data_6816 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6816 _Entry.Title ; Solution structure of the C-terminal RpoN domain of aquifex aeolicus SIGMA-54 shows similarity to SIGMA-70 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-09-09 _Entry.Accession_date 2005-09-29 _Entry.Last_release_date 2007-01-29 _Entry.Original_release_date 2007-01-29 _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 M. Doucleff . . . 6816 2 L. Malak . T. . 6816 3 J. Pelton . G. . 6816 4 D. Wemmer . E. . 6816 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6816 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 214 6816 '15N chemical shifts' 67 6816 '1H chemical shifts' 434 6816 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 . . 2007-01-29 2005-09-09 original author . 6816 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6816 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16210314 _Citation.Full_citation . _Citation.Title ; The C-terminal RpoN domain of sigma54 forms an unpredicted helix-turn-helix motif similar to domains of sigma70. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 280 _Citation.Journal_issue 50 _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 41530 _Citation.Page_last 41536 _Citation.Year 2005 _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 M. Doucleff . . . 6816 1 2 L. Malak . T. . 6816 1 3 J. Pelton . G. . 6816 1 4 D. Wemmer . E. . 6816 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'RNA polymerase' 6816 1 Sigma-54 6816 1 'sigma factors' 6816 1 'solution structure' 6816 1 transcription 6816 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Sigma-54 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Sigma-54 _Assembly.Entry_ID 6816 _Assembly.ID 1 _Assembly.Name 'RNA polymerase sigma factor RpoN' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _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 6816 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 'RNA polymerase sigma factor RpoN' 1 $Sigma-54 . . . native . . . . . 6816 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'RNA polymerase sigma factor RpoN' abbreviation 6816 1 'RNA polymerase sigma factor RpoN' system 6816 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Sigma-54 _Entity.Sf_category entity _Entity.Sf_framecode Sigma-54 _Entity.Entry_ID 6816 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'RNA polymerase sigma factor RpoN' _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 ; TYSLRTFFVRESAEGLTQGE LMKLIKEIVENEDKRKPYSD QEIANILKEKGFKVARRTVA KYREMLGIPSSRERRI ; _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 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _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 BMRB 15083 . RNA_POLYMERASE_SIGMA_FACTOR_RPON . . . . . 80.26 63 100.00 100.00 4.36e-34 . . . . 6816 1 2 no PDB 2AHQ . "Solution Structure Of The C-Terminal Rpon Domain Of Sigma- 54 From Aquifex Aeolicus" . . . . . 100.00 76 100.00 100.00 1.28e-45 . . . . 6816 1 3 no PDB 2O8K . "Nmr Structure Of The Sigma-54 Rpon Domain Bound To The-24 Promoter Element" . . . . . 80.26 63 100.00 100.00 4.36e-34 . . . . 6816 1 4 no PDB 2O9L . "Amber Refined Nmr Structure Of The Sigma-54 Rpon Domain Bound To The-24 Promoter Element" . . . . . 80.26 63 100.00 100.00 4.36e-34 . . . . 6816 1 5 no GB AAC06814 . "RNA polymerase sigma factor RpoN [Aquifex aeolicus VF5]" . . . . . 100.00 398 100.00 100.00 1.96e-42 . . . . 6816 1 6 no REF NP_213418 . "RNA polymerase sigma factor RpoN [Aquifex aeolicus VF5]" . . . . . 100.00 398 100.00 100.00 1.96e-42 . . . . 6816 1 7 no REF WP_010880356 . "RNA polymerase sigma factor RpoN [Aquifex aeolicus]" . . . . . 100.00 398 100.00 100.00 1.96e-42 . . . . 6816 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'RNA polymerase sigma factor RpoN' abbreviation 6816 1 'RNA polymerase sigma factor RpoN' common 6816 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 . THR . 6816 1 2 . TYR . 6816 1 3 . SER . 6816 1 4 . LEU . 6816 1 5 . ARG . 6816 1 6 . THR . 6816 1 7 . PHE . 6816 1 8 . PHE . 6816 1 9 . VAL . 6816 1 10 . ARG . 6816 1 11 . GLU . 6816 1 12 . SER . 6816 1 13 . ALA . 6816 1 14 . GLU . 6816 1 15 . GLY . 6816 1 16 . LEU . 6816 1 17 . THR . 6816 1 18 . GLN . 6816 1 19 . GLY . 6816 1 20 . GLU . 6816 1 21 . LEU . 6816 1 22 . MET . 6816 1 23 . LYS . 6816 1 24 . LEU . 6816 1 25 . ILE . 6816 1 26 . LYS . 