data_4431 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4431 _Entry.Title ; Structure of the Soluble Methane Monooxygenase Regulatory Protein B ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-10-04 _Entry.Accession_date 1999-10-05 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 K. Walters . J. . 4431 2 G. Gassner . T. . 4431 3 S. Lippard . J. . 4431 4 G. Wagner . . . 4431 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4431 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 794 4431 '13C chemical shifts' 241 4431 '15N chemical shifts' 151 4431 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 . . 2003-01-09 . update BMRB 'corrected chemical shift referencing annotation for 13C' 4431 2 . . 2000-05-11 . update author 'Chemical shift for residue 89 CA removed.' 4431 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4431 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99324156 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Walters, K. J., Gassner, G. T., Lippard, S. J., and Wagner, G., "Structure of the soluble methane monooxygenase regulatory protein B," Proc Natl Acad Sci U S A. 1999 96(14):7877-82. ; _Citation.Title 'Structure of the soluble methane monooxygenase regulatory protein B' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences, U.S.A.' _Citation.Journal_volume 96 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 7877 _Citation.Page_last 7882 _Citation.Year 1999 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 K. Walters . J. . 4431 1 2 G. Gassner . T. . 4431 1 3 S. Lippard . J. . 4431 1 4 G. Wagner . . . 4431 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'hydroxylase regulatory protein' 4431 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_MMOB _Assembly.Sf_category assembly _Assembly.Sf_framecode system_MMOB _Assembly.Entry_ID 4431 _Assembly.ID 1 _Assembly.Name 'methane monooxygenase regulatory protein B' _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 'not reported' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number n/a _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4431 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 MMOB 1 $MMOB . . . native . . . . . 4431 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1CKV . . . . . . 4431 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'methane monooxygenase regulatory protein B' system 4431 1 MMOB abbreviation 4431 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'regulatory protein' 4431 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MMOB _Entity.Sf_category entity _Entity.Sf_framecode MMOB _Entity.Entry_ID 4431 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'methane monooxygenase regulatory protein B' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MSVNSNAYDAGIMGLKGKDF ADQFFADENQVVHESDTVVL VLKKSDEINTFIEEILLTDY KKNVNPTVNVEDRAGYWWIK ANGKIEVDCDEISELLGRQF NVYDFLVDVSSTIGRAYTLG NKFTITSELMGLDRKLEDYH A ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 141 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 17463 . MMOB . . . . . 100.00 141 100.00 100.00 3.08e-97 . . . . 4431 1 2 no PDB 1CKV . "Structure Of The Soluble Methane Monooxygenase Regulatory Protein B" . . . . . 100.00 141 100.00 100.00 3.08e-97 . . . . 4431 1 3 no PDB 4GAM . "Complex Structure Of Methane Monooxygenase Hydroxylase And Regulatory Subunit" . . . . . 100.00 141 100.00 100.00 3.08e-97 . . . . 4431 1 4 no GB AAF04158 . "soluble methane monooxygenase regulatory protein B [Methylococcus capsulatus]" . . . . . 100.00 141 100.00 100.00 3.08e-97 . . . . 4431 1 5 no GB AAU92726 . "methane monooxygenase, B subunit [Methylococcus capsulatus str. Bath]" . . . . . 100.00 141 100.00 100.00 3.08e-97 . . . . 4431 1 6 no REF WP_010960484 . "methane monooxygenase regulatory protein B [Methylococcus capsulatus]" . . . . . 100.00 141 100.00 100.00 3.08e-97 . . . . 4431 1 7 no SP P18797 . "RecName: Full=Methane monooxygenase regulatory protein B" . . . . . 100.00 141 100.00 100.00 3.08e-97 . . . . 4431 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'methane monooxygenase regulatory protein B' common 4431 1 none variant 4431 1 MMOB abbreviation 4431 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 4431 1 2 . SER . 4431 1 3 . VAL . 4431 1 4 . ASN . 4431 1 5 . SER . 4431 1 6 . ASN . 4431 1 7 . ALA . 4431 1 8 . TYR . 4431 1 9 . ASP . 4431 1 10 . ALA . 4431 1 11 . GLY . 4431 1 12 . ILE . 4431 1 13 . MET . 4431 1 14 . GLY . 4431 1 15 . LEU . 4431 1 16 . LYS . 4431 1 17 . GLY . 4431 1 18 . LYS . 4431 1 19 . ASP . 4431 1 20 . PHE . 4431 1 21 . ALA . 4431 1 22 . ASP . 4431 1 23 . GLN . 4431 1 24 . PHE . 4431 1 25 . PHE . 4431 1 26 . ALA . 4431 1 27 . ASP . 4431 1 28 . GLU . 4431 1 29 . ASN . 4431 1 30 . GLN . 4431 1 31 . VAL . 4431 1 32 . VAL . 4431 1 33 . HIS . 4431 1 34 . GLU . 4431 1 35 . SER . 4431 1 36 . ASP . 4431 1 37 . THR . 4431 1 38 . VAL . 4431 1 39 . VAL . 4431 1 40 . LEU . 4431 1 41 . VAL . 4431 1 42 . LEU . 4431 1 43 . LYS . 4431 1 44 . LYS . 4431 1 45 . SER . 4431 1 46 . ASP . 4431 1 47 . GLU . 4431 1 48 . ILE . 4431 1 49 . ASN . 4431 1 50 . THR . 4431 1 51 . PHE . 4431 1 52 . ILE . 4431 1 53 . GLU . 4431 1 54 . GLU . 4431 1 55 . ILE . 4431 1 56 . LEU . 4431 1 57 . LEU . 4431 1 58 . THR . 4431 1 59 . ASP . 4431 1 60 . TYR . 4431 1 61 . LYS . 4431 1 62 . LYS . 4431 1 63 . ASN . 4431 1 64 . VAL . 4431 1 65 . ASN . 4431 1 66 . PRO . 4431 1 67 . THR . 4431 1 68 . VAL . 4431 1 69 . ASN . 4431 1 70 . VAL . 4431 1 71 . GLU . 4431 1 72 . ASP . 4431 1 73 . ARG . 4431 1 74 . ALA . 4431 1 75 . GLY . 4431 1 76 . TYR . 4431 1 77 . TRP . 4431 1 78 . TRP . 4431 1 79 . ILE . 4431 1 80 . LYS . 4431 1 81 . ALA . 4431 1 82 . ASN . 4431 1 83 . GLY . 4431 1 84 . LYS . 4431 1 85 . ILE . 4431 1 86 . GLU . 4431 1 87 . VAL . 4431 1 88 . ASP . 4431 1 89 . CYS . 4431 1 90 . ASP . 4431 1 91 . GLU . 4431 1 92 . ILE . 4431 1 93 . SER . 4431 1 94 . GLU . 4431 1 95 . LEU . 4431 1 96 . LEU . 4431 1 97 . GLY . 4431 1 98 . ARG . 4431 1 99 . GLN . 4431 1 100 . PHE . 4431 1 101 . ASN . 4431 1 102 . VAL . 4431 1 103 . TYR . 4431 1 104 . ASP . 4431 1 105 . PHE . 4431 1 106 . LEU . 4431 1 107 . VAL . 4431 1 108 . ASP . 4431 1 109 . VAL . 4431 1 110 . SER . 4431 1 111 . SER . 4431 1 112 . THR . 4431 1 113 . ILE . 4431 1 114 . GLY . 4431 1 115 . ARG . 4431 1 116 . ALA . 4431 1 117 . TYR . 4431 1 118 . THR . 4431 1 119 . LEU . 4431 1 120 . GLY . 4431 1 121 . ASN . 4431 1 122 . LYS . 4431 1 123 . PHE . 4431 1 124 . THR . 4431 1 125 . ILE . 4431 1 126 . THR . 4431 1 127 . SER . 4431 1 128 . GLU . 4431 1 129 . LEU . 4431 1 130 . MET . 4431 1 131 . GLY . 4431 1 132 . LEU . 4431 1 133 . ASP . 4431 1 134 . ARG . 4431 1 135 . LYS . 4431 1 136 . LEU . 4431 1 137 . GLU . 4431 1 138 . ASP . 4431 1 139 . TYR . 4431 1 140 . HIS . 4431 1 141 . ALA . 4431 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 . MET 1 1 4431 1 . SER 2 2 4431 1 . VAL 3 3 4431 1 . ASN 4 4 4431 1 . SER 5 5 4431 1 . ASN 6 6 4431 1 . ALA 7 7 4431 1 . TYR 8 8 4431 1 . ASP 9 9 4431 1 . ALA 10 10 4431 1 . GLY 11 11 4431 1 . ILE 12 12 4431 1 . MET 13 13 4431 1 . GLY 14 14 4431 1 . LEU 15 15 4431 1 . LYS 16 16 4431 1 . GLY 17 17 4431 1 . LYS 18 18 4431 1 . ASP 19 19 4431 1 . PHE 20 20 4431 1 . ALA 21 21 4431 1 . ASP 22 22 4431 1 . GLN 23 23 4431 1 . PHE 24 24 4431 1 . PHE 25 25 4431 1 . ALA 26 26 4431 1 . ASP 27 27 4431 1 . GLU 28 28 4431 1 . ASN 29 29 4431 1 . GLN 30 30 4431 1 . VAL 31 31 4431 1 . VAL 32 32 4431 1 . HIS 33 33 4431 1 . GLU 34 34 4431 1 . SER 35 35 4431 1 . ASP 36 36 4431 1 . THR 37 37 4431 1 . VAL 38 38 4431 1 . VAL 39 39 4431 1 . LEU 40 40 4431 1 . VAL 41 41 4431 1 . LEU 42 42 4431 1 . LYS 43 43 4431 1 . LYS 44 44 4431 1 . SER 45 45 4431 1 . ASP 46 46 4431 1 . GLU 47 47 4431 1 . ILE 48 48 4431 1 . ASN 49 49 4431 1 . THR 50 50 4431 1 . PHE 51 51 4431 1 . ILE 52 52 4431 1 . GLU 53 53 4431 1 . GLU 54 54 4431 1 . ILE 55 55 4431 1 . LEU 56 56 4431 1 . LEU 57 57 4431 1 . THR 58 58 4431 1 . ASP 59 59 4431 1 . TYR 60 60 4431 1 . LYS 61 61 4431 1 . LYS 62 62 4431 1 . ASN 63 63 4431 1 . VAL 64 64 4431 1 . ASN 65 65 4431 1 . PRO 66 66 4431 1 . THR 67 67 4431 1 . VAL 68 68 4431 1 . ASN 69 69 4431 1 . VAL 70 70 4431 1 . GLU 71 71 4431 1 . ASP 72 72 4431 1 . ARG 73 73 4431 1 . ALA 74 74 4431 1 . GLY 75 75 4431 1 . TYR 76 76 4431 1 . TRP 77 77 4431 1 . TRP 78 78 4431 1 . ILE 79 79 4431 1 . LYS 80 80 4431 1 . ALA 81 81 4431 1 . ASN 82 82 4431 1 . GLY 83 83 4431 1 . LYS 84 84 4431 1 . ILE 85 85 4431 1 . GLU 86 86 4431 1 . VAL 87 87 4431 1 . ASP 88 88 4431 1 . CYS 89 89 4431 1 . ASP 90 90 4431 1 . GLU 91 91 4431 1 . ILE 92 92 4431 1 . SER 93 93 4431 1 . GLU 94 94 4431 1 . LEU 95 95 4431 1 . LEU 96 96 4431 1 . GLY 97 97 4431 1 . ARG 98 98 4431 1 . GLN 99 99 4431 1 . PHE 100 100 4431 1 . ASN 101 101 4431 1 . VAL 102 102 4431 1 . TYR 103 103 4431 1 . ASP 104 104 4431 1 . PHE 105 105 4431 1 . LEU 106 106 4431 1 . VAL 107 107 4431 1 . ASP 108 108 4431 1 . VAL 109 109 4431 1 . SER 110 110 4431 1 . SER 111 111 4431 1 . THR 112 112 4431 1 . ILE 113 113 4431 1 . GLY 114 114 4431 1 . ARG 115 115 4431 1 . ALA 116 116 4431 1 . TYR 117 117 4431 1 . THR 118 118 4431 1 . LEU 119 119 4431 1 . GLY 120 120 4431 1 . ASN 121 121 4431 1 . LYS 122 122 4431 1 . PHE 123 123 4431 1 . THR 124 124 4431 1 . ILE 125 125 4431 1 . THR 126 126 4431 1 . SER 127 127 4431 1 . GLU 128 128 4431 1 . LEU 129 129 4431 1 . MET 130 130 4431 1 . GLY 131 131 4431 1 . LEU 132 132 4431 1 . ASP 133 133 4431 1 . ARG 134 134 4431 1 . LYS 135 135 4431 1 . LEU 136 136 4431 1 . GLU 137 137 4431 1 . ASP 138 138 4431 1 . TYR 139 139 4431 1 . HIS 140 140 4431 1 . ALA 141 141 4431 1 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 4431 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $MMOB . 414 organism . 'Methylococcus capsulatus' 'Methylococcus capsulatus' . . Eubacteria . Methylococcus capsulatus . . . . . . . . . . . . . . . . . . . . . 4431 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 4431 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $MMOB . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4431 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4431 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'methane monooxygenase regulatory protein B' '[U-13C 100%; U-15N 100%]' . . 1 $MMOB . . 1 . . mM . . . . 4431 1 2 phosphate . . . . . . . 50 . . mM . . . . 4431 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4431 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.1 n/a 4431 1 temperature 298 0.1 K 4431 1 'ionic strength' 0.05 . M 4431 1 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 4431 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 4431 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 4431 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 4431 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_NMR_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_5 _NMR_spectrometer.Entry_ID 4431 _NMR_spectrometer.ID 5 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4431 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 500 . . . 