data_34977 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34977 _Entry.Title ; Solution structure of the de novo designed monoheme protein m4D2 with bound iron(III) 2,4-dimethyldeuteroporphyrin IX ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-01-22 _Entry.Accession_date 2025-01-22 _Entry.Last_release_date 2025-08-06 _Entry.Original_release_date 2025-08-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 C. Williams C. . . . 34977 2 G. Hutchins G. H. . . 34977 3 P. Molinaro P. M. . . 34977 4 J. Berrones-Reyes J. C. . . 34977 5 B. Lichtenstein B. R. . . 34977 6 R. Koder R. L. . . 34977 7 J. Anderson J. L.R. . . 34977 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 34977 Heme . 34977 'cofactor binding' . 34977 'de novo designed' . 34977 'redox protein' . 34977 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34977 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 457 34977 '15N chemical shifts' 119 34977 '1H chemical shifts' 778 34977 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 . . 2026-01-29 . original BMRB . 34977 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9I38 'BMRB Entry Tracking System' 34977 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34977 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution structure of the de novo designed monoheme protein m4D2 with bound iron(III) 2,4-dimethyldeuteroporphyrin IX ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 C. Williams C. . . . 34977 1 2 G. Hutchins G. H. . . 34977 1 3 P. Molinaro P. M. . . 34977 1 4 J. Berrones-Reyes J. C. . . 34977 1 5 B. Lichtenstein B. R. . . 34977 1 6 R. Koder R. L. . . 34977 1 7 J. Anderson J. L.R. . . 34977 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34977 _Assembly.ID 1 _Assembly.Name m4D2 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34977 1 2 unit_2 2 $entity_FDD B A no . . . . . . 34977 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34977 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSPELREKLRALIEQVYATG QEMLKNTSNSPELREKHRAL AEQVYATWQELLKNGSVSPS PELREKFRALLEQVYATGQE MLKNTSNSPELREKHRALAE QVIATWQELLKN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 112 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12892.566 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'de novo designed' _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 . GLY . 34977 1 2 . SER . 34977 1 3 . PRO . 34977 1 4 . GLU . 34977 1 5 . LEU . 34977 1 6 . ARG . 34977 1 7 . GLU . 34977 1 8 . LYS . 34977 1 9 . LEU . 34977 1 10 . ARG . 34977 1 11 . ALA . 34977 1 12 . LEU . 34977 1 13 . ILE . 34977 1 14 . GLU . 34977 1 15 . GLN . 34977 1 16 . VAL . 34977 1 17 . TYR . 34977 1 18 . ALA . 34977 1 19 . THR . 34977 1 20 . GLY . 34977 1 21 . GLN . 34977 1 22 . GLU . 34977 1 23 . MET . 34977 1 24 . LEU . 34977 1 25 . LYS . 34977 1 26 . ASN . 34977 1 27 . THR . 34977 1 28 . SER . 34977 1 29 . ASN . 34977 1 30 . SER . 34977 1 31 . PRO . 34977 1 32 . GLU . 34977 1 33 . LEU . 34977 1 34 . ARG . 34977 1 35 . GLU . 34977 1 36 . LYS . 34977 1 37 . HIS . 34977 1 38 . ARG . 34977 1 39 . ALA . 34977 1 40 . LEU . 34977 1 41 . ALA . 34977 1 42 . GLU . 34977 1 43 . GLN . 34977 1 44 . VAL . 34977 1 45 . TYR . 34977 1 46 . ALA . 34977 1 47 . THR . 34977 1 48 . TRP . 34977 1 49 . GLN . 34977 1 50 . GLU . 34977 1 51 . LEU . 34977 1 52 . LEU . 34977 1 53 . LYS . 34977 1 54 . ASN . 34977 1 55 . GLY . 34977 1 56 . SER . 34977 1 57 . VAL . 34977 1 58 . SER . 34977 1 59 . PRO . 34977 1 60 . SER . 34977 1 61 . PRO . 34977 1 62 . GLU . 34977 1 63 . LEU . 34977 1 64 . ARG . 34977 1 65 . GLU . 34977 1 66 . LYS . 34977 1 67 . PHE . 34977 1 68 . ARG . 34977 1 69 . ALA . 34977 1 70 . LEU . 34977 1 71 . LEU . 34977 1 72 . GLU . 34977 1 73 . GLN . 34977 1 74 . VAL . 34977 1 75 . TYR . 34977 1 76 . ALA . 34977 1 77 . THR . 34977 1 78 . GLY . 34977 1 79 . GLN . 34977 1 80 . GLU . 34977 1 81 . MET . 34977 1 82 . LEU . 34977 1 83 . LYS . 34977 1 84 . ASN . 34977 1 85 . THR . 34977 1 86 . SER . 34977 1 87 . ASN . 34977 1 88 . SER . 34977 1 89 . PRO . 34977 1 90 . GLU . 34977 1 91 . LEU . 34977 1 92 . ARG . 34977 1 93 . GLU . 34977 1 94 . LYS . 34977 1 95 . HIS . 34977 1 96 . ARG . 34977 1 97 . ALA . 34977 1 98 . LEU . 34977 1 99 . ALA . 34977 1 100 . GLU . 34977 1 101 . GLN . 34977 1 102 . VAL . 34977 1 103 . ILE . 34977 1 104 . ALA . 34977 1 105 . THR . 34977 1 106 . TRP . 34977 1 107 . GLN . 34977 1 108 . GLU . 34977 1 109 . LEU . 34977 1 110 . LEU . 34977 1 111 . LYS . 34977 1 112 . ASN . 34977 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 34977 1 . SER 2 2 34977 1 . PRO 3 3 34977 1 . GLU 4 4 34977 1 . LEU 5 5 34977 1 . ARG 6 6 34977 1 . GLU 7 7 34977 1 . LYS 8 8 34977 1 . LEU 9 9 34977 1 . ARG 10 10 34977 1 . ALA 11 11 34977 1 . LEU 12 12 34977 1 . ILE 13 13 34977 1 . GLU 14 14 34977 1 . GLN 15 15 34977 1 . VAL 16 16 34977 1 . TYR 17 17 34977 1 . ALA 18 18 34977 1 . THR 19 19 34977 1 . GLY 20 20 34977 1 . GLN 21 21 34977 1 . GLU 22 22 34977 1 . MET 23 23 34977 1 . LEU 24 24 34977 1 . LYS 25 25 34977 1 . ASN 26 26 34977 1 . THR 27 27 34977 1 . SER 28 28 34977 1 . ASN 29 29 34977 1 . SER 30 30 34977 1 . PRO 31 31 34977 1 . GLU 32 32 34977 1 . LEU 33 33 34977 1 . ARG 34 34 34977 1 . GLU 35 35 34977 1 . LYS 36 36 34977 1 . HIS 37 37 34977 1 . ARG 38 38 34977 1 . ALA 39 39 34977 1 . LEU 40 40 34977 1 . ALA 41 41 34977 1 . GLU 42 42 34977 1 . GLN 43 43 34977 1 . VAL 44 44 34977 1 . TYR 45 45 34977 1 . ALA 46 46 34977 1 . THR 47 47 34977 1 . TRP 48 48 34977 1 . GLN 49 49 34977 1 . GLU 50 50 34977 1 . LEU 51 51 34977 1 . LEU 52 52 34977 1 . LYS 53 53 34977 1 . ASN 54 54 34977 1 . GLY 55 55 34977 1 . SER 56 56 34977 1 . VAL 57 57 34977 1 . SER 58 58 34977 1 . PRO 59 59 34977 1 . SER 60 60 34977 1 . PRO 61 61 34977 1 . GLU 62 62 34977 1 . LEU 63 63 34977 1 . ARG 64 64 34977 1 . GLU 65 65 34977 1 . LYS 66 66 34977 1 . PHE 67 67 34977 1 . ARG 68 68 34977 1 . ALA 69 69 34977 1 . LEU 70 70 34977 1 . LEU 71 71 34977 1 . GLU 72 72 34977 1 . GLN 73 73 34977 1 . VAL 74 74 34977 1 . TYR 75 75 34977 1 . ALA 76 76 34977 1 . THR 77 77 34977 1 . GLY 78 78 34977 1 . GLN 79 79 34977 1 . GLU 80 80 34977 1 . MET 81 81 34977 1 . LEU 82 82 34977 1 . LYS 83 83 34977 1 . ASN 84 84 34977 1 . THR 85 85 34977 1 . SER 86 86 34977 1 . ASN 87 87 34977 1 . SER 88 88 34977 1 . PRO 89 89 34977 1 . GLU 90 90 34977 1 . LEU 91 91 34977 1 . ARG 92 92 34977 1 . GLU 93 93 34977 1 . LYS 94 94 34977 1 . HIS 95 95 34977 1 . ARG 96 96 34977 1 . ALA 97 97 34977 1 . LEU 98 98 34977 1 . ALA 99 99 34977 1 . GLU 100 100 34977 1 . GLN 101 101 34977 1 . VAL 102 102 34977 1 . ILE 103 103 34977 1 . ALA 104 104 34977 1 . THR 105 105 34977 1 . TRP 106 106 34977 1 . GLN 107 107 34977 1 . GLU 108 108 34977 1 . LEU 109 109 34977 1 . LEU 110 110 34977 1 . LYS 111 111 34977 1 . ASN 112 112 34977 1 stop_ save_ save_entity_FDD _Entity.Sf_category entity _Entity.Sf_framecode entity_FDD _Entity.Entry_ID 34977 _Entity.ID 2 _Entity.BMRB_code FDD _Entity.Name entity_FDD _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID FDD _Entity.Nonpolymer_comp_label $chem_comp_FDD _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 592.466 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX' BMRB 34977 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX' BMRB 34977 2 FDD 'Three letter code' 34977 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 FDD $chem_comp_FDD 34977 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 34977 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 457483 . . 'test organism' . . . . . test organism . . . . . . . . . . . . . 34977 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 34977 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli 'T7 express' . . pET . . 151 . . . 34977 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FDD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FDD _Chem_comp.Entry_ID 34977 _Chem_comp.ID FDD _Chem_comp.Provenance PDB _Chem_comp.Name 'FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FDD _Chem_comp.PDB_code FDD _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FDD _Chem_comp.Number_atoms_all 73 _Chem_comp.Number_atoms_nh 41 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C32H34N4O4.Fe/c1-15-17(3)25-12-27-19(5)21(7-9-31(37)38)29(35-27)14-30-22(8-10-32(39)40)20(6)28(36-30)13-26-18(4)16(2)24(34-26)11-23(15)33-25;/h11-14H,7-10H2,1-6H3,(H4,33,34,35,36,37,38,39,40);/q;+7/p-2/b23-11-,24-11-,25-12-,26-13-,27-12-,28-13-,29-14-,30-14-; ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 5 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C32 H32 Fe N4 O4' _Chem_comp.Formula_weight 592.466 _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 'not provided' _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 2AT7 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID Cc1c(C)c2C=C3C(=C(CCC(O)=O)C4=[N+]3[Fe+3]56n2c1C=C7C(=C(C)C(=[N+]57)C=C8[N]6C(=C4)C(=C8C)CCC(O)=O)C)C SMILES CACTVS 3.370 34977 FDD Cc1c(C)c2C=C3C(=C(CCC(O)=O)C4=[N@+]3[Fe@@+3]56n2c1C=C7C(=C(C)C(=[N@@+]57)C=C8[N@@]6C(=C4)C(=C8C)CCC(O)=O)C)C SMILES_CANONICAL CACTVS 3.370 34977 FDD Cc1c(c2cc3[n+]4c(cc5c(c(c6n5[Fe+3]47n2c1cc8[n+]7c(c6)C(=C8C)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C SMILES 'OpenEye OEToolkits' 1.7.2 34977 FDD Cc1c(c2cc3[n+]4c(cc5c(c(c6n5[Fe@@+3]47n2c1cc8[n+]7c(c6)C(=C8C)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 34977 FDD FALMRKXKKOZWNG-YDTHOXGASA-L InChIKey InChI 1.03 34977 FDD ; InChI=1S/C32H34N4O4.Fe/c1-15-17(3)25-12-27-19(5)21(7-9-31(37)38)29(35-27)14-30-22(8-10-32(39)40)20(6)28(36-30)13-26-18(4)16(2)24(34-26)11-23(15)33-25;/h11-14H,7-10H2,1-6H3,(H4,33,34,35,36,37,38,39,40);/q;+7/p-2/b23-11-,24-11-,25-12-,26-13-,27-12-,28-13-,29-14-,30-14-; ; InChI InChI 1.03 34977 FDD O=C(O)CCC5=C(c4cc3C(=C(C2=Cc8c(c(c7cc1C(=C(C6=[n+]1[Fe+3]([n+]23)(n4C5=C6)n78)CCC(=O)O)C)C)C)C)C)C SMILES ACDLabs 12.01 34977 FDD 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'-(3,7,8,12,13,17-hexamethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]iron(5+) 'SYSTEMATIC NAME' ACDLabs 12.01 34977 FDD 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 O2D O2D O2D O2D . O . . N 0 . . . 1 N N . . . . 13.876 . 25.979 . 31.814 . . . . 1 . 34977 FDD CGD CGD CGD CGD . C . . N 0 . . . 1 N N . . . . 14.515 . 24.909 . 31.748 . . . . 2 . 34977 FDD O1D O1D O1D O1D . O . . N 0 . . . 1 N N . . . . 15.484 . 24.783 . 30.968 . . . . 3 . 34977 FDD CBD CBD CBD CBD . C . . N 0 . . . 1 N N . . . . 14.127 . 23.711 . 32.587 . . . . 4 . 34977 FDD CAD CAD CAD CAD . C . . N 0 . . . 1 N N . . . . 14.429 . 23.859 . 34.082 . . . . 5 . 34977 FDD C3D C3D C3D C3D . C . . N 0 . . . 1 N N . . . . 14.006 . 22.600 . 34.757 . . . . 6 . 34977 FDD C2D C2D C2D C2D . C . . N 0 . . . 1 N N . . . . 14.836 . 21.522 . 35.236 . . . . 7 . 34977 FDD CMD CMD CMD CMD . C . . N 0 . . . 1 N N . . . . 16.335 . 21.428 . 35.172 . . . . 8 . 34977 FDD C4D C4D C4D C4D . C . . N 0 . . . 1 Y N . . . . 12.653 . 22.210 . 35.057 . . . . 9 . 34977 FDD CHA CHA CHA CHA . C . . N 0 . . . 1 Y N . . . . 11.540 . 22.887 . 34.786 . . . . 10 . 34977 FDD ND ND ND 'N D' . N . . N 1 . . . 1 Y N . . . . 12.615 . 20.978 . 35.637 . . . . 11 . 34977 FDD C1D C1D C1D C1D . C . . N 0 . . . 1 Y N . . . . 13.914 . 20.590 . 35.733 . . . . 12 . 34977 FDD CHD CHD CHD CHD . C . . N 0 . . . 1 Y N . . . . 14.152 . 19.420 . 36.335 . . . . 13 . 34977 FDD C4C C4C C4C C4C . C . . N 0 . . . 1 Y N . . . . 13.487 . 18.508 . 37.019 . . . . 14 . 34977 FDD C3C C3C C3C C3C . C . . N 0 . . . 1 Y N . . . . 13.980 . 17.433 . 37.740 . . . . 15 . 34977 FDD CMF CMF CMF CMF . C . . N 0 . . . 1 N N . . . . 15.369 . 16.930 . 37.901 . . . . 16 . 34977 FDD C2C C2C C2C C2C . C . . N 0 . . . 1 Y N . . . . 12.812 . 16.837 . 38.346 . . . . 17 . 34977 FDD CMC CMC CMC CMC . C . . N 0 . . . 1 N N . . . . 12.696 . 15.628 . 39.237 . . . . 18 . 34977 FDD FE FE FE FE . FE . . S 3 . . . 0 N N . . . . 10.963 . 19.985 . 36.265 . . . . 19 . 34977 FDD NA NA NA 'N A' . N . . N 0 . . . 1 Y N . . . . 9.865 . 21.342 . 35.364 . . . . 20 . 34977 FDD C1A C1A C1A C1A . C . . N 0 . . . 1 Y N . . . . 10.245 . 22.653 . 34.926 . . . . 21 . 34977 FDD NC NC NC 'N C' . N . . N 0 . . . 1 Y N . . . . 12.143 . 18.611 . 37.113 . . . . 22 . 34977 FDD C1C C1C C1C C1C . C . . N 0 . . . 1 Y N . . . . 11.762 . 17.593 . 37.896 . . . . 23 . 34977 FDD CHC CHC CHC CHC . C . . N 0 . . . 1 Y N . . . . 10.390 . 17.263 . 38.218 . . . . 24 . 34977 FDD C4B C4B C4B C4B . C . . N 0 . . . 1 Y N . . . . 9.255 . 17.922 . 37.631 . . . . 25 . 34977 FDD C3B C3B C3B C3B . C . . N 0 . . . 1 N N . . . . 7.961 . 17.437 . 37.803 . . . . 26 . 34977 FDD CME CME CME CME . C . . N 0 . . . 1 N N . . . . 7.479 . 16.278 . 38.612 . . . . 27 . 34977 FDD C2B C2B C2B C2B . C . . N 0 . . . 1 N N . . . . 7.141 . 18.336 . 37.047 . . . . 28 . 34977 FDD CMB CMB CMB CMB . C . . N 0 . . . 1 N N . . . . 5.647 . 18.298 . 36.891 . . . . 29 . 34977 FDD NB NB NB 'N B' . N . . N 1 . . . 1 Y N . . . . 9.347 . 18.989 . 36.838 . . . . 30 . 34977 FDD C1B C1B C1B C1B . C . . N 0 . . . 1 Y N . . . . 8.064 . 19.257 . 36.542 . . . . 31 . 34977 FDD CHB CHB CHB CHB . C . . N 0 . . . 1 Y N . . . . 7.630 . 20.359 . 35.750 . . . . 32 . 34977 FDD C4A C4A C4A C4A . C . . N 0 . . . 1 Y N . . . . 8.457 . 21.445 . 35.376 . . . . 33 . 34977 FDD C3A C3A C3A C3A . C . . N 0 . . . 1 Y N . . . . 7.994 . 22.642 . 34.857 . . . . 34 . 34977 FDD CMA CMA CMA CMA . C . . N 0 . . . 1 N N . . . . 6.578 . 23.087 . 34.682 . . . . 35 . 34977 FDD C2A C2A C2A C2A . C . . N 0 . . . 1 Y N . . . . 9.170 . 23.434 . 34.573 . . . . 36 . 34977 FDD CAA CAA CAA CAA . C . . N 0 . . . 1 N N . . . . 9.163 . 24.816 . 34.012 . . . . 37 . 34977 FDD CBA CBA CBA CBA . C . . N 0 . . . 1 N N . . . . 8.723 . 25.815 . 35.098 . . . . 38 . 34977 FDD CGA CGA CGA CGA . C . . N 0 . . . 1 N N . . . . 8.776 . 27.241 . 34.651 . . . . 39 . 34977 FDD O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 9.483 . 27.608 . 33.698 . . . . 40 . 34977 FDD O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 8.034 . 28.045 . 35.226 . . . . 41 . 34977 FDD H1D H1D H1D H1D . H . . N 0 . . . 1 N N . . . . 15.613 . 25.593 . 30.489 . . . . 42 . 34977 FDD HBD1 HBD1 HBD1 1HBD . H . . N 0 . . . 0 N N . . . . 14.728 . 22.864 . 32.225 . . . . 43 . 34977 FDD HBD2 HBD2 HBD2 2HBD . H . . N 0 . . . 0 N N . . . . 13.043 . 23.558 . 32.476 . . . . 44 . 34977 FDD HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 N N . . . . 13.887 . 24.720 . 34.500 . . . . 45 . 34977 FDD HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 N N . . . . 15.506 . 24.026 . 34.235 . . . . 46 . 34977 FDD HMD1 HMD1 HMD1 1HMD . H . . N 0 . . . 0 N N . . . . 16.666 . 20.509 . 35.677 . . . . 47 . 34977 FDD HMD2 HMD2 HMD2 2HMD . H . . N 0 . . . 0 N N . . . . 16.779 . 22.302 . 35.672 . . . . 48 . 34977 FDD HMD3 HMD3 HMD3 3HMD . H . . N 0 . . . 0 N N . . . . 16.657 . 21.405 . 34.120 . . . . 49 . 34977 FDD HHA HHA HHA HHA . H . . N 0 . . . 1 N N . . . . 11.740 . 23.854 . 34.349 . . . . 50 . 34977 FDD HHD HHD HHD HHD . H . . N 0 . . . 1 N N . . . . 15.190 . 19.140 . 36.231 . . . . 51 . 34977 FDD HMF1 HMF1 HMF1 1HMF . H . . N 0 . . . 0 N N . . . . 15.350 . 15.961 . 38.421 . . . . 52 . 34977 FDD HMF2 HMF2 HMF2 2HMF . H . . N 0 . . . 0 N N . . . . 15.954 . 17.651 . 38.491 . . . . 53 . 34977 FDD HMF3 HMF3 HMF3 3HMF . H . . N 0 . . . 0 N N . . . . 15.832 . 16.806 . 36.911 . . . . 54 . 34977 FDD HMC1 HMC1 HMC1 1HMC . H . . N 0 . . . 0 N N . . . . 11.772 . 15.697 . 39.830 . . . . 55 . 34977 FDD HMC2 HMC2 HMC2 2HMC . H . . N 0 . . . 0 N N . . . . 13.563 . 15.586 . 39.912 . . . . 56 . 34977 FDD HMC3 HMC3 HMC3 3HMC . H . . N 0 . . . 0 N N . . . . 12.668 . 14.718 . 38.619 . . . . 57 . 34977 FDD HHC HHC HHC HHC . H . . N 0 . . . 1 N N . . . . 10.209 . 16.479 . 38.938 . . . . 58 . 34977 FDD HME1 HME1 HME1 1HME . H . . N 0 . . . 0 N N . . . . 6.510 . 16.528 . 39.070 . . . . 59 . 34977 FDD HME2 HME2 HME2 2HME . H . . N 0 . . . 0 N N . . . . 8.211 . 16.053 . 39.402 . . . . 60 . 34977 FDD HME3 HME3 HME3 3HME . H . . N 0 . . . 0 N N . . . . 7.360 . 15.400 . 37.961 . . . . 61 . 34977 FDD HMB1 HMB1 HMB1 1HMB . H . . N 0 . . . 0 N N . . . . 5.359 . 17.391 . 36.340 . . . . 62 . 34977 FDD HMB2 HMB2 HMB2 2HMB . H . . N 0 . . . 0 N N . . . . 5.314 . 19.187 . 36.335 . . . . 63 . 34977 FDD HMB3 HMB3 HMB3 3HMB . H . . N 0 . . . 0 N N . . . . 5.174 . 18.289 . 37.884 . . . . 64 . 