6816 1 27 . GLU . 6816 1 28 . ILE . 6816 1 29 . VAL . 6816 1 30 . GLU . 6816 1 31 . ASN . 6816 1 32 . GLU . 6816 1 33 . ASP . 6816 1 34 . LYS . 6816 1 35 . ARG . 6816 1 36 . LYS . 6816 1 37 . PRO . 6816 1 38 . TYR . 6816 1 39 . SER . 6816 1 40 . ASP . 6816 1 41 . GLN . 6816 1 42 . GLU . 6816 1 43 . ILE . 6816 1 44 . ALA . 6816 1 45 . ASN . 6816 1 46 . ILE . 6816 1 47 . LEU . 6816 1 48 . LYS . 6816 1 49 . GLU . 6816 1 50 . LYS . 6816 1 51 . GLY . 6816 1 52 . PHE . 6816 1 53 . LYS . 6816 1 54 . VAL . 6816 1 55 . ALA . 6816 1 56 . ARG . 6816 1 57 . ARG . 6816 1 58 . THR . 6816 1 59 . VAL . 6816 1 60 . ALA . 6816 1 61 . LYS . 6816 1 62 . TYR . 6816 1 63 . ARG . 6816 1 64 . GLU . 6816 1 65 . MET . 6816 1 66 . LEU . 6816 1 67 . GLY . 6816 1 68 . ILE . 6816 1 69 . PRO . 6816 1 70 . SER . 6816 1 71 . SER . 6816 1 72 . ARG . 6816 1 73 . GLU . 6816 1 74 . ARG . 6816 1 75 . ARG . 6816 1 76 . ILE . 6816 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 . THR 1 1 6816 1 . TYR 2 2 6816 1 . SER 3 3 6816 1 . LEU 4 4 6816 1 . ARG 5 5 6816 1 . THR 6 6 6816 1 . PHE 7 7 6816 1 . PHE 8 8 6816 1 . VAL 9 9 6816 1 . ARG 10 10 6816 1 . GLU 11 11 6816 1 . SER 12 12 6816 1 . ALA 13 13 6816 1 . GLU 14 14 6816 1 . GLY 15 15 6816 1 . LEU 16 16 6816 1 . THR 17 17 6816 1 . GLN 18 18 6816 1 . GLY 19 19 6816 1 . GLU 20 20 6816 1 . LEU 21 21 6816 1 . MET 22 22 6816 1 . LYS 23 23 6816 1 . LEU 24 24 6816 1 . ILE 25 25 6816 1 . LYS 26 26 6816 1 . GLU 27 27 6816 1 . ILE 28 28 6816 1 . VAL 29 29 6816 1 . GLU 30 30 6816 1 . ASN 31 31 6816 1 . GLU 32 32 6816 1 . ASP 33 33 6816 1 . LYS 34 34 6816 1 . ARG 35 35 6816 1 . LYS 36 36 6816 1 . PRO 37 37 6816 1 . TYR 38 38 6816 1 . SER 39 39 6816 1 . ASP 40 40 6816 1 . GLN 41 41 6816 1 . GLU 42 42 6816 1 . ILE 43 43 6816 1 . ALA 44 44 6816 1 . ASN 45 45 6816 1 . ILE 46 46 6816 1 . LEU 47 47 6816 1 . LYS 48 48 6816 1 . GLU 49 49 6816 1 . LYS 50 50 6816 1 . GLY 51 51 6816 1 . PHE 52 52 6816 1 . LYS 53 53 6816 1 . VAL 54 54 6816 1 . ALA 55 55 6816 1 . ARG 56 56 6816 1 . ARG 57 57 6816 1 . THR 58 58 6816 1 . VAL 59 59 6816 1 . ALA 60 60 6816 1 . LYS 61 61 6816 1 . TYR 62 62 6816 1 . ARG 63 63 6816 1 . GLU 64 64 6816 1 . MET 65 65 6816 1 . LEU 66 66 6816 1 . GLY 67 67 6816 1 . ILE 68 68 6816 1 . PRO 69 69 6816 1 . SER 70 70 6816 1 . SER 71 71 6816 1 . ARG 72 72 6816 1 . GLU 73 73 6816 1 . ARG 74 74 6816 1 . ARG 75 75 6816 1 . ILE 76 76 6816 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 6816 _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 $Sigma-54 . 63363 . . 'Aquifex aeolicus' 'Aquifex aeolicus' . . Eubacteria . Aquifex aeolicus . . . . . . . . . . . . . . . . . . . . . 6816 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 6816 _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 $Sigma-54 . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli 'ROSETTA (BL21 (DE3) WITH PLYSS)' . . . . . . . . . . . . . . . PET21A . . . . . . 6816 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6816 _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 'RNA polymerase sigma factor RpoN' [U-15N] . . 1 $Sigma-54 . . 0.8 . . mM . . . . 6816 1 2 Hepes . . . . . . . 50 . . mM . . . . 6816 1 3 NaCl . . . . . . . 250 . . mM . . . . 6816 1 4 EDTA . . . . . . . 1 . . mM . . . . 6816 1 5 H20 . . . . . . . 90 . . % . . . . 6816 1 6 D20 . . . . . . . 10 . . % . . . . 6816 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6816 _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 'RNA polymerase sigma factor RpoN' '[U-13C; U-15N]' . . 1 $Sigma-54 . . 0.8 . . mM . . . . 6816 2 2 Hepes . . . . . . . 50 . . mM . . . . 6816 2 3 NaCl . . . . . . . 250 . . mM . . . . 6816 2 4 EDTA . . . . . . . 1 . . mM . . . . 6816 2 5 H20 . . . . . . . 90 . . % . . . . 6816 2 6 D20 . . . . . . . 10 . . % . . . . 6816 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6816 _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 'RNA polymerase sigma factor RpoN' [U-15N] . . 1 $Sigma-54 . . 0.8 . . mM . . . . 6816 3 2 Hepes . . . . . . . 50 . . mM . . . . 6816 3 3 NaCl . . . . . . . 250 . . mM . . . . 6816 3 4 EDTA . . . . . . . 1 . . mM . . . . 6816 3 5 H20 . . . . . . . 5 . . % . . . . 6816 3 6 D20 . . . . . . . 95 . . % . . . . 6816 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 6816 _Sample.ID 4 _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 'RNA polymerase sigma factor RpoN' '[U-13C; U-15N]' . . 