data_6717 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6717 _Entry.Title ; Solution NMR structure of the UPF0213 protein BH0048 from Bacillus halodurans. Northeast Structural Genomics target BhR2. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-06-30 _Entry.Accession_date 2005-07-21 _Entry.Last_release_date 2006-04-06 _Entry.Original_release_date 2006-04-06 _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 J. Aramini . M. . 6717 2 G. Swapna . V.T. . 6717 3 R. Xiao . . . 6717 4 L. Ma . . . 6717 5 R. Shastry . . . 6717 6 M. Ciano . . . 6717 7 T. Acton . B. . 6717 8 J. Liu . . . 6717 9 B. Rost . . . 6717 10 J. Cort . R. . 6717 11 M. Kennedy . A. . 6717 12 G. Montelione . T. . 6717 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6717 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 659 6717 '13C chemical shifts' 443 6717 '15N chemical shifts' 100 6717 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 . . 2006-04-06 2005-06-30 original author . 6717 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6717 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution NMR structure of the UPF0213 protein BH0048 from Bacillus halodurans. Northeast Structural Genomics target BhR2. ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J. Aramini . M. . 6717 1 2 G. Swapna . V.T. . 6717 1 3 R. Xiao . . . 6717 1 4 L. Ma . . . 6717 1 5 R. Shastry . . . 6717 1 6 M. Ciano . . . 6717 1 7 T. Acton . B. . 6717 1 8 J. Liu . . . 6717 1 9 B. Rost . . . 6717 1 10 J. Cort . R. . 6717 1 11 M. Kennedy . A. . 6717 1 12 G. Montelione . T. . 6717 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID BhR2 6717 1 'NMR structure' 6717 1 Autostructure 6717 1 'Northeast Structural Genomics Consortium' 6717 1 PSI 6717 1 'Protein Structure Initiative' 6717 1 NESG 6717 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_BhR2 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_BhR2 _Assembly.Entry_ID 6717 _Assembly.ID 1 _Assembly.Name 'Hypothetical UPF0213 protein BH0048' _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 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _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 6717 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 'Hypothetical UPF0213 protein BH0048' 1 $BhR2 . . . native . . . . . 6717 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Hypothetical UPF0213 protein BH0048' system 6717 1 BhR2 abbreviation 6717 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BhR2 _Entity.Sf_category entity _Entity.Sf_framecode BhR2 _Entity.Entry_ID 6717 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name BhR2 _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 ; MAGDPMNHYVYILECKDGSW YTGYTTDVDRRIKKHASGKG AKYTRGRGPFRLVATWAFPS KEEAMRWEYEVKHLSRRKKE QLVSLKGGPYENTTKLSTTL EHHHHHH ; _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 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 PDB 1ZG2 . "Solution Nmr Structure Of The Upf0213 Protein Bh0048 From Bacillus Halodurans. Northeast Structural Genomics Target Bhr2" . . . . . 100.00 107 100.00 100.00 7.39e-73 . . . . 6717 1 2 no DBJ BAB03767 . "BH0048 [Bacillus halodurans C-125]" . . . . . 87.85 94 100.00 100.00 4.80e-62 . . . . 6717 1 3 no REF NP_240914 . "hypothetical protein BH0048 [Bacillus halodurans C-125]" . . . . . 87.85 94 100.00 100.00 4.80e-62 . . . . 6717 1 4 no REF WP_010896232 . "hypothetical protein [Bacillus halodurans]" . . . . . 87.85 94 100.00 100.00 4.80e-62 . . . . 6717 1 5 no SP Q9KGL3 . "RecName: Full=UPF0213 protein BH0048 [Bacillus halodurans C-125]" . . . . . 87.85 94 100.00 100.00 4.80e-62 . . . . 6717 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID BhR2 common 6717 1 BhR2 abbreviation 6717 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 . 6717 1 2 . ALA . 6717 1 3 . GLY . 6717 1 4 . ASP . 6717 1 5 . PRO . 6717 1 6 . MET . 6717 1 7 . ASN . 6717 1 8 . HIS . 6717 1 9 . TYR . 6717 1 10 . VAL . 6717 1 11 . TYR . 6717 1 12 . ILE . 6717 1 13 . LEU . 6717 1 14 . GLU . 6717 1 15 . CYS . 6717 1 16 . LYS . 6717 1 17 . ASP . 6717 1 18 . GLY . 6717 1 19 . SER . 6717 1 20 . TRP . 6717 1 21 . TYR . 6717 1 22 . THR . 6717 1 23 . GLY . 6717 1 24 . TYR . 6717 1 25 . THR . 6717 1 26 . THR . 6717 1 27 . ASP . 6717 1 28 . VAL . 6717 1 29 . ASP . 6717 1 30 . ARG . 6717 1 31 . ARG . 6717 1 32 . ILE . 6717 1 33 . LYS . 6717 1 34 . LYS . 6717 1 35 . HIS . 6717 1 36 . ALA . 6717 1 37 . SER . 6717 1 38 . GLY . 6717 1 39 . LYS . 6717 1 40 . GLY . 6717 1 41 . ALA . 6717 1 42 . LYS . 6717 1 43 . TYR . 6717 1 44 . THR . 6717 1 45 . ARG . 6717 1 46 . GLY . 6717 1 47 . ARG . 6717 1 48 . GLY . 6717 1 49 . PRO . 6717 1 50 . PHE . 6717 1 51 . ARG . 6717 1 52 . LEU . 6717 1 53 . VAL . 6717 1 54 . ALA . 6717 1 55 . THR . 6717 1 56 . TRP . 6717 1 57 . ALA . 6717 1 58 . PHE . 6717 1 59 . PRO . 6717 1 60 . SER . 6717 1 61 . LYS . 6717 1 62 . GLU . 6717 1 63 . GLU . 6717 1 64 . ALA . 6717 1 65 . MET . 6717 1 66 . ARG . 6717 1 67 . TRP . 6717 1 68 . GLU . 6717 1 69 . TYR . 6717 1 70 . GLU . 6717 1 71 . VAL . 6717 1 72 . LYS . 6717 1 73 . HIS . 6717 1 74 . LEU . 6717 1 75 . SER . 6717 1 76 . ARG . 6717 1 77 . ARG . 6717 1 78 . LYS . 6717 1 79 . LYS . 6717 1 80 . GLU . 6717 1 81 . GLN . 6717 1 82 . LEU . 6717 1 83 . VAL . 6717 1 84 . SER . 6717 1 85 . LEU . 6717 1 86 . LYS . 6717 1 87 . GLY . 6717 1 88 . GLY . 6717 1 89 . PRO . 6717 1 90 . TYR . 6717 1 91 . GLU . 6717 1 92 . ASN . 6717 1 93 . THR . 6717 1 94 . THR . 6717 1 95 . LYS . 6717 1 96 . LEU . 6717 1 97 . SER . 6717 1 98 . THR . 6717 1 99 . THR . 6717 1 100 . LEU . 6717 1 101 . GLU . 6717 1 102 . HIS . 6717 1 103 . HIS . 6717 1 104 . HIS . 6717 1 105 . HIS . 6717 1 106 . HIS . 6717 1 107 . HIS . 6717 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 6717 1 . ALA 2 2 6717 1 . GLY 3 3 6717 1 . ASP 4 4 6717 1 . PRO 5 5 6717 1 . MET 6 6 6717 1 . ASN 7 7 6717 1 . HIS 8 8 6717 1 . TYR 9 9 6717 1 . VAL 10 10 6717 1 . TYR 11 11 6717 1 . ILE 12 12 6717 1 . LEU 13 13 6717 1 . GLU 14 14 6717 1 . CYS 15 15 6717 1 . LYS 16 16 6717 1 . ASP 17 17 6717 1 . GLY 18 18 6717 1 . SER 19 19 6717 1 . TRP 20 20 6717 1 . TYR 21 21 6717 1 . THR 22 22 6717 1 . GLY 23 23 6717 1 . TYR 24 24 6717 1 . THR 25 25 6717 1 . THR 26 26 6717 1 . ASP 27 27 6717 1 . VAL 28 28 6717 1 . ASP 29 29 6717 1 . ARG 30 30 6717 1 . ARG 31 31 6717 1 . ILE 32 32 6717 1 . LYS 33 33 6717 1 . LYS 34 34 6717 1 . HIS 35 35 6717 1 . ALA 36 36 6717 1 . SER 37 37 6717 1 . GLY 38 38 6717 1 . LYS 39 39 6717 1 . GLY 40 40 6717 1 . ALA 41 41 6717 1 . LYS 42 42 6717 1 . TYR 43 43 6717 1 . THR 44 44 6717 1 . ARG 45 45 6717 1 . GLY 46 46 6717 1 . ARG 47 47 6717 1 . GLY 48 48 6717 1 . PRO 49 49 6717 1 . PHE 50 50 6717 1 . ARG 51 51 6717 1 . LEU 52 52 6717 1 . VAL 53 53 6717 1 . ALA 54 54 6717 1 . THR 55 55 6717 1 . TRP 56 56 6717 1 . ALA 57 57 6717 1 . PHE 58 58 6717 1 . PRO 59 59 6717 1 . SER 60 60 6717 1 . LYS 61 61 6717 1 . GLU 62 62 6717 1 . GLU 63 63 6717 1 . ALA 64 64 6717 1 . MET 65 65 6717 1 . ARG 66 66 6717 1 . TRP 67 67 6717 1 . GLU 68 68 6717 1 . TYR 69 69 6717 1 . GLU 70 70 6717 1 . VAL 71 71 6717 1 . LYS 72 72 6717 1 . HIS 73 73 6717 1 . LEU 74 74 6717 1 . SER 75 75 6717 1 . ARG 76 76 6717 1 . ARG 77 77 6717 1 . LYS 78 78 6717 1 . LYS 79 79 6717 1 . GLU 80 80 6717 1 . GLN 81 81 6717 1 . LEU 82 82 6717 1 . VAL 83 83 6717 1 . SER 84 84 6717 1 . LEU 85 85 6717 1 . LYS 86 86 6717 1 . GLY 87 87 6717 1 . GLY 88 88 6717 1 . PRO 89 89 6717 1 . TYR 90 90 6717 1 . GLU 91 91 6717 1 . ASN 92 92 6717 1 . THR 93 93 6717 1 . THR 94 94 6717 1 . LYS 95 95 6717 1 . LEU 96 96 6717 1 . SER 97 97 6717 1 . THR 98 98 6717 1 . THR 99 99 6717 1 . LEU 100 100 6717 1 . GLU 101 101 6717 1 . HIS 102 102 6717 1 . HIS 103 103 6717 1 . HIS 104 104 6717 1 . HIS 105 105 6717 1 . HIS 106 106 6717 1 . HIS 107 107 6717 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 6717 _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 $BhR2 . 86665 . . 'Bacillus halodurans' 'Bacillus halodurans' . . Bacteria . Bacillus halodurans . . . . . . . . . . . . . . . . . . . . . 6717 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 6717 _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 $BhR2 . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli BL21-MGK . . . . . . . . . . . . . . . PET21 . . . 'plasmid: BhR2-21.' . . 6717 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6717 _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 BhR2 '[U-13C; U-15N]' . . 1 $BhR2 . . 0.67 . . mM . . . . 6717 1 2 MES . . . . . . . 20 . . mM . . . . 6717 1 3 NaCl . . . . . . . 100 . . mM . . . . 6717 1 4 CaCl2 . . . . . . . 5 . . mM . . . . 6717 1 5 DTT . . . . . . . 10 . . mM . . . . 6717 1 6 NaN3 . . . . . . . 0.02 . . % . . . . 6717 1 7 D2O . . . . . . . 5 . . % . . . . 6717 1 8 H2O . . . . . . . 95 . . % . . . . 6717 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6717 _Sample.ID 2 _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 BhR2 '[U-13C; U-15N]' . . 1 $BhR2 . . 0.67 . . mM . . . . 6717 2 2 MES . . . . . . . 20 . . mM . . . . 6717 2 3 NaCl . . . . . . . 100 . . mM . . . . 6717 2 4 CaCl2 . . . . . . . 5 . . mM . . . . 6717 2 5 DTT . . . . . . . 10 . . mM . . . . 6717 2 6 NaN3 . . . . . . . 0.02 . . % . . . . 6717 2 7 D2O . . . . . . . 100 . . % . . . . 6717 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6717 _Sample.ID 3 _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 BhR2 '[U-5% 13C; U-15N]' . . 1 $BhR2 . . 0.56 . . mM . . . . 6717 3 2 MES . . . . . . . 20 . . mM . . . . 6717 3 3 NaCl . . . . . . . 100 . . mM . . . . 6717 3 4 CaCl2 . . . . . . . 5 . . mM . . . . 6717 3 5 DTT . . . . . . . 10 . . mM . . . . 6717 3 6 NaN3 . . . . . . . 0.02 . . % . . . . 6717 3 7 D2O . . . . . . . 5 . . % . . . . 6717 3 8 H2O . . . . . . . 95 . . % . . . . 6717 3 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 6717 _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 . pH 6717 1 temperature 293 . K 6717 1 'ionic strength' 100 . mM 6717 1 pressure 1 . atm 6717 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6717 _Software.ID 1 _Software.Name XWINNMR _Software.Version 3.5pl6 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6717 1 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 6717 _Software.ID 2 _Software.Name VNMR _Software.Version 6.1C _Software.Details Varian loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6717 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6717 _Software.ID 3 _Software.Name NMRPipe _Software.Version 2.3 _Software.Details 'Delaglio et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6717 3 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 6717 _Software.ID 4 _Software.Name Sparky _Software.Version 3.91 _Software.Details 'Goddard & Kneller' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6717 4 stop_ save_ save_AUTOASSIGN _Software.Sf_category software _Software.Sf_framecode AUTOASSIGN _Software.Entry_ID 6717 _Software.ID 5 _Software.Name AUTOASSIGN _Software.Version 1.15 _Software.Details 'Zimmerman, Moseley, Montelione' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6717 5 stop_ save_ save_AUTOSTRUCTURE _Software.Sf_category software _Software.Sf_framecode AUTOSTRUCTURE _Software.Entry_ID 6717 _Software.ID 6 _Software.Name AUTOSTRUCTURE _Software.Version 2.1.0 _Software.Details 'Huang, Montelione' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6717 6 stop_ save_ save_XPLOR-NIH _Software.Sf_category software _Software.Sf_framecode XPLOR-NIH _Software.Entry_ID 6717 _Software.ID 7 _Software.Name XPLOR-NIH _Software.Version 2.0.6 _Software.Details 'Clore et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6717 7 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 6717 _Software.ID 8 _Software.Name CNS _Software.Version 1.1 _Software.Details 'Brunger et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6717 8 stop_ save_ save_PDBstat _Software.Sf_category software _Software.Sf_framecode PDBstat _Software.Entry_ID 6717 _Software.ID 9 _Software.Name PDBstat _Software.Version 3.25 _Software.Details 'Tejero & Montelione' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6717 9 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 6717 _Software.ID 10 _Software.Name PSVS _Software.Version 1.0 _Software.Details 'Bhattacharya & Montelione' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6717 10 stop_ save_ save_FindCore _Software.Sf_category software _Software.Sf_framecode FindCore _Software.Entry_ID 6717 _Software.ID 11 _Software.Name FindCore _Software.Version 1.0 _Software.Details 'Snyder & Montelione' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6717 11 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 6717 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6717 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 6717 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 6717 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6717 _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 . 