4431 1 2 NMR_spectrometer_2 Varian INOVA . 750 . . . 4431 1 3 NMR_spectrometer_3 Bruker DMX . 600 . . . 4431 1 4 NMR_spectrometer_4 Varian UnityPlus . 400 . . . 4431 1 5 NMR_spectrometer_5 Varian Unity . 500 . . . 4431 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 4431 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4431 1 2 HN(CA)CO . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4431 1 3 HNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4431 1 4 HN(CO)CA . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4431 1 5 HNHA . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4431 1 6 HCCH-TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4431 1 7 HC(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4431 1 8 H(CCO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4431 1 9 HNHB . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4431 1 10 NOESY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4431 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4431 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4431 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HN(CA)CO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4431 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4431 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HN(CO)CA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4431 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4431 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HCCH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4431 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HC(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 4431 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name H(CCO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 4431 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name HNHB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 4431 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 4431 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4431 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; The reference is to TMS and 2.81 ppm should be added to all carbon values when compared with TSP. ; loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct . internal cylindrical parallel_to_Bo 1 $entry_citation . . 1 $entry_citation 4431 1 C 13 TMS 'methyl protons' . . . . ppm 0.00 internal direct . internal cylindrical parallel_to_Bo 1 $entry_citation . . 1 $entry_citation 4431 1 N 15 TSP 'methyl protons' . . . . ppm 0.00 internal direct . internal cylindrical parallel_to_Bo 1 $entry_citation . . 1 $entry_citation 4431 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_set_1 _Assigned_chem_shift_list.Entry_ID 4431 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 HNCO 1 $sample_1 . 4431 1 2 HN(CA)CO 1 $sample_1 . 4431 1 3 HNCA 1 $sample_1 . 4431 1 4 HN(CO)CA 1 $sample_1 . 4431 1 5 HNHA 1 $sample_1 . 4431 1 6 HCCH-TOCSY 1 $sample_1 . 4431 1 7 HC(CO)NH 1 $sample_1 . 4431 1 8 H(CCO)NH 1 $sample_1 . 4431 1 9 HNHB 1 $sample_1 . 4431 1 10 NOESY 1 $sample_1 . 4431 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 ASN HB2 H 1 2.76 . . 2 . . . . . . . . 4431 1 2 . 1 1 4 4 ASN HB3 H 1 2.65 . . 2 . . . . . . . . 4431 1 3 . 1 1 5 5 SER N N 15 116.5 . . 1 . . . . . . . . 4431 1 4 . 1 1 5 5 SER H H 1 8.26 . . 1 . . . . . . . . 4431 1 5 . 1 1 5 5 SER CA C 13 51.1 . . 1 . . . . . . . . 4431 1 6 . 1 1 5 5 SER HA H 1 4.30 . . 1 . . . . . . . . 4431 1 7 . 1 1 5 5 SER CB C 13 63.8 . . 1 . . . . . . . . 4431 1 8 . 1 1 5 5 SER HB2 H 1 3.82 . . 2 . . . . . . . . 4431 1 9 . 1 1 5 5 SER HB3 H 1 3.73 . . 2 . . . . . . . . 4431 1 10 . 1 1 6 6 ASN N N 15 120.2 . . 1 . . . . . . . . 4431 1 11 . 1 1 6 6 ASN H H 1 8.36 . . 1 . . . . . . . . 4431 1 12 . 1 1 6 6 ASN CA C 13 45.8 . . 1 . . . . . . . . 4431 1 13 . 1 1 6 6 ASN HA H 1 4.59 . . 1 . . . . . . . . 4431 1 14 . 1 1 6 6 ASN CB C 13 31.3 . . 1 . . . . . . . . 4431 1 15 . 1 1 6 6 ASN HB2 H 1 2.66 . . 2 . . . . . . . . 4431 1 16 . 1 1 7 7 ALA N N 15 123.4 . . 1 . . . . . . . . 4431 1 17 . 1 1 7 7 ALA H H 1 8.05 . . 1 . . . . . . . . 4431 1 18 . 1 1 7 7 ALA CA C 13 45.5 . . 1 . . . . . . . . 4431 1 19 . 1 1 7 7 ALA HA H 1 4.13 . . 1 . . . . . . . . 4431 1 20 . 1 1 7 7 ALA CB C 13 11.3 . . 1 . . . . . . . . 4431 1 21 . 1 1 7 7 ALA HB1 H 1 1.18 . . 1 . . . . . . . . 4431 1 22 . 1 1 7 7 ALA HB2 H 1 1.18 . . 1 . . . . . . . . 4431 1 23 . 1 1 7 7 ALA HB3 H 1 1.18 . . 1 . . . . . . . . 4431 1 24 . 1 1 8 8 TYR N N 15 118.4 . . 1 . . . . . . . . 4431 1 25 . 1 1 8 8 TYR H H 1 7.97 . . 1 . . . . . . . . 4431 1 26 . 1 1 8 8 TYR CA C 13 50.5 . . 1 . . . . . . . . 4431 1 27 . 1 1 8 8 TYR HA H 1 4.38 . . 1 . . . . . . . . 4431 1 28 . 1 1 8 8 TYR CB C 13 31.4 . . 1 . . . . . . . . 4431 1 29 . 1 1 8 8 TYR HB2 H 1 2.89 . . 2 . . . . . . . . 4431 1 30 . 1 1 8 8 TYR HB3 H 1 2.82 . . 2 . . . . . . . . 4431 1 31 . 1 1 8 8 TYR HD1 H 1 6.95 . . 3 . . . . . . . . 4431 1 32 . 1 1 8 8 TYR HE1 H 1 7.1 . . 3 . . . . . . . . 4431 1 33 . 1 1 9 9 ASP N N 15 122.2 . . 1 . . . . . . . . 4431 1 34 . 1 1 9 9 ASP H H 1 7.96 . . 1 . . . . . . . . 4431 1 35 . 1 1 9 9 ASP CA C 13 45.8 . . 1 . . . . . . . . 4431 1 36 . 1 1 9 9 ASP HA H 1 4.44 . . 1 . . . . . . . . 4431 1 37 . 1 1 9 9 ASP CB C 13 33.6 . . 1 . . . . . . . . 4431 1 38 . 1 1 9 9 ASP HB2 H 1 2.58 . . 2 . . . . . . . . 4431 1 39 . 1 1 9 9 ASP HB3 H 1 2.50 . . 2 . . . . . . . . 4431 1 40 . 1 1 10 10 ALA N N 15 124.4 . . 1 . . . . . . . . 4431 1 41 . 1 1 10 10 ALA H H 1 8.13 . . 1 . . . . . . . . 4431 1 42 . 1 1 10 10 ALA CA C 13 45.5 . . 1 . . . . . . . . 4431 1 43 . 1 1 10 10 ALA HA H 1 4.09 . . 1 . . . . . . . . 4431 1 44 . 1 1 10 10 ALA CB C 13 11.3 . . 1 . . . . . . . . 4431 1 45 . 1 1 10 10 ALA HB1 H 1 1.32 . . 1 . . . . . . . . 4431 1 46 . 1 1 10 10 ALA HB2 H 1 1.32 . . 1 . . . . . . . . 4431 1 47 . 1 1 10 10 ALA HB3 H 1 1.32 . . 1 . . . . . . . . 4431 1 48 . 1 1 11 11 GLY N N 15 106.7 . . 1 . . . . . . . . 4431 1 49 . 1 1 11 11 GLY H H 1 8.28 . . 1 . . . . . . . . 4431 1 50 . 1 1 11 11 GLY HA2 H 1 3.83 . . 2 . . . . . . . . 4431 1 51 . 1 1 12 12 ILE N N 15 119.2 . . 1 . . . . . . . . 4431 1 52 . 1 1 12 12 ILE H H 1 7.75 . . 1 . . . . . . . . 4431 1 53 . 1 1 12 12 ILE CA C 13 54.3 . . 1 . . . . . . . . 4431 1 54 . 1 1 12 12 ILE HA H 1 4.04 . . 1 . . . . . . . . 4431 1 55 . 1 1 12 12 ILE CB C 13 30.8 . . 1 . . . . . . . . 4431 1 56 . 1 1 12 12 ILE HB H 1 1.77 . . 1 . . . . . . . . 4431 1 57 . 1 1 12 12 ILE HG12 H 1 1.32 . . 2 . . . . . . . . 4431 1 58 . 1 1 12 12 ILE HG13 H 1 1.05 . . 2 . . . . . . . . 4431 1 59 . 1 1 12 12 ILE HG21 H 1 0.77 . . 1 . . . . . . . . 4431 1 60 . 1 1 12 12 ILE HG22 H 1 0.77 . . 1 . . . . . . . . 4431 1 61 . 1 1 12 12 ILE HG23 H 1 0.77 . . 1 . . . . . . . . 4431 1 62 . 1 1 12 12 ILE HD11 H 1 0.69 . . 1 . . . . . . . . 4431 1 63 . 1 1 12 12 ILE HD12 H 1 0.69 . . 1 . . . . . . . . 4431 1 64 . 1 1 12 12 ILE HD13 H 1 0.69 . . 1 . . . . . . . . 4431 1 65 . 1 1 12 12 ILE CG1 C 13 19.8 . . 4 . . . . . . . . 4431 1 66 . 1 1 12 12 ILE CG2 C 13 10.1 . . 4 . . . . . . . . 4431 1 67 . 1 1 12 12 ILE CD1 C 13 5.4 . . 1 . . . . . . . . 4431 1 68 . 1 1 13 13 MET N N 15 121.6 . . 1 . . . . . . . . 4431 1 69 . 1 1 13 13 MET H H 1 8.21 . . 1 . . . . . . . . 4431 1 70 . 1 1 13 13 MET CA C 13 47.7 . . 1 . . . . . . . . 4431 1 71 . 1 1 13 13 MET HA H 1 4.34 . . 1 . . . . . . . . 4431 1 72 . 1 1 13 13 MET HB2 H 1 1.95 . . 2 . . . . . . . . 4431 1 73 . 1 1 13 13 MET HG2 H 1 2.48 . . 2 . . . . . . . . 4431 1 74 . 1 1 13 13 MET HG3 H 1 2.40 . . 2 . . . . . . . . 4431 1 75 . 1 1 13 13 MET HE1 H 1 1.91 . . 1 . . . . . . . . 4431 1 76 . 1 1 13 13 MET HE2 H 1 1.91 . . 1 . . . . . . . . 4431 1 77 . 1 1 13 13 MET HE3 H 1 1.91 . . 1 . . . . . . . . 4431 1 78 . 1 1 13 13 MET CG C 13 24.8 . . 1 . . . . . . . . 4431 1 79 . 1 1 13 13 MET CE C 13 9.5 . . 1 . . . . . . . . 4431 1 80 . 1 1 14 14 GLY N N 15 108.5 . . 1 . . . . . . . . 4431 1 81 . 1 1 14 14 GLY H H 1 8.11 . . 1 . . . . . . . . 4431 1 82 . 1 1 14 14 GLY HA2 H 1 3.82 . . 2 . . . . . . . . 4431 1 83 . 1 1 15 15 LEU N N 15 120.7 . . 1 . . . . . . . . 4431 1 84 . 1 1 15 15 LEU H H 1 7.91 . . 1 . . . . . . . . 4431 1 85 . 1 1 15 15 LEU CA C 13 48.0 . . 1 . . . . . . . . 4431 1 86 . 1 1 15 15 LEU HA H 1 4.20 . . 1 . . . . . . . . 4431 1 87 . 1 1 15 15 LEU CB C 13 34.8 . . 1 . . . . . . . . 4431 1 88 . 1 1 15 15 LEU HB2 H 1 1.50 . . 2 . . . . . . . . 4431 1 89 . 1 1 15 15 LEU HB3 H 1 1.44 . . 2 . . . . . . . . 4431 1 90 . 1 1 15 15 LEU HD11 H 1 0.76 . . 2 . . . . . . . . 4431 1 91 . 1 1 15 15 LEU HD12 H 1 0.76 . . 2 . . . . . . . . 4431 1 92 . 1 1 15 15 LEU HD13 H 1 0.76 . . 2 . . . . . . . . 4431 1 93 . 1 1 15 15 LEU CD1 C 13 17.3 . . 2 . . . . . . . . 4431 1 94 . 1 1 16 16 LYS N N 15 121.0 . . 1 . . . . . . . . 4431 1 95 . 1 1 16 16 LYS H H 1 8.20 . . 1 . . . . . . . . 4431 1 96 . 1 1 16 16 LYS CA C 13 48.6 . . 1 . . . . . . . . 4431 1 97 . 1 1 16 16 LYS HA H 1 4.21 . . 1 . . . . . . . . 4431 1 98 . 1 1 16 16 LYS CB C 13 22.9 . . 1 . . . . . . . . 4431 1 99 . 1 1 16 16 LYS HB2 H 1 1.71 . . 2 . . . . . . . . 4431 1 100 . 1 1 16 16 LYS HB3 H 1 1.61 . . 2 . . . . . . . . 4431 1 101 . 1 1 16 16 LYS HG2 H 1 1.29 . . 2 . . . . . . . . 4431 1 102 . 1 1 16 16 LYS HD2 H 1 1.49 . . 2 . . . . . . . . 4431 1 103 . 1 1 16 16 LYS HE2 H 1 3.02 . . 2 . . . . . . . . 4431 1 104 . 1 1 17 17 GLY N N 15 109.4 . . 1 . . . . . . . . 4431 1 105 . 1 1 17 17 GLY H H 1 8.29 . . 1 . . . . . . . . 4431 1 106 . 1 1 17 17 GLY HA2 H 1 3.82 . . 2 . . . . . . . . 4431 1 107 . 1 1 18 18 LYS N N 15 120.5 . . 1 . . . . . . . . 4431 1 108 . 1 1 18 18 LYS H H 1 8.13 . . 1 . . . . . . . . 4431 1 109 . 1 1 18 18 LYS CA C 13 48.9 . . 1 . . . . . . . . 4431 1 110 . 1 1 18 18 LYS HA H 1 4.16 . . 1 . . . . . . . . 4431 1 111 . 1 1 18 18 LYS CB C 13 25.4 . . 1 . . . . . . . . 4431 1 112 . 1 1 18 18 LYS HB2 H 1 1.65 . . 2 . . . . . . . . 4431 1 113 . 1 1 18 18 LYS HG2 H 1 1.28 . . 2 . . . . . . . . 4431 1 114 . 1 1 18 18 LYS HD2 H 1 1.53 . . 2 . . . . . . . . 4431 1 115 . 1 1 18 18 LYS HE2 H 1 2.85 . . 2 . . . . . . . . 4431 1 116 . 1 1 18 18 LYS CG C 13 17.3 . . 1 . . . . . . . . 4431 1 117 . 1 1 18 18 LYS CD C 13 21.4 . . 1 . . . . . . . . 4431 1 118 . 1 1 18 18 LYS CE C 13 34.2 . . 1 . . . . . . . . 4431 1 119 . 1 1 19 19 ASP N N 15 119.9 . . 1 . . . . . . . . 4431 1 120 . 1 1 19 19 ASP H H 1 8.25 . . 1 . . . . . . . . 4431 1 121 . 1 1 19 19 ASP CA C 13 46.4 . . 1 . . . . . . . . 4431 1 122 . 1 1 19 19 ASP HA H 1 4.43 . . 1 . . . . . . . . 4431 1 123 . 1 1 19 19 ASP CB C 13 33.6 . . 1 . . . . . . . . 4431 1 124 . 1 1 19 19 ASP HB2 H 1 2.57 . . 2 . . . . . . . . 4431 1 125 . 1 1 19 19 ASP HB3 H 1 2.48 . . 2 . . . . . . . . 4431 1 126 . 1 1 20 20 PHE N N 15 119.7 . . 1 . . . . . . . . 4431 1 127 . 1 1 20 20 PHE H H 1 7.95 . . 1 . . . . . . . . 4431 1 128 . 1 1 20 20 PHE CA C 13 50.5 . . 1 . . . . . . . . 4431 1 129 . 1 1 20 20 PHE HA H 1 4.38 . . 1 . . . . . . . . 4431 1 130 . 1 1 20 20 PHE HB2 H 1 3.03 . . 2 . . . . . . . . 4431 1 131 . 1 1 20 20 PHE HB3 H 1 2.90 . . 2 . . . . . . . . 4431 1 132 . 1 1 20 20 PHE HD1 H 1 7.1 . . 