1 $Sigma-54 . . 0.8 . . mM . . . . 6816 4 2 Hepes . . . . . . . 50 . . mM . . . . 6816 4 3 NaCl . . . . . . . 250 . . mM . . . . 6816 4 4 EDTA . . . . . . . 1 . . mM . . . . 6816 4 5 H20 . . . . . . . 90 . . % . . . . 6816 4 6 D20 . . . . . . . 10 . . % . . . . 6816 4 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 6816 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 300 . mM 6816 1 pH 6.8 . pH 6816 1 pressure 1 . atm 6816 1 temperature 298 . K 6816 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6816 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2.3 _Software.Details 'Delaglio et al. (1995)' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6816 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 6816 _Software.ID 2 _Software.Name NMRView _Software.Version 5.0.4 _Software.Details 'Johnson & Blevins (1994)' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6816 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 6816 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details 'Guntert et al. (1997)' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6816 3 'structure solution' 6816 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6816 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 6816 _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 Bruker DRX . 600 . . . 6816 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 6816 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6816 1 2 '3D N15-seperated TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6816 1 3 HNCA-J . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6816 1 4 HCCH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6816 1 5 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6816 1 6 '2D C13-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6816 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 6816 _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 6816 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D N15-seperated TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6816 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCA-J _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 6816 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HCCH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6816 _NMR_spec_expt.ID 5 _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_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 6816 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '2D C13-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_ #################### # 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 6816 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 . indirect 0.251449530 . . . . . . . . . 6816 1 H 1 H2O protons . . . . ppm 4.77 internal direct 1.000000000 . . . . . . . . . 6816 1 N 15 DSS 'methyl protons' . . . . ppm 0 . indirect 0.101329118 . . . . . . . . . 6816 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 6816 _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' . . . 6816 1 2 '3D N15-seperated TOCSY' . . . 6816 1 3 HNCA-J . . . 6816 1 4 HCCH-TOCSY . . . 6816 1 5 '3D 13C-separated NOESY' . . . 6816 1 6 '2D C13-HSQC' . . . 6816 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 2 2 TYR HD1 H 1 7.131 0.03 . 1 . . . . . . . . 6816 1 2 . 1 1 2 2 TYR HD2 H 1 7.131 0.03 . 1 . . . . . . . . 6816 1 3 . 1 1 2 2 TYR HE1 H 1 6.820 0.03 . 1 . . . . . . . . 6816 1 4 . 1 1 2 2 TYR HE2 H 1 6.820 0.03 . 1 . . . . . . . . 6816 1 5 . 1 1 3 3 SER CA C 13 58.073 0.3 . 1 . . . . . . . . 6816 1 6 . 1 1 3 3 SER HA H 1 4.391 0.03 . 1 . . . . . . . . 6816 1 7 . 1 1 3 3 SER CB C 13 64.137 0.3 . 1 . . . . . . . . 6816 1 8 . 1 1 3 3 SER HB3 H 1 3.768 0.03 . 1 . . . . . . . . 6816 1 9 . 1 1 4 4 LEU H H 1 8.201 0.03 . 1 . . . . . . . . 6816 1 10 . 1 1 4 4 LEU N N 15 124.509 0.3 . 1 . . . . . . . . 6816 1 11 . 1 1 4 4 LEU CA C 13 55.601 0.3 . 1 . . . . . . . . 6816 1 12 . 1 1 4 4 LEU HA H 1 4.326 0.03 . 1 . . . . . . . . 6816 1 13 . 1 1 4 4 LEU CB C 13 42.366 0.3 . 1 . . . . . . . . 6816 1 14 . 1 1 4 4 LEU HB3 H 1 1.62 0.03 . 1 . . . . . . . . 6816 1 15 . 1 1 4 4 LEU CD1 C 13 23.91 0.3 . 1 . . . . . . . . 6816 1 16 . 1 1 4 4 LEU HD11 H 1 0.885 0.03 . 1 . . . . . . . . 6816 1 17 . 1 1 4 4 LEU HD12 H 1 0.885 0.03 . 1 . . . . . . . . 6816 1 18 . 1 1 4 4 LEU HD13 H 1 0.885 0.03 . 1 . . . . . . . . 6816 1 19 . 