34977 FDD HHB HHB HHB HHB . H . . N 0 . . . 1 N N . . . . 6.604 . 20.366 . 35.413 . . . . 65 . 34977 FDD HMA1 HMA1 HMA1 1HMA . H . . N 0 . . . 0 N N . . . . 6.029 . 22.338 . 34.092 . . . . 66 . 34977 FDD HMA2 HMA2 HMA2 2HMA . H . . N 0 . . . 0 N N . . . . 6.560 . 24.054 . 34.157 . . . . 67 . 34977 FDD HMA3 HMA3 HMA3 3HMA . H . . N 0 . . . 0 N N . . . . 6.103 . 23.196 . 35.668 . . . . 68 . 34977 FDD HAA1 HAA1 HAA1 1HAA . H . . N 0 . . . 0 N N . . . . 8.460 . 24.863 . 33.167 . . . . 69 . 34977 FDD HAA2 HAA2 HAA2 2HAA . H . . N 0 . . . 0 N N . . . . 10.175 . 25.075 . 33.666 . . . . 70 . 34977 FDD HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 N N . . . . 9.423 . 25.711 . 35.940 . . . . 71 . 34977 FDD HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 N N . . . . 7.685 . 25.582 . 35.378 . . . . 72 . 34977 FDD H1A H1A H1A H1A . H . . N 0 . . . 1 N N . . . . 9.339 . 28.533 . 33.534 . . . . 73 . 34977 FDD stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB O2D CGD N N 1 . 34977 FDD 2 . SING CGD O1D N N 2 . 34977 FDD 3 . SING CGD CBD N N 3 . 34977 FDD 4 . SING O1D H1D N N 4 . 34977 FDD 5 . SING CBD CAD N N 5 . 34977 FDD 6 . SING CBD HBD1 N N 6 . 34977 FDD 7 . SING CBD HBD2 N N 7 . 34977 FDD 8 . SING CAD C3D N N 8 . 34977 FDD 9 . SING CAD HAD1 N N 9 . 34977 FDD 10 . SING CAD HAD2 N N 10 . 34977 FDD 11 . DOUB C3D C2D N N 11 . 34977 FDD 12 . SING C3D C4D N N 12 . 34977 FDD 13 . SING C2D CMD N N 13 . 34977 FDD 14 . SING C2D C1D N N 14 . 34977 FDD 15 . SING CMD HMD1 N N 15 . 34977 FDD 16 . SING CMD HMD2 N N 16 . 34977 FDD 17 . SING CMD HMD3 N N 17 . 34977 FDD 18 . SING C4D CHA Y N 18 . 34977 FDD 19 . DOUB C4D ND Y N 19 . 34977 FDD 20 . DOUB CHA C1A Y N 20 . 34977 FDD 21 . SING CHA HHA N N 21 . 34977 FDD 22 . SING ND C1D Y N 22 . 34977 FDD 23 . SING ND FE N N 23 . 34977 FDD 24 . DOUB C1D CHD Y N 24 . 34977 FDD 25 . SING CHD C4C Y N 25 . 34977 FDD 26 . SING CHD HHD N N 26 . 34977 FDD 27 . DOUB C4C C3C Y N 27 . 34977 FDD 28 . SING C4C NC Y N 28 . 34977 FDD 29 . SING C3C CMF N N 29 . 34977 FDD 30 . SING C3C C2C Y N 30 . 34977 FDD 31 . SING CMF HMF1 N N 31 . 34977 FDD 32 . SING CMF HMF2 N N 32 . 34977 FDD 33 . SING CMF HMF3 N N 33 . 34977 FDD 34 . SING C2C CMC N N 34 . 34977 FDD 35 . DOUB C2C C1C Y N 35 . 34977 FDD 36 . SING CMC HMC1 N N 36 . 34977 FDD 37 . SING CMC HMC2 N N 37 . 34977 FDD 38 . SING CMC HMC3 N N 38 . 34977 FDD 39 . SING FE NA N N 39 . 34977 FDD 40 . SING FE NC N N 40 . 34977 FDD 41 . SING FE NB N N 41 . 34977 FDD 42 . SING NA C1A Y N 42 . 34977 FDD 43 . SING NA C4A Y N 43 . 34977 FDD 44 . SING C1A C2A Y N 44 . 34977 FDD 45 . SING NC C1C Y N 45 . 34977 FDD 46 . SING C1C CHC Y N 46 . 34977 FDD 47 . DOUB CHC C4B Y N 47 . 34977 FDD 48 . SING CHC HHC N N 48 . 34977 FDD 49 . SING C4B C3B N N 49 . 34977 FDD 50 . SING C4B NB Y N 50 . 34977 FDD 51 . SING C3B CME N N 51 . 34977 FDD 52 . DOUB C3B C2B N N 52 . 34977 FDD 53 . SING CME HME1 N N 53 . 34977 FDD 54 . SING CME HME2 N N 54 . 34977 FDD 55 . SING CME HME3 N N 55 . 34977 FDD 56 . SING C2B CMB N N 56 . 34977 FDD 57 . SING C2B C1B N N 57 . 34977 FDD 58 . SING CMB HMB1 N N 58 . 34977 FDD 59 . SING CMB HMB2 N N 59 . 34977 FDD 60 . SING CMB HMB3 N N 60 . 34977 FDD 61 . DOUB NB C1B Y N 61 . 34977 FDD 62 . SING C1B CHB Y N 62 . 34977 FDD 63 . DOUB CHB C4A Y N 63 . 34977 FDD 64 . SING CHB HHB N N 64 . 34977 FDD 65 . SING C4A C3A Y N 65 . 34977 FDD 66 . SING C3A CMA N N 66 . 34977 FDD 67 . DOUB C3A C2A Y N 67 . 34977 FDD 68 . SING CMA HMA1 N N 68 . 34977 FDD 69 . SING CMA HMA2 N N 69 . 34977 FDD 70 . SING CMA HMA3 N N 70 . 34977 FDD 71 . SING C2A CAA N N 71 . 34977 FDD 72 . SING CAA CBA N N 72 . 34977 FDD 73 . SING CAA HAA1 N N 73 . 34977 FDD 74 . SING CAA HAA2 N N 74 . 34977 FDD 75 . SING CBA CGA N N 75 . 34977 FDD 76 . SING CBA HBA1 N N 76 . 34977 FDD 77 . SING CBA HBA2 N N 77 . 34977 FDD 78 . SING CGA O1A N N 78 . 34977 FDD 79 . DOUB CGA O2A N N 79 . 34977 FDD 80 . SING O1A H1A N N 80 . 34977 FDD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34977 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM [U-15N] m4D2, 1 mM FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX, 20 mM potassium phosphate, 50 mM potassium chloride, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 m4D2 [U-15N] 1 $assembly 1 $entity_1 . . 1 . . mM 0.2 . . . 34977 1 2 'FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX' 'natural abundance' 1 $assembly 2 $entity_FDD . . 1 . . mM 0.2 . . . 34977 1 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM 5 . . . 34977 1 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM 5 . . . 34977 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34977 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM [U-100% 13C; U-100% 15N] m4D2, 1 mM FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX, 20 nM potassium phosphate, 50 mM potassium chloride, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 m4D2 '[U-100% 13C; U-100% 15N]' 1 $assembly 1 $entity_1 . . 1 . . mM 0.2 . . . 34977 2 2 'FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX' 'natural abundance' 1 $assembly 2 $entity_FDD . . 1 . . mM 0.2 . . . 34977 2 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . nM 5 . . . 34977 2 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM 5 . . . 34977 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34977 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 34977 1 pH 6.4 . pH 34977 1 pressure 1 . atm 34977 1 temperature 298 . K 34977 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 34977 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 34977 2 pH 6.4 . pH 34977 2 pressure 1 . atm 34977 2 temperature 308 . K 34977 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 34977 _Sample_condition_list.ID 3 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 34977 3 pH 6.4 . pH 34977 3 pressure 1 . atm 34977 3 temperature 308 . K 34977 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 34977 _Sample_condition_list.ID 4 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 34977 4 pH 6.4 . pH 34977 4 pressure 1 . atm 34977 4 temperature 298 . K 34977 4 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34977 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34977 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34977 1 'peak picking' . 34977 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34977 _Software.ID 2 _Software.Type . _Software.Name CNS _Software.Version 1.21 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34977 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34977 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34977 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version 2.3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34977 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34977 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34977 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details '1.7mm microcryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34977 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details '5mm TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34977 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III HD' . 700 . . . 34977 1 2 NMR_spectrometer_2 Bruker 'AVANCE III HD' . 800 . . . 34977 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 34977 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34977 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34977 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34977 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34977 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34977 1 6 '3D H(CCO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34977 1 7 '3D HNCA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34977 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34977 1 9 '3D HNCO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34977 1 10 '3D HNCACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34977 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34977 1 12 '3D CBCA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34977 1 13 '3D HCCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34977 1 14 '3D HNCACO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34977 1 15 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34977 1 16 '3D 1H-15N NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34977 1 17 '3D CC(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34977 1 18 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34977 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34977 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.25144953 . . . . . 34977 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 34977 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.10132912 . . . . . 34977 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34977 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 34977 1 2 '3D 1H-15N NOESY' . . . 34977 1 3 '2D 1H-15N HSQC' . . . 34977 1 4 '2D 1H-13C HSQC' . . . 34977 1 5 '3D HN(CO)CA' . . . 34977 1 6 '3D H(CCO)NH' . . . 34977 1 7 '3D HNCA' . . . 34977 1 8 '3D 1H-13C NOESY' . . . 34977 1 9 '3D HNCO' . . . 34977 1 10 '3D HNCACB' . . . 34977 1 11 '3D 1H-15N NOESY' . . . 34977 1 12 '3D CBCA(CO)NH' . . . 34977 1 13 '3D HCCH-TOCSY' . . . 34977 1 14 '3D HNCACO' . . . 34977 1 15 '2D 1H-15N HSQC' . . . 34977 1 16 '3D 1H-15N NOESY' . . . 34977 1 17 '3D CC(CO)NH' . . . 34977 1 18 '3D 1H-15N TOCSY' . . . 34977 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 SER HA H 1 4.643 0.003 . 1 . . . . A 2 SER HA . 34977 1 2 . 1 . 1 3 3 PRO HA H 1 4.312 0.004 . 1 . . . . A 3 PRO HA . 34977 1 3 . 1 . 1 3 3 PRO HB2 H 1 2.299 0.004 . 2 . . . . A 3 PRO HB2 . 34977 1 4 . 1 . 1 3 3 PRO HB3 H 1 1.886 0.003 . 2 . . . . A 3 PRO HB3 . 34977 1 5 . 1 . 1 3 3 PRO HG2 H 1 2.073 0.000 . 2 . . . . A 3 PRO HG2 . 34977 1 6 . 1 . 1 3 3 PRO HG3 H 1 1.982 0.000 . 2 . . . . A 3 PRO HG3 . 34977 1 7 . 1 . 1 3 3 PRO HD2 H 1 3.804 0.019 . 2 . . . . A 3 PRO HD2 . 34977 1 8 . 1 . 1 3 3 PRO HD3 H 1 3.775 0.003 . 2 . . . . A 3 PRO HD3 . 34977 1 9 . 1 . 1 3 3 PRO C C 13 178.375 0.000 . 1 . . . . A 3 PRO C . 34977 1 10 . 1 . 1 3 3 PRO CA C 13 65.095 0.078 . 1 . . . . A 3 PRO CA . 34977 1 11 . 1 . 1 3 3 PRO CB C 13 31.607 0.092 . 1 . . . . A 3 PRO CB . 34977 1 12 . 1 . 1 3 3 PRO CG C 13 27.894 0.096 . 1 . . . . A 3 PRO CG . 34977 1 13 . 1 . 1 3 3 PRO CD C 13 50.882 0.013 . 1 . . . . A 3 PRO CD . 34977 1 14 . 1 . 1 4 4 GLU H H 1 8.490 0.008 . 1 . . . . A 4 GLU H . 34977 1 15 . 1 . 1 4 4 GLU HA H 1 4.118 0.006 . 1 . . . . A 4 GLU HA . 34977 1 16 . 1 . 1 4 4 GLU HB2 H 1 2.058 0.006 . 2 . . . . A 4 GLU HB2 . 34977 1 17 . 1 . 1 4 4 GLU HB3 H 1 2.074 0.010 . 2 . . . . A 4 GLU HB3 . 34977 1 18 . 1 . 1 4 4 GLU HG2 H 1 2.276 0.005 . 2 . . . . A 4 GLU HG2 . 34977 1 19 . 1 . 1 4 4 GLU HG3 H 1 2.387 0.004 . 2 . . . . A 4 GLU HG3 . 34977 1 20 . 1 . 1 4 4 GLU C C 13 178.905 0.000 . 1 . . . . A 4 GLU C . 34977 1 21 . 1 . 1 4 4 GLU CA C 13 59.325 0.080 . 1 . . . . A 4 GLU CA . 34977 1 22 . 1 . 1 4 4 GLU CB C 13 29.045 0.091 . 1 . . . . A 4 GLU CB . 34977 1 23 . 1 . 1 4 4 GLU CG C 13 36.905 0.025 . 1 . . . . A 4 GLU CG . 34977 1 24 . 1 . 1 4 4 GLU N N 15 119.481 0.053 . 1 . . . . A 4 GLU N . 34977 1 25 . 1 . 1 5 5 LEU H H 1 8.124 0.008 . 1 . . . . A 5 LEU H . 34977 1 26 . 1 . 1 5 5 LEU HA H 1 4.082 0.005 . 1 . . . . A 5 LEU HA . 34977 1 27 . 1 . 1 5 5 LEU HB2 H 1 1.791 0.002 . 2 . . . . A 5 LEU HB2 . 34977 1 28 . 1 . 1 5 5 LEU HB3 H 1 1.442 0.005 . 2 . . . . A 5 LEU HB3 . 34977 1 29 . 1 . 1 5 5 LEU HG H 1 1.678 0.002 . 1 . . . . A 5 LEU HG . 34977 1 30 . 1 . 1 5 5 LEU HD11 H 1 0.865 0.002 . 2 . . . . A 5 LEU HD11 . 34977 1 31 . 1 . 1 5 5 LEU HD12 H 1 0.865 0.002 . 2 . . . . A 5 LEU HD12 . 34977 1 32 . 1 . 1 5 5 LEU HD13 H 1 0.865 0.002 . 2 . . . . A 5 LEU HD13 . 34977 1 33 . 1 . 1 5 5 LEU HD21 H 1 0.844 0.007 . 2 . . . . A 5 LEU HD21 . 34977 1 34 . 1 . 1 5 5 LEU HD22 H 1 0.844 0.007 . 2 . . . . A 5 LEU HD22 . 34977 1 35 . 1 . 1 5 5 LEU HD23 H 1 0.844 0.007 . 2 . . . . A 5 LEU HD23 . 34977 1 36 . 1 . 1 5 5 LEU C C 13 178.789 0.000 . 1 . . . . A 5 LEU C . 34977 1 37 . 1 . 1 5 5 LEU CA C 13 57.759 0.138 . 1 . . . . A 5 LEU CA . 34977 1 38 . 1 . 1 5 5 LEU CB C 13 42.464 0.035 . 1 . . . . A 5 LEU CB . 34977 1 39 . 1 . 1 5 5 LEU CG C 13 27.043 0.000 . 1 . . . . A 5 LEU CG . 34977 1 40 . 1 . 1 5 5 LEU CD1 C 13 25.082 0.000 . 2 . . . . A 5 LEU CD1 . 34977 1 41 . 1 . 1 5 5 LEU CD2 C 13 23.736 0.008 . 2 . . . . A 5 LEU CD2 . 34977 1 42 . 1 . 1 5 5 LEU N N 15 122.295 0.030 . 1 . . . . A 5 LEU N . 34977 1 43 . 1 . 1 6 6 ARG H H 1 8.249 0.009 . 1 . . . . A 6 ARG H . 34977 1 44 . 1 . 1 6 6 ARG HA H 1 3.862 0.004 . 1 . . . . A 6 ARG HA . 34977 1 45 . 1 . 1 6 6 ARG HB2 H 1 1.961 0.023 . 2 . . . . A 6 ARG HB2 . 34977 1 46 . 1 . 1 6 6 ARG HB3 H 1 1.946 0.011 . 2 . . . . A 6 ARG HB3 . 34977 1 47 . 1 . 1 6 6 ARG HG2 H 1 1.770 0.006 . 2 . . . . A 6 ARG HG2 . 34977 1 48 . 1 . 1 6 6 ARG HG3 H 1 1.427 0.000 . 2 . . . . A 6 ARG HG3 . 34977 1 49 . 1 . 1 6 6 ARG HD2 H 1 3.161 0.004 . 2 . . . . A 6 ARG HD2 . 34977 1 50 . 1 . 1 6 6 ARG HD3 H 1 3.162 0.003 . 2 . . . . A 6 ARG HD3 . 34977 1 51 . 1 . 1 6 6 ARG C C 13 178.251 0.000 . 1 . . . . A 6 ARG C . 34977 1 52 . 1 . 1 6 6 ARG CA C 13 60.386 0.104 . 1 . . . . A 6 ARG CA . 34977 1 53 . 1 . 1 6 6 ARG CB C 13 30.428 0.168 . 1 . . . . A 6 ARG CB . 34977 1 54 . 1 . 1 6 6 ARG CG C 13 28.808 0.030 . 1 . . . . A 6 ARG CG . 34977 1 55 . 1 . 1 6 6 ARG CD C 13 43.712 0.000 . 1 . . . . A 6 ARG CD . 34977 1 56 . 1 . 1 6 6 ARG N N 15 118.345 0.052 . 1 . . . . A 6 ARG N . 34977 1 57 . 1 . 1 7 7 GLU H H 1 7.755 0.008 . 1 . . . . A 7 GLU H . 34977 1 58 . 1 . 1 7 7 GLU HA H 1 4.138 0.009 . 1 . . . . A 7 GLU HA . 34977 1 59 . 1 . 1 7 7 GLU HB2 H 1 2.071 0.001 . 2 . . . . A 7 GLU HB2 . 34977 1 60 . 1 . 1 7 7 GLU HB3 H 1 2.072 0.000 . 2 . . . . A 7 GLU HB3 . 34977 1 61 . 1 . 1 7 7 GLU HG2 H 1 2.326 0.003 . 1 . . . . A 7 GLU HG2 . 34977 1 62 . 1 . 1 7 7 GLU HG3 H 1 2.326 0.003 . 1 . . . . A 7 GLU HG3 . 34977 1 63 . 1 . 1 7 7 GLU C C 13 178.835 0.000 . 1 . . . . A 7 GLU C . 34977 1 64 . 1 . 1 7 7 GLU CA C 13 58.686 0.084 . 1 . . . . A 7 GLU CA . 34977 1 65 . 1 . 1 7 7 GLU CB C 13 29.171 0.090 . 1 . . . . A 7 GLU CB . 34977 1 66 . 1 . 1 7 7 GLU CG C 13 35.941 0.076 . 1 . . . . A 7 GLU CG . 34977 1 67 . 1 . 1 7 7 GLU N N 15 118.642 0.042 . 1 . . . . A 7 GLU N . 34977 1 68 . 1 . 1 8 8 LYS H H 1 7.984 0.009 . 1 . . . . A 8 LYS H . 34977 1 69 . 1 . 1 8 8 LYS HA H 1 4.105 0.010 . 1 . . . . A 8 LYS HA . 34977 1 70 . 1 . 1 8 8 LYS HB2 H 1 1.951 0.003 . 2 . . . . A 8 LYS HB2 . 34977 1 71 . 1 . 1 8 8 LYS HB3 H 1 1.949 0.002 . 2 . . . . A 8 LYS HB3 . 34977 1 72 . 1 . 1 8 8 LYS HG2 H 1 1.333 0.006 . 2 . . . . A 8 LYS HG2 . 34977 1 73 . 1 . 1 8 8 LYS HG3 H 1 1.565 0.001 . 2 . . . . A 8 LYS HG3 . 34977 1 74 . 1 . 1 8 8 LYS HD2 H 1 1.680 0.005 . 2 . . . . A 8 LYS HD2 . 34977 1 75 . 1 . 1 8 8 LYS HD3 H 1 1.675 0.000 . 2 . . . . A 8 LYS HD3 . 34977 1 76 . 1 . 1 8 8 LYS HE2 H 1 2.943 0.004 . 1 . . . . A 8 LYS HE2 . 34977 1 77 . 1 . 1 8 8 LYS HE3 H 1 2.943 0.004 . 1 . . . . A 8 LYS HE3 . 34977 1 78 . 1 . 1 8 8 LYS C C 13 178.930 0.000 . 1 . . . . A 8 LYS C . 34977 1 79 . 1 . 1 8 8 LYS CA C 13 59.290 0.078 . 1 . . . . A 8 LYS CA . 34977 1 80 . 1 . 1 8 8 LYS CB C 13 32.594 0.075 . 1 . . . . A 8 LYS CB . 34977 1 81 . 1 . 1 8 8 LYS CG C 13 25.146 0.072 . 1 . . . . A 8 LYS CG . 34977 1 82 . 1 . 1 8 8 LYS CD C 13 29.713 0.000 . 1 . . . . A 8 LYS CD . 34977 1 83 . 1 . 1 8 8 LYS CE C 13 42.104 0.000 . 1 . . . . A 8 LYS CE . 34977 1 84 . 1 . 1 8 8 LYS N N 15 121.423 0.053 . 1 . . . . A 8 LYS N . 34977 1 85 . 1 . 1 9 9 LEU H H 1 8.145 0.008 . 1 . . . . A 9 LEU H . 34977 1 86 . 1 . 1 9 9 LEU HA H 1 3.897 0.007 . 1 . . . . A 9 LEU HA . 34977 1 87 . 1 . 1 9 9 LEU HB2 H 1 1.375 0.006 . 2 . . . . A 9 LEU HB2 . 34977 1 88 . 1 . 1 9 9 LEU HB3 H 1 1.794 0.006 . 2 . . . . A 9 LEU HB3 . 34977 1 89 . 1 . 1 9 9 LEU HD11 H 1 0.537 0.005 . 2 . . . . A 9 LEU HD11 . 34977 1 90 . 1 . 1 9 9 LEU HD12 H 1 0.537 0.005 . 2 . . . . A 9 LEU HD12 . 34977 1 91 . 1 . 1 9 9 LEU HD13 H 1 0.537 0.005 . 2 . . . . A 9 LEU HD13 . 34977 1 92 . 1 . 1 9 9 LEU HD21 H 1 1.104 0.018 . 2 . . . . A 9 LEU HD21 . 34977 1 93 . 1 . 1 9 9 LEU HD22 H 1 1.104 0.018 . 2 . . . . A 9 LEU HD22 . 34977 1 94 . 1 . 1 9 9 LEU HD23 H 1 1.104 0.018 . 2 . . . . A 9 LEU HD23 . 