3 . . . . . . . . 4431 1 133 . 1 1 21 21 ALA N N 15 123.4 . . 1 . . . . . . . . 4431 1 134 . 1 1 21 21 ALA H H 1 8.08 . . 1 . . . . . . . . 4431 1 135 . 1 1 21 21 ALA CA C 13 45.8 . . 1 . . . . . . . . 4431 1 136 . 1 1 21 21 ALA HA H 1 4.08 . . 1 . . . . . . . . 4431 1 137 . 1 1 21 21 ALA HB1 H 1 1.28 . . 1 . . . . . . . . 4431 1 138 . 1 1 21 21 ALA HB2 H 1 1.28 . . 1 . . . . . . . . 4431 1 139 . 1 1 21 21 ALA HB3 H 1 1.28 . . 1 . . . . . . . . 4431 1 140 . 1 1 22 22 ASP N N 15 118.0 . . 1 . . . . . . . . 4431 1 141 . 1 1 22 22 ASP H H 1 8.06 . . 1 . . . . . . . . 4431 1 142 . 1 1 22 22 ASP CA C 13 47.4 . . 1 . . . . . . . . 4431 1 143 . 1 1 22 22 ASP HA H 1 4.39 . . 1 . . . . . . . . 4431 1 144 . 1 1 22 22 ASP HB2 H 1 2.56 . . 2 . . . . . . . . 4431 1 145 . 1 1 23 23 GLN N N 15 118.8 . . 1 . . . . . . . . 4431 1 146 . 1 1 23 23 GLN H H 1 7.91 . . 1 . . . . . . . . 4431 1 147 . 1 1 23 23 GLN CA C 13 48.3 . . 1 . . . . . . . . 4431 1 148 . 1 1 23 23 GLN HA H 1 4.06 . . 1 . . . . . . . . 4431 1 149 . 1 1 23 23 GLN CB C 13 21.7 . . 1 . . . . . . . . 4431 1 150 . 1 1 23 23 GLN HB2 H 1 2.02 . . 2 . . . . . . . . 4431 1 151 . 1 1 23 23 GLN HB3 H 1 1.76 . . 2 . . . . . . . . 4431 1 152 . 1 1 23 23 GLN HG2 H 1 2.56 . . 2 . . . . . . . . 4431 1 153 . 1 1 23 23 GLN HG3 H 1 2.01 . . 2 . . . . . . . . 4431 1 154 . 1 1 23 23 GLN HE21 H 1 7.30 . . 2 . . . . . . . . 4431 1 155 . 1 1 23 23 GLN HE22 H 1 6.67 . . 2 . . . . . . . . 4431 1 156 . 1 1 23 23 GLN CG C 13 26.1 . . 1 . . . . . . . . 4431 1 157 . 1 1 23 23 GLN NE2 N 15 112 . . 1 . . . . . . . . 4431 1 158 . 1 1 24 24 PHE N N 15 119.8 . . 1 . . . . . . . . 4431 1 159 . 1 1 24 24 PHE H H 1 8.01 . . 1 . . . . . . . . 4431 1 160 . 1 1 24 24 PHE CA C 13 49.9 . . 1 . . . . . . . . 4431 1 161 . 1 1 24 24 PHE HA H 1 4.34 . . 1 . . . . . . . . 4431 1 162 . 1 1 24 24 PHE HB2 H 1 2.79 . . 2 . . . . . . . . 4431 1 163 . 1 1 24 24 PHE HB3 H 1 2.69 . . 2 . . . . . . . . 4431 1 164 . 1 1 24 24 PHE HD1 H 1 7.11 . . 3 . . . . . . . . 4431 1 165 . 1 1 24 24 PHE HD2 H 1 6.88 . . 3 . . . . . . . . 4431 1 166 . 1 1 25 25 PHE N N 15 119.7 . . 1 . . . . . . . . 4431 1 167 . 1 1 25 25 PHE H H 1 7.94 . . 1 . . . . . . . . 4431 1 168 . 1 1 25 25 PHE CA C 13 49.9 . . 1 . . . . . . . . 4431 1 169 . 1 1 25 25 PHE HA H 1 4.42 . . 1 . . . . . . . . 4431 1 170 . 1 1 25 25 PHE CB C 13 32.0 . . 1 . . . . . . . . 4431 1 171 . 1 1 25 25 PHE HB2 H 1 3.02 . . 2 . . . . . . . . 4431 1 172 . 1 1 25 25 PHE HB3 H 1 2.82 . . 2 . . . . . . . . 4431 1 173 . 1 1 26 26 ALA N N 15 124.4 . . 1 . . . . . . . . 4431 1 174 . 1 1 26 26 ALA H H 1 7.94 . . 1 . . . . . . . . 4431 1 175 . 1 1 26 26 ALA CA C 13 49.3 . . 1 . . . . . . . . 4431 1 176 . 1 1 26 26 ALA HA H 1 4.13 . . 1 . . . . . . . . 4431 1 177 . 1 1 26 26 ALA CB C 13 11.9 . . 1 . . . . . . . . 4431 1 178 . 1 1 26 26 ALA HB1 H 1 1.25 . . 1 . . . . . . . . 4431 1 179 . 1 1 26 26 ALA HB2 H 1 1.25 . . 1 . . . . . . . . 4431 1 180 . 1 1 26 26 ALA HB3 H 1 1.25 . . 1 . . . . . . . . 4431 1 181 . 1 1 27 27 ASP N N 15 119.0 . . 1 . . . . . . . . 4431 1 182 . 1 1 27 27 ASP H H 1 8.07 . . 1 . . . . . . . . 4431 1 183 . 1 1 27 27 ASP CA C 13 46.1 . . 1 . . . . . . . . 4431 1 184 . 1 1 27 27 ASP HA H 1 4.44 . . 1 . . . . . . . . 4431 1 185 . 1 1 27 27 ASP CB C 13 33.6 . . 1 . . . . . . . . 4431 1 186 . 1 1 27 27 ASP HB2 H 1 2.56 . . 2 . . . . . . . . 4431 1 187 . 1 1 28 28 GLU N N 15 120.9 . . 1 . . . . . . . . 4431 1 188 . 1 1 28 28 GLU H H 1 8.40 . . 1 . . . . . . . . 4431 1 189 . 1 1 28 28 GLU CA C 13 49.2 . . 1 . . . . . . . . 4431 1 190 . 1 1 28 28 GLU HA H 1 4.10 . . 1 . . . . . . . . 4431 1 191 . 1 1 28 28 GLU CB C 13 22.3 . . 1 . . . . . . . . 4431 1 192 . 1 1 28 28 GLU HB2 H 1 1.97 . . 2 . . . . . . . . 4431 1 193 . 1 1 28 28 GLU HB3 H 1 1.86 . . 2 . . . . . . . . 4431 1 194 . 1 1 28 28 GLU HG2 H 1 2.13 . . 2 . . . . . . . . 4431 1 195 . 1 1 28 28 GLU CG C 13 28.9 . . 1 . . . . . . . . 4431 1 196 . 1 1 29 29 ASN N N 15 117.5 . . 1 . . . . . . . . 4431 1 197 . 1 1 29 29 ASN H H 1 8.31 . . 1 . . . . . . . . 4431 1 198 . 1 1 29 29 ASN HA H 1 4.57 . . 1 . . . . . . . . 4431 1 199 . 1 1 29 29 ASN HB2 H 1 2.67 . . 2 . . . . . . . . 4431 1 200 . 1 1 29 29 ASN HD21 H 1 7.56 . . 2 . . . . . . . . 4431 1 201 . 1 1 29 29 ASN HD22 H 1 6.80 . . 2 . . . . . . . . 4431 1 202 . 1 1 29 29 ASN ND2 N 15 113.2 . . 1 . . . . . . . . 4431 1 203 . 1 1 30 30 GLN N N 15 119.0 . . 1 . . . . . . . . 4431 1 204 . 1 1 30 30 GLN H H 1 8.02 . . 1 . . . . . . . . 4431 1 205 . 1 1 30 30 GLN CA C 13 47.7 . . 1 . . . . . . . . 4431 1 206 . 1 1 30 30 GLN HA H 1 4.18 . . 1 . . . . . . . . 4431 1 207 . 1 1 30 30 GLN CB C 13 21.7 . . 1 . . . . . . . . 4431 1 208 . 1 1 30 30 GLN HB2 H 1 2.03 . . 2 . . . . . . . . 4431 1 209 . 1 1 30 30 GLN HB3 H 1 1.90 . . 2 . . . . . . . . 4431 1 210 . 1 1 30 30 GLN HG2 H 1 2.22 . . 2 . . . . . . . . 4431 1 211 . 1 1 30 30 GLN HE21 H 1 7.52 . . 2 . . . . . . . . 4431 1 212 . 1 1 30 30 GLN HE22 H 1 6.84 . . 2 . . . . . . . . 4431 1 213 . 1 1 30 30 GLN NE2 N 15 112.4 . . 1 . . . . . . . . 4431 1 214 . 1 1 31 31 VAL N N 15 120.2 . . 1 . . . . . . . . 4431 1 215 . 1 1 31 31 VAL H H 1 7.89 . . 1 . . . . . . . . 4431 1 216 . 1 1 31 31 VAL CA C 13 56.8 . . 1 . . . . . . . . 4431 1 217 . 1 1 31 31 VAL HA H 1 3.96 . . 1 . . . . . . . . 4431 1 218 . 1 1 31 31 VAL HG11 H 1 0.80 . . 2 . . . . . . . . 4431 1 219 . 1 1 31 31 VAL HG12 H 1 0.80 . . 2 . . . . . . . . 4431 1 220 . 1 1 31 31 VAL HG13 H 1 0.80 . . 2 . . . . . . . . 4431 1 221 . 1 1 31 31 VAL HG21 H 1 0.71 . . 2 . . . . . . . . 4431 1 222 . 1 1 31 31 VAL HG22 H 1 0.71 . . 2 . . . . . . . . 4431 1 223 . 1 1 31 31 VAL HG23 H 1 0.71 . . 2 . . . . . . . . 4431 1 224 . 1 1 32 32 VAL N N 15 123.4 . . 1 . . . . . . . . 4431 1 225 . 1 1 32 32 VAL H H 1 8.04 . . 1 . . . . . . . . 4431 1 226 . 1 1 32 32 VAL CA C 13 54.6 . . 1 . . . . . . . . 4431 1 227 . 1 1 32 32 VAL HA H 1 3.94 . . 1 . . . . . . . . 4431 1 228 . 1 1 32 32 VAL CB C 13 25.1 . . 1 . . . . . . . . 4431 1 229 . 1 1 32 32 VAL HB H 1 1.91 . . 1 . . . . . . . . 4431 1 230 . 1 1 32 32 VAL HG11 H 1 0.79 . . 2 . . . . . . . . 4431 1 231 . 1 1 32 32 VAL HG12 H 1 0.79 . . 2 . . . . . . . . 4431 1 232 . 1 1 32 32 VAL HG13 H 1 0.79 . . 2 . . . . . . . . 4431 1 233 . 1 1 32 32 VAL CG1 C 13 13.2 . . 2 . . . . . . . . 4431 1 234 . 1 1 33 33 HIS N N 15 121.8 . . 1 . . . . . . . . 4431 1 235 . 1 1 33 33 HIS H H 1 8.47 . . 1 . . . . . . . . 4431 1 236 . 1 1 33 33 HIS CA C 13 45.8 . . 1 . . . . . . . . 4431 1 237 . 1 1 33 33 HIS HA H 1 4.60 . . 1 . . . . . . . . 4431 1 238 . 1 1 33 33 HIS CB C 13 31.4 . . 1 . . . . . . . . 4431 1 239 . 1 1 33 33 HIS HB2 H 1 2.76 . . 2 . . . . . . . . 4431 1 240 . 1 1 33 33 HIS HB3 H 1 2.65 . . 2 . . . . . . . . 4431 1 241 . 1 1 34 34 GLU N N 15 122.0 . . 1 . . . . . . . . 4431 1 242 . 1 1 34 34 GLU H H 1 8.48 . . 1 . . . . . . . . 4431 1 243 . 1 1 34 34 GLU CA C 13 48.6 . . 1 . . . . . . . . 4431 1 244 . 1 1 34 34 GLU HA H 1 4.26 . . 1 . . . . . . . . 4431 1 245 . 1 1 34 34 GLU HB2 H 1 2.01 . . 2 . . . . . . . . 4431 1 246 . 1 1 34 34 GLU HB3 H 1 1.89 . . 2 . . . . . . . . 4431 1 247 . 1 1 34 34 GLU HG2 H 1 2.19 . . 2 . . . . . . . . 4431 1 248 . 1 1 34 34 GLU CG C 13 28.9 . . 1 . . . . . . . . 4431 1 249 . 1 1 35 35 SER N N 15 116.4 . . 1 . . . . . . . . 4431 1 250 . 1 1 35 35 SER H H 1 8.47 . . 1 . . . . . . . . 4431 1 251 . 1 1 35 35 SER CA C 13 51.1 . . 1 . . . . . . . . 4431 1 252 . 1 1 35 35 SER HA H 1 4.33 . . 1 . . . . . . . . 4431 1 253 . 1 1 35 35 SER HB2 H 1 3.87 . . 2 . . . . . . . . 4431 1 254 . 1 1 35 35 SER HB3 H 1 3.82 . . 2 . . . . . . . . 4431 1 255 . 1 1 36 36 ASP N N 15 120.9 . . 1 . . . . . . . . 4431 1 256 . 1 1 36 36 ASP H H 1 8.46 . . 1 . . . . . . . . 4431 1 257 . 1 1 36 36 ASP CA C 13 45.8 . . 1 . . . . . . . . 4431 1 258 . 1 1 36 36 ASP HA H 1 4.79 . . 1 . . . . . . . . 4431 1 259 . 1 1 36 36 ASP CB C 13 33.6 . . 1 . . . . . . . . 4431 1 260 . 1 1 36 36 ASP HB2 H 1 2.69 . . 2 . . . . . . . . 4431 1 261 . 1 1 36 36 ASP HB3 H 1 2.64 . . 2 . . . . . . . . 4431 1 262 . 1 1 37 37 THR N N 15 115.5 . . 1 . . . . . . . . 4431 1 263 . 1 1 37 37 THR H H 1 7.70 . . 1 . . . . . . . . 4431 1 264 . 1 1 37 37 THR CA C 13 55.2 . . 1 . . . . . . . . 4431 1 265 . 1 1 37 37 THR HA H 1 4.75 . . 1 . . . . . . . . 4431 1 266 . 1 1 37 37 THR CB C 13 63.1 . . 1 . . . . . . . . 4431 1 267 . 1 1 37 37 THR HB H 1 3.89 . . 1 . . . . . . . . 4431 1 268 . 1 1 37 37 THR HG21 H 1 1.03 . . 1 . . . . . . . . 4431 1 269 . 1 1 37 37 THR HG22 H 1 1.03 . . 1 . . . . . . . . 4431 1 270 . 1 1 37 37 THR HG23 H 1 1.03 . . 1 . . . . . . . . 4431 1 271 . 1 1 37 37 THR CG2 C 13 14.5 . . 1 . . . . . . . . 4431 1 272 . 1 1 38 38 VAL N N 15 118.6 . . 1 . . . . . . . . 4431 1 273 . 1 1 38 38 VAL H H 1 8.79 . . 1 . . . . . . . . 4431 1 274 . 1 1 38 38 VAL CA C 13 51.1 . . 1 . . . . . . . . 4431 1 275 . 1 1 38 38 VAL HA H 1 4.63 . . 1 . . . . . . . . 4431 1 276 . 1 1 38 38 VAL HB H 1 1.91 . . 1 . . . . . . . . 4431 1 277 . 1 1 38 38 VAL HG11 H 1 0.67 . . 2 . . . . . . . . 4431 1 278 . 1 1 38 38 VAL HG12 H 1 0.67 . . 2 . . . . . . . . 4431 1 279 . 1 1 38 38 VAL HG13 H 1 0.67 . . 2 . . . . . . . . 4431 1 280 . 1 1 38 38 VAL HG21 H 1 0.52 . . 2 . . . . . . . . 4431 1 281 . 1 1 38 38 VAL HG22 H 1 0.52 . . 2 . . . . . . . . 4431 1 282 . 1 1 38 38 VAL HG23 H 1 0.52 . . 2 . . . . . . . . 4431 1 283 . 1 1 38 38 VAL CG1 C 13 15.6 . . 2 . . . . . . . . 4431 1 284 . 1 1 39 39 VAL N N 15 118.7 . . 1 . . . . . . . . 4431 1 285 . 1 1 39 39 VAL H H 1 8.26 . . 1 . . . . . . . . 4431 1 286 . 1 1 39 39 VAL CA C 13 52.7 . . 1 . . . . . . . . 4431 1 287 . 1 1 39 39 VAL HA H 1 5.05 . . 1 . . . . . . . . 4431 1 288 . 1 1 39 39 VAL HB H 1 1.60 . . 1 . . . . . . . . 4431 1 289 . 1 1 39 39 VAL HG11 H 1 0.74 . . 2 . . . . . . . . 4431 1 290 . 1 1 39 39 VAL HG12 H 1 0.74 . . 2 . . . . . . . . 4431 1 291 . 1 1 39 39 VAL HG13 H 1 0.74 . . 2 . . . . . . . . 4431 1 292 . 1 1 39 39 VAL HG21 H 1 0.57 . . 2 . . . . . . . . 4431 1 293 . 1 1 39 39 VAL HG22 H 1 0.57 . . 2 . . . . . . . . 4431 1 294 . 1 1 39 39 VAL HG23 H 1 0.57 . . 2 . . . . . . . . 4431 1 295 . 1 1 39 39 VAL CG1 C 13 14.4 . . 2 . . . . . . . . 4431 1 296 . 1 1 39 39 VAL CG2 C 13 13.4 . . 2 . . . . . . . . 4431 1 297 . 1 1 40 40 LEU N N 15 127.2 . . 1 . . . . . . . . 4431 1 298 . 1 1 40 40 LEU H H 1 9.17 . . 1 . . . . . . . . 4431 1 299 . 1 1 40 40 LEU HA H 1 4.65 . . 1 . . . . . . . . 4431 1 300 . 1 1 40 40 LEU HB2 H 1 1.24 . . 2 . . . . . . . . 4431 1 301 . 1 1 40 40 LEU HD11 H 1 0.90 . . 2 . . . . . . . . 4431 1 302 . 1 1 40 40 LEU HD12 H 1 0.90 . . 2 . . . . . . . . 4431 1 303 . 1 1 40 40 LEU HD13 H 1 0.90 . . 2 . . . . . . . . 4431 1 304 . 1 1 40 40 LEU HD21 H 1 0.80 . . 2 . . . . . . . . 4431 1 305 . 1 1 40 40 LEU HD22 H 1 0.80 . . 2 . . . . . . . . 4431 1 306 . 1 1 40 40 LEU HD23 H 1 0.80 . . 2 . . . . . . . . 4431 1 307 . 1 1 40 40 LEU CD1 C 13 17.6 . . 2 . . . . . . . . 4431 1 308 . 1 1 40 40 LEU CD2 C 13 14.2 . . 2 . . . . . . . . 4431 1 309 . 1 1 41 41 VAL N N 15 125.7 . . 1 . . . . . . . . 4431 1 310 . 1 1 41 41 VAL H H 1 8.20 . . 1 . . . . . . . . 