1 1 4 4 LEU CD2 C 13 24.927 0.3 . 1 . . . . . . . . 6816 1 20 . 1 1 4 4 LEU HD21 H 1 0.941 0.03 . 1 . . . . . . . . 6816 1 21 . 1 1 4 4 LEU HD22 H 1 0.941 0.03 . 1 . . . . . . . . 6816 1 22 . 1 1 4 4 LEU HD23 H 1 0.941 0.03 . 1 . . . . . . . . 6816 1 23 . 1 1 5 5 ARG H H 1 8.282 0.03 . 1 . . . . . . . . 6816 1 24 . 1 1 5 5 ARG N N 15 121.41 0.3 . 1 . . . . . . . . 6816 1 25 . 1 1 5 5 ARG CA C 13 56.567 0.3 . 1 . . . . . . . . 6816 1 26 . 1 1 5 5 ARG HA H 1 4.315 0.03 . 1 . . . . . . . . 6816 1 27 . 1 1 5 5 ARG CB C 13 30.808 0.3 . 1 . . . . . . . . 6816 1 28 . 1 1 5 5 ARG HB3 H 1 1.768 0.03 . 1 . . . . . . . . 6816 1 29 . 1 1 5 5 ARG HG3 H 1 1.575 0.03 . 1 . . . . . . . . 6816 1 30 . 1 1 5 5 ARG HD3 H 1 3.159 0.03 . 1 . . . . . . . . 6816 1 31 . 1 1 6 6 THR H H 1 7.962 0.03 . 1 . . . . . . . . 6816 1 32 . 1 1 6 6 THR N N 15 114.352 0.3 . 1 . . . . . . . . 6816 1 33 . 1 1 6 6 THR CA C 13 62.131 0.3 . 1 . . . . . . . . 6816 1 34 . 1 1 6 6 THR HA H 1 4.238 0.03 . 1 . . . . . . . . 6816 1 35 . 1 1 6 6 THR CB C 13 69.95 0.3 . 1 . . . . . . . . 6816 1 36 . 1 1 6 6 THR HB H 1 4.082 0.03 . 1 . . . . . . . . 6816 1 37 . 1 1 6 6 THR CG2 C 13 21.58 0.3 . 1 . . . . . . . . 6816 1 38 . 1 1 6 6 THR HG21 H 1 1.06 0.03 . 1 . . . . . . . . 6816 1 39 . 1 1 6 6 THR HG22 H 1 1.06 0.03 . 1 . . . . . . . . 6816 1 40 . 1 1 6 6 THR HG23 H 1 1.06 0.03 . 1 . . . . . . . . 6816 1 41 . 1 1 7 7 PHE H H 1 8.077 0.03 . 1 . . . . . . . . 6816 1 42 . 1 1 7 7 PHE N N 15 122.122 0.3 . 1 . . . . . . . . 6816 1 43 . 1 1 7 7 PHE CA C 13 57.883 0.3 . 1 . . . . . . . . 6816 1 44 . 1 1 7 7 PHE HA H 1 4.588 0.03 . 1 . . . . . . . . 6816 1 45 . 1 1 7 7 PHE CB C 13 39.984 0.3 . 1 . . . . . . . . 6816 1 46 . 1 1 7 7 PHE HB3 H 1 2.984 0.03 . 1 . . . . . . . . 6816 1 47 . 1 1 7 7 PHE HD1 H 1 7.169 0.03 . 1 . . . . . . . . 6816 1 48 . 1 1 7 7 PHE HD2 H 1 7.169 0.03 . 1 . . . . . . . . 6816 1 49 . 1 1 8 8 PHE H H 1 8.114 0.03 . 1 . . . . . . . . 6816 1 50 . 1 1 8 8 PHE N N 15 121.754 0.3 . 1 . . . . . . . . 6816 1 51 . 1 1 8 8 PHE CA C 13 57.77 0.3 . 1 . . . . . . . . 6816 1 52 . 1 1 8 8 PHE HA H 1 4.588 0.03 . 1 . . . . . . . . 6816 1 53 . 1 1 8 8 PHE CB C 13 39.975 0.3 . 1 . . . . . . . . 6816 1 54 . 1 1 8 8 PHE HB2 H 1 2.967 0.03 . 2 . . . . . . . . 6816 1 55 . 1 1 8 8 PHE HB3 H 1 3.078 0.03 . 2 . . . . . . . . 6816 1 56 . 1 1 8 8 PHE HD1 H 1 7.202 0.03 . 1 . . . . . . . . 6816 1 57 . 1 1 8 8 PHE HD2 H 1 7.202 0.03 . 1 . . . . . . . . 6816 1 58 . 1 1 8 8 PHE HE1 H 1 7.309 0.03 . 1 . . . . . . . . 6816 1 59 . 1 1 8 8 PHE HE2 H 1 7.309 0.03 . 1 . . . . . . . . 6816 1 60 . 1 1 9 9 VAL H H 1 8.009 0.03 . 1 . . . . . . . . 6816 1 61 . 1 1 9 9 VAL N N 15 122.443 0.3 . 1 . . . . . . . . 6816 1 62 . 1 1 9 9 VAL CA C 13 62.542 0.3 . 1 . . . . . . . . 6816 1 63 . 1 1 9 9 VAL HA H 1 4.033 0.03 . 1 . . . . . . . . 6816 1 64 . 1 1 9 9 VAL CB C 13 32.952 0.3 . 1 . . . . . . . . 6816 1 65 . 1 1 9 9 VAL HB H 1 1.996 0.03 . 1 . . . . . . . . 6816 1 66 . 1 1 9 9 VAL CG2 C 13 21.197 0.3 . 1 . . . . . . . . 6816 1 67 . 1 1 9 9 VAL HG21 H 1 0.895 0.03 . 1 . . . . . . . . 6816 1 68 . 1 1 9 9 VAL HG22 H 1 0.895 0.03 . 1 . . . . . . . . 6816 1 69 . 1 1 9 9 VAL HG23 H 1 0.895 0.03 . 1 . . . . . . . . 6816 1 70 . 1 1 10 10 ARG H H 1 8.357 0.03 . 1 . . . . . . . . 6816 1 71 . 1 1 10 10 ARG N N 15 125.025 0.3 . 1 . . . . . . . . 6816 1 72 . 1 1 10 10 ARG CA C 13 56.479 0.3 . 1 . . . . . . . . 6816 1 73 . 1 1 10 10 ARG HA H 1 4.294 0.03 . 1 . . . . . . . . 6816 1 74 . 1 1 10 10 ARG CB C 13 31.012 0.3 . 1 . . . . . . . . 6816 1 75 . 1 1 10 10 ARG HB2 H 1 1.768 0.03 . 2 . . . . . . . . 6816 1 76 . 1 1 10 10 ARG HB3 H 1 1.85 0.03 . 2 . . . . . . . . 6816 1 77 . 1 1 10 10 ARG CG C 13 27.071 0.3 . 1 . . . . . . . . 6816 1 78 . 1 1 10 10 ARG HG3 H 1 1.631 0.03 . 1 . . . . . . . . 6816 1 79 . 1 1 10 10 ARG CD C 13 43.563 0.3 . 1 . . . . . . . . 6816 1 80 . 1 1 10 10 ARG HD3 H 1 3.2 0.03 . 1 . . . . . . . . 6816 1 81 . 1 1 11 11 GLU H H 1 8.584 0.03 . 1 . . . . . . . . 6816 1 82 . 1 1 11 11 GLU N N 15 122.099 0.3 . 1 . . . . . . . . 6816 1 83 . 1 1 11 11 GLU CA C 13 57.076 0.3 . 1 . . . . . . . . 6816 1 84 . 1 1 11 11 GLU HA H 1 4.292 0.03 . 1 . . . . . . . . 6816 1 85 . 1 1 11 11 GLU CB C 13 30.274 0.3 . 1 . . . . . . . . 6816 1 86 . 1 1 11 11 GLU HB2 H 1 1.957 0.03 . 2 . . . . . . . . 6816 1 87 . 1 1 11 11 GLU HB3 H 1 2.08 0.03 . 2 . . . . . . . . 6816 1 88 . 