . . . 62 PHE N . 6921 1 774 . 1 1 63 63 GLU H H 1 8.783 0.014 . 1 . . . . 63 GLU H . 6921 1 775 . 1 1 63 63 GLU HA H 1 5.416 0.009 . 1 . . . . 63 GLU HA . 6921 1 776 . 1 1 63 63 GLU HB2 H 1 2.765 0.007 . 2 . . . . 63 GLU HB2 . 6921 1 777 . 1 1 63 63 GLU HB3 H 1 2.416 0.015 . 2 . . . . 63 GLU HB3 . 6921 1 778 . 1 1 63 63 GLU HG2 H 1 3.030 0.012 . 2 . . . . 63 GLU HG2 . 6921 1 779 . 1 1 63 63 GLU HG3 H 1 3.134 0.005 . 2 . . . . 63 GLU HG3 . 6921 1 780 . 1 1 63 63 GLU C C 13 180.261 0.035 . 1 . . . . 63 GLU C . 6921 1 781 . 1 1 63 63 GLU CA C 13 59.249 0.186 . 1 . . . . 63 GLU CA . 6921 1 782 . 1 1 63 63 GLU CB C 13 29.749 0.094 . 1 . . . . 63 GLU CB . 6921 1 783 . 1 1 63 63 GLU CG C 13 35.863 0.061 . 1 . . . . 63 GLU CG . 6921 1 784 . 1 1 63 63 GLU N N 15 119.197 0.176 . 1 . . . . 63 GLU N . 6921 1 785 . 1 1 64 64 ASP H H 1 8.943 0.019 . 1 . . . . 64 ASP H . 6921 1 786 . 1 1 64 64 ASP HA H 1 4.854 0.011 . 1 . . . . 64 ASP HA . 6921 1 787 . 1 1 64 64 ASP HB2 H 1 3.053 0.015 . 2 . . . . 64 ASP HB2 . 6921 1 788 . 1 1 64 64 ASP HB3 H 1 2.876 0.008 . 2 . . . . 64 ASP HB3 . 6921 1 789 . 1 1 64 64 ASP C C 13 178.586 0.005 . 1 . . . . 64 ASP C . 6921 1 790 . 1 1 64 64 ASP CA C 13 57.724 0.339 . 1 . . . . 64 ASP CA . 6921 1 791 . 1 1 64 64 ASP CB C 13 41.727 0.179 . 1 . . . . 64 ASP CB . 6921 1 792 . 1 1 64 64 ASP CG C 13 179.186 0.000 . 1 . . . . 64 ASP CG . 6921 1 793 . 1 1 64 64 ASP N N 15 121.353 0.160 . 1 . . . . 64 ASP N . 6921 1 794 . 1 1 65 65 VAL H H 1 8.115 0.011 . 1 . . . . 65 VAL H . 6921 1 795 . 1 1 65 65 VAL HA H 1 4.432 0.014 . 1 . . . . 65 VAL HA . 6921 1 796 . 1 1 65 65 VAL HB H 1 4.317 0.003 . 1 . . . . 65 VAL HB . 6921 1 797 . 1 1 65 65 VAL HG11 H 1 2.484 0.003 . 2 . . . . 65 VAL HG1 . 6921 1 798 . 1 1 65 65 VAL HG12 H 1 2.484 0.003 . 2 . . . . 65 VAL HG1 . 6921 1 799 . 1 1 65 65 VAL HG13 H 1 2.484 0.003 . 2 . . . . 65 VAL HG1 . 6921 1 800 . 1 1 65 65 VAL HG21 H 1 1.751 0.002 . 2 . . . . 65 VAL HG2 . 6921 1 801 . 1 1 65 65 VAL HG22 H 1 1.751 0.002 . 2 . . . . 65 VAL HG2 . 6921 1 802 . 1 1 65 65 VAL HG23 H 1 1.751 0.002 . 2 . . . . 65 VAL HG2 . 6921 1 803 . 1 1 65 65 VAL C C 13 177.777 0.036 . 1 . . . . 65 VAL C . 6921 1 804 . 1 1 65 65 VAL CA C 13 65.630 0.250 . 1 . . . . 65 VAL CA . 6921 1 805 . 1 1 65 65 VAL CB C 13 33.995 0.124 . 1 . . . . 65 VAL CB . 6921 1 806 . 1 1 65 65 VAL CG1 C 13 23.029 0.208 . 1 . . . . 65 VAL CG1 . 6921 1 807 . 1 1 65 65 VAL CG2 C 13 23.242 0.177 . 1 . . . . 65 VAL CG2 . 6921 1 808 . 1 1 65 65 VAL N N 15 115.026 0.165 . 1 . . . . 65 VAL N . 6921 1 809 . 1 1 66 66 GLY H H 1 8.938 0.012 . 1 . . . . 66 GLY H . 6921 1 810 . 1 1 66 66 GLY HA2 H 1 5.070 0.015 . 2 . . . . 66 GLY HA2 . 6921 1 811 . 1 1 66 66 GLY HA3 H 1 4.851 0.006 . 2 . . . . 66 GLY HA3 . 6921 1 812 . 1 1 66 66 GLY C C 13 176.704 0.034 . 1 . . . . 66 GLY C . 6921 1 813 . 1 1 66 66 GLY CA C 13 48.024 0.207 . 1 . . . . 66 GLY CA . 6921 1 814 . 1 1 66 66 GLY N N 15 108.623 0.253 . 1 . . . . 66 GLY N . 6921 1 815 . 1 1 67 67 HIS H H 1 10.967 0.035 . 1 . . . . 67 HIS H . 6921 1 816 . 1 1 67 67 HIS HA H 1 4.038 0.005 . 1 . . . . 67 HIS HA . 6921 1 817 . 1 1 67 67 HIS HB2 H 1 1.510 0.002 . 2 . . . . 67 HIS HB2 . 6921 1 818 . 1 1 67 67 HIS HB3 H 1 1.508 0.000 . 2 . . . . 67 HIS HB3 . 6921 1 819 . 1 1 67 67 HIS C C 13 178.285 0.003 . 1 . . . . 67 HIS C . 6921 1 820 . 1 1 67 67 HIS CA C 13 52.375 0.200 . 1 . . . . 67 HIS CA . 6921 1 821 . 1 1 67 67 HIS CB C 13 19.607 0.077 . 1 . . . . 67 HIS CB . 6921 1 822 . 1 1 67 67 HIS N N 15 119.059 0.187 . 1 . . . . 67 HIS N . 6921 1 823 . 1 1 68 68 SER H H 1 11.681 0.009 . 1 . . . . 68 SER H . 6921 1 824 . 1 1 68 68 SER HA H 1 4.950 0.012 . 1 . . . . 68 SER HA . 6921 1 825 . 1 1 68 68 SER HB2 H 1 4.527 0.007 . 2 . . . . 68 SER HB2 . 6921 1 826 . 1 1 68 68 SER HB3 H 1 4.265 0.020 . 2 . . . . 68 SER HB3 . 6921 1 827 . 1 1 68 68 SER C C 13 176.456 0.006 . 1 . . . . 68 SER C . 6921 1 828 . 1 1 68 68 SER CA C 13 59.489 0.148 . 1 . . . . 68 SER CA . 6921 1 829 . 1 1 68 68 SER CB C 13 65.520 0.144 . 1 . . . . 68 SER CB . 6921 1 830 . 1 1 68 68 SER N N 15 125.435 0.172 . 1 . . . . 68 SER N . 6921 1 831 . 1 1 69 69 THR H H 1 9.273 0.009 . 1 . . . . 69 THR H . 6921 1 832 . 1 1 69 69 THR HA H 1 4.484 0.016 . 1 . . . . 69 THR HA . 6921 1 833 . 1 1 69 69 THR HB H 1 4.473 0.005 . 1 . . . . 69 THR HB . 6921 1 834 . 1 1 69 69 THR HG21 H 1 1.578 0.014 . 1 . . . . 69 THR HG2 . 6921 1 835 . 1 1 69 69 THR HG22 H 1 1.578 0.014 . 1 . . . . 69 THR HG2 . 6921 1 836 . 1 1 69 69 THR HG23 H 1 1.578 0.014 . 