4431 1 311 . 1 1 41 41 VAL CA C 13 53.3 . . 1 . . . . . . . . 4431 1 312 . 1 1 41 41 VAL HA H 1 4.93 . . 1 . . . . . . . . 4431 1 313 . 1 1 41 41 VAL CB C 13 24.2 . . 1 . . . . . . . . 4431 1 314 . 1 1 41 41 VAL HB H 1 1.46 . . 1 . . . . . . . . 4431 1 315 . 1 1 41 41 VAL HG11 H 1 0.0 . . 2 . . . . . . . . 4431 1 316 . 1 1 41 41 VAL HG12 H 1 0.0 . . 2 . . . . . . . . 4431 1 317 . 1 1 41 41 VAL HG13 H 1 0.0 . . 2 . . . . . . . . 4431 1 318 . 1 1 41 41 VAL HG21 H 1 -0.11 . . 2 . . . . . . . . 4431 1 319 . 1 1 41 41 VAL HG22 H 1 -0.11 . . 2 . . . . . . . . 4431 1 320 . 1 1 41 41 VAL HG23 H 1 -0.11 . . 2 . . . . . . . . 4431 1 321 . 1 1 41 41 VAL CG1 C 13 12.9 . . 2 . . . . . . . . 4431 1 322 . 1 1 42 42 LEU N N 15 125.9 . . 1 . . . . . . . . 4431 1 323 . 1 1 42 42 LEU H H 1 9.17 . . 1 . . . . . . . . 4431 1 324 . 1 1 42 42 LEU CA C 13 44.6 . . 1 . . . . . . . . 4431 1 325 . 1 1 42 42 LEU HA H 1 5.23 . . 1 . . . . . . . . 4431 1 326 . 1 1 42 42 LEU HB2 H 1 1.78 . . 2 . . . . . . . . 4431 1 327 . 1 1 42 42 LEU HB3 H 1 1.55 . . 2 . . . . . . . . 4431 1 328 . 1 1 42 42 LEU HD11 H 1 0.68 . . 2 . . . . . . . . 4431 1 329 . 1 1 42 42 LEU HD12 H 1 0.68 . . 2 . . . . . . . . 4431 1 330 . 1 1 42 42 LEU HD13 H 1 0.68 . . 2 . . . . . . . . 4431 1 331 . 1 1 42 42 LEU HD21 H 1 0.52 . . 2 . . . . . . . . 4431 1 332 . 1 1 42 42 LEU HD22 H 1 0.52 . . 2 . . . . . . . . 4431 1 333 . 1 1 42 42 LEU HD23 H 1 0.52 . . 2 . . . . . . . . 4431 1 334 . 1 1 42 42 LEU CD1 C 13 18.2 . . 2 . . . . . . . . 4431 1 335 . 1 1 42 42 LEU CD2 C 13 12.5 . . 2 . . . . . . . . 4431 1 336 . 1 1 43 43 LYS N N 15 123.3 . . 1 . . . . . . . . 4431 1 337 . 1 1 43 43 LYS H H 1 8.83 . . 1 . . . . . . . . 4431 1 338 . 1 1 43 43 LYS HA H 1 3.93 . . 1 . . . . . . . . 4431 1 339 . 1 1 43 43 LYS HB2 H 1 1.71 . . 2 . . . . . . . . 4431 1 340 . 1 1 43 43 LYS HG2 H 1 1.18 . . 2 . . . . . . . . 4431 1 341 . 1 1 44 44 LYS N N 15 119.6 . . 1 . . . . . . . . 4431 1 342 . 1 1 44 44 LYS H H 1 7.29 . . 1 . . . . . . . . 4431 1 343 . 1 1 44 44 LYS HA H 1 4.06 . . 1 . . . . . . . . 4431 1 344 . 1 1 44 44 LYS HB2 H 1 1.58 . . 2 . . . . . . . . 4431 1 345 . 1 1 44 44 LYS HG2 H 1 0.74 . . 2 . . . . . . . . 4431 1 346 . 1 1 44 44 LYS HG3 H 1 0.29 . . 2 . . . . . . . . 4431 1 347 . 1 1 44 44 LYS HD2 H 1 1.24 . . 2 . . . . . . . . 4431 1 348 . 1 1 45 45 SER N N 15 114.5 . . 1 . . . . . . . . 4431 1 349 . 1 1 45 45 SER H H 1 7.42 . . 1 . . . . . . . . 4431 1 350 . 1 1 45 45 SER CA C 13 48.9 . . 1 . . . . . . . . 4431 1 351 . 1 1 45 45 SER HA H 1 4.49 . . 1 . . . . . . . . 4431 1 352 . 1 1 45 45 SER CB C 13 58.0 . . 1 . . . . . . . . 4431 1 353 . 1 1 45 45 SER HB2 H 1 4.08 . . 2 . . . . . . . . 4431 1 354 . 1 1 45 45 SER HB3 H 1 3.94 . . 2 . . . . . . . . 4431 1 355 . 1 1 46 46 ASP N N 15 122.1 . . 1 . . . . . . . . 4431 1 356 . 1 1 46 46 ASP H H 1 9.14 . . 1 . . . . . . . . 4431 1 357 . 1 1 46 46 ASP CA C 13 50.8 . . 1 . . . . . . . . 4431 1 358 . 1 1 46 46 ASP HA H 1 4.27 . . 1 . . . . . . . . 4431 1 359 . 1 1 46 46 ASP HB2 H 1 2.55 . . 2 . . . . . . . . 4431 1 360 . 1 1 46 46 ASP HB3 H 1 2.43 . . 2 . . . . . . . . 4431 1 361 . 1 1 47 47 GLU N N 15 117.8 . . 1 . . . . . . . . 4431 1 362 . 1 1 47 47 GLU H H 1 9.16 . . 1 . . . . . . . . 4431 1 363 . 1 1 47 47 GLU CA C 13 53.6 . . 1 . . . . . . . . 4431 1 364 . 1 1 47 47 GLU HA H 1 3.55 . . 1 . . . . . . . . 4431 1 365 . 1 1 47 47 GLU HB2 H 1 1.90 . . 2 . . . . . . . . 4431 1 366 . 1 1 47 47 GLU HB3 H 1 1.65 . . 2 . . . . . . . . 4431 1 367 . 1 1 47 47 GLU HG2 H 1 2.28 . . 2 . . . . . . . . 4431 1 368 . 1 1 47 47 GLU HG3 H 1 2.20 . . 2 . . . . . . . . 4431 1 369 . 1 1 48 48 ILE N N 15 118.7 . . 1 . . . . . . . . 4431 1 370 . 1 1 48 48 ILE H H 1 7.38 . . 1 . . . . . . . . 4431 1 371 . 1 1 48 48 ILE CA C 13 54.9 . . 1 . . . . . . . . 4431 1 372 . 1 1 48 48 ILE HA H 1 3.76 . . 1 . . . . . . . . 4431 1 373 . 1 1 48 48 ILE HB H 1 1.58 . . 1 . . . . . . . . 4431 1 374 . 1 1 48 48 ILE HG12 H 1 1.125 . . 2 . . . . . . . . 4431 1 375 . 1 1 48 48 ILE HG21 H 1 0.88 . . 1 . . . . . . . . 4431 1 376 . 1 1 48 48 ILE HG22 H 1 0.88 . . 1 . . . . . . . . 4431 1 377 . 1 1 48 48 ILE HG23 H 1 0.88 . . 1 . . . . . . . . 4431 1 378 . 1 1 48 48 ILE HD11 H 1 0.77 . . 1 . . . . . . . . 4431 1 379 . 1 1 48 48 ILE HD12 H 1 0.77 . . 1 . . . . . . . . 4431 1 380 . 1 1 48 48 ILE HD13 H 1 0.77 . . 1 . . . . . . . . 4431 1 381 . 1 1 48 48 ILE CG2 C 13 12.9 . . 1 . . . . . . . . 4431 1 382 . 1 1 48 48 ILE CD1 C 13 3.8 . . 1 . . . . . . . . 4431 1 383 . 1 1 49 49 ASN N N 15 120.2 . . 1 . . . . . . . . 4431 1 384 . 1 1 49 49 ASN H H 1 9.24 . . 1 . . . . . . . . 4431 1 385 . 1 1 49 49 ASN CA C 13 48.6 . . 1 . . . . . . . . 4431 1 386 . 1 1 49 49 ASN HA H 1 4.23 . . 1 . . . . . . . . 4431 1 387 . 1 1 49 49 ASN CB C 13 29.2 . . 1 . . . . . . . . 4431 1 388 . 1 1 49 49 ASN HB2 H 1 3.04 . . 2 . . . . . . . . 4431 1 389 . 1 1 49 49 ASN HD21 H 1 7.58 . . 2 . . . . . . . . 4431 1 390 . 1 1 49 49 ASN HD22 H 1 6.27 . . 2 . . . . . . . . 4431 1 391 . 1 1 49 49 ASN ND2 N 15 107.8 . . 1 . . . . . . . . 4431 1 392 . 1 1 50 50 THR N N 15 116.0 . . 1 . . . . . . . . 4431 1 393 . 1 1 50 50 THR H H 1 7.59 . . 1 . . . . . . . . 4431 1 394 . 1 1 50 50 THR CA C 13 59.6 . . 1 . . . . . . . . 4431 1 395 . 1 1 50 50 THR HA H 1 3.88 . . 1 . . . . . . . . 4431 1 396 . 1 1 50 50 THR HB H 1 4.07 . . 1 . . . . . . . . 4431 1 397 . 1 1 50 50 THR HG21 H 1 1.01 . . 1 . . . . . . . . 4431 1 398 . 1 1 50 50 THR HG22 H 1 1.01 . . 1 . . . . . . . . 4431 1 399 . 1 1 50 50 THR HG23 H 1 1.01 . . 1 . . . . . . . . 4431 1 400 . 1 1 51 51 PHE N N 15 121.4 . . 1 . . . . . . . . 4431 1 401 . 1 1 51 51 PHE H H 1 7.60 . . 1 . . . . . . . . 4431 1 402 . 1 1 51 51 PHE CA C 13 53.0 . . 1 . . . . . . . . 4431 1 403 . 1 1 51 51 PHE HA H 1 3.92 . . 1 . . . . . . . . 4431 1 404 . 1 1 51 51 PHE HB2 H 1 3.32 . . 2 . . . . . . . . 4431 1 405 . 1 1 51 51 PHE HB3 H 1 2.92 . . 2 . . . . . . . . 4431 1 406 . 1 1 51 51 PHE HD1 H 1 6.93 . . 3 . . . . . . . . 4431 1 407 . 1 1 52 52 ILE N N 15 121.2 . . 1 . . . . . . . . 4431 1 408 . 1 1 52 52 ILE H H 1 8.56 . . 1 . . . . . . . . 4431 1 409 . 1 1 52 52 ILE CA C 13 51.5 . . 1 . . . . . . . . 4431 1 410 . 1 1 52 52 ILE HA H 1 3.75 . . 1 . . . . . . . . 4431 1 411 . 1 1 52 52 ILE HB H 1 1.34 . . 1 . . . . . . . . 4431 1 412 . 1 1 52 52 ILE HG21 H 1 -0.34 . . 1 . . . . . . . . 4431 1 413 . 1 1 52 52 ILE HG22 H 1 -0.34 . . 1 . . . . . . . . 4431 1 414 . 1 1 52 52 ILE HG23 H 1 -0.34 . . 1 . . . . . . . . 4431 1 415 . 1 1 52 52 ILE HD11 H 1 -0.04 . . 1 . . . . . . . . 4431 1 416 . 1 1 52 52 ILE HD12 H 1 -0.04 . . 1 . . . . . . . . 4431 1 417 . 1 1 52 52 ILE HD13 H 1 -0.04 . . 1 . . . . . . . . 4431 1 418 . 1 1 52 52 ILE CG1 C 13 15.4 . . 4 . . . . . . . . 4431 1 419 . 1 1 52 52 ILE CG2 C 13 8.5 . . 4 . . . . . . . . 4431 1 420 . 1 1 52 52 ILE CD1 C 13 3.2 . . 1 . . . . . . . . 4431 1 421 . 1 1 53 53 GLU N N 15 112.6 . . 1 . . . . . . . . 4431 1 422 . 1 1 53 53 GLU H H 1 7.58 . . 1 . . . . . . . . 4431 1 423 . 1 1 53 53 GLU CA C 13 51.1 . . 1 . . . . . . . . 4431 1 424 . 1 1 53 53 GLU HA H 1 3.75 . . 1 . . . . . . . . 4431 1 425 . 1 1 53 53 GLU HB2 H 1 1.90 . . 2 . . . . . . . . 4431 1 426 . 1 1 53 53 GLU HG2 H 1 2.29 . . 2 . . . . . . . . 4431 1 427 . 1 1 53 53 GLU HG3 H 1 2.12 . . 2 . . . . . . . . 4431 1 428 . 1 1 53 53 GLU CG C 13 28.9 . . 1 . . . . . . . . 4431 1 429 . 1 1 54 54 GLU N N 15 111.0 . . 1 . . . . . . . . 4431 1 430 . 1 1 54 54 GLU H H 1 8.22 . . 1 . . . . . . . . 4431 1 431 . 1 1 54 54 GLU CA C 13 49.2 . . 1 . . . . . . . . 4431 1 432 . 1 1 54 54 GLU HA H 1 4.36 . . 1 . . . . . . . . 4431 1 433 . 1 1 54 54 GLU CB C 13 28.8 . . 1 . . . . . . . . 4431 1 434 . 1 1 54 54 GLU HB2 H 1 2.11 . . 2 . . . . . . . . 4431 1 435 . 1 1 54 54 GLU HB3 H 1 1.87 . . 2 . . . . . . . . 4431 1 436 . 1 1 55 55 ILE N N 15 117.0 . . 1 . . . . . . . . 4431 1 437 . 1 1 55 55 ILE H H 1 7.30 . . 1 . . . . . . . . 4431 1 438 . 1 1 55 55 ILE CA C 13 55.5 . . 1 . . . . . . . . 4431 1 439 . 1 1 55 55 ILE HA H 1 4.14 . . 1 . . . . . . . . 4431 1 440 . 1 1 55 55 ILE CB C 13 34.2 . . 1 . . . . . . . . 4431 1 441 . 1 1 55 55 ILE HB H 1 1.36 . . 1 . . . . . . . . 4431 1 442 . 1 1 55 55 ILE HG12 H 1 0.85 . . 2 . . . . . . . . 4431 1 443 . 1 1 55 55 ILE HG13 H 1 0.59 . . 1 . . . . . . . . 4431 1 444 . 1 1 55 55 ILE HD11 H 1 0.59 . . 1 . . . . . . . . 4431 1 445 . 1 1 55 55 ILE HD12 H 1 0.59 . . 1 . . . . . . . . 4431 1 446 . 1 1 55 55 ILE HD13 H 1 0.59 . . 1 . . . . . . . . 4431 1 447 . 1 1 55 55 ILE CG2 C 13 9.5 . . 1 . . . . . . . . 4431 1 448 . 1 1 55 55 ILE CD1 C 13 5.1 . . 1 . . . . . . . . 4431 1 449 . 1 1 56 56 LEU N N 15 120.9 . . 1 . . . . . . . . 4431 1 450 . 1 1 56 56 LEU H H 1 7.88 . . 1 . . . . . . . . 4431 1 451 . 1 1 56 56 LEU HA H 1 3.72 . . 1 . . . . . . . . 4431 1 452 . 1 1 56 56 LEU HD11 H 1 0.62 . . 2 . . . . . . . . 4431 1 453 . 1 1 56 56 LEU HD12 H 1 0.62 . . 2 . . . . . . . . 4431 1 454 . 1 1 56 56 LEU HD13 H 1 0.62 . . 2 . . . . . . . . 4431 1 455 . 1 1 56 56 LEU HD21 H 1 0.56 . . 2 . . . . . . . . 4431 1 456 . 1 1 56 56 LEU HD22 H 1 0.56 . . 2 . . . . . . . . 4431 1 457 . 1 1 56 56 LEU HD23 H 1 0.56 . . 2 . . . . . . . . 4431 1 458 . 1 1 56 56 LEU CD1 C 13 19.7 . . 2 . . . . . . . . 4431 1 459 . 1 1 56 56 LEU CD2 C 13 16.4 . . 2 . . . . . . . . 4431 1 460 . 1 1 57 57 LEU N N 15 110.2 . . 1 . . . . . . . . 4431 1 461 . 1 1 57 57 LEU H H 1 7.61 . . 1 . . . . . . . . 4431 1 462 . 1 1 57 57 LEU HA H 1 4.09 . . 1 . . . . . . . . 4431 1 463 . 1 1 57 57 LEU HB2 H 1 1.70 . . 2 . . . . . . . . 4431 1 464 . 1 1 57 57 LEU HB3 H 1 1.53 . . 2 . . . . . . . . 4431 1 465 . 1 1 57 57 LEU HG H 1 1.38 . . 1 . . . . . . . . 4431 1 466 . 1 1 57 57 LEU HD11 H 1 0.65 . . 2 . . . . . . . . 4431 1 467 . 1 1 57 57 LEU HD12 H 1 0.65 . . 2 . . . . . . . . 4431 1 468 . 1 1 57 57 LEU HD13 H 1 0.65 . . 2 . . . . . . . . 4431 1 469 . 1 1 57 57 LEU HD21 H 1 -0.32 . . 2 . . . . . . . . 4431 1 470 . 1 1 57 57 LEU HD22 H 1 -0.32 . . 2 . . . . . . . . 4431 1 471 . 1 1 57 57 LEU HD23 H 1 -0.32 . . 2 . . . . . . . . 4431 1 472 . 1 1 57 57 LEU CD1 C 13 17.9 . . 2 . . . . . . . . 4431 1 473 . 1 1 58 58 THR N N 15 108.0 . . 1 . . . . . . . . 4431 1 474 . 1 1 58 58 THR H H 1 6.85 . . 1 . . . . . . . . 4431 1 475 . 1 1 58 58 THR CA C 13 52.0 . . 1 . . . . . . . . 4431 1 476 . 1 1 58 58 THR HA H 1 4.30 . . 1 . . . . . . . . 4431 1 477 . 1 1 58 58 THR CB C 13 60.5 . . 1 . . . . . . . . 4431 1 478 . 1 1 58 58 THR HB H 1 4.14 . . 1 . . . . . . . . 4431 1 479 . 1 1 58 58 THR HG21 H 1 1.03 . . 1 . . . . . . . . 4431 1 480 . 1 1 58 58 THR HG22 H 1 1.03 . . 1 . . . . . . . . 4431 1 481 . 1 1 58 58 THR HG23 H 1 1.03 . . 1 . . . . . . . . 4431 1 482 . 1 1 58 58 THR CG2 C 13 14.5 . . 1 . . . . . . . . 4431 1 483 . 1 1 59 59 ASP N N 15 122.6 . . 1 . . . . . . . . 4431 1 484 . 1 1 59 59 ASP H H 1 8.43 . . 1 . . . . . . . . 4431 1 485 . 1 1 59 59 ASP CA C 13 49.3 . . 1 . . . . . . . . 4431 1 486 . 1 1 59 59 ASP HA H 1 4.33 . . 1 . . . . . . . . 4431 1 487 . 1 1 59 59 ASP CB C 13 34.2 . . 1 . . . . . . . . 4431 1 488 . 1 1 59 59 ASP HB2 H 1 2.69 . . 