1 1 11 11 GLU CG C 13 36.409 0.3 . 1 . . . . . . . . 6816 1 89 . 1 1 11 11 GLU HG2 H 1 2.231 0.03 . 2 . . . . . . . . 6816 1 90 . 1 1 11 11 GLU HG3 H 1 2.27 0.03 . 2 . . . . . . . . 6816 1 91 . 1 1 12 12 SER H H 1 8.334 0.03 . 1 . . . . . . . . 6816 1 92 . 1 1 12 12 SER N N 15 116.209 0.3 . 1 . . . . . . . . 6816 1 93 . 1 1 12 12 SER CA C 13 58.158 0.3 . 1 . . . . . . . . 6816 1 94 . 1 1 12 12 SER HA H 1 4.481 0.03 . 1 . . . . . . . . 6816 1 95 . 1 1 12 12 SER CB C 13 64.262 0.3 . 1 . . . . . . . . 6816 1 96 . 1 1 12 12 SER HB2 H 1 3.909 0.03 . 2 . . . . . . . . 6816 1 97 . 1 1 12 12 SER HB3 H 1 3.861 0.03 . 2 . . . . . . . . 6816 1 98 . 1 1 13 13 ALA H H 1 8.478 0.03 . 1 . . . . . . . . 6816 1 99 . 1 1 13 13 ALA N N 15 123.591 0.3 . 1 . . . . . . . . 6816 1 100 . 1 1 13 13 ALA CA C 13 52.896 0.3 . 1 . . . . . . . . 6816 1 101 . 1 1 13 13 ALA HA H 1 4.394 0.03 . 1 . . . . . . . . 6816 1 102 . 1 1 13 13 ALA CB C 13 19.599 0.3 . 1 . . . . . . . . 6816 1 103 . 1 1 13 13 ALA HB1 H 1 1.42 0.03 . 1 . . . . . . . . 6816 1 104 . 1 1 13 13 ALA HB2 H 1 1.42 0.03 . 1 . . . . . . . . 6816 1 105 . 1 1 13 13 ALA HB3 H 1 1.42 0.03 . 1 . . . . . . . . 6816 1 106 . 1 1 14 14 GLU H H 1 8.414 0.03 . 1 . . . . . . . . 6816 1 107 . 1 1 14 14 GLU N N 15 119.0 0.3 . 1 . . . . . . . . 6816 1 108 . 1 1 14 14 GLU CA C 13 57.221 0.3 . 1 . . . . . . . . 6816 1 109 . 1 1 14 14 GLU HA H 1 4.292 0.03 . 1 . . . . . . . . 6816 1 110 . 1 1 14 14 GLU CB C 13 30.177 0.3 . 1 . . . . . . . . 6816 1 111 . 1 1 14 14 GLU HB2 H 1 1.983 0.03 . 2 . . . . . . . . 6816 1 112 . 1 1 14 14 GLU HB3 H 1 2.1 0.03 . 2 . . . . . . . . 6816 1 113 . 1 1 14 14 GLU CG C 13 36.463 0.3 . 1 . . . . . . . . 6816 1 114 . 1 1 14 14 GLU HG2 H 1 2.191 0.03 . 2 . . . . . . . . 6816 1 115 . 1 1 14 14 GLU HG3 H 1 2.288 0.03 . 2 . . . . . . . . 6816 1 116 . 1 1 15 15 GLY H H 1 8.319 0.03 . 1 . . . . . . . . 6816 1 117 . 1 1 15 15 GLY N N 15 109.204 0.3 . 1 . . . . . . . . 6816 1 118 . 1 1 15 15 GLY CA C 13 45.517 0.3 . 1 . . . . . . . . 6816 1 119 . 1 1 15 15 GLY HA2 H 1 4.069 0.03 . 2 . . . . . . . . 6816 1 120 . 1 1 15 15 GLY HA3 H 1 3.965 0.03 . 2 . . . . . . . . 6816 1 121 . 1 1 16 16 LEU H H 1 7.928 0.03 . 1 . . . . . . . . 6816 1 122 . 1 1 16 16 LEU N N 15 121.238 0.3 . 1 . . . . . . . . 6816 1 123 . 1 1 16 16 LEU CA C 13 54.879 0.3 . 1 . . . . . . . . 6816 1 124 . 1 1 16 16 LEU HA H 1 4.548 0.03 . 1 . . . . . . . . 6816 1 125 . 1 1 16 16 LEU CB C 13 43.854 0.3 . 1 . . . . . . . . 6816 1 126 . 1 1 16 16 LEU HB2 H 1 1.461 0.03 . 2 . . . . . . . . 6816 1 127 . 1 1 16 16 LEU HB3 H 1 1.513 0.03 . 2 . . . . . . . . 6816 1 128 . 1 1 16 16 LEU CG C 13 26.847 0.3 . 1 . . . . . . . . 6816 1 129 . 1 1 16 16 LEU CD1 C 13 25.461 0.3 . 1 . . . . . . . . 6816 1 130 . 1 1 16 16 LEU HD11 H 1 0.455 0.03 . 1 . . . . . . . . 6816 1 131 . 1 1 16 16 LEU HD12 H 1 0.455 0.03 . 1 . . . . . . . . 6816 1 132 . 1 1 16 16 LEU HD13 H 1 0.455 0.03 . 1 . . . . . . . . 6816 1 133 . 1 1 16 16 LEU CD2 C 13 23.81 0.3 . 1 . . . . . . . . 6816 1 134 . 1 1 16 16 LEU HD21 H 1 0.558 0.03 . 1 . . . . . . . . 6816 1 135 . 1 1 16 16 LEU HD22 H 1 0.558 0.03 . 1 . . . . . . . . 6816 1 136 . 1 1 16 16 LEU HD23 H 1 0.558 0.03 . 1 . . . . . . . . 6816 1 137 . 1 1 16 16 LEU HG H 1 1.461 0.03 . 1 . . . . . . . . 6816 1 138 . 1 1 17 17 THR H H 1 8.435 0.03 . 1 . . . . . . . . 6816 1 139 . 1 1 17 17 THR N N 15 114.077 0.3 . 1 . . . . . . . . 6816 1 140 . 1 1 17 17 THR CA C 13 61.328 0.3 . 1 . . . . . . . . 6816 1 141 . 1 1 17 17 THR HA H 1 4.458 0.03 . 1 . . . . . . . . 6816 1 142 . 1 1 17 17 THR CB C 13 71.181 0.3 . 1 . . . . . . . . 6816 1 143 . 1 1 17 17 THR HB H 1 4.577 0.03 . 1 . . . . . . . . 6816 1 144 . 1 1 17 17 THR CG2 C 13 21.899 0.3 . 1 . . . . . . . . 6816 1 145 . 1 1 17 17 THR HG21 H 1 1.305 0.03 . 1 . . . . . . . . 6816 1 146 . 1 1 17 17 THR HG22 H 1 1.305 0.03 . 1 . . . . . . . . 6816 1 147 . 1 1 17 17 THR HG23 H 1 1.305 0.03 . 1 . . . . . . . . 6816 1 148 . 1 1 18 18 GLN H H 1 8.842 0.03 . 1 . . . . . . . . 6816 1 149 . 1 1 18 18 GLN N N 15 121.273 0.3 . 1 . . . . . . . . 6816 1 150 . 1 1 18 18 GLN CA C 13 59.075 0.3 . 1 . . . . . . . . 6816 1 151 . 1 1 18 18 GLN HA H 1 4.131 0.03 . 1 . . . . . . . . 6816 1 152 . 1 1 18 18 GLN CB C 13 28.712 0.3 . 1 . . . . . . . . 6816 1 153 . 1 1 18 18 GLN HB2 H 1 2.086 0.03 . 2 . . . . . . . . 6816 1 154 . 1 1 18 18 GLN HB3 H 1 2.138 0.03 . 