34977 1 95 . 1 . 1 9 9 LEU C C 13 177.450 0.000 . 1 . . . . A 9 LEU C . 34977 1 96 . 1 . 1 9 9 LEU CA C 13 57.916 0.028 . 1 . . . . A 9 LEU CA . 34977 1 97 . 1 . 1 9 9 LEU CB C 13 40.802 0.046 . 1 . . . . A 9 LEU CB . 34977 1 98 . 1 . 1 9 9 LEU CD1 C 13 24.852 0.000 . 2 . . . . A 9 LEU CD1 . 34977 1 99 . 1 . 1 9 9 LEU CD2 C 13 22.218 0.000 . 2 . . . . A 9 LEU CD2 . 34977 1 100 . 1 . 1 9 9 LEU N N 15 118.488 0.034 . 1 . . . . A 9 LEU N . 34977 1 101 . 1 . 1 10 10 ARG H H 1 8.037 0.010 . 1 . . . . A 10 ARG H . 34977 1 102 . 1 . 1 10 10 ARG HA H 1 3.592 0.006 . 1 . . . . A 10 ARG HA . 34977 1 103 . 1 . 1 10 10 ARG HB2 H 1 1.943 0.013 . 2 . . . . A 10 ARG HB2 . 34977 1 104 . 1 . 1 10 10 ARG HB3 H 1 1.951 0.009 . 2 . . . . A 10 ARG HB3 . 34977 1 105 . 1 . 1 10 10 ARG HG2 H 1 1.530 0.036 . 2 . . . . A 10 ARG HG2 . 34977 1 106 . 1 . 1 10 10 ARG HG3 H 1 1.736 0.011 . 2 . . . . A 10 ARG HG3 . 34977 1 107 . 1 . 1 10 10 ARG HD2 H 1 3.106 0.005 . 2 . . . . A 10 ARG HD2 . 34977 1 108 . 1 . 1 10 10 ARG HD3 H 1 3.275 0.002 . 2 . . . . A 10 ARG HD3 . 34977 1 109 . 1 . 1 10 10 ARG HE H 1 7.713 0.006 . 1 . . . . A 10 ARG HE . 34977 1 110 . 1 . 1 10 10 ARG C C 13 178.397 0.000 . 1 . . . . A 10 ARG C . 34977 1 111 . 1 . 1 10 10 ARG CA C 13 60.391 0.102 . 1 . . . . A 10 ARG CA . 34977 1 112 . 1 . 1 10 10 ARG CB C 13 30.083 0.084 . 1 . . . . A 10 ARG CB . 34977 1 113 . 1 . 1 10 10 ARG CG C 13 26.533 0.042 . 1 . . . . A 10 ARG CG . 34977 1 114 . 1 . 1 10 10 ARG CD C 13 43.116 0.052 . 1 . . . . A 10 ARG CD . 34977 1 115 . 1 . 1 10 10 ARG N N 15 118.268 0.039 . 1 . . . . A 10 ARG N . 34977 1 116 . 1 . 1 10 10 ARG NE N 15 83.251 0.085 . 1 . . . . A 10 ARG NE . 34977 1 117 . 1 . 1 11 11 ALA H H 1 7.749 0.012 . 1 . . . . A 11 ALA H . 34977 1 118 . 1 . 1 11 11 ALA HA H 1 4.191 0.009 . 1 . . . . A 11 ALA HA . 34977 1 119 . 1 . 1 11 11 ALA HB1 H 1 1.556 0.005 . 1 . . . . A 11 ALA HB1 . 34977 1 120 . 1 . 1 11 11 ALA HB2 H 1 1.556 0.005 . 1 . . . . A 11 ALA HB2 . 34977 1 121 . 1 . 1 11 11 ALA HB3 H 1 1.556 0.005 . 1 . . . . A 11 ALA HB3 . 34977 1 122 . 1 . 1 11 11 ALA C C 13 180.788 0.000 . 1 . . . . A 11 ALA C . 34977 1 123 . 1 . 1 11 11 ALA CA C 13 55.136 0.095 . 1 . . . . A 11 ALA CA . 34977 1 124 . 1 . 1 11 11 ALA CB C 13 18.283 0.111 . 1 . . . . A 11 ALA CB . 34977 1 125 . 1 . 1 11 11 ALA N N 15 120.242 0.056 . 1 . . . . A 11 ALA N . 34977 1 126 . 1 . 1 12 12 LEU H H 1 8.084 0.013 . 1 . . . . A 12 LEU H . 34977 1 127 . 1 . 1 12 12 LEU HA H 1 4.259 0.004 . 1 . . . . A 12 LEU HA . 34977 1 128 . 1 . 1 12 12 LEU HB2 H 1 1.405 0.005 . 2 . . . . A 12 LEU HB2 . 34977 1 129 . 1 . 1 12 12 LEU HB3 H 1 1.919 0.008 . 2 . . . . A 12 LEU HB3 . 34977 1 130 . 1 . 1 12 12 LEU HG H 1 1.913 0.003 . 1 . . . . A 12 LEU HG . 34977 1 131 . 1 . 1 12 12 LEU HD11 H 1 1.041 0.007 . 2 . . . . A 12 LEU HD11 . 34977 1 132 . 1 . 1 12 12 LEU HD12 H 1 1.041 0.007 . 2 . . . . A 12 LEU HD12 . 34977 1 133 . 1 . 1 12 12 LEU HD13 H 1 1.041 0.007 . 2 . . . . A 12 LEU HD13 . 34977 1 134 . 1 . 1 12 12 LEU HD21 H 1 0.792 0.001 . 2 . . . . A 12 LEU HD21 . 34977 1 135 . 1 . 1 12 12 LEU HD22 H 1 0.792 0.001 . 2 . . . . A 12 LEU HD22 . 34977 1 136 . 1 . 1 12 12 LEU HD23 H 1 0.792 0.001 . 2 . . . . A 12 LEU HD23 . 34977 1 137 . 1 . 1 12 12 LEU C C 13 179.453 0.000 . 1 . . . . A 12 LEU C . 34977 1 138 . 1 . 1 12 12 LEU CA C 13 58.140 0.085 . 1 . . . . A 12 LEU CA . 34977 1 139 . 1 . 1 12 12 LEU CB C 13 43.665 0.085 . 1 . . . . A 12 LEU CB . 34977 1 140 . 1 . 1 12 12 LEU CG C 13 26.737 0.087 . 1 . . . . A 12 LEU CG . 34977 1 141 . 1 . 1 12 12 LEU CD1 C 13 23.303 0.011 . 2 . . . . A 12 LEU CD1 . 34977 1 142 . 1 . 1 12 12 LEU CD2 C 13 26.558 0.060 . 2 . . . . A 12 LEU CD2 . 34977 1 143 . 1 . 1 12 12 LEU N N 15 119.475 0.053 . 1 . . . . A 12 LEU N . 34977 1 144 . 1 . 1 13 13 ILE H H 1 8.615 0.012 . 1 . . . . A 13 ILE H . 34977 1 145 . 1 . 1 13 13 ILE HA H 1 3.171 0.006 . 1 . . . . A 13 ILE HA . 34977 1 146 . 1 . 1 13 13 ILE HB H 1 1.456 0.005 . 1 . . . . A 13 ILE HB . 34977 1 147 . 1 . 1 13 13 ILE HG12 H 1 1.103 0.006 . 2 . . . . A 13 ILE HG12 . 34977 1 148 . 1 . 1 13 13 ILE HG13 H 1 -0.032 0.012 . 2 . . . . A 13 ILE HG13 . 34977 1 149 . 1 . 1 13 13 ILE HG21 H 1 0.294 0.002 . 1 . . . . A 13 ILE HG21 . 34977 1 150 . 1 . 1 13 13 ILE HG22 H 1 0.294 0.002 . 1 . . . . A 13 ILE HG22 . 34977 1 151 . 1 . 1 13 13 ILE HG23 H 1 0.294 0.002 . 1 . . . . A 13 ILE HG23 . 34977 1 152 . 1 . 1 13 13 ILE HD11 H 1 -0.251 0.002 . 1 . . . . A 13 ILE HD11 . 34977 1 153 . 1 . 1 13 13 ILE HD12 H 1 -0.251 0.002 . 1 . . . . A 13 ILE HD12 . 34977 1 154 . 1 . 1 13 13 ILE HD13 H 1 -0.251 0.002 . 1 . . . . A 13 ILE HD13 . 34977 1 155 . 1 . 1 13 13 ILE C C 13 177.644 0.000 . 1 . . . . A 13 ILE C . 34977 1 156 . 1 . 1 13 13 ILE CA C 13 65.622 0.079 . 1 . . . . A 13 ILE CA . 34977 1 157 . 1 . 1 13 13 ILE CB C 13 37.309 0.055 . 1 . . . . A 13 ILE CB . 34977 1 158 . 1 . 1 13 13 ILE CG1 C 13 30.038 0.032 . 1 . . . . A 13 ILE CG1 . 34977 1 159 . 1 . 1 13 13 ILE CG2 C 13 17.419 0.021 . 1 . . . . A 13 ILE CG2 . 34977 1 160 . 1 . 1 13 13 ILE CD1 C 13 13.547 0.081 . 1 . . . . A 13 ILE CD1 . 34977 1 161 . 1 . 1 13 13 ILE N N 15 120.117 0.018 . 1 . . . . A 13 ILE N . 34977 1 162 . 1 . 1 14 14 GLU H H 1 7.670 0.009 . 1 . . . . A 14 GLU H . 34977 1 163 . 1 . 1 14 14 GLU HA H 1 3.851 0.002 . 1 . . . . A 14 GLU HA . 34977 1 164 . 1 . 1 14 14 GLU HB2 H 1 2.196 0.006 . 1 . . . . A 14 GLU HB2 . 34977 1 165 . 1 . 1 14 14 GLU HB3 H 1 2.196 0.006 . 1 . . . . A 14 GLU HB3 . 34977 1 166 . 1 . 1 14 14 GLU HG2 H 1 2.204 0.000 . 2 . . . . A 14 GLU HG2 . 34977 1 167 . 1 . 1 14 14 GLU HG3 H 1 2.414 0.000 . 2 . . . . A 14 GLU HG3 . 34977 1 168 . 1 . 1 14 14 GLU CA C 13 59.765 0.057 . 1 . . . . A 14 GLU CA . 34977 1 169 . 1 . 1 14 14 GLU CB C 13 29.268 0.065 . 1 . . . . A 14 GLU CB . 34977 1 170 . 1 . 1 14 14 GLU CG C 13 36.374 0.005 . 1 . . . . A 14 GLU CG . 34977 1 171 . 1 . 1 14 14 GLU N N 15 118.289 0.083 . 1 . . . . A 14 GLU N . 34977 1 172 . 1 . 1 15 15 GLN H H 1 7.970 0.009 . 1 . . . . A 15 GLN H . 34977 1 173 . 1 . 1 15 15 GLN HA H 1 4.824 0.007 . 1 . . . . A 15 GLN HA . 34977 1 174 . 1 . 1 15 15 GLN HB2 H 1 2.705 0.000 . 2 . . . . A 15 GLN HB2 . 34977 1 175 . 1 . 1 15 15 GLN HB3 H 1 3.045 0.008 . 2 . . . . A 15 GLN HB3 . 34977 1 176 . 1 . 1 15 15 GLN HG2 H 1 2.833 0.006 . 2 . . . . A 15 GLN HG2 . 34977 1 177 . 1 . 1 15 15 GLN HG3 H 1 3.028 0.004 . 2 . . . . A 15 GLN HG3 . 34977 1 178 . 1 . 1 15 15 GLN HE21 H 1 7.517 0.003 . 1 . . . . A 15 GLN HE21 . 34977 1 179 . 1 . 1 15 15 GLN HE22 H 1 7.104 0.019 . 1 . . . . A 15 GLN HE22 . 34977 1 180 . 1 . 1 15 15 GLN C C 13 180.836 0.000 . 1 . . . . A 15 GLN C . 34977 1 181 . 1 . 1 15 15 GLN CA C 13 59.370 0.043 . 1 . . . . A 15 GLN CA . 34977 1 182 . 1 . 1 15 15 GLN CB C 13 30.810 0.092 . 1 . . . . A 15 GLN CB . 34977 1 183 . 1 . 1 15 15 GLN CG C 13 35.087 0.028 . 1 . . . . A 15 GLN CG . 34977 1 184 . 1 . 1 15 15 GLN N N 15 118.103 0.125 . 1 . . . . A 15 GLN N . 34977 1 185 . 1 . 1 15 15 GLN NE2 N 15 111.185 0.001 . 1 . . . . A 15 GLN NE2 . 34977 1 186 . 1 . 1 16 16 VAL H H 1 9.694 0.015 . 1 . . . . A 16 VAL H . 34977 1 187 . 1 . 1 16 16 VAL HA H 1 6.466 0.014 . 1 . . . . A 16 VAL HA . 34977 1 188 . 1 . 1 16 16 VAL HB H 1 2.658 0.009 . 1 . . . . A 16 VAL HB . 34977 1 189 . 1 . 1 16 16 VAL C C 13 177.863 0.000 . 1 . . . . A 16 VAL C . 34977 1 190 . 1 . 1 16 16 VAL CA C 13 68.679 0.104 . 1 . . . . A 16 VAL CA . 34977 1 191 . 1 . 1 16 16 VAL CB C 13 31.974 0.094 . 1 . . . . A 16 VAL CB . 34977 1 192 . 1 . 1 16 16 VAL N N 15 125.512 0.051 . 1 . . . . A 16 VAL N . 34977 1 193 . 1 . 1 17 17 TYR H H 1 8.249 0.017 . 1 . . . . A 17 TYR H . 34977 1 194 . 1 . 1 17 17 TYR HA H 1 1.983 0.002 . 1 . . . . A 17 TYR HA . 34977 1 195 . 1 . 1 17 17 TYR HB2 H 1 2.623 0.004 . 2 . . . . A 17 TYR HB2 . 34977 1 196 . 1 . 1 17 17 TYR HB3 H 1 2.061 0.004 . 2 . . . . A 17 TYR HB3 . 34977 1 197 . 1 . 1 17 17 TYR HD1 H 1 5.877 0.002 . 1 . . . . A 17 TYR HD1 . 34977 1 198 . 1 . 1 17 17 TYR HD2 H 1 5.877 0.002 . 1 . . . . A 17 TYR HD2 . 34977 1 199 . 1 . 1 17 17 TYR HE1 H 1 5.756 0.000 . 1 . . . . A 17 TYR HE1 . 34977 1 200 . 1 . 1 17 17 TYR HE2 H 1 5.756 0.000 . 1 . . . . A 17 TYR HE2 . 34977 1 201 . 1 . 1 17 17 TYR C C 13 176.414 0.000 . 1 . . . . A 17 TYR C . 34977 1 202 . 1 . 1 17 17 TYR CA C 13 61.427 0.061 . 1 . . . . A 17 TYR CA . 34977 1 203 . 1 . 1 17 17 TYR CB C 13 37.844 0.045 . 1 . . . . A 17 TYR CB . 34977 1 204 . 1 . 1 17 17 TYR CD1 C 13 132.190 0.000 . 1 . . . . A 17 TYR CD1 . 34977 1 205 . 1 . 1 17 17 TYR CD2 C 13 132.190 0.000 . 1 . . . . A 17 TYR CD2 . 34977 1 206 . 1 . 1 17 17 TYR CE1 C 13 117.486 0.000 . 1 . . . . A 17 TYR CE1 . 34977 1 207 . 1 . 1 17 17 TYR CE2 C 13 117.486 0.000 . 1 . . . . A 17 TYR CE2 . 34977 1 208 . 1 . 1 17 17 TYR N N 15 122.568 0.033 . 1 . . . . A 17 TYR N . 34977 1 209 . 1 . 1 18 18 ALA H H 1 8.682 0.012 . 1 . . . . A 18 ALA H . 34977 1 210 . 1 . 1 18 18 ALA HA H 1 3.961 0.014 . 1 . . . . A 18 ALA HA . 34977 1 211 . 1 . 1 18 18 ALA HB1 H 1 1.822 0.009 . 1 . . . . A 18 ALA HB1 . 34977 1 212 . 1 . 1 18 18 ALA HB2 H 1 1.822 0.009 . 1 . . . . A 18 ALA HB2 . 34977 1 213 . 1 . 1 18 18 ALA HB3 H 1 1.822 0.009 . 1 . . . . A 18 ALA HB3 . 34977 1 214 . 1 . 1 18 18 ALA C C 13 182.028 0.000 . 1 . . . . A 18 ALA C . 34977 1 215 . 1 . 1 18 18 ALA CA C 13 55.957 0.105 . 1 . . . . A 18 ALA CA . 34977 1 216 . 1 . 1 18 18 ALA CB C 13 18.755 0.081 . 1 . . . . A 18 ALA CB . 34977 1 217 . 1 . 1 18 18 ALA N N 15 121.659 0.034 . 1 . . . . A 18 ALA N . 34977 1 218 . 1 . 1 19 19 THR H H 1 9.554 0.019 . 1 . . . . A 19 THR H . 34977 1 219 . 1 . 1 19 19 THR HA H 1 5.357 0.018 . 1 . . . . A 19 THR HA . 34977 1 220 . 1 . 1 19 19 THR HB H 1 7.333 0.007 . 1 . . . . A 19 THR HB . 34977 1 221 . 1 . 1 19 19 THR HG21 H 1 3.082 0.004 . 1 . . . . A 19 THR HG21 . 34977 1 222 . 1 . 1 19 19 THR HG22 H 1 3.082 0.004 . 1 . . . . A 19 THR HG22 . 34977 1 223 . 1 . 1 19 19 THR HG23 H 1 3.082 0.004 . 1 . . . . A 19 THR HG23 . 34977 1 224 . 1 . 1 19 19 THR C C 13 178.712 0.000 . 1 . . . . A 19 THR C . 34977 1 225 . 1 . 1 19 19 THR CA C 13 66.847 0.118 . 1 . . . . A 19 THR CA . 34977 1 226 . 1 . 1 19 19 THR CB C 13 73.933 0.088 . 1 . . . . A 19 THR CB . 34977 1 227 . 1 . 1 19 19 THR CG2 C 13 24.954 0.024 . 1 . . . . A 19 THR CG2 . 34977 1 228 . 1 . 1 19 19 THR N N 15 108.721 0.028 . 1 . . . . A 19 THR N . 34977 1 229 . 1 . 1 20 20 GLY H H 1 9.211 0.006 . 1 . . . . A 20 GLY H . 34977 1 230 . 1 . 1 20 20 GLY HA2 H 1 4.032 0.000 . 1 . . . . A 20 GLY HA2 . 34977 1 231 . 1 . 1 20 20 GLY C C 13 174.098 0.000 . 1 . . . . A 20 GLY C . 34977 1 232 . 1 . 1 20 20 GLY CA C 13 44.483 0.000 . 1 . . . . A 20 GLY CA . 34977 1 233 . 1 . 1 20 20 GLY N N 15 111.366 0.035 . 1 . . . . A 20 GLY N . 34977 1 234 . 1 . 1 21 21 GLN H H 1 7.066 0.010 . 1 . . . . A 21 GLN H . 34977 1 235 . 1 . 1 21 21 GLN HA H 1 2.428 0.003 . 1 . . . . A 21 GLN HA . 34977 1 236 . 1 . 1 21 21 GLN HB2 H 1 1.394 0.008 . 1 . . . . A 21 GLN HB2 . 34977 1 237 . 1 . 1 21 21 GLN HB3 H 1 1.394 0.009 . 1 . . . . A 21 GLN HB3 . 34977 1 238 . 1 . 1 21 21 GLN HG2 H 1 1.157 0.001 . 2 . . . . A 21 GLN HG2 . 34977 1 239 . 1 . 1 21 21 GLN HG3 H 1 1.415 0.002 . 2 . . . . A 21 GLN HG3 . 34977 1 240 . 1 . 1 21 21 GLN HE21 H 1 5.980 0.000 . 1 . . . . A 21 GLN HE21 . 34977 1 241 . 1 . 1 21 21 GLN HE22 H 1 5.640 0.000 . 1 . . . . A 21 GLN HE22 . 34977 1 242 . 1 . 1 21 21 GLN C C 13 178.746 0.000 . 1 . . . . A 21 GLN C . 34977 1 243 . 1 . 1 21 21 GLN CA C 13 57.498 0.019 . 1 . . . . A 21 GLN CA . 34977 1 244 . 1 . 1 21 21 GLN CB C 13 27.213 0.012 . 1 . . . . A 21 GLN CB . 34977 1 245 . 1 . 1 21 21 GLN CG C 13 32.868 0.014 . 1 . . . . A 21 GLN CG . 34977 1 246 . 1 . 1 21 21 GLN N N 15 118.484 0.061 . 1 . . . . A 21 GLN N . 34977 1 247 . 1 . 1 21 21 GLN NE2 N 15 109.757 0.003 . 1 . . . . A 21 GLN NE2 . 34977 1 248 . 1 . 1 22 22 GLU H H 1 7.709 0.020 . 1 . . . . A 22 GLU H . 34977 1 249 . 1 . 1 22 22 GLU HA H 1 3.711 0.004 . 1 . . . . A 22 GLU HA . 34977 1 250 . 1 . 1 22 22 GLU HB2 H 1 2.247 0.002 . 2 . . . . A 22 GLU HB2 . 34977 1 251 . 1 . 1 22 22 GLU HB3 H 1 2.334 0.001 . 2 . . . . A 22 GLU HB3 . 34977 1 252 . 1 . 1 22 22 GLU HG2 H 1 2.374 0.000 . 2 . . . . A 22 GLU HG2 . 34977 1 253 . 1 . 1 22 22 GLU HG3 H 1 2.373 0.001 . 2 . . . . A 22 GLU HG3 . 34977 1 254 . 1 . 1 22 22 GLU C C 13 178.386 0.000 . 1 . . . . A 22 GLU C . 34977 1 255 . 1 . 1 22 22 GLU CA C 13 58.990 0.047 . 1 . . . . A 22 GLU CA . 34977 1 256 . 1 . 1 22 22 GLU CB C 13 29.664 0.030 . 1 . . . . A 22 GLU CB . 34977 1 257 . 1 . 1 22 22 GLU CG C 13 36.274 0.098 . 1 . . . . A 22 GLU CG . 34977 1 258 . 1 . 1 22 22 GLU N N 15 119.495 0.043 . 1 . . . . A 22 GLU N . 34977 1 259 . 1 . 1 23 23 MET H H 1 6.965 0.013 . 1 . . . . A 23 MET H . 34977 1 260 . 1 . 1 23 23 MET HA H 1 3.854 0.006 . 1 . . . . A 23 MET HA . 34977 1 261 . 1 . 1 23 23 MET HB2 H 1 2.206 0.012 . 2 . . . . A 23 MET HB2 . 34977 1 262 . 1 . 1 23 23 MET HB3 H 1 3.257 0.003 . 2 . . . . A 23 MET HB3 . 34977 1 263 . 1 . 1 23 23 MET HG2 H 1 0.656 0.001 . 2 . . . . A 23 MET HG2 . 34977 1 264 . 1 . 1 23 23 MET HG3 H 1 0.780 0.006 . 2 . . . . A 23 MET HG3 . 34977 1 265 . 1 . 1 23 23 MET C C 13 177.110 0.000 . 1 . . . . A 23 MET C . 34977 1 266 . 1 . 1 23 23 MET CA C 13 57.940 0.068 . 1 . . . . A 23 MET CA . 34977 1 267 . 1 . 1 23 23 MET CB C 13 33.544 0.155 . 1 . . . . A 23 MET CB . 34977 1 268 . 1 . 1 23 23 MET CG C 13 33.638 0.019 . 1 . . . . A 23 MET CG . 34977 1 269 . 1 . 1 23 23 MET N N 15 116.359 0.083 . 1 . . . . A 23 MET N . 34977 1 270 . 1 . 1 24 24 LEU H H 1 6.288 0.024 . 1 . . . . A 24 LEU H . 34977 1 271 . 1 . 1 24 24 LEU HA H 1 3.071 0.009 . 1 . . . . A 24 LEU HA . 34977 1 272 . 1 . 1 24 24 LEU HB2 H 1 0.601 0.006 . 2 . . . . A 24 LEU HB2 . 34977 1 273 . 1 . 1 24 24 LEU HB3 H 1 0.824 0.007 . 2 . . . . A 24 LEU HB3 . 34977 1 274 . 1 . 1 24 24 LEU HG H 1 0.520 0.002 . 1 . . . . A 24 LEU HG . 34977 1 275 . 1 . 1 24 24 LEU HD11 H 1 -0.165 0.002 . 2 . . . . A 24 LEU HD11 . 34977 1 276 . 1 . 1 24 24 LEU HD12 H 1 -0.165 0.002 . 2 . . . . A 24 LEU HD12 . 34977 1 277 . 1 . 1 24 24 LEU HD13 H 1 -0.165 0.002 . 2 . . . . A 24 LEU HD13 . 34977 1 278 . 1 . 1 24 24 LEU HD21 H 1 -0.125 0.005 . 2 . . . . A 24 LEU HD21 . 34977 1 279 . 1 . 1 24 24 LEU HD22 H 1 -0.125 0.005 . 2 . . . . A 24 LEU HD22 . 34977 1 280 . 1 . 1 24 24 LEU HD23 H 1 -0.125 0.005 . 2 . . . . A 24 LEU HD23 . 34977 1 281 . 1 . 1 24 24 LEU C C 13 177.383 0.000 . 1 . . . . A 24 LEU C . 34977 1 282 . 1 . 1 24 24 LEU CA C 13 55.556 0.052 . 1 . . . . A 24 LEU CA . 34977 1 283 . 1 . 1 24 24 LEU CB C 13 41.219 0.058 . 1 . . . . A 24 LEU CB . 34977 1 284 . 1 . 1 24 24 LEU CG C 13 25.559 0.000 . 1 . . . . A 24 LEU CG . 34977 1 285 . 1 . 1 24 24 LEU CD1 C 13 23.049 0.000 . 2 . . . . A 24 LEU CD1 . 34977 1 286 . 1 . 1 24 24 LEU CD2 C 13 24.216 0.000 . 2 . . . . A 24 LEU CD2 . 34977 1 287 . 1 . 1 24 24 LEU N N 15 116.873 0.063 . 1 . . . . A 24 LEU N . 34977 1 288 . 1 . 1 25 25 LYS H H 1 6.750 0.014 . 1 . . . . A 25 LYS H . 34977 1 289 . 1 . 1 25 25 LYS HA H 1 3.778 0.007 . 1 . . . . A 25 LYS HA . 34977 1 290 . 1 . 1 25 25 LYS HB2 H 1 1.545 0.002 . 2 . . . . A 25 LYS HB2 . 34977 1 291 . 1 . 1 25 25 LYS HB3 H 1 1.655 0.002 . 2 . . . . A 25 LYS HB3 . 34977 1 292 . 1 . 1 25 25 LYS HG2 H 1 1.103 0.002 . 2 . . . . A 25 LYS HG2 . 34977 1 293 . 1 . 1 25 25 LYS HG3 H 1 1.203 0.001 . 2 . . . . A 25 LYS HG3 . 34977 1 294 . 1 . 1 25 25 LYS HD2 H 1 1.441 0.004 . 2 . . . . A 25 LYS HD2 . 34977 1 295 . 1 . 1 25 25 LYS HD3 H 1 1.439 0.005 . 2 . . . . A 25 LYS HD3 . 34977 1 296 . 1 . 1 25 25 LYS HE2 H 1 2.721 0.005 . 1 . . . . A 25 LYS HE2 . 34977 1 297 . 1 . 1 25 25 LYS HE3 H 1 2.721 0.005 . 1 . . . . A 25 LYS HE3 . 34977 1 298 . 1 . 1 25 25 LYS C C 13 175.888 0.000 . 1 . . . . A 25 LYS C . 34977 1 299 . 1 . 1 25 25 LYS CA C 13 56.890 0.070 . 1 . . . . A 25 LYS CA . 34977 1 300 . 1 . 1 25 25 LYS CB C 13 32.892 0.084 . 1 . . . . A 25 LYS CB . 34977 1 301 . 1 . 1 25 25 LYS CG C 13 24.775 0.040 . 1 . . . . A 25 LYS CG . 34977 1 302 . 1 . 1 25 25 LYS CD C 13 29.065 0.000 . 1 . . . . A 25 LYS CD . 34977 1 303 . 1 . 1 25 25 LYS CE C 13 41.984 0.000 . 1 . . . . A 25 LYS CE . 34977 1 304 . 1 . 1 25 25 LYS N N 15 115.168 0.058 . 1 . . . . A 25 LYS N . 34977 1 305 . 1 . 1 26 26 ASN H H 1 7.225 0.023 . 1 . . . . A 26 ASN H . 34977 1 306 . 1 . 1 26 26 ASN HA H 1 4.705 0.000 . 1 . . . . A 26 ASN HA . 