2 . . . . . . . . 4431 1 489 . 1 1 60 60 TYR N N 15 120.4 . . 1 . . . . . . . . 4431 1 490 . 1 1 60 60 TYR H H 1 8.23 . . 1 . . . . . . . . 4431 1 491 . 1 1 60 60 TYR HA H 1 4.06 . . 1 . . . . . . . . 4431 1 492 . 1 1 60 60 TYR HB2 H 1 3.44 . . 2 . . . . . . . . 4431 1 493 . 1 1 60 60 TYR HB3 H 1 2.99 . . 2 . . . . . . . . 4431 1 494 . 1 1 60 60 TYR HD1 H 1 7.12 . . 2 . . . . . . . . 4431 1 495 . 1 1 61 61 LYS N N 15 120.7 . . 1 . . . . . . . . 4431 1 496 . 1 1 61 61 LYS H H 1 7.46 . . 1 . . . . . . . . 4431 1 497 . 1 1 61 61 LYS HA H 1 4.09 . . 1 . . . . . . . . 4431 1 498 . 1 1 61 61 LYS HB2 H 1 1.84 . . 2 . . . . . . . . 4431 1 499 . 1 1 61 61 LYS HG2 H 1 1.27 . . 2 . . . . . . . . 4431 1 500 . 1 1 61 61 LYS HD2 H 1 1.64 . . 2 . . . . . . . . 4431 1 501 . 1 1 62 62 LYS N N 15 113.8 . . 1 . . . . . . . . 4431 1 502 . 1 1 62 62 LYS H H 1 7.34 . . 1 . . . . . . . . 4431 1 503 . 1 1 62 62 LYS CA C 13 51.1 . . 1 . . . . . . . . 4431 1 504 . 1 1 62 62 LYS HA H 1 3.88 . . 1 . . . . . . . . 4431 1 505 . 1 1 62 62 LYS CB C 13 25.8 . . 1 . . . . . . . . 4431 1 506 . 1 1 62 62 LYS HB2 H 1 1.68 . . 2 . . . . . . . . 4431 1 507 . 1 1 62 62 LYS HB3 H 1 1.58 . . 2 . . . . . . . . 4431 1 508 . 1 1 62 62 LYS HG2 H 1 1.34 . . 2 . . . . . . . . 4431 1 509 . 1 1 62 62 LYS HG3 H 1 1.27 . . 2 . . . . . . . . 4431 1 510 . 1 1 62 62 LYS HD2 H 1 2.67 . . 2 . . . . . . . . 4431 1 511 . 1 1 62 62 LYS CG C 13 21.7 . . 1 . . . . . . . . 4431 1 512 . 1 1 63 63 ASN N N 15 111.0 . . 1 . . . . . . . . 4431 1 513 . 1 1 63 63 ASN H H 1 8.20 . . 1 . . . . . . . . 4431 1 514 . 1 1 63 63 ASN HA H 1 4.18 . . 1 . . . . . . . . 4431 1 515 . 1 1 63 63 ASN HB2 H 1 2.69 . . 2 . . . . . . . . 4431 1 516 . 1 1 63 63 ASN HD21 H 1 7.58 . . 2 . . . . . . . . 4431 1 517 . 1 1 63 63 ASN HD22 H 1 6.94 . . 2 . . . . . . . . 4431 1 518 . 1 1 63 63 ASN ND2 N 15 113.8 . . 1 . . . . . . . . 4431 1 519 . 1 1 64 64 VAL N N 15 119.8 . . 1 . . . . . . . . 4431 1 520 . 1 1 64 64 VAL H H 1 7.89 . . 1 . . . . . . . . 4431 1 521 . 1 1 64 64 VAL HA H 1 3.99 . . 1 . . . . . . . . 4431 1 522 . 1 1 64 64 VAL CB C 13 25.1 . . 1 . . . . . . . . 4431 1 523 . 1 1 64 64 VAL HB H 1 1.92 . . 1 . . . . . . . . 4431 1 524 . 1 1 64 64 VAL HG11 H 1 0.78 . . 2 . . . . . . . . 4431 1 525 . 1 1 64 64 VAL HG12 H 1 0.78 . . 2 . . . . . . . . 4431 1 526 . 1 1 64 64 VAL HG13 H 1 0.78 . . 2 . . . . . . . . 4431 1 527 . 1 1 64 64 VAL HG21 H 1 0.69 . . 2 . . . . . . . . 4431 1 528 . 1 1 64 64 VAL HG22 H 1 0.69 . . 2 . . . . . . . . 4431 1 529 . 1 1 64 64 VAL HG23 H 1 0.69 . . 2 . . . . . . . . 4431 1 530 . 1 1 64 64 VAL CG1 C 13 14.4 . . 2 . . . . . . . . 4431 1 531 . 1 1 64 64 VAL CG2 C 13 13.2 . . 2 . . . . . . . . 4431 1 532 . 1 1 65 65 ASN N N 15 112.6 . . 1 . . . . . . . . 4431 1 533 . 1 1 65 65 ASN H H 1 7.67 . . 1 . . . . . . . . 4431 1 534 . 1 1 65 65 ASN CA C 13 43.6 . . 1 . . . . . . . . 4431 1 535 . 1 1 65 65 ASN HA H 1 5.03 . . 1 . . . . . . . . 4431 1 536 . 1 1 65 65 ASN HB2 H 1 3.01 . . 2 . . . . . . . . 4431 1 537 . 1 1 65 65 ASN HB3 H 1 2.51 . . 2 . . . . . . . . 4431 1 538 . 1 1 65 65 ASN HD21 H 1 7.51 . . 2 . . . . . . . . 4431 1 539 . 1 1 65 65 ASN ND2 N 15 112.1 . . 1 . . . . . . . . 4431 1 540 . 1 1 66 66 PRO HA H 1 5.02 . . 1 . . . . . . . . 4431 1 541 . 1 1 66 66 PRO HG2 H 1 1.88 . . 2 . . . . . . . . 4431 1 542 . 1 1 66 66 PRO HD2 H 1 3.76 . . 2 . . . . . . . . 4431 1 543 . 1 1 66 66 PRO HD3 H 1 3.37 . . 2 . . . . . . . . 4431 1 544 . 1 1 67 67 THR N N 15 107.4 . . 1 . . . . . . . . 4431 1 545 . 1 1 67 67 THR H H 1 7.69 . . 1 . . . . . . . . 4431 1 546 . 1 1 67 67 THR CA C 13 54.6 . . 1 . . . . . . . . 4431 1 547 . 1 1 67 67 THR HA H 1 4.30 . . 1 . . . . . . . . 4431 1 548 . 1 1 67 67 THR CB C 13 62 . . 1 . . . . . . . . 4431 1 549 . 1 1 67 67 THR HB H 1 4.47 . . 1 . . . . . . . . 4431 1 550 . 1 1 67 67 THR HG21 H 1 1.25 . . 1 . . . . . . . . 4431 1 551 . 1 1 67 67 THR HG22 H 1 1.25 . . 1 . . . . . . . . 4431 1 552 . 1 1 67 67 THR HG23 H 1 1.25 . . 1 . . . . . . . . 4431 1 553 . 1 1 67 67 THR CG2 C 13 14.2 . . 1 . . . . . . . . 4431 1 554 . 1 1 68 68 VAL N N 15 120.4 . . 1 . . . . . . . . 4431 1 555 . 1 1 68 68 VAL H H 1 7.09 . . 1 . . . . . . . . 4431 1 556 . 1 1 68 68 VAL HA H 1 4.42 . . 1 . . . . . . . . 4431 1 557 . 1 1 68 68 VAL HB H 1 1.86 . . 1 . . . . . . . . 4431 1 558 . 1 1 68 68 VAL HG11 H 1 1.08 . . 2 . . . . . . . . 4431 1 559 . 1 1 68 68 VAL HG12 H 1 1.08 . . 2 . . . . . . . . 4431 1 560 . 1 1 68 68 VAL HG13 H 1 1.08 . . 2 . . . . . . . . 4431 1 561 . 1 1 68 68 VAL HG21 H 1 0.87 . . 2 . . . . . . . . 4431 1 562 . 1 1 68 68 VAL HG22 H 1 0.87 . . 2 . . . . . . . . 4431 1 563 . 1 1 68 68 VAL HG23 H 1 0.87 . . 2 . . . . . . . . 4431 1 564 . 1 1 68 68 VAL CG1 C 13 15.4 . . 2 . . . . . . . . 4431 1 565 . 1 1 68 68 VAL CG2 C 13 13.5 . . 2 . . . . . . . . 4431 1 566 . 1 1 69 69 ASN N N 15 126.1 . . 1 . . . . . . . . 4431 1 567 . 1 1 69 69 ASN H H 1 9.28 . . 1 . . . . . . . . 4431 1 568 . 1 1 69 69 ASN CA C 13 45.2 . . 1 . . . . . . . . 4431 1 569 . 1 1 69 69 ASN HA H 1 4.95 . . 1 . . . . . . . . 4431 1 570 . 1 1 69 69 ASN CB C 13 35.2 . . 1 . . . . . . . . 4431 1 571 . 1 1 69 69 ASN HB2 H 1 2.72 . . 2 . . . . . . . . 4431 1 572 . 1 1 69 69 ASN HB3 H 1 2.59 . . 2 . . . . . . . . 4431 1 573 . 1 1 69 69 ASN HD21 H 1 7.47 . . 2 . . . . . . . . 4431 1 574 . 1 1 69 69 ASN HD22 H 1 6.90 . . 2 . . . . . . . . 4431 1 575 . 1 1 69 69 ASN ND2 N 15 113.5 . . 1 . . . . . . . . 4431 1 576 . 1 1 70 70 VAL N N 15 121.2 . . 1 . . . . . . . . 4431 1 577 . 1 1 70 70 VAL H H 1 8.57 . . 1 . . . . . . . . 4431 1 578 . 1 1 70 70 VAL CA C 13 53.0 . . 1 . . . . . . . . 4431 1 579 . 1 1 70 70 VAL HA H 1 5.10 . . 1 . . . . . . . . 4431 1 580 . 1 1 70 70 VAL CB C 13 27.2 . . 1 . . . . . . . . 4431 1 581 . 1 1 70 70 VAL HB H 1 1.88 . . 1 . . . . . . . . 4431 1 582 . 1 1 70 70 VAL HG11 H 1 0.86 . . 2 . . . . . . . . 4431 1 583 . 1 1 70 70 VAL HG12 H 1 0.86 . . 2 . . . . . . . . 4431 1 584 . 1 1 70 70 VAL HG13 H 1 0.86 . . 2 . . . . . . . . 4431 1 585 . 1 1 70 70 VAL HG21 H 1 0.75 . . 2 . . . . . . . . 4431 1 586 . 1 1 70 70 VAL HG22 H 1 0.75 . . 2 . . . . . . . . 4431 1 587 . 1 1 70 70 VAL HG23 H 1 0.75 . . 2 . . . . . . . . 4431 1 588 . 1 1 70 70 VAL CG1 C 13 15.4 . . 2 . . . . . . . . 4431 1 589 . 1 1 70 70 VAL CG2 C 13 15.33 . . 2 . . . . . . . . 4431 1 590 . 1 1 71 71 GLU N N 15 126.1 . . 1 . . . . . . . . 4431 1 591 . 1 1 71 71 GLU H H 1 9.31 . . 1 . . . . . . . . 4431 1 592 . 1 1 71 71 GLU CA C 13 46.8 . . 1 . . . . . . . . 4431 1 593 . 1 1 71 71 GLU HA H 1 4.78 . . 1 . . . . . . . . 4431 1 594 . 1 1 71 71 GLU CB C 13 26.1 . . 1 . . . . . . . . 4431 1 595 . 1 1 71 71 GLU HB2 H 1 2.12 . . 2 . . . . . . . . 4431 1 596 . 1 1 71 71 GLU HB3 H 1 1.98 . . 2 . . . . . . . . 4431 1 597 . 1 1 71 71 GLU HG2 H 1 2.27 . . 2 . . . . . . . . 4431 1 598 . 1 1 71 71 GLU CG C 13 28.9 . . 1 . . . . . . . . 4431 1 599 . 1 1 72 72 ASP N N 15 125.1 . . 1 . . . . . . . . 4431 1 600 . 1 1 72 72 ASP H H 1 8.74 . . 1 . . . . . . . . 4431 1 601 . 1 1 72 72 ASP CA C 13 45.2 . . 1 . . . . . . . . 4431 1 602 . 1 1 72 72 ASP HA H 1 4.77 . . 1 . . . . . . . . 4431 1 603 . 1 1 72 72 ASP CB C 13 33.2 . . 1 . . . . . . . . 4431 1 604 . 1 1 72 72 ASP HB2 H 1 2.73 . . 2 . . . . . . . . 4431 1 605 . 1 1 73 73 ARG N N 15 125.4 . . 1 . . . . . . . . 4431 1 606 . 1 1 73 73 ARG H H 1 8.73 . . 1 . . . . . . . . 4431 1 607 . 1 1 73 73 ARG CA C 13 47.7 . . 1 . . . . . . . . 4431 1 608 . 1 1 73 73 ARG HA H 1 4.48 . . 1 . . . . . . . . 4431 1 609 . 1 1 73 73 ARG HB2 H 1 1.45 . . 2 . . . . . . . . 4431 1 610 . 1 1 73 73 ARG HG2 H 1 1.21 . . 2 . . . . . . . . 4431 1 611 . 1 1 73 73 ARG HD2 H 1 2.51 . . 2 . . . . . . . . 4431 1 612 . 1 1 73 73 ARG HD3 H 1 2.37 . . 2 . . . . . . . . 4431 1 613 . 1 1 73 73 ARG HE H 1 6.52 . . 1 . . . . . . . . 4431 1 614 . 1 1 73 73 ARG CG C 13 19.1 . . 1 . . . . . . . . 4431 1 615 . 1 1 73 73 ARG CD C 13 35.2 . . 1 . . . . . . . . 4431 1 616 . 1 1 73 73 ARG NE N 15 111.4 . . 1 . . . . . . . . 4431 1 617 . 1 1 74 74 ALA N N 15 126.7 . . 1 . . . . . . . . 4431 1 618 . 1 1 74 74 ALA H H 1 8.78 . . 1 . . . . . . . . 4431 1 619 . 1 1 74 74 ALA CA C 13 45.8 . . 1 . . . . . . . . 4431 1 620 . 1 1 74 74 ALA HA H 1 3.93 . . 1 . . . . . . . . 4431 1 621 . 1 1 74 74 ALA CB C 13 9.8 . . 1 . . . . . . . . 4431 1 622 . 1 1 74 74 ALA HB1 H 1 1.44 . . 1 . . . . . . . . 4431 1 623 . 1 1 74 74 ALA HB2 H 1 1.44 . . 1 . . . . . . . . 4431 1 624 . 1 1 74 74 ALA HB3 H 1 1.44 . . 1 . . . . . . . . 4431 1 625 . 1 1 75 75 GLY N N 15 106.2 . . 1 . . . . . . . . 4431 1 626 . 1 1 75 75 GLY H H 1 8.83 . . 1 . . . . . . . . 4431 1 627 . 1 1 75 75 GLY CA C 13 37.7 . . 1 . . . . . . . . 4431 1 628 . 1 1 75 75 GLY HA2 H 1 3.88 . . 2 . . . . . . . . 4431 1 629 . 1 1 75 75 GLY HA3 H 1 3.33 . . 2 . . . . . . . . 4431 1 630 . 1 1 76 76 TYR N N 15 117.8 . . 1 . . . . . . . . 4431 1 631 . 1 1 76 76 TYR H H 1 7.62 . . 1 . . . . . . . . 4431 1 632 . 1 1 76 76 TYR CA C 13 48.9 . . 1 . . . . . . . . 4431 1 633 . 1 1 76 76 TYR HA H 1 4.81 . . 1 . . . . . . . . 4431 1 634 . 1 1 76 76 TYR CB C 13 34.5 . . 1 . . . . . . . . 4431 1 635 . 1 1 76 76 TYR HB2 H 1 2.63 . . 2 . . . . . . . . 4431 1 636 . 1 1 76 76 TYR HB3 H 1 2.52 . . 2 . . . . . . . . 4431 1 637 . 1 1 76 76 TYR HD1 H 1 6.85 . . 3 . . . . . . . . 4431 1 638 . 1 1 77 77 TRP N N 15 118.5 . . 1 . . . . . . . . 4431 1 639 . 1 1 77 77 TRP H H 1 9.24 . . 1 . . . . . . . . 4431 1 640 . 1 1 77 77 TRP CA C 13 47.7 . . 1 . . . . . . . . 4431 1 641 . 1 1 77 77 TRP HA H 1 5.44 . . 1 . . . . . . . . 4431 1 642 . 1 1 77 77 TRP CB C 13 24.1 . . 1 . . . . . . . . 4431 1 643 . 1 1 77 77 TRP HB2 H 1 2.98 . . 2 . . . . . . . . 4431 1 644 . 1 1 77 77 TRP HB3 H 1 2.91 . . 2 . . . . . . . . 4431 1 645 . 1 1 77 77 TRP HD1 H 1 6.71 . . 1 . . . . . . . . 4431 1 646 . 1 1 77 77 TRP HE1 H 1 10.67 . . 1 . . . . . . . . 4431 1 647 . 1 1 77 77 TRP HE3 H 1 7.32 . . 1 . . . . . . . . 4431 1 648 . 1 1 77 77 TRP NE1 N 15 127.8 . . 4 . . . . . . . . 4431 1 649 . 1 1 78 78 TRP N N 15 125.2 . . 1 . . . . . . . . 4431 1 650 . 1 1 78 78 TRP H H 1 9.68 . . 1 . . . . . . . . 4431 1 651 . 1 1 78 78 TRP CA C 13 49.3 . . 1 . . . . . . . . 4431 1 652 . 1 1 78 78 TRP HA H 1 4.78 . . 1 . . . . . . . . 4431 1 653 . 1 1 78 78 TRP HB2 H 1 3.10 . . 2 . . . . . . . . 4431 1 654 . 1 1 78 78 TRP HD1 H 1 7.17 . . 1 . . . . . . . . 4431 1 655 . 1 1 78 78 TRP HE1 H 1 10.1 . . 1 . . . . . . . . 4431 1 656 . 1 1 78 78 TRP NE1 N 15 129.8 . . 4 . . . . . . . . 4431 1 657 . 1 1 79 79 ILE N N 15 126.6 . . 1 . . . . . . . . 4431 1 658 . 1 1 79 79 ILE H H 1 9.09 . . 1 . . . . . . . . 4431 1 659 . 1 1 79 79 ILE CA C 13 52.7 . . 1 . . . . . . . . 4431 1 660 . 1 1 79 79 ILE HA H 1 4.95 . . 1 . . . . . . . . 4431 1 661 . 1 1 79 79 ILE HB H 1 1.65 . . 1 . . . . . . . . 4431 1 662 . 1 1 79 79 ILE HG12 H 1 0.86 . . 2 . . . . . . . . 4431 1 663 . 1 1 79 79 ILE HG21 H 1 0.55 . . 3 . . . . . . . . 4431 1 664 . 1 1 79 79 ILE HG22 H 1 0.55 . . 3 . . . . . . . . 4431 1 665 . 1 1 79 79 ILE HG23 H 1 0.55 . . 3 . . . . . . . . 4431 1 666 . 1 1 79 79 ILE HD11 H 1 0.76 . . 