750 . . . 6717 1 2 NMR_spectrometer_2 Bruker AVANCE . 500 . . . 6717 1 3 NMR_spectrometer_3 Varian INOVA . 500 . . . 6717 1 4 NMR_spectrometer_4 Varian INOVA . 600 . . . 6717 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 6717 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6717 1 2 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6717 1 3 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6717 1 4 'high resolution CH-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6717 1 5 'backbone TR expts' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6717 1 6 TOCSYs . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6717 1 7 'HCCH COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6717 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 6717 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 15N-separated 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_ 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 6717 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 13C-separated 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_ 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 6717 _NMR_spec_expt.ID 3 _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_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6717 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 'high resolution CH-HSQC' _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 6717 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 'backbone TR expts' _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 6717 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name TOCSYs _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 6717 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name 'HCCH COSY' _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 6717 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . . . . . . . 6717 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6717 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6717 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6717 _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 '3D 15N-separated NOESY' . . . 6717 1 2 '3D 13C-separated NOESY' . . . 6717 1 3 HNHA . . . 6717 1 4 'high resolution CH-HSQC' . . . 6717 1 5 'backbone TR expts' . . . 6717 1 6 TOCSYs . . . 6717 1 7 'HCCH COSY' . . . 6717 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 3 3 GLY HA2 H 1 4.03 0.02 . 1 . . . . . . . . 6717 1 2 . 1 1 3 3 GLY HA3 H 1 4.03 0.02 . 1 . . . . . . . . 6717 1 3 . 1 1 3 3 GLY CA C 13 44.95 0.1 . 1 . . . . . . . . 6717 1 4 . 1 1 4 4 ASP H H 1 8.409 0.02 . 1 . . . . . . . . 6717 1 5 . 1 1 4 4 ASP HA H 1 4.901 0.02 . 1 . . . . . . . . 6717 1 6 . 1 1 4 4 ASP HB2 H 1 2.789 0.02 . 2 . . . . . . . . 6717 1 7 . 1 1 4 4 ASP HB3 H 1 2.520 0.02 . 2 . . . . . . . . 6717 1 8 . 1 1 4 4 ASP C C 13 174.38 0.1 . 1 . . . . . . . . 6717 1 9 . 1 1 4 4 ASP CA C 13 53.398 0.1 . 1 . . . . . . . . 6717 1 10 . 1 1 4 4 ASP CB C 13 40.725 0.1 . 1 . . . . . . . . 6717 1 11 . 1 1 4 4 ASP N N 15 122.202 0.1 . 1 . . . . . . . . 6717 1 12 . 1 1 5 5 PRO HA H 1 4.475 0.02 . 1 . . . . . . . . 6717 1 13 . 1 1 5 5 PRO HB2 H 1 1.956 0.02 . 2 . . . . . . . . 6717 1 14 . 1 1 5 5 PRO HB3 H 1 2.323 0.02 . 2 . . . . . . . . 6717 1 15 . 1 1 5 5 PRO HG2 H 1 2.090 0.02 . 1 . . . . . . . . 6717 1 16 . 1 1 5 5 PRO HG3 H 1 2.090 0.02 . 1 . . . . . . . . 6717 1 17 . 1 1 5 5 PRO HD2 H 1 3.782 0.02 . 2 . . . . . . . . 6717 1 18 . 1 1 5 5 PRO HD3 H 1 3.924 0.02 . 2 . . . . . . . . 6717 1 19 . 1 1 5 5 PRO C C 13 176.662 0.1 . 1 . . . . . . . . 6717 1 20 . 1 1 5 5 PRO CA C 13 63.263 0.1 . 1 . . . . . . . . 6717 1 21 . 1 1 5 5 PRO CB C 13 32.232 0.1 . 1 . . . . . . . . 6717 1 22 . 1 1 5 5 PRO CG C 13 27.575 0.1 . 1 . . . . . . . . 6717 1 23 . 1 1 5 5 PRO CD C 13 50.794 0.1 . 1 . . . . . . . . 6717 1 24 . 1 1 6 6 MET HB2 H 1 2.005 0.02 . 2 . . . . . . . . 6717 1 25 . 1 1 6 6 MET HB3 H 1 1.886 0.02 . 2 . . . . . . . . 6717 1 26 . 1 1 6 6 MET H H 1 8.491 0.02 . 1 . . . . . . . . 6717 1 27 . 1 1 6 6 MET HA H 1 4.482 0.02 . 1 . . . . . . . . 6717 1 28 . 1 1 6 6 MET HG2 H 1 2.550 0.02 . 2 . . . . . . . . 6717 1 29 . 1 1 6 6 MET HG3 H 1 2.412 0.02 . 2 . . . . . . . . 6717 1 30 . 1 1 6 6 MET C C 13 175.097 0.1 . 1 . . . . . . . . 6717 1 31 . 1 1 6 6 MET CA C 13 55.174 0.1 . 1 . . . . . . . . 6717 1 32 . 1 1 6 6 MET CB C 13 33.105 0.1 . 1 . . . . . . . . 6717 1 33 . 1 1 6 6 MET CG C 13 32.162 0.1 . 1 . . . . . . . . 6717 1 34 . 1 1 6 6 MET N N 15 121.236 0.1 . 1 . . . . . . . . 6717 1 35 . 1 1 6 6 MET CE C 13 17.37 0.1 . 1 . . . . . . . . 6717 1 36 . 1 1 6 6 MET HE1 H 1 2.075 0.02 . 1 . . . . . . . . 6717 1 37 . 1 1 6 6 MET HE2 H 1 2.075 0.02 . 1 . . . . . . . . 6717 1 38 . 1 1 6 6 MET HE3 H 1 2.075 0.02 . 1 . . . . . . . . 6717 1 39 . 1 1 7 7 ASN H H 1 8.125 0.02 . 1 . . . . . . . . 6717 1 40 . 1 1 7 7 ASN HA H 1 4.831 0.02 . 1 . . . . . . . . 6717 1 41 . 1 1 7 7 ASN HB2 H 1 2.567 0.02 . 2 . . . . . . . . 6717 1 42 . 1 1 7 7 ASN HB3 H 1 2.308 0.02 . 2 . . . . . . . . 6717 1 43 . 1 1 7 7 ASN HD21 H 1 7.356 0.02 . 1 . . . . . . . . 6717 1 44 . 1 1 7 7 ASN HD22 H 1 6.850 0.02 . 1 . . . . . . . . 6717 1 45 . 1 1 7 7 ASN C C 13 172.406 0.1 . 1 . . . . . . . . 6717 1 46 . 1 1 7 7 ASN CA C 13 52.528 0.1 . 1 . . . . . . . . 6717 1 47 . 1 1 7 7 ASN CB C 13 40.573 0.1 . 1 . . . . . . . . 6717 1 48 . 1 1 7 7 ASN N N 15 119.000 0.1 . 1 . . . . . . . . 6717 1 49 . 1 1 7 7 ASN ND2 N 15 112.06 0.1 . 1 . . . . . . . . 6717 1 50 . 1 1 8 8 HIS H H 1 7.811 0.02 . 1 . . . . . . . . 6717 1 51 . 1 1 8 8 HIS HA H 1 4.448 0.02 . 1 . . . . . . . . 6717 1 52 . 1 1 8 8 HIS HB2 H 1 2.963 0.02 . 1 . . . . . . . . 6717 1 53 . 1 1 8 8 HIS HB3 H 1 2.963 0.02 . 1 . . . . . . . . 6717 1 54 . 1 1 8 8 HIS C C 13 174.353 0.1 . 1 . . . . . . . . 6717 1 55 . 1 1 8 8 HIS CA C 13 56.305 0.1 . 1 . . . . . . . . 6717 1 56 . 1 1 8 8 HIS CB C 13 33.911 0.1 . 1 . . . . . . . . 6717 1 57 . 1 1 8 8 HIS N N 15 117.439 0.1 . 1 . . . . . . . . 6717 1 58 . 1 1 8 8 HIS CE1 C 13 138.6 0.1 . 1 . . . . . . . . 6717 1 59 . 1 1 8 8 HIS HE1 H 1 7.32 0.02 . 1 . . . . . . . . 6717 1 60 . 1 1 9 9 TYR H H 1 8.948 0.02 . 1 . . . . . . . . 6717 1 61 . 1 1 9 9 TYR HA H 1 6.150 0.02 . 1 . . . . . . . . 6717 1 62 . 1 1 9 9 TYR HB2 H 1 2.839 0.02 . 2 . . . . . . . . 6717 1 63 . 1 1 9 9 TYR HB3 H 1 2.897 0.02 . 2 . . . . . . . . 6717 1 64 . 1 1 9 9 TYR CA C 13 57.299 0.1 . 1 . . . . . . . . 6717 1 65 . 1 1 9 9 TYR CB C 13 41.419 0.1 . 1 . . . . . . . . 6717 1 66 . 1 1 9 9 TYR N N 15 120.301 0.1 . 1 . . . . . . . . 6717 1 67 . 1 1 9 9 TYR CD1 C 13 133.2 0.1 . 1 . . . . . . . . 6717 1 68 . 1 1 9 9 TYR HD1 H 1 6.94 0.02 . 1 . . . . . . . . 6717 1 69 . 1 1 9 9 TYR CD2 C 13 133.2 0.1 . 1 . . . . . . . . 6717 1 70 . 1 1 9 9 TYR HD2 H 1 6.94 0.02 . 1 . . . . . . . . 6717 1 71 . 1 1 9 9 TYR CE1 C 13 118.2 0.1 . 1 . . . . . . . . 6717 1 72 . 1 1 9 9 TYR HE1 H 1 6.76 0.02 . 1 . . . . . . . . 6717 1 73 . 1 1 9 9 TYR CE2 C 13 118.2 0.1 . 1 . . . . . . . . 6717 1 74 . 1 1 9 9 TYR HE2 H 1 6.76 0.02 . 1 . . . . . . . . 6717 1 75 . 1 1 9 9 TYR C C 13 176.253 0.1 . 1 . . . . . . . . 6717 1 76 . 1 1 10 10 VAL H H 1 9.434 0.02 . 1 . . . . . . . . 6717 1 77 . 1 1 10 10 VAL HA H 1 5.549 0.02 . 1 . . . . . . . . 6717 1 78 . 1 1 10 10 VAL HB H 1 2.519 0.02 . 1 . . . . . . . . 6717 1 79 . 1 1 10 10 VAL HG21 H 1 1.491 0.02 . 1 . . . . . . . . 6717 1 80 . 1 1 10 10 VAL HG22 H 1 1.491 0.02 . 1 . . . . . . . . 6717 1 81 . 1 1 10 10 VAL HG23 H 1 1.491 0.02 . 1 . . . . . . . . 6717 1 82 . 1 1 10 10 VAL HG11 H 1 1.106 0.02 . 1 . . . . . . . . 6717 1 83 . 1 1 10 10 VAL HG12 H 1 1.106 0.02 . 1 . . . . . . . . 6717 1 84 . 1 1 10 10 VAL HG13 H 1 1.106 0.02 . 1 . . . . . . . . 6717 1 85 . 1 1 10 10 VAL C C 13 174.738 0.1 . 1 . . . . . . . . 6717 1 86 . 1 1 10 10 VAL CA C 13 61.083 0.1 . 1 . . . . . . . . 6717 1 87 . 1 1 10 10 VAL CB C 13 34.972 0.1 . 1 . . . . . . . . 6717 1 88 . 1 1 10 10 VAL CG2 C 13 25.205 0.1 . 1 . . . . . . . . 6717 1 89 . 1 1 10 10 VAL CG1 C 13 20.882 0.1 . 1 . . . . . . . . 6717 1 90 . 1 1 10 10 VAL N N 15 120.865 0.1 . 1 . . . . . . . . 6717 1 91 . 1 1 11 11 TYR H H 1 8.875 0.02 . 1 . . . . . . . . 6717 1 92 . 1 1 11 11 TYR HA H 1 6.006 0.02 . 1 . . . . . . . . 6717 1 93 . 1 1 11 11 TYR HB2 H 1 2.956 0.02 . 2 . . . . . . . . 6717 1 94 . 1 1 11 11 TYR HB3 H 1 2.722 0.02 . 2 . . . . . . . . 6717 1 95 . 1 1 11 11 TYR C C 13 172.610 0.1 . 1 . . . . . . . . 6717 1 96 . 1 1 11 11 TYR CA C 13 54.560 0.1 . 1 . . . . . . . . 6717 1 97 . 1 1 11 11 TYR CB C 13 42.798 0.1 . 1 . . . . . . . . 6717 1 98 . 1 1 11 11 TYR N N 15 123.489 0.1 . 1 . . . . . . . . 6717 1 99 . 1 1 11 11 TYR CD1 C 13 133.5 0.1 . 1 . . . . . . . . 6717 1 100 . 1 1 11 11 TYR HD1 H 1 6.68 0.02 . 1 . . . . . . . . 6717 1 101 . 1 1 11 11 TYR CD2 C 13 133.5 0.1 . 1 . . . . . . . . 6717 1 102 . 1 1 11 11 TYR HD2 H 1 6.68 0.02 . 1 . . . . . . . . 6717 1 103 . 1 1 11 11 TYR CE1 C 13 117.3 0.1 . 1 . . . . . . . . 6717 1 104 . 1 1 11 11 TYR HE1 H 1 6.43 0.02 . 1 . . . . . . . . 6717 1 105 . 1 1 11 11 TYR CE2 C 13 117.3 0.1 . 1 . . . . . . . . 6717 1 106 . 1 1 11 11 TYR HE2 H 1 6.43 0.02 . 1 . . . . . . . . 6717 1 107 . 1 1 12 12 ILE H H 1 8.211 0.02 . 1 . . . . . . . . 6717 1 108 . 1 1 12 12 ILE HA H 1 5.076 0.02 . 1 . . . . . . . . 6717 1 109 . 1 1 12 12 ILE HB H 1 1.114 0.02 . 1 . . . . . . . . 6717 1 110 . 1 1 12 12 ILE HG12 H 1 1.233 0.02 . 2 . . . . . . . . 6717 1 111 . 1 1 12 12 ILE HG13 H 1 1.714 0.02 . 2 . . . . . . . . 6717 1 112 . 1 1 12 12 ILE HG21 H 1 0.301 0.02 . 1 . . . . . . . . 6717 1 113 . 1 1 12 12 ILE HG22 H 1 0.301 0.02 . 1 . . . . . . . . 6717 1 114 . 1 1 12 12 ILE HG23 H 1 0.301 0.02 . 1 . . . . . . . . 6717 1 115 . 1 1 12 12 ILE HD11 H 1 0.867 0.02 . 1 . . . . . . . . 6717 1 116 . 1 1 12 12 ILE HD12 H 1 0.867 0.02 . 1 . . . . . . . . 6717 1 117 . 1 1 12 12 ILE HD13 H 1 0.867 0.02 . 1 . . . . . . . . 6717 1 118 . 1 1 12 12 ILE C C 13 174.847 0.1 . 1 . . . . . . . . 6717 1 119 . 1 1 12 12 ILE CA C 13 59.860 0.1 . 1 . . . . . . . . 6717 1 120 . 1 1 12 12 ILE CB C 13 41.449 0.1 . 1 . . . . . . . . 6717 1 121 . 1 1 12 12 ILE CG1 C 13 27.309 0.1 . 1 . . . . . . . . 6717 1 122 . 1 1 12 12 ILE CG2 C 13 17.439 0.1 . 1 . . . . . . . . 6717 1 123 . 1 1 12 12 ILE CD1 C 13 14.306 0.1 . 1 . . . . . . . . 6717 1 124 . 1 1 12 12 ILE N N 15 116.799 0.1 . 1 . . . . . . . . 6717 1 125 . 1 1 13 13 LEU H H 1 9.673 0.02 . 1 . . . . . . . . 6717 1 126 . 1 1 13 13 LEU HA H 1 5.082 0.02 . 1 . . . . . . . . 6717 1 127 . 1 1 13 13 LEU HB2 H 1 1.491 0.02 . 2 . . . . . . . . 6717 1 128 . 1 1 13 13 LEU HB3 H 1 1.726 0.02 . 2 . . . . . . . . 6717 1 129 . 1 1 13 13 LEU HG H 1 1.651 0.02 . 1 . . . . . . . . 6717 1 130 . 1 1 13 13 LEU HD11 H 1 0.405 0.02 . 1 . . . . . . . . 6717 1 131 . 