34977 1 307 . 1 . 1 26 26 ASN HB2 H 1 2.473 0.006 . 2 . . . . A 26 ASN HB2 . 34977 1 308 . 1 . 1 26 26 ASN HB3 H 1 2.613 0.002 . 2 . . . . A 26 ASN HB3 . 34977 1 309 . 1 . 1 26 26 ASN HD21 H 1 6.943 0.006 . 1 . . . . A 26 ASN HD21 . 34977 1 310 . 1 . 1 26 26 ASN HD22 H 1 7.511 0.005 . 1 . . . . A 26 ASN HD22 . 34977 1 311 . 1 . 1 26 26 ASN CA C 13 52.193 0.000 . 1 . . . . A 26 ASN CA . 34977 1 312 . 1 . 1 26 26 ASN CB C 13 40.014 0.029 . 1 . . . . A 26 ASN CB . 34977 1 313 . 1 . 1 26 26 ASN N N 15 116.477 0.077 . 1 . . . . A 26 ASN N . 34977 1 314 . 1 . 1 26 26 ASN ND2 N 15 114.271 0.004 . 1 . . . . A 26 ASN ND2 . 34977 1 315 . 1 . 1 27 27 THR HA H 1 3.874 0.000 . 1 . . . . A 27 THR HA . 34977 1 316 . 1 . 1 27 27 THR HB H 1 4.116 0.000 . 1 . . . . A 27 THR HB . 34977 1 317 . 1 . 1 27 27 THR HG21 H 1 1.079 0.004 . 1 . . . . A 27 THR HG21 . 34977 1 318 . 1 . 1 27 27 THR HG22 H 1 1.079 0.004 . 1 . . . . A 27 THR HG22 . 34977 1 319 . 1 . 1 27 27 THR HG23 H 1 1.079 0.004 . 1 . . . . A 27 THR HG23 . 34977 1 320 . 1 . 1 27 27 THR CA C 13 64.282 0.000 . 1 . . . . A 27 THR CA . 34977 1 321 . 1 . 1 27 27 THR CB C 13 68.997 0.000 . 1 . . . . A 27 THR CB . 34977 1 322 . 1 . 1 27 27 THR CG2 C 13 22.049 0.098 . 1 . . . . A 27 THR CG2 . 34977 1 323 . 1 . 1 28 28 SER H H 1 7.777 0.009 . 1 . . . . A 28 SER H . 34977 1 324 . 1 . 1 28 28 SER HA H 1 4.439 0.009 . 1 . . . . A 28 SER HA . 34977 1 325 . 1 . 1 28 28 SER HB2 H 1 3.652 0.002 . 2 . . . . A 28 SER HB2 . 34977 1 326 . 1 . 1 28 28 SER HB3 H 1 3.651 0.002 . 2 . . . . A 28 SER HB3 . 34977 1 327 . 1 . 1 28 28 SER C C 13 173.164 0.000 . 1 . . . . A 28 SER C . 34977 1 328 . 1 . 1 28 28 SER CA C 13 57.471 0.010 . 1 . . . . A 28 SER CA . 34977 1 329 . 1 . 1 28 28 SER CB C 13 64.018 0.000 . 1 . . . . A 28 SER CB . 34977 1 330 . 1 . 1 28 28 SER N N 15 115.573 0.067 . 1 . . . . A 28 SER N . 34977 1 331 . 1 . 1 29 29 ASN H H 1 8.691 0.014 . 1 . . . . A 29 ASN H . 34977 1 332 . 1 . 1 29 29 ASN HA H 1 4.839 0.006 . 1 . . . . A 29 ASN HA . 34977 1 333 . 1 . 1 29 29 ASN HB2 H 1 2.425 0.011 . 2 . . . . A 29 ASN HB2 . 34977 1 334 . 1 . 1 29 29 ASN HB3 H 1 2.434 0.009 . 2 . . . . A 29 ASN HB3 . 34977 1 335 . 1 . 1 29 29 ASN HD21 H 1 7.578 0.000 . 1 . . . . A 29 ASN HD21 . 34977 1 336 . 1 . 1 29 29 ASN HD22 H 1 6.848 0.004 . 1 . . . . A 29 ASN HD22 . 34977 1 337 . 1 . 1 29 29 ASN CA C 13 52.956 0.062 . 1 . . . . A 29 ASN CA . 34977 1 338 . 1 . 1 29 29 ASN CB C 13 41.084 0.113 . 1 . . . . A 29 ASN CB . 34977 1 339 . 1 . 1 29 29 ASN N N 15 121.455 0.053 . 1 . . . . A 29 ASN N . 34977 1 340 . 1 . 1 29 29 ASN ND2 N 15 114.872 0.058 . 1 . . . . A 29 ASN ND2 . 34977 1 341 . 1 . 1 30 30 SER H H 1 8.595 0.017 . 1 . . . . A 30 SER H . 34977 1 342 . 1 . 1 30 30 SER HA H 1 4.667 0.003 . 1 . . . . A 30 SER HA . 34977 1 343 . 1 . 1 30 30 SER HB2 H 1 4.079 0.002 . 2 . . . . A 30 SER HB2 . 34977 1 344 . 1 . 1 30 30 SER HB3 H 1 4.310 0.007 . 2 . . . . A 30 SER HB3 . 34977 1 345 . 1 . 1 30 30 SER CA C 13 57.060 0.014 . 1 . . . . A 30 SER CA . 34977 1 346 . 1 . 1 30 30 SER CB C 13 63.185 0.031 . 1 . . . . A 30 SER CB . 34977 1 347 . 1 . 1 30 30 SER N N 15 118.335 0.027 . 1 . . . . A 30 SER N . 34977 1 348 . 1 . 1 31 31 PRO HA H 1 4.304 0.004 . 1 . . . . A 31 PRO HA . 34977 1 349 . 1 . 1 31 31 PRO HB2 H 1 2.040 0.000 . 2 . . . . A 31 PRO HB2 . 34977 1 350 . 1 . 1 31 31 PRO HB3 H 1 2.400 0.013 . 2 . . . . A 31 PRO HB3 . 34977 1 351 . 1 . 1 31 31 PRO HG2 H 1 2.199 0.000 . 2 . . . . A 31 PRO HG2 . 34977 1 352 . 1 . 1 31 31 PRO HG3 H 1 2.019 0.000 . 2 . . . . A 31 PRO HG3 . 34977 1 353 . 1 . 1 31 31 PRO HD2 H 1 3.896 0.004 . 2 . . . . A 31 PRO HD2 . 34977 1 354 . 1 . 1 31 31 PRO HD3 H 1 3.974 0.001 . 2 . . . . A 31 PRO HD3 . 34977 1 355 . 1 . 1 31 31 PRO C C 13 179.385 0.000 . 1 . . . . A 31 PRO C . 34977 1 356 . 1 . 1 31 31 PRO CA C 13 65.590 0.086 . 1 . . . . A 31 PRO CA . 34977 1 357 . 1 . 1 31 31 PRO CB C 13 32.060 0.000 . 1 . . . . A 31 PRO CB . 34977 1 358 . 1 . 1 31 31 PRO CD C 13 50.781 0.032 . 1 . . . . A 31 PRO CD . 34977 1 359 . 1 . 1 32 32 GLU H H 1 8.779 0.017 . 1 . . . . A 32 GLU H . 34977 1 360 . 1 . 1 32 32 GLU HA H 1 4.416 0.006 . 1 . . . . A 32 GLU HA . 34977 1 361 . 1 . 1 32 32 GLU HB2 H 1 2.275 0.000 . 2 . . . . A 32 GLU HB2 . 34977 1 362 . 1 . 1 32 32 GLU HB3 H 1 2.345 0.004 . 2 . . . . A 32 GLU HB3 . 34977 1 363 . 1 . 1 32 32 GLU HG2 H 1 2.536 0.000 . 2 . . . . A 32 GLU HG2 . 34977 1 364 . 1 . 1 32 32 GLU HG3 H 1 2.619 0.000 . 2 . . . . A 32 GLU HG3 . 34977 1 365 . 1 . 1 32 32 GLU C C 13 179.612 0.000 . 1 . . . . A 32 GLU C . 34977 1 366 . 1 . 1 32 32 GLU CA C 13 60.521 0.118 . 1 . . . . A 32 GLU CA . 34977 1 367 . 1 . 1 32 32 GLU CB C 13 29.440 0.120 . 1 . . . . A 32 GLU CB . 34977 1 368 . 1 . 1 32 32 GLU CG C 13 37.126 0.132 . 1 . . . . A 32 GLU CG . 34977 1 369 . 1 . 1 32 32 GLU N N 15 117.654 0.036 . 1 . . . . A 32 GLU N . 34977 1 370 . 1 . 1 33 33 LEU H H 1 8.222 0.010 . 1 . . . . A 33 LEU H . 34977 1 371 . 1 . 1 33 33 LEU HA H 1 5.179 0.011 . 1 . . . . A 33 LEU HA . 34977 1 372 . 1 . 1 33 33 LEU HB2 H 1 2.178 0.010 . 2 . . . . A 33 LEU HB2 . 34977 1 373 . 1 . 1 33 33 LEU HB3 H 1 2.390 0.011 . 2 . . . . A 33 LEU HB3 . 34977 1 374 . 1 . 1 33 33 LEU HG H 1 2.530 0.006 . 1 . . . . A 33 LEU HG . 34977 1 375 . 1 . 1 33 33 LEU HD11 H 1 1.369 0.006 . 2 . . . . A 33 LEU HD11 . 34977 1 376 . 1 . 1 33 33 LEU HD12 H 1 1.369 0.006 . 2 . . . . A 33 LEU HD12 . 34977 1 377 . 1 . 1 33 33 LEU HD13 H 1 1.369 0.006 . 2 . . . . A 33 LEU HD13 . 34977 1 378 . 1 . 1 33 33 LEU HD21 H 1 1.766 0.002 . 2 . . . . A 33 LEU HD21 . 34977 1 379 . 1 . 1 33 33 LEU HD22 H 1 1.766 0.002 . 2 . . . . A 33 LEU HD22 . 34977 1 380 . 1 . 1 33 33 LEU HD23 H 1 1.766 0.002 . 2 . . . . A 33 LEU HD23 . 34977 1 381 . 1 . 1 33 33 LEU C C 13 179.738 0.000 . 1 . . . . A 33 LEU C . 34977 1 382 . 1 . 1 33 33 LEU CA C 13 58.615 0.080 . 1 . . . . A 33 LEU CA . 34977 1 383 . 1 . 1 33 33 LEU CB C 13 42.670 0.058 . 1 . . . . A 33 LEU CB . 34977 1 384 . 1 . 1 33 33 LEU CG C 13 27.947 0.027 . 1 . . . . A 33 LEU CG . 34977 1 385 . 1 . 1 33 33 LEU CD1 C 13 26.244 0.000 . 2 . . . . A 33 LEU CD1 . 34977 1 386 . 1 . 1 33 33 LEU CD2 C 13 24.499 0.000 . 2 . . . . A 33 LEU CD2 . 34977 1 387 . 1 . 1 33 33 LEU N N 15 123.668 0.078 . 1 . . . . A 33 LEU N . 34977 1 388 . 1 . 1 34 34 ARG H H 1 8.495 0.029 . 1 . . . . A 34 ARG H . 34977 1 389 . 1 . 1 34 34 ARG HA H 1 5.164 0.005 . 1 . . . . A 34 ARG HA . 34977 1 390 . 1 . 1 34 34 ARG HB2 H 1 1.906 0.010 . 1 . . . . A 34 ARG HB2 . 34977 1 391 . 1 . 1 34 34 ARG HB3 H 1 1.906 0.010 . 1 . . . . A 34 ARG HB3 . 34977 1 392 . 1 . 1 34 34 ARG HG2 H 1 1.168 0.007 . 2 . . . . A 34 ARG HG2 . 34977 1 393 . 1 . 1 34 34 ARG HG3 H 1 1.616 0.004 . 2 . . . . A 34 ARG HG3 . 34977 1 394 . 1 . 1 34 34 ARG HD2 H 1 2.614 0.003 . 2 . . . . A 34 ARG HD2 . 34977 1 395 . 1 . 1 34 34 ARG HD3 H 1 2.727 0.002 . 2 . . . . A 34 ARG HD3 . 34977 1 396 . 1 . 1 34 34 ARG C C 13 179.838 0.000 . 1 . . . . A 34 ARG C . 34977 1 397 . 1 . 1 34 34 ARG CA C 13 61.356 0.124 . 1 . . . . A 34 ARG CA . 34977 1 398 . 1 . 1 34 34 ARG CB C 13 31.227 0.127 . 1 . . . . A 34 ARG CB . 34977 1 399 . 1 . 1 34 34 ARG CG C 13 28.467 0.057 . 1 . . . . A 34 ARG CG . 34977 1 400 . 1 . 1 34 34 ARG CD C 13 43.606 0.036 . 1 . . . . A 34 ARG CD . 34977 1 401 . 1 . 1 34 34 ARG N N 15 119.524 0.048 . 1 . . . . A 34 ARG N . 34977 1 402 . 1 . 1 35 35 GLU H H 1 8.738 0.035 . 1 . . . . A 35 GLU H . 34977 1 403 . 1 . 1 35 35 GLU HA H 1 4.867 0.000 . 1 . . . . A 35 GLU HA . 34977 1 404 . 1 . 1 35 35 GLU HB2 H 1 2.484 0.000 . 1 . . . . A 35 GLU HB2 . 34977 1 405 . 1 . 1 35 35 GLU HB3 H 1 2.484 0.000 . 1 . . . . A 35 GLU HB3 . 34977 1 406 . 1 . 1 35 35 GLU HG2 H 1 2.687 0.000 . 1 . . . . A 35 GLU HG2 . 34977 1 407 . 1 . 1 35 35 GLU HG3 H 1 2.687 0.000 . 1 . . . . A 35 GLU HG3 . 34977 1 408 . 1 . 1 35 35 GLU C C 13 179.119 0.000 . 1 . . . . A 35 GLU C . 34977 1 409 . 1 . 1 35 35 GLU CA C 13 59.057 0.116 . 1 . . . . A 35 GLU CA . 34977 1 410 . 1 . 1 35 35 GLU CB C 13 29.286 0.008 . 1 . . . . A 35 GLU CB . 34977 1 411 . 1 . 1 35 35 GLU CG C 13 35.774 0.000 . 1 . . . . A 35 GLU CG . 34977 1 412 . 1 . 1 35 35 GLU N N 15 119.080 0.226 . 1 . . . . A 35 GLU N . 34977 1 413 . 1 . 1 36 36 LYS H H 1 9.106 0.013 . 1 . . . . A 36 LYS H . 34977 1 414 . 1 . 1 36 36 LYS HA H 1 5.334 0.005 . 1 . . . . A 36 LYS HA . 34977 1 415 . 1 . 1 36 36 LYS HB2 H 1 3.519 0.007 . 2 . . . . A 36 LYS HB2 . 34977 1 416 . 1 . 1 36 36 LYS HB3 H 1 3.170 0.013 . 2 . . . . A 36 LYS HB3 . 34977 1 417 . 1 . 1 36 36 LYS HG2 H 1 2.708 0.001 . 2 . . . . A 36 LYS HG2 . 34977 1 418 . 1 . 1 36 36 LYS HG3 H 1 2.706 0.002 . 2 . . . . A 36 LYS HG3 . 34977 1 419 . 1 . 1 36 36 LYS HD2 H 1 2.576 0.002 . 2 . . . . A 36 LYS HD2 . 34977 1 420 . 1 . 1 36 36 LYS HD3 H 1 2.585 0.000 . 2 . . . . A 36 LYS HD3 . 34977 1 421 . 1 . 1 36 36 LYS HE2 H 1 3.636 0.000 . 1 . . . . A 36 LYS HE2 . 34977 1 422 . 1 . 1 36 36 LYS HE3 H 1 3.636 0.000 . 1 . . . . A 36 LYS HE3 . 34977 1 423 . 1 . 1 36 36 LYS C C 13 181.203 0.000 . 1 . . . . A 36 LYS C . 34977 1 424 . 1 . 1 36 36 LYS CA C 13 61.199 0.041 . 1 . . . . A 36 LYS CA . 34977 1 425 . 1 . 1 36 36 LYS CB C 13 34.052 0.072 . 1 . . . . A 36 LYS CB . 34977 1 426 . 1 . 1 36 36 LYS CG C 13 26.291 0.000 . 1 . . . . A 36 LYS CG . 34977 1 427 . 1 . 1 36 36 LYS CD C 13 30.427 0.000 . 1 . . . . A 36 LYS CD . 34977 1 428 . 1 . 1 36 36 LYS CE C 13 42.730 0.000 . 1 . . . . A 36 LYS CE . 34977 1 429 . 1 . 1 36 36 LYS N N 15 122.407 0.024 . 1 . . . . A 36 LYS N . 34977 1 430 . 1 . 1 37 37 HIS H H 1 11.414 0.029 . 1 . . . . A 37 HIS H . 34977 1 431 . 1 . 1 37 37 HIS HA H 1 5.345 0.005 . 1 . . . . A 37 HIS HA . 34977 1 432 . 1 . 1 37 37 HIS HB2 H 1 3.190 0.000 . 2 . . . . A 37 HIS HB2 . 34977 1 433 . 1 . 1 37 37 HIS HB3 H 1 3.517 0.000 . 2 . . . . A 37 HIS HB3 . 34977 1 434 . 1 . 1 37 37 HIS HD1 H 1 7.925 0.005 . 1 . . . . A 37 HIS HD1 . 34977 1 435 . 1 . 1 37 37 HIS C C 13 180.711 0.000 . 1 . . . . A 37 HIS C . 34977 1 436 . 1 . 1 37 37 HIS CA C 13 61.040 0.002 . 1 . . . . A 37 HIS CA . 34977 1 437 . 1 . 1 37 37 HIS N N 15 121.888 0.056 . 1 . . . . A 37 HIS N . 34977 1 438 . 1 . 1 38 38 ARG H H 1 10.979 0.054 . 1 . . . . A 38 ARG H . 34977 1 439 . 1 . 1 38 38 ARG HA H 1 4.207 0.005 . 1 . . . . A 38 ARG HA . 34977 1 440 . 1 . 1 38 38 ARG HB2 H 1 2.105 0.000 . 2 . . . . A 38 ARG HB2 . 34977 1 441 . 1 . 1 38 38 ARG HB3 H 1 2.493 0.000 . 2 . . . . A 38 ARG HB3 . 34977 1 442 . 1 . 1 38 38 ARG HG2 H 1 0.785 0.002 . 2 . . . . A 38 ARG HG2 . 34977 1 443 . 1 . 1 38 38 ARG HG3 H 1 1.340 0.006 . 2 . . . . A 38 ARG HG3 . 34977 1 444 . 1 . 1 38 38 ARG HD2 H 1 2.883 0.002 . 2 . . . . A 38 ARG HD2 . 34977 1 445 . 1 . 1 38 38 ARG HD3 H 1 2.690 0.006 . 2 . . . . A 38 ARG HD3 . 34977 1 446 . 1 . 1 38 38 ARG HE H 1 8.032 0.010 . 1 . . . . A 38 ARG HE . 34977 1 447 . 1 . 1 38 38 ARG C C 13 178.685 0.000 . 1 . . . . A 38 ARG C . 34977 1 448 . 1 . 1 38 38 ARG CA C 13 61.413 0.106 . 1 . . . . A 38 ARG CA . 34977 1 449 . 1 . 1 38 38 ARG CB C 13 30.716 0.036 . 1 . . . . A 38 ARG CB . 34977 1 450 . 1 . 1 38 38 ARG CG C 13 25.774 0.000 . 1 . . . . A 38 ARG CG . 34977 1 451 . 1 . 1 38 38 ARG CD C 13 42.669 0.024 . 1 . . . . A 38 ARG CD . 34977 1 452 . 1 . 1 38 38 ARG CZ C 13 159.472 0.000 . 1 . . . . A 38 ARG CZ . 34977 1 453 . 1 . 1 38 38 ARG N N 15 121.443 0.188 . 1 . . . . A 38 ARG N . 34977 1 454 . 1 . 1 38 38 ARG NE N 15 82.538 0.097 . 1 . . . . A 38 ARG NE . 34977 1 455 . 1 . 1 39 39 ALA H H 1 9.903 0.026 . 1 . . . . A 39 ALA H . 34977 1 456 . 1 . 1 39 39 ALA HA H 1 4.403 0.001 . 1 . . . . A 39 ALA HA . 34977 1 457 . 1 . 1 39 39 ALA HB1 H 1 2.100 0.003 . 1 . . . . A 39 ALA HB1 . 34977 1 458 . 1 . 1 39 39 ALA HB2 H 1 2.100 0.003 . 1 . . . . A 39 ALA HB2 . 34977 1 459 . 1 . 1 39 39 ALA HB3 H 1 2.100 0.003 . 1 . . . . A 39 ALA HB3 . 34977 1 460 . 1 . 1 39 39 ALA C C 13 182.655 0.000 . 1 . . . . A 39 ALA C . 34977 1 461 . 1 . 1 39 39 ALA CA C 13 56.249 0.097 . 1 . . . . A 39 ALA CA . 34977 1 462 . 1 . 1 39 39 ALA CB C 13 18.817 0.081 . 1 . . . . A 39 ALA CB . 34977 1 463 . 1 . 1 39 39 ALA N N 15 122.662 0.034 . 1 . . . . A 39 ALA N . 34977 1 464 . 1 . 1 40 40 LEU H H 1 9.884 0.016 . 1 . . . . A 40 LEU H . 34977 1 465 . 1 . 1 40 40 LEU HA H 1 4.729 0.002 . 1 . . . . A 40 LEU HA . 34977 1 466 . 1 . 1 40 40 LEU HB2 H 1 2.373 0.011 . 2 . . . . A 40 LEU HB2 . 34977 1 467 . 1 . 1 40 40 LEU HB3 H 1 4.167 0.005 . 2 . . . . A 40 LEU HB3 . 34977 1 468 . 1 . 1 40 40 LEU HG H 1 2.367 0.004 . 1 . . . . A 40 LEU HG . 34977 1 469 . 1 . 1 40 40 LEU HD11 H 1 1.568 0.005 . 2 . . . . A 40 LEU HD11 . 34977 1 470 . 1 . 1 40 40 LEU HD12 H 1 1.568 0.005 . 2 . . . . A 40 LEU HD12 . 34977 1 471 . 1 . 1 40 40 LEU HD13 H 1 1.568 0.005 . 2 . . . . A 40 LEU HD13 . 34977 1 472 . 1 . 1 40 40 LEU HD21 H 1 3.111 0.012 . 2 . . . . A 40 LEU HD21 . 34977 1 473 . 1 . 1 40 40 LEU HD22 H 1 3.111 0.012 . 2 . . . . A 40 LEU HD22 . 34977 1 474 . 1 . 1 40 40 LEU HD23 H 1 3.111 0.012 . 2 . . . . A 40 LEU HD23 . 34977 1 475 . 1 . 1 40 40 LEU C C 13 179.596 0.000 . 1 . . . . A 40 LEU C . 34977 1 476 . 1 . 1 40 40 LEU CA C 13 58.683 0.009 . 1 . . . . A 40 LEU CA . 34977 1 477 . 1 . 1 40 40 LEU CB C 13 44.591 0.104 . 1 . . . . A 40 LEU CB . 34977 1 478 . 1 . 1 40 40 LEU CG C 13 28.813 0.010 . 1 . . . . A 40 LEU CG . 34977 1 479 . 1 . 1 40 40 LEU CD1 C 13 23.787 0.000 . 2 . . . . A 40 LEU CD1 . 34977 1 480 . 1 . 1 40 40 LEU CD2 C 13 28.331 0.000 . 2 . . . . A 40 LEU CD2 . 34977 1 481 . 1 . 1 40 40 LEU N N 15 120.631 0.057 . 1 . . . . A 40 LEU N . 34977 1 482 . 1 . 1 41 41 ALA H H 1 9.873 0.026 . 1 . . . . A 41 ALA H . 34977 1 483 . 1 . 1 41 41 ALA HA H 1 3.412 0.009 . 1 . . . . A 41 ALA HA . 34977 1 484 . 1 . 1 41 41 ALA HB1 H 1 -0.166 0.004 . 1 . . . . A 41 ALA HB1 . 34977 1 485 . 1 . 1 41 41 ALA HB2 H 1 -0.166 0.004 . 1 . . . . A 41 ALA HB2 . 34977 1 486 . 1 . 1 41 41 ALA HB3 H 1 -0.166 0.004 . 1 . . . . A 41 ALA HB3 . 34977 1 487 . 1 . 1 41 41 ALA C C 13 180.438 0.000 . 1 . . . . A 41 ALA C . 34977 1 488 . 1 . 1 41 41 ALA CA C 13 55.301 0.041 . 1 . . . . A 41 ALA CA . 34977 1 489 . 1 . 1 41 41 ALA CB C 13 16.925 0.054 . 1 . . . . A 41 ALA CB . 34977 1 490 . 1 . 1 41 41 ALA N N 15 122.383 0.081 . 1 . . . . A 41 ALA N . 34977 1 491 . 1 . 1 42 42 GLU H H 1 8.553 0.014 . 1 . . . . A 42 GLU H . 34977 1 492 . 1 . 1 42 42 GLU HA H 1 3.835 0.006 . 1 . . . . A 42 GLU HA . 34977 1 493 . 1 . 1 42 42 GLU HB2 H 1 2.116 0.000 . 1 . . . . A 42 GLU HB2 . 34977 1 494 . 1 . 1 42 42 GLU HB3 H 1 2.116 0.000 . 1 . . . . A 42 GLU HB3 . 34977 1 495 . 1 . 1 42 42 GLU HG2 H 1 2.196 0.000 . 1 . . . . A 42 GLU HG2 . 34977 1 496 . 1 . 1 42 42 GLU C C 13 179.144 0.000 . 1 . . . . A 42 GLU C . 34977 1 497 . 1 . 1 42 42 GLU CA C 13 59.676 0.070 . 1 . . . . A 42 GLU CA . 34977 1 498 . 1 . 1 42 42 GLU CB C 13 29.138 0.000 . 1 . . . . A 42 GLU CB . 34977 1 499 . 1 . 1 42 42 GLU N N 15 121.744 0.213 . 1 . . . . A 42 GLU N . 34977 1 500 . 1 . 1 43 43 GLN H H 1 7.907 0.009 . 1 . . . . A 43 GLN H . 34977 1 501 . 1 . 1 43 43 GLN HA H 1 4.219 0.003 . 1 . . . . A 43 GLN HA . 34977 1 502 . 1 . 1 43 43 GLN HB2 H 1 2.453 0.002 . 2 . . . . A 43 GLN HB2 . 34977 1 503 . 1 . 1 43 43 GLN HB3 H 1 2.455 0.001 . 2 . . . . A 43 GLN HB3 . 34977 1 504 . 1 . 1 43 43 GLN HG2 H 1 2.464 0.002 . 2 . . . . A 43 GLN HG2 . 34977 1 505 . 1 . 1 43 43 GLN HG3 H 1 2.739 0.011 . 2 . . . . A 43 GLN HG3 . 34977 1 506 . 1 . 1 43 43 GLN HE21 H 1 7.391 0.018 . 1 . . . . A 43 GLN HE21 . 34977 1 507 . 1 . 1 43 43 GLN HE22 H 1 6.984 0.004 . 1 . . . . A 43 GLN HE22 . 34977 1 508 . 1 . 1 43 43 GLN C C 13 179.950 0.000 . 1 . . . . A 43 GLN C . 34977 1 509 . 1 . 1 43 43 GLN CA C 13 59.104 0.116 . 1 . . . . A 43 GLN CA . 34977 1 510 . 1 . 1 43 43 GLN CB C 13 29.602 0.083 . 1 . . . . A 43 GLN CB . 34977 1 511 . 1 . 1 43 43 GLN CG C 13 34.668 0.152 . 1 . . . . A 43 GLN CG . 34977 1 512 . 1 . 1 43 43 GLN N N 15 119.975 0.049 . 1 . . . . A 43 GLN N . 34977 1 513 . 1 . 1 43 43 GLN NE2 N 15 110.886 0.032 . 1 . . . . A 43 GLN NE2 . 34977 1 514 . 1 . 1 44 44 VAL H H 1 8.864 0.008 . 1 . . . . A 44 VAL H . 34977 1 515 . 1 . 1 44 44 VAL HA H 1 3.244 0.002 . 1 . . . . A 44 VAL HA . 34977 1 516 . 1 . 1 44 44 VAL HB H 1 1.837 0.005 . 1 . . . . A 44 VAL HB . 34977 1 517 . 1 . 1 44 44 VAL HG11 H 1 0.318 0.005 . 2 . . . . A 44 VAL HG11 . 34977 1 518 . 1 . 1 44 44 VAL HG12 H 1 0.318 0.005 . 2 . . . . A 44 VAL HG12 . 34977 1 519 . 1 . 