1 . . . . . . . . 4431 1 667 . 1 1 79 79 ILE HD12 H 1 0.76 . . 1 . . . . . . . . 4431 1 668 . 1 1 79 79 ILE HD13 H 1 0.76 . . 1 . . . . . . . . 4431 1 669 . 1 1 79 79 ILE CD1 C 13 7.6 . . 1 . . . . . . . . 4431 1 670 . 1 1 80 80 LYS N N 15 125.9 . . 1 . . . . . . . . 4431 1 671 . 1 1 80 80 LYS H H 1 8.81 . . 1 . . . . . . . . 4431 1 672 . 1 1 80 80 LYS CA C 13 46.1 . . 1 . . . . . . . . 4431 1 673 . 1 1 80 80 LYS HA H 1 5.49 . . 1 . . . . . . . . 4431 1 674 . 1 1 80 80 LYS CB C 13 28.9 . . 1 . . . . . . . . 4431 1 675 . 1 1 80 80 LYS HB2 H 1 1.64 . . 2 . . . . . . . . 4431 1 676 . 1 1 80 80 LYS HB3 H 1 1.59 . . 2 . . . . . . . . 4431 1 677 . 1 1 80 80 LYS HG2 H 1 1.43 . . 2 . . . . . . . . 4431 1 678 . 1 1 80 80 LYS CG C 13 17.6 . . 1 . . . . . . . . 4431 1 679 . 1 1 81 81 ALA N N 15 121.4 . . 1 . . . . . . . . 4431 1 680 . 1 1 81 81 ALA H H 1 8.41 . . 1 . . . . . . . . 4431 1 681 . 1 1 81 81 ALA CA C 13 43.0 . . 1 . . . . . . . . 4431 1 682 . 1 1 81 81 ALA HA H 1 4.42 . . 1 . . . . . . . . 4431 1 683 . 1 1 81 81 ALA CB C 13 16.4 . . 1 . . . . . . . . 4431 1 684 . 1 1 81 81 ALA HB1 H 1 1.06 . . 1 . . . . . . . . 4431 1 685 . 1 1 81 81 ALA HB2 H 1 1.06 . . 1 . . . . . . . . 4431 1 686 . 1 1 81 81 ALA HB3 H 1 1.06 . . 1 . . . . . . . . 4431 1 687 . 1 1 82 82 ASN N N 15 116.2 . . 1 . . . . . . . . 4431 1 688 . 1 1 82 82 ASN H H 1 8.89 . . 1 . . . . . . . . 4431 1 689 . 1 1 82 82 ASN CA C 13 45.5 . . 1 . . . . . . . . 4431 1 690 . 1 1 82 82 ASN HA H 1 5.12 . . 1 . . . . . . . . 4431 1 691 . 1 1 82 82 ASN CB C 13 31.9 . . 1 . . . . . . . . 4431 1 692 . 1 1 82 82 ASN HB2 H 1 2.77 . . 2 . . . . . . . . 4431 1 693 . 1 1 82 82 ASN HB3 H 1 2.56 . . 2 . . . . . . . . 4431 1 694 . 1 1 82 82 ASN HD21 H 1 7.48 . . 2 . . . . . . . . 4431 1 695 . 1 1 82 82 ASN HD22 H 1 6.79 . . 2 . . . . . . . . 4431 1 696 . 1 1 82 82 ASN ND2 N 15 111.5 . . 1 . . . . . . . . 4431 1 697 . 1 1 83 83 GLY N N 15 112.8 . . 1 . . . . . . . . 4431 1 698 . 1 1 83 83 GLY H H 1 8.77 . . 1 . . . . . . . . 4431 1 699 . 1 1 83 83 GLY CA C 13 39.2 . . 1 . . . . . . . . 4431 1 700 . 1 1 83 83 GLY HA2 H 1 4.24 . . 2 . . . . . . . . 4431 1 701 . 1 1 83 83 GLY HA3 H 1 3.45 . . 2 . . . . . . . . 4431 1 702 . 1 1 84 84 LYS N N 15 121.0 . . 1 . . . . . . . . 4431 1 703 . 1 1 84 84 LYS H H 1 7.83 . . 1 . . . . . . . . 4431 1 704 . 1 1 84 84 LYS CA C 13 47.4 . . 1 . . . . . . . . 4431 1 705 . 1 1 84 84 LYS HA H 1 5.25 . . 1 . . . . . . . . 4431 1 706 . 1 1 84 84 LYS CB C 13 28.3 . . 1 . . . . . . . . 4431 1 707 . 1 1 84 84 LYS HB2 H 1 1.84 . . 2 . . . . . . . . 4431 1 708 . 1 1 84 84 LYS HB3 H 1 1.60 . . 2 . . . . . . . . 4431 1 709 . 1 1 84 84 LYS HG2 H 1 1.08 . . 2 . . . . . . . . 4431 1 710 . 1 1 84 84 LYS HG3 H 1 0.87 . . 2 . . . . . . . . 4431 1 711 . 1 1 84 84 LYS HD2 H 1 1.25 . . 2 . . . . . . . . 4431 1 712 . 1 1 85 85 ILE N N 15 118.5 . . 1 . . . . . . . . 4431 1 713 . 1 1 85 85 ILE H H 1 8.50 . . 1 . . . . . . . . 4431 1 714 . 1 1 85 85 ILE CA C 13 53.3 . . 1 . . . . . . . . 4431 1 715 . 1 1 85 85 ILE HA H 1 4.25 . . 1 . . . . . . . . 4431 1 716 . 1 1 85 85 ILE HG12 H 1 1.09 . . 2 . . . . . . . . 4431 1 717 . 1 1 85 85 ILE HG13 H 1 1.34 . . 2 . . . . . . . . 4431 1 718 . 1 1 85 85 ILE HG21 H 1 0.84 . . 1 . . . . . . . . 4431 1 719 . 1 1 85 85 ILE HG22 H 1 0.84 . . 1 . . . . . . . . 4431 1 720 . 1 1 85 85 ILE HG23 H 1 0.84 . . 1 . . . . . . . . 4431 1 721 . 1 1 85 85 ILE HD11 H 1 0.55 . . 1 . . . . . . . . 4431 1 722 . 1 1 85 85 ILE HD12 H 1 0.55 . . 1 . . . . . . . . 4431 1 723 . 1 1 85 85 ILE HD13 H 1 0.55 . . 1 . . . . . . . . 4431 1 724 . 1 1 85 85 ILE CG1 C 13 19.8 . . 4 . . . . . . . . 4431 1 725 . 1 1 85 85 ILE CG2 C 13 11.0 . . 4 . . . . . . . . 4431 1 726 . 1 1 85 85 ILE CD1 C 13 6.9 . . 1 . . . . . . . . 4431 1 727 . 1 1 86 86 GLU N N 15 123.5 . . 1 . . . . . . . . 4431 1 728 . 1 1 86 86 GLU H H 1 7.05 . . 1 . . . . . . . . 4431 1 729 . 1 1 86 86 GLU CA C 13 46.8 . . 1 . . . . . . . . 4431 1 730 . 1 1 86 86 GLU HA H 1 5.00 . . 1 . . . . . . . . 4431 1 731 . 1 1 86 86 GLU CB C 13 29.7 . . 1 . . . . . . . . 4431 1 732 . 1 1 86 86 GLU HB2 H 1 2.04 . . 2 . . . . . . . . 4431 1 733 . 1 1 86 86 GLU HB3 H 1 1.80 . . 2 . . . . . . . . 4431 1 734 . 1 1 86 86 GLU HG2 H 1 2.44 . . 2 . . . . . . . . 4431 1 735 . 1 1 86 86 GLU HG3 H 1 2.39 . . 2 . . . . . . . . 4431 1 736 . 1 1 87 87 VAL N N 15 123.8 . . 1 . . . . . . . . 4431 1 737 . 1 1 87 87 VAL H H 1 9.33 . . 1 . . . . . . . . 4431 1 738 . 1 1 87 87 VAL CA C 13 53.6 . . 1 . . . . . . . . 4431 1 739 . 1 1 87 87 VAL HA H 1 3.58 . . 1 . . . . . . . . 4431 1 740 . 1 1 87 87 VAL CB C 13 25.8 . . 1 . . . . . . . . 4431 1 741 . 1 1 87 87 VAL HB H 1 1.40 . . 1 . . . . . . . . 4431 1 742 . 1 1 87 87 VAL HG11 H 1 0.35 . . 2 . . . . . . . . 4431 1 743 . 1 1 87 87 VAL HG12 H 1 0.35 . . 2 . . . . . . . . 4431 1 744 . 1 1 87 87 VAL HG13 H 1 0.35 . . 2 . . . . . . . . 4431 1 745 . 1 1 87 87 VAL HG21 H 1 -0.63 . . 2 . . . . . . . . 4431 1 746 . 1 1 87 87 VAL HG22 H 1 -0.63 . . 2 . . . . . . . . 4431 1 747 . 1 1 87 87 VAL HG23 H 1 -0.63 . . 2 . . . . . . . . 4431 1 748 . 1 1 87 87 VAL CG1 C 13 11.6 . . 2 . . . . . . . . 4431 1 749 . 1 1 87 87 VAL CG2 C 13 11.3 . . 2 . . . . . . . . 4431 1 750 . 1 1 88 88 ASP N N 15 126.6 . . 1 . . . . . . . . 4431 1 751 . 1 1 88 88 ASP H H 1 9.09 . . 1 . . . . . . . . 4431 1 752 . 1 1 88 88 ASP HA H 1 4.61 . . 1 . . . . . . . . 4431 1 753 . 1 1 88 88 ASP HB2 H 1 3.14 . . 2 . . . . . . . . 4431 1 754 . 1 1 88 88 ASP HB3 H 1 3.09 . . 2 . . . . . . . . 4431 1 755 . 1 1 89 89 CYS N N 15 122.2 . . 1 . . . . . . . . 4431 1 756 . 1 1 89 89 CYS H H 1 8.47 . . 1 . . . . . . . . 4431 1 757 . 1 1 89 89 CYS HA H 1 4.41 . . 1 . . . . . . . . 4431 1 758 . 1 1 89 89 CYS CB C 13 22.3 . . 1 . . . . . . . . 4431 1 759 . 1 1 89 89 CYS HB2 H 1 3.05 . . 2 . . . . . . . . 4431 1 760 . 1 1 89 89 CYS HB3 H 1 3.00 . . 2 . . . . . . . . 4431 1 761 . 1 1 90 90 ASP N N 15 123.4 . . 1 . . . . . . . . 4431 1 762 . 1 1 90 90 ASP H H 1 8.61 . . 1 . . . . . . . . 4431 1 763 . 1 1 90 90 ASP CA C 13 49.9 . . 1 . . . . . . . . 4431 1 764 . 1 1 90 90 ASP HA H 1 4.59 . . 1 . . . . . . . . 4431 1 765 . 1 1 90 90 ASP CB C 13 31.4 . . 1 . . . . . . . . 4431 1 766 . 1 1 90 90 ASP HB2 H 1 3.04 . . 2 . . . . . . . . 4431 1 767 . 1 1 90 90 ASP HB3 H 1 2.62 . . 2 . . . . . . . . 4431 1 768 . 1 1 91 91 GLU N N 15 122.2 . . 1 . . . . . . . . 4431 1 769 . 1 1 91 91 GLU H H 1 7.29 . . 1 . . . . . . . . 4431 1 770 . 1 1 91 91 GLU CA C 13 50.8 . . 1 . . . . . . . . 4431 1 771 . 1 1 91 91 GLU HA H 1 4.05 . . 1 . . . . . . . . 4431 1 772 . 1 1 91 91 GLU HB2 H 1 2.17 . . 2 . . . . . . . . 4431 1 773 . 1 1 91 91 GLU HB3 H 1 2.04 . . 2 . . . . . . . . 4431 1 774 . 1 1 91 91 GLU HG2 H 1 2.33 . . 2 . . . . . . . . 4431 1 775 . 1 1 92 92 ILE N N 15 117.7 . . 1 . . . . . . . . 4431 1 776 . 1 1 92 92 ILE H H 1 7.47 . . 1 . . . . . . . . 4431 1 777 . 1 1 92 92 ILE CA C 13 59.0 . . 1 . . . . . . . . 4431 1 778 . 1 1 92 92 ILE HA H 1 3.33 . . 1 . . . . . . . . 4431 1 779 . 1 1 92 92 ILE HB H 1 1.65 . . 1 . . . . . . . . 4431 1 780 . 1 1 92 92 ILE HG12 H 1 0.78 . . 2 . . . . . . . . 4431 1 781 . 1 1 92 92 ILE HG21 H 1 0.29 . . 1 . . . . . . . . 4431 1 782 . 1 1 92 92 ILE HG22 H 1 0.29 . . 1 . . . . . . . . 4431 1 783 . 1 1 92 92 ILE HG23 H 1 0.29 . . 1 . . . . . . . . 4431 1 784 . 1 1 92 92 ILE HD11 H 1 0.24 . . 1 . . . . . . . . 4431 1 785 . 1 1 92 92 ILE HD12 H 1 0.24 . . 1 . . . . . . . . 4431 1 786 . 1 1 92 92 ILE HD13 H 1 0.24 . . 1 . . . . . . . . 4431 1 787 . 1 1 92 92 ILE CG1 C 13 9.8 . . 1 . . . . . . . . 4431 1 788 . 1 1 92 92 ILE CG2 C 13 7.3 . . 1 . . . . . . . . 4431 1 789 . 1 1 92 92 ILE CD1 C 13 5.7 . . 1 . . . . . . . . 4431 1 790 . 1 1 93 93 SER N N 15 114.8 . . 1 . . . . . . . . 4431 1 791 . 1 1 93 93 SER H H 1 8.09 . . 1 . . . . . . . . 4431 1 792 . 1 1 93 93 SER HA H 1 4.51 . . 1 . . . . . . . . 4431 1 793 . 1 1 93 93 SER HB2 H 1 4.06 . . 2 . . . . . . . . 4431 1 794 . 1 1 93 93 SER HB3 H 1 3.92 . . 2 . . . . . . . . 4431 1 795 . 1 1 94 94 GLU N N 15 121.2 . . 1 . . . . . . . . 4431 1 796 . 1 1 94 94 GLU H H 1 7.64 . . 1 . . . . . . . . 4431 1 797 . 1 1 94 94 GLU CA C 13 51.5 . . 1 . . . . . . . . 4431 1 798 . 1 1 94 94 GLU HA H 1 3.91 . . 1 . . . . . . . . 4431 1 799 . 1 1 94 94 GLU CB C 13 21.7 . . 1 . . . . . . . . 4431 1 800 . 1 1 94 94 GLU HB2 H 1 2.03 . . 2 . . . . . . . . 4431 1 801 . 1 1 94 94 GLU HG2 H 1 2.25 . . 2 . . . . . . . . 4431 1 802 . 1 1 94 94 GLU CG C 13 28.3 . . 1 . . . . . . . . 4431 1 803 . 1 1 95 95 LEU N N 15 119.5 . . 1 . . . . . . . . 4431 1 804 . 1 1 95 95 LEU H H 1 7.45 . . 1 . . . . . . . . 4431 1 805 . 1 1 95 95 LEU CA C 13 49.6 . . 1 . . . . . . . . 4431 1 806 . 1 1 95 95 LEU HA H 1 4.06 . . 1 . . . . . . . . 4431 1 807 . 1 1 95 95 LEU CB C 13 34.8 . . 1 . . . . . . . . 4431 1 808 . 1 1 95 95 LEU HB2 H 1 1.65 . . 2 . . . . . . . . 4431 1 809 . 1 1 95 95 LEU HB3 H 1 1.52 . . 2 . . . . . . . . 4431 1 810 . 1 1 95 95 LEU HD11 H 1 0.78 . . 2 . . . . . . . . 4431 1 811 . 1 1 95 95 LEU HD12 H 1 0.78 . . 2 . . . . . . . . 4431 1 812 . 1 1 95 95 LEU HD13 H 1 0.78 . . 2 . . . . . . . . 4431 1 813 . 1 1 95 95 LEU HD21 H 1 0.67 . . 2 . . . . . . . . 4431 1 814 . 1 1 95 95 LEU HD22 H 1 0.67 . . 2 . . . . . . . . 4431 1 815 . 1 1 95 95 LEU HD23 H 1 0.67 . . 2 . . . . . . . . 4431 1 816 . 1 1 95 95 LEU CD1 C 13 11.7 . . 2 . . . . . . . . 4431 1 817 . 1 1 96 96 LEU N N 15 114.9 . . 1 . . . . . . . . 4431 1 818 . 1 1 96 96 LEU H H 1 8.29 . . 1 . . . . . . . . 4431 1 819 . 1 1 96 96 LEU CA C 13 47.6 . . 1 . . . . . . . . 4431 1 820 . 1 1 96 96 LEU HA H 1 4.05 . . 1 . . . . . . . . 4431 1 821 . 1 1 96 96 LEU HB2 H 1 1.77 . . 2 . . . . . . . . 4431 1 822 . 1 1 96 96 LEU HB3 H 1 1.34 . . 2 . . . . . . . . 4431 1 823 . 1 1 96 96 LEU HD11 H 1 0.67 . . 2 . . . . . . . . 4431 1 824 . 1 1 96 96 LEU HD12 H 1 0.67 . . 2 . . . . . . . . 4431 1 825 . 1 1 96 96 LEU HD13 H 1 0.67 . . 2 . . . . . . . . 4431 1 826 . 1 1 96 96 LEU HD21 H 1 0.41 . . 2 . . . . . . . . 4431 1 827 . 1 1 96 96 LEU HD22 H 1 0.41 . . 2 . . . . . . . . 4431 1 828 . 1 1 96 96 LEU HD23 H 1 0.41 . . 2 . . . . . . . . 4431 1 829 . 1 1 96 96 LEU CD1 C 13 18.8 . . 2 . . . . . . . . 4431 1 830 . 1 1 96 96 LEU CD2 C 13 14.5 . . 2 . . . . . . . . 4431 1 831 . 1 1 97 97 GLY N N 15 106.7 . . 1 . . . . . . . . 4431 1 832 . 1 1 97 97 GLY H H 1 8.02 . . 1 . . . . . . . . 4431 1 833 . 1 1 97 97 GLY CA C 13 37.4 . . 1 . . . . . . . . 4431 1 834 . 1 1 97 97 GLY HA2 H 1 3.92 . . 2 . . . . . . . . 4431 1 835 . 1 1 97 97 GLY HA3 H 1 3.73 . . 2 . . . . . . . . 4431 1 836 . 1 1 98 98 ARG N N 15 114.6 . . 1 . . . . . . . . 4431 1 837 . 1 1 98 98 ARG H H 1 7.64 . . 1 . . . . . . . . 4431 1 838 . 1 1 98 98 ARG CA C 13 46.1 . . 1 . . . . . . . . 4431 1 839 . 1 1 98 98 ARG HA H 1 4.51 . . 1 . . . . . . . . 4431 1 840 . 1 1 98 98 ARG CB C 13 24.5 . . 1 . . . . . . . . 4431 1 841 . 1 1 98 98 ARG HB2 H 1 1.84 . . 2 . . . . . . . . 4431 1 842 . 1 1 98 98 ARG HB3 H 1 1.63 . . 2 . . . . . . . . 4431 1 843 . 1 1 98 98 ARG HG2 H 1 1.33 . . 2 . . . . . . . . 4431 1 844 . 1 1 98 98 ARG HG3 H 1 1.21 . . 