1 1 13 13 LEU HD12 H 1 0.405 0.02 . 1 . . . . . . . . 6717 1 132 . 1 1 13 13 LEU HD13 H 1 0.405 0.02 . 1 . . . . . . . . 6717 1 133 . 1 1 13 13 LEU HD21 H 1 0.278 0.02 . 1 . . . . . . . . 6717 1 134 . 1 1 13 13 LEU HD22 H 1 0.278 0.02 . 1 . . . . . . . . 6717 1 135 . 1 1 13 13 LEU HD23 H 1 0.278 0.02 . 1 . . . . . . . . 6717 1 136 . 1 1 13 13 LEU C C 13 174.254 0.1 . 1 . . . . . . . . 6717 1 137 . 1 1 13 13 LEU CA C 13 52.486 0.1 . 1 . . . . . . . . 6717 1 138 . 1 1 13 13 LEU CB C 13 46.988 0.1 . 1 . . . . . . . . 6717 1 139 . 1 1 13 13 LEU CG C 13 26.496 0.1 . 1 . . . . . . . . 6717 1 140 . 1 1 13 13 LEU CD1 C 13 24.641 0.1 . 1 . . . . . . . . 6717 1 141 . 1 1 13 13 LEU CD2 C 13 24.778 0.1 . 1 . . . . . . . . 6717 1 142 . 1 1 13 13 LEU N N 15 128.373 0.1 . 1 . . . . . . . . 6717 1 143 . 1 1 14 14 GLU H H 1 9.660 0.02 . 1 . . . . . . . . 6717 1 144 . 1 1 14 14 GLU HA H 1 5.466 0.02 . 1 . . . . . . . . 6717 1 145 . 1 1 14 14 GLU HB2 H 1 2.231 0.02 . 2 . . . . . . . . 6717 1 146 . 1 1 14 14 GLU HB3 H 1 1.978 0.02 . 2 . . . . . . . . 6717 1 147 . 1 1 14 14 GLU HG2 H 1 2.411 0.02 . 2 . . . . . . . . 6717 1 148 . 1 1 14 14 GLU HG3 H 1 2.714 0.02 . 2 . . . . . . . . 6717 1 149 . 1 1 14 14 GLU C C 13 176.599 0.1 . 1 . . . . . . . . 6717 1 150 . 1 1 14 14 GLU CA C 13 55.359 0.1 . 1 . . . . . . . . 6717 1 151 . 1 1 14 14 GLU CB C 13 32.635 0.1 . 1 . . . . . . . . 6717 1 152 . 1 1 14 14 GLU CG C 13 38.264 0.1 . 1 . . . . . . . . 6717 1 153 . 1 1 14 14 GLU N N 15 125.575 0.1 . 1 . . . . . . . . 6717 1 154 . 1 1 15 15 CYS H H 1 9.086 0.02 . 1 . . . . . . . . 6717 1 155 . 1 1 15 15 CYS HA H 1 4.855 0.02 . 1 . . . . . . . . 6717 1 156 . 1 1 15 15 CYS HB2 H 1 3.421 0.02 . 1 . . . . . . . . 6717 1 157 . 1 1 15 15 CYS HB3 H 1 3.421 0.02 . 1 . . . . . . . . 6717 1 158 . 1 1 15 15 CYS C C 13 176.005 0.1 . 1 . . . . . . . . 6717 1 159 . 1 1 15 15 CYS CA C 13 58.442 0.1 . 1 . . . . . . . . 6717 1 160 . 1 1 15 15 CYS CB C 13 28.901 0.1 . 1 . . . . . . . . 6717 1 161 . 1 1 15 15 CYS N N 15 125.445 0.1 . 1 . . . . . . . . 6717 1 162 . 1 1 16 16 LYS H H 1 8.526 0.02 . 1 . . . . . . . . 6717 1 163 . 1 1 16 16 LYS HA H 1 4.071 0.02 . 1 . . . . . . . . 6717 1 164 . 1 1 16 16 LYS HB2 H 1 1.589 0.02 . 2 . . . . . . . . 6717 1 165 . 1 1 16 16 LYS HB3 H 1 1.756 0.02 . 2 . . . . . . . . 6717 1 166 . 1 1 16 16 LYS HG2 H 1 1.365 0.02 . 1 . . . . . . . . 6717 1 167 . 1 1 16 16 LYS HG3 H 1 1.365 0.02 . 1 . . . . . . . . 6717 1 168 . 1 1 16 16 LYS HD2 H 1 1.614 0.02 . 2 . . . . . . . . 6717 1 169 . 1 1 16 16 LYS HD3 H 1 1.771 0.02 . 2 . . . . . . . . 6717 1 170 . 1 1 16 16 LYS HE2 H 1 2.989 0.02 . 1 . . . . . . . . 6717 1 171 . 1 1 16 16 LYS HE3 H 1 2.989 0.02 . 1 . . . . . . . . 6717 1 172 . 1 1 16 16 LYS C C 13 176.785 0.1 . 1 . . . . . . . . 6717 1 173 . 1 1 16 16 LYS CA C 13 59.514 0.1 . 1 . . . . . . . . 6717 1 174 . 1 1 16 16 LYS CB C 13 31.514 0.1 . 1 . . . . . . . . 6717 1 175 . 1 1 16 16 LYS CG C 13 24.417 0.1 . 1 . . . . . . . . 6717 1 176 . 1 1 16 16 LYS CD C 13 29.167 0.1 . 1 . . . . . . . . 6717 1 177 . 1 1 16 16 LYS CE C 13 42.442 0.1 . 1 . . . . . . . . 6717 1 178 . 1 1 16 16 LYS N N 15 123.993 0.1 . 1 . . . . . . . . 6717 1 179 . 1 1 17 17 ASP H H 1 7.871 0.02 . 1 . . . . . . . . 6717 1 180 . 1 1 17 17 ASP HA H 1 4.511 0.02 . 1 . . . . . . . . 6717 1 181 . 1 1 17 17 ASP HB2 H 1 3.184 0.02 . 2 . . . . . . . . 6717 1 182 . 1 1 17 17 ASP HB3 H 1 2.674 0.02 . 2 . . . . . . . . 6717 1 183 . 1 1 17 17 ASP C C 13 176.837 0.1 . 1 . . . . . . . . 6717 1 184 . 1 1 17 17 ASP CA C 13 53.398 0.1 . 1 . . . . . . . . 6717 1 185 . 1 1 17 17 ASP CB C 13 39.989 0.1 . 1 . . . . . . . . 6717 1 186 . 1 1 17 17 ASP N N 15 114.910 0.1 . 1 . . . . . . . . 6717 1 187 . 1 1 18 18 GLY H H 1 8.355 0.02 . 1 . . . . . . . . 6717 1 188 . 1 1 18 18 GLY HA2 H 1 3.742 0.02 . 2 . . . . . . . . 6717 1 189 . 1 1 18 18 GLY HA3 H 1 4.471 0.02 . 2 . . . . . . . . 6717 1 190 . 1 1 18 18 GLY C C 13 174.330 0.1 . 1 . . . . . . . . 6717 1 191 . 1 1 18 18 GLY CA C 13 45.178 0.1 . 1 . . . . . . . . 6717 1 192 . 1 1 18 18 GLY N N 15 109.525 0.1 . 1 . . . . . . . . 6717 1 193 . 1 1 19 19 SER H H 1 8.489 0.02 . 1 . . . . . . . . 6717 1 194 . 1 1 19 19 SER HA H 1 4.338 0.02 . 1 . . . . . . . . 6717 1 195 . 1 1 19 19 SER HB2 H 1 4.062 0.02 . 1 . . . . . . . . 6717 1 196 . 1 1 19 19 SER HB3 H 1 4.062 0.02 . 1 . . . . . . . . 6717 1 197 . 1 1 19 19 SER C C 13 173.556 0.1 . 1 . . . . . . . . 6717 1 198 . 1 1 19 19 SER CA C 13 59.330 0.1 . 1 . . . . . . . . 6717 1 199 . 1 1 19 19 SER CB C 13 64.148 0.1 . 1 . . . . . . . . 6717 1 200 . 1 1 19 19 SER N N 15 117.782 0.1 . 1 . . . . . . . . 6717 1 201 . 1 1 20 20 TRP H H 1 8.919 0.02 . 1 . . . . . . . . 6717 1 202 . 1 1 20 20 TRP HA H 1 6.068 0.02 . 1 . . . . . . . . 6717 1 203 . 1 1 20 20 TRP HB2 H 1 3.257 0.02 . 2 . . . . . . . . 6717 1 204 . 1 1 20 20 TRP HB3 H 1 2.854 0.02 . 2 . . . . . . . . 6717 1 205 . 1 1 20 20 TRP C C 13 175.935 0.1 . 1 . . . . . . . . 6717 1 206 . 1 1 20 20 TRP CA C 13 54.975 0.1 . 1 . . . . . . . . 6717 1 207 . 1 1 20 20 TRP CB C 13 31.119 0.1 . 1 . . . . . . . . 6717 1 208 . 1 1 20 20 TRP N N 15 123.048 0.1 . 1 . . . . . . . . 6717 1 209 . 1 1 20 20 TRP NE1 N 15 130.2 0.1 . 1 . . . . . . . . 6717 1 210 . 1 1 20 20 TRP CD1 C 13 123.8 0.1 . 1 . . . . . . . . 6717 1 211 . 1 1 20 20 TRP HD1 H 1 7.14 0.02 . 1 . . . . . . . . 6717 1 212 . 1 1 20 20 TRP CZ2 C 13 115.2 0.1 . 1 . . . . . . . . 6717 1 213 . 1 1 20 20 TRP HZ2 H 1 7.45 0.02 . 1 . . . . . . . . 6717 1 214 . 1 1 20 20 TRP CH2 C 13 124.8 0.1 . 1 . . . . . . . . 6717 1 215 . 1 1 20 20 TRP HH2 H 1 7.15 0.02 . 1 . . . . . . . . 6717 1 216 . 1 1 20 20 TRP CZ3 C 13 120.5 0.1 . 2 . . . . . . . . 6717 1 217 . 1 1 20 20 TRP HZ3 H 1 6.63 0.02 . 2 . . . . . . . . 6717 1 218 . 1 1 20 20 TRP CE3 C 13 119.4 0.1 . 2 . . . . . . . . 6717 1 219 . 1 1 20 20 TRP HE3 H 1 7.21 0.02 . 2 . . . . . . . . 6717 1 220 . 1 1 20 20 TRP HE1 H 1 11.16 0.02 . 1 . . . . . . . . 6717 1 221 . 1 1 21 21 TYR H H 1 9.617 0.02 . 1 . . . . . . . . 6717 1 222 . 1 1 21 21 TYR HA H 1 4.619 0.02 . 1 . . . . . . . . 6717 1 223 . 1 1 21 21 TYR HB2 H 1 2.763 0.02 . 1 . . . . . . . . 6717 1 224 . 1 1 21 21 TYR HB3 H 1 2.763 0.02 . 1 . . . . . . . . 6717 1 225 . 1 1 21 21 TYR C C 13 173.200 0.1 . 1 . . . . . . . . 6717 1 226 . 1 1 21 21 TYR CA C 13 57.299 0.1 . 1 . . . . . . . . 6717 1 227 . 1 1 21 21 TYR CB C 13 41.448 0.1 . 1 . . . . . . . . 6717 1 228 . 1 1 21 21 TYR N N 15 126.705 0.1 . 1 . . . . . . . . 6717 1 229 . 1 1 21 21 TYR CD1 C 13 132.9 0.1 . 1 . . . . . . . . 6717 1 230 . 1 1 21 21 TYR HD1 H 1 6.80 0.02 . 1 . . . . . . . . 6717 1 231 . 1 1 21 21 TYR CD2 C 13 132.9 0.1 . 1 . . . . . . . . 6717 1 232 . 1 1 21 21 TYR HD2 H 1 6.80 0.02 . 1 . . . . . . . . 6717 1 233 . 1 1 21 21 TYR CE1 C 13 118.3 0.1 . 1 . . . . . . . . 6717 1 234 . 1 1 21 21 TYR HE1 H 1 6.87 0.02 . 1 . . . . . . . . 6717 1 235 . 1 1 21 21 TYR CE2 C 13 118.3 0.1 . 1 . . . . . . . . 6717 1 236 . 1 1 21 21 TYR HE2 H 1 6.87 0.02 . 1 . . . . . . . . 6717 1 237 . 1 1 22 22 THR HA H 1 5.009 0.02 . 1 . . . . . . . . 6717 1 238 . 1 1 22 22 THR HB H 1 3.449 0.02 . 1 . . . . . . . . 6717 1 239 . 1 1 22 22 THR HG21 H 1 0.922 0.02 . 1 . . . . . . . . 6717 1 240 . 1 1 22 22 THR HG22 H 1 0.922 0.02 . 1 . . . . . . . . 6717 1 241 . 1 1 22 22 THR HG23 H 1 0.922 0.02 . 1 . . . . . . . . 6717 1 242 . 1 1 22 22 THR C C 13 172.995 0.1 . 1 . . . . . . . . 6717 1 243 . 1 1 22 22 THR CA C 13 61.342 0.1 . 1 . . . . . . . . 6717 1 244 . 1 1 22 22 THR CB C 13 69.840 0.1 . 1 . . . . . . . . 6717 1 245 . 1 1 22 22 THR CG2 C 13 21.168 0.1 . 1 . . . . . . . . 6717 1 246 . 1 1 22 22 THR H H 1 7.33 0.02 . 1 . . . . . . . . 6717 1 247 . 1 1 22 22 THR N N 15 123.78 0.1 . 1 . . . . . . . . 6717 1 248 . 1 1 23 23 GLY H H 1 7.745 0.02 . 1 . . . . . . . . 6717 1 249 . 1 1 23 23 GLY HA2 H 1 4.501 0.02 . 2 . . . . . . . . 6717 1 250 . 1 1 23 23 GLY HA3 H 1 3.329 0.02 . 2 . . . . . . . . 6717 1 251 . 1 1 23 23 GLY C C 13 170.140 0.1 . 1 . . . . . . . . 6717 1 252 . 1 1 23 23 GLY CA C 13 44.833 0.1 . 1 . . . . . . . . 6717 1 253 . 1 1 23 23 GLY N N 15 109.999 0.1 . 1 . . . . . . . . 6717 1 254 . 1 1 24 24 TYR H H 1 8.118 0.02 . 1 . . . . . . . . 6717 1 255 . 1 1 24 24 TYR HA H 1 6.132 0.02 . 1 . . . . . . . . 6717 1 256 . 1 1 24 24 TYR HB2 H 1 3.080 0.02 . 2 . . . . . . . . 6717 1 257 . 1 1 24 24 TYR HB3 H 1 2.755 0.02 . 2 . . . . . . . . 6717 1 258 . 1 1 24 24 TYR C C 13 175.628 0.1 . 1 . . . . . . . . 6717 1 259 . 1 1 24 24 TYR CA C 13 55.170 0.1 . 1 . . . . . . . . 6717 1 260 . 1 1 24 24 TYR CB C 13 42.358 0.1 . 1 . . . . . . . . 6717 1 261 . 1 1 24 24 TYR N N 15 118.855 0.1 . 1 . . . . . . . . 6717 1 262 . 1 1 24 24 TYR CD1 C 13 133.9 0.1 . 1 . . . . . . . . 6717 1 263 . 1 1 24 24 TYR HD1 H 1 7.13 0.02 . 1 . . . . . . . . 6717 1 264 . 1 1 24 24 TYR CD2 C 13 133.9 0.1 . 1 . . . . . . . . 6717 1 265 . 1 1 24 24 TYR HD2 H 1 7.13 0.02 . 1 . . . . . . . . 6717 1 266 . 1 1 24 24 TYR CE1 C 13 116.9 0.1 . 1 . . . . . . . . 6717 1 267 . 1 1 24 24 TYR HE1 H 1 6.87 0.02 . 1 . . . . . . . . 6717 1 268 . 1 1 24 24 TYR CE2 C 13 116.9 0.1 . 1 . . . . . . . . 6717 1 269 . 1 1 24 24 TYR HE2 H 1 6.87 0.02 . 1 . . . . . . . . 6717 1 270 . 1 1 25 25 THR H H 1 8.903 0.02 . 1 . . . . . . . . 6717 1 271 . 1 1 25 25 THR HA H 1 4.403 0.02 . 1 . . . . . . . . 6717 1 272 . 1 1 25 25 THR HB H 1 4.309 0.02 . 1 . . . . . . . . 6717 1 273 . 1 1 25 25 THR HG21 H 1 0.883 0.02 . 1 . . . . . . . . 6717 1 274 . 1 1 25 25 THR HG22 H 1 0.883 0.02 . 1 . . . . . . . . 6717 1 275 . 1 1 25 25 THR HG23 H 1 0.883 0.02 . 1 . . . . . . . . 6717 1 276 . 1 1 25 25 THR C C 13 170.710 0.1 . 1 . . . . . . . . 6717 1 277 . 1 1 25 25 THR CA C 13 60.060 0.1 . 1 . . . . . . . . 6717 1 278 . 1 1 25 25 THR CB C 13 68.751 0.1 . 1 . . . . . . . . 6717 1 279 . 1 1 25 25 THR CG2 C 13 19.308 0.1 . 1 . . . . . . . . 6717 1 280 . 1 1 25 25 THR N N 15 122.404 0.1 . 1 . . . . . . . . 6717 1 281 . 1 1 26 26 THR H H 1 7.873 0.02 . 1 . . . . . . . . 6717 1 282 . 1 1 26 26 THR HA H 1 4.999 0.02 . 1 . . . . . . . . 6717 1 283 . 1 1 26 26 THR HB H 1 4.565 0.02 . 1 . . . . . . . . 6717 1 284 . 1 1 26 26 THR HG21 H 1 1.218 0.02 . 1 . . . . . . . . 6717 1 285 . 1 1 26 26 THR HG22 H 1 1.218 0.02 . 1 . . . . . . . . 6717 1 286 . 1 1 26 26 THR HG23 H 1 1.218 0.02 . 1 . . . . . . . . 6717 1 287 . 1 1 26 26 THR C C 13 174.885 0.1 . 1 . . . . . . . . 6717 1 288 . 1 1 26 26 THR CA C 13 61.702 0.1 . 1 . . . . . . . . 6717 1 289 . 1 1 26 26 THR CB C 13 69.945 0.1 . 1 . . . . . . . . 6717 1 290 . 1 1 26 26 THR CG2 C 13 22.279 0.1 . 1 . . . . . . . . 6717 1 291 . 1 1 26 26 THR N N 15 113.378 0.1 . 1 . . . . . . . . 6717 1 292 . 1 1 27 27 ASP H H 1 8.076 0.02 . 1 . . . . . . . . 6717 1 293 . 1 1 27 27 ASP HA H 1 4.612 0.02 . 1 . . . . . . . . 6717 1 294 . 1 1 27 27 ASP HB2 H 1 2.715 0.02 . 2 . . . . . . . . 6717 1 295 . 1 1 27 27 ASP HB3 H 1 2.549 0.02 . 2 . . . . . . . . 6717 1 296 . 1 1 27 27 ASP C C 13 175.161 0.1 . 1 . . . . . . . . 6717 1 297 . 1 1 27 27 ASP CA C 13 54.626 0.1 . 1 . . . . . . . . 6717 1 298 . 1 1 27 27 ASP CB C 13 41.957 0.1 . 1 . . . . . . . . 6717 1 299 . 1 1 27 27 ASP N N 15 122.793 0.1 . 1 . . . . . . . . 6717 1 300 . 1 1 28 28 VAL H H 1 8.274 0.02 . 1 . . . . . . . . 6717 1 301 . 1 1 28 28 VAL HA H 1 3.155 0.02 . 1 . . . . . . . . 6717 1 302 . 1 1 28 28 VAL HB H 1 1.557 0.02 . 1 . . . . . . . . 6717 1 303 . 1 1 28 28 VAL HG21 H 1 0.384 0.02 . 1 . . . . . . . . 6717 1 304 . 1 1 28 28 VAL HG22 H 1 0.384 0.02 . 1 . . . . . . . . 6717 1 305 . 1 1 28 28 VAL HG23 H 1 0.384 0.02 . 1 . . . . . . . . 6717 1 306 . 1 1 28 28 VAL HG11 H 1 0.515 0.02 . 1 . . . . . . . . 6717 1 307 . 1 1 28 28 VAL HG12 H 1 0.515 0.02 . 1 . . . . . . . . 6717 1 308 . 1 1 28 28 VAL HG13 H 1 0.515 0.02 . 1 . . . . . . . . 6717 1 309 . 1 1 28 28 VAL C C 13 176.220 0.1 . 1 . . . . . . . . 6717 1 310 . 1 1 28 28 VAL CA C 13 66.596 0.1 . 