2 . . . . . . . . 6816 1 155 . 1 1 18 18 GLN CG C 13 34.025 0.3 . 1 . . . . . . . . 6816 1 156 . 1 1 18 18 GLN HG3 H 1 2.365 0.03 . 1 . . . . . . . . 6816 1 157 . 1 1 18 18 GLN NE2 N 15 111.781 0.3 . 1 . . . . . . . . 6816 1 158 . 1 1 18 18 GLN HE21 H 1 6.902 0.03 . 1 . . . . . . . . 6816 1 159 . 1 1 18 18 GLN HE22 H 1 7.335 0.03 . 1 . . . . . . . . 6816 1 160 . 1 1 19 19 GLY H H 1 8.613 0.03 . 1 . . . . . . . . 6816 1 161 . 1 1 19 19 GLY N N 15 106.26 0.3 . 1 . . . . . . . . 6816 1 162 . 1 1 19 19 GLY CA C 13 47.015 0.3 . 1 . . . . . . . . 6816 1 163 . 1 1 19 19 GLY HA2 H 1 3.813 0.03 . 1 . . . . . . . . 6816 1 164 . 1 1 20 20 GLU H H 1 7.777 0.03 . 1 . . . . . . . . 6816 1 165 . 1 1 20 20 GLU N N 15 122.099 0.3 . 1 . . . . . . . . 6816 1 166 . 1 1 20 20 GLU CA C 13 59.009 0.3 . 1 . . . . . . . . 6816 1 167 . 1 1 20 20 GLU HA H 1 3.973 0.03 . 1 . . . . . . . . 6816 1 168 . 1 1 20 20 GLU CB C 13 30.196 0.3 . 1 . . . . . . . . 6816 1 169 . 1 1 20 20 GLU HB2 H 1 1.885 0.03 . 2 . . . . . . . . 6816 1 170 . 1 1 20 20 GLU HB3 H 1 2.114 0.03 . 2 . . . . . . . . 6816 1 171 . 1 1 20 20 GLU CG C 13 36.971 0.3 . 1 . . . . . . . . 6816 1 172 . 1 1 20 20 GLU HG3 H 1 2.244 0.03 . 1 . . . . . . . . 6816 1 173 . 1 1 21 21 LEU H H 1 8.184 0.03 . 1 . . . . . . . . 6816 1 174 . 1 1 21 21 LEU N N 15 120.722 0.3 . 1 . . . . . . . . 6816 1 175 . 1 1 21 21 LEU CA C 13 58.029 0.3 . 1 . . . . . . . . 6816 1 176 . 1 1 21 21 LEU HA H 1 3.771 0.03 . 1 . . . . . . . . 6816 1 177 . 1 1 21 21 LEU CB C 13 40.839 0.3 . 1 . . . . . . . . 6816 1 178 . 1 1 21 21 LEU HB2 H 1 1.279 0.03 . 2 . . . . . . . . 6816 1 179 . 1 1 21 21 LEU HB3 H 1 1.473 0.03 . 2 . . . . . . . . 6816 1 180 . 1 1 21 21 LEU CG C 13 27.382 0.3 . 1 . . . . . . . . 6816 1 181 . 1 1 21 21 LEU CD1 C 13 25.429 0.3 . 1 . . . . . . . . 6816 1 182 . 1 1 21 21 LEU HD11 H 1 0.457 0.03 . 1 . . . . . . . . 6816 1 183 . 1 1 21 21 LEU HD12 H 1 0.457 0.03 . 1 . . . . . . . . 6816 1 184 . 1 1 21 21 LEU HD13 H 1 0.457 0.03 . 1 . . . . . . . . 6816 1 185 . 1 1 21 21 LEU CD2 C 13 23.984 0.3 . 1 . . . . . . . . 6816 1 186 . 1 1 21 21 LEU HD21 H 1 0.653 0.03 . 1 . . . . . . . . 6816 1 187 . 1 1 21 21 LEU HD22 H 1 0.653 0.03 . 1 . . . . . . . . 6816 1 188 . 1 1 21 21 LEU HD23 H 1 0.653 0.03 . 1 . . . . . . . . 6816 1 189 . 1 1 21 21 LEU HG H 1 1.135 0.03 . 1 . . . . . . . . 6816 1 190 . 1 1 22 22 MET H H 1 8.326 0.03 . 1 . . . . . . . . 6816 1 191 . 1 1 22 22 MET N N 15 119.212 0.3 . 1 . . . . . . . . 6816 1 192 . 1 1 22 22 MET CA C 13 59.385 0.3 . 1 . . . . . . . . 6816 1 193 . 1 1 22 22 MET HA H 1 3.897 0.03 . 1 . . . . . . . . 6816 1 194 . 1 1 22 22 MET CB C 13 32.523 0.3 . 1 . . . . . . . . 6816 1 195 . 1 1 22 22 MET HB3 H 1 2.129 0.03 . 1 . . . . . . . . 6816 1 196 . 1 1 22 22 MET CG C 13 32.959 0.3 . 1 . . . . . . . . 6816 1 197 . 1 1 22 22 MET HG2 H 1 2.452 0.03 . 2 . . . . . . . . 6816 1 198 . 1 1 22 22 MET HG3 H 1 2.556 0.03 . 2 . . . . . . . . 6816 1 199 . 1 1 22 22 MET CE C 13 17.712 0.3 . 1 . . . . . . . . 6816 1 200 . 1 1 22 22 MET HE1 H 1 2.024 0.03 . 1 . . . . . . . . 6816 1 201 . 1 1 22 22 MET HE2 H 1 2.024 0.03 . 1 . . . . . . . . 6816 1 202 . 1 1 22 22 MET HE3 H 1 2.024 0.03 . 1 . . . . . . . . 6816 1 203 . 1 1 23 23 LYS H H 1 7.438 0.03 . 1 . . . . . . . . 6816 1 204 . 1 1 23 23 LYS N N 15 118.484 0.3 . 1 . . . . . . . . 6816 1 205 . 1 1 23 23 LYS CA C 13 59.935 0.3 . 1 . . . . . . . . 6816 1 206 . 1 1 23 23 LYS HA H 1 3.901 0.03 . 1 . . . . . . . . 6816 1 207 . 1 1 23 23 LYS CB C 13 32.522 0.3 . 1 . . . . . . . . 6816 1 208 . 1 1 23 23 LYS HB3 H 1 1.884 0.03 . 1 . . . . . . . . 6816 1 209 . 1 1 23 23 LYS CG C 13 25.05 0.3 . 1 . . . . . . . . 6816 1 210 . 1 1 23 23 LYS HG2 H 1 1.357 0.03 . 2 . . . . . . . . 6816 1 211 . 1 1 23 23 LYS HG3 H 1 1.539 0.03 . 2 . . . . . . . . 6816 1 212 . 1 1 23 23 LYS CD C 13 29.552 0.3 . 1 . . . . . . . . 6816 1 213 . 1 1 23 23 LYS HD3 H 1 1.648 0.03 . 1 . . . . . . . . 6816 1 214 . 1 1 23 23 LYS CE C 13 42.221 0.3 . 1 . . . . . . . . 6816 1 215 . 1 1 23 23 LYS HE3 H 1 2.948 0.03 . 1 . . . . . . . . 6816 1 216 . 1 1 24 24 LEU H H 1 7.774 0.03 . 1 . . . . . . . . 6816 1 217 . 1 1 24 24 LEU N N 15 119.344 0.3 . 1 . . . . . . . . 6816 1 218 . 1 1 24 24 LEU CA C 13 57.932 0.3 . 1 . . . . . . . . 6816 1 219 . 1 1 24 24 LEU HA H 1 4.056 0.03 . 1 . . . . . . . . 6816 1 220 . 1 1 24 24 LEU CB C 13 42.695 0.3 . 1 . . . . . . . . 