1 . . . . 69 THR HG2 . 6921 1 837 . 1 1 69 69 THR C C 13 177.274 0.051 . 1 . . . . 69 THR C . 6921 1 838 . 1 1 69 69 THR CA C 13 67.253 0.236 . 1 . . . . 69 THR CA . 6921 1 839 . 1 1 69 69 THR CB C 13 68.758 0.185 . 1 . . . . 69 THR CB . 6921 1 840 . 1 1 69 69 THR CG2 C 13 22.326 0.358 . 1 . . . . 69 THR CG2 . 6921 1 841 . 1 1 69 69 THR N N 15 116.097 0.162 . 1 . . . . 69 THR N . 6921 1 842 . 1 1 70 70 ASP H H 1 8.263 0.012 . 1 . . . . 70 ASP H . 6921 1 843 . 1 1 70 70 ASP HA H 1 4.496 0.014 . 1 . . . . 70 ASP HA . 6921 1 844 . 1 1 70 70 ASP HB2 H 1 2.688 0.024 . 2 . . . . 70 ASP HB2 . 6921 1 845 . 1 1 70 70 ASP HB3 H 1 2.648 0.013 . 2 . . . . 70 ASP HB3 . 6921 1 846 . 1 1 70 70 ASP C C 13 179.045 0.001 . 1 . . . . 70 ASP C . 6921 1 847 . 1 1 70 70 ASP CA C 13 58.078 0.171 . 1 . . . . 70 ASP CA . 6921 1 848 . 1 1 70 70 ASP CB C 13 40.416 0.041 . 1 . . . . 70 ASP CB . 6921 1 849 . 1 1 70 70 ASP CG C 13 179.415 0.000 . 1 . . . . 70 ASP CG . 6921 1 850 . 1 1 70 70 ASP N N 15 121.319 0.176 . 1 . . . . 70 ASP N . 6921 1 851 . 1 1 71 71 ALA H H 1 8.841 0.013 . 1 . . . . 71 ALA H . 6921 1 852 . 1 1 71 71 ALA HA H 1 4.225 0.018 . 1 . . . . 71 ALA HA . 6921 1 853 . 1 1 71 71 ALA HB1 H 1 2.505 0.015 . 1 . . . . 71 ALA HB . 6921 1 854 . 1 1 71 71 ALA HB2 H 1 2.505 0.015 . 1 . . . . 71 ALA HB . 6921 1 855 . 1 1 71 71 ALA HB3 H 1 2.505 0.015 . 1 . . . . 71 ALA HB . 6921 1 856 . 1 1 71 71 ALA C C 13 180.711 0.003 . 1 . . . . 71 ALA C . 6921 1 857 . 1 1 71 71 ALA CA C 13 56.317 0.107 . 1 . . . . 71 ALA CA . 6921 1 858 . 1 1 71 71 ALA CB C 13 20.694 0.226 . 1 . . . . 71 ALA CB . 6921 1 859 . 1 1 71 71 ALA N N 15 123.894 0.158 . 1 . . . . 71 ALA N . 6921 1 860 . 1 1 72 72 ARG H H 1 9.169 0.011 . 1 . . . . 72 ARG H . 6921 1 861 . 1 1 72 72 ARG HA H 1 4.571 0.012 . 1 . . . . 72 ARG HA . 6921 1 862 . 1 1 72 72 ARG HB2 H 1 2.593 0.021 . 2 . . . . 72 ARG HB2 . 6921 1 863 . 1 1 72 72 ARG HB3 H 1 2.599 0.021 . 2 . . . . 72 ARG HB3 . 6921 1 864 . 1 1 72 72 ARG HG2 H 1 3.049 0.008 . 2 . . . . 72 ARG HG2 . 6921 1 865 . 1 1 72 72 ARG HG3 H 1 2.784 0.012 . 2 . . . . 72 ARG HG3 . 6921 1 866 . 1 1 72 72 ARG HD2 H 1 4.097 0.005 . 2 . . . . 72 ARG HD2 . 6921 1 867 . 1 1 72 72 ARG HD3 H 1 3.800 0.008 . 2 . . . . 72 ARG HD3 . 6921 1 868 . 1 1 72 72 ARG C C 13 181.047 0.004 . 1 . . . . 72 ARG C . 6921 1 869 . 1 1 72 72 ARG CA C 13 60.885 0.272 . 1 . . . . 72 ARG CA . 6921 1 870 . 1 1 72 72 ARG CB C 13 30.260 0.280 . 1 . . . . 72 ARG CB . 6921 1 871 . 1 1 72 72 ARG CG C 13 30.792 0.263 . 1 . . . . 72 ARG CG . 6921 1 872 . 1 1 72 72 ARG CD C 13 44.200 0.085 . 1 . . . . 72 ARG CD . 6921 1 873 . 1 1 72 72 ARG N N 15 118.382 0.177 . 1 . . . . 72 ARG N . 6921 1 874 . 1 1 73 73 GLU H H 1 9.053 0.008 . 1 . . . . 73 GLU H . 6921 1 875 . 1 1 73 73 GLU HA H 1 4.287 0.014 . 1 . . . . 73 GLU HA . 6921 1 876 . 1 1 73 73 GLU HB2 H 1 2.424 0.049 . 2 . . . . 73 GLU HB2 . 6921 1 877 . 1 1 73 73 GLU HB3 H 1 2.252 0.014 . 2 . . . . 73 GLU HB3 . 6921 1 878 . 1 1 73 73 GLU HG2 H 1 2.522 0.013 . 2 . . . . 73 GLU HG2 . 6921 1 879 . 1 1 73 73 GLU HG3 H 1 2.485 0.019 . 2 . . . . 73 GLU HG3 . 6921 1 880 . 1 1 73 73 GLU C C 13 180.488 1.516 . 1 . . . . 73 GLU C . 6921 1 881 . 1 1 73 73 GLU CA C 13 59.823 0.249 . 1 . . . . 73 GLU CA . 6921 1 882 . 1 1 73 73 GLU CB C 13 29.409 0.029 . 1 . . . . 73 GLU CB . 6921 1 883 . 1 1 73 73 GLU CG C 13 35.969 0.182 . 1 . . . . 73 GLU CG . 6921 1 884 . 1 1 73 73 GLU N N 15 122.672 0.162 . 1 . . . . 73 GLU N . 6921 1 885 . 1 1 74 74 MET H H 1 8.495 0.017 . 1 . . . . 74 MET H . 6921 1 886 . 1 1 74 74 MET HA H 1 4.161 0.010 . 1 . . . . 74 MET HA . 6921 1 887 . 1 1 74 74 MET HB2 H 1 2.468 0.050 . 2 . . . . 74 MET HB2 . 6921 1 888 . 1 1 74 74 MET HB3 H 1 2.228 0.012 . 2 . . . . 74 MET HB3 . 6921 1 889 . 1 1 74 74 MET HG2 H 1 2.627 0.016 . 2 . . . . 74 MET HG2 . 6921 1 890 . 1 1 74 74 MET HG3 H 1 2.629 0.017 . 2 . . . . 74 MET HG3 . 6921 1 891 . 1 1 74 74 MET C C 13 179.066 0.002 . 1 . . . . 74 MET C . 6921 1 892 . 1 1 74 74 MET CA C 13 58.793 0.246 . 1 . . . . 74 MET CA . 6921 1 893 . 1 1 74 74 MET CB C 13 33.130 0.113 . 1 . . . . 74 MET CB . 6921 1 894 . 1 1 74 74 MET CG C 13 31.267 0.105 . 1 . . . . 74 MET CG . 6921 1 895 . 1 1 74 74 MET N N 15 119.757 0.141 . 1 . . . . 74 MET N . 6921 1 896 . 1 1 75 75 SER H H 1 8.237 0.010 . 1 . . . . 75 SER H . 6921 1 897 . 1 1 75 75 SER HA H 1 3.890 0.001 . 1 . . . . 75 SER HA . 6921 1 898 . 1 1 75 75 SER HB2 H 1 3.843 0.009 . 2 . . . . 75 SER HB2 . 6921 1 899 . 