1 . . . . . . . . 6717 1 311 . 1 1 28 28 VAL CB C 13 31.70 0.1 . 1 . . . . . . . . 6717 1 312 . 1 1 28 28 VAL CG2 C 13 22.406 0.1 . 1 . . . . . . . . 6717 1 313 . 1 1 28 28 VAL CG1 C 13 21.414 0.1 . 1 . . . . . . . . 6717 1 314 . 1 1 28 28 VAL N N 15 126.30 0.1 . 1 . . . . . . . . 6717 1 315 . 1 1 29 29 ASP H H 1 8.023 0.02 . 1 . . . . . . . . 6717 1 316 . 1 1 29 29 ASP HA H 1 4.207 0.02 . 1 . . . . . . . . 6717 1 317 . 1 1 29 29 ASP HB2 H 1 2.632 0.02 . 2 . . . . . . . . 6717 1 318 . 1 1 29 29 ASP HB3 H 1 2.543 0.02 . 2 . . . . . . . . 6717 1 319 . 1 1 29 29 ASP C C 13 178.686 0.1 . 1 . . . . . . . . 6717 1 320 . 1 1 29 29 ASP CA C 13 57.713 0.1 . 1 . . . . . . . . 6717 1 321 . 1 1 29 29 ASP CB C 13 41.029 0.1 . 1 . . . . . . . . 6717 1 322 . 1 1 29 29 ASP N N 15 119.778 0.1 . 1 . . . . . . . . 6717 1 323 . 1 1 30 30 ARG H H 1 7.882 0.02 . 1 . . . . . . . . 6717 1 324 . 1 1 30 30 ARG HA H 1 3.883 0.02 . 1 . . . . . . . . 6717 1 325 . 1 1 30 30 ARG HB2 H 1 1.700 0.02 . 2 . . . . . . . . 6717 1 326 . 1 1 30 30 ARG HB3 H 1 1.675 0.02 . 2 . . . . . . . . 6717 1 327 . 1 1 30 30 ARG HG2 H 1 1.685 0.02 . 2 . . . . . . . . 6717 1 328 . 1 1 30 30 ARG HG3 H 1 1.495 0.02 . 2 . . . . . . . . 6717 1 329 . 1 1 30 30 ARG HD2 H 1 3.170 0.02 . 1 . . . . . . . . 6717 1 330 . 1 1 30 30 ARG HD3 H 1 3.170 0.02 . 1 . . . . . . . . 6717 1 331 . 1 1 30 30 ARG C C 13 178.569 0.1 . 1 . . . . . . . . 6717 1 332 . 1 1 30 30 ARG CA C 13 58.798 0.1 . 1 . . . . . . . . 6717 1 333 . 1 1 30 30 ARG CB C 13 30.250 0.1 . 1 . . . . . . . . 6717 1 334 . 1 1 30 30 ARG CG C 13 27.85 0.1 . 1 . . . . . . . . 6717 1 335 . 1 1 30 30 ARG CD C 13 43.572 0.1 . 1 . . . . . . . . 6717 1 336 . 1 1 30 30 ARG N N 15 119.008 0.1 . 1 . . . . . . . . 6717 1 337 . 1 1 31 31 ARG H H 1 7.951 0.02 . 1 . . . . . . . . 6717 1 338 . 1 1 31 31 ARG HA H 1 4.116 0.02 . 1 . . . . . . . . 6717 1 339 . 1 1 31 31 ARG C C 13 178.187 0.1 . 1 . . . . . . . . 6717 1 340 . 1 1 31 31 ARG CA C 13 56.892 0.1 . 1 . . . . . . . . 6717 1 341 . 1 1 31 31 ARG CB C 13 28.969 0.1 . 1 . . . . . . . . 6717 1 342 . 1 1 31 31 ARG N N 15 120.521 0.1 . 1 . . . . . . . . 6717 1 343 . 1 1 32 32 ILE H H 1 8.565 0.02 . 1 . . . . . . . . 6717 1 344 . 1 1 32 32 ILE HA H 1 3.625 0.02 . 1 . . . . . . . . 6717 1 345 . 1 1 32 32 ILE HG12 H 1 1.485 0.02 . 2 . . . . . . . . 6717 1 346 . 1 1 32 32 ILE HG13 H 1 1.043 0.02 . 2 . . . . . . . . 6717 1 347 . 1 1 32 32 ILE HG21 H 1 0.875 0.02 . 1 . . . . . . . . 6717 1 348 . 1 1 32 32 ILE HG22 H 1 0.875 0.02 . 1 . . . . . . . . 6717 1 349 . 1 1 32 32 ILE HG23 H 1 0.875 0.02 . 1 . . . . . . . . 6717 1 350 . 1 1 32 32 ILE HD11 H 1 0.641 0.02 . 1 . . . . . . . . 6717 1 351 . 1 1 32 32 ILE HD12 H 1 0.641 0.02 . 1 . . . . . . . . 6717 1 352 . 1 1 32 32 ILE HD13 H 1 0.641 0.02 . 1 . . . . . . . . 6717 1 353 . 1 1 32 32 ILE HB H 1 1.934 0.02 . 1 . . . . . . . . 6717 1 354 . 1 1 32 32 ILE C C 13 178.030 0.1 . 1 . . . . . . . . 6717 1 355 . 1 1 32 32 ILE CA C 13 65.559 0.1 . 1 . . . . . . . . 6717 1 356 . 1 1 32 32 ILE CB C 13 37.1 0.1 . 1 . . . . . . . . 6717 1 357 . 1 1 32 32 ILE CG1 C 13 28.9 0.1 . 1 . . . . . . . . 6717 1 358 . 1 1 32 32 ILE CG2 C 13 17.641 0.1 . 1 . . . . . . . . 6717 1 359 . 1 1 32 32 ILE CD1 C 13 13.307 0.1 . 1 . . . . . . . . 6717 1 360 . 1 1 32 32 ILE N N 15 120.165 0.1 . 1 . . . . . . . . 6717 1 361 . 1 1 33 33 LYS H H 1 7.518 0.02 . 1 . . . . . . . . 6717 1 362 . 1 1 33 33 LYS HA H 1 4.081 0.02 . 1 . . . . . . . . 6717 1 363 . 1 1 33 33 LYS HB2 H 1 1.870 0.02 . 1 . . . . . . . . 6717 1 364 . 1 1 33 33 LYS HB3 H 1 1.870 0.02 . 1 . . . . . . . . 6717 1 365 . 1 1 33 33 LYS C C 13 179.245 0.1 . 1 . . . . . . . . 6717 1 366 . 1 1 33 33 LYS CA C 13 59.543 0.1 . 1 . . . . . . . . 6717 1 367 . 1 1 33 33 LYS CB C 13 32.218 0.1 . 1 . . . . . . . . 6717 1 368 . 1 1 33 33 LYS N N 15 120.235 0.1 . 1 . . . . . . . . 6717 1 369 . 1 1 34 34 LYS H H 1 7.849 0.02 . 1 . . . . . . . . 6717 1 370 . 1 1 34 34 LYS HA H 1 4.068 0.02 . 1 . . . . . . . . 6717 1 371 . 1 1 34 34 LYS C C 13 179.694 0.1 . 1 . . . . . . . . 6717 1 372 . 1 1 34 34 LYS CA C 13 59.146 0.1 . 1 . . . . . . . . 6717 1 373 . 1 1 34 34 LYS CB C 13 32.030 0.1 . 1 . . . . . . . . 6717 1 374 . 1 1 34 34 LYS CE C 13 41.858 0.1 . 1 . . . . . . . . 6717 1 375 . 1 1 34 34 LYS N N 15 121.257 0.1 . 1 . . . . . . . . 6717 1 376 . 1 1 35 35 HIS H H 1 8.332 0.02 . 1 . . . . . . . . 6717 1 377 . 1 1 35 35 HIS HA H 1 4.33 0.02 . 1 . . . . . . . . 6717 1 378 . 1 1 35 35 HIS C C 13 178.522 0.1 . 1 . . . . . . . . 6717 1 379 . 1 1 35 35 HIS CA C 13 59.390 0.1 . 1 . . . . . . . . 6717 1 380 . 1 1 35 35 HIS CB C 13 29.129 0.1 . 1 . . . . . . . . 6717 1 381 . 1 1 35 35 HIS N N 15 119.257 0.1 . 1 . . . . . . . . 6717 1 382 . 1 1 36 36 ALA H H 1 8.546 0.02 . 1 . . . . . . . . 6717 1 383 . 1 1 36 36 ALA HA H 1 4.464 0.02 . 1 . . . . . . . . 6717 1 384 . 1 1 36 36 ALA HB1 H 1 1.677 0.02 . 1 . . . . . . . . 6717 1 385 . 1 1 36 36 ALA HB2 H 1 1.677 0.02 . 1 . . . . . . . . 6717 1 386 . 1 1 36 36 ALA HB3 H 1 1.677 0.02 . 1 . . . . . . . . 6717 1 387 . 1 1 36 36 ALA C C 13 178.200 0.1 . 1 . . . . . . . . 6717 1 388 . 1 1 36 36 ALA CA C 13 54.633 0.1 . 1 . . . . . . . . 6717 1 389 . 1 1 36 36 ALA CB C 13 18.679 0.1 . 1 . . . . . . . . 6717 1 390 . 1 1 36 36 ALA N N 15 122.528 0.1 . 1 . . . . . . . . 6717 1 391 . 1 1 37 37 SER H H 1 7.876 0.02 . 1 . . . . . . . . 6717 1 392 . 1 1 37 37 SER HA H 1 4.604 0.02 . 1 . . . . . . . . 6717 1 393 . 1 1 37 37 SER HB2 H 1 4.046 0.02 . 1 . . . . . . . . 6717 1 394 . 1 1 37 37 SER HB3 H 1 4.046 0.02 . 1 . . . . . . . . 6717 1 395 . 1 1 37 37 SER C C 13 174.820 0.1 . 1 . . . . . . . . 6717 1 396 . 1 1 37 37 SER CA C 13 58.741 0.1 . 1 . . . . . . . . 6717 1 397 . 1 1 37 37 SER CB C 13 64.293 0.1 . 1 . . . . . . . . 6717 1 398 . 1 1 37 37 SER N N 15 112.630 0.1 . 1 . . . . . . . . 6717 1 399 . 1 1 38 38 GLY H H 1 8.046 0.02 . 1 . . . . . . . . 6717 1 400 . 1 1 38 38 GLY HA2 H 1 4.22 0.02 . 1 . . . . . . . . 6717 1 401 . 1 1 38 38 GLY HA3 H 1 4.22 0.02 . 1 . . . . . . . . 6717 1 402 . 1 1 38 38 GLY C C 13 174.676 0.1 . 1 . . . . . . . . 6717 1 403 . 1 1 38 38 GLY CA C 13 46.172 0.1 . 1 . . . . . . . . 6717 1 404 . 1 1 38 38 GLY N N 15 109.525 0.1 . 1 . . . . . . . . 6717 1 405 . 1 1 39 39 LYS H H 1 7.937 0.02 . 1 . . . . . . . . 6717 1 406 . 1 1 39 39 LYS HA H 1 4.498 0.02 . 1 . . . . . . . . 6717 1 407 . 1 1 39 39 LYS CA C 13 55.3 0.1 . 1 . . . . . . . . 6717 1 408 . 1 1 39 39 LYS CB C 13 33.24 0.1 . 1 . . . . . . . . 6717 1 409 . 1 1 39 39 LYS N N 15 119.244 0.1 . 1 . . . . . . . . 6717 1 410 . 1 1 40 40 GLY H H 1 8.503 0.02 . 1 . . . . . . . . 6717 1 411 . 1 1 40 40 GLY HA2 H 1 3.979 0.02 . 2 . . . . . . . . 6717 1 412 . 1 1 40 40 GLY HA3 H 1 3.945 0.02 . 2 . . . . . . . . 6717 1 413 . 1 1 40 40 GLY C C 13 174.054 0.1 . 1 . . . . . . . . 6717 1 414 . 1 1 40 40 GLY CA C 13 45.345 0.1 . 1 . . . . . . . . 6717 1 415 . 1 1 40 40 GLY N N 15 110.115 0.1 . 1 . . . . . . . . 6717 1 416 . 1 1 41 41 ALA H H 1 8.057 0.02 . 1 . . . . . . . . 6717 1 417 . 1 1 41 41 ALA HA H 1 4.267 0.02 . 1 . . . . . . . . 6717 1 418 . 1 1 41 41 ALA HB1 H 1 1.343 0.02 . 1 . . . . . . . . 6717 1 419 . 1 1 41 41 ALA HB2 H 1 1.343 0.02 . 1 . . . . . . . . 6717 1 420 . 1 1 41 41 ALA HB3 H 1 1.343 0.02 . 1 . . . . . . . . 6717 1 421 . 1 1 41 41 ALA C C 13 177.821 0.1 . 1 . . . . . . . . 6717 1 422 . 1 1 41 41 ALA CA C 13 52.773 0.1 . 1 . . . . . . . . 6717 1 423 . 1 1 41 41 ALA CB C 13 19.523 0.1 . 1 . . . . . . . . 6717 1 424 . 1 1 41 41 ALA N N 15 123.659 0.1 . 1 . . . . . . . . 6717 1 425 . 1 1 42 42 LYS H H 1 8.262 0.02 . 1 . . . . . . . . 6717 1 426 . 1 1 42 42 LYS CA C 13 56.547 0.1 . 1 . . . . . . . . 6717 1 427 . 1 1 42 42 LYS CB C 13 32.963 0.1 . 1 . . . . . . . . 6717 1 428 . 1 1 42 42 LYS N N 15 119.645 0.1 . 1 . . . . . . . . 6717 1 429 . 1 1 43 43 TYR HD1 H 1 7.03 0.02 . 1 . . . . . . . . 6717 1 430 . 1 1 43 43 TYR HD2 H 1 7.03 0.02 . 1 . . . . . . . . 6717 1 431 . 1 1 43 43 TYR CD1 C 13 133.6 0.1 . 1 . . . . . . . . 6717 1 432 . 1 1 43 43 TYR CD2 C 13 133.6 0.1 . 1 . . . . . . . . 6717 1 433 . 1 1 43 43 TYR HE1 H 1 6.87 0.02 . 1 . . . . . . . . 6717 1 434 . 1 1 43 43 TYR HE2 H 1 6.87 0.02 . 1 . . . . . . . . 6717 1 435 . 1 1 43 43 TYR CE1 C 13 118.2 0.1 . 1 . . . . . . . . 6717 1 436 . 1 1 43 43 TYR CE2 C 13 118.2 0.1 . 1 . . . . . . . . 6717 1 437 . 1 1 43 43 TYR HA H 1 4.28 0.02 . 1 . . . . . . . . 6717 1 438 . 1 1 43 43 TYR HB2 H 1 2.79 0.02 . 2 . . . . . . . . 6717 1 439 . 1 1 43 43 TYR HB3 H 1 3.28 0.02 . 2 . . . . . . . . 6717 1 440 . 1 1 43 43 TYR CA C 13 60.8 0.1 . 1 . . . . . . . . 6717 1 441 . 1 1 43 43 TYR CB C 13 39.5 0.1 . 1 . . . . . . . . 6717 1 442 . 1 1 44 44 THR HA H 1 4.035 0.02 . 1 . . . . . . . . 6717 1 443 . 1 1 44 44 THR HB H 1 4.459 0.02 . 1 . . . . . . . . 6717 1 444 . 1 1 44 44 THR HG21 H 1 0.508 0.02 . 1 . . . . . . . . 6717 1 445 . 1 1 44 44 THR HG22 H 1 0.508 0.02 . 1 . . . . . . . . 6717 1 446 . 1 1 44 44 THR HG23 H 1 0.508 0.02 . 1 . . . . . . . . 6717 1 447 . 1 1 44 44 THR C C 13 174.942 0.1 . 1 . . . . . . . . 6717 1 448 . 1 1 44 44 THR CA C 13 62.045 0.1 . 1 . . . . . . . . 6717 1 449 . 1 1 44 44 THR CB C 13 68.708 0.1 . 1 . . . . . . . . 6717 1 450 . 1 1 44 44 THR CG2 C 13 21.683 0.1 . 1 . . . . . . . . 6717 1 451 . 1 1 45 45 ARG H H 1 7.501 0.02 . 1 . . . . . . . . 6717 1 452 . 1 1 45 45 ARG HA H 1 4.282 0.02 . 1 . . . . . . . . 6717 1 453 . 1 1 45 45 ARG HB2 H 1 1.865 0.02 . 1 . . . . . . . . 6717 1 454 . 1 1 45 45 ARG HB3 H 1 1.865 0.02 . 1 . . . . . . . . 6717 1 455 . 1 1 45 45 ARG C C 13 177.539 0.1 . 1 . . . . . . . . 6717 1 456 . 1 1 45 45 ARG CA C 13 58.343 0.1 . 1 . . . . . . . . 6717 1 457 . 1 1 45 45 ARG CB C 13 29.701 0.1 . 1 . . . . . . . . 6717 1 458 . 1 1 45 45 ARG N N 15 124.038 0.1 . 1 . . . . . . . . 6717 1 459 . 1 1 46 46 GLY HA2 H 1 4.499 0.02 . 2 . . . . . . . . 6717 1 460 . 1 1 46 46 GLY HA3 H 1 4.500 0.02 . 2 . . . . . . . . 6717 1 461 . 1 1 46 46 GLY C C 13 175.198 0.1 . 1 . . . . . . . . 6717 1 462 . 1 1 46 46 GLY CA C 13 46.001 0.1 . 1 . . . . . . . . 6717 1 463 . 1 1 47 47 ARG H H 1 8.162 0.02 . 1 . . . . . . . . 6717 1 464 . 1 1 47 47 ARG HA H 1 4.512 0.02 . 1 . . . . . . . . 6717 1 465 . 1 1 47 47 ARG HB2 H 1 2.094 0.02 . 2 . . . . . . . . 6717 1 466 . 1 1 47 47 ARG HB3 H 1 1.687 0.02 . 2 . . . . . . . . 6717 1 467 . 1 1 47 47 ARG HG2 H 1 1.847 0.02 . 2 . . . . . . . . 6717 1 468 . 1 1 47 47 ARG HG3 H 1 1.635 0.02 . 2 . . . . . . . . 6717 1 469 . 1 1 47 47 ARG HD2 H 1 3.201 0.02 . 2 . . . . . . . . 6717 1 470 . 1 1 47 47 ARG HD3 H 1 3.203 0.02 . 2 . . . . . . . . 6717 1 471 . 1 1 47 47 ARG HE H 1 7.447 0.02 . 1 . . . . . . . . 6717 1 472 . 1 1 47 47 ARG C C 13 175.174 0.1 . 1 . . . . . . . . 6717 1 473 . 1 1 47 47 ARG CA C 13 55.739 0.1 . 1 . . . . . . . . 6717 1 474 . 1 1 47 47 ARG CB C 13 31.427 0.1 . 1 . . . . . . . . 6717 1 475 . 1 1 47 47 ARG CG C 13 27.126 0.1 . 1 . . . . . . . . 6717 1 476 . 1 1 47 47 ARG CD C 13 43.451 0.1 . 1 . . . . . . . . 6717 1 477 . 1 1 47 47 ARG N N 15 119.057 0.1 . 1 . . . . . . . . 6717 1 478 . 1 1 47 47 ARG NE N 15 84.425 0.1 . 1 . . . . . . . . 6717 1 479 . 1 1 48 48 GLY H H 1 8.306 0.02 . 1 . . . . . . . . 6717 1 480 . 1 1 48 48 GLY HA2 H 1 2.764 0.02 . 2 . . . . . . . . 6717 1 481 . 1 1 48 48 GLY HA3 H 1 2.664 0.02 . 2 . . . . . . . . 6717 1 482 . 1 1 48 48 GLY C C 13 171.989 0.1 . 1 . . . . . . . . 6717 1 483 . 1 1 48 48 GLY CA C 13 43.263 0.1 . 1 . . . . . . . . 6717 1 484 . 1 1 48 48 GLY N N 15 110.417 0.1 . 1 . . . . . . . . 6717 1 485 . 1 1 49 49 PRO HA H 1 4.175 0.02 . 1 . . . . . . . . 6717 1 486 . 1 1 49 49 PRO HB2 H 1 2.076 0.02 . 2 . . . . . . . . 6717 1 487 . 1 1 49 49 PRO HB3 H 1 2.397 0.02 . 2 . . . . . . . . 6717 1 488 . 1 1 49 49 PRO HG2 H 1 1.723 0.02 . 2 . . . . . . . . 6717 1 489 . 1 1 49 49 PRO HG3 H 1 1.852 0.02 . 2 . . . . . . . . 6717 1 490 . 