2 . . . . . . . . 4431 1 845 . 1 1 98 98 ARG HD2 H 1 3.05 . . 2 . . . . . . . . 4431 1 846 . 1 1 98 98 ARG HE H 1 7.4 . . 1 . . . . . . . . 4431 1 847 . 1 1 98 98 ARG CG C 13 18.5 . . 1 . . . . . . . . 4431 1 848 . 1 1 98 98 ARG CD C 13 35.8 . . 1 . . . . . . . . 4431 1 849 . 1 1 98 98 ARG NE N 15 113.9 . . 1 . . . . . . . . 4431 1 850 . 1 1 99 99 GLN N N 15 117.8 . . 1 . . . . . . . . 4431 1 851 . 1 1 99 99 GLN H H 1 8.27 . . 1 . . . . . . . . 4431 1 852 . 1 1 99 99 GLN CA C 13 49.9 . . 1 . . . . . . . . 4431 1 853 . 1 1 99 99 GLN HA H 1 3.89 . . 1 . . . . . . . . 4431 1 854 . 1 1 99 99 GLN HB2 H 1 1.90 . . 2 . . . . . . . . 4431 1 855 . 1 1 99 99 GLN HG2 H 1 2.23 . . 2 . . . . . . . . 4431 1 856 . 1 1 99 99 GLN HE21 H 1 7.44 . . 2 . . . . . . . . 4431 1 857 . 1 1 99 99 GLN HE22 H 1 6.72 . . 2 . . . . . . . . 4431 1 858 . 1 1 99 99 GLN CG C 13 26.1 . . 1 . . . . . . . . 4431 1 859 . 1 1 99 99 GLN NE2 N 15 112.1 . . 1 . . . . . . . . 4431 1 860 . 1 1 100 100 PHE N N 15 131.1 . . 1 . . . . . . . . 4431 1 861 . 1 1 100 100 PHE H H 1 8.88 . . 1 . . . . . . . . 4431 1 862 . 1 1 100 100 PHE HA H 1 4.56 . . 1 . . . . . . . . 4431 1 863 . 1 1 100 100 PHE HB2 H 1 2.85 . . 2 . . . . . . . . 4431 1 864 . 1 1 100 100 PHE HB3 H 1 2.59 . . 2 . . . . . . . . 4431 1 865 . 1 1 100 100 PHE HD1 H 1 6.98 . . 3 . . . . . . . . 4431 1 866 . 1 1 101 101 ASN N N 15 124.1 . . 1 . . . . . . . . 4431 1 867 . 1 1 101 101 ASN H H 1 8.85 . . 1 . . . . . . . . 4431 1 868 . 1 1 101 101 ASN HA H 1 5.03 . . 1 . . . . . . . . 4431 1 869 . 1 1 101 101 ASN HB2 H 1 2.72 . . 2 . . . . . . . . 4431 1 870 . 1 1 101 101 ASN HB3 H 1 2.55 . . 2 . . . . . . . . 4431 1 871 . 1 1 101 101 ASN HD21 H 1 7.47 . . 2 . . . . . . . . 4431 1 872 . 1 1 101 101 ASN HD22 H 1 6.83 . . 2 . . . . . . . . 4431 1 873 . 1 1 101 101 ASN ND2 N 15 113.2 . . 1 . . . . . . . . 4431 1 874 . 1 1 102 102 VAL N N 15 118.4 . . 1 . . . . . . . . 4431 1 875 . 1 1 102 102 VAL H H 1 8.18 . . 1 . . . . . . . . 4431 1 876 . 1 1 102 102 VAL CA C 13 53.6 . . 1 . . . . . . . . 4431 1 877 . 1 1 102 102 VAL HA H 1 3.96 . . 1 . . . . . . . . 4431 1 878 . 1 1 102 102 VAL CB C 13 24.1 . . 1 . . . . . . . . 4431 1 879 . 1 1 102 102 VAL HB H 1 1.77 . . 1 . . . . . . . . 4431 1 880 . 1 1 102 102 VAL HG11 H 1 0.75 . . 2 . . . . . . . . 4431 1 881 . 1 1 102 102 VAL HG12 H 1 0.75 . . 2 . . . . . . . . 4431 1 882 . 1 1 102 102 VAL HG13 H 1 0.75 . . 2 . . . . . . . . 4431 1 883 . 1 1 102 102 VAL HG21 H 1 0.69 . . 2 . . . . . . . . 4431 1 884 . 1 1 102 102 VAL HG22 H 1 0.69 . . 2 . . . . . . . . 4431 1 885 . 1 1 102 102 VAL HG23 H 1 0.69 . . 2 . . . . . . . . 4431 1 886 . 1 1 103 103 TYR N N 15 118.9 . . 1 . . . . . . . . 4431 1 887 . 1 1 103 103 TYR H H 1 7.46 . . 1 . . . . . . . . 4431 1 888 . 1 1 103 103 TYR HA H 1 4.04 . . 1 . . . . . . . . 4431 1 889 . 1 1 103 103 TYR CB C 13 29.2 . . 1 . . . . . . . . 4431 1 890 . 1 1 103 103 TYR HB2 H 1 2.86 . . 2 . . . . . . . . 4431 1 891 . 1 1 103 103 TYR HD1 H 1 6.94 . . 3 . . . . . . . . 4431 1 892 . 1 1 104 104 ASP N N 15 119.8 . . 1 . . . . . . . . 4431 1 893 . 1 1 104 104 ASP H H 1 7.23 . . 1 . . . . . . . . 4431 1 894 . 1 1 104 104 ASP CA C 13 39.8 . . 1 . . . . . . . . 4431 1 895 . 1 1 104 104 ASP HA H 1 4.12 . . 1 . . . . . . . . 4431 1 896 . 1 1 104 104 ASP HB2 H 1 2.09 . . 2 . . . . . . . . 4431 1 897 . 1 1 104 104 ASP HB3 H 1 1.92 . . 2 . . . . . . . . 4431 1 898 . 1 1 105 105 PHE N N 15 119.4 . . 1 . . . . . . . . 4431 1 899 . 1 1 105 105 PHE H H 1 7.23 . . 1 . . . . . . . . 4431 1 900 . 1 1 105 105 PHE HA H 1 4.01 . . 1 . . . . . . . . 4431 1 901 . 1 1 105 105 PHE HB2 H 1 2.89 . . 2 . . . . . . . . 4431 1 902 . 1 1 105 105 PHE HB3 H 1 2.75 . . 2 . . . . . . . . 4431 1 903 . 1 1 105 105 PHE HD1 H 1 6.43 . . 3 . . . . . . . . 4431 1 904 . 1 1 106 106 LEU N N 15 115.7 . . 1 . . . . . . . . 4431 1 905 . 1 1 106 106 LEU H H 1 8.01 . . 1 . . . . . . . . 4431 1 906 . 1 1 106 106 LEU HA H 1 3.39 . . 1 . . . . . . . . 4431 1 907 . 1 1 106 106 LEU HB2 H 1 1.72 . . 2 . . . . . . . . 4431 1 908 . 1 1 106 106 LEU HD11 H 1 0.71 . . 2 . . . . . . . . 4431 1 909 . 1 1 106 106 LEU HD12 H 1 0.71 . . 2 . . . . . . . . 4431 1 910 . 1 1 106 106 LEU HD13 H 1 0.71 . . 2 . . . . . . . . 4431 1 911 . 1 1 106 106 LEU HD21 H 1 0.55 . . 2 . . . . . . . . 4431 1 912 . 1 1 106 106 LEU HD22 H 1 0.55 . . 2 . . . . . . . . 4431 1 913 . 1 1 106 106 LEU HD23 H 1 0.55 . . 2 . . . . . . . . 4431 1 914 . 1 1 106 106 LEU CD1 C 13 15.3 . . 1 . . . . . . . . 4431 1 915 . 1 1 107 107 VAL N N 15 116.0 . . 1 . . . . . . . . 4431 1 916 . 1 1 107 107 VAL H H 1 6.94 . . 1 . . . . . . . . 4431 1 917 . 1 1 107 107 VAL CA C 13 57.1 . . 1 . . . . . . . . 4431 1 918 . 1 1 107 107 VAL HA H 1 3.60 . . 1 . . . . . . . . 4431 1 919 . 1 1 107 107 VAL CB C 13 24.2 . . 1 . . . . . . . . 4431 1 920 . 1 1 107 107 VAL HB H 1 1.99 . . 1 . . . . . . . . 4431 1 921 . 1 1 107 107 VAL HG11 H 1 0.92 . . 2 . . . . . . . . 4431 1 922 . 1 1 107 107 VAL HG12 H 1 0.92 . . 2 . . . . . . . . 4431 1 923 . 1 1 107 107 VAL HG13 H 1 0.92 . . 2 . . . . . . . . 4431 1 924 . 1 1 107 107 VAL HG21 H 1 0.82 . . 2 . . . . . . . . 4431 1 925 . 1 1 107 107 VAL HG22 H 1 0.82 . . 2 . . . . . . . . 4431 1 926 . 1 1 107 107 VAL HG23 H 1 0.82 . . 2 . . . . . . . . 4431 1 927 . 1 1 107 107 VAL CG1 C 13 14.2 . . 2 . . . . . . . . 4431 1 928 . 1 1 107 107 VAL CG2 C 13 13.2 . . 2 . . . . . . . . 4431 1 929 . 1 1 108 108 ASP N N 15 116.8 . . 1 . . . . . . . . 4431 1 930 . 1 1 108 108 ASP H H 1 7.30 . . 1 . . . . . . . . 4431 1 931 . 1 1 108 108 ASP CA C 13 48.0 . . 1 . . . . . . . . 4431 1 932 . 1 1 108 108 ASP HA H 1 4.64 . . 1 . . . . . . . . 4431 1 933 . 1 1 109 109 VAL N N 15 121.0 . . 1 . . . . . . . . 4431 1 934 . 1 1 109 109 VAL H H 1 7.06 . . 1 . . . . . . . . 4431 1 935 . 1 1 109 109 VAL CA C 13 55.5 . . 1 . . . . . . . . 4431 1 936 . 1 1 109 109 VAL HA H 1 3.69 . . 1 . . . . . . . . 4431 1 937 . 1 1 109 109 VAL CB C 13 23.2 . . 1 . . . . . . . . 4431 1 938 . 1 1 109 109 VAL HB H 1 1.89 . . 1 . . . . . . . . 4431 1 939 . 1 1 109 109 VAL HG11 H 1 0.51 . . 2 . . . . . . . . 4431 1 940 . 1 1 109 109 VAL HG12 H 1 0.51 . . 2 . . . . . . . . 4431 1 941 . 1 1 109 109 VAL HG13 H 1 0.51 . . 2 . . . . . . . . 4431 1 942 . 1 1 109 109 VAL HG21 H 1 0.10 . . 2 . . . . . . . . 4431 1 943 . 1 1 109 109 VAL HG22 H 1 0.10 . . 2 . . . . . . . . 4431 1 944 . 1 1 109 109 VAL HG23 H 1 0.10 . . 2 . . . . . . . . 4431 1 945 . 1 1 109 109 VAL CG1 C 13 14.8 . . 2 . . . . . . . . 4431 1 946 . 1 1 109 109 VAL CG2 C 13 14.2 . . 2 . . . . . . . . 4431 1 947 . 1 1 110 110 SER N N 15 123.9 . . 1 . . . . . . . . 4431 1 948 . 1 1 110 110 SER H H 1 8.95 . . 1 . . . . . . . . 4431 1 949 . 1 1 110 110 SER CA C 13 51.8 . . 1 . . . . . . . . 4431 1 950 . 1 1 110 110 SER HA H 1 4.40 . . 1 . . . . . . . . 4431 1 951 . 1 1 110 110 SER CB C 13 56.8 . . 1 . . . . . . . . 4431 1 952 . 1 1 110 110 SER HB2 H 1 3.39 . . 2 . . . . . . . . 4431 1 953 . 1 1 111 111 SER N N 15 111.5 . . 1 . . . . . . . . 4431 1 954 . 1 1 111 111 SER H H 1 7.39 . . 1 . . . . . . . . 4431 1 955 . 1 1 112 112 THR HA H 1 4.92 . . 1 . . . . . . . . 4431 1 956 . 1 1 112 112 THR HB H 1 3.96 . . 1 . . . . . . . . 4431 1 957 . 1 1 112 112 THR HG21 H 1 1.02 . . 1 . . . . . . . . 4431 1 958 . 1 1 112 112 THR HG22 H 1 1.02 . . 1 . . . . . . . . 4431 1 959 . 1 1 112 112 THR HG23 H 1 1.02 . . 1 . . . . . . . . 4431 1 960 . 1 1 113 113 ILE N N 15 121.9 . . 1 . . . . . . . . 4431 1 961 . 1 1 113 113 ILE H H 1 8.82 . . 1 . . . . . . . . 4431 1 962 . 1 1 113 113 ILE HA H 1 4.13 . . 1 . . . . . . . . 4431 1 963 . 1 1 113 113 ILE HB H 1 1.35 . . 1 . . . . . . . . 4431 1 964 . 1 1 113 113 ILE HG12 H 1 0.91 . . 2 . . . . . . . . 4431 1 965 . 1 1 113 113 ILE HG21 H 1 0.61 . . 4 . . . . . . . . 4431 1 966 . 1 1 113 113 ILE HG22 H 1 0.61 . . 4 . . . . . . . . 4431 1 967 . 1 1 113 113 ILE HG23 H 1 0.61 . . 4 . . . . . . . . 4431 1 968 . 1 1 113 113 ILE HD11 H 1 0.74 . . 1 . . . . . . . . 4431 1 969 . 1 1 113 113 ILE HD12 H 1 0.74 . . 1 . . . . . . . . 4431 1 970 . 1 1 113 113 ILE HD13 H 1 0.74 . . 1 . . . . . . . . 4431 1 971 . 1 1 113 113 ILE CG2 C 13 9.5 . . 4 . . . . . . . . 4431 1 972 . 1 1 113 113 ILE CD1 C 13 8.5 . . 1 . . . . . . . . 4431 1 973 . 1 1 114 114 GLY N N 15 112.1 . . 1 . . . . . . . . 4431 1 974 . 1 1 114 114 GLY H H 1 8.06 . . 1 . . . . . . . . 4431 1 975 . 1 1 114 114 GLY CA C 13 35.5 . . 1 . . . . . . . . 4431 1 976 . 1 1 114 114 GLY HA2 H 1 4.36 . . 2 . . . . . . . . 4431 1 977 . 1 1 114 114 GLY HA3 H 1 3.72 . . 2 . . . . . . . . 4431 1 978 . 1 1 115 115 ARG N N 15 121.0 . . 1 . . . . . . . . 4431 1 979 . 1 1 115 115 ARG H H 1 8.77 . . 1 . . . . . . . . 4431 1 980 . 1 1 115 115 ARG HA H 1 4.46 . . 1 . . . . . . . . 4431 1 981 . 1 1 115 115 ARG HB2 H 1 1.79 . . 2 . . . . . . . . 4431 1 982 . 1 1 115 115 ARG HG2 H 1 1.53 . . 2 . . . . . . . . 4431 1 983 . 1 1 115 115 ARG HG3 H 1 1.37 . . 2 . . . . . . . . 4431 1 984 . 1 1 115 115 ARG HD2 H 1 3.15 . . 2 . . . . . . . . 4431 1 985 . 1 1 115 115 ARG HD3 H 1 3.05 . . 2 . . . . . . . . 4431 1 986 . 1 1 115 115 ARG HE H 1 7.26 . . 1 . . . . . . . . 4431 1 987 . 1 1 115 115 ARG CG C 13 20.0 . . 1 . . . . . . . . 4431 1 988 . 1 1 115 115 ARG CD C 13 37.8 . . 1 . . . . . . . . 4431 1 989 . 1 1 115 115 ARG NE N 15 112.3 . . 1 . . . . . . . . 4431 1 990 . 1 1 116 116 ALA N N 15 129.3 . . 1 . . . . . . . . 4431 1 991 . 1 1 116 116 ALA H H 1 8.51 . . 1 . . . . . . . . 4431 1 992 . 1 1 116 116 ALA HA H 1 5.35 . . 1 . . . . . . . . 4431 1 993 . 1 1 116 116 ALA CB C 13 14.5 . . 1 . . . . . . . . 4431 1 994 . 1 1 116 116 ALA HB1 H 1 1.17 . . 1 . . . . . . . . 4431 1 995 . 1 1 116 116 ALA HB2 H 1 1.17 . . 1 . . . . . . . . 4431 1 996 . 1 1 116 116 ALA HB3 H 1 1.17 . . 1 . . . . . . . . 4431 1 997 . 1 1 117 117 TYR N N 15 118.0 . . 1 . . . . . . . . 4431 1 998 . 1 1 117 117 TYR H H 1 8.64 . . 1 . . . . . . . . 4431 1 999 . 1 1 117 117 TYR CA C 13 45.2 . . 1 . . . . . . . . 4431 1 1000 . 1 1 117 117 TYR HA H 1 4.81 . . 1 . . . . . . . . 4431 1 1001 . 1 1 117 117 TYR HB2 H 1 2.95 . . 2 . . . . . . . . 4431 1 1002 . 1 1 117 117 TYR HB3 H 1 2.85 . . 2 . . . . . . . . 4431 1 1003 . 1 1 117 117 TYR HD1 H 1 6.58 . . 3 . . . . . . . . 4431 1 1004 . 1 1 118 118 THR N N 15 110.6 . . 1 . . . . . . . . 4431 1 1005 . 1 1 118 118 THR H H 1 8.39 . . 1 . . . . . . . . 4431 1 1006 . 1 1 118 118 THR CA C 13 52.1 . . 1 . . . . . . . . 4431 1 1007 . 1 1 118 118 THR HA H 1 5.10 . . 1 . . . . . . . . 4431 1 1008 . 1 1 118 118 THR CB C 13 63.4 . . 1 . . . . . . . . 4431 1 1009 . 1 1 118 118 THR HB H 1 4.05 . . 1 . . . . . . . . 4431 1 1010 . 1 1 118 118 THR HG21 H 1 1.11 . . 1 . . . . . . . . 4431 1 1011 . 1 1 118 118 THR HG22 H 1 1.11 . . 1 . . . . . . . . 4431 1 1012 . 1 1 118 118 THR HG23 H 1 1.11 . . 1 . . . . . . . . 4431 1 1013 . 1 1 118 118 THR CG2 C 13 15.0 . . 1 . . . . . . . . 4431 1 1014 . 1 1 119 119 LEU N N 15 124.4 . . 1 . . . . . . . . 4431 1 1015 . 1 1 119 119 LEU H H 1 8.21 . . 1 . . . . . . . . 4431 1 1016 . 1 1 119 119 LEU CA C 13 47.4 . . 1 . . . . . . . . 4431 1 1017 . 