6816 1 221 . 1 1 24 24 LEU HB2 H 1 1.227 0.03 . 2 . . . . . . . . 6816 1 222 . 1 1 24 24 LEU HB3 H 1 1.748 0.03 . 2 . . . . . . . . 6816 1 223 . 1 1 24 24 LEU CG C 13 27.315 0.3 . 1 . . . . . . . . 6816 1 224 . 1 1 24 24 LEU CD1 C 13 25.557 0.3 . 1 . . . . . . . . 6816 1 225 . 1 1 24 24 LEU HD11 H 1 0.418 0.03 . 1 . . . . . . . . 6816 1 226 . 1 1 24 24 LEU HD12 H 1 0.418 0.03 . 1 . . . . . . . . 6816 1 227 . 1 1 24 24 LEU HD13 H 1 0.418 0.03 . 1 . . . . . . . . 6816 1 228 . 1 1 24 24 LEU CD2 C 13 23.531 0.3 . 1 . . . . . . . . 6816 1 229 . 1 1 24 24 LEU HD21 H 1 0.718 0.03 . 1 . . . . . . . . 6816 1 230 . 1 1 24 24 LEU HD22 H 1 0.718 0.03 . 1 . . . . . . . . 6816 1 231 . 1 1 24 24 LEU HD23 H 1 0.718 0.03 . 1 . . . . . . . . 6816 1 232 . 1 1 24 24 LEU HG H 1 1.631 0.03 . 1 . . . . . . . . 6816 1 233 . 1 1 25 25 ILE H H 1 8.27 0.03 . 1 . . . . . . . . 6816 1 234 . 1 1 25 25 ILE N N 15 118.282 0.3 . 1 . . . . . . . . 6816 1 235 . 1 1 25 25 ILE CA C 13 66.253 0.3 . 1 . . . . . . . . 6816 1 236 . 1 1 25 25 ILE HA H 1 3.482 0.03 . 1 . . . . . . . . 6816 1 237 . 1 1 25 25 ILE CB C 13 37.731 0.3 . 1 . . . . . . . . 6816 1 238 . 1 1 25 25 ILE HB H 1 1.787 0.03 . 1 . . . . . . . . 6816 1 239 . 1 1 25 25 ILE CG2 C 13 17.062 0.3 . 1 . . . . . . . . 6816 1 240 . 1 1 25 25 ILE HG21 H 1 0.809 0.03 . 1 . . . . . . . . 6816 1 241 . 1 1 25 25 ILE HG22 H 1 0.809 0.03 . 1 . . . . . . . . 6816 1 242 . 1 1 25 25 ILE HG23 H 1 0.809 0.03 . 1 . . . . . . . . 6816 1 243 . 1 1 25 25 ILE CG1 C 13 30.692 0.3 . 1 . . . . . . . . 6816 1 244 . 1 1 25 25 ILE HG12 H 1 0.718 0.03 . 1 . . . . . . . . 6816 1 245 . 1 1 25 25 ILE HG13 H 1 1.787 0.03 . 1 . . . . . . . . 6816 1 246 . 1 1 25 25 ILE CD1 C 13 14.283 0.3 . 1 . . . . . . . . 6816 1 247 . 1 1 25 25 ILE HD11 H 1 0.713 0.03 . 1 . . . . . . . . 6816 1 248 . 1 1 25 25 ILE HD12 H 1 0.713 0.03 . 1 . . . . . . . . 6816 1 249 . 1 1 25 25 ILE HD13 H 1 0.713 0.03 . 1 . . . . . . . . 6816 1 250 . 1 1 26 26 LYS H H 1 8.451 0.03 . 1 . . . . . . . . 6816 1 251 . 1 1 26 26 LYS N N 15 120.277 0.3 . 1 . . . . . . . . 6816 1 252 . 1 1 26 26 LYS CA C 13 60.305 0.3 . 1 . . . . . . . . 6816 1 253 . 1 1 26 26 LYS HA H 1 3.855 0.03 . 1 . . . . . . . . 6816 1 254 . 1 1 26 26 LYS CB C 13 32.754 0.3 . 1 . . . . . . . . 6816 1 255 . 1 1 26 26 LYS HB3 H 1 1.987 0.03 . 1 . . . . . . . . 6816 1 256 . 1 1 26 26 LYS CG C 13 25.15 0.3 . 1 . . . . . . . . 6816 1 257 . 1 1 26 26 LYS HG2 H 1 1.415 0.03 . 2 . . . . . . . . 6816 1 258 . 1 1 26 26 LYS HG3 H 1 1.521 0.03 . 2 . . . . . . . . 6816 1 259 . 1 1 26 26 LYS CD C 13 29.727 0.3 . 1 . . . . . . . . 6816 1 260 . 1 1 26 26 LYS HD3 H 1 1.662 0.03 . 1 . . . . . . . . 6816 1 261 . 1 1 26 26 LYS CE C 13 42.26 0.3 . 1 . . . . . . . . 6816 1 262 . 1 1 26 26 LYS HE3 H 1 2.987 0.03 . 1 . . . . . . . . 6816 1 263 . 1 1 27 27 GLU H H 1 7.748 0.03 . 1 . . . . . . . . 6816 1 264 . 1 1 27 27 GLU N N 15 117.278 0.3 . 1 . . . . . . . . 6816 1 265 . 1 1 27 27 GLU CA C 13 59.297 0.3 . 1 . . . . . . . . 6816 1 266 . 1 1 27 27 GLU HA H 1 4.041 0.03 . 1 . . . . . . . . 6816 1 267 . 1 1 27 27 GLU CB C 13 29.666 0.3 . 1 . . . . . . . . 6816 1 268 . 1 1 27 27 GLU HB3 H 1 2.165 0.03 . 1 . . . . . . . . 6816 1 269 . 1 1 27 27 GLU CG C 13 36.523 0.3 . 1 . . . . . . . . 6816 1 270 . 1 1 27 27 GLU HG3 H 1 2.452 0.03 . 1 . . . . . . . . 6816 1 271 . 1 1 28 28 ILE H H 1 7.796 0.03 . 1 . . . . . . . . 6816 1 272 . 1 1 28 28 ILE N N 15 119.786 0.3 . 1 . . . . . . . . 6816 1 273 . 1 1 28 28 ILE CA C 13 65.105 0.3 . 1 . . . . . . . . 6816 1 274 . 1 1 28 28 ILE HA H 1 3.775 0.03 . 1 . . . . . . . . 6816 1 275 . 1 1 28 28 ILE CB C 13 38.884 0.3 . 1 . . . . . . . . 6816 1 276 . 1 1 28 28 ILE HB H 1 1.915 0.03 . 1 . . . . . . . . 6816 1 277 . 1 1 28 28 ILE CG2 C 13 18.304 0.3 . 1 . . . . . . . . 6816 1 278 . 1 1 28 28 ILE HG21 H 1 0.748 0.03 . 1 . . . . . . . . 6816 1 279 . 1 1 28 28 ILE HG22 H 1 0.748 0.03 . 1 . . . . . . . . 6816 1 280 . 1 1 28 28 ILE HG23 H 1 0.748 0.03 . 1 . . . . . . . . 6816 1 281 . 1 1 28 28 ILE CG1 C 13 29.241 0.3 . 1 . . . . . . . . 6816 1 282 . 1 1 28 28 ILE HG12 H 1 1.911 0.03 . 1 . . . . . . . . 6816 1 283 . 1 1 28 28 ILE HG13 H 1 1.007 0.03 . 1 . . . . . . . . 6816 1 284 . 1 1 28 28 ILE CD1 C 13 15.001 0.3 . 1 . . . . . . . . 6816 1 285 . 1 1 28 28 ILE HD11 H 1 0.692 0.03 . 1 . . . . . . . . 6816 1 286 . 1 1 28 28 ILE HD12 H 1 0.692 0.03 . 