1 1 49 49 PRO HD2 H 1 3.346 0.02 . 2 . . . . . . . . 6717 1 491 . 1 1 49 49 PRO HD3 H 1 3.476 0.02 . 2 . . . . . . . . 6717 1 492 . 1 1 49 49 PRO C C 13 174.971 0.1 . 1 . . . . . . . . 6717 1 493 . 1 1 49 49 PRO CA C 13 61.952 0.1 . 1 . . . . . . . . 6717 1 494 . 1 1 49 49 PRO CB C 13 35.367 0.1 . 1 . . . . . . . . 6717 1 495 . 1 1 49 49 PRO CG C 13 25.025 0.1 . 1 . . . . . . . . 6717 1 496 . 1 1 49 49 PRO CD C 13 50.849 0.1 . 1 . . . . . . . . 6717 1 497 . 1 1 50 50 PHE H H 1 8.511 0.02 . 1 . . . . . . . . 6717 1 498 . 1 1 50 50 PHE HA H 1 5.473 0.02 . 1 . . . . . . . . 6717 1 499 . 1 1 50 50 PHE HB2 H 1 2.748 0.02 . 2 . . . . . . . . 6717 1 500 . 1 1 50 50 PHE HB3 H 1 2.982 0.02 . 2 . . . . . . . . 6717 1 501 . 1 1 50 50 PHE C C 13 175.751 0.1 . 1 . . . . . . . . 6717 1 502 . 1 1 50 50 PHE CA C 13 56.889 0.1 . 1 . . . . . . . . 6717 1 503 . 1 1 50 50 PHE CB C 13 43.107 0.1 . 1 . . . . . . . . 6717 1 504 . 1 1 50 50 PHE N N 15 117.417 0.1 . 1 . . . . . . . . 6717 1 505 . 1 1 50 50 PHE CD1 C 13 132.1 0.1 . 1 . . . . . . . . 6717 1 506 . 1 1 50 50 PHE HD1 H 1 7.26 0.02 . 1 . . . . . . . . 6717 1 507 . 1 1 50 50 PHE CD2 C 13 132.1 0.1 . 1 . . . . . . . . 6717 1 508 . 1 1 50 50 PHE HD2 H 1 7.26 0.02 . 1 . . . . . . . . 6717 1 509 . 1 1 50 50 PHE CE1 C 13 131.8 0.1 . 1 . . . . . . . . 6717 1 510 . 1 1 50 50 PHE HE1 H 1 7.24 0.02 . 1 . . . . . . . . 6717 1 511 . 1 1 50 50 PHE CE2 C 13 131.8 0.1 . 1 . . . . . . . . 6717 1 512 . 1 1 50 50 PHE HE2 H 1 7.24 0.02 . 1 . . . . . . . . 6717 1 513 . 1 1 50 50 PHE CZ C 13 130.8 0.1 . 1 . . . . . . . . 6717 1 514 . 1 1 50 50 PHE HZ H 1 7.568 0.02 . 1 . . . . . . . . 6717 1 515 . 1 1 51 51 ARG H H 1 8.843 0.02 . 1 . . . . . . . . 6717 1 516 . 1 1 51 51 ARG HA H 1 4.695 0.02 . 1 . . . . . . . . 6717 1 517 . 1 1 51 51 ARG HB2 H 1 1.728 0.02 . 2 . . . . . . . . 6717 1 518 . 1 1 51 51 ARG HB3 H 1 1.865 0.02 . 2 . . . . . . . . 6717 1 519 . 1 1 51 51 ARG HG2 H 1 1.301 0.02 . 2 . . . . . . . . 6717 1 520 . 1 1 51 51 ARG HG3 H 1 1.617 0.02 . 2 . . . . . . . . 6717 1 521 . 1 1 51 51 ARG HD2 H 1 3.315 0.02 . 2 . . . . . . . . 6717 1 522 . 1 1 51 51 ARG HD3 H 1 3.077 0.02 . 2 . . . . . . . . 6717 1 523 . 1 1 51 51 ARG HE H 1 7.260 0.02 . 1 . . . . . . . . 6717 1 524 . 1 1 51 51 ARG C C 13 175.050 0.1 . 1 . . . . . . . . 6717 1 525 . 1 1 51 51 ARG CA C 13 54.679 0.1 . 1 . . . . . . . . 6717 1 526 . 1 1 51 51 ARG CB C 13 34.277 0.1 . 1 . . . . . . . . 6717 1 527 . 1 1 51 51 ARG CG C 13 27.898 0.1 . 1 . . . . . . . . 6717 1 528 . 1 1 51 51 ARG CD C 13 43.555 0.1 . 1 . . . . . . . . 6717 1 529 . 1 1 51 51 ARG N N 15 121.381 0.1 . 1 . . . . . . . . 6717 1 530 . 1 1 51 51 ARG NE N 15 83.725 0.1 . 1 . . . . . . . . 6717 1 531 . 1 1 52 52 LEU H H 1 9.103 0.02 . 1 . . . . . . . . 6717 1 532 . 1 1 52 52 LEU HA H 1 4.406 0.02 . 1 . . . . . . . . 6717 1 533 . 1 1 52 52 LEU HB2 H 1 1.220 0.02 . 2 . . . . . . . . 6717 1 534 . 1 1 52 52 LEU HB3 H 1 1.819 0.02 . 2 . . . . . . . . 6717 1 535 . 1 1 52 52 LEU HG H 1 1.251 0.02 . 1 . . . . . . . . 6717 1 536 . 1 1 52 52 LEU HD21 H 1 0.704 0.02 . 1 . . . . . . . . 6717 1 537 . 1 1 52 52 LEU HD22 H 1 0.704 0.02 . 1 . . . . . . . . 6717 1 538 . 1 1 52 52 LEU HD23 H 1 0.704 0.02 . 1 . . . . . . . . 6717 1 539 . 1 1 52 52 LEU HD11 H 1 0.836 0.02 . 1 . . . . . . . . 6717 1 540 . 1 1 52 52 LEU HD12 H 1 0.836 0.02 . 1 . . . . . . . . 6717 1 541 . 1 1 52 52 LEU HD13 H 1 0.836 0.02 . 1 . . . . . . . . 6717 1 542 . 1 1 52 52 LEU C C 13 175.499 0.1 . 1 . . . . . . . . 6717 1 543 . 1 1 52 52 LEU CA C 13 55.721 0.1 . 1 . . . . . . . . 6717 1 544 . 1 1 52 52 LEU CB C 13 42.044 0.1 . 1 . . . . . . . . 6717 1 545 . 1 1 52 52 LEU CG C 13 26.571 0.1 . 1 . . . . . . . . 6717 1 546 . 1 1 52 52 LEU CD2 C 13 25.952 0.1 . 1 . . . . . . . . 6717 1 547 . 1 1 52 52 LEU CD1 C 13 23.093 0.1 . 1 . . . . . . . . 6717 1 548 . 1 1 52 52 LEU N N 15 129.093 0.1 . 1 . . . . . . . . 6717 1 549 . 1 1 53 53 VAL H H 1 8.716 0.02 . 1 . . . . . . . . 6717 1 550 . 1 1 53 53 VAL HA H 1 3.638 0.02 . 1 . . . . . . . . 6717 1 551 . 1 1 53 53 VAL HB H 1 1.168 0.02 . 1 . . . . . . . . 6717 1 552 . 1 1 53 53 VAL HG21 H 1 0.201 0.02 . 1 . . . . . . . . 6717 1 553 . 1 1 53 53 VAL HG22 H 1 0.201 0.02 . 1 . . . . . . . . 6717 1 554 . 1 1 53 53 VAL HG23 H 1 0.201 0.02 . 1 . . . . . . . . 6717 1 555 . 1 1 53 53 VAL HG11 H 1 0.111 0.02 . 1 . . . . . . . . 6717 1 556 . 1 1 53 53 VAL HG12 H 1 0.111 0.02 . 1 . . . . . . . . 6717 1 557 . 1 1 53 53 VAL HG13 H 1 0.111 0.02 . 1 . . . . . . . . 6717 1 558 . 1 1 53 53 VAL C C 13 175.790 0.1 . 1 . . . . . . . . 6717 1 559 . 1 1 53 53 VAL CA C 13 64.239 0.1 . 1 . . . . . . . . 6717 1 560 . 1 1 53 53 VAL CB C 13 32.596 0.1 . 1 . . . . . . . . 6717 1 561 . 1 1 53 53 VAL CG2 C 13 22.244 0.1 . 1 . . . . . . . . 6717 1 562 . 1 1 53 53 VAL CG1 C 13 20.804 0.1 . 1 . . . . . . . . 6717 1 563 . 1 1 53 53 VAL N N 15 129.166 0.1 . 1 . . . . . . . . 6717 1 564 . 1 1 54 54 ALA H H 1 7.139 0.02 . 1 . . . . . . . . 6717 1 565 . 1 1 54 54 ALA HA H 1 4.321 0.02 . 1 . . . . . . . . 6717 1 566 . 1 1 54 54 ALA HB1 H 1 0.767 0.02 . 1 . . . . . . . . 6717 1 567 . 1 1 54 54 ALA HB2 H 1 0.767 0.02 . 1 . . . . . . . . 6717 1 568 . 1 1 54 54 ALA HB3 H 1 0.767 0.02 . 1 . . . . . . . . 6717 1 569 . 1 1 54 54 ALA C C 13 175.055 0.1 . 1 . . . . . . . . 6717 1 570 . 1 1 54 54 ALA CA C 13 51.719 0.1 . 1 . . . . . . . . 6717 1 571 . 1 1 54 54 ALA CB C 13 23.073 0.1 . 1 . . . . . . . . 6717 1 572 . 1 1 54 54 ALA N N 15 116.562 0.1 . 1 . . . . . . . . 6717 1 573 . 1 1 55 55 THR H H 1 7.663 0.02 . 1 . . . . . . . . 6717 1 574 . 1 1 55 55 THR HA H 1 5.431 0.02 . 1 . . . . . . . . 6717 1 575 . 1 1 55 55 THR HB H 1 4.017 0.02 . 1 . . . . . . . . 6717 1 576 . 1 1 55 55 THR HG21 H 1 1.222 0.02 . 1 . . . . . . . . 6717 1 577 . 1 1 55 55 THR HG22 H 1 1.222 0.02 . 1 . . . . . . . . 6717 1 578 . 1 1 55 55 THR HG23 H 1 1.222 0.02 . 1 . . . . . . . . 6717 1 579 . 1 1 55 55 THR C C 13 172.480 0.1 . 1 . . . . . . . . 6717 1 580 . 1 1 55 55 THR CA C 13 60.820 0.1 . 1 . . . . . . . . 6717 1 581 . 1 1 55 55 THR CB C 13 72.441 0.1 . 1 . . . . . . . . 6717 1 582 . 1 1 55 55 THR CG2 C 13 23.422 0.1 . 1 . . . . . . . . 6717 1 583 . 1 1 55 55 THR N N 15 109.868 0.1 . 1 . . . . . . . . 6717 1 584 . 1 1 56 56 TRP H H 1 9.614 0.02 . 1 . . . . . . . . 6717 1 585 . 1 1 56 56 TRP HA H 1 4.782 0.02 . 1 . . . . . . . . 6717 1 586 . 1 1 56 56 TRP HB2 H 1 3.209 0.02 . 2 . . . . . . . . 6717 1 587 . 1 1 56 56 TRP HB3 H 1 2.943 0.02 . 2 . . . . . . . . 6717 1 588 . 1 1 56 56 TRP C C 13 173.479 0.1 . 1 . . . . . . . . 6717 1 589 . 1 1 56 56 TRP CA C 13 58.757 0.1 . 1 . . . . . . . . 6717 1 590 . 1 1 56 56 TRP CB C 13 34.532 0.1 . 1 . . . . . . . . 6717 1 591 . 1 1 56 56 TRP N N 15 122.746 0.1 . 1 . . . . . . . . 6717 1 592 . 1 1 56 56 TRP HE1 H 1 10.80 0.02 . 1 . . . . . . . . 6717 1 593 . 1 1 56 56 TRP NE1 N 15 131.1 0.1 . 1 . . . . . . . . 6717 1 594 . 1 1 56 56 TRP CD1 C 13 128.1 0.1 . 1 . . . . . . . . 6717 1 595 . 1 1 56 56 TRP HD1 H 1 7.18 0.02 . 1 . . . . . . . . 6717 1 596 . 1 1 56 56 TRP CZ2 C 13 114.3 0.1 . 1 . . . . . . . . 6717 1 597 . 1 1 56 56 TRP HZ2 H 1 7.49 0.02 . 1 . . . . . . . . 6717 1 598 . 1 1 56 56 TRP CZ3 C 13 121.3 0.1 . 1 . . . . . . . . 6717 1 599 . 1 1 56 56 TRP HZ3 H 1 6.85 0.02 . 1 . . . . . . . . 6717 1 600 . 1 1 56 56 TRP CH2 C 13 124.4 0.1 . 1 . . . . . . . . 6717 1 601 . 1 1 56 56 TRP HH2 H 1 6.95 0.02 . 1 . . . . . . . . 6717 1 602 . 1 1 56 56 TRP CE3 C 13 121.1 0.1 . 1 . . . . . . . . 6717 1 603 . 1 1 56 56 TRP HE3 H 1 7.90 0.02 . 1 . . . . . . . . 6717 1 604 . 1 1 57 57 ALA H H 1 8.221 0.02 . 1 . . . . . . . . 6717 1 605 . 1 1 57 57 ALA HA H 1 5.095 0.02 . 1 . . . . . . . . 6717 1 606 . 1 1 57 57 ALA HB1 H 1 1.185 0.02 . 1 . . . . . . . . 6717 1 607 . 1 1 57 57 ALA HB2 H 1 1.185 0.02 . 1 . . . . . . . . 6717 1 608 . 1 1 57 57 ALA HB3 H 1 1.185 0.02 . 1 . . . . . . . . 6717 1 609 . 1 1 57 57 ALA C C 13 176.384 0.1 . 1 . . . . . . . . 6717 1 610 . 1 1 57 57 ALA CA C 13 50.670 0.1 . 1 . . . . . . . . 6717 1 611 . 1 1 57 57 ALA CB C 13 22.456 0.1 . 1 . . . . . . . . 6717 1 612 . 1 1 57 57 ALA N N 15 124.219 0.1 . 1 . . . . . . . . 6717 1 613 . 1 1 58 58 PHE H H 1 9.074 0.02 . 1 . . . . . . . . 6717 1 614 . 1 1 58 58 PHE HA H 1 4.906 0.02 . 1 . . . . . . . . 6717 1 615 . 1 1 58 58 PHE HB2 H 1 3.125 0.02 . 2 . . . . . . . . 6717 1 616 . 1 1 58 58 PHE HB3 H 1 2.843 0.02 . 2 . . . . . . . . 6717 1 617 . 1 1 58 58 PHE C C 13 175.008 0.1 . 1 . . . . . . . . 6717 1 618 . 1 1 58 58 PHE CA C 13 55.982 0.1 . 1 . . . . . . . . 6717 1 619 . 1 1 58 58 PHE CB C 13 43.347 0.1 . 1 . . . . . . . . 6717 1 620 . 1 1 58 58 PHE N N 15 117.395 0.1 . 1 . . . . . . . . 6717 1 621 . 1 1 58 58 PHE CD1 C 13 131.9 0.1 . 1 . . . . . . . . 6717 1 622 . 1 1 58 58 PHE HD1 H 1 7.300 0.02 . 1 . . . . . . . . 6717 1 623 . 1 1 58 58 PHE CD2 C 13 131.9 0.1 . 1 . . . . . . . . 6717 1 624 . 1 1 58 58 PHE HD2 H 1 7.300 0.02 . 1 . . . . . . . . 6717 1 625 . 1 1 58 58 PHE CE1 C 13 131.6 0.1 . 1 . . . . . . . . 6717 1 626 . 1 1 58 58 PHE HE1 H 1 7.041 0.02 . 1 . . . . . . . . 6717 1 627 . 1 1 58 58 PHE CE2 C 13 131.6 0.1 . 1 . . . . . . . . 6717 1 628 . 1 1 58 58 PHE HE2 H 1 7.041 0.02 . 1 . . . . . . . . 6717 1 629 . 1 1 58 58 PHE CZ C 13 129.7 0.1 . 1 . . . . . . . . 6717 1 630 . 1 1 58 58 PHE HZ H 1 6.045 0.02 . 1 . . . . . . . . 6717 1 631 . 1 1 59 59 PRO HA H 1 5.037 0.02 . 1 . . . . . . . . 6717 1 632 . 1 1 59 59 PRO HB2 H 1 2.251 0.02 . 2 . . . . . . . . 6717 1 633 . 1 1 59 59 PRO HB3 H 1 2.391 0.02 . 2 . . . . . . . . 6717 1 634 . 1 1 59 59 PRO HG2 H 1 2.195 0.02 . 1 . . . . . . . . 6717 1 635 . 1 1 59 59 PRO HG3 H 1 2.195 0.02 . 1 . . . . . . . . 6717 1 636 . 1 1 59 59 PRO HD2 H 1 3.911 0.02 . 2 . . . . . . . . 6717 1 637 . 1 1 59 59 PRO HD3 H 1 4.041 0.02 . 2 . . . . . . . . 6717 1 638 . 1 1 59 59 PRO C C 13 176.087 0.1 . 1 . . . . . . . . 6717 1 639 . 1 1 59 59 PRO CA C 13 63.367 0.1 . 1 . . . . . . . . 6717 1 640 . 1 1 59 59 PRO CB C 13 32.384 0.1 . 1 . . . . . . . . 6717 1 641 . 1 1 59 59 PRO CG C 13 27.187 0.1 . 1 . . . . . . . . 6717 1 642 . 1 1 59 59 PRO CD C 13 51.062 0.1 . 1 . . . . . . . . 6717 1 643 . 1 1 60 60 SER H H 1 7.078 0.02 . 1 . . . . . . . . 6717 1 644 . 1 1 60 60 SER HA H 1 4.446 0.02 . 1 . . . . . . . . 6717 1 645 . 1 1 60 60 SER HB2 H 1 4.108 0.02 . 2 . . . . . . . . 6717 1 646 . 1 1 60 60 SER HB3 H 1 3.873 0.02 . 2 . . . . . . . . 6717 1 647 . 1 1 60 60 SER C C 13 172.611 0.1 . 1 . . . . . . . . 6717 1 648 . 1 1 60 60 SER CA C 13 56.406 0.1 . 1 . . . . . . . . 6717 1 649 . 1 1 60 60 SER CB C 13 66.892 0.1 . 1 . . . . . . . . 6717 1 650 . 1 1 60 60 SER N N 15 110.067 0.1 . 1 . . . . . . . . 6717 1 651 . 1 1 61 61 LYS H H 1 8.313 0.02 . 1 . . . . . . . . 6717 1 652 . 1 1 61 61 LYS HA H 1 3.371 0.02 . 1 . . . . . . . . 6717 1 653 . 1 1 61 61 LYS HB2 H 1 1.545 0.02 . 2 . . . . . . . . 6717 1 654 . 1 1 61 61 LYS HB3 H 1 1.544 0.02 . 2 . . . . . . . . 6717 1 655 . 1 1 61 61 LYS HG2 H 1 1.082 0.02 . 1 . . . . . . . . 6717 1 656 . 1 1 61 61 LYS HG3 H 1 1.082 0.02 . 1 . . . . . . . . 6717 1 657 . 1 1 61 61 LYS HD2 H 1 1.680 0.02 . 1 . . . . . . . . 6717 1 658 . 1 1 61 61 LYS HD3 H 1 1.680 0.02 . 1 . . . . . . . . 6717 1 659 . 1 1 61 61 LYS HE2 H 1 2.908 0.02 . 2 . . . . . . . . 6717 1 660 . 1 1 61 61 LYS HE3 H 1 2.862 0.02 . 2 . . . . . . . . 6717 1 661 . 1 1 61 61 LYS C C 13 177.763 0.1 . 1 . . . . . . . . 6717 1 662 . 1 1 61 61 LYS CA C 13 59.295 0.1 . 1 . . . . . . . . 6717 1 663 . 1 1 61 61 LYS CB C 13 32.797 0.1 . 1 . . . . . . . . 6717 1 664 . 1 1 61 61 LYS CG C 13 24.796 0.1 . 1 . . . . . . . . 6717 1 665 . 1 1 61 61 LYS CD C 13 29.913 0.1 . 1 . . . . . . . . 6717 1 666 . 1 1 61 61 LYS CE C 13 42.235 0.1 . 1 . . . . . . . . 6717 1 667 . 1 1 61 61 LYS N N 15 122.714 0.1 . 1 . . . . . . . . 6717 1 668 . 1 1 62 62 GLU H H 1 8.821 0.02 . 1 . . . . . . . . 6717 1 669 . 1 1 62 62 GLU HA H 1 3.759 0.02 . 