1 44 44 VAL HG13 H 1 0.318 0.005 . 2 . . . . A 44 VAL HG13 . 34977 1 520 . 1 . 1 44 44 VAL HG21 H 1 0.638 0.007 . 2 . . . . A 44 VAL HG21 . 34977 1 521 . 1 . 1 44 44 VAL HG22 H 1 0.638 0.007 . 2 . . . . A 44 VAL HG22 . 34977 1 522 . 1 . 1 44 44 VAL HG23 H 1 0.638 0.007 . 2 . . . . A 44 VAL HG23 . 34977 1 523 . 1 . 1 44 44 VAL C C 13 175.968 0.000 . 1 . . . . A 44 VAL C . 34977 1 524 . 1 . 1 44 44 VAL CA C 13 66.663 0.056 . 1 . . . . A 44 VAL CA . 34977 1 525 . 1 . 1 44 44 VAL CB C 13 31.279 0.098 . 1 . . . . A 44 VAL CB . 34977 1 526 . 1 . 1 44 44 VAL CG1 C 13 21.675 0.050 . 2 . . . . A 44 VAL CG1 . 34977 1 527 . 1 . 1 44 44 VAL CG2 C 13 25.243 0.006 . 2 . . . . A 44 VAL CG2 . 34977 1 528 . 1 . 1 44 44 VAL N N 15 123.310 0.065 . 1 . . . . A 44 VAL N . 34977 1 529 . 1 . 1 45 45 TYR H H 1 7.647 0.010 . 1 . . . . A 45 TYR H . 34977 1 530 . 1 . 1 45 45 TYR HA H 1 3.664 0.004 . 1 . . . . A 45 TYR HA . 34977 1 531 . 1 . 1 45 45 TYR HB2 H 1 2.416 0.003 . 2 . . . . A 45 TYR HB2 . 34977 1 532 . 1 . 1 45 45 TYR HB3 H 1 2.702 0.003 . 2 . . . . A 45 TYR HB3 . 34977 1 533 . 1 . 1 45 45 TYR HD1 H 1 6.274 0.003 . 1 . . . . A 45 TYR HD1 . 34977 1 534 . 1 . 1 45 45 TYR HD2 H 1 6.274 0.003 . 1 . . . . A 45 TYR HD2 . 34977 1 535 . 1 . 1 45 45 TYR HE1 H 1 6.155 0.003 . 1 . . . . A 45 TYR HE1 . 34977 1 536 . 1 . 1 45 45 TYR HE2 H 1 6.155 0.003 . 1 . . . . A 45 TYR HE2 . 34977 1 537 . 1 . 1 45 45 TYR C C 13 177.276 0.000 . 1 . . . . A 45 TYR C . 34977 1 538 . 1 . 1 45 45 TYR CA C 13 62.437 0.080 . 1 . . . . A 45 TYR CA . 34977 1 539 . 1 . 1 45 45 TYR CB C 13 37.980 0.099 . 1 . . . . A 45 TYR CB . 34977 1 540 . 1 . 1 45 45 TYR CD1 C 13 132.337 0.000 . 1 . . . . A 45 TYR CD1 . 34977 1 541 . 1 . 1 45 45 TYR CD2 C 13 132.337 0.000 . 1 . . . . A 45 TYR CD2 . 34977 1 542 . 1 . 1 45 45 TYR CE1 C 13 117.577 0.000 . 1 . . . . A 45 TYR CE1 . 34977 1 543 . 1 . 1 45 45 TYR CE2 C 13 117.577 0.000 . 1 . . . . A 45 TYR CE2 . 34977 1 544 . 1 . 1 45 45 TYR N N 15 120.668 0.062 . 1 . . . . A 45 TYR N . 34977 1 545 . 1 . 1 46 46 ALA H H 1 7.869 0.010 . 1 . . . . A 46 ALA H . 34977 1 546 . 1 . 1 46 46 ALA HA H 1 3.984 0.006 . 1 . . . . A 46 ALA HA . 34977 1 547 . 1 . 1 46 46 ALA HB1 H 1 1.455 0.006 . 1 . . . . A 46 ALA HB1 . 34977 1 548 . 1 . 1 46 46 ALA HB2 H 1 1.455 0.006 . 1 . . . . A 46 ALA HB2 . 34977 1 549 . 1 . 1 46 46 ALA HB3 H 1 1.455 0.006 . 1 . . . . A 46 ALA HB3 . 34977 1 550 . 1 . 1 46 46 ALA C C 13 180.927 0.000 . 1 . . . . A 46 ALA C . 34977 1 551 . 1 . 1 46 46 ALA CA C 13 55.118 0.061 . 1 . . . . A 46 ALA CA . 34977 1 552 . 1 . 1 46 46 ALA CB C 13 18.382 0.093 . 1 . . . . A 46 ALA CB . 34977 1 553 . 1 . 1 46 46 ALA N N 15 119.389 0.121 . 1 . . . . A 46 ALA N . 34977 1 554 . 1 . 1 47 47 THR H H 1 8.140 0.013 . 1 . . . . A 47 THR H . 34977 1 555 . 1 . 1 47 47 THR HA H 1 3.895 0.005 . 1 . . . . A 47 THR HA . 34977 1 556 . 1 . 1 47 47 THR HB H 1 4.024 0.008 . 1 . . . . A 47 THR HB . 34977 1 557 . 1 . 1 47 47 THR HG21 H 1 1.111 0.004 . 1 . . . . A 47 THR HG21 . 34977 1 558 . 1 . 1 47 47 THR HG22 H 1 1.111 0.004 . 1 . . . . A 47 THR HG22 . 34977 1 559 . 1 . 1 47 47 THR HG23 H 1 1.111 0.004 . 1 . . . . A 47 THR HG23 . 34977 1 560 . 1 . 1 47 47 THR C C 13 175.571 0.000 . 1 . . . . A 47 THR C . 34977 1 561 . 1 . 1 47 47 THR CA C 13 67.203 0.147 . 1 . . . . A 47 THR CA . 34977 1 562 . 1 . 1 47 47 THR CB C 13 68.133 0.053 . 1 . . . . A 47 THR CB . 34977 1 563 . 1 . 1 47 47 THR CG2 C 13 22.198 0.021 . 1 . . . . A 47 THR CG2 . 34977 1 564 . 1 . 1 47 47 THR N N 15 116.203 0.043 . 1 . . . . A 47 THR N . 34977 1 565 . 1 . 1 48 48 TRP H H 1 8.527 0.009 . 1 . . . . A 48 TRP H . 34977 1 566 . 1 . 1 48 48 TRP HA H 1 4.351 0.004 . 1 . . . . A 48 TRP HA . 34977 1 567 . 1 . 1 48 48 TRP HB2 H 1 3.089 0.007 . 2 . . . . A 48 TRP HB2 . 34977 1 568 . 1 . 1 48 48 TRP HB3 H 1 3.092 0.007 . 2 . . . . A 48 TRP HB3 . 34977 1 569 . 1 . 1 48 48 TRP HE3 H 1 7.211 0.003 . 1 . . . . A 48 TRP HE3 . 34977 1 570 . 1 . 1 48 48 TRP C C 13 176.627 0.000 . 1 . . . . A 48 TRP C . 34977 1 571 . 1 . 1 48 48 TRP CA C 13 60.155 0.086 . 1 . . . . A 48 TRP CA . 34977 1 572 . 1 . 1 48 48 TRP CB C 13 29.338 0.023 . 1 . . . . A 48 TRP CB . 34977 1 573 . 1 . 1 48 48 TRP N N 15 123.084 0.092 . 1 . . . . A 48 TRP N . 34977 1 574 . 1 . 1 49 49 GLN H H 1 7.765 0.009 . 1 . . . . A 49 GLN H . 34977 1 575 . 1 . 1 49 49 GLN HA H 1 3.457 0.002 . 1 . . . . A 49 GLN HA . 34977 1 576 . 1 . 1 49 49 GLN HB2 H 1 1.835 0.002 . 2 . . . . A 49 GLN HB2 . 34977 1 577 . 1 . 1 49 49 GLN HB3 H 1 1.837 0.000 . 2 . . . . A 49 GLN HB3 . 34977 1 578 . 1 . 1 49 49 GLN HG2 H 1 1.894 0.004 . 2 . . . . A 49 GLN HG2 . 34977 1 579 . 1 . 1 49 49 GLN HG3 H 1 2.045 0.003 . 2 . . . . A 49 GLN HG3 . 34977 1 580 . 1 . 1 49 49 GLN HE21 H 1 6.580 0.002 . 1 . . . . A 49 GLN HE21 . 34977 1 581 . 1 . 1 49 49 GLN HE22 H 1 5.963 0.000 . 1 . . . . A 49 GLN HE22 . 34977 1 582 . 1 . 1 49 49 GLN C C 13 178.960 0.000 . 1 . . . . A 49 GLN C . 34977 1 583 . 1 . 1 49 49 GLN CA C 13 58.705 0.071 . 1 . . . . A 49 GLN CA . 34977 1 584 . 1 . 1 49 49 GLN CB C 13 27.978 0.000 . 1 . . . . A 49 GLN CB . 34977 1 585 . 1 . 1 49 49 GLN CG C 13 33.468 0.041 . 1 . . . . A 49 GLN CG . 34977 1 586 . 1 . 1 49 49 GLN N N 15 113.878 0.055 . 1 . . . . A 49 GLN N . 34977 1 587 . 1 . 1 49 49 GLN NE2 N 15 110.661 0.043 . 1 . . . . A 49 GLN NE2 . 34977 1 588 . 1 . 1 50 50 GLU H H 1 7.544 0.008 . 1 . . . . A 50 GLU H . 34977 1 589 . 1 . 1 50 50 GLU HA H 1 3.879 0.006 . 1 . . . . A 50 GLU HA . 34977 1 590 . 1 . 1 50 50 GLU HB2 H 1 2.043 0.004 . 2 . . . . A 50 GLU HB2 . 34977 1 591 . 1 . 1 50 50 GLU HB3 H 1 2.091 0.000 . 2 . . . . A 50 GLU HB3 . 34977 1 592 . 1 . 1 50 50 GLU HG2 H 1 1.849 0.000 . 1 . . . . A 50 GLU HG2 . 34977 1 593 . 1 . 1 50 50 GLU HG3 H 1 1.849 0.000 . 1 . . . . A 50 GLU HG3 . 34977 1 594 . 1 . 1 50 50 GLU C C 13 178.508 0.000 . 1 . . . . A 50 GLU C . 34977 1 595 . 1 . 1 50 50 GLU CA C 13 59.339 0.054 . 1 . . . . A 50 GLU CA . 34977 1 596 . 1 . 1 50 50 GLU CB C 13 29.419 0.072 . 1 . . . . A 50 GLU CB . 34977 1 597 . 1 . 1 50 50 GLU CG C 13 36.004 0.000 . 1 . . . . A 50 GLU CG . 34977 1 598 . 1 . 1 50 50 GLU N N 15 120.053 0.020 . 1 . . . . A 50 GLU N . 34977 1 599 . 1 . 1 51 51 LEU H H 1 8.010 0.011 . 1 . . . . A 51 LEU H . 34977 1 600 . 1 . 1 51 51 LEU HA H 1 3.902 0.011 . 1 . . . . A 51 LEU HA . 34977 1 601 . 1 . 1 51 51 LEU HB2 H 1 1.397 0.002 . 2 . . . . A 51 LEU HB2 . 34977 1 602 . 1 . 1 51 51 LEU HB3 H 1 1.718 0.005 . 2 . . . . A 51 LEU HB3 . 34977 1 603 . 1 . 1 51 51 LEU HD11 H 1 0.853 0.004 . 2 . . . . A 51 LEU HD11 . 34977 1 604 . 1 . 1 51 51 LEU HD12 H 1 0.853 0.004 . 2 . . . . A 51 LEU HD12 . 34977 1 605 . 1 . 1 51 51 LEU HD13 H 1 0.853 0.004 . 2 . . . . A 51 LEU HD13 . 34977 1 606 . 1 . 1 51 51 LEU HD21 H 1 0.540 0.003 . 2 . . . . A 51 LEU HD21 . 34977 1 607 . 1 . 1 51 51 LEU HD22 H 1 0.540 0.003 . 2 . . . . A 51 LEU HD22 . 34977 1 608 . 1 . 1 51 51 LEU HD23 H 1 0.540 0.003 . 2 . . . . A 51 LEU HD23 . 34977 1 609 . 1 . 1 51 51 LEU C C 13 178.932 0.000 . 1 . . . . A 51 LEU C . 34977 1 610 . 1 . 1 51 51 LEU CA C 13 57.905 0.049 . 1 . . . . A 51 LEU CA . 34977 1 611 . 1 . 1 51 51 LEU CB C 13 41.867 0.050 . 1 . . . . A 51 LEU CB . 34977 1 612 . 1 . 1 51 51 LEU CD1 C 13 26.892 0.023 . 2 . . . . A 51 LEU CD1 . 34977 1 613 . 1 . 1 51 51 LEU CD2 C 13 26.911 0.053 . 2 . . . . A 51 LEU CD2 . 34977 1 614 . 1 . 1 51 51 LEU N N 15 120.804 0.087 . 1 . . . . A 51 LEU N . 34977 1 615 . 1 . 1 52 52 LEU H H 1 7.631 0.007 . 1 . . . . A 52 LEU H . 34977 1 616 . 1 . 1 52 52 LEU HA H 1 3.777 0.006 . 1 . . . . A 52 LEU HA . 34977 1 617 . 1 . 1 52 52 LEU HB2 H 1 1.240 0.010 . 2 . . . . A 52 LEU HB2 . 34977 1 618 . 1 . 1 52 52 LEU HB3 H 1 1.100 0.006 . 2 . . . . A 52 LEU HB3 . 34977 1 619 . 1 . 1 52 52 LEU HG H 1 0.731 0.000 . 1 . . . . A 52 LEU HG . 34977 1 620 . 1 . 1 52 52 LEU HD11 H 1 0.380 0.012 . 2 . . . . A 52 LEU HD11 . 34977 1 621 . 1 . 1 52 52 LEU HD12 H 1 0.380 0.012 . 2 . . . . A 52 LEU HD12 . 34977 1 622 . 1 . 1 52 52 LEU HD13 H 1 0.380 0.012 . 2 . . . . A 52 LEU HD13 . 34977 1 623 . 1 . 1 52 52 LEU HD21 H 1 0.342 0.021 . 2 . . . . A 52 LEU HD21 . 34977 1 624 . 1 . 1 52 52 LEU HD22 H 1 0.342 0.021 . 2 . . . . A 52 LEU HD22 . 34977 1 625 . 1 . 1 52 52 LEU HD23 H 1 0.342 0.021 . 2 . . . . A 52 LEU HD23 . 34977 1 626 . 1 . 1 52 52 LEU C C 13 180.160 0.000 . 1 . . . . A 52 LEU C . 34977 1 627 . 1 . 1 52 52 LEU CA C 13 56.956 0.107 . 1 . . . . A 52 LEU CA . 34977 1 628 . 1 . 1 52 52 LEU CB C 13 41.895 0.085 . 1 . . . . A 52 LEU CB . 34977 1 629 . 1 . 1 52 52 LEU CD1 C 13 24.598 0.000 . 2 . . . . A 52 LEU CD1 . 34977 1 630 . 1 . 1 52 52 LEU CD2 C 13 22.828 0.000 . 2 . . . . A 52 LEU CD2 . 34977 1 631 . 1 . 1 52 52 LEU N N 15 117.550 0.037 . 1 . . . . A 52 LEU N . 34977 1 632 . 1 . 1 53 53 LYS H H 1 7.733 0.008 . 1 . . . . A 53 LYS H . 34977 1 633 . 1 . 1 53 53 LYS HA H 1 3.961 0.010 . 1 . . . . A 53 LYS HA . 34977 1 634 . 1 . 1 53 53 LYS HB2 H 1 1.777 0.003 . 1 . . . . A 53 LYS HB2 . 34977 1 635 . 1 . 1 53 53 LYS HB3 H 1 1.777 0.003 . 1 . . . . A 53 LYS HB3 . 34977 1 636 . 1 . 1 53 53 LYS HG2 H 1 1.400 0.000 . 1 . . . . A 53 LYS HG2 . 34977 1 637 . 1 . 1 53 53 LYS HG3 H 1 1.400 0.000 . 1 . . . . A 53 LYS HG3 . 34977 1 638 . 1 . 1 53 53 LYS HD2 H 1 1.563 0.000 . 1 . . . . A 53 LYS HD2 . 34977 1 639 . 1 . 1 53 53 LYS HD3 H 1 1.563 0.000 . 1 . . . . A 53 LYS HD3 . 34977 1 640 . 1 . 1 53 53 LYS HE2 H 1 2.837 0.000 . 1 . . . . A 53 LYS HE2 . 34977 1 641 . 1 . 1 53 53 LYS HE3 H 1 2.837 0.000 . 1 . . . . A 53 LYS HE3 . 34977 1 642 . 1 . 1 53 53 LYS C C 13 177.926 0.000 . 1 . . . . A 53 LYS C . 34977 1 643 . 1 . 1 53 53 LYS CA C 13 58.732 0.081 . 1 . . . . A 53 LYS CA . 34977 1 644 . 1 . 1 53 53 LYS CB C 13 32.755 0.097 . 1 . . . . A 53 LYS CB . 34977 1 645 . 1 . 1 53 53 LYS CG C 13 24.845 0.000 . 1 . . . . A 53 LYS CG . 34977 1 646 . 1 . 1 53 53 LYS CD C 13 29.340 0.000 . 1 . . . . A 53 LYS CD . 34977 1 647 . 1 . 1 53 53 LYS CE C 13 42.028 0.000 . 1 . . . . A 53 LYS CE . 34977 1 648 . 1 . 1 53 53 LYS N N 15 119.557 0.034 . 1 . . . . A 53 LYS N . 34977 1 649 . 1 . 1 54 54 ASN H H 1 7.891 0.008 . 1 . . . . A 54 ASN H . 34977 1 650 . 1 . 1 54 54 ASN HA H 1 4.639 0.003 . 1 . . . . A 54 ASN HA . 34977 1 651 . 1 . 1 54 54 ASN HB2 H 1 2.811 0.003 . 2 . . . . A 54 ASN HB2 . 34977 1 652 . 1 . 1 54 54 ASN HB3 H 1 2.908 0.005 . 2 . . . . A 54 ASN HB3 . 34977 1 653 . 1 . 1 54 54 ASN HD21 H 1 7.614 0.002 . 1 . . . . A 54 ASN HD21 . 34977 1 654 . 1 . 1 54 54 ASN HD22 H 1 6.626 0.005 . 1 . . . . A 54 ASN HD22 . 34977 1 655 . 1 . 1 54 54 ASN C C 13 176.303 0.000 . 1 . . . . A 54 ASN C . 34977 1 656 . 1 . 1 54 54 ASN CA C 13 53.225 0.095 . 1 . . . . A 54 ASN CA . 34977 1 657 . 1 . 1 54 54 ASN CB C 13 38.932 0.013 . 1 . . . . A 54 ASN CB . 34977 1 658 . 1 . 1 54 54 ASN N N 15 115.187 0.035 . 1 . . . . A 54 ASN N . 34977 1 659 . 1 . 1 54 54 ASN ND2 N 15 111.026 0.061 . 1 . . . . A 54 ASN ND2 . 34977 1 660 . 1 . 1 55 55 GLY H H 1 7.740 0.010 . 1 . . . . A 55 GLY H . 34977 1 661 . 1 . 1 55 55 GLY HA2 H 1 3.866 0.008 . 2 . . . . A 55 GLY HA2 . 34977 1 662 . 1 . 1 55 55 GLY HA3 H 1 4.033 0.010 . 2 . . . . A 55 GLY HA3 . 34977 1 663 . 1 . 1 55 55 GLY C C 13 174.781 0.000 . 1 . . . . A 55 GLY C . 34977 1 664 . 1 . 1 55 55 GLY CA C 13 45.977 0.070 . 1 . . . . A 55 GLY CA . 34977 1 665 . 1 . 1 55 55 GLY N N 15 107.531 0.022 . 1 . . . . A 55 GLY N . 34977 1 666 . 1 . 1 56 56 SER H H 1 8.282 0.007 . 1 . . . . A 56 SER H . 34977 1 667 . 1 . 1 56 56 SER HA H 1 4.276 0.003 . 1 . . . . A 56 SER HA . 34977 1 668 . 1 . 1 56 56 SER HB2 H 1 3.845 0.003 . 2 . . . . A 56 SER HB2 . 34977 1 669 . 1 . 1 56 56 SER HB3 H 1 3.849 0.009 . 2 . . . . A 56 SER HB3 . 34977 1 670 . 1 . 1 56 56 SER C C 13 174.225 0.000 . 1 . . . . A 56 SER C . 34977 1 671 . 1 . 1 56 56 SER CA C 13 60.240 0.070 . 1 . . . . A 56 SER CA . 34977 1 672 . 1 . 1 56 56 SER CB C 13 63.787 0.054 . 1 . . . . A 56 SER CB . 34977 1 673 . 1 . 1 56 56 SER N N 15 115.648 0.023 . 1 . . . . A 56 SER N . 34977 1 674 . 1 . 1 57 57 VAL H H 1 7.524 0.010 . 1 . . . . A 57 VAL H . 34977 1 675 . 1 . 1 57 57 VAL HA H 1 4.161 0.004 . 1 . . . . A 57 VAL HA . 34977 1 676 . 1 . 1 57 57 VAL HB H 1 1.826 0.002 . 1 . . . . A 57 VAL HB . 34977 1 677 . 1 . 1 57 57 VAL HG11 H 1 0.718 0.004 . 2 . . . . A 57 VAL HG11 . 34977 1 678 . 1 . 1 57 57 VAL HG12 H 1 0.718 0.004 . 2 . . . . A 57 VAL HG12 . 34977 1 679 . 1 . 1 57 57 VAL HG13 H 1 0.718 0.004 . 2 . . . . A 57 VAL HG13 . 34977 1 680 . 1 . 1 57 57 VAL HG21 H 1 0.837 0.006 . 2 . . . . A 57 VAL HG21 . 34977 1 681 . 1 . 1 57 57 VAL HG22 H 1 0.837 0.006 . 2 . . . . A 57 VAL HG22 . 34977 1 682 . 1 . 1 57 57 VAL HG23 H 1 0.837 0.006 . 2 . . . . A 57 VAL HG23 . 34977 1 683 . 1 . 1 57 57 VAL CA C 13 61.340 0.030 . 1 . . . . A 57 VAL CA . 34977 1 684 . 1 . 1 57 57 VAL CB C 13 33.794 0.022 . 1 . . . . A 57 VAL CB . 34977 1 685 . 1 . 1 57 57 VAL CG1 C 13 20.757 0.048 . 2 . . . . A 57 VAL CG1 . 34977 1 686 . 1 . 1 57 57 VAL CG2 C 13 21.866 0.007 . 2 . . . . A 57 VAL CG2 . 34977 1 687 . 1 . 1 57 57 VAL N N 15 116.564 0.039 . 1 . . . . A 57 VAL N . 34977 1 688 . 1 . 1 58 58 SER H H 1 8.522 0.000 . 1 . . . . A 58 SER H . 34977 1 689 . 1 . 1 58 58 SER HA H 1 4.656 0.001 . 1 . . . . A 58 SER HA . 34977 1 690 . 1 . 1 59 59 PRO HA H 1 4.541 0.005 . 1 . . . . A 59 PRO HA . 34977 1 691 . 1 . 1 59 59 PRO HB2 H 1 2.211 0.002 . 2 . . . . A 59 PRO HB2 . 34977 1 692 . 1 . 1 59 59 PRO HB3 H 1 1.973 0.005 . 2 . . . . A 59 PRO HB3 . 34977 1 693 . 1 . 1 59 59 PRO HG2 H 1 1.842 0.000 . 2 . . . . A 59 PRO HG2 . 34977 1 694 . 1 . 1 59 59 PRO HG3 H 1 1.892 0.000 . 2 . . . . A 59 PRO HG3 . 34977 1 695 . 1 . 1 59 59 PRO HD2 H 1 3.499 0.004 . 2 . . . . A 59 PRO HD2 . 34977 1 696 . 1 . 1 59 59 PRO HD3 H 1 3.591 0.005 . 2 . . . . A 59 PRO HD3 . 34977 1 697 . 1 . 1 59 59 PRO C C 13 176.127 0.000 . 1 . . . . A 59 PRO C . 34977 1 698 . 1 . 1 59 59 PRO CA C 13 62.566 0.105 . 1 . . . . A 59 PRO CA . 34977 1 699 . 1 . 1 59 59 PRO CB C 13 32.035 0.035 . 1 . . . . A 59 PRO CB . 34977 1 700 . 1 . 1 59 59 PRO CG C 13 27.038 0.062 . 1 . . . . A 59 PRO CG . 34977 1 701 . 1 . 1 59 59 PRO CD C 13 50.341 0.038 . 1 . . . . A 59 PRO CD . 34977 1 702 . 1 . 1 60 60 SER H H 1 8.298 0.008 . 1 . . . . A 60 SER H . 34977 1 703 . 1 . 1 60 60 SER HA H 1 4.662 0.006 . 1 . . . . A 60 SER HA . 34977 1 704 . 1 . 1 60 60 SER HB2 H 1 3.962 0.010 . 2 . . . . A 60 SER HB2 . 34977 1 705 . 1 . 1 60 60 SER HB3 H 1 4.135 0.005 . 2 . . . . A 60 SER HB3 . 34977 1 706 . 1 . 1 60 60 SER CA C 13 56.214 0.076 . 1 . . . . A 60 SER CA . 34977 1 707 . 1 . 1 60 60 SER CB C 13 62.983 0.166 . 1 . . . . A 60 SER CB . 34977 1 708 . 1 . 1 60 60 SER N N 15 116.855 0.043 . 1 . . . . A 60 SER N . 34977 1 709 . 1 . 1 61 61 PRO HG2 H 1 1.841 0.001 . 2 . . . . A 61 PRO HG2 . 34977 1 710 . 1 . 1 61 61 PRO HG3 H 1 1.886 0.005 . 2 . . . . A 61 PRO HG3 . 34977 1 711 . 1 . 1 61 61 PRO C C 13 179.133 0.000 . 1 . . . . A 61 PRO C . 34977 1 712 . 1 . 1 61 61 PRO CA C 13 65.996 0.000 . 1 . . . . A 61 PRO CA . 34977 1 713 . 1 . 1 61 61 PRO CB C 13 32.210 0.000 . 1 . . . . A 61 PRO CB . 34977 1 714 . 1 . 1 61 61 PRO CG C 13 26.943 0.020 . 1 . . . . A 61 PRO CG . 34977 1 715 . 1 . 1 62 62 GLU H H 1 8.686 0.008 . 1 . . . . A 62 GLU H . 34977 1 716 . 1 . 1 62 62 GLU HA H 1 4.069 0.002 . 1 . . . . A 62 GLU HA . 34977 1 717 . 1 . 1 62 62 GLU HB2 H 1 1.935 0.010 . 2 . . . . A 62 GLU HB2 . 34977 1 718 . 1 . 1 62 62 GLU HB3 H 1 2.024 0.006 . 2 . . . . A 62 GLU HB3 . 34977 1 719 . 1 . 1 62 62 GLU HG2 H 1 2.313 0.000 . 1 . . . . A 62 GLU HG2 . 34977 1 720 . 1 . 1 62 62 GLU HG3 H 1 2.313 0.000 . 1 . . . . A 62 GLU HG3 . 34977 1 721 . 1 . 1 62 62 GLU C C 13 179.180 0.000 . 1 . . . . A 62 GLU C . 34977 1 722 . 1 . 1 62 62 GLU CA C 13 59.939 0.063 . 1 . . . . A 62 GLU CA . 34977 1 723 . 1 . 1 62 62 GLU CB C 13 29.106 0.077 . 1 . . . . A 62 GLU CB . 34977 1 724 . 1 . 1 62 62 GLU CG C 13 36.997 0.000 . 1 . . . . A 62 GLU CG . 34977 1 725 . 1 . 1 62 62 GLU N N 15 117.066 0.019 . 1 . . . . A 62 GLU N . 34977 1 726 . 1 . 1 63 63 LEU H H 1 7.705 0.007 . 1 . . . . A 63 LEU H . 34977 1 727 . 1 . 1 63 63 LEU HA H 1 4.205 0.006 . 1 . . . . A 63 LEU HA . 34977 1 728 . 1 . 1 63 63 LEU HB2 H 1 1.578 0.003 . 2 . . . . A 63 LEU HB2 . 34977 1 729 . 1 . 1 63 63 LEU HB3 H 1 1.707 0.001 . 2 . . . . A 63 LEU HB3 . 34977 1 730 . 1 . 1 63 63 LEU HG H 1 1.559 0.005 . 1 . . . . A 63 LEU HG . 34977 1 731 . 1 . 