1 1 75 75 SER HB3 H 1 3.539 0.014 . 2 . . . . 75 SER HB3 . 6921 1 900 . 1 1 75 75 SER C C 13 174.677 0.014 . 1 . . . . 75 SER C . 6921 1 901 . 1 1 75 75 SER CA C 13 62.237 0.151 . 1 . . . . 75 SER CA . 6921 1 902 . 1 1 75 75 SER CB C 13 64.399 0.124 . 1 . . . . 75 SER CB . 6921 1 903 . 1 1 75 75 SER N N 15 113.727 0.187 . 1 . . . . 75 SER N . 6921 1 904 . 1 1 76 76 LYS H H 1 7.205 0.013 . 1 . . . . 76 LYS H . 6921 1 905 . 1 1 76 76 LYS HA H 1 4.032 0.014 . 1 . . . . 76 LYS HA . 6921 1 906 . 1 1 76 76 LYS HB2 H 1 1.941 0.000 . 2 . . . . 76 LYS HB2 . 6921 1 907 . 1 1 76 76 LYS HB3 H 1 1.925 0.010 . 2 . . . . 76 LYS HB3 . 6921 1 908 . 1 1 76 76 LYS HG2 H 1 1.448 0.005 . 2 . . . . 76 LYS HG2 . 6921 1 909 . 1 1 76 76 LYS HD2 H 1 1.768 0.025 . 2 . . . . 76 LYS HD2 . 6921 1 910 . 1 1 76 76 LYS HD3 H 1 1.821 0.013 . 2 . . . . 76 LYS HD3 . 6921 1 911 . 1 1 76 76 LYS HE2 H 1 3.038 0.018 . 2 . . . . 76 LYS HE2 . 6921 1 912 . 1 1 76 76 LYS HE3 H 1 3.019 0.000 . 2 . . . . 76 LYS HE3 . 6921 1 913 . 1 1 76 76 LYS C C 13 178.542 0.010 . 1 . . . . 76 LYS C . 6921 1 914 . 1 1 76 76 LYS CA C 13 59.169 0.199 . 1 . . . . 76 LYS CA . 6921 1 915 . 1 1 76 76 LYS CB C 13 32.695 0.076 . 1 . . . . 76 LYS CB . 6921 1 916 . 1 1 76 76 LYS CD C 13 29.687 0.008 . 1 . . . . 76 LYS CD . 6921 1 917 . 1 1 76 76 LYS CE C 13 41.932 0.000 . 1 . . . . 76 LYS CE . 6921 1 918 . 1 1 76 76 LYS N N 15 119.982 0.166 . 1 . . . . 76 LYS N . 6921 1 919 . 1 1 77 77 THR H H 1 7.445 0.013 . 1 . . . . 77 THR H . 6921 1 920 . 1 1 77 77 THR HA H 1 3.881 0.010 . 1 . . . . 77 THR HA . 6921 1 921 . 1 1 77 77 THR HB H 1 3.564 0.012 . 1 . . . . 77 THR HB . 6921 1 922 . 1 1 77 77 THR HG21 H 1 0.898 0.011 . 1 . . . . 77 THR HG2 . 6921 1 923 . 1 1 77 77 THR HG22 H 1 0.898 0.011 . 1 . . . . 77 THR HG2 . 6921 1 924 . 1 1 77 77 THR HG23 H 1 0.898 0.011 . 1 . . . . 77 THR HG2 . 6921 1 925 . 1 1 77 77 THR C C 13 174.785 0.007 . 1 . . . . 77 THR C . 6921 1 926 . 1 1 77 77 THR CA C 13 64.410 0.149 . 1 . . . . 77 THR CA . 6921 1 927 . 1 1 77 77 THR CB C 13 69.158 0.323 . 1 . . . . 77 THR CB . 6921 1 928 . 1 1 77 77 THR CG2 C 13 21.115 0.123 . 1 . . . . 77 THR CG2 . 6921 1 929 . 1 1 77 77 THR N N 15 110.742 0.238 . 1 . . . . 77 THR N . 6921 1 930 . 1 1 78 78 PHE H H 1 7.309 0.011 . 1 . . . . 78 PHE H . 6921 1 931 . 1 1 78 78 PHE HA H 1 4.772 0.011 . 1 . . . . 78 PHE HA . 6921 1 932 . 1 1 78 78 PHE HB2 H 1 3.619 0.008 . 2 . . . . 78 PHE HB2 . 6921 1 933 . 1 1 78 78 PHE HB3 H 1 2.559 0.008 . 2 . . . . 78 PHE HB3 . 6921 1 934 . 1 1 78 78 PHE HD1 H 1 7.065 0.005 . 3 . . . . 78 PHE HD1 . 6921 1 935 . 1 1 78 78 PHE HD2 H 1 7.064 0.003 . 3 . . . . 78 PHE HD2 . 6921 1 936 . 1 1 78 78 PHE HE1 H 1 6.848 0.005 . 3 . . . . 78 PHE HE1 . 6921 1 937 . 1 1 78 78 PHE HE2 H 1 6.846 0.005 . 3 . . . . 78 PHE HE2 . 6921 1 938 . 1 1 78 78 PHE HZ H 1 7.186 0.006 . 1 . . . . 78 PHE HZ . 6921 1 939 . 1 1 78 78 PHE C C 13 174.794 0.000 . 1 . . . . 78 PHE C . 6921 1 940 . 1 1 78 78 PHE CA C 13 57.117 0.145 . 1 . . . . 78 PHE CA . 6921 1 941 . 1 1 78 78 PHE CB C 13 40.358 0.083 . 1 . . . . 78 PHE CB . 6921 1 942 . 1 1 78 78 PHE CD1 C 13 131.289 0.047 . 1 . . . . 78 PHE CD1 . 6921 1 943 . 1 1 78 78 PHE CD2 C 13 131.252 0.080 . 1 . . . . 78 PHE CD2 . 6921 1 944 . 1 1 78 78 PHE CE1 C 13 130.843 0.034 . 1 . . . . 78 PHE CE1 . 6921 1 945 . 1 1 78 78 PHE CE2 C 13 130.753 0.016 . 1 . . . . 78 PHE CE2 . 6921 1 946 . 1 1 78 78 PHE CZ C 13 130.462 0.033 . 1 . . . . 78 PHE CZ . 6921 1 947 . 1 1 78 78 PHE N N 15 117.094 0.185 . 1 . . . . 78 PHE N . 6921 1 948 . 1 1 79 79 ILE H H 1 6.844 0.021 . 1 . . . . 79 ILE H . 6921 1 949 . 1 1 79 79 ILE HA H 1 3.458 0.008 . 1 . . . . 79 ILE HA . 6921 1 950 . 1 1 79 79 ILE HB H 1 1.449 0.008 . 1 . . . . 79 ILE HB . 6921 1 951 . 1 1 79 79 ILE HG12 H 1 1.310 0.010 . 2 . . . . 79 ILE HG12 . 6921 1 952 . 1 1 79 79 ILE HG13 H 1 -0.227 0.019 . 2 . . . . 79 ILE HG13 . 6921 1 953 . 1 1 79 79 ILE HG21 H 1 0.738 0.008 . 1 . . . . 79 ILE HG2 . 6921 1 954 . 1 1 79 79 ILE HG22 H 1 0.738 0.008 . 1 . . . . 79 ILE HG2 . 6921 1 955 . 1 1 79 79 ILE HG23 H 1 0.738 0.008 . 1 . . . . 79 ILE HG2 . 6921 1 956 . 1 1 79 79 ILE HD11 H 1 0.803 0.011 . 1 . . . . 79 ILE HD1 . 6921 1 957 . 1 1 79 79 ILE HD12 H 1 0.803 0.011 . 1 . . . . 79 ILE HD1 . 6921 1 958 . 1 1 79 79 ILE HD13 H 1 0.803 0.011 . 1 . . . . 79 ILE HD1 . 6921 1 959 . 1 1 79 79 ILE C C 13 177.746 0.004 . 1 . . . . 79 ILE C . 6921 1 960 . 1 1 79 79 ILE CA C 13 63.118 0.150 . 1 . . . . 79 ILE CA . 6921 1 961 . 1 1 79 79 ILE CB C 13 38.686 0.179 . 1 . . . . 