1 . . . . . . . . 6717 1 670 . 1 1 62 62 GLU HB2 H 1 1.807 0.02 . 2 . . . . . . . . 6717 1 671 . 1 1 62 62 GLU HB3 H 1 2.000 0.02 . 2 . . . . . . . . 6717 1 672 . 1 1 62 62 GLU HG2 H 1 2.171 0.02 . 2 . . . . . . . . 6717 1 673 . 1 1 62 62 GLU HG3 H 1 2.365 0.02 . 2 . . . . . . . . 6717 1 674 . 1 1 62 62 GLU C C 13 179.502 0.1 . 1 . . . . . . . . 6717 1 675 . 1 1 62 62 GLU CA C 13 60.499 0.1 . 1 . . . . . . . . 6717 1 676 . 1 1 62 62 GLU CB C 13 28.724 0.1 . 1 . . . . . . . . 6717 1 677 . 1 1 62 62 GLU CG C 13 36.869 0.1 . 1 . . . . . . . . 6717 1 678 . 1 1 62 62 GLU N N 15 117.962 0.1 . 1 . . . . . . . . 6717 1 679 . 1 1 63 63 GLU H H 1 7.569 0.02 . 1 . . . . . . . . 6717 1 680 . 1 1 63 63 GLU HA H 1 3.781 0.02 . 1 . . . . . . . . 6717 1 681 . 1 1 63 63 GLU HB2 H 1 1.903 0.02 . 2 . . . . . . . . 6717 1 682 . 1 1 63 63 GLU HB3 H 1 2.059 0.02 . 2 . . . . . . . . 6717 1 683 . 1 1 63 63 GLU HG2 H 1 2.238 0.02 . 2 . . . . . . . . 6717 1 684 . 1 1 63 63 GLU HG3 H 1 2.187 0.02 . 2 . . . . . . . . 6717 1 685 . 1 1 63 63 GLU C C 13 178.364 0.1 . 1 . . . . . . . . 6717 1 686 . 1 1 63 63 GLU CA C 13 59.334 0.1 . 1 . . . . . . . . 6717 1 687 . 1 1 63 63 GLU CB C 13 30.403 0.1 . 1 . . . . . . . . 6717 1 688 . 1 1 63 63 GLU CG C 13 37.696 0.1 . 1 . . . . . . . . 6717 1 689 . 1 1 63 63 GLU N N 15 118.103 0.1 . 1 . . . . . . . . 6717 1 690 . 1 1 64 64 ALA H H 1 7.176 0.02 . 1 . . . . . . . . 6717 1 691 . 1 1 64 64 ALA HA H 1 3.004 0.02 . 1 . . . . . . . . 6717 1 692 . 1 1 64 64 ALA HB1 H 1 1.472 0.02 . 1 . . . . . . . . 6717 1 693 . 1 1 64 64 ALA HB2 H 1 1.472 0.02 . 1 . . . . . . . . 6717 1 694 . 1 1 64 64 ALA HB3 H 1 1.472 0.02 . 1 . . . . . . . . 6717 1 695 . 1 1 64 64 ALA C C 13 178.668 0.1 . 1 . . . . . . . . 6717 1 696 . 1 1 64 64 ALA CA C 13 54.592 0.1 . 1 . . . . . . . . 6717 1 697 . 1 1 64 64 ALA CB C 13 19.278 0.1 . 1 . . . . . . . . 6717 1 698 . 1 1 64 64 ALA N N 15 121.625 0.1 . 1 . . . . . . . . 6717 1 699 . 1 1 65 65 MET H H 1 8.650 0.02 . 1 . . . . . . . . 6717 1 700 . 1 1 65 65 MET HA H 1 4.050 0.02 . 1 . . . . . . . . 6717 1 701 . 1 1 65 65 MET HB2 H 1 1.973 0.02 . 2 . . . . . . . . 6717 1 702 . 1 1 65 65 MET HB3 H 1 1.867 0.02 . 2 . . . . . . . . 6717 1 703 . 1 1 65 65 MET HG2 H 1 2.106 0.02 . 2 . . . . . . . . 6717 1 704 . 1 1 65 65 MET HG3 H 1 2.295 0.02 . 2 . . . . . . . . 6717 1 705 . 1 1 65 65 MET CA C 13 58.204 0.1 . 1 . . . . . . . . 6717 1 706 . 1 1 65 65 MET CB C 13 31.682 0.1 . 1 . . . . . . . . 6717 1 707 . 1 1 65 65 MET CG C 13 32.260 0.1 . 1 . . . . . . . . 6717 1 708 . 1 1 65 65 MET N N 15 115.683 0.1 . 1 . . . . . . . . 6717 1 709 . 1 1 65 65 MET CE C 13 16.59 0.1 . 1 . . . . . . . . 6717 1 710 . 1 1 65 65 MET HE1 H 1 1.834 0.02 . 1 . . . . . . . . 6717 1 711 . 1 1 65 65 MET HE2 H 1 1.834 0.02 . 1 . . . . . . . . 6717 1 712 . 1 1 65 65 MET HE3 H 1 1.834 0.02 . 1 . . . . . . . . 6717 1 713 . 1 1 65 65 MET C C 13 179.74 0.1 . 1 . . . . . . . . 6717 1 714 . 1 1 66 66 ARG H H 1 7.564 0.02 . 1 . . . . . . . . 6717 1 715 . 1 1 66 66 ARG HA H 1 4.078 0.02 . 1 . . . . . . . . 6717 1 716 . 1 1 66 66 ARG HB2 H 1 1.866 0.02 . 1 . . . . . . . . 6717 1 717 . 1 1 66 66 ARG HB3 H 1 1.866 0.02 . 1 . . . . . . . . 6717 1 718 . 1 1 66 66 ARG HG2 H 1 1.770 0.02 . 2 . . . . . . . . 6717 1 719 . 1 1 66 66 ARG HG3 H 1 1.591 0.02 . 2 . . . . . . . . 6717 1 720 . 1 1 66 66 ARG HD2 H 1 3.181 0.02 . 1 . . . . . . . . 6717 1 721 . 1 1 66 66 ARG HD3 H 1 3.181 0.02 . 1 . . . . . . . . 6717 1 722 . 1 1 66 66 ARG C C 13 178.543 0.1 . 1 . . . . . . . . 6717 1 723 . 1 1 66 66 ARG CA C 13 59.625 0.1 . 1 . . . . . . . . 6717 1 724 . 1 1 66 66 ARG CB C 13 29.910 0.1 . 1 . . . . . . . . 6717 1 725 . 1 1 66 66 ARG CG C 13 27.782 0.1 . 1 . . . . . . . . 6717 1 726 . 1 1 66 66 ARG CD C 13 43.534 0.1 . 1 . . . . . . . . 6717 1 727 . 1 1 66 66 ARG N N 15 120.750 0.1 . 1 . . . . . . . . 6717 1 728 . 1 1 67 67 TRP CZ2 C 13 113.5 0.1 . 1 . . . . . . . . 6717 1 729 . 1 1 67 67 TRP HZ2 H 1 6.43 0.02 . 1 . . . . . . . . 6717 1 730 . 1 1 67 67 TRP CH2 C 13 124.1 0.1 . 1 . . . . . . . . 6717 1 731 . 1 1 67 67 TRP HH2 H 1 6.57 0.02 . 1 . . . . . . . . 6717 1 732 . 1 1 67 67 TRP CZ3 C 13 122.0 0.1 . 2 . . . . . . . . 6717 1 733 . 1 1 67 67 TRP HZ3 H 1 6.95 0.02 . 2 . . . . . . . . 6717 1 734 . 1 1 67 67 TRP CE3 C 13 121.9 0.1 . 2 . . . . . . . . 6717 1 735 . 1 1 67 67 TRP HE3 H 1 7.55 0.02 . 2 . . . . . . . . 6717 1 736 . 1 1 67 67 TRP H H 1 7.369 0.02 . 1 . . . . . . . . 6717 1 737 . 1 1 67 67 TRP HA H 1 4.527 0.02 . 1 . . . . . . . . 6717 1 738 . 1 1 67 67 TRP HB2 H 1 2.916 0.02 . 2 . . . . . . . . 6717 1 739 . 1 1 67 67 TRP HB3 H 1 2.786 0.02 . 2 . . . . . . . . 6717 1 740 . 1 1 67 67 TRP C C 13 176.446 0.1 . 1 . . . . . . . . 6717 1 741 . 1 1 67 67 TRP CA C 13 59.265 0.1 . 1 . . . . . . . . 6717 1 742 . 1 1 67 67 TRP CB C 13 30.195 0.1 . 1 . . . . . . . . 6717 1 743 . 1 1 67 67 TRP N N 15 121.31 0.1 . 1 . . . . . . . . 6717 1 744 . 1 1 67 67 TRP HE1 H 1 11.16 0.02 . 1 . . . . . . . . 6717 1 745 . 1 1 67 67 TRP NE1 N 15 130.2 0.1 . 1 . . . . . . . . 6717 1 746 . 1 1 67 67 TRP CD1 C 13 123.7 0.1 . 1 . . . . . . . . 6717 1 747 . 1 1 67 67 TRP HD1 H 1 7.15 0.02 . 1 . . . . . . . . 6717 1 748 . 1 1 68 68 GLU H H 1 8.880 0.02 . 1 . . . . . . . . 6717 1 749 . 1 1 68 68 GLU HA H 1 3.323 0.02 . 1 . . . . . . . . 6717 1 750 . 1 1 68 68 GLU HB2 H 1 2.357 0.02 . 2 . . . . . . . . 6717 1 751 . 1 1 68 68 GLU HB3 H 1 1.967 0.02 . 2 . . . . . . . . 6717 1 752 . 1 1 68 68 GLU HG2 H 1 1.97 0.02 . 2 . . . . . . . . 6717 1 753 . 1 1 68 68 GLU HG3 H 1 1.87 0.02 . 2 . . . . . . . . 6717 1 754 . 1 1 68 68 GLU C C 13 177.208 0.1 . 1 . . . . . . . . 6717 1 755 . 1 1 68 68 GLU CA C 13 60.273 0.1 . 1 . . . . . . . . 6717 1 756 . 1 1 68 68 GLU CB C 13 28.929 0.1 . 1 . . . . . . . . 6717 1 757 . 1 1 68 68 GLU CG C 13 35.276 0.1 . 1 . . . . . . . . 6717 1 758 . 1 1 68 68 GLU N N 15 119.589 0.1 . 1 . . . . . . . . 6717 1 759 . 1 1 69 69 TYR H H 1 7.718 0.02 . 1 . . . . . . . . 6717 1 760 . 1 1 69 69 TYR HA H 1 3.837 0.02 . 1 . . . . . . . . 6717 1 761 . 1 1 69 69 TYR HB2 H 1 3.153 0.02 . 1 . . . . . . . . 6717 1 762 . 1 1 69 69 TYR HB3 H 1 3.153 0.02 . 1 . . . . . . . . 6717 1 763 . 1 1 69 69 TYR C C 13 178.122 0.1 . 1 . . . . . . . . 6717 1 764 . 1 1 69 69 TYR CA C 13 62.201 0.1 . 1 . . . . . . . . 6717 1 765 . 1 1 69 69 TYR CB C 13 38.205 0.1 . 1 . . . . . . . . 6717 1 766 . 1 1 69 69 TYR N N 15 117.245 0.1 . 1 . . . . . . . . 6717 1 767 . 1 1 69 69 TYR CD1 C 13 133.3 0.1 . 1 . . . . . . . . 6717 1 768 . 1 1 69 69 TYR HD1 H 1 7.06 0.02 . 1 . . . . . . . . 6717 1 769 . 1 1 69 69 TYR CD2 C 13 133.3 0.1 . 1 . . . . . . . . 6717 1 770 . 1 1 69 69 TYR HD2 H 1 7.06 0.02 . 1 . . . . . . . . 6717 1 771 . 1 1 69 69 TYR CE1 C 13 118.1 0.1 . 1 . . . . . . . . 6717 1 772 . 1 1 69 69 TYR HE1 H 1 6.64 0.02 . 1 . . . . . . . . 6717 1 773 . 1 1 69 69 TYR CE2 C 13 118.1 0.1 . 1 . . . . . . . . 6717 1 774 . 1 1 69 69 TYR HE2 H 1 6.64 0.02 . 1 . . . . . . . . 6717 1 775 . 1 1 70 70 GLU H H 1 7.695 0.02 . 1 . . . . . . . . 6717 1 776 . 1 1 70 70 GLU HA H 1 3.842 0.02 . 1 . . . . . . . . 6717 1 777 . 1 1 70 70 GLU HB2 H 1 1.975 0.02 . 2 . . . . . . . . 6717 1 778 . 1 1 70 70 GLU HB3 H 1 1.747 0.02 . 2 . . . . . . . . 6717 1 779 . 1 1 70 70 GLU HG2 H 1 2.164 0.02 . 1 . . . . . . . . 6717 1 780 . 1 1 70 70 GLU HG3 H 1 2.164 0.02 . 1 . . . . . . . . 6717 1 781 . 1 1 70 70 GLU C C 13 179.294 0.1 . 1 . . . . . . . . 6717 1 782 . 1 1 70 70 GLU CA C 13 59.243 0.1 . 1 . . . . . . . . 6717 1 783 . 1 1 70 70 GLU CB C 13 29.139 0.1 . 1 . . . . . . . . 6717 1 784 . 1 1 70 70 GLU CG C 13 35.611 0.1 . 1 . . . . . . . . 6717 1 785 . 1 1 70 70 GLU N N 15 120.162 0.1 . 1 . . . . . . . . 6717 1 786 . 1 1 71 71 VAL H H 1 8.293 0.02 . 1 . . . . . . . . 6717 1 787 . 1 1 71 71 VAL HA H 1 3.009 0.02 . 1 . . . . . . . . 6717 1 788 . 1 1 71 71 VAL HB H 1 1.344 0.02 . 1 . . . . . . . . 6717 1 789 . 1 1 71 71 VAL HG21 H 1 -0.505 0.02 . 1 . . . . . . . . 6717 1 790 . 1 1 71 71 VAL HG22 H 1 -0.505 0.02 . 1 . . . . . . . . 6717 1 791 . 1 1 71 71 VAL HG23 H 1 -0.505 0.02 . 1 . . . . . . . . 6717 1 792 . 1 1 71 71 VAL HG11 H 1 0.558 0.02 . 1 . . . . . . . . 6717 1 793 . 1 1 71 71 VAL HG12 H 1 0.558 0.02 . 1 . . . . . . . . 6717 1 794 . 1 1 71 71 VAL HG13 H 1 0.558 0.02 . 1 . . . . . . . . 6717 1 795 . 1 1 71 71 VAL C C 13 178.666 0.1 . 1 . . . . . . . . 6717 1 796 . 1 1 71 71 VAL CA C 13 66.132 0.1 . 1 . . . . . . . . 6717 1 797 . 1 1 71 71 VAL CB C 13 31.476 0.1 . 1 . . . . . . . . 6717 1 798 . 1 1 71 71 VAL CG2 C 13 22.163 0.1 . 1 . . . . . . . . 6717 1 799 . 1 1 71 71 VAL CG1 C 13 22.416 0.1 . 1 . . . . . . . . 6717 1 800 . 1 1 71 71 VAL N N 15 118.683 0.1 . 1 . . . . . . . . 6717 1 801 . 1 1 72 72 LYS H H 1 8.245 0.02 . 1 . . . . . . . . 6717 1 802 . 1 1 72 72 LYS HA H 1 3.671 0.02 . 1 . . . . . . . . 6717 1 803 . 1 1 72 72 LYS HB2 H 1 1.408 0.02 . 2 . . . . . . . . 6717 1 804 . 1 1 72 72 LYS HB3 H 1 1.658 0.02 . 2 . . . . . . . . 6717 1 805 . 1 1 72 72 LYS HG2 H 1 1.077 0.02 . 1 . . . . . . . . 6717 1 806 . 1 1 72 72 LYS HG3 H 1 1.077 0.02 . 1 . . . . . . . . 6717 1 807 . 1 1 72 72 LYS HD2 H 1 1.429 0.02 . 1 . . . . . . . . 6717 1 808 . 1 1 72 72 LYS HD3 H 1 1.429 0.02 . 1 . . . . . . . . 6717 1 809 . 1 1 72 72 LYS HE2 H 1 2.714 0.02 . 1 . . . . . . . . 6717 1 810 . 1 1 72 72 LYS HE3 H 1 2.714 0.02 . 1 . . . . . . . . 6717 1 811 . 1 1 72 72 LYS C C 13 178.031 0.1 . 1 . . . . . . . . 6717 1 812 . 1 1 72 72 LYS CA C 13 59.424 0.1 . 1 . . . . . . . . 6717 1 813 . 1 1 72 72 LYS CB C 13 32.261 0.1 . 1 . . . . . . . . 6717 1 814 . 1 1 72 72 LYS CG C 13 25.146 0.1 . 1 . . . . . . . . 6717 1 815 . 1 1 72 72 LYS CD C 13 29.607 0.1 . 1 . . . . . . . . 6717 1 816 . 1 1 72 72 LYS CE C 13 41.958 0.1 . 1 . . . . . . . . 6717 1 817 . 1 1 72 72 LYS N N 15 117.535 0.1 . 1 . . . . . . . . 6717 1 818 . 1 1 73 73 HIS H H 1 7.005 0.02 . 1 . . . . . . . . 6717 1 819 . 1 1 73 73 HIS HA H 1 4.298 0.02 . 1 . . . . . . . . 6717 1 820 . 1 1 73 73 HIS HB2 H 1 3.334 0.02 . 2 . . . . . . . . 6717 1 821 . 1 1 73 73 HIS HB3 H 1 2.709 0.02 . 2 . . . . . . . . 6717 1 822 . 1 1 73 73 HIS C C 13 174.484 0.1 . 1 . . . . . . . . 6717 1 823 . 1 1 73 73 HIS CA C 13 57.379 0.1 . 1 . . . . . . . . 6717 1 824 . 1 1 73 73 HIS CB C 13 28.844 0.1 . 1 . . . . . . . . 6717 1 825 . 1 1 73 73 HIS N N 15 113.757 0.1 . 1 . . . . . . . . 6717 1 826 . 1 1 73 73 HIS CE1 C 13 136.4 0.1 . 1 . . . . . . . . 6717 1 827 . 1 1 73 73 HIS HE1 H 1 7.688 0.02 . 1 . . . . . . . . 6717 1 828 . 1 1 73 73 HIS CD2 C 13 120.8 0.1 . 1 . . . . . . . . 6717 1 829 . 1 1 73 73 HIS HD2 H 1 6.83 0.02 . 1 . . . . . . . . 6717 1 830 . 1 1 74 74 LEU H H 1 7.294 0.02 . 1 . . . . . . . . 6717 1 831 . 1 1 74 74 LEU HA H 1 4.395 0.02 . 1 . . . . . . . . 6717 1 832 . 1 1 74 74 LEU HB2 H 1 1.445 0.02 . 2 . . . . . . . . 6717 1 833 . 1 1 74 74 LEU HB3 H 1 1.928 0.02 . 2 . . . . . . . . 6717 1 834 . 1 1 74 74 LEU HG H 1 2.118 0.02 . 1 . . . . . . . . 6717 1 835 . 1 1 74 74 LEU HD11 H 1 0.731 0.02 . 1 . . . . . . . . 6717 1 836 . 1 1 74 74 LEU HD12 H 1 0.731 0.02 . 1 . . . . . . . . 6717 1 837 . 1 1 74 74 LEU HD13 H 1 0.731 0.02 . 1 . . . . . . . . 6717 1 838 . 1 1 74 74 LEU HD21 H 1 0.835 0.02 . 1 . . . . . . . . 6717 1 839 . 1 1 74 74 LEU HD22 H 1 0.835 0.02 . 1 . . . . . . . . 6717 1 840 . 1 1 74 74 LEU HD23 H 1 0.835 0.02 . 1 . . . . . . . . 6717 1 841 . 1 1 74 74 LEU C C 13 178.120 0.1 . 1 . . . . . . . . 6717 1 842 . 1 1 74 74 LEU CA C 13 54.538 0.1 . 1 . . . . . . . . 6717 1 843 . 1 1 74 74 LEU CB C 13 43.059 0.1 . 1 . . . . . . . . 6717 1 844 . 1 1 74 74 LEU CG C 13 25.777 0.1 . 1 . . . . . . . . 6717 1 845 . 1 1 74 74 LEU CD1 C 13 26.644 0.1 . 1 . . . . . . . . 6717 1 846 . 1 1 74 74 LEU CD2 C 13 22.228 0.1 . 1 . . . . . . . . 6717 1 847 . 1 1 74 74 LEU N N 15 121.569 0.1 . 1 . . . . . . . . 6717 1 848 . 1 1 75 75 SER H H 1 8.355 0.02 . 1 . . . . . . . . 