1 63 63 LEU HD11 H 1 0.842 0.006 . 2 . . . . A 63 LEU HD11 . 34977 1 732 . 1 . 1 63 63 LEU HD12 H 1 0.842 0.006 . 2 . . . . A 63 LEU HD12 . 34977 1 733 . 1 . 1 63 63 LEU HD13 H 1 0.842 0.006 . 2 . . . . A 63 LEU HD13 . 34977 1 734 . 1 . 1 63 63 LEU HD21 H 1 0.906 0.003 . 2 . . . . A 63 LEU HD21 . 34977 1 735 . 1 . 1 63 63 LEU HD22 H 1 0.906 0.003 . 2 . . . . A 63 LEU HD22 . 34977 1 736 . 1 . 1 63 63 LEU HD23 H 1 0.906 0.003 . 2 . . . . A 63 LEU HD23 . 34977 1 737 . 1 . 1 63 63 LEU C C 13 178.811 0.000 . 1 . . . . A 63 LEU C . 34977 1 738 . 1 . 1 63 63 LEU CA C 13 57.292 0.084 . 1 . . . . A 63 LEU CA . 34977 1 739 . 1 . 1 63 63 LEU CB C 13 42.020 0.093 . 1 . . . . A 63 LEU CB . 34977 1 740 . 1 . 1 63 63 LEU CG C 13 27.383 0.000 . 1 . . . . A 63 LEU CG . 34977 1 741 . 1 . 1 63 63 LEU CD1 C 13 24.558 0.008 . 2 . . . . A 63 LEU CD1 . 34977 1 742 . 1 . 1 63 63 LEU CD2 C 13 24.243 0.034 . 2 . . . . A 63 LEU CD2 . 34977 1 743 . 1 . 1 63 63 LEU N N 15 121.867 0.032 . 1 . . . . A 63 LEU N . 34977 1 744 . 1 . 1 64 64 ARG H H 1 8.497 0.011 . 1 . . . . A 64 ARG H . 34977 1 745 . 1 . 1 64 64 ARG HA H 1 3.868 0.006 . 1 . . . . A 64 ARG HA . 34977 1 746 . 1 . 1 64 64 ARG HB2 H 1 1.903 0.018 . 2 . . . . A 64 ARG HB2 . 34977 1 747 . 1 . 1 64 64 ARG HB3 H 1 1.982 0.000 . 2 . . . . A 64 ARG HB3 . 34977 1 748 . 1 . 1 64 64 ARG HG2 H 1 1.570 0.000 . 2 . . . . A 64 ARG HG2 . 34977 1 749 . 1 . 1 64 64 ARG HG3 H 1 1.722 0.000 . 2 . . . . A 64 ARG HG3 . 34977 1 750 . 1 . 1 64 64 ARG C C 13 178.687 0.000 . 1 . . . . A 64 ARG C . 34977 1 751 . 1 . 1 64 64 ARG CA C 13 60.709 0.097 . 1 . . . . A 64 ARG CA . 34977 1 752 . 1 . 1 64 64 ARG CB C 13 30.626 0.149 . 1 . . . . A 64 ARG CB . 34977 1 753 . 1 . 1 64 64 ARG N N 15 118.894 0.030 . 1 . . . . A 64 ARG N . 34977 1 754 . 1 . 1 65 65 GLU H H 1 8.003 0.011 . 1 . . . . A 65 GLU H . 34977 1 755 . 1 . 1 65 65 GLU HA H 1 4.312 0.006 . 1 . . . . A 65 GLU HA . 34977 1 756 . 1 . 1 65 65 GLU HB2 H 1 2.074 0.000 . 1 . . . . A 65 GLU HB2 . 34977 1 757 . 1 . 1 65 65 GLU HB3 H 1 2.074 0.000 . 1 . . . . A 65 GLU HB3 . 34977 1 758 . 1 . 1 65 65 GLU HG2 H 1 2.329 0.003 . 2 . . . . A 65 GLU HG2 . 34977 1 759 . 1 . 1 65 65 GLU HG3 H 1 2.436 0.016 . 2 . . . . A 65 GLU HG3 . 34977 1 760 . 1 . 1 65 65 GLU C C 13 178.559 0.000 . 1 . . . . A 65 GLU C . 34977 1 761 . 1 . 1 65 65 GLU CA C 13 58.491 0.061 . 1 . . . . A 65 GLU CA . 34977 1 762 . 1 . 1 65 65 GLU CB C 13 29.038 0.019 . 1 . . . . A 65 GLU CB . 34977 1 763 . 1 . 1 65 65 GLU CG C 13 35.787 0.098 . 1 . . . . A 65 GLU CG . 34977 1 764 . 1 . 1 65 65 GLU N N 15 117.938 0.038 . 1 . . . . A 65 GLU N . 34977 1 765 . 1 . 1 66 66 LYS H H 1 7.932 0.009 . 1 . . . . A 66 LYS H . 34977 1 766 . 1 . 1 66 66 LYS HA H 1 4.118 0.008 . 1 . . . . A 66 LYS HA . 34977 1 767 . 1 . 1 66 66 LYS HB2 H 1 1.997 0.010 . 2 . . . . A 66 LYS HB2 . 34977 1 768 . 1 . 1 66 66 LYS HB3 H 1 1.935 0.019 . 2 . . . . A 66 LYS HB3 . 34977 1 769 . 1 . 1 66 66 LYS HG2 H 1 1.356 0.005 . 2 . . . . A 66 LYS HG2 . 34977 1 770 . 1 . 1 66 66 LYS HG3 H 1 1.606 0.007 . 2 . . . . A 66 LYS HG3 . 34977 1 771 . 1 . 1 66 66 LYS HD2 H 1 1.685 0.007 . 1 . . . . A 66 LYS HD2 . 34977 1 772 . 1 . 1 66 66 LYS HD3 H 1 1.685 0.007 . 1 . . . . A 66 LYS HD3 . 34977 1 773 . 1 . 1 66 66 LYS HE2 H 1 2.953 0.006 . 1 . . . . A 66 LYS HE2 . 34977 1 774 . 1 . 1 66 66 LYS HE3 H 1 2.953 0.007 . 1 . . . . A 66 LYS HE3 . 34977 1 775 . 1 . 1 66 66 LYS C C 13 179.074 0.000 . 1 . . . . A 66 LYS C . 34977 1 776 . 1 . 1 66 66 LYS CA C 13 59.554 0.055 . 1 . . . . A 66 LYS CA . 34977 1 777 . 1 . 1 66 66 LYS CB C 13 32.868 0.075 . 1 . . . . A 66 LYS CB . 34977 1 778 . 1 . 1 66 66 LYS CG C 13 25.196 0.021 . 1 . . . . A 66 LYS CG . 34977 1 779 . 1 . 1 66 66 LYS CD C 13 29.758 0.000 . 1 . . . . A 66 LYS CD . 34977 1 780 . 1 . 1 66 66 LYS CE C 13 42.093 0.000 . 1 . . . . A 66 LYS CE . 34977 1 781 . 1 . 1 66 66 LYS N N 15 121.428 0.044 . 1 . . . . A 66 LYS N . 34977 1 782 . 1 . 1 67 67 PHE H H 1 8.622 0.007 . 1 . . . . A 67 PHE H . 34977 1 783 . 1 . 1 67 67 PHE HA H 1 4.014 0.004 . 1 . . . . A 67 PHE HA . 34977 1 784 . 1 . 1 67 67 PHE HB2 H 1 2.914 0.005 . 2 . . . . A 67 PHE HB2 . 34977 1 785 . 1 . 1 67 67 PHE HB3 H 1 3.012 0.006 . 2 . . . . A 67 PHE HB3 . 34977 1 786 . 1 . 1 67 67 PHE HD1 H 1 6.683 0.013 . 1 . . . . A 67 PHE HD1 . 34977 1 787 . 1 . 1 67 67 PHE HD2 H 1 6.683 0.013 . 1 . . . . A 67 PHE HD2 . 34977 1 788 . 1 . 1 67 67 PHE C C 13 176.087 0.000 . 1 . . . . A 67 PHE C . 34977 1 789 . 1 . 1 67 67 PHE CA C 13 61.904 0.083 . 1 . . . . A 67 PHE CA . 34977 1 790 . 1 . 1 67 67 PHE CB C 13 39.497 0.094 . 1 . . . . A 67 PHE CB . 34977 1 791 . 1 . 1 67 67 PHE CD1 C 13 130.720 0.000 . 1 . . . . A 67 PHE CD1 . 34977 1 792 . 1 . 1 67 67 PHE CD2 C 13 130.720 0.000 . 1 . . . . A 67 PHE CD2 . 34977 1 793 . 1 . 1 67 67 PHE N N 15 118.584 0.030 . 1 . . . . A 67 PHE N . 34977 1 794 . 1 . 1 68 68 ARG H H 1 8.248 0.004 . 1 . . . . A 68 ARG H . 34977 1 795 . 1 . 1 68 68 ARG HA H 1 3.597 0.002 . 1 . . . . A 68 ARG HA . 34977 1 796 . 1 . 1 68 68 ARG HB2 H 1 2.071 0.002 . 2 . . . . A 68 ARG HB2 . 34977 1 797 . 1 . 1 68 68 ARG HB3 H 1 1.979 0.005 . 2 . . . . A 68 ARG HB3 . 34977 1 798 . 1 . 1 68 68 ARG CA C 13 59.909 0.035 . 1 . . . . A 68 ARG CA . 34977 1 799 . 1 . 1 68 68 ARG CB C 13 29.956 0.039 . 1 . . . . A 68 ARG CB . 34977 1 800 . 1 . 1 68 68 ARG N N 15 118.501 0.051 . 1 . . . . A 68 ARG N . 34977 1 801 . 1 . 1 69 69 ALA H H 1 7.869 0.005 . 1 . . . . A 69 ALA H . 34977 1 802 . 1 . 1 69 69 ALA HA H 1 4.119 0.003 . 1 . . . . A 69 ALA HA . 34977 1 803 . 1 . 1 69 69 ALA HB1 H 1 1.551 0.003 . 1 . . . . A 69 ALA HB1 . 34977 1 804 . 1 . 1 69 69 ALA HB2 H 1 1.551 0.003 . 1 . . . . A 69 ALA HB2 . 34977 1 805 . 1 . 1 69 69 ALA HB3 H 1 1.551 0.003 . 1 . . . . A 69 ALA HB3 . 34977 1 806 . 1 . 1 69 69 ALA C C 13 180.936 0.000 . 1 . . . . A 69 ALA C . 34977 1 807 . 1 . 1 69 69 ALA CA C 13 55.304 0.086 . 1 . . . . A 69 ALA CA . 34977 1 808 . 1 . 1 69 69 ALA CB C 13 18.285 0.084 . 1 . . . . A 69 ALA CB . 34977 1 809 . 1 . 1 69 69 ALA N N 15 119.676 0.028 . 1 . . . . A 69 ALA N . 34977 1 810 . 1 . 1 70 70 LEU H H 1 7.709 0.009 . 1 . . . . A 70 LEU H . 34977 1 811 . 1 . 1 70 70 LEU HA H 1 4.247 0.005 . 1 . . . . A 70 LEU HA . 34977 1 812 . 1 . 1 70 70 LEU HB2 H 1 1.343 0.011 . 2 . . . . A 70 LEU HB2 . 34977 1 813 . 1 . 1 70 70 LEU HB3 H 1 1.752 0.009 . 2 . . . . A 70 LEU HB3 . 34977 1 814 . 1 . 1 70 70 LEU HD11 H 1 0.982 0.003 . 2 . . . . A 70 LEU HD11 . 34977 1 815 . 1 . 1 70 70 LEU HD12 H 1 0.982 0.003 . 2 . . . . A 70 LEU HD12 . 34977 1 816 . 1 . 1 70 70 LEU HD13 H 1 0.982 0.003 . 2 . . . . A 70 LEU HD13 . 34977 1 817 . 1 . 1 70 70 LEU HD21 H 1 0.907 0.003 . 2 . . . . A 70 LEU HD21 . 34977 1 818 . 1 . 1 70 70 LEU HD22 H 1 0.907 0.003 . 2 . . . . A 70 LEU HD22 . 34977 1 819 . 1 . 1 70 70 LEU HD23 H 1 0.907 0.003 . 2 . . . . A 70 LEU HD23 . 34977 1 820 . 1 . 1 70 70 LEU C C 13 178.844 0.000 . 1 . . . . A 70 LEU C . 34977 1 821 . 1 . 1 70 70 LEU CA C 13 58.028 0.058 . 1 . . . . A 70 LEU CA . 34977 1 822 . 1 . 1 70 70 LEU CB C 13 43.116 0.063 . 1 . . . . A 70 LEU CB . 34977 1 823 . 1 . 1 70 70 LEU CD1 C 13 23.887 0.020 . 2 . . . . A 70 LEU CD1 . 34977 1 824 . 1 . 1 70 70 LEU CD2 C 13 25.919 0.016 . 2 . . . . A 70 LEU CD2 . 34977 1 825 . 1 . 1 70 70 LEU N N 15 119.630 0.039 . 1 . . . . A 70 LEU N . 34977 1 826 . 1 . 1 71 71 LEU H H 1 8.442 0.009 . 1 . . . . A 71 LEU H . 34977 1 827 . 1 . 1 71 71 LEU HA H 1 3.491 0.003 . 1 . . . . A 71 LEU HA . 34977 1 828 . 1 . 1 71 71 LEU HB2 H 1 1.148 0.006 . 2 . . . . A 71 LEU HB2 . 34977 1 829 . 1 . 1 71 71 LEU HB3 H 1 0.633 0.004 . 2 . . . . A 71 LEU HB3 . 34977 1 830 . 1 . 1 71 71 LEU HG H 1 0.840 0.007 . 1 . . . . A 71 LEU HG . 34977 1 831 . 1 . 1 71 71 LEU HD11 H 1 -0.013 0.011 . 2 . . . . A 71 LEU HD11 . 34977 1 832 . 1 . 1 71 71 LEU HD12 H 1 -0.013 0.011 . 2 . . . . A 71 LEU HD12 . 34977 1 833 . 1 . 1 71 71 LEU HD13 H 1 -0.013 0.011 . 2 . . . . A 71 LEU HD13 . 34977 1 834 . 1 . 1 71 71 LEU HD21 H 1 0.011 0.003 . 2 . . . . A 71 LEU HD21 . 34977 1 835 . 1 . 1 71 71 LEU HD22 H 1 0.011 0.003 . 2 . . . . A 71 LEU HD22 . 34977 1 836 . 1 . 1 71 71 LEU HD23 H 1 0.011 0.003 . 2 . . . . A 71 LEU HD23 . 34977 1 837 . 1 . 1 71 71 LEU C C 13 179.601 0.000 . 1 . . . . A 71 LEU C . 34977 1 838 . 1 . 1 71 71 LEU CA C 13 57.638 0.056 . 1 . . . . A 71 LEU CA . 34977 1 839 . 1 . 1 71 71 LEU CB C 13 40.818 0.069 . 1 . . . . A 71 LEU CB . 34977 1 840 . 1 . 1 71 71 LEU CG C 13 26.149 0.000 . 1 . . . . A 71 LEU CG . 34977 1 841 . 1 . 1 71 71 LEU CD1 C 13 24.284 0.000 . 2 . . . . A 71 LEU CD1 . 34977 1 842 . 1 . 1 71 71 LEU CD2 C 13 24.514 0.016 . 2 . . . . A 71 LEU CD2 . 34977 1 843 . 1 . 1 71 71 LEU N N 15 120.088 0.040 . 1 . . . . A 71 LEU N . 34977 1 844 . 1 . 1 72 72 GLU H H 1 8.267 0.006 . 1 . . . . A 72 GLU H . 34977 1 845 . 1 . 1 72 72 GLU HA H 1 3.955 0.005 . 1 . . . . A 72 GLU HA . 34977 1 846 . 1 . 1 72 72 GLU HB2 H 1 2.158 0.001 . 1 . . . . A 72 GLU HB2 . 34977 1 847 . 1 . 1 72 72 GLU HB3 H 1 2.158 0.001 . 1 . . . . A 72 GLU HB3 . 34977 1 848 . 1 . 1 72 72 GLU HG2 H 1 2.310 0.014 . 2 . . . . A 72 GLU HG2 . 34977 1 849 . 1 . 1 72 72 GLU HG3 H 1 2.398 0.010 . 2 . . . . A 72 GLU HG3 . 34977 1 850 . 1 . 1 72 72 GLU C C 13 180.134 0.000 . 1 . . . . A 72 GLU C . 34977 1 851 . 1 . 1 72 72 GLU CA C 13 59.638 0.052 . 1 . . . . A 72 GLU CA . 34977 1 852 . 1 . 1 72 72 GLU CB C 13 29.172 0.137 . 1 . . . . A 72 GLU CB . 34977 1 853 . 1 . 1 72 72 GLU CG C 13 36.367 0.000 . 1 . . . . A 72 GLU CG . 34977 1 854 . 1 . 1 72 72 GLU N N 15 117.396 0.077 . 1 . . . . A 72 GLU N . 34977 1 855 . 1 . 1 73 73 GLN H H 1 7.948 0.009 . 1 . . . . A 73 GLN H . 34977 1 856 . 1 . 1 73 73 GLN HA H 1 4.855 0.011 . 1 . . . . A 73 GLN HA . 34977 1 857 . 1 . 1 73 73 GLN HB2 H 1 2.810 0.007 . 2 . . . . A 73 GLN HB2 . 34977 1 858 . 1 . 1 73 73 GLN HB3 H 1 3.065 0.008 . 2 . . . . A 73 GLN HB3 . 34977 1 859 . 1 . 1 73 73 GLN HG2 H 1 2.844 0.005 . 2 . . . . A 73 GLN HG2 . 34977 1 860 . 1 . 1 73 73 GLN HG3 H 1 3.059 0.006 . 2 . . . . A 73 GLN HG3 . 34977 1 861 . 1 . 1 73 73 GLN HE21 H 1 7.137 0.004 . 1 . . . . A 73 GLN HE21 . 34977 1 862 . 1 . 1 73 73 GLN HE22 H 1 7.518 0.004 . 1 . . . . A 73 GLN HE22 . 34977 1 863 . 1 . 1 73 73 GLN C C 13 181.052 0.000 . 1 . . . . A 73 GLN C . 34977 1 864 . 1 . 1 73 73 GLN CA C 13 59.586 0.094 . 1 . . . . A 73 GLN CA . 34977 1 865 . 1 . 1 73 73 GLN CB C 13 30.877 0.092 . 1 . . . . A 73 GLN CB . 34977 1 866 . 1 . 1 73 73 GLN CG C 13 35.299 0.071 . 1 . . . . A 73 GLN CG . 34977 1 867 . 1 . 1 73 73 GLN N N 15 118.159 0.042 . 1 . . . . A 73 GLN N . 34977 1 868 . 1 . 1 73 73 GLN NE2 N 15 111.234 0.054 . 1 . . . . A 73 GLN NE2 . 34977 1 869 . 1 . 1 74 74 VAL H H 1 9.444 0.011 . 1 . . . . A 74 VAL H . 34977 1 870 . 1 . 1 74 74 VAL HA H 1 6.490 0.007 . 1 . . . . A 74 VAL HA . 34977 1 871 . 1 . 1 74 74 VAL HB H 1 2.663 0.005 . 1 . . . . A 74 VAL HB . 34977 1 872 . 1 . 1 74 74 VAL HG11 H 1 0.545 0.000 . 2 . . . . A 74 VAL HG11 . 34977 1 873 . 1 . 1 74 74 VAL HG12 H 1 0.545 0.000 . 2 . . . . A 74 VAL HG12 . 34977 1 874 . 1 . 1 74 74 VAL HG13 H 1 0.545 0.000 . 2 . . . . A 74 VAL HG13 . 34977 1 875 . 1 . 1 74 74 VAL HG21 H 1 0.767 0.000 . 2 . . . . A 74 VAL HG21 . 34977 1 876 . 1 . 1 74 74 VAL HG22 H 1 0.767 0.000 . 2 . . . . A 74 VAL HG22 . 34977 1 877 . 1 . 1 74 74 VAL HG23 H 1 0.767 0.000 . 2 . . . . A 74 VAL HG23 . 34977 1 878 . 1 . 1 74 74 VAL C C 13 178.048 0.000 . 1 . . . . A 74 VAL C . 34977 1 879 . 1 . 1 74 74 VAL CA C 13 69.335 0.099 . 1 . . . . A 74 VAL CA . 34977 1 880 . 1 . 1 74 74 VAL CB C 13 31.991 0.078 . 1 . . . . A 74 VAL CB . 34977 1 881 . 1 . 1 74 74 VAL CG1 C 13 19.038 0.000 . 2 . . . . A 74 VAL CG1 . 34977 1 882 . 1 . 1 74 74 VAL CG2 C 13 20.011 0.000 . 2 . . . . A 74 VAL CG2 . 34977 1 883 . 1 . 1 74 74 VAL N N 15 125.427 0.045 . 1 . . . . A 74 VAL N . 34977 1 884 . 1 . 1 75 75 TYR H H 1 7.971 0.009 . 1 . . . . A 75 TYR H . 34977 1 885 . 1 . 1 75 75 TYR HA H 1 1.883 0.008 . 1 . . . . A 75 TYR HA . 34977 1 886 . 1 . 1 75 75 TYR HB2 H 1 2.237 0.002 . 2 . . . . A 75 TYR HB2 . 34977 1 887 . 1 . 1 75 75 TYR HB3 H 1 2.189 0.006 . 2 . . . . A 75 TYR HB3 . 34977 1 888 . 1 . 1 75 75 TYR HD1 H 1 5.932 0.011 . 1 . . . . A 75 TYR HD1 . 34977 1 889 . 1 . 1 75 75 TYR HD2 H 1 5.932 0.011 . 1 . . . . A 75 TYR HD2 . 34977 1 890 . 1 . 1 75 75 TYR HE1 H 1 5.460 0.008 . 1 . . . . A 75 TYR HE1 . 34977 1 891 . 1 . 1 75 75 TYR HE2 H 1 5.460 0.008 . 1 . . . . A 75 TYR HE2 . 34977 1 892 . 1 . 1 75 75 TYR C C 13 176.863 0.000 . 1 . . . . A 75 TYR C . 34977 1 893 . 1 . 1 75 75 TYR CA C 13 62.096 0.082 . 1 . . . . A 75 TYR CA . 34977 1 894 . 1 . 1 75 75 TYR CB C 13 37.302 0.056 . 1 . . . . A 75 TYR CB . 34977 1 895 . 1 . 1 75 75 TYR CD1 C 13 132.238 0.000 . 1 . . . . A 75 TYR CD1 . 34977 1 896 . 1 . 1 75 75 TYR CD2 C 13 132.238 0.000 . 1 . . . . A 75 TYR CD2 . 34977 1 897 . 1 . 1 75 75 TYR CE1 C 13 116.657 0.000 . 1 . . . . A 75 TYR CE1 . 34977 1 898 . 1 . 1 75 75 TYR CE2 C 13 116.657 0.000 . 1 . . . . A 75 TYR CE2 . 34977 1 899 . 1 . 1 75 75 TYR N N 15 121.421 0.056 . 1 . . . . A 75 TYR N . 34977 1 900 . 1 . 1 76 76 ALA H H 1 8.767 0.014 . 1 . . . . A 76 ALA H . 34977 1 901 . 1 . 1 76 76 ALA HA H 1 4.010 0.028 . 1 . . . . A 76 ALA HA . 34977 1 902 . 1 . 1 76 76 ALA HB1 H 1 1.805 0.024 . 1 . . . . A 76 ALA HB1 . 34977 1 903 . 1 . 1 76 76 ALA HB2 H 1 1.805 0.024 . 1 . . . . A 76 ALA HB2 . 34977 1 904 . 1 . 1 76 76 ALA HB3 H 1 1.805 0.024 . 1 . . . . A 76 ALA HB3 . 34977 1 905 . 1 . 1 76 76 ALA C C 13 182.066 0.000 . 1 . . . . A 76 ALA C . 34977 1 906 . 1 . 1 76 76 ALA CA C 13 56.010 0.091 . 1 . . . . A 76 ALA CA . 34977 1 907 . 1 . 1 76 76 ALA CB C 13 18.773 0.082 . 1 . . . . A 76 ALA CB . 34977 1 908 . 1 . 1 76 76 ALA N N 15 122.136 0.033 . 1 . . . . A 76 ALA N . 34977 1 909 . 1 . 1 77 77 THR H H 1 9.615 0.025 . 1 . . . . A 77 THR H . 34977 1 910 . 1 . 1 77 77 THR HA H 1 5.359 0.017 . 1 . . . . A 77 THR HA . 34977 1 911 . 1 . 1 77 77 THR HB H 1 7.337 0.008 . 1 . . . . A 77 THR HB . 34977 1 912 . 1 . 1 77 77 THR HG21 H 1 3.086 0.004 . 1 . . . . A 77 THR HG21 . 34977 1 913 . 1 . 1 77 77 THR HG22 H 1 3.086 0.004 . 1 . . . . A 77 THR HG22 . 34977 1 914 . 1 . 1 77 77 THR HG23 H 1 3.086 0.004 . 1 . . . . A 77 THR HG23 . 34977 1 915 . 1 . 1 77 77 THR C C 13 178.830 0.000 . 1 . . . . A 77 THR C . 34977 1 916 . 1 . 1 77 77 THR CA C 13 66.810 0.072 . 1 . . . . A 77 THR CA . 34977 1 917 . 1 . 1 77 77 THR CB C 13 73.929 0.140 . 1 . . . . A 77 THR CB . 34977 1 918 . 1 . 1 77 77 THR CG2 C 13 24.945 0.015 . 1 . . . . A 77 THR CG2 . 34977 1 919 . 1 . 1 77 77 THR N N 15 108.973 0.076 . 1 . . . . A 77 THR N . 34977 1 920 . 1 . 1 78 78 GLY H H 1 9.391 0.007 . 1 . . . . A 78 GLY H . 34977 1 921 . 1 . 1 78 78 GLY HA2 H 1 3.959 0.000 . 1 . . . . A 78 GLY HA2 . 34977 1 922 . 1 . 1 78 78 GLY C C 13 174.442 0.000 . 1 . . . . A 78 GLY C . 34977 1 923 . 1 . 1 78 78 GLY CA C 13 44.524 0.050 . 1 . . . . A 78 GLY CA . 34977 1 924 . 1 . 1 78 78 GLY N N 15 111.124 0.170 . 1 . . . . A 78 GLY N . 34977 1 925 . 1 . 1 79 79 GLN H H 1 7.012 0.013 . 1 . . . . A 79 GLN H . 34977 1 926 . 1 . 1 79 79 GLN HA H 1 2.427 0.003 . 1 . . . . A 79 GLN HA . 34977 1 927 . 1 . 1 79 79 GLN HB2 H 1 1.306 0.005 . 2 . . . . A 79 GLN HB2 . 34977 1 928 . 1 . 1 79 79 GLN HB3 H 1 1.386 0.006 . 2 . . . . A 79 GLN HB3 . 34977 1 929 . 1 . 1 79 79 GLN HG2 H 1 0.771 0.007 . 2 . . . . A 79 GLN HG2 . 34977 1 930 . 1 . 1 79 79 GLN HG3 H 1 1.256 0.004 . 2 . . . . A 79 GLN HG3 . 34977 1 931 . 1 . 1 79 79 GLN HE21 H 1 5.990 0.007 . 1 . . . . A 79 GLN HE21 . 34977 1 932 . 1 . 1 79 79 GLN HE22 H 1 5.651 0.011 . 1 . . . . A 79 GLN HE22 . 34977 1 933 . 1 . 1 79 79 GLN C C 13 178.616 0.000 . 1 . . . . A 79 GLN C . 34977 1 934 . 1 . 1 79 79 GLN CA C 13 57.653 0.038 . 1 . . . . A 79 GLN CA . 34977 1 935 . 1 . 1 79 79 GLN CB C 13 27.663 0.146 . 1 . . . . A 79 GLN CB . 34977 1 936 . 1 . 1 79 79 GLN CG C 13 33.113 0.123 . 1 . . . . A 79 GLN CG . 34977 1 937 . 1 . 1 79 79 GLN N N 15 118.387 0.044 . 1 . . . . A 79 GLN N . 34977 1 938 . 1 . 1 79 79 GLN NE2 N 15 109.751 0.018 . 1 . . . . A 79 GLN NE2 . 34977 1 939 . 1 . 1 80 80 GLU H H 1 7.649 0.018 . 1 . . . . A 80 GLU H . 34977 1 940 . 1 . 1 80 80 GLU HA H 1 3.709 0.002 . 1 . . . . A 80 GLU HA . 34977 1 941 . 1 . 1 80 80 GLU HB2 H 1 2.248 0.002 . 2 . . . . A 80 GLU HB2 . 34977 1 942 . 1 . 1 80 80 GLU HB3 H 1 2.342 0.000 . 2 . . . . A 80 GLU HB3 . 