79 ILE CB . 6921 1 962 . 1 1 79 79 ILE CG1 C 13 29.697 0.169 . 1 . . . . 79 ILE CG1 . 6921 1 963 . 1 1 79 79 ILE CG2 C 13 17.258 0.116 . 1 . . . . 79 ILE CG2 . 6921 1 964 . 1 1 79 79 ILE CD1 C 13 14.056 0.116 . 1 . . . . 79 ILE CD1 . 6921 1 965 . 1 1 79 79 ILE N N 15 119.980 0.194 . 1 . . . . 79 ILE N . 6921 1 966 . 1 1 80 80 ILE H H 1 8.565 0.015 . 1 . . . . 80 ILE H . 6921 1 967 . 1 1 80 80 ILE HA H 1 4.557 0.009 . 1 . . . . 80 ILE HA . 6921 1 968 . 1 1 80 80 ILE HB H 1 1.761 0.005 . 1 . . . . 80 ILE HB . 6921 1 969 . 1 1 80 80 ILE HG12 H 1 0.162 0.009 . 2 . . . . 80 ILE HG12 . 6921 1 970 . 1 1 80 80 ILE HG13 H 1 -0.088 0.010 . 2 . . . . 80 ILE HG13 . 6921 1 971 . 1 1 80 80 ILE HG21 H 1 0.683 0.007 . 1 . . . . 80 ILE HG2 . 6921 1 972 . 1 1 80 80 ILE HG22 H 1 0.683 0.007 . 1 . . . . 80 ILE HG2 . 6921 1 973 . 1 1 80 80 ILE HG23 H 1 0.683 0.007 . 1 . . . . 80 ILE HG2 . 6921 1 974 . 1 1 80 80 ILE HD11 H 1 -1.171 0.012 . 1 . . . . 80 ILE HD1 . 6921 1 975 . 1 1 80 80 ILE HD12 H 1 -1.171 0.012 . 1 . . . . 80 ILE HD1 . 6921 1 976 . 1 1 80 80 ILE HD13 H 1 -1.171 0.012 . 1 . . . . 80 ILE HD1 . 6921 1 977 . 1 1 80 80 ILE C C 13 175.791 0.005 . 1 . . . . 80 ILE C . 6921 1 978 . 1 1 80 80 ILE CA C 13 60.868 0.297 . 1 . . . . 80 ILE CA . 6921 1 979 . 1 1 80 80 ILE CB C 13 39.884 0.229 . 1 . . . . 80 ILE CB . 6921 1 980 . 1 1 80 80 ILE CG1 C 13 25.784 0.155 . 1 . . . . 80 ILE CG1 . 6921 1 981 . 1 1 80 80 ILE CG2 C 13 18.617 0.166 . 1 . . . . 80 ILE CG2 . 6921 1 982 . 1 1 80 80 ILE CD1 C 13 12.061 0.188 . 1 . . . . 80 ILE CD1 . 6921 1 983 . 1 1 80 80 ILE N N 15 119.003 0.160 . 1 . . . . 80 ILE N . 6921 1 984 . 1 1 81 81 GLY H H 1 7.315 0.014 . 1 . . . . 81 GLY H . 6921 1 985 . 1 1 81 81 GLY HA2 H 1 4.387 0.015 . 2 . . . . 81 GLY HA2 . 6921 1 986 . 1 1 81 81 GLY HA3 H 1 4.042 0.020 . 2 . . . . 81 GLY HA3 . 6921 1 987 . 1 1 81 81 GLY C C 13 171.309 0.013 . 1 . . . . 81 GLY C . 6921 1 988 . 1 1 81 81 GLY CA C 13 45.726 0.171 . 1 . . . . 81 GLY CA . 6921 1 989 . 1 1 81 81 GLY N N 15 110.060 0.217 . 1 . . . . 81 GLY N . 6921 1 990 . 1 1 82 82 GLU H H 1 9.009 0.017 . 1 . . . . 82 GLU H . 6921 1 991 . 1 1 82 82 GLU HA H 1 5.112 0.011 . 1 . . . . 82 GLU HA . 6921 1 992 . 1 1 82 82 GLU HB2 H 1 2.175 0.018 . 2 . . . . 82 GLU HB2 . 6921 1 993 . 1 1 82 82 GLU HB3 H 1 1.723 0.014 . 2 . . . . 82 GLU HB3 . 6921 1 994 . 1 1 82 82 GLU HG2 H 1 2.231 0.017 . 2 . . . . 82 GLU HG2 . 6921 1 995 . 1 1 82 82 GLU HG3 H 1 2.179 0.013 . 2 . . . . 82 GLU HG3 . 6921 1 996 . 1 1 82 82 GLU C C 13 175.065 0.009 . 1 . . . . 82 GLU C . 6921 1 997 . 1 1 82 82 GLU CA C 13 54.865 0.125 . 1 . . . . 82 GLU CA . 6921 1 998 . 1 1 82 82 GLU CB C 13 34.643 0.201 . 1 . . . . 82 GLU CB . 6921 1 999 . 1 1 82 82 GLU CG C 13 37.031 0.103 . 1 . . . . 82 GLU CG . 6921 1 1000 . 1 1 82 82 GLU N N 15 118.105 0.200 . 1 . . . . 82 GLU N . 6921 1 1001 . 1 1 83 83 LEU H H 1 8.744 0.020 . 1 . . . . 83 LEU H . 6921 1 1002 . 1 1 83 83 LEU HA H 1 4.584 0.018 . 1 . . . . 83 LEU HA . 6921 1 1003 . 1 1 83 83 LEU HB2 H 1 1.692 0.018 . 2 . . . . 83 LEU HB2 . 6921 1 1004 . 1 1 83 83 LEU HB3 H 1 1.008 0.014 . 2 . . . . 83 LEU HB3 . 6921 1 1005 . 1 1 83 83 LEU HG H 1 1.816 0.008 . 1 . . . . 83 LEU HG . 6921 1 1006 . 1 1 83 83 LEU HD11 H 1 0.899 0.013 . 2 . . . . 83 LEU HD1 . 6921 1 1007 . 1 1 83 83 LEU HD12 H 1 0.899 0.013 . 2 . . . . 83 LEU HD1 . 6921 1 1008 . 1 1 83 83 LEU HD13 H 1 0.899 0.013 . 2 . . . . 83 LEU HD1 . 6921 1 1009 . 1 1 83 83 LEU HD21 H 1 1.045 0.006 . 2 . . . . 83 LEU HD2 . 6921 1 1010 . 1 1 83 83 LEU HD22 H 1 1.045 0.006 . 2 . . . . 83 LEU HD2 . 6921 1 1011 . 1 1 83 83 LEU HD23 H 1 1.045 0.006 . 2 . . . . 83 LEU HD2 . 6921 1 1012 . 1 1 83 83 LEU C C 13 176.879 0.002 . 1 . . . . 83 LEU C . 6921 1 1013 . 1 1 83 83 LEU CA C 13 54.640 0.199 . 1 . . . . 83 LEU CA . 6921 1 1014 . 1 1 83 83 LEU CB C 13 43.496 0.068 . 1 . . . . 83 LEU CB . 6921 1 1015 . 1 1 83 83 LEU CG C 13 25.925 0.103 . 1 . . . . 83 LEU CG . 6921 1 1016 . 1 1 83 83 LEU CD1 C 13 27.849 0.162 . 1 . . . . 83 LEU CD1 . 6921 1 1017 . 1 1 83 83 LEU CD2 C 13 24.196 0.134 . 1 . . . . 83 LEU CD2 . 6921 1 1018 . 1 1 83 83 LEU N N 15 122.664 0.142 . 1 . . . . 83 LEU N . 6921 1 1019 . 1 1 84 84 HIS H H 1 9.098 0.019 . 1 . . . . 84 HIS H . 6921 1 1020 . 1 1 84 84 HIS HA H 1 3.755 0.006 . 1 . . . . 84 HIS HA . 6921 1 1021 . 1 1 84 84 HIS HB2 H 1 2.861 0.019 . 2 . . . . 84 HIS HB2 . 6921 1 1022 . 1 1 84 84 HIS HB3 H 1 2.593 0.016 . 2 . . . . 84 HIS HB3 . 6921 1 1023 . 1 1 84 84 HIS HD2 H 1 6.971 0.002 . 