6717 1 849 . 1 1 75 75 SER HA H 1 4.358 0.02 . 1 . . . . . . . . 6717 1 850 . 1 1 75 75 SER HB2 H 1 4.089 0.02 . 1 . . . . . . . . 6717 1 851 . 1 1 75 75 SER HB3 H 1 4.089 0.02 . 1 . . . . . . . . 6717 1 852 . 1 1 75 75 SER C C 13 174.168 0.1 . 1 . . . . . . . . 6717 1 853 . 1 1 75 75 SER CA C 13 57.323 0.1 . 1 . . . . . . . . 6717 1 854 . 1 1 75 75 SER CB C 13 64.349 0.1 . 1 . . . . . . . . 6717 1 855 . 1 1 75 75 SER N N 15 118.374 0.1 . 1 . . . . . . . . 6717 1 856 . 1 1 76 76 ARG H H 1 8.865 0.02 . 1 . . . . . . . . 6717 1 857 . 1 1 76 76 ARG HA H 1 3.868 0.02 . 1 . . . . . . . . 6717 1 858 . 1 1 76 76 ARG HB2 H 1 2.03 0.02 . 2 . . . . . . . . 6717 1 859 . 1 1 76 76 ARG HB3 H 1 1.80 0.02 . 2 . . . . . . . . 6717 1 860 . 1 1 76 76 ARG HG2 H 1 1.48 0.02 . 2 . . . . . . . . 6717 1 861 . 1 1 76 76 ARG HG3 H 1 1.18 0.02 . 2 . . . . . . . . 6717 1 862 . 1 1 76 76 ARG HD2 H 1 2.74 0.02 . 1 . . . . . . . . 6717 1 863 . 1 1 76 76 ARG HD3 H 1 2.74 0.02 . 1 . . . . . . . . 6717 1 864 . 1 1 76 76 ARG C C 13 177.899 0.1 . 1 . . . . . . . . 6717 1 865 . 1 1 76 76 ARG CA C 13 59.278 0.1 . 1 . . . . . . . . 6717 1 866 . 1 1 76 76 ARG CB C 13 28.7 0.1 . 1 . . . . . . . . 6717 1 867 . 1 1 76 76 ARG CG C 13 27.6 0.1 . 1 . . . . . . . . 6717 1 868 . 1 1 76 76 ARG CD C 13 41.5 0.1 . 1 . . . . . . . . 6717 1 869 . 1 1 76 76 ARG N N 15 123.085 0.1 . 1 . . . . . . . . 6717 1 870 . 1 1 77 77 ARG H H 1 8.492 0.02 . 1 . . . . . . . . 6717 1 871 . 1 1 77 77 ARG HA H 1 4.043 0.02 . 1 . . . . . . . . 6717 1 872 . 1 1 77 77 ARG HB2 H 1 1.870 0.02 . 2 . . . . . . . . 6717 1 873 . 1 1 77 77 ARG HB3 H 1 1.737 0.02 . 2 . . . . . . . . 6717 1 874 . 1 1 77 77 ARG HG2 H 1 1.654 0.02 . 1 . . . . . . . . 6717 1 875 . 1 1 77 77 ARG HG3 H 1 1.654 0.02 . 1 . . . . . . . . 6717 1 876 . 1 1 77 77 ARG HD2 H 1 3.245 0.02 . 1 . . . . . . . . 6717 1 877 . 1 1 77 77 ARG HD3 H 1 3.245 0.02 . 1 . . . . . . . . 6717 1 878 . 1 1 77 77 ARG C C 13 179.131 0.1 . 1 . . . . . . . . 6717 1 879 . 1 1 77 77 ARG CA C 13 59.061 0.1 . 1 . . . . . . . . 6717 1 880 . 1 1 77 77 ARG CB C 13 29.869 0.1 . 1 . . . . . . . . 6717 1 881 . 1 1 77 77 ARG CG C 13 27.135 0.1 . 1 . . . . . . . . 6717 1 882 . 1 1 77 77 ARG CD C 13 43.148 0.1 . 1 . . . . . . . . 6717 1 883 . 1 1 77 77 ARG N N 15 117.552 0.1 . 1 . . . . . . . . 6717 1 884 . 1 1 78 78 LYS H H 1 7.662 0.02 . 1 . . . . . . . . 6717 1 885 . 1 1 78 78 LYS HA H 1 4.236 0.02 . 1 . . . . . . . . 6717 1 886 . 1 1 78 78 LYS HB2 H 1 2.079 0.02 . 2 . . . . . . . . 6717 1 887 . 1 1 78 78 LYS HB3 H 1 1.870 0.02 . 2 . . . . . . . . 6717 1 888 . 1 1 78 78 LYS HG2 H 1 1.607 0.02 . 2 . . . . . . . . 6717 1 889 . 1 1 78 78 LYS HG3 H 1 1.444 0.02 . 2 . . . . . . . . 6717 1 890 . 1 1 78 78 LYS HD2 H 1 1.795 0.02 . 1 . . . . . . . . 6717 1 891 . 1 1 78 78 LYS HD3 H 1 1.795 0.02 . 1 . . . . . . . . 6717 1 892 . 1 1 78 78 LYS HE2 H 1 3.040 0.02 . 1 . . . . . . . . 6717 1 893 . 1 1 78 78 LYS HE3 H 1 3.040 0.02 . 1 . . . . . . . . 6717 1 894 . 1 1 78 78 LYS C C 13 180.363 0.1 . 1 . . . . . . . . 6717 1 895 . 1 1 78 78 LYS CA C 13 59.134 0.1 . 1 . . . . . . . . 6717 1 896 . 1 1 78 78 LYS CB C 13 32.738 0.1 . 1 . . . . . . . . 6717 1 897 . 1 1 78 78 LYS CG C 13 26.571 0.1 . 1 . . . . . . . . 6717 1 898 . 1 1 78 78 LYS CD C 13 29.386 0.1 . 1 . . . . . . . . 6717 1 899 . 1 1 78 78 LYS CE C 13 42.299 0.1 . 1 . . . . . . . . 6717 1 900 . 1 1 78 78 LYS N N 15 119.056 0.1 . 1 . . . . . . . . 6717 1 901 . 1 1 79 79 LYS H H 1 9.039 0.02 . 1 . . . . . . . . 6717 1 902 . 1 1 79 79 LYS HA H 1 4.045 0.02 . 1 . . . . . . . . 6717 1 903 . 1 1 79 79 LYS HB2 H 1 2.368 0.02 . 2 . . . . . . . . 6717 1 904 . 1 1 79 79 LYS HB3 H 1 1.965 0.02 . 2 . . . . . . . . 6717 1 905 . 1 1 79 79 LYS HG2 H 1 1.25 0.02 . 2 . . . . . . . . 6717 1 906 . 1 1 79 79 LYS HD2 H 1 1.82 0.02 . 2 . . . . . . . . 6717 1 907 . 1 1 79 79 LYS HD3 H 1 1.74 0.02 . 2 . . . . . . . . 6717 1 908 . 1 1 79 79 LYS HE2 H 1 3.22 0.02 . 2 . . . . . . . . 6717 1 909 . 1 1 79 79 LYS HE3 H 1 3.11 0.02 . 2 . . . . . . . . 6717 1 910 . 1 1 79 79 LYS C C 13 178.620 0.1 . 1 . . . . . . . . 6717 1 911 . 1 1 79 79 LYS CA C 13 61.406 0.1 . 1 . . . . . . . . 6717 1 912 . 1 1 79 79 LYS CB C 13 34.809 0.1 . 1 . . . . . . . . 6717 1 913 . 1 1 79 79 LYS CD C 13 31.8 0.1 . 1 . . . . . . . . 6717 1 914 . 1 1 79 79 LYS CE C 13 42.3 0.1 . 1 . . . . . . . . 6717 1 915 . 1 1 79 79 LYS N N 15 122.450 0.1 . 1 . . . . . . . . 6717 1 916 . 1 1 80 80 GLU H H 1 8.509 0.02 . 1 . . . . . . . . 6717 1 917 . 1 1 80 80 GLU HA H 1 4.189 0.02 . 1 . . . . . . . . 6717 1 918 . 1 1 80 80 GLU HB2 H 1 2.289 0.02 . 2 . . . . . . . . 6717 1 919 . 1 1 80 80 GLU HB3 H 1 2.089 0.02 . 2 . . . . . . . . 6717 1 920 . 1 1 80 80 GLU HG2 H 1 2.25 0.02 . 2 . . . . . . . . 6717 1 921 . 1 1 80 80 GLU HG3 H 1 2.16 0.02 . 2 . . . . . . . . 6717 1 922 . 1 1 80 80 GLU C C 13 180.018 0.1 . 1 . . . . . . . . 6717 1 923 . 1 1 80 80 GLU CA C 13 59.912 0.1 . 1 . . . . . . . . 6717 1 924 . 1 1 80 80 GLU CB C 13 29.054 0.1 . 1 . . . . . . . . 6717 1 925 . 1 1 80 80 GLU CG C 13 36.959 0.1 . 1 . . . . . . . . 6717 1 926 . 1 1 80 80 GLU N N 15 118.550 0.1 . 1 . . . . . . . . 6717 1 927 . 1 1 81 81 GLN H H 1 7.910 0.02 . 1 . . . . . . . . 6717 1 928 . 1 1 81 81 GLN HA H 1 4.186 0.02 . 1 . . . . . . . . 6717 1 929 . 1 1 81 81 GLN HB2 H 1 2.248 0.02 . 1 . . . . . . . . 6717 1 930 . 1 1 81 81 GLN HB3 H 1 2.248 0.02 . 1 . . . . . . . . 6717 1 931 . 1 1 81 81 GLN HG2 H 1 2.442 0.02 . 2 . . . . . . . . 6717 1 932 . 1 1 81 81 GLN HG3 H 1 2.634 0.02 . 2 . . . . . . . . 6717 1 933 . 1 1 81 81 GLN HE21 H 1 7.503 0.02 . 1 . . . . . . . . 6717 1 934 . 1 1 81 81 GLN HE22 H 1 6.872 0.02 . 1 . . . . . . . . 6717 1 935 . 1 1 81 81 GLN C C 13 178.226 0.1 . 1 . . . . . . . . 6717 1 936 . 1 1 81 81 GLN CA C 13 58.927 0.1 . 1 . . . . . . . . 6717 1 937 . 1 1 81 81 GLN CB C 13 28.731 0.1 . 1 . . . . . . . . 6717 1 938 . 1 1 81 81 GLN CG C 13 34.145 0.1 . 1 . . . . . . . . 6717 1 939 . 1 1 81 81 GLN N N 15 119.617 0.1 . 1 . . . . . . . . 6717 1 940 . 1 1 81 81 GLN NE2 N 15 111.42 0.1 . 1 . . . . . . . . 6717 1 941 . 1 1 82 82 LEU H H 1 8.034 0.02 . 1 . . . . . . . . 6717 1 942 . 1 1 82 82 LEU HA H 1 4.326 0.02 . 1 . . . . . . . . 6717 1 943 . 1 1 82 82 LEU HB2 H 1 2.176 0.02 . 2 . . . . . . . . 6717 1 944 . 1 1 82 82 LEU HB3 H 1 1.996 0.02 . 2 . . . . . . . . 6717 1 945 . 1 1 82 82 LEU HG H 1 1.968 0.02 . 1 . . . . . . . . 6717 1 946 . 1 1 82 82 LEU HD21 H 1 0.924 0.02 . 1 . . . . . . . . 6717 1 947 . 1 1 82 82 LEU HD22 H 1 0.924 0.02 . 1 . . . . . . . . 6717 1 948 . 1 1 82 82 LEU HD23 H 1 0.924 0.02 . 1 . . . . . . . . 6717 1 949 . 1 1 82 82 LEU HD11 H 1 1.080 0.02 . 1 . . . . . . . . 6717 1 950 . 1 1 82 82 LEU HD12 H 1 1.080 0.02 . 1 . . . . . . . . 6717 1 951 . 1 1 82 82 LEU HD13 H 1 1.080 0.02 . 1 . . . . . . . . 6717 1 952 . 1 1 82 82 LEU C C 13 179.689 0.1 . 1 . . . . . . . . 6717 1 953 . 1 1 82 82 LEU CA C 13 58.189 0.1 . 1 . . . . . . . . 6717 1 954 . 1 1 82 82 LEU CB C 13 42.581 0.1 . 1 . . . . . . . . 6717 1 955 . 1 1 82 82 LEU CG C 13 27.732 0.1 . 1 . . . . . . . . 6717 1 956 . 1 1 82 82 LEU CD2 C 13 26.282 0.1 . 1 . . . . . . . . 6717 1 957 . 1 1 82 82 LEU CD1 C 13 24.769 0.1 . 1 . . . . . . . . 6717 1 958 . 1 1 82 82 LEU N N 15 121.096 0.1 . 1 . . . . . . . . 6717 1 959 . 1 1 83 83 VAL H H 1 8.344 0.02 . 1 . . . . . . . . 6717 1 960 . 1 1 83 83 VAL HA H 1 3.844 0.02 . 1 . . . . . . . . 6717 1 961 . 1 1 83 83 VAL HB H 1 2.392 0.02 . 1 . . . . . . . . 6717 1 962 . 1 1 83 83 VAL HG21 H 1 1.144 0.02 . 1 . . . . . . . . 6717 1 963 . 1 1 83 83 VAL HG22 H 1 1.144 0.02 . 1 . . . . . . . . 6717 1 964 . 1 1 83 83 VAL HG23 H 1 1.144 0.02 . 1 . . . . . . . . 6717 1 965 . 1 1 83 83 VAL HG11 H 1 0.955 0.02 . 1 . . . . . . . . 6717 1 966 . 1 1 83 83 VAL HG12 H 1 0.955 0.02 . 1 . . . . . . . . 6717 1 967 . 1 1 83 83 VAL HG13 H 1 0.955 0.02 . 1 . . . . . . . . 6717 1 968 . 1 1 83 83 VAL C C 13 178.376 0.1 . 1 . . . . . . . . 6717 1 969 . 1 1 83 83 VAL CA C 13 66.09 0.1 . 1 . . . . . . . . 6717 1 970 . 1 1 83 83 VAL CB C 13 32.209 0.1 . 1 . . . . . . . . 6717 1 971 . 1 1 83 83 VAL CG2 C 13 23.203 0.1 . 1 . . . . . . . . 6717 1 972 . 1 1 83 83 VAL CG1 C 13 21.612 0.1 . 1 . . . . . . . . 6717 1 973 . 1 1 83 83 VAL N N 15 117.326 0.1 . 1 . . . . . . . . 6717 1 974 . 1 1 84 84 SER H H 1 8.290 0.02 . 1 . . . . . . . . 6717 1 975 . 1 1 84 84 SER HA H 1 4.381 0.02 . 1 . . . . . . . . 6717 1 976 . 1 1 84 84 SER HB2 H 1 4.113 0.02 . 1 . . . . . . . . 6717 1 977 . 1 1 84 84 SER HB3 H 1 4.113 0.02 . 1 . . . . . . . . 6717 1 978 . 1 1 84 84 SER C C 13 175.849 0.1 . 1 . . . . . . . . 6717 1 979 . 1 1 84 84 SER CA C 13 61.067 0.1 . 1 . . . . . . . . 6717 1 980 . 1 1 84 84 SER CB C 13 63.288 0.1 . 1 . . . . . . . . 6717 1 981 . 1 1 84 84 SER N N 15 116.639 0.1 . 1 . . . . . . . . 6717 1 982 . 1 1 85 85 LEU H H 1 7.808 0.02 . 1 . . . . . . . . 6717 1 983 . 1 1 85 85 LEU HA H 1 4.381 0.02 . 1 . . . . . . . . 6717 1 984 . 1 1 85 85 LEU HB2 H 1 1.965 0.02 . 2 . . . . . . . . 6717 1 985 . 1 1 85 85 LEU HB3 H 1 1.732 0.02 . 2 . . . . . . . . 6717 1 986 . 1 1 85 85 LEU HG H 1 1.933 0.02 . 1 . . . . . . . . 6717 1 987 . 1 1 85 85 LEU HD11 H 1 1.018 0.02 . 1 . . . . . . . . 6717 1 988 . 1 1 85 85 LEU HD12 H 1 1.018 0.02 . 1 . . . . . . . . 6717 1 989 . 1 1 85 85 LEU HD13 H 1 1.018 0.02 . 1 . . . . . . . . 6717 1 990 . 1 1 85 85 LEU HD21 H 1 0.956 0.02 . 1 . . . . . . . . 6717 1 991 . 1 1 85 85 LEU HD22 H 1 0.956 0.02 . 1 . . . . . . . . 6717 1 992 . 1 1 85 85 LEU HD23 H 1 0.956 0.02 . 1 . . . . . . . . 6717 1 993 . 1 1 85 85 LEU C C 13 177.879 0.1 . 1 . . . . . . . . 6717 1 994 . 1 1 85 85 LEU CA C 13 55.965 0.1 . 1 . . . . . . . . 6717 1 995 . 1 1 85 85 LEU CB C 13 42.096 0.1 . 1 . . . . . . . . 6717 1 996 . 1 1 85 85 LEU CG C 13 27.009 0.1 . 1 . . . . . . . . 6717 1 997 . 1 1 85 85 LEU CD1 C 13 25.388 0.1 . 1 . . . . . . . . 6717 1 998 . 1 1 85 85 LEU CD2 C 13 23.185 0.1 . 1 . . . . . . . . 6717 1 999 . 1 1 85 85 LEU N N 15 121.252 0.1 . 1 . . . . . . . . 6717 1 1000 . 1 1 86 86 LYS H H 1 7.932 0.02 . 1 . . . . . . . . 6717 1 1001 . 1 1 86 86 LYS HA H 1 4.331 0.02 . 1 . . . . . . . . 6717 1 1002 . 1 1 86 86 LYS HB2 H 1 2.008 0.02 . 1 . . . . . . . . 6717 1 1003 . 1 1 86 86 LYS HB3 H 1 2.008 0.02 . 1 . . . . . . . . 6717 1 1004 . 1 1 86 86 LYS HG2 H 1 1.497 0.02 . 1 . . . . . . . . 6717 1 1005 . 1 1 86 86 LYS HG3 H 1 1.497 0.02 . 1 . . . . . . . . 6717 1 1006 . 1 1 86 86 LYS HD2 H 1 1.586 0.02 . 1 . . . . . . . . 6717 1 1007 . 1 1 86 86 LYS HD3 H 1 1.586 0.02 . 1 . . . . . . . . 6717 1 1008 . 1 1 86 86 LYS HE2 H 1 2.697 0.02 . 1 . . . . . . . . 6717 1 1009 . 1 1 86 86 LYS HE3 H 1 2.697 0.02 . 1 . . . . . . . . 6717 1 1010 . 1 1 86 86 LYS C C 13 177.190 0.1 . 1 . . . . . . . . 6717 1 1011 . 1 1 86 86 LYS CA C 13 57.035 0.1 . 1 . . . . . . . . 6717 1 1012 . 1 1 86 86 LYS CB C 13 32.356 0.1 . 1 . . . . . . . . 6717 1 1013 . 1 1 86 86 LYS CG C 13 24.775 0.1 . 1 . . . . . . . . 6717 1 1014 . 1 1 86 86 LYS CD C 13 29.087 0.1 . 1 . . . . . . . . 6717 1 1015 . 1 1 86 86 LYS CE C 13 42.078 0.1 . 1 . . . . . . . . 6717 1 1016 . 1 1 86 86 LYS N N 15 120.081 0.1 . 1 . . . . . . . . 6717 1 1017 . 1 1 87 87 GLY H H 1 8.422 0.02 . 1 . . . . . . . . 6717 1 1018 . 1 1 87 87 GLY HA2 H 1 4.083 0.02 . 1 . . . . . . . . 6717 1 1019 . 1 1 87 87 GLY HA3 H 1 4.083 0.02 . 1 . . . . . . . . 6717 1 1020 . 1 1 87 87 GLY C C 13 174.282 0.1 . 1 . . . . . . . . 6717 1 1021 . 1 1 87 87 GLY CA C 13 45.186 0.1 . 1 . . . . . . . . 6717 1 1022 . 1 1 87 87 GLY N N 15 108.579 0.1 . 1 . . . . . . . . 6717 1 1023 . 1 1 88 88 GLY H H 1 8.165 0.02 . 1 . . . . . . . . 6717 1 1024 . 1 1 88 88 GLY HA2 H 1 4.133 0.02 . 1 . . . . . . . . 6717 1 1025 . 1 1 88 88 GLY HA3 H 1 4.133 0.02 . 1 . . . . . . . . 6717 1 1026 . 1 1 88 88 GLY C C 13 172.087 0.1 . 1 . . . . . . . . 6717 1 1027 . 1 1 88 88 GLY CA C 13 44.886 0.1 . 1 . . . . . . . . 