34977 1 943 . 1 . 1 80 80 GLU HG2 H 1 2.373 0.001 . 2 . . . . A 80 GLU HG2 . 34977 1 944 . 1 . 1 80 80 GLU HG3 H 1 2.374 0.000 . 2 . . . . A 80 GLU HG3 . 34977 1 945 . 1 . 1 80 80 GLU C C 13 178.334 0.000 . 1 . . . . A 80 GLU C . 34977 1 946 . 1 . 1 80 80 GLU CA C 13 58.951 0.054 . 1 . . . . A 80 GLU CA . 34977 1 947 . 1 . 1 80 80 GLU CB C 13 29.643 0.000 . 1 . . . . A 80 GLU CB . 34977 1 948 . 1 . 1 80 80 GLU CG C 13 36.274 0.098 . 1 . . . . A 80 GLU CG . 34977 1 949 . 1 . 1 80 80 GLU N N 15 119.250 0.035 . 1 . . . . A 80 GLU N . 34977 1 950 . 1 . 1 81 81 MET H H 1 6.964 0.012 . 1 . . . . A 81 MET H . 34977 1 951 . 1 . 1 81 81 MET HA H 1 3.870 0.012 . 1 . . . . A 81 MET HA . 34977 1 952 . 1 . 1 81 81 MET HB2 H 1 2.206 0.011 . 2 . . . . A 81 MET HB2 . 34977 1 953 . 1 . 1 81 81 MET HB3 H 1 3.257 0.003 . 2 . . . . A 81 MET HB3 . 34977 1 954 . 1 . 1 81 81 MET HG2 H 1 0.656 0.001 . 2 . . . . A 81 MET HG2 . 34977 1 955 . 1 . 1 81 81 MET HG3 H 1 0.780 0.006 . 2 . . . . A 81 MET HG3 . 34977 1 956 . 1 . 1 81 81 MET C C 13 177.110 0.000 . 1 . . . . A 81 MET C . 34977 1 957 . 1 . 1 81 81 MET CA C 13 57.940 0.068 . 1 . . . . A 81 MET CA . 34977 1 958 . 1 . 1 81 81 MET CB C 13 33.544 0.155 . 1 . . . . A 81 MET CB . 34977 1 959 . 1 . 1 81 81 MET CG C 13 33.638 0.019 . 1 . . . . A 81 MET CG . 34977 1 960 . 1 . 1 81 81 MET N N 15 116.388 0.081 . 1 . . . . A 81 MET N . 34977 1 961 . 1 . 1 82 82 LEU H H 1 6.286 0.024 . 1 . . . . A 82 LEU H . 34977 1 962 . 1 . 1 82 82 LEU HA H 1 3.031 0.007 . 1 . . . . A 82 LEU HA . 34977 1 963 . 1 . 1 82 82 LEU HB2 H 1 0.543 0.004 . 2 . . . . A 82 LEU HB2 . 34977 1 964 . 1 . 1 82 82 LEU HB3 H 1 0.796 0.009 . 2 . . . . A 82 LEU HB3 . 34977 1 965 . 1 . 1 82 82 LEU HG H 1 0.520 0.002 . 1 . . . . A 82 LEU HG . 34977 1 966 . 1 . 1 82 82 LEU HD11 H 1 -0.175 0.005 . 2 . . . . A 82 LEU HD11 . 34977 1 967 . 1 . 1 82 82 LEU HD12 H 1 -0.175 0.005 . 2 . . . . A 82 LEU HD12 . 34977 1 968 . 1 . 1 82 82 LEU HD13 H 1 -0.175 0.005 . 2 . . . . A 82 LEU HD13 . 34977 1 969 . 1 . 1 82 82 LEU HD21 H 1 -0.121 0.003 . 2 . . . . A 82 LEU HD21 . 34977 1 970 . 1 . 1 82 82 LEU HD22 H 1 -0.121 0.003 . 2 . . . . A 82 LEU HD22 . 34977 1 971 . 1 . 1 82 82 LEU HD23 H 1 -0.121 0.003 . 2 . . . . A 82 LEU HD23 . 34977 1 972 . 1 . 1 82 82 LEU C C 13 177.324 0.000 . 1 . . . . A 82 LEU C . 34977 1 973 . 1 . 1 82 82 LEU CA C 13 55.617 0.059 . 1 . . . . A 82 LEU CA . 34977 1 974 . 1 . 1 82 82 LEU CB C 13 41.294 0.069 . 1 . . . . A 82 LEU CB . 34977 1 975 . 1 . 1 82 82 LEU CG C 13 25.559 0.000 . 1 . . . . A 82 LEU CG . 34977 1 976 . 1 . 1 82 82 LEU CD1 C 13 23.108 0.000 . 2 . . . . A 82 LEU CD1 . 34977 1 977 . 1 . 1 82 82 LEU CD2 C 13 24.216 0.000 . 2 . . . . A 82 LEU CD2 . 34977 1 978 . 1 . 1 82 82 LEU N N 15 117.008 0.147 . 1 . . . . A 82 LEU N . 34977 1 979 . 1 . 1 83 83 LYS H H 1 6.735 0.024 . 1 . . . . A 83 LYS H . 34977 1 980 . 1 . 1 83 83 LYS HA H 1 3.780 0.004 . 1 . . . . A 83 LYS HA . 34977 1 981 . 1 . 1 83 83 LYS HB2 H 1 1.657 0.000 . 2 . . . . A 83 LYS HB2 . 34977 1 982 . 1 . 1 83 83 LYS HB3 H 1 1.547 0.000 . 2 . . . . A 83 LYS HB3 . 34977 1 983 . 1 . 1 83 83 LYS HG2 H 1 1.202 0.000 . 2 . . . . A 83 LYS HG2 . 34977 1 984 . 1 . 1 83 83 LYS HG3 H 1 1.105 0.000 . 2 . . . . A 83 LYS HG3 . 34977 1 985 . 1 . 1 83 83 LYS HD2 H 1 1.436 0.000 . 1 . . . . A 83 LYS HD2 . 34977 1 986 . 1 . 1 83 83 LYS HD3 H 1 1.436 0.000 . 1 . . . . A 83 LYS HD3 . 34977 1 987 . 1 . 1 83 83 LYS HE2 H 1 2.717 0.000 . 1 . . . . A 83 LYS HE2 . 34977 1 988 . 1 . 1 83 83 LYS HE3 H 1 2.717 0.000 . 1 . . . . A 83 LYS HE3 . 34977 1 989 . 1 . 1 83 83 LYS C C 13 175.860 0.000 . 1 . . . . A 83 LYS C . 34977 1 990 . 1 . 1 83 83 LYS CA C 13 56.950 0.108 . 1 . . . . A 83 LYS CA . 34977 1 991 . 1 . 1 83 83 LYS CB C 13 32.901 0.085 . 1 . . . . A 83 LYS CB . 34977 1 992 . 1 . 1 83 83 LYS CG C 13 24.744 0.020 . 1 . . . . A 83 LYS CG . 34977 1 993 . 1 . 1 83 83 LYS CD C 13 29.065 0.000 . 1 . . . . A 83 LYS CD . 34977 1 994 . 1 . 1 83 83 LYS CE C 13 41.984 0.000 . 1 . . . . A 83 LYS CE . 34977 1 995 . 1 . 1 83 83 LYS N N 15 115.057 0.032 . 1 . . . . A 83 LYS N . 34977 1 996 . 1 . 1 84 84 ASN H H 1 7.183 0.024 . 1 . . . . A 84 ASN H . 34977 1 997 . 1 . 1 84 84 ASN HA H 1 4.720 0.000 . 1 . . . . A 84 ASN HA . 34977 1 998 . 1 . 1 84 84 ASN HB2 H 1 2.466 0.004 . 2 . . . . A 84 ASN HB2 . 34977 1 999 . 1 . 1 84 84 ASN HB3 H 1 2.604 0.004 . 2 . . . . A 84 ASN HB3 . 34977 1 1000 . 1 . 1 84 84 ASN HD21 H 1 7.516 0.002 . 1 . . . . A 84 ASN HD21 . 34977 1 1001 . 1 . 1 84 84 ASN HD22 H 1 6.941 0.004 . 1 . . . . A 84 ASN HD22 . 34977 1 1002 . 1 . 1 84 84 ASN CA C 13 52.354 0.000 . 1 . . . . A 84 ASN CA . 34977 1 1003 . 1 . 1 84 84 ASN CB C 13 40.142 0.123 . 1 . . . . A 84 ASN CB . 34977 1 1004 . 1 . 1 84 84 ASN N N 15 116.347 0.087 . 1 . . . . A 84 ASN N . 34977 1 1005 . 1 . 1 84 84 ASN ND2 N 15 114.182 0.000 . 1 . . . . A 84 ASN ND2 . 34977 1 1006 . 1 . 1 85 85 THR HA H 1 3.878 0.004 . 1 . . . . A 85 THR HA . 34977 1 1007 . 1 . 1 85 85 THR HB H 1 4.107 0.009 . 1 . . . . A 85 THR HB . 34977 1 1008 . 1 . 1 85 85 THR HG21 H 1 1.079 0.004 . 1 . . . . A 85 THR HG21 . 34977 1 1009 . 1 . 1 85 85 THR HG22 H 1 1.079 0.004 . 1 . . . . A 85 THR HG22 . 34977 1 1010 . 1 . 1 85 85 THR HG23 H 1 1.079 0.004 . 1 . . . . A 85 THR HG23 . 34977 1 1011 . 1 . 1 85 85 THR C C 13 174.888 0.000 . 1 . . . . A 85 THR C . 34977 1 1012 . 1 . 1 85 85 THR CA C 13 64.282 0.000 . 1 . . . . A 85 THR CA . 34977 1 1013 . 1 . 1 85 85 THR CB C 13 68.854 0.143 . 1 . . . . A 85 THR CB . 34977 1 1014 . 1 . 1 85 85 THR CG2 C 13 22.049 0.098 . 1 . . . . A 85 THR CG2 . 34977 1 1015 . 1 . 1 86 86 SER H H 1 7.766 0.015 . 1 . . . . A 86 SER H . 34977 1 1016 . 1 . 1 86 86 SER HA H 1 4.451 0.016 . 1 . . . . A 86 SER HA . 34977 1 1017 . 1 . 1 86 86 SER HB2 H 1 3.651 0.003 . 2 . . . . A 86 SER HB2 . 34977 1 1018 . 1 . 1 86 86 SER HB3 H 1 3.650 0.001 . 2 . . . . A 86 SER HB3 . 34977 1 1019 . 1 . 1 86 86 SER C C 13 173.164 0.000 . 1 . . . . A 86 SER C . 34977 1 1020 . 1 . 1 86 86 SER CA C 13 57.417 0.053 . 1 . . . . A 86 SER CA . 34977 1 1021 . 1 . 1 86 86 SER CB C 13 64.070 0.070 . 1 . . . . A 86 SER CB . 34977 1 1022 . 1 . 1 86 86 SER N N 15 115.525 0.071 . 1 . . . . A 86 SER N . 34977 1 1023 . 1 . 1 87 87 ASN H H 1 8.701 0.014 . 1 . . . . A 87 ASN H . 34977 1 1024 . 1 . 1 87 87 ASN HA H 1 4.838 0.007 . 1 . . . . A 87 ASN HA . 34977 1 1025 . 1 . 1 87 87 ASN HB2 H 1 2.441 0.010 . 2 . . . . A 87 ASN HB2 . 34977 1 1026 . 1 . 1 87 87 ASN HB3 H 1 2.444 0.009 . 2 . . . . A 87 ASN HB3 . 34977 1 1027 . 1 . 1 87 87 ASN HD21 H 1 7.578 0.003 . 1 . . . . A 87 ASN HD21 . 34977 1 1028 . 1 . 1 87 87 ASN HD22 H 1 6.772 0.006 . 1 . . . . A 87 ASN HD22 . 34977 1 1029 . 1 . 1 87 87 ASN CA C 13 52.956 0.062 . 1 . . . . A 87 ASN CA . 34977 1 1030 . 1 . 1 87 87 ASN CB C 13 40.920 0.122 . 1 . . . . A 87 ASN CB . 34977 1 1031 . 1 . 1 87 87 ASN N N 15 121.423 0.033 . 1 . . . . A 87 ASN N . 34977 1 1032 . 1 . 1 87 87 ASN ND2 N 15 114.709 0.055 . 1 . . . . A 87 ASN ND2 . 34977 1 1033 . 1 . 1 88 88 SER H H 1 8.590 0.015 . 1 . . . . A 88 SER H . 34977 1 1034 . 1 . 1 88 88 SER HA H 1 4.667 0.003 . 1 . . . . A 88 SER HA . 34977 1 1035 . 1 . 1 88 88 SER HB2 H 1 4.081 0.000 . 2 . . . . A 88 SER HB2 . 34977 1 1036 . 1 . 1 88 88 SER HB3 H 1 4.310 0.007 . 2 . . . . A 88 SER HB3 . 34977 1 1037 . 1 . 1 88 88 SER CA C 13 57.060 0.014 . 1 . . . . A 88 SER CA . 34977 1 1038 . 1 . 1 88 88 SER CB C 13 63.185 0.031 . 1 . . . . A 88 SER CB . 34977 1 1039 . 1 . 1 88 88 SER N N 15 118.335 0.027 . 1 . . . . A 88 SER N . 34977 1 1040 . 1 . 1 89 89 PRO HA H 1 4.282 0.017 . 1 . . . . A 89 PRO HA . 34977 1 1041 . 1 . 1 89 89 PRO HB2 H 1 2.017 0.000 . 2 . . . . A 89 PRO HB2 . 34977 1 1042 . 1 . 1 89 89 PRO HB3 H 1 2.377 0.002 . 2 . . . . A 89 PRO HB3 . 34977 1 1043 . 1 . 1 89 89 PRO HG2 H 1 2.016 0.003 . 2 . . . . A 89 PRO HG2 . 34977 1 1044 . 1 . 1 89 89 PRO HG3 H 1 2.207 0.003 . 2 . . . . A 89 PRO HG3 . 34977 1 1045 . 1 . 1 89 89 PRO HD2 H 1 3.894 0.003 . 2 . . . . A 89 PRO HD2 . 34977 1 1046 . 1 . 1 89 89 PRO HD3 H 1 3.975 0.001 . 2 . . . . A 89 PRO HD3 . 34977 1 1047 . 1 . 1 89 89 PRO C C 13 179.292 0.000 . 1 . . . . A 89 PRO C . 34977 1 1048 . 1 . 1 89 89 PRO CA C 13 65.522 0.074 . 1 . . . . A 89 PRO CA . 34977 1 1049 . 1 . 1 89 89 PRO CB C 13 32.074 0.000 . 1 . . . . A 89 PRO CB . 34977 1 1050 . 1 . 1 89 89 PRO CG C 13 27.897 0.022 . 1 . . . . A 89 PRO CG . 34977 1 1051 . 1 . 1 89 89 PRO CD C 13 50.778 0.039 . 1 . . . . A 89 PRO CD . 34977 1 1052 . 1 . 1 90 90 GLU H H 1 8.747 0.013 . 1 . . . . A 90 GLU H . 34977 1 1053 . 1 . 1 90 90 GLU HA H 1 4.407 0.005 . 1 . . . . A 90 GLU HA . 34977 1 1054 . 1 . 1 90 90 GLU HB2 H 1 2.262 0.000 . 2 . . . . A 90 GLU HB2 . 34977 1 1055 . 1 . 1 90 90 GLU HB3 H 1 2.320 0.000 . 2 . . . . A 90 GLU HB3 . 34977 1 1056 . 1 . 1 90 90 GLU HG2 H 1 2.538 0.001 . 2 . . . . A 90 GLU HG2 . 34977 1 1057 . 1 . 1 90 90 GLU HG3 H 1 2.619 0.000 . 2 . . . . A 90 GLU HG3 . 34977 1 1058 . 1 . 1 90 90 GLU C C 13 179.570 0.000 . 1 . . . . A 90 GLU C . 34977 1 1059 . 1 . 1 90 90 GLU CA C 13 60.465 0.093 . 1 . . . . A 90 GLU CA . 34977 1 1060 . 1 . 1 90 90 GLU CB C 13 29.430 0.104 . 1 . . . . A 90 GLU CB . 34977 1 1061 . 1 . 1 90 90 GLU CG C 13 37.070 0.073 . 1 . . . . A 90 GLU CG . 34977 1 1062 . 1 . 1 90 90 GLU N N 15 117.563 0.043 . 1 . . . . A 90 GLU N . 34977 1 1063 . 1 . 1 91 91 LEU H H 1 8.145 0.018 . 1 . . . . A 91 LEU H . 34977 1 1064 . 1 . 1 91 91 LEU HA H 1 5.159 0.008 . 1 . . . . A 91 LEU HA . 34977 1 1065 . 1 . 1 91 91 LEU HB2 H 1 2.158 0.011 . 2 . . . . A 91 LEU HB2 . 34977 1 1066 . 1 . 1 91 91 LEU HB3 H 1 2.369 0.011 . 2 . . . . A 91 LEU HB3 . 34977 1 1067 . 1 . 1 91 91 LEU HG H 1 2.527 0.007 . 1 . . . . A 91 LEU HG . 34977 1 1068 . 1 . 1 91 91 LEU HD11 H 1 1.766 0.000 . 2 . . . . A 91 LEU HD11 . 34977 1 1069 . 1 . 1 91 91 LEU HD12 H 1 1.766 0.000 . 2 . . . . A 91 LEU HD12 . 34977 1 1070 . 1 . 1 91 91 LEU HD13 H 1 1.766 0.000 . 2 . . . . A 91 LEU HD13 . 34977 1 1071 . 1 . 1 91 91 LEU HD21 H 1 1.374 0.000 . 2 . . . . A 91 LEU HD21 . 34977 1 1072 . 1 . 1 91 91 LEU HD22 H 1 1.374 0.000 . 2 . . . . A 91 LEU HD22 . 34977 1 1073 . 1 . 1 91 91 LEU HD23 H 1 1.374 0.000 . 2 . . . . A 91 LEU HD23 . 34977 1 1074 . 1 . 1 91 91 LEU C C 13 179.962 0.000 . 1 . . . . A 91 LEU C . 34977 1 1075 . 1 . 1 91 91 LEU CA C 13 58.669 0.132 . 1 . . . . A 91 LEU CA . 34977 1 1076 . 1 . 1 91 91 LEU CB C 13 42.649 0.053 . 1 . . . . A 91 LEU CB . 34977 1 1077 . 1 . 1 91 91 LEU CG C 13 27.983 0.009 . 1 . . . . A 91 LEU CG . 34977 1 1078 . 1 . 1 91 91 LEU CD1 C 13 24.525 0.000 . 2 . . . . A 91 LEU CD1 . 34977 1 1079 . 1 . 1 91 91 LEU CD2 C 13 26.195 0.000 . 2 . . . . A 91 LEU CD2 . 34977 1 1080 . 1 . 1 91 91 LEU N N 15 123.651 0.073 . 1 . . . . A 91 LEU N . 34977 1 1081 . 1 . 1 92 92 ARG H H 1 8.591 0.011 . 1 . . . . A 92 ARG H . 34977 1 1082 . 1 . 1 92 92 ARG HA H 1 5.352 0.007 . 1 . . . . A 92 ARG HA . 34977 1 1083 . 1 . 1 92 92 ARG HB2 H 1 1.958 0.008 . 2 . . . . A 92 ARG HB2 . 34977 1 1084 . 1 . 1 92 92 ARG HB3 H 1 2.046 0.004 . 2 . . . . A 92 ARG HB3 . 34977 1 1085 . 1 . 1 92 92 ARG HG2 H 1 1.302 0.009 . 1 . . . . A 92 ARG HG2 . 34977 1 1086 . 1 . 1 92 92 ARG HG3 H 1 1.302 0.009 . 1 . . . . A 92 ARG HG3 . 34977 1 1087 . 1 . 1 92 92 ARG C C 13 179.684 0.000 . 1 . . . . A 92 ARG C . 34977 1 1088 . 1 . 1 92 92 ARG CA C 13 61.374 0.025 . 1 . . . . A 92 ARG CA . 34977 1 1089 . 1 . 1 92 92 ARG CB C 13 30.964 0.040 . 1 . . . . A 92 ARG CB . 34977 1 1090 . 1 . 1 92 92 ARG CG C 13 28.795 0.023 . 1 . . . . A 92 ARG CG . 34977 1 1091 . 1 . 1 92 92 ARG N N 15 119.619 0.064 . 1 . . . . A 92 ARG N . 34977 1 1092 . 1 . 1 93 93 GLU H H 1 8.706 0.035 . 1 . . . . A 93 GLU H . 34977 1 1093 . 1 . 1 93 93 GLU HA H 1 4.772 0.001 . 1 . . . . A 93 GLU HA . 34977 1 1094 . 1 . 1 93 93 GLU HB2 H 1 2.433 0.000 . 1 . . . . A 93 GLU HB2 . 34977 1 1095 . 1 . 1 93 93 GLU HB3 H 1 2.433 0.000 . 1 . . . . A 93 GLU HB3 . 34977 1 1096 . 1 . 1 93 93 GLU HG2 H 1 2.649 0.010 . 2 . . . . A 93 GLU HG2 . 34977 1 1097 . 1 . 1 93 93 GLU HG3 H 1 2.646 0.010 . 2 . . . . A 93 GLU HG3 . 34977 1 1098 . 1 . 1 93 93 GLU C C 13 179.121 0.000 . 1 . . . . A 93 GLU C . 34977 1 1099 . 1 . 1 93 93 GLU CA C 13 59.077 0.105 . 1 . . . . A 93 GLU CA . 34977 1 1100 . 1 . 1 93 93 GLU CB C 13 29.187 0.118 . 1 . . . . A 93 GLU CB . 34977 1 1101 . 1 . 1 93 93 GLU CG C 13 35.764 0.094 . 1 . . . . A 93 GLU CG . 34977 1 1102 . 1 . 1 93 93 GLU N N 15 118.873 0.159 . 1 . . . . A 93 GLU N . 34977 1 1103 . 1 . 1 94 94 LYS H H 1 9.001 0.011 . 1 . . . . A 94 LYS H . 34977 1 1104 . 1 . 1 94 94 LYS HA H 1 5.334 0.006 . 1 . . . . A 94 LYS HA . 34977 1 1105 . 1 . 1 94 94 LYS HB2 H 1 3.505 0.011 . 2 . . . . A 94 LYS HB2 . 34977 1 1106 . 1 . 1 94 94 LYS HB3 H 1 3.152 0.011 . 2 . . . . A 94 LYS HB3 . 34977 1 1107 . 1 . 1 94 94 LYS HG2 H 1 2.709 0.001 . 2 . . . . A 94 LYS HG2 . 34977 1 1108 . 1 . 1 94 94 LYS HG3 H 1 2.706 0.002 . 2 . . . . A 94 LYS HG3 . 34977 1 1109 . 1 . 1 94 94 LYS HD2 H 1 2.577 0.002 . 2 . . . . A 94 LYS HD2 . 34977 1 1110 . 1 . 1 94 94 LYS HD3 H 1 2.582 0.003 . 2 . . . . A 94 LYS HD3 . 34977 1 1111 . 1 . 1 94 94 LYS HE2 H 1 3.640 0.000 . 1 . . . . A 94 LYS HE2 . 34977 1 1112 . 1 . 1 94 94 LYS HE3 H 1 3.640 0.000 . 1 . . . . A 94 LYS HE3 . 34977 1 1113 . 1 . 1 94 94 LYS C C 13 181.077 0.000 . 1 . . . . A 94 LYS C . 34977 1 1114 . 1 . 1 94 94 LYS CA C 13 61.071 0.081 . 1 . . . . A 94 LYS CA . 34977 1 1115 . 1 . 1 94 94 LYS CB C 13 34.072 0.124 . 1 . . . . A 94 LYS CB . 34977 1 1116 . 1 . 1 94 94 LYS CG C 13 26.291 0.000 . 1 . . . . A 94 LYS CG . 34977 1 1117 . 1 . 1 94 94 LYS CD C 13 30.427 0.000 . 1 . . . . A 94 LYS CD . 34977 1 1118 . 1 . 1 94 94 LYS CE C 13 42.730 0.000 . 1 . . . . A 94 LYS CE . 34977 1 1119 . 1 . 1 94 94 LYS N N 15 122.287 0.034 . 1 . . . . A 94 LYS N . 34977 1 1120 . 1 . 1 95 95 HIS H H 1 11.349 0.026 . 1 . . . . A 95 HIS H . 34977 1 1121 . 1 . 1 95 95 HIS HA H 1 5.336 0.008 . 1 . . . . A 95 HIS HA . 34977 1 1122 . 1 . 1 95 95 HIS HB2 H 1 3.144 0.000 . 2 . . . . A 95 HIS HB2 . 34977 1 1123 . 1 . 1 95 95 HIS HB3 H 1 3.510 0.000 . 2 . . . . A 95 HIS HB3 . 34977 1 1124 . 1 . 1 95 95 HIS HD1 H 1 8.110 0.005 . 1 . . . . A 95 HIS HD1 . 34977 1 1125 . 1 . 1 95 95 HIS CA C 13 61.007 0.000 . 1 . . . . A 95 HIS CA . 34977 1 1126 . 1 . 1 95 95 HIS CB C 13 33.905 0.071 . 1 . . . . A 95 HIS CB . 34977 1 1127 . 1 . 1 95 95 HIS N N 15 121.679 0.050 . 1 . . . . A 95 HIS N . 34977 1 1128 . 1 . 1 96 96 ARG H H 1 10.982 0.038 . 1 . . . . A 96 ARG H . 34977 1 1129 . 1 . 1 96 96 ARG HA H 1 4.200 0.000 . 1 . . . . A 96 ARG HA . 34977 1 1130 . 1 . 1 96 96 ARG HB2 H 1 2.086 0.018 . 2 . . . . A 96 ARG HB2 . 34977 1 1131 . 1 . 1 96 96 ARG HB3 H 1 2.473 0.020 . 2 . . . . A 96 ARG HB3 . 34977 1 1132 . 1 . 1 96 96 ARG HG2 H 1 0.864 0.002 . 2 . . . . A 96 ARG HG2 . 34977 1 1133 . 1 . 1 96 96 ARG HG3 H 1 1.335 0.000 . 2 . . . . A 96 ARG HG3 . 34977 1 1134 . 1 . 1 96 96 ARG HD2 H 1 2.738 0.005 . 2 . . . . A 96 ARG HD2 . 34977 1 1135 . 1 . 1 96 96 ARG HD3 H 1 2.936 0.005 . 2 . . . . A 96 ARG HD3 . 34977 1 1136 . 1 . 1 96 96 ARG HE H 1 8.131 0.020 . 1 . . . . A 96 ARG HE . 34977 1 1137 . 1 . 1 96 96 ARG C C 13 180.719 0.000 . 1 . . . . A 96 ARG C . 34977 1 1138 . 1 . 1 96 96 ARG CA C 13 61.492 0.067 . 1 . . . . A 96 ARG CA . 34977 1 1139 . 1 . 1 96 96 ARG CB C 13 30.571 0.093 . 1 . . . . A 96 ARG CB . 34977 1 1140 . 1 . 1 96 96 ARG CG C 13 25.990 0.000 . 1 . . . . A 96 ARG CG . 34977 1 1141 . 1 . 1 96 96 ARG CD C 13 42.585 0.068 . 1 . . . . A 96 ARG CD . 34977 1 1142 . 1 . 1 96 96 ARG CZ C 13 159.501 0.000 . 1 . . . . A 96 ARG CZ . 34977 1 1143 . 1 . 1 96 96 ARG N N 15 121.328 0.131 . 1 . . . . A 96 ARG N . 34977 1 1144 . 1 . 1 96 96 ARG NE N 15 82.471 0.088 . 1 . . . . A 96 ARG NE . 34977 1 1145 . 1 . 1 97 97 ALA H H 1 10.007 0.028 . 1 . . . . A 97 ALA H . 34977 1 1146 . 1 . 1 97 97 ALA HA H 1 4.400 0.008 . 1 . . . . A 97 ALA HA . 34977 1 1147 . 1 . 1 97 97 ALA HB1 H 1 2.115 0.004 . 1 . . . . A 97 ALA HB1 . 34977 1 1148 . 1 . 1 97 97 ALA HB2 H 1 2.115 0.004 . 1 . . . . A 97 ALA HB2 . 34977 1 1149 . 1 . 1 97 97 ALA HB3 H 1 2.115 0.004 . 1 . . . . A 97 ALA HB3 . 34977 1 1150 . 1 . 1 97 97 ALA C C 13 182.767 0.000 . 1 . . . . A 97 ALA C . 34977 1 1151 . 1 . 1 97 97 ALA CA C 13 56.236 0.064 . 1 . . . . A 97 ALA CA . 34977 1 1152 . 1 . 1 97 97 ALA CB C 13 18.791 0.101 . 1 . . . . A 97 ALA CB . 34977 1 1153 . 