1 . . . . 84 HIS HD2 . 6921 1 1024 . 1 1 84 84 HIS C C 13 174.418 0.000 . 1 . . . . 84 HIS C . 6921 1 1025 . 1 1 84 84 HIS CA C 13 57.024 0.113 . 1 . . . . 84 HIS CA . 6921 1 1026 . 1 1 84 84 HIS CB C 13 32.070 0.063 . 1 . . . . 84 HIS CB . 6921 1 1027 . 1 1 84 84 HIS CD2 C 13 117.389 0.185 . 1 . . . . 84 HIS CD2 . 6921 1 1028 . 1 1 84 84 HIS N N 15 130.660 0.166 . 1 . . . . 84 HIS N . 6921 1 1029 . 1 1 85 85 PRO HA H 1 3.683 0.009 . 1 . . . . 85 PRO HA . 6921 1 1030 . 1 1 85 85 PRO HB2 H 1 2.162 0.005 . 2 . . . . 85 PRO HB2 . 6921 1 1031 . 1 1 85 85 PRO HB3 H 1 1.742 0.006 . 2 . . . . 85 PRO HB3 . 6921 1 1032 . 1 1 85 85 PRO HG2 H 1 1.546 0.007 . 2 . . . . 85 PRO HG2 . 6921 1 1033 . 1 1 85 85 PRO HG3 H 1 1.379 0.018 . 2 . . . . 85 PRO HG3 . 6921 1 1034 . 1 1 85 85 PRO HD2 H 1 2.256 0.006 . 2 . . . . 85 PRO HD2 . 6921 1 1035 . 1 1 85 85 PRO HD3 H 1 1.554 0.006 . 2 . . . . 85 PRO HD3 . 6921 1 1036 . 1 1 85 85 PRO C C 13 178.649 0.014 . 1 . . . . 85 PRO C . 6921 1 1037 . 1 1 85 85 PRO CA C 13 66.244 0.100 . 1 . . . . 85 PRO CA . 6921 1 1038 . 1 1 85 85 PRO CB C 13 32.463 0.192 . 1 . . . . 85 PRO CB . 6921 1 1039 . 1 1 85 85 PRO CG C 13 27.353 0.113 . 1 . . . . 85 PRO CG . 6921 1 1040 . 1 1 85 85 PRO CD C 13 50.012 0.029 . 1 . . . . 85 PRO CD . 6921 1 1041 . 1 1 86 86 ASP H H 1 10.942 0.019 . 1 . . . . 86 ASP H . 6921 1 1042 . 1 1 86 86 ASP HA H 1 4.447 0.018 . 1 . . . . 86 ASP HA . 6921 1 1043 . 1 1 86 86 ASP HB2 H 1 2.634 0.016 . 2 . . . . 86 ASP HB2 . 6921 1 1044 . 1 1 86 86 ASP C C 13 177.404 0.017 . 1 . . . . 86 ASP C . 6921 1 1045 . 1 1 86 86 ASP CA C 13 57.217 0.121 . 1 . . . . 86 ASP CA . 6921 1 1046 . 1 1 86 86 ASP CB C 13 40.062 0.128 . 1 . . . . 86 ASP CB . 6921 1 1047 . 1 1 86 86 ASP N N 15 120.258 0.178 . 1 . . . . 86 ASP N . 6921 1 1048 . 1 1 87 87 ASP H H 1 8.127 0.015 . 1 . . . . 87 ASP H . 6921 1 1049 . 1 1 87 87 ASP HA H 1 4.899 0.014 . 1 . . . . 87 ASP HA . 6921 1 1050 . 1 1 87 87 ASP HB2 H 1 2.846 0.011 . 2 . . . . 87 ASP HB2 . 6921 1 1051 . 1 1 87 87 ASP HB3 H 1 2.647 0.014 . 2 . . . . 87 ASP HB3 . 6921 1 1052 . 1 1 87 87 ASP C C 13 176.379 0.033 . 1 . . . . 87 ASP C . 6921 1 1053 . 1 1 87 87 ASP CA C 13 54.751 0.170 . 1 . . . . 87 ASP CA . 6921 1 1054 . 1 1 87 87 ASP CB C 13 43.258 0.118 . 1 . . . . 87 ASP CB . 6921 1 1055 . 1 1 87 87 ASP N N 15 116.529 0.161 . 1 . . . . 87 ASP N . 6921 1 1056 . 1 1 88 88 ARG H H 1 7.223 0.020 . 1 . . . . 88 ARG H . 6921 1 1057 . 1 1 88 88 ARG HA H 1 4.072 0.014 . 1 . . . . 88 ARG HA . 6921 1 1058 . 1 1 88 88 ARG HB2 H 1 1.591 0.000 . 2 . . . . 88 ARG HB2 . 6921 1 1059 . 1 1 88 88 ARG HB3 H 1 1.105 0.009 . 2 . . . . 88 ARG HB3 . 6921 1 1060 . 1 1 88 88 ARG HG2 H 1 1.844 0.940 . 2 . . . . 88 ARG HG2 . 6921 1 1061 . 1 1 88 88 ARG HD2 H 1 2.841 0.033 . 2 . . . . 88 ARG HD2 . 6921 1 1062 . 1 1 88 88 ARG HD3 H 1 2.649 0.094 . 2 . . . . 88 ARG HD3 . 6921 1 1063 . 1 1 88 88 ARG CA C 13 60.541 0.145 . 1 . . . . 88 ARG CA . 6921 1 1064 . 1 1 88 88 ARG CB C 13 28.516 0.273 . 1 . . . . 88 ARG CB . 6921 1 1065 . 1 1 88 88 ARG CG C 13 28.518 0.000 . 1 . . . . 88 ARG CG . 6921 1 1066 . 1 1 88 88 ARG CD C 13 42.168 0.090 . 1 . . . . 88 ARG CD . 6921 1 1067 . 1 1 88 88 ARG N N 15 120.212 0.106 . 1 . . . . 88 ARG N . 6921 1 1068 . 1 1 89 89 PRO HA H 1 4.438 0.016 . 1 . . . . 89 PRO HA . 6921 1 1069 . 1 1 89 89 PRO HB2 H 1 2.347 0.000 . 2 . . . . 89 PRO HB2 . 6921 1 1070 . 1 1 89 89 PRO HB3 H 1 1.982 0.000 . 2 . . . . 89 PRO HB3 . 6921 1 1071 . 1 1 89 89 PRO HG2 H 1 2.068 0.000 . 2 . . . . 89 PRO HG2 . 6921 1 1072 . 1 1 89 89 PRO HD2 H 1 3.622 0.020 . 2 . . . . 89 PRO HD2 . 6921 1 1073 . 1 1 89 89 PRO HD3 H 1 3.540 0.000 . 2 . . . . 89 PRO HD3 . 6921 1 1074 . 1 1 89 89 PRO C C 13 177.501 0.000 . 1 . . . . 89 PRO C . 6921 1 1075 . 1 1 89 89 PRO CA C 13 65.179 0.129 . 1 . . . . 89 PRO CA . 6921 1 1076 . 1 1 89 89 PRO CB C 13 31.738 0.090 . 1 . . . . 89 PRO CB . 6921 1 1077 . 1 1 89 89 PRO CG C 13 27.545 0.000 . 1 . . . . 89 PRO CG . 6921 1 1078 . 1 1 89 89 PRO CD C 13 49.857 0.000 . 1 . . . . 89 PRO CD . 6921 1 1079 . 1 1 90 90 LYS H H 1 7.570 0.014 . 1 . . . . 90 LYS H . 6921 1 1080 . 1 1 90 90 LYS HA H 1 3.761 0.001 . 1 . . . . 90 LYS HA . 6921 1 1081 . 1 1 90 90 LYS HB2 H 1 2.203 0.004 . 1 . . . . 90 LYS HB2 . 6921 1 1082 . 1 1 90 90 LYS HB3 H 1 1.898 0.006 . 2 . . . . 90 LYS HB3 . 6921 1 1083 . 1 1 90 90 LYS HG2 H 1 1.486 0.011 . 2 . . . . 90 LYS HG2 . 6921 1 1084 . 1 1 90 90 LYS HG3 H 1 1.475 0.012 . 2 . . . . 90 LYS HG3 . 6921 1 1085 . 1 1 90 90 LYS HD2 H 1 1.735 0.010 . 