6717 1 1028 . 1 1 88 88 GLY N N 15 108.392 0.1 . 1 . . . . . . . . 6717 1 1029 . 1 1 89 89 PRO HA H 1 4.173 0.02 . 1 . . . . . . . . 6717 1 1030 . 1 1 89 89 PRO HB2 H 1 1.456 0.02 . 2 . . . . . . . . 6717 1 1031 . 1 1 89 89 PRO HB3 H 1 1.880 0.02 . 2 . . . . . . . . 6717 1 1032 . 1 1 89 89 PRO HG2 H 1 1.687 0.02 . 2 . . . . . . . . 6717 1 1033 . 1 1 89 89 PRO HG3 H 1 1.627 0.02 . 2 . . . . . . . . 6717 1 1034 . 1 1 89 89 PRO HD2 H 1 3.248 0.02 . 2 . . . . . . . . 6717 1 1035 . 1 1 89 89 PRO HD3 H 1 3.463 0.02 . 2 . . . . . . . . 6717 1 1036 . 1 1 89 89 PRO C C 13 176.791 0.1 . 1 . . . . . . . . 6717 1 1037 . 1 1 89 89 PRO CA C 13 63.534 0.1 . 1 . . . . . . . . 6717 1 1038 . 1 1 89 89 PRO CB C 13 31.698 0.1 . 1 . . . . . . . . 6717 1 1039 . 1 1 89 89 PRO CG C 13 26.974 0.1 . 1 . . . . . . . . 6717 1 1040 . 1 1 89 89 PRO CD C 13 49.554 0.1 . 1 . . . . . . . . 6717 1 1041 . 1 1 90 90 TYR H H 1 8.197 0.02 . 1 . . . . . . . . 6717 1 1042 . 1 1 90 90 TYR HA H 1 4.622 0.02 . 1 . . . . . . . . 6717 1 1043 . 1 1 90 90 TYR HB2 H 1 3.138 0.02 . 2 . . . . . . . . 6717 1 1044 . 1 1 90 90 TYR HB3 H 1 2.932 0.02 . 2 . . . . . . . . 6717 1 1045 . 1 1 90 90 TYR C C 13 175.932 0.1 . 1 . . . . . . . . 6717 1 1046 . 1 1 90 90 TYR CA C 13 57.472 0.1 . 1 . . . . . . . . 6717 1 1047 . 1 1 90 90 TYR CB C 13 38.255 0.1 . 1 . . . . . . . . 6717 1 1048 . 1 1 90 90 TYR N N 15 118.861 0.1 . 1 . . . . . . . . 6717 1 1049 . 1 1 90 90 TYR CD1 C 13 133.2 0.1 . 1 . . . . . . . . 6717 1 1050 . 1 1 90 90 TYR HD1 H 1 7.05 0.02 . 1 . . . . . . . . 6717 1 1051 . 1 1 90 90 TYR CD2 C 13 133.2 0.1 . 1 . . . . . . . . 6717 1 1052 . 1 1 90 90 TYR HD2 H 1 7.05 0.02 . 1 . . . . . . . . 6717 1 1053 . 1 1 90 90 TYR CE1 C 13 118.1 0.1 . 1 . . . . . . . . 6717 1 1054 . 1 1 90 90 TYR HE1 H 1 6.79 0.02 . 1 . . . . . . . . 6717 1 1055 . 1 1 90 90 TYR CE2 C 13 118.1 0.1 . 1 . . . . . . . . 6717 1 1056 . 1 1 90 90 TYR HE2 H 1 6.79 0.02 . 1 . . . . . . . . 6717 1 1057 . 1 1 91 91 GLU H H 1 8.001 0.02 . 1 . . . . . . . . 6717 1 1058 . 1 1 91 91 GLU HA H 1 4.254 0.02 . 1 . . . . . . . . 6717 1 1059 . 1 1 91 91 GLU HB2 H 1 2.003 0.02 . 2 . . . . . . . . 6717 1 1060 . 1 1 91 91 GLU HB3 H 1 2.019 0.02 . 2 . . . . . . . . 6717 1 1061 . 1 1 91 91 GLU HG2 H 1 2.264 0.02 . 1 . . . . . . . . 6717 1 1062 . 1 1 91 91 GLU HG3 H 1 2.264 0.02 . 1 . . . . . . . . 6717 1 1063 . 1 1 91 91 GLU C C 13 176.038 0.1 . 1 . . . . . . . . 6717 1 1064 . 1 1 91 91 GLU CA C 13 56.793 0.1 . 1 . . . . . . . . 6717 1 1065 . 1 1 91 91 GLU CB C 13 30.503 0.1 . 1 . . . . . . . . 6717 1 1066 . 1 1 91 91 GLU CG C 13 36.260 0.1 . 1 . . . . . . . . 6717 1 1067 . 1 1 91 91 GLU N N 15 121.954 0.1 . 1 . . . . . . . . 6717 1 1068 . 1 1 92 92 ASN H H 1 8.564 0.02 . 1 . . . . . . . . 6717 1 1069 . 1 1 92 92 ASN HA H 1 4.776 0.02 . 1 . . . . . . . . 6717 1 1070 . 1 1 92 92 ASN HB2 H 1 2.902 0.02 . 2 . . . . . . . . 6717 1 1071 . 1 1 92 92 ASN HB3 H 1 2.817 0.02 . 2 . . . . . . . . 6717 1 1072 . 1 1 92 92 ASN HD21 H 1 7.663 0.02 . 2 . . . . . . . . 6717 1 1073 . 1 1 92 92 ASN HD22 H 1 6.950 0.02 . 2 . . . . . . . . 6717 1 1074 . 1 1 92 92 ASN C C 13 175.857 0.1 . 1 . . . . . . . . 6717 1 1075 . 1 1 92 92 ASN CA C 13 53.444 0.1 . 1 . . . . . . . . 6717 1 1076 . 1 1 92 92 ASN CB C 13 38.791 0.1 . 1 . . . . . . . . 6717 1 1077 . 1 1 92 92 ASN N N 15 120.023 0.1 . 1 . . . . . . . . 6717 1 1078 . 1 1 92 92 ASN ND2 N 15 112.970 0.1 . 1 . . . . . . . . 6717 1 1079 . 1 1 93 93 THR H H 1 8.205 0.02 . 1 . . . . . . . . 6717 1 1080 . 1 1 93 93 THR HA H 1 4.365 0.02 . 1 . . . . . . . . 6717 1 1081 . 1 1 93 93 THR HB H 1 4.300 0.02 . 1 . . . . . . . . 6717 1 1082 . 1 1 93 93 THR HG21 H 1 1.219 0.02 . 1 . . . . . . . . 6717 1 1083 . 1 1 93 93 THR HG22 H 1 1.219 0.02 . 1 . . . . . . . . 6717 1 1084 . 1 1 93 93 THR HG23 H 1 1.219 0.02 . 1 . . . . . . . . 6717 1 1085 . 1 1 93 93 THR C C 13 174.990 0.1 . 1 . . . . . . . . 6717 1 1086 . 1 1 93 93 THR CA C 13 62.428 0.1 . 1 . . . . . . . . 6717 1 1087 . 1 1 93 93 THR CB C 13 69.599 0.1 . 1 . . . . . . . . 6717 1 1088 . 1 1 93 93 THR CG2 C 13 21.844 0.1 . 1 . . . . . . . . 6717 1 1089 . 1 1 93 93 THR N N 15 114.202 0.1 . 1 . . . . . . . . 6717 1 1090 . 1 1 94 94 THR H H 1 8.171 0.02 . 1 . . . . . . . . 6717 1 1091 . 1 1 94 94 THR HA H 1 4.318 0.02 . 1 . . . . . . . . 6717 1 1092 . 1 1 94 94 THR HB H 1 4.303 0.02 . 1 . . . . . . . . 6717 1 1093 . 1 1 94 94 THR HG21 H 1 1.202 0.02 . 1 . . . . . . . . 6717 1 1094 . 1 1 94 94 THR HG22 H 1 1.202 0.02 . 1 . . . . . . . . 6717 1 1095 . 1 1 94 94 THR HG23 H 1 1.202 0.02 . 1 . . . . . . . . 6717 1 1096 . 1 1 94 94 THR C C 13 174.550 0.1 . 1 . . . . . . . . 6717 1 1097 . 1 1 94 94 THR CA C 13 62.588 0.1 . 1 . . . . . . . . 6717 1 1098 . 1 1 94 94 THR CB C 13 69.648 0.1 . 1 . . . . . . . . 6717 1 1099 . 1 1 94 94 THR CG2 C 13 21.775 0.1 . 1 . . . . . . . . 6717 1 1100 . 1 1 94 94 THR N N 15 116.656 0.1 . 1 . . . . . . . . 6717 1 1101 . 1 1 95 95 LYS H H 1 8.287 0.02 . 1 . . . . . . . . 6717 1 1102 . 1 1 95 95 LYS HA H 1 4.329 0.02 . 1 . . . . . . . . 6717 1 1103 . 1 1 95 95 LYS HB2 H 1 1.768 0.02 . 2 . . . . . . . . 6717 1 1104 . 1 1 95 95 LYS HB3 H 1 1.854 0.02 . 2 . . . . . . . . 6717 1 1105 . 1 1 95 95 LYS HG2 H 1 1.436 0.02 . 1 . . . . . . . . 6717 1 1106 . 1 1 95 95 LYS HG3 H 1 1.436 0.02 . 1 . . . . . . . . 6717 1 1107 . 1 1 95 95 LYS HD2 H 1 1.692 0.02 . 1 . . . . . . . . 6717 1 1108 . 1 1 95 95 LYS HD3 H 1 1.692 0.02 . 1 . . . . . . . . 6717 1 1109 . 1 1 95 95 LYS HE2 H 1 3.006 0.02 . 1 . . . . . . . . 6717 1 1110 . 1 1 95 95 LYS HE3 H 1 3.006 0.02 . 1 . . . . . . . . 6717 1 1111 . 1 1 95 95 LYS C C 13 176.469 0.1 . 1 . . . . . . . . 6717 1 1112 . 1 1 95 95 LYS CA C 13 56.372 0.1 . 1 . . . . . . . . 6717 1 1113 . 1 1 95 95 LYS CB C 13 32.885 0.1 . 1 . . . . . . . . 6717 1 1114 . 1 1 95 95 LYS CG C 13 24.893 0.1 . 1 . . . . . . . . 6717 1 1115 . 1 1 95 95 LYS CD C 13 29.234 0.1 . 1 . . . . . . . . 6717 1 1116 . 1 1 95 95 LYS CE C 13 42.149 0.1 . 1 . . . . . . . . 6717 1 1117 . 1 1 95 95 LYS N N 15 123.952 0.1 . 1 . . . . . . . . 6717 1 1118 . 1 1 96 96 LEU C C 13 177.570 0.1 . 1 . . . . . . . . 6717 1 1119 . 1 1 96 96 LEU CA C 13 55.318 0.1 . 1 . . . . . . . . 6717 1 1120 . 1 1 96 96 LEU CB C 13 42.431 0.1 . 1 . . . . . . . . 6717 1 1121 . 1 1 96 96 LEU CG C 13 27.014 0.1 . 1 . . . . . . . . 6717 1 1122 . 1 1 96 96 LEU CD1 C 13 25.178 0.1 . 1 . . . . . . . . 6717 1 1123 . 1 1 96 96 LEU CD2 C 13 23.526 0.1 . 1 . . . . . . . . 6717 1 1124 . 1 1 96 96 LEU N N 15 123.581 0.1 . 1 . . . . . . . . 6717 1 1125 . 1 1 96 96 LEU H H 1 8.276 0.02 . 1 . . . . . . . . 6717 1 1126 . 1 1 96 96 LEU HA H 1 4.363 0.02 . 1 . . . . . . . . 6717 1 1127 . 1 1 96 96 LEU HB2 H 1 1.660 0.02 . 2 . . . . . . . . 6717 1 1128 . 1 1 96 96 LEU HB3 H 1 1.582 0.02 . 2 . . . . . . . . 6717 1 1129 . 1 1 96 96 LEU HG H 1 1.645 0.02 . 1 . . . . . . . . 6717 1 1130 . 1 1 96 96 LEU HD11 H 1 0.887 0.02 . 1 . . . . . . . . 6717 1 1131 . 1 1 96 96 LEU HD12 H 1 0.887 0.02 . 1 . . . . . . . . 6717 1 1132 . 1 1 96 96 LEU HD13 H 1 0.887 0.02 . 1 . . . . . . . . 6717 1 1133 . 1 1 96 96 LEU HD21 H 1 0.829 0.02 . 1 . . . . . . . . 6717 1 1134 . 1 1 96 96 LEU HD22 H 1 0.829 0.02 . 1 . . . . . . . . 6717 1 1135 . 1 1 96 96 LEU HD23 H 1 0.829 0.02 . 1 . . . . . . . . 6717 1 1136 . 1 1 97 97 SER H H 1 8.398 0.02 . 1 . . . . . . . . 6717 1 1137 . 1 1 97 97 SER HA H 1 4.482 0.02 . 1 . . . . . . . . 6717 1 1138 . 1 1 97 97 SER HB2 H 1 3.926 0.02 . 2 . . . . . . . . 6717 1 1139 . 1 1 97 97 SER HB3 H 1 3.877 0.02 . 2 . . . . . . . . 6717 1 1140 . 1 1 97 97 SER C C 13 175.050 0.1 . 1 . . . . . . . . 6717 1 1141 . 1 1 97 97 SER CA C 13 58.603 0.1 . 1 . . . . . . . . 6717 1 1142 . 1 1 97 97 SER CB C 13 63.681 0.1 . 1 . . . . . . . . 6717 1 1143 . 1 1 97 97 SER N N 15 116.693 0.1 . 1 . . . . . . . . 6717 1 1144 . 1 1 98 98 THR H H 1 8.203 0.02 . 1 . . . . . . . . 6717 1 1145 . 1 1 98 98 THR HA H 1 4.348 0.02 . 1 . . . . . . . . 6717 1 1146 . 1 1 98 98 THR HB H 1 4.306 0.02 . 1 . . . . . . . . 6717 1 1147 . 1 1 98 98 THR HG21 H 1 1.210 0.02 . 1 . . . . . . . . 6717 1 1148 . 1 1 98 98 THR HG22 H 1 1.210 0.02 . 1 . . . . . . . . 6717 1 1149 . 1 1 98 98 THR HG23 H 1 1.210 0.02 . 1 . . . . . . . . 6717 1 1150 . 1 1 98 98 THR C C 13 174.930 0.1 . 1 . . . . . . . . 6717 1 1151 . 1 1 98 98 THR CA C 13 62.212 0.1 . 1 . . . . . . . . 6717 1 1152 . 1 1 98 98 THR CB C 13 69.594 0.1 . 1 . . . . . . . . 6717 1 1153 . 1 1 98 98 THR CG2 C 13 21.762 0.1 . 1 . . . . . . . . 6717 1 1154 . 1 1 98 98 THR N N 15 115.695 0.1 . 1 . . . . . . . . 6717 1 1155 . 1 1 99 99 THR H H 1 8.127 0.02 . 1 . . . . . . . . 6717 1 1156 . 1 1 99 99 THR HA H 1 4.344 0.02 . 1 . . . . . . . . 6717 1 1157 . 1 1 99 99 THR HB H 1 4.239 0.02 . 1 . . . . . . . . 6717 1 1158 . 1 1 99 99 THR HG21 H 1 1.204 0.02 . 1 . . . . . . . . 6717 1 1159 . 1 1 99 99 THR HG22 H 1 1.204 0.02 . 1 . . . . . . . . 6717 1 1160 . 1 1 99 99 THR HG23 H 1 1.204 0.02 . 1 . . . . . . . . 6717 1 1161 . 1 1 99 99 THR C C 13 174.571 0.1 . 1 . . . . . . . . 6717 1 1162 . 1 1 99 99 THR CA C 13 62.346 0.1 . 1 . . . . . . . . 6717 1 1163 . 1 1 99 99 THR CB C 13 69.652 0.1 . 1 . . . . . . . . 6717 1 1164 . 1 1 99 99 THR CG2 C 13 21.815 0.1 . 1 . . . . . . . . 6717 1 1165 . 1 1 99 99 THR N N 15 116.419 0.1 . 1 . . . . . . . . 6717 1 1166 . 1 1 100 100 LEU H H 1 8.206 0.02 . 1 . . . . . . . . 6717 1 1167 . 1 1 100 100 LEU HA H 1 4.306 0.02 . 1 . . . . . . . . 6717 1 1168 . 1 1 100 100 LEU HB2 H 1 1.611 0.02 . 2 . . . . . . . . 6717 1 1169 . 1 1 100 100 LEU HB3 H 1 1.529 0.02 . 2 . . . . . . . . 6717 1 1170 . 1 1 100 100 LEU HG H 1 1.604 0.02 . 1 . . . . . . . . 6717 1 1171 . 1 1 100 100 LEU HD11 H 1 0.887 0.02 . 1 . . . . . . . . 6717 1 1172 . 1 1 100 100 LEU HD12 H 1 0.887 0.02 . 1 . . . . . . . . 6717 1 1173 . 1 1 100 100 LEU HD13 H 1 0.887 0.02 . 1 . . . . . . . . 6717 1 1174 . 1 1 100 100 LEU HD21 H 1 0.829 0.02 . 1 . . . . . . . . 6717 1 1175 . 1 1 100 100 LEU HD22 H 1 0.829 0.02 . 1 . . . . . . . . 6717 1 1176 . 1 1 100 100 LEU HD23 H 1 0.829 0.02 . 1 . . . . . . . . 6717 1 1177 . 1 1 100 100 LEU C C 13 177.253 0.1 . 1 . . . . . . . . 6717 1 1178 . 1 1 100 100 LEU CA C 13 55.407 0.1 . 1 . . . . . . . . 6717 1 1179 . 1 1 100 100 LEU CB C 13 42.299 0.1 . 1 . . . . . . . . 6717 1 1180 . 1 1 100 100 LEU CG C 13 27.074 0.1 . 1 . . . . . . . . 6717 1 1181 . 1 1 100 100 LEU CD1 C 13 25.160 0.1 . 1 . . . . . . . . 6717 1 1182 . 1 1 100 100 LEU CD2 C 13 23.561 0.1 . 1 . . . . . . . . 6717 1 1183 . 1 1 100 100 LEU N N 15 124.213 0.1 . 1 . . . . . . . . 6717 1 1184 . 1 1 101 101 GLU H H 1 8.277 0.02 . 1 . . . . . . . . 6717 1 1185 . 1 1 101 101 GLU HA H 1 4.183 0.02 . 1 . . . . . . . . 6717 1 1186 . 1 1 101 101 GLU HB2 H 1 1.896 0.02 . 1 . . . . . . . . 6717 1 1187 . 1 1 101 101 GLU HB3 H 1 1.896 0.02 . 1 . . . . . . . . 6717 1 1188 . 1 1 101 101 GLU HG2 H 1 2.215 0.02 . 2 . . . . . . . . 6717 1 1189 . 1 1 101 101 GLU HG3 H 1 2.156 0.02 . 2 . . . . . . . . 6717 1 1190 . 1 1 101 101 GLU C C 13 176.261 0.1 . 1 . . . . . . . . 6717 1 1191 . 1 1 101 101 GLU CA C 13 56.708 0.1 . 1 . . . . . . . . 6717 1 1192 . 1 1 101 101 GLU CB C 13 30.336 0.1 . 1 . . . . . . . . 6717 1 1193 . 1 1 101 101 GLU CG C 13 36.261 0.1 . 1 . . . . . . . . 6717 1 1194 . 1 1 101 101 GLU N N 15 121.310 0.1 . 1 . . . . . . . . 6717 1 1195 . 1 1 102 102 HIS HB2 H 1 3.041 0.02 . 1 . . . . . . . . 6717 1 1196 . 1 1 102 102 HIS HB3 H 1 3.041 0.02 . 1 . . . . . . . . 6717 1 1197 . 1 1 102 102 HIS H H 1 8.290 0.02 . 1 . . . . . . . . 6717 1 1198 . 1 1 102 102 HIS HA H 1 4.551 0.02 . 1 . . . . . . . . 6717 1 1199 . 1 1 102 102 HIS C C 13 174.920 0.1 . 1 . . . . . . . . 6717 1 1200 . 1 1 102 102 HIS CA C 13 56.188 0.1 . 1 . . . . . . . . 6717 1 1201 . 1 1 102 102 HIS CB C 13 30.375 0.1 . 1 . . . . . . . . 6717 1 1202 . 1 1 102 102 HIS N N 15 119.823 0.1 . 1 . . . . . . . . 6717 1 stop_ save_