1 . 1 97 97 ALA N N 15 123.294 0.036 . 1 . . . . A 97 ALA N . 34977 1 1154 . 1 . 1 98 98 LEU H H 1 9.845 0.017 . 1 . . . . A 98 LEU H . 34977 1 1155 . 1 . 1 98 98 LEU HA H 1 4.728 0.000 . 1 . . . . A 98 LEU HA . 34977 1 1156 . 1 . 1 98 98 LEU HB2 H 1 2.403 0.012 . 2 . . . . A 98 LEU HB2 . 34977 1 1157 . 1 . 1 98 98 LEU HB3 H 1 4.164 0.003 . 2 . . . . A 98 LEU HB3 . 34977 1 1158 . 1 . 1 98 98 LEU HG H 1 2.366 0.001 . 1 . . . . A 98 LEU HG . 34977 1 1159 . 1 . 1 98 98 LEU HD11 H 1 1.561 0.005 . 2 . . . . A 98 LEU HD11 . 34977 1 1160 . 1 . 1 98 98 LEU HD12 H 1 1.561 0.005 . 2 . . . . A 98 LEU HD12 . 34977 1 1161 . 1 . 1 98 98 LEU HD13 H 1 1.561 0.005 . 2 . . . . A 98 LEU HD13 . 34977 1 1162 . 1 . 1 98 98 LEU HD21 H 1 3.114 0.019 . 2 . . . . A 98 LEU HD21 . 34977 1 1163 . 1 . 1 98 98 LEU HD22 H 1 3.114 0.019 . 2 . . . . A 98 LEU HD22 . 34977 1 1164 . 1 . 1 98 98 LEU HD23 H 1 3.114 0.019 . 2 . . . . A 98 LEU HD23 . 34977 1 1165 . 1 . 1 98 98 LEU C C 13 179.509 0.000 . 1 . . . . A 98 LEU C . 34977 1 1166 . 1 . 1 98 98 LEU CA C 13 58.754 0.100 . 1 . . . . A 98 LEU CA . 34977 1 1167 . 1 . 1 98 98 LEU CB C 13 44.551 0.114 . 1 . . . . A 98 LEU CB . 34977 1 1168 . 1 . 1 98 98 LEU CG C 13 28.857 0.033 . 1 . . . . A 98 LEU CG . 34977 1 1169 . 1 . 1 98 98 LEU CD1 C 13 23.749 0.000 . 2 . . . . A 98 LEU CD1 . 34977 1 1170 . 1 . 1 98 98 LEU CD2 C 13 28.315 0.000 . 2 . . . . A 98 LEU CD2 . 34977 1 1171 . 1 . 1 98 98 LEU N N 15 120.502 0.057 . 1 . . . . A 98 LEU N . 34977 1 1172 . 1 . 1 99 99 ALA H H 1 10.042 0.033 . 1 . . . . A 99 ALA H . 34977 1 1173 . 1 . 1 99 99 ALA HA H 1 3.511 0.005 . 1 . . . . A 99 ALA HA . 34977 1 1174 . 1 . 1 99 99 ALA HB1 H 1 0.214 0.008 . 1 . . . . A 99 ALA HB1 . 34977 1 1175 . 1 . 1 99 99 ALA HB2 H 1 0.214 0.008 . 1 . . . . A 99 ALA HB2 . 34977 1 1176 . 1 . 1 99 99 ALA HB3 H 1 0.214 0.008 . 1 . . . . A 99 ALA HB3 . 34977 1 1177 . 1 . 1 99 99 ALA C C 13 179.159 0.000 . 1 . . . . A 99 ALA C . 34977 1 1178 . 1 . 1 99 99 ALA CA C 13 55.497 0.089 . 1 . . . . A 99 ALA CA . 34977 1 1179 . 1 . 1 99 99 ALA CB C 13 17.761 0.116 . 1 . . . . A 99 ALA CB . 34977 1 1180 . 1 . 1 99 99 ALA N N 15 122.627 0.062 . 1 . . . . A 99 ALA N . 34977 1 1181 . 1 . 1 100 100 GLU H H 1 8.368 0.014 . 1 . . . . A 100 GLU H . 34977 1 1182 . 1 . 1 100 100 GLU HA H 1 3.585 0.001 . 1 . . . . A 100 GLU HA . 34977 1 1183 . 1 . 1 100 100 GLU HB2 H 1 2.056 0.000 . 1 . . . . A 100 GLU HB2 . 34977 1 1184 . 1 . 1 100 100 GLU HB3 H 1 2.056 0.000 . 1 . . . . A 100 GLU HB3 . 34977 1 1185 . 1 . 1 100 100 GLU HG2 H 1 2.049 0.004 . 2 . . . . A 100 GLU HG2 . 34977 1 1186 . 1 . 1 100 100 GLU HG3 H 1 2.211 0.013 . 2 . . . . A 100 GLU HG3 . 34977 1 1187 . 1 . 1 100 100 GLU C C 13 179.518 0.000 . 1 . . . . A 100 GLU C . 34977 1 1188 . 1 . 1 100 100 GLU CA C 13 59.418 0.023 . 1 . . . . A 100 GLU CA . 34977 1 1189 . 1 . 1 100 100 GLU CB C 13 29.331 0.141 . 1 . . . . A 100 GLU CB . 34977 1 1190 . 1 . 1 100 100 GLU CG C 13 36.119 0.041 . 1 . . . . A 100 GLU CG . 34977 1 1191 . 1 . 1 100 100 GLU N N 15 117.468 0.034 . 1 . . . . A 100 GLU N . 34977 1 1192 . 1 . 1 101 101 GLN H H 1 7.711 0.007 . 1 . . . . A 101 GLN H . 34977 1 1193 . 1 . 1 101 101 GLN HA H 1 4.182 0.006 . 1 . . . . A 101 GLN HA . 34977 1 1194 . 1 . 1 101 101 GLN HB2 H 1 2.311 0.019 . 2 . . . . A 101 GLN HB2 . 34977 1 1195 . 1 . 1 101 101 GLN HB3 H 1 2.461 0.001 . 2 . . . . A 101 GLN HB3 . 34977 1 1196 . 1 . 1 101 101 GLN HG2 H 1 2.738 0.004 . 2 . . . . A 101 GLN HG2 . 34977 1 1197 . 1 . 1 101 101 GLN HG3 H 1 2.456 0.003 . 2 . . . . A 101 GLN HG3 . 34977 1 1198 . 1 . 1 101 101 GLN HE21 H 1 6.988 0.003 . 1 . . . . A 101 GLN HE21 . 34977 1 1199 . 1 . 1 101 101 GLN HE22 H 1 7.400 0.015 . 1 . . . . A 101 GLN HE22 . 34977 1 1200 . 1 . 1 101 101 GLN C C 13 179.513 0.000 . 1 . . . . A 101 GLN C . 34977 1 1201 . 1 . 1 101 101 GLN CA C 13 58.989 0.112 . 1 . . . . A 101 GLN CA . 34977 1 1202 . 1 . 1 101 101 GLN CB C 13 29.629 0.112 . 1 . . . . A 101 GLN CB . 34977 1 1203 . 1 . 1 101 101 GLN CG C 13 34.714 0.105 . 1 . . . . A 101 GLN CG . 34977 1 1204 . 1 . 1 101 101 GLN N N 15 118.878 0.068 . 1 . . . . A 101 GLN N . 34977 1 1205 . 1 . 1 101 101 GLN NE2 N 15 110.919 0.014 . 1 . . . . A 101 GLN NE2 . 34977 1 1206 . 1 . 1 102 102 VAL H H 1 8.657 0.009 . 1 . . . . A 102 VAL H . 34977 1 1207 . 1 . 1 102 102 VAL HA H 1 3.486 0.001 . 1 . . . . A 102 VAL HA . 34977 1 1208 . 1 . 1 102 102 VAL HB H 1 1.819 0.006 . 1 . . . . A 102 VAL HB . 34977 1 1209 . 1 . 1 102 102 VAL HG11 H 1 0.312 0.029 . 2 . . . . A 102 VAL HG11 . 34977 1 1210 . 1 . 1 102 102 VAL HG12 H 1 0.312 0.029 . 2 . . . . A 102 VAL HG12 . 34977 1 1211 . 1 . 1 102 102 VAL HG13 H 1 0.312 0.029 . 2 . . . . A 102 VAL HG13 . 34977 1 1212 . 1 . 1 102 102 VAL HG21 H 1 0.546 0.004 . 2 . . . . A 102 VAL HG21 . 34977 1 1213 . 1 . 1 102 102 VAL HG22 H 1 0.546 0.004 . 2 . . . . A 102 VAL HG22 . 34977 1 1214 . 1 . 1 102 102 VAL HG23 H 1 0.546 0.004 . 2 . . . . A 102 VAL HG23 . 34977 1 1215 . 1 . 1 102 102 VAL C C 13 176.962 0.000 . 1 . . . . A 102 VAL C . 34977 1 1216 . 1 . 1 102 102 VAL CA C 13 66.743 0.068 . 1 . . . . A 102 VAL CA . 34977 1 1217 . 1 . 1 102 102 VAL CB C 13 31.088 0.021 . 1 . . . . A 102 VAL CB . 34977 1 1218 . 1 . 1 102 102 VAL CG1 C 13 21.385 0.000 . 2 . . . . A 102 VAL CG1 . 34977 1 1219 . 1 . 1 102 102 VAL CG2 C 13 24.513 0.027 . 2 . . . . A 102 VAL CG2 . 34977 1 1220 . 1 . 1 102 102 VAL N N 15 122.541 0.065 . 1 . . . . A 102 VAL N . 34977 1 1221 . 1 . 1 103 103 ILE H H 1 7.715 0.009 . 1 . . . . A 103 ILE H . 34977 1 1222 . 1 . 1 103 103 ILE HA H 1 3.606 0.006 . 1 . . . . A 103 ILE HA . 34977 1 1223 . 1 . 1 103 103 ILE HB H 1 1.391 0.003 . 1 . . . . A 103 ILE HB . 34977 1 1224 . 1 . 1 103 103 ILE HG12 H 1 0.616 0.004 . 2 . . . . A 103 ILE HG12 . 34977 1 1225 . 1 . 1 103 103 ILE HG13 H 1 0.738 0.005 . 2 . . . . A 103 ILE HG13 . 34977 1 1226 . 1 . 1 103 103 ILE HG21 H 1 0.394 0.017 . 1 . . . . A 103 ILE HG21 . 34977 1 1227 . 1 . 1 103 103 ILE HG22 H 1 0.394 0.017 . 1 . . . . A 103 ILE HG22 . 34977 1 1228 . 1 . 1 103 103 ILE HG23 H 1 0.394 0.017 . 1 . . . . A 103 ILE HG23 . 34977 1 1229 . 1 . 1 103 103 ILE HD11 H 1 -0.152 0.006 . 1 . . . . A 103 ILE HD11 . 34977 1 1230 . 1 . 1 103 103 ILE HD12 H 1 -0.152 0.006 . 1 . . . . A 103 ILE HD12 . 34977 1 1231 . 1 . 1 103 103 ILE HD13 H 1 -0.152 0.006 . 1 . . . . A 103 ILE HD13 . 34977 1 1232 . 1 . 1 103 103 ILE C C 13 177.598 0.000 . 1 . . . . A 103 ILE C . 34977 1 1233 . 1 . 1 103 103 ILE CA C 13 64.418 0.110 . 1 . . . . A 103 ILE CA . 34977 1 1234 . 1 . 1 103 103 ILE CB C 13 36.609 0.093 . 1 . . . . A 103 ILE CB . 34977 1 1235 . 1 . 1 103 103 ILE CG1 C 13 28.450 0.029 . 1 . . . . A 103 ILE CG1 . 34977 1 1236 . 1 . 1 103 103 ILE CG2 C 13 16.995 0.034 . 1 . . . . A 103 ILE CG2 . 34977 1 1237 . 1 . 1 103 103 ILE CD1 C 13 12.018 0.062 . 1 . . . . A 103 ILE CD1 . 34977 1 1238 . 1 . 1 103 103 ILE N N 15 120.274 0.054 . 1 . . . . A 103 ILE N . 34977 1 1239 . 1 . 1 104 104 ALA H H 1 7.511 0.011 . 1 . . . . A 104 ALA H . 34977 1 1240 . 1 . 1 104 104 ALA HA H 1 4.024 0.008 . 1 . . . . A 104 ALA HA . 34977 1 1241 . 1 . 1 104 104 ALA HB1 H 1 1.399 0.003 . 1 . . . . A 104 ALA HB1 . 34977 1 1242 . 1 . 1 104 104 ALA HB2 H 1 1.399 0.003 . 1 . . . . A 104 ALA HB2 . 34977 1 1243 . 1 . 1 104 104 ALA HB3 H 1 1.399 0.003 . 1 . . . . A 104 ALA HB3 . 34977 1 1244 . 1 . 1 104 104 ALA C C 13 180.803 0.000 . 1 . . . . A 104 ALA C . 34977 1 1245 . 1 . 1 104 104 ALA CA C 13 55.107 0.095 . 1 . . . . A 104 ALA CA . 34977 1 1246 . 1 . 1 104 104 ALA CB C 13 18.178 0.107 . 1 . . . . A 104 ALA CB . 34977 1 1247 . 1 . 1 104 104 ALA N N 15 122.150 0.095 . 1 . . . . A 104 ALA N . 34977 1 1248 . 1 . 1 105 105 THR H H 1 7.985 0.013 . 1 . . . . A 105 THR H . 34977 1 1249 . 1 . 1 105 105 THR HA H 1 3.948 0.003 . 1 . . . . A 105 THR HA . 34977 1 1250 . 1 . 1 105 105 THR HB H 1 4.072 0.026 . 1 . . . . A 105 THR HB . 34977 1 1251 . 1 . 1 105 105 THR HG21 H 1 1.016 0.006 . 1 . . . . A 105 THR HG21 . 34977 1 1252 . 1 . 1 105 105 THR HG22 H 1 1.016 0.006 . 1 . . . . A 105 THR HG22 . 34977 1 1253 . 1 . 1 105 105 THR HG23 H 1 1.016 0.006 . 1 . . . . A 105 THR HG23 . 34977 1 1254 . 1 . 1 105 105 THR C C 13 176.068 0.000 . 1 . . . . A 105 THR C . 34977 1 1255 . 1 . 1 105 105 THR CA C 13 66.758 0.118 . 1 . . . . A 105 THR CA . 34977 1 1256 . 1 . 1 105 105 THR CB C 13 68.486 0.148 . 1 . . . . A 105 THR CB . 34977 1 1257 . 1 . 1 105 105 THR CG2 C 13 21.964 0.005 . 1 . . . . A 105 THR CG2 . 34977 1 1258 . 1 . 1 105 105 THR N N 15 115.285 0.060 . 1 . . . . A 105 THR N . 34977 1 1259 . 1 . 1 106 106 TRP H H 1 8.609 0.009 . 1 . . . . A 106 TRP H . 34977 1 1260 . 1 . 1 106 106 TRP HA H 1 3.947 0.015 . 1 . . . . A 106 TRP HA . 34977 1 1261 . 1 . 1 106 106 TRP HB2 H 1 2.969 0.006 . 2 . . . . A 106 TRP HB2 . 34977 1 1262 . 1 . 1 106 106 TRP HB3 H 1 3.235 0.006 . 2 . . . . A 106 TRP HB3 . 34977 1 1263 . 1 . 1 106 106 TRP HD1 H 1 6.551 0.004 . 1 . . . . A 106 TRP HD1 . 34977 1 1264 . 1 . 1 106 106 TRP HE3 H 1 6.549 0.012 . 1 . . . . A 106 TRP HE3 . 34977 1 1265 . 1 . 1 106 106 TRP HZ2 H 1 6.558 0.014 . 1 . . . . A 106 TRP HZ2 . 34977 1 1266 . 1 . 1 106 106 TRP C C 13 177.372 0.000 . 1 . . . . A 106 TRP C . 34977 1 1267 . 1 . 1 106 106 TRP CA C 13 60.297 0.080 . 1 . . . . A 106 TRP CA . 34977 1 1268 . 1 . 1 106 106 TRP CB C 13 28.820 0.058 . 1 . . . . A 106 TRP CB . 34977 1 1269 . 1 . 1 106 106 TRP N N 15 123.801 0.058 . 1 . . . . A 106 TRP N . 34977 1 1270 . 1 . 1 107 107 GLN H H 1 7.745 0.008 . 1 . . . . A 107 GLN H . 34977 1 1271 . 1 . 1 107 107 GLN HA H 1 3.627 0.003 . 1 . . . . A 107 GLN HA . 34977 1 1272 . 1 . 1 107 107 GLN HB2 H 1 1.924 0.000 . 2 . . . . A 107 GLN HB2 . 34977 1 1273 . 1 . 1 107 107 GLN HB3 H 1 2.021 0.000 . 2 . . . . A 107 GLN HB3 . 34977 1 1274 . 1 . 1 107 107 GLN HG2 H 1 2.233 0.005 . 2 . . . . A 107 GLN HG2 . 34977 1 1275 . 1 . 1 107 107 GLN HG3 H 1 2.337 0.003 . 2 . . . . A 107 GLN HG3 . 34977 1 1276 . 1 . 1 107 107 GLN HE21 H 1 7.068 0.000 . 1 . . . . A 107 GLN HE21 . 34977 1 1277 . 1 . 1 107 107 GLN HE22 H 1 6.630 0.001 . 1 . . . . A 107 GLN HE22 . 34977 1 1278 . 1 . 1 107 107 GLN C C 13 178.793 0.000 . 1 . . . . A 107 GLN C . 34977 1 1279 . 1 . 1 107 107 GLN CA C 13 58.918 0.088 . 1 . . . . A 107 GLN CA . 34977 1 1280 . 1 . 1 107 107 GLN CB C 13 27.878 0.094 . 1 . . . . A 107 GLN CB . 34977 1 1281 . 1 . 1 107 107 GLN CG C 13 33.810 0.082 . 1 . . . . A 107 GLN CG . 34977 1 1282 . 1 . 1 107 107 GLN N N 15 114.126 0.053 . 1 . . . . A 107 GLN N . 34977 1 1283 . 1 . 1 107 107 GLN NE2 N 15 110.691 0.037 . 1 . . . . A 107 GLN NE2 . 34977 1 1284 . 1 . 1 108 108 GLU H H 1 7.254 0.010 . 1 . . . . A 108 GLU H . 34977 1 1285 . 1 . 1 108 108 GLU HA H 1 3.949 0.002 . 1 . . . . A 108 GLU HA . 34977 1 1286 . 1 . 1 108 108 GLU HB2 H 1 2.083 0.011 . 2 . . . . A 108 GLU HB2 . 34977 1 1287 . 1 . 1 108 108 GLU HB3 H 1 2.106 0.008 . 2 . . . . A 108 GLU HB3 . 34977 1 1288 . 1 . 1 108 108 GLU HG2 H 1 2.219 0.014 . 2 . . . . A 108 GLU HG2 . 34977 1 1289 . 1 . 1 108 108 GLU HG3 H 1 2.276 0.000 . 2 . . . . A 108 GLU HG3 . 34977 1 1290 . 1 . 1 108 108 GLU C C 13 178.893 0.000 . 1 . . . . A 108 GLU C . 34977 1 1291 . 1 . 1 108 108 GLU CA C 13 58.757 0.076 . 1 . . . . A 108 GLU CA . 34977 1 1292 . 1 . 1 108 108 GLU CB C 13 29.629 0.129 . 1 . . . . A 108 GLU CB . 34977 1 1293 . 1 . 1 108 108 GLU CG C 13 35.973 0.130 . 1 . . . . A 108 GLU CG . 34977 1 1294 . 1 . 1 108 108 GLU N N 15 117.723 0.034 . 1 . . . . A 108 GLU N . 34977 1 1295 . 1 . 1 109 109 LEU H H 1 7.873 0.007 . 1 . . . . A 109 LEU H . 34977 1 1296 . 1 . 1 109 109 LEU HA H 1 3.942 0.007 . 1 . . . . A 109 LEU HA . 34977 1 1297 . 1 . 1 109 109 LEU HB2 H 1 1.282 0.002 . 2 . . . . A 109 LEU HB2 . 34977 1 1298 . 1 . 1 109 109 LEU HB3 H 1 1.624 0.000 . 2 . . . . A 109 LEU HB3 . 34977 1 1299 . 1 . 1 109 109 LEU HG H 1 1.535 0.003 . 1 . . . . A 109 LEU HG . 34977 1 1300 . 1 . 1 109 109 LEU HD11 H 1 0.661 0.015 . 2 . . . . A 109 LEU HD11 . 34977 1 1301 . 1 . 1 109 109 LEU HD12 H 1 0.661 0.015 . 2 . . . . A 109 LEU HD12 . 34977 1 1302 . 1 . 1 109 109 LEU HD13 H 1 0.661 0.015 . 2 . . . . A 109 LEU HD13 . 34977 1 1303 . 1 . 1 109 109 LEU HD21 H 1 0.361 0.010 . 2 . . . . A 109 LEU HD21 . 34977 1 1304 . 1 . 1 109 109 LEU HD22 H 1 0.361 0.010 . 2 . . . . A 109 LEU HD22 . 34977 1 1305 . 1 . 1 109 109 LEU HD23 H 1 0.361 0.010 . 2 . . . . A 109 LEU HD23 . 34977 1 1306 . 1 . 1 109 109 LEU C C 13 178.290 0.000 . 1 . . . . A 109 LEU C . 34977 1 1307 . 1 . 1 109 109 LEU CA C 13 57.547 0.083 . 1 . . . . A 109 LEU CA . 34977 1 1308 . 1 . 1 109 109 LEU CB C 13 42.200 0.032 . 1 . . . . A 109 LEU CB . 34977 1 1309 . 1 . 1 109 109 LEU CG C 13 27.360 0.040 . 1 . . . . A 109 LEU CG . 34977 1 1310 . 1 . 1 109 109 LEU CD1 C 13 24.630 0.011 . 2 . . . . A 109 LEU CD1 . 34977 1 1311 . 1 . 1 109 109 LEU CD2 C 13 24.595 0.064 . 2 . . . . A 109 LEU CD2 . 34977 1 1312 . 1 . 1 109 109 LEU N N 15 119.571 0.069 . 1 . . . . A 109 LEU N . 34977 1 1313 . 1 . 1 110 110 LEU H H 1 7.462 0.010 . 1 . . . . A 110 LEU H . 34977 1 1314 . 1 . 1 110 110 LEU HA H 1 4.001 0.010 . 1 . . . . A 110 LEU HA . 34977 1 1315 . 1 . 1 110 110 LEU HB2 H 1 1.304 0.012 . 2 . . . . A 110 LEU HB2 . 34977 1 1316 . 1 . 1 110 110 LEU HB3 H 1 1.423 0.004 . 2 . . . . A 110 LEU HB3 . 34977 1 1317 . 1 . 1 110 110 LEU HG H 1 0.859 0.000 . 1 . . . . A 110 LEU HG . 34977 1 1318 . 1 . 1 110 110 LEU HD11 H 1 0.540 0.002 . 2 . . . . A 110 LEU HD11 . 34977 1 1319 . 1 . 1 110 110 LEU HD12 H 1 0.540 0.002 . 2 . . . . A 110 LEU HD12 . 34977 1 1320 . 1 . 1 110 110 LEU HD13 H 1 0.540 0.002 . 2 . . . . A 110 LEU HD13 . 34977 1 1321 . 1 . 1 110 110 LEU HD21 H 1 0.385 0.009 . 2 . . . . A 110 LEU HD21 . 34977 1 1322 . 1 . 1 110 110 LEU HD22 H 1 0.385 0.009 . 2 . . . . A 110 LEU HD22 . 34977 1 1323 . 1 . 1 110 110 LEU HD23 H 1 0.385 0.009 . 2 . . . . A 110 LEU HD23 . 34977 1 1324 . 1 . 1 110 110 LEU C C 13 176.937 0.000 . 1 . . . . A 110 LEU C . 34977 1 1325 . 1 . 1 110 110 LEU CA C 13 55.022 0.170 . 1 . . . . A 110 LEU CA . 34977 1 1326 . 1 . 1 110 110 LEU CB C 13 41.895 0.055 . 1 . . . . A 110 LEU CB . 34977 1 1327 . 1 . 1 110 110 LEU CD1 C 13 22.779 0.027 . 2 . . . . A 110 LEU CD1 . 34977 1 1328 . 1 . 1 110 110 LEU CD2 C 13 24.998 0.001 . 2 . . . . A 110 LEU CD2 . 34977 1 1329 . 1 . 1 110 110 LEU N N 15 116.198 0.042 . 1 . . . . A 110 LEU N . 34977 1 1330 . 1 . 1 111 111 LYS H H 1 7.066 0.011 . 1 . . . . A 111 LYS H . 34977 1 1331 . 1 . 1 111 111 LYS HA H 1 4.055 0.000 . 1 . . . . A 111 LYS HA . 34977 1 1332 . 1 . 1 111 111 LYS HB2 H 1 1.776 0.001 . 2 . . . . A 111 LYS HB2 . 34977 1 1333 . 1 . 1 111 111 LYS HB3 H 1 1.776 0.000 . 2 . . . . A 111 LYS HB3 . 34977 1 1334 . 1 . 1 111 111 LYS HG2 H 1 1.455 0.000 . 2 . . . . A 111 LYS HG2 . 34977 1 1335 . 1 . 1 111 111 LYS HG3 H 1 1.377 0.000 . 2 . . . . A 111 LYS HG3 . 34977 1 1336 . 1 . 1 111 111 LYS HD2 H 1 1.599 0.001 . 1 . . . . A 111 LYS HD2 . 34977 1 1337 . 1 . 1 111 111 LYS HD3 H 1 1.599 0.001 . 1 . . . . A 111 LYS HD3 . 34977 1 1338 . 1 . 1 111 111 LYS C C 13 175.583 0.000 . 1 . . . . A 111 LYS C . 34977 1 1339 . 1 . 1 111 111 LYS CA C 13 57.408 0.093 . 1 . . . . A 111 LYS CA . 34977 1 1340 . 1 . 1 111 111 LYS CB C 13 33.071 0.061 . 1 . . . . A 111 LYS CB . 34977 1 1341 . 1 . 1 111 111 LYS CG C 13 24.782 0.060 . 1 . . . . A 111 LYS CG . 34977 1 1342 . 1 . 1 111 111 LYS CD C 13 29.554 0.111 . 1 . . . . A 111 LYS CD . 34977 1 1343 . 1 . 1 111 111 LYS CE C 13 42.226 0.000 . 1 . . . . A 111 LYS CE . 34977 1 1344 . 1 . 1 111 111 LYS N N 15 119.614 0.040 . 1 . . . . A 111 LYS N . 34977 1 1345 . 1 . 1 112 112 ASN H H 1 7.746 0.012 . 1 . . . . A 112 ASN H . 34977 1 1346 . 1 . 1 112 112 ASN HA H 1 4.398 0.002 . 1 . . . . A 112 ASN HA . 34977 1 1347 . 1 . 1 112 112 ASN HB2 H 1 2.560 0.007 . 2 . . . . A 112 ASN HB2 . 34977 1 1348 . 1 . 1 112 112 ASN HB3 H 1 2.704 0.005 . 2 . . . . A 112 ASN HB3 . 34977 1 1349 . 1 . 1 112 112 ASN HD21 H 1 7.445 0.002 . 1 . . . . A 112 ASN HD21 . 34977 1 1350 . 1 . 1 112 112 ASN HD22 H 1 6.775 0.000 . 1 . . . . A 112 ASN HD22 . 34977 1 1351 . 1 . 1 112 112 ASN CA C 13 54.968 0.015 . 1 . . . . A 112 ASN CA . 34977 1 1352 . 1 . 1 112 112 ASN CB C 13 40.711 0.035 . 1 . . . . A 112 ASN CB . 34977 1 1353 . 1 . 1 112 112 ASN N N 15 124.478 0.043 . 1 . . . . A 112 ASN N . 34977 1 1354 . 1 . 1 112 112 ASN ND2 N 15 112.797 0.063 . 1 . . . . A 112 ASN ND2 . 34977 1 stop_ save_