2 . . . . 90 LYS HD2 . 6921 1 1086 . 1 1 90 90 LYS HD3 H 1 1.734 0.001 . 2 . . . . 90 LYS HD3 . 6921 1 1087 . 1 1 90 90 LYS HE2 H 1 3.045 0.004 . 2 . . . . 90 LYS HE2 . 6921 1 1088 . 1 1 90 90 LYS HE3 H 1 3.043 0.000 . 2 . . . . 90 LYS HE3 . 6921 1 1089 . 1 1 90 90 LYS C C 13 177.132 0.009 . 1 . . . . 90 LYS C . 6921 1 1090 . 1 1 90 90 LYS CA C 13 57.498 0.179 . 1 . . . . 90 LYS CA . 6921 1 1091 . 1 1 90 90 LYS CB C 13 32.647 0.068 . 1 . . . . 90 LYS CB . 6921 1 1092 . 1 1 90 90 LYS CG C 13 24.240 0.172 . 1 . . . . 90 LYS CG . 6921 1 1093 . 1 1 90 90 LYS CD C 13 29.071 0.125 . 1 . . . . 90 LYS CD . 6921 1 1094 . 1 1 90 90 LYS CE C 13 42.142 0.074 . 1 . . . . 90 LYS CE . 6921 1 1095 . 1 1 90 90 LYS N N 15 115.845 0.219 . 1 . . . . 90 LYS N . 6921 1 1096 . 1 1 91 91 LEU H H 1 7.483 0.013 . 1 . . . . 91 LEU H . 6921 1 1097 . 1 1 91 91 LEU HA H 1 4.436 0.003 . 1 . . . . 91 LEU HA . 6921 1 1098 . 1 1 91 91 LEU HB2 H 1 1.658 0.018 . 2 . . . . 91 LEU HB2 . 6921 1 1099 . 1 1 91 91 LEU HB3 H 1 1.761 0.008 . 2 . . . . 91 LEU HB3 . 6921 1 1100 . 1 1 91 91 LEU HG H 1 1.654 0.020 . 1 . . . . 91 LEU HG . 6921 1 1101 . 1 1 91 91 LEU HD11 H 1 0.944 0.000 . 2 . . . . 91 LEU HD1 . 6921 1 1102 . 1 1 91 91 LEU HD12 H 1 0.944 0.000 . 2 . . . . 91 LEU HD1 . 6921 1 1103 . 1 1 91 91 LEU HD13 H 1 0.944 0.000 . 2 . . . . 91 LEU HD1 . 6921 1 1104 . 1 1 91 91 LEU HD21 H 1 0.884 0.014 . 2 . . . . 91 LEU HD2 . 6921 1 1105 . 1 1 91 91 LEU HD22 H 1 0.884 0.014 . 2 . . . . 91 LEU HD2 . 6921 1 1106 . 1 1 91 91 LEU HD23 H 1 0.884 0.014 . 2 . . . . 91 LEU HD2 . 6921 1 1107 . 1 1 91 91 LEU C C 13 176.943 0.012 . 1 . . . . 91 LEU C . 6921 1 1108 . 1 1 91 91 LEU CA C 13 55.350 0.088 . 1 . . . . 91 LEU CA . 6921 1 1109 . 1 1 91 91 LEU CB C 13 42.369 0.080 . 1 . . . . 91 LEU CB . 6921 1 1110 . 1 1 91 91 LEU CG C 13 27.196 0.101 . 1 . . . . 91 LEU CG . 6921 1 1111 . 1 1 91 91 LEU CD1 C 13 24.346 0.093 . 1 . . . . 91 LEU CD1 . 6921 1 1112 . 1 1 91 91 LEU CD2 C 13 23.659 0.000 . 1 . . . . 91 LEU CD2 . 6921 1 1113 . 1 1 91 91 LEU N N 15 118.191 0.209 . 1 . . . . 91 LEU N . 6921 1 1114 . 1 1 92 92 ASN H H 1 7.949 0.017 . 1 . . . . 92 ASN H . 6921 1 1115 . 1 1 92 92 ASN HA H 1 4.665 0.011 . 1 . . . . 92 ASN HA . 6921 1 1116 . 1 1 92 92 ASN HB2 H 1 2.826 0.020 . 2 . . . . 92 ASN HB2 . 6921 1 1117 . 1 1 92 92 ASN HB3 H 1 2.753 0.010 . 2 . . . . 92 ASN HB3 . 6921 1 1118 . 1 1 92 92 ASN HD21 H 1 6.900 0.018 . 2 . . . . 92 ASN HD21 . 6921 1 1119 . 1 1 92 92 ASN HD22 H 1 7.552 0.009 . 2 . . . . 92 ASN HD22 . 6921 1 1120 . 1 1 92 92 ASN C C 13 176.658 0.018 . 1 . . . . 92 ASN C . 6921 1 1121 . 1 1 92 92 ASN CA C 13 53.515 0.123 . 1 . . . . 92 ASN CA . 6921 1 1122 . 1 1 92 92 ASN CB C 13 39.117 0.116 . 1 . . . . 92 ASN CB . 6921 1 1123 . 1 1 92 92 ASN N N 15 117.790 0.180 . 1 . . . . 92 ASN N . 6921 1 1124 . 1 1 92 92 ASN ND2 N 15 111.958 0.300 . 1 . . . . 92 ASN ND2 . 6921 1 1125 . 1 1 93 93 LYS H H 1 8.132 0.018 . 1 . . . . 93 LYS H . 6921 1 1126 . 1 1 93 93 LYS HA H 1 4.633 0.004 . 1 . . . . 93 LYS HA . 6921 1 1127 . 1 1 93 93 LYS HB2 H 1 1.768 0.012 . 2 . . . . 93 LYS HB2 . 6921 1 1128 . 1 1 93 93 LYS HB3 H 1 1.739 0.003 . 2 . . . . 93 LYS HB3 . 6921 1 1129 . 1 1 93 93 LYS HG2 H 1 1.500 0.016 . 2 . . . . 93 LYS HG2 . 6921 1 1130 . 1 1 93 93 LYS HG3 H 1 1.484 0.009 . 2 . . . . 93 LYS HG3 . 6921 1 1131 . 1 1 93 93 LYS HD2 H 1 1.717 0.000 . 2 . . . . 93 LYS HD2 . 6921 1 1132 . 1 1 93 93 LYS HE2 H 1 2.781 0.000 . 2 . . . . 93 LYS HE2 . 6921 1 1133 . 1 1 93 93 LYS HE3 H 1 3.034 0.008 . 2 . . . . 93 LYS HE3 . 6921 1 1134 . 1 1 93 93 LYS C C 13 175.592 0.000 . 1 . . . . 93 LYS C . 6921 1 1135 . 1 1 93 93 LYS CA C 13 54.314 0.097 . 1 . . . . 93 LYS CA . 6921 1 1136 . 1 1 93 93 LYS CB C 13 32.680 0.134 . 1 . . . . 93 LYS CB . 6921 1 1137 . 1 1 93 93 LYS CG C 13 24.195 0.069 . 1 . . . . 93 LYS CG . 6921 1 1138 . 1 1 93 93 LYS CD C 13 29.084 0.000 . 1 . . . . 93 LYS CD . 6921 1 1139 . 1 1 93 93 LYS CE C 13 42.247 0.000 . 1 . . . . 93 LYS CE . 6921 1 1140 . 1 1 93 93 LYS N N 15 122.385 0.232 . 1 . . . . 93 LYS N . 6921 1 1141 . 1 1 94 94 PRO HA H 1 4.733 0.016 . 1 . . . . 94 PRO HA . 6921 1 1142 . 1 1 94 94 PRO HB2 H 1 2.392 0.016 . 2 . . . . 94 PRO HB2 . 6921 1 1143 . 1 1 94 94 PRO HB3 H 1 1.954 0.005 . 2 . . . . 94 PRO HB3 . 6921 1 1144 . 1 1 94 94 PRO HG2 H 1 2.032 0.007 . 2 . . . . 94 PRO HG2 . 6921 1 1145 . 1 1 94 94 PRO HG3 H 1 2.062 0.012 . 2 . . . . 94 PRO HG3 . 6921 1 1146 . 1 1 94 94 PRO HD2 H 1 3.857 0.012 . 2 . . . . 94 PRO HD2 . 6921 1 1147 . 