1 1 119 119 LEU HA H 1 4.51 . . 1 . . . . . . . . 4431 1 1018 . 1 1 119 119 LEU CB C 13 36.7 . . 1 . . . . . . . . 4431 1 1019 . 1 1 119 119 LEU HB2 H 1 1.66 . . 2 . . . . . . . . 4431 1 1020 . 1 1 119 119 LEU HB3 H 1 1.46 . . 2 . . . . . . . . 4431 1 1021 . 1 1 119 119 LEU HD11 H 1 0.87 . . 2 . . . . . . . . 4431 1 1022 . 1 1 119 119 LEU HD12 H 1 0.87 . . 2 . . . . . . . . 4431 1 1023 . 1 1 119 119 LEU HD13 H 1 0.87 . . 2 . . . . . . . . 4431 1 1024 . 1 1 119 119 LEU HD21 H 1 0.73 . . 2 . . . . . . . . 4431 1 1025 . 1 1 119 119 LEU HD22 H 1 0.73 . . 2 . . . . . . . . 4431 1 1026 . 1 1 119 119 LEU HD23 H 1 0.73 . . 2 . . . . . . . . 4431 1 1027 . 1 1 120 120 GLY N N 15 118.1 . . 1 . . . . . . . . 4431 1 1028 . 1 1 120 120 GLY H H 1 9.12 . . 1 . . . . . . . . 4431 1 1029 . 1 1 120 120 GLY HA2 H 1 3.80 . . 2 . . . . . . . . 4431 1 1030 . 1 1 120 120 GLY HA3 H 1 3.66 . . 2 . . . . . . . . 4431 1 1031 . 1 1 121 121 ASN N N 15 126.9 . . 1 . . . . . . . . 4431 1 1032 . 1 1 121 121 ASN H H 1 8.96 . . 1 . . . . . . . . 4431 1 1033 . 1 1 121 121 ASN CA C 13 43.3 . . 1 . . . . . . . . 4431 1 1034 . 1 1 121 121 ASN HA H 1 5.24 . . 1 . . . . . . . . 4431 1 1035 . 1 1 121 121 ASN CB C 13 31.7 . . 1 . . . . . . . . 4431 1 1036 . 1 1 121 121 ASN HB2 H 1 2.92 . . 2 . . . . . . . . 4431 1 1037 . 1 1 121 121 ASN HB3 H 1 2.40 . . 2 . . . . . . . . 4431 1 1038 . 1 1 121 121 ASN HD21 H 1 7.89 . . 2 . . . . . . . . 4431 1 1039 . 1 1 121 121 ASN HD22 H 1 6.81 . . 2 . . . . . . . . 4431 1 1040 . 1 1 121 121 ASN ND2 N 15 111.2 . . 1 . . . . . . . . 4431 1 1041 . 1 1 122 122 LYS N N 15 117.6 . . 1 . . . . . . . . 4431 1 1042 . 1 1 122 122 LYS H H 1 7.79 . . 1 . . . . . . . . 4431 1 1043 . 1 1 122 122 LYS CA C 13 47.4 . . 1 . . . . . . . . 4431 1 1044 . 1 1 122 122 LYS HA H 1 5.04 . . 1 . . . . . . . . 4431 1 1045 . 1 1 122 122 LYS HB2 H 1 1.71 . . 2 . . . . . . . . 4431 1 1046 . 1 1 122 122 LYS HG2 H 1 1.12 . . 2 . . . . . . . . 4431 1 1047 . 1 1 123 123 PHE N N 15 127.1 . . 1 . . . . . . . . 4431 1 1048 . 1 1 123 123 PHE H H 1 8.76 . . 1 . . . . . . . . 4431 1 1049 . 1 1 123 123 PHE CA C 13 48.3 . . 1 . . . . . . . . 4431 1 1050 . 1 1 123 123 PHE HA H 1 4.78 . . 1 . . . . . . . . 4431 1 1051 . 1 1 123 123 PHE HB2 H 1 2.47 . . 2 . . . . . . . . 4431 1 1052 . 1 1 123 123 PHE HB3 H 1 2.39 . . 2 . . . . . . . . 4431 1 1053 . 1 1 123 123 PHE HD1 H 1 6.74 . . 3 . . . . . . . . 4431 1 1054 . 1 1 124 124 THR N N 15 124.4 . . 1 . . . . . . . . 4431 1 1055 . 1 1 124 124 THR H H 1 8.08 . . 1 . . . . . . . . 4431 1 1056 . 1 1 124 124 THR HA H 1 5.06 . . 1 . . . . . . . . 4431 1 1057 . 1 1 124 124 THR HG21 H 1 1.25 . . 1 . . . . . . . . 4431 1 1058 . 1 1 124 124 THR HG22 H 1 1.25 . . 1 . . . . . . . . 4431 1 1059 . 1 1 124 124 THR HG23 H 1 1.25 . . 1 . . . . . . . . 4431 1 1060 . 1 1 124 124 THR CG2 C 13 14.1 . . 1 . . . . . . . . 4431 1 1061 . 1 1 125 125 ILE N N 15 121.1 . . 1 . . . . . . . . 4431 1 1062 . 1 1 125 125 ILE H H 1 8.32 . . 1 . . . . . . . . 4431 1 1063 . 1 1 125 125 ILE CA C 13 54.9 . . 1 . . . . . . . . 4431 1 1064 . 1 1 125 125 ILE HA H 1 4.98 . . 1 . . . . . . . . 4431 1 1065 . 1 1 125 125 ILE HB H 1 1.39 . . 1 . . . . . . . . 4431 1 1066 . 1 1 125 125 ILE HG12 H 1 1.10 . . 2 . . . . . . . . 4431 1 1067 . 1 1 125 125 ILE HG21 H 1 0.68 . . 1 . . . . . . . . 4431 1 1068 . 1 1 125 125 ILE HG22 H 1 0.68 . . 1 . . . . . . . . 4431 1 1069 . 1 1 125 125 ILE HG23 H 1 0.68 . . 1 . . . . . . . . 4431 1 1070 . 1 1 125 125 ILE HD11 H 1 0.82 . . 1 . . . . . . . . 4431 1 1071 . 1 1 125 125 ILE HD12 H 1 0.82 . . 1 . . . . . . . . 4431 1 1072 . 1 1 125 125 ILE HD13 H 1 0.82 . . 1 . . . . . . . . 4431 1 1073 . 1 1 125 125 ILE CD1 C 13 9.5 . . 1 . . . . . . . . 4431 1 1074 . 1 1 126 126 THR N N 15 118.9 . . 1 . . . . . . . . 4431 1 1075 . 1 1 126 126 THR H H 1 8.93 . . 1 . . . . . . . . 4431 1 1076 . 1 1 126 126 THR CA C 13 58.8 . . 1 . . . . . . . . 4431 1 1077 . 1 1 126 126 THR HA H 1 5.26 . . 1 . . . . . . . . 4431 1 1078 . 1 1 126 126 THR CB C 13 63.7 . . 1 . . . . . . . . 4431 1 1079 . 1 1 126 126 THR HB H 1 3.94 . . 1 . . . . . . . . 4431 1 1080 . 1 1 126 126 THR HG21 H 1 1.27 . . 1 . . . . . . . . 4431 1 1081 . 1 1 126 126 THR HG22 H 1 1.27 . . 1 . . . . . . . . 4431 1 1082 . 1 1 126 126 THR HG23 H 1 1.27 . . 1 . . . . . . . . 4431 1 1083 . 1 1 126 126 THR CG2 C 13 13.2 . . 1 . . . . . . . . 4431 1 1084 . 1 1 127 127 SER N N 15 119.1 . . 1 . . . . . . . . 4431 1 1085 . 1 1 127 127 SER H H 1 8.26 . . 1 . . . . . . . . 4431 1 1086 . 1 1 127 127 SER CA C 13 50.2 . . 1 . . . . . . . . 4431 1 1087 . 1 1 127 127 SER HA H 1 4.38 . . 1 . . . . . . . . 4431 1 1088 . 1 1 127 127 SER HB2 H 1 3.65 . . 2 . . . . . . . . 4431 1 1089 . 1 1 128 128 GLU N N 15 123.7 . . 1 . . . . . . . . 4431 1 1090 . 1 1 128 128 GLU H H 1 8.56 . . 1 . . . . . . . . 4431 1 1091 . 1 1 128 128 GLU CA C 13 48.3 . . 1 . . . . . . . . 4431 1 1092 . 1 1 128 128 GLU HA H 1 4.14 . . 1 . . . . . . . . 4431 1 1093 . 1 1 128 128 GLU HB2 H 1 2.00 . . 2 . . . . . . . . 4431 1 1094 . 1 1 128 128 GLU HB3 H 1 1.89 . . 2 . . . . . . . . 4431 1 1095 . 1 1 128 128 GLU HG2 H 1 2.21 . . 2 . . . . . . . . 4431 1 1096 . 1 1 128 128 GLU HG3 H 1 2.14 . . 2 . . . . . . . . 4431 1 1097 . 1 1 128 128 GLU CG C 13 26.1 . . 1 . . . . . . . . 4431 1 1098 . 1 1 129 129 LEU N N 15 122.5 . . 1 . . . . . . . . 4431 1 1099 . 1 1 129 129 LEU H H 1 8.32 . . 1 . . . . . . . . 4431 1 1100 . 1 1 129 129 LEU HA H 1 4.13 . . 1 . . . . . . . . 4431 1 1101 . 1 1 129 129 LEU HB2 H 1 1.52 . . 2 . . . . . . . . 4431 1 1102 . 1 1 129 129 LEU HD11 H 1 0.77 . . 2 . . . . . . . . 4431 1 1103 . 1 1 129 129 LEU HD12 H 1 0.77 . . 2 . . . . . . . . 4431 1 1104 . 1 1 129 129 LEU HD13 H 1 0.77 . . 2 . . . . . . . . 4431 1 1105 . 1 1 130 130 MET N N 15 119.2 . . 1 . . . . . . . . 4431 1 1106 . 1 1 130 130 MET H H 1 8.12 . . 1 . . . . . . . . 4431 1 1107 . 1 1 130 130 MET CA C 13 48.2 . . 1 . . . . . . . . 4431 1 1108 . 1 1 130 130 MET HA H 1 4.29 . . 1 . . . . . . . . 4431 1 1109 . 1 1 130 130 MET HB2 H 1 1.93 . . 2 . . . . . . . . 4431 1 1110 . 1 1 130 130 MET HG2 H 1 2.41 . . 2 . . . . . . . . 4431 1 1111 . 1 1 130 130 MET CG C 13 25.1 . . 1 . . . . . . . . 4431 1 1112 . 1 1 131 131 GLY N N 15 108.9 . . 1 . . . . . . . . 4431 1 1113 . 1 1 131 131 GLY H H 1 8.29 . . 1 . . . . . . . . 4431 1 1114 . 1 1 131 131 GLY HA2 H 1 3.86 . . 2 . . . . . . . . 4431 1 1115 . 1 1 131 131 GLY HA3 H 1 3.79 . . 2 . . . . . . . . 4431 1 1116 . 1 1 132 132 LEU N N 15 121.0 . . 1 . . . . . . . . 4431 1 1117 . 1 1 132 132 LEU H H 1 7.95 . . 1 . . . . . . . . 4431 1 1118 . 1 1 132 132 LEU CA C 13 47.4 . . 1 . . . . . . . . 4431 1 1119 . 1 1 132 132 LEU HA H 1 4.30 . . 1 . . . . . . . . 4431 1 1120 . 1 1 132 132 LEU HB2 H 1 1.50 . . 2 . . . . . . . . 4431 1 1121 . 1 1 132 132 LEU HD11 H 1 0.76 . . 2 . . . . . . . . 4431 1 1122 . 1 1 132 132 LEU HD12 H 1 0.76 . . 2 . . . . . . . . 4431 1 1123 . 1 1 132 132 LEU HD13 H 1 0.76 . . 2 . . . . . . . . 4431 1 1124 . 1 1 133 133 ASP CA C 13 46.4 . . 1 . . . . . . . . 4431 1 1125 . 1 1 133 133 ASP HA H 1 4.43 . . 1 . . . . . . . . 4431 1 1126 . 1 1 133 133 ASP CB C 13 33.2 . . 1 . . . . . . . . 4431 1 1127 . 1 1 133 133 ASP HB2 H 1 2.58 . . 2 . . . . . . . . 4431 1 1128 . 1 1 133 133 ASP HB3 H 1 2.51 . . 2 . . . . . . . . 4431 1 1129 . 1 1 134 134 ARG N N 15 120.9 . . 1 . . . . . . . . 4431 1 1130 . 1 1 134 134 ARG H H 1 7.97 . . 1 . . . . . . . . 4431 1 1131 . 1 1 134 134 ARG CA C 13 50.2 . . 1 . . . . . . . . 4431 1 1132 . 1 1 134 134 ARG HA H 1 4.18 . . 1 . . . . . . . . 4431 1 1133 . 1 1 134 134 ARG HB2 H 1 1.72 . . 2 . . . . . . . . 4431 1 1134 . 1 1 134 134 ARG HB3 H 1 1.61 . . 2 . . . . . . . . 4431 1 1135 . 1 1 134 134 ARG HG2 H 1 1.48 . . 2 . . . . . . . . 4431 1 1136 . 1 1 134 134 ARG HD2 H 1 3.02 . . 2 . . . . . . . . 4431 1 1137 . 1 1 134 134 ARG HE H 1 7.15 . . 1 . . . . . . . . 4431 1 1138 . 1 1 134 134 ARG CG C 13 19.5 . . 1 . . . . . . . . 4431 1 1139 . 1 1 134 134 ARG CD C 13 35.5 . . 1 . . . . . . . . 4431 1 1140 . 1 1 134 134 ARG NE N 15 113.2 . . 1 . . . . . . . . 4431 1 1141 . 1 1 135 135 LYS N N 15 121.7 . . 1 . . . . . . . . 4431 1 1142 . 1 1 135 135 LYS H H 1 8.27 . . 1 . . . . . . . . 4431 1 1143 . 1 1 135 135 LYS HA H 1 4.18 . . 1 . . . . . . . . 4431 1 1144 . 1 1 135 135 LYS HB2 H 1 1.68 . . 2 . . . . . . . . 4431 1 1145 . 1 1 135 135 LYS HG2 H 1 1.31 . . 2 . . . . . . . . 4431 1 1146 . 1 1 135 135 LYS HD2 H 1 1.5 . . 2 . . . . . . . . 4431 1 1147 . 1 1 135 135 LYS HE2 H 1 3.03 . . 2 . . . . . . . . 4431 1 1148 . 1 1 136 136 LEU N N 15 122.9 . . 1 . . . . . . . . 4431 1 1149 . 1 1 136 136 LEU H H 1 8.18 . . 1 . . . . . . . . 4431 1 1150 . 1 1 136 136 LEU HA H 1 4.19 . . 1 . . . . . . . . 4431 1 1151 . 1 1 136 136 LEU HB2 H 1 1.69 . . 2 . . . . . . . . 4431 1 1152 . 1 1 136 136 LEU HB3 H 1 1.51 . . 2 . . . . . . . . 4431 1 1153 . 1 1 136 136 LEU HD11 H 1 0.74 . . 2 . . . . . . . . 4431 1 1154 . 1 1 136 136 LEU HD12 H 1 0.74 . . 2 . . . . . . . . 4431 1 1155 . 1 1 136 136 LEU HD13 H 1 0.74 . . 2 . . . . . . . . 4431 1 1156 . 1 1 136 136 LEU CD1 C 13 15.7 . . 2 . . . . . . . . 4431 1 1157 . 1 1 137 137 GLU N N 15 120.4 . . 1 . . . . . . . . 4431 1 1158 . 1 1 137 137 GLU H H 1 8.32 . . 1 . . . . . . . . 4431 1 1159 . 1 1 137 137 GLU HA H 1 4.13 . . 1 . . . . . . . . 4431 1 1160 . 1 1 137 137 GLU HB2 H 1 1.90 . . 2 . . . . . . . . 4431 1 1161 . 1 1 137 137 GLU HB3 H 1 1.81 . . 2 . . . . . . . . 4431 1 1162 . 1 1 137 137 GLU HG2 H 1 2.15 . . 2 . . . . . . . . 4431 1 1163 . 1 1 138 138 ASP N N 15 120.5 . . 1 . . . . . . . . 4431 1 1164 . 1 1 138 138 ASP H H 1 8.12 . . 1 . . . . . . . . 4431 1 1165 . 1 1 138 138 ASP HA H 1 4.47 . . 1 . . . . . . . . 4431 1 1166 . 1 1 138 138 ASP HB2 H 1 2.55 . . 2 . . . . . . . . 4431 1 1167 . 1 1 138 138 ASP HB3 H 1 2.45 . . 2 . . . . . . . . 4431 1 1168 . 1 1 139 139 TYR N N 15 120.5 . . 1 . . . . . . . . 4431 1 1169 . 1 1 139 139 TYR H H 1 7.91 . . 1 . . . . . . . . 4431 1 1170 . 1 1 139 139 TYR HA H 1 4.35 . . 1 . . . . . . . . 4431 1 1171 . 1 1 139 139 TYR CB C 13 31.3 . . 1 . . . . . . . . 4431 1 1172 . 1 1 139 139 TYR HB2 H 1 2.84 . . 2 . . . . . . . . 4431 1 1173 . 1 1 139 139 TYR HD1 H 1 6.95 . . 3 . . . . . . . . 4431 1 1174 . 1 1 140 140 HIS N N 15 121.4 . . 1 . . . . . . . . 4431 1 1175 . 1 1 140 140 HIS H H 1 7.91 . . 1 . . . . . . . . 4431 1 1176 . 1 1 140 140 HIS HA H 1 4.45 . . 1 . . . . . . . . 4431 1 1177 . 1 1 140 140 HIS HB2 H 1 3.10 . . 2 . . . . . . . . 4431 1 1178 . 1 1 140 140 HIS HB3 H 1 3.00 . . 2 . . . . . . . . 4431 1 1179 . 1 1 141 141 ALA N N 15 130.7 . . 1 . . . . . . . . 4431 1 1180 . 1 1 141 141 ALA H H 1 7.98 . . 1 . . . . . . . . 4431 1 1181 . 1 1 141 141 ALA CA C 13 45.8 . . 1 . . . . . . . . 4431 1 1182 . 1 1 141 141 ALA HA H 1 3.97 . . 1 . . . . . . . . 4431 1 1183 . 1 1 141 141 ALA CB C 13 12.3 . . 1 . . . . . . . . 4431 1 1184 . 1 1 141 141 ALA HB1 H 1 1.24 . . 1 . . . . . . . . 4431 1 1185 . 1 1 141 141 ALA HB2 H 1 1.24 . . 1 . . . . . . . . 4431 1 1186 . 1 1 141 141 ALA HB3 H 1 1.24 . . 1 . . . . . . . . 4431 1 stop_ save_