1 1 94 94 PRO HD3 H 1 3.657 0.014 . 2 . . . . 94 PRO HD3 . 6921 1 1148 . 1 1 94 94 PRO C C 13 174.879 0.000 . 1 . . . . 94 PRO C . 6921 1 1149 . 1 1 94 94 PRO CA C 13 61.575 0.161 . 1 . . . . 94 PRO CA . 6921 1 1150 . 1 1 94 94 PRO CB C 13 31.006 0.132 . 1 . . . . 94 PRO CB . 6921 1 1151 . 1 1 94 94 PRO CG C 13 27.433 0.075 . 1 . . . . 94 PRO CG . 6921 1 1152 . 1 1 94 94 PRO CD C 13 50.799 0.101 . 1 . . . . 94 PRO CD . 6921 1 1153 . 1 1 95 95 PRO HA H 1 4.458 0.006 . 1 . . . . 95 PRO HA . 6921 1 1154 . 1 1 95 95 PRO HB2 H 1 2.362 0.035 . 2 . . . . 95 PRO HB2 . 6921 1 1155 . 1 1 95 95 PRO HB3 H 1 1.985 0.005 . 2 . . . . 95 PRO HB3 . 6921 1 1156 . 1 1 95 95 PRO HG2 H 1 2.070 0.005 . 2 . . . . 95 PRO HG2 . 6921 1 1157 . 1 1 95 95 PRO HG3 H 1 2.141 0.020 . 2 . . . . 95 PRO HG3 . 6921 1 1158 . 1 1 95 95 PRO HD2 H 1 3.832 0.009 . 2 . . . . 95 PRO HD2 . 6921 1 1159 . 1 1 95 95 PRO HD3 H 1 3.698 0.016 . 2 . . . . 95 PRO HD3 . 6921 1 1160 . 1 1 95 95 PRO C C 13 177.095 0.005 . 1 . . . . 95 PRO C . 6921 1 1161 . 1 1 95 95 PRO CA C 13 63.455 0.145 . 1 . . . . 95 PRO CA . 6921 1 1162 . 1 1 95 95 PRO CB C 13 32.006 0.138 . 1 . . . . 95 PRO CB . 6921 1 1163 . 1 1 95 95 PRO CG C 13 27.580 0.234 . 1 . . . . 95 PRO CG . 6921 1 1164 . 1 1 95 95 PRO CD C 13 50.575 0.085 . 1 . . . . 95 PRO CD . 6921 1 1165 . 1 1 96 96 GLU H H 1 8.588 0.015 . 1 . . . . 96 GLU H . 6921 1 1166 . 1 1 96 96 GLU HA H 1 4.412 0.000 . 1 . . . . 96 GLU HA . 6921 1 1167 . 1 1 96 96 GLU HB2 H 1 1.975 0.000 . 1 . . . . 96 GLU HB2 . 6921 1 1168 . 1 1 96 96 GLU HB3 H 1 1.975 0.000 . 1 . . . . 96 GLU HB3 . 6921 1 1169 . 1 1 96 96 GLU HG2 H 1 2.332 0.000 . 2 . . . . 96 GLU HG2 . 6921 1 1170 . 1 1 96 96 GLU HG3 H 1 2.318 0.019 . 2 . . . . 96 GLU HG3 . 6921 1 1171 . 1 1 96 96 GLU C C 13 176.678 0.022 . 1 . . . . 96 GLU C . 6921 1 1172 . 1 1 96 96 GLU CA C 13 57.261 0.088 . 1 . . . . 96 GLU CA . 6921 1 1173 . 1 1 96 96 GLU CB C 13 30.493 0.084 . 1 . . . . 96 GLU CB . 6921 1 1174 . 1 1 96 96 GLU N N 15 120.440 0.201 . 1 . . . . 96 GLU N . 6921 1 1175 . 1 1 97 97 THR H H 1 8.116 0.013 . 1 . . . . 97 THR H . 6921 1 1176 . 1 1 97 97 THR HA H 1 4.363 0.015 . 1 . . . . 97 THR HA . 6921 1 1177 . 1 1 97 97 THR HB H 1 4.223 0.002 . 1 . . . . 97 THR HB . 6921 1 1178 . 1 1 97 97 THR HG21 H 1 1.229 0.015 . 1 . . . . 97 THR HG2 . 6921 1 1179 . 1 1 97 97 THR HG22 H 1 1.229 0.015 . 1 . . . . 97 THR HG2 . 6921 1 1180 . 1 1 97 97 THR HG23 H 1 1.229 0.015 . 1 . . . . 97 THR HG2 . 6921 1 1181 . 1 1 97 97 THR C C 13 174.091 0.000 . 1 . . . . 97 THR C . 6921 1 1182 . 1 1 97 97 THR CA C 13 62.372 0.085 . 1 . . . . 97 THR CA . 6921 1 1183 . 1 1 97 97 THR CB C 13 70.120 0.127 . 1 . . . . 97 THR CB . 6921 1 1184 . 1 1 97 97 THR CG2 C 13 21.614 0.044 . 1 . . . . 97 THR CG2 . 6921 1 1185 . 1 1 97 97 THR N N 15 114.965 0.187 . 1 . . . . 97 THR N . 6921 1 1186 . 1 1 98 98 LEU H H 1 8.197 0.011 . 1 . . . . 98 LEU H . 6921 1 1187 . 1 1 98 98 LEU HA H 1 4.399 0.008 . 1 . . . . 98 LEU HA . 6921 1 1188 . 1 1 98 98 LEU HB2 H 1 1.683 0.012 . 2 . . . . 98 LEU HB2 . 6921 1 1189 . 1 1 98 98 LEU HB3 H 1 1.699 0.005 . 2 . . . . 98 LEU HB3 . 6921 1 1190 . 1 1 98 98 LEU HG H 1 0.949 0.000 . 1 . . . . 98 LEU HG . 6921 1 1191 . 1 1 98 98 LEU HD11 H 1 0.949 0.000 . 2 . . . . 98 LEU HD1 . 6921 1 1192 . 1 1 98 98 LEU HD12 H 1 0.949 0.000 . 2 . . . . 98 LEU HD1 . 6921 1 1193 . 1 1 98 98 LEU HD13 H 1 0.949 0.000 . 2 . . . . 98 LEU HD1 . 6921 1 1194 . 1 1 98 98 LEU HD21 H 1 0.879 0.007 . 2 . . . . 98 LEU HD2 . 6921 1 1195 . 1 1 98 98 LEU HD22 H 1 0.879 0.007 . 2 . . . . 98 LEU HD2 . 6921 1 1196 . 1 1 98 98 LEU HD23 H 1 0.879 0.007 . 2 . . . . 98 LEU HD2 . 6921 1 1197 . 1 1 98 98 LEU C C 13 176.323 0.000 . 1 . . . . 98 LEU C . 6921 1 1198 . 1 1 98 98 LEU CA C 13 55.474 0.178 . 1 . . . . 98 LEU CA . 6921 1 1199 . 1 1 98 98 LEU CB C 13 42.409 0.185 . 1 . . . . 98 LEU CB . 6921 1 1200 . 1 1 98 98 LEU CG C 13 25.363 0.000 . 1 . . . . 98 LEU CG . 6921 1 1201 . 1 1 98 98 LEU CD1 C 13 25.363 0.000 . 1 . . . . 98 LEU CD1 . 6921 1 1202 . 1 1 98 98 LEU CD2 C 13 23.398 0.143 . 1 . . . . 98 LEU CD2 . 6921 1 1203 . 1 1 98 98 LEU N N 15 124.886 0.153 . 1 . . . . 98 LEU N . 6921 1 1204 . 1 1 99 99 ILE H H 1 8.131 0.023 . 1 . . . . 99 ILE H . 6921 1 1205 . 1 1 99 99 ILE HA H 1 4.289 0.013 . 1 . . . . 99 ILE HA . 6921 1 1206 . 1 1 99 99 ILE HB H 1 1.975 0.027 . 1 . . . . 99 ILE HB . 6921 1 1207 . 1 1 99 99 ILE HG12 H 1 1.497 0.007 . 2 . . . . 99 ILE HG12 . 6921 1 1208 . 1 1 99 99 ILE HG13 H 1 1.263 0.021 . 2 . . . . 99 ILE HG13 . 6921 1 1209 . 1 1 99 99 ILE HG21 H 1 1.015 0.017 . 1 . . . . 99 ILE HG2 . 6921 1 1210 . 1 1 99 99 ILE HG22 H 1 1.015 0.017 . 1 . . . . 99 ILE HG2 . 6921 1 1211 . 1 1 99 99 ILE HG23 H 1 1.015 0.017 . 1 . . . . 99 ILE HG2 . 6921 1 1212 . 1 1 99 99 ILE HD11 H 1 0.950 0.003 . 1 . . . . 99 ILE HD1 . 6921 1 1213 . 1 1 99 99 ILE HD12 H 1 0.950 0.003 . 1 . . . . 99 ILE HD1 . 6921 1 1214 . 1 1 99 99 ILE HD13 H 1 0.950 0.003 . 1 . . . . 99 ILE HD1 . 6921 1 1215 . 1 1 99 99 ILE C C 13 174.012 0.000 . 1 . . . . 99 ILE C . 6921 1 1216 . 1 1 99 99 ILE CA C 13 61.340 0.210 . 1 . . . . 99 ILE CA . 6921 1 1217 . 1 1 99 99 ILE CB C 13 38.676 0.105 . 1 . . . . 99 ILE CB . 6921 1 1218 . 1 1 99 99 ILE CG1 C 13 27.140 0.092 . 1 . . . . 99 ILE CG1 . 6921 1 1219 . 1 1 99 99 ILE CG2 C 13 17.119 0.203 . 1 . . . . 99 ILE CG2 . 6921 1 1220 . 1 1 99 99 ILE CD1 C 13 13.561 0.241 . 1 . . . . 99 ILE CD1 . 6921 1 1221 . 1 1 99 99 ILE N N 15 122.176 0.119 . 1 . . . . 99 ILE N . 6921 1 1222 . 1 1 100 100 THR H H 1 8.233 0.012 . 1 . . . . 100 THR H . 6921 1 1223 . 1 1 100 100 THR HA H 1 4.208 0.018 . 1 . . . . 100 THR HA . 6921 1 1224 . 1 1 100 100 THR HB H 1 4.234 0.022 . 1 . . . . 100 THR HB . 6921 1 1225 . 1 1 100 100 THR HG21 H 1 1.194 0.011 . 1 . . . . 100 THR HG2 . 6921 1 1226 . 1 1 100 100 THR HG22 H 1 1.194 0.011 . 1 . . . . 100 THR HG2 . 6921 1 1227 . 1 1 100 100 THR HG23 H 1 1.194 0.011 . 1 . . . . 100 THR HG2 . 6921 1 1228 . 1 1 100 100 THR C C 13 173.651 0.000 . 1 . . . . 100 THR C . 6921 1 1229 . 1 1 100 100 THR CA C 13 61.910 0.269 . 1 . . . . 100 THR CA . 6921 1 1230 . 1 1 100 100 THR CB C 13 70.251 0.220 . 1 . . . . 100 THR CB . 6921 1 1231 . 1 1 100 100 THR CG2 C 13 20.839 0.020 . 1 . . . . 100 THR CG2 . 6921 1 1232 . 1 1 100 100 THR N N 15 118.138 0.149 . 1 . . . . 100 THR N . 6921 1 1233 . 1 1 101 101 THR H H 1 8.161 0.035 . 1 . . . . 101 THR H . 6921 1 1234 . 1 1 101 101 THR HB H 1 4.467 0.005 . 1 . . . . 101 THR HB . 6921 1 1235 . 1 1 101 101 THR HG21 H 1 1.585 0.001 . 1 . . . . 101 THR HG2 . 6921 1 1236 . 1 1 101 101 THR HG22 H 1 1.585 0.001 . 1 . . . . 101 THR HG2 . 6921 1 1237 . 1 1 101 101 THR HG23 H 1 1.585 0.001 . 1 . . . . 101 THR HG2 . 6921 1 1238 . 1 1 101 101 THR CA C 13 61.959 0.177 . 1 . . . . 101 THR CA . 6921 1 1239 . 1 1 101 101 THR CB C 13 70.342 0.199 . 1 . . . . 101 THR CB . 6921 1 1240 . 1 1 101 101 THR CG2 C 13 22.474 0.000 . 1 . . . . 101 THR CG2 . 6921 1 1241 . 1 1 101 101 THR N N 15 122.471 0.102 . 1 . . . . 101 THR N . 6921 1 1242 . 1 1 102 102 ILE H H 1 8.116 0.021 . 1 . . . . 102 ILE H . 6921 1 1243 . 1 1 102 102 ILE HA H 1 4.386 0.184 . 1 . . . . 102 ILE HA . 6921 1 1244 . 1 1 102 102 ILE HB H 1 1.911 0.006 . 1 . . . . 102 ILE HB . 6921 1 1245 . 1 1 102 102 ILE HG12 H 1 1.510 0.013 . 2 . . . . 102 ILE HG12 . 6921 1 1246 . 1 1 102 102 ILE HG13 H 1 1.232 0.017 . 2 . . . . 102 ILE HG13 . 6921 1 1247 . 1 1 102 102 ILE HG21 H 1 0.943 0.001 . 1 . . . . 102 ILE HG2 . 6921 1 1248 . 1 1 102 102 ILE HG22 H 1 0.943 0.001 . 1 . . . . 102 ILE HG2 . 6921 1 1249 . 1 1 102 102 ILE HG23 H 1 0.943 0.001 . 1 . . . . 102 ILE HG2 . 6921 1 1250 . 1 1 102 102 ILE HD11 H 1 0.887 0.003 . 1 . . . . 102 ILE HD1 . 6921 1 1251 . 1 1 102 102 ILE HD12 H 1 0.887 0.003 . 1 . . . . 102 ILE HD1 . 6921 1 1252 . 1 1 102 102 ILE HD13 H 1 0.887 0.003 . 1 . . . . 102 ILE HD1 . 6921 1 1253 . 1 1 102 102 ILE C C 13 174.144 0.000 . 1 . . . . 102 ILE C . 6921 1 1254 . 1 1 102 102 ILE CA C 13 61.469 0.283 . 1 . . . . 102 ILE CA . 6921 1 1255 . 1 1 102 102 ILE CB C 13 38.932 0.276 . 1 . . . . 102 ILE CB . 6921 1 1256 . 1 1 102 102 ILE CG1 C 13 27.336 0.177 . 1 . . . . 102 ILE CG1 . 6921 1 1257 . 1 1 102 102 ILE CG2 C 13 17.492 0.079 . 1 . . . . 102 ILE CG2 . 6921 1 1258 . 1 1 102 102 ILE CD1 C 13 12.779 0.104 . 1 . . . . 102 ILE CD1 . 6921 1 1259 . 1 1 102 102 ILE N N 15 116.466 0.211 . 1 . . . . 102 ILE N . 6921 1 1260 . 1 1 103 103 ASP H H 1 8.389 0.010 . 1 . . . . 103 ASP H . 6921 1 1261 . 1 1 103 103 ASP HA H 1 4.622 0.023 . 1 . . . . 103 ASP HA . 6921 1 1262 . 1 1 103 103 ASP HB2 H 1 2.659 0.004 . 2 . . . . 103 ASP HB2 . 6921 1 1263 . 1 1 103 103 ASP HB3 H 1 2.708 0.024 . 2 . . . . 103 ASP HB3 . 6921 1 1264 . 1 1 103 103 ASP C C 13 174.182 0.000 . 1 . . . . 103 ASP C . 6921 1 1265 . 1 1 103 103 ASP CA C 13 54.461 0.205 . 1 . . . . 103 ASP CA . 6921 1 1266 . 1 1 103 103 ASP CB C 13 41.407 0.239 . 1 . . . . 103 ASP CB . 6921 1 1267 . 1 1 103 103 ASP N N 15 124.121 0.128 . 1 . . . . 103 ASP N . 6921 1 stop_ save_