1 . . . . . . . . 6816 1 287 . 1 1 28 28 ILE HD13 H 1 0.692 0.03 . 1 . . . . . . . . 6816 1 288 . 1 1 29 29 VAL H H 1 8.432 0.03 . 1 . . . . . . . . 6816 1 289 . 1 1 29 29 VAL N N 15 116.59 0.3 . 1 . . . . . . . . 6816 1 290 . 1 1 29 29 VAL CA C 13 65.949 0.3 . 1 . . . . . . . . 6816 1 291 . 1 1 29 29 VAL HA H 1 3.834 0.03 . 1 . . . . . . . . 6816 1 292 . 1 1 29 29 VAL CB C 13 31.688 0.3 . 1 . . . . . . . . 6816 1 293 . 1 1 29 29 VAL HB H 1 2.254 0.03 . 1 . . . . . . . . 6816 1 294 . 1 1 29 29 VAL CG1 C 13 21.68 0.3 . 1 . . . . . . . . 6816 1 295 . 1 1 29 29 VAL HG11 H 1 1.031 0.03 . 1 . . . . . . . . 6816 1 296 . 1 1 29 29 VAL HG12 H 1 1.031 0.03 . 1 . . . . . . . . 6816 1 297 . 1 1 29 29 VAL HG13 H 1 1.031 0.03 . 1 . . . . . . . . 6816 1 298 . 1 1 29 29 VAL CG2 C 13 21.68 0.3 . 1 . . . . . . . . 6816 1 299 . 1 1 29 29 VAL HG21 H 1 0.976 0.03 . 1 . . . . . . . . 6816 1 300 . 1 1 29 29 VAL HG22 H 1 0.976 0.03 . 1 . . . . . . . . 6816 1 301 . 1 1 29 29 VAL HG23 H 1 0.976 0.03 . 1 . . . . . . . . 6816 1 302 . 1 1 30 30 GLU H H 1 8.451 0.03 . 1 . . . . . . . . 6816 1 303 . 1 1 30 30 GLU N N 15 120.377 0.3 . 1 . . . . . . . . 6816 1 304 . 1 1 30 30 GLU CA C 13 59.089 0.3 . 1 . . . . . . . . 6816 1 305 . 1 1 30 30 GLU HA H 1 4.139 0.03 . 1 . . . . . . . . 6816 1 306 . 1 1 30 30 GLU CB C 13 29.31 0.3 . 1 . . . . . . . . 6816 1 307 . 1 1 30 30 GLU HB2 H 1 2.035 0.03 . 2 . . . . . . . . 6816 1 308 . 1 1 30 30 GLU HB3 H 1 2.201 0.03 . 2 . . . . . . . . 6816 1 309 . 1 1 30 30 GLU CG C 13 36.65 0.3 . 1 . . . . . . . . 6816 1 310 . 1 1 30 30 GLU HG2 H 1 2.348 0.03 . 2 . . . . . . . . 6816 1 311 . 1 1 30 30 GLU HG3 H 1 2.454 0.03 . 2 . . . . . . . . 6816 1 312 . 1 1 31 31 ASN H H 1 7.435 0.03 . 1 . . . . . . . . 6816 1 313 . 1 1 31 31 ASN N N 15 114.67 0.3 . 1 . . . . . . . . 6816 1 314 . 1 1 31 31 ASN CA C 13 53.109 0.3 . 1 . . . . . . . . 6816 1 315 . 1 1 31 31 ASN HA H 1 4.947 0.03 . 1 . . . . . . . . 6816 1 316 . 1 1 31 31 ASN CB C 13 40.289 0.3 . 1 . . . . . . . . 6816 1 317 . 1 1 31 31 ASN HB2 H 1 2.793 0.03 . 2 . . . . . . . . 6816 1 318 . 1 1 31 31 ASN HB3 H 1 3.042 0.03 . 2 . . . . . . . . 6816 1 319 . 1 1 31 31 ASN ND2 N 15 115.219 0.3 . 1 . . . . . . . . 6816 1 320 . 1 1 31 31 ASN HD21 H 1 7.123 0.03 . 1 . . . . . . . . 6816 1 321 . 1 1 31 31 ASN HD22 H 1 7.856 0.03 . 1 . . . . . . . . 6816 1 322 . 1 1 32 32 GLU H H 1 7.485 0.03 . 1 . . . . . . . . 6816 1 323 . 1 1 32 32 GLU N N 15 121.238 0.3 . 1 . . . . . . . . 6816 1 324 . 1 1 32 32 GLU CA C 13 55.837 0.3 . 1 . . . . . . . . 6816 1 325 . 1 1 32 32 GLU HA H 1 4.027 0.03 . 1 . . . . . . . . 6816 1 326 . 1 1 32 32 GLU CB C 13 30.827 0.3 . 1 . . . . . . . . 6816 1 327 . 1 1 32 32 GLU HB2 H 1 1.916 0.03 . 2 . . . . . . . . 6816 1 328 . 1 1 32 32 GLU HB3 H 1 2.074 0.03 . 2 . . . . . . . . 6816 1 329 . 1 1 32 32 GLU CG C 13 34.674 0.3 . 1 . . . . . . . . 6816 1 330 . 1 1 32 32 GLU HG2 H 1 1.649 0.03 . 2 . . . . . . . . 6816 1 331 . 1 1 32 32 GLU HG3 H 1 2.336 0.03 . 2 . . . . . . . . 6816 1 332 . 1 1 33 33 ASP H H 1 8.164 0.03 . 1 . . . . . . . . 6816 1 333 . 1 1 33 33 ASP N N 15 122.443 0.3 . 1 . . . . . . . . 6816 1 334 . 1 1 33 33 ASP CA C 13 53.251 0.3 . 1 . . . . . . . . 6816 1 335 . 1 1 33 33 ASP HA H 1 4.514 0.03 . 1 . . . . . . . . 6816 1 336 . 1 1 33 33 ASP CB C 13 41.206 0.3 . 1 . . . . . . . . 6816 1 337 . 1 1 33 33 ASP HB2 H 1 2.507 0.03 . 2 . . . . . . . . 6816 1 338 . 1 1 33 33 ASP HB3 H 1 2.726 0.03 . 2 . . . . . . . . 6816 1 339 . 1 1 34 34 LYS H H 1 8.69 0.03 . 1 . . . . . . . . 6816 1 340 . 1 1 34 34 LYS N N 15 125.714 0.3 . 1 . . . . . . . . 6816 1 341 . 1 1 34 34 LYS CA C 13 57.474 0.3 . 1 . . . . . . . . 6816 1 342 . 1 1 34 34 LYS HA H 1 3.878 0.03 . 1 . . . . . . . . 6816 1 343 . 1 1 34 34 LYS CB C 13 31.698 0.3 . 1 . . . . . . . . 6816 1 344 . 1 1 34 34 LYS HB3 H 1 1.866 0.03 . 1 . . . . . . . . 6816 1 345 . 1 1 34 34 LYS CG C 13 24.827 0.3 . 1 . . . . . . . . 6816 1 346 . 1 1 34 34 LYS HG2 H 1 1.539 0.03 . 2 . . . . . . . . 6816 1 347 . 1 1 34 34 LYS HG3 H 1 1.579 0.03 . 2 . . . . . . . . 6816 1 348 . 1 1 34 34 LYS CD C 13 28.422 0.3 . 1 . . . . . . . . 6816 1 349 . 1 1 34 34 LYS HD3 H 1 1.663 0.03 . 1 . . . . . . . . 6816 1 350 . 1 1 34 34 LYS CE C 13 42.511 0.3 . 1 . . . . . . . . 6816 1 351 . 1 1 34 34 LYS HE3 H 1 3.052 0.03 . 1 . . . . . . . . 6816 1 352 . 1 1 35 35 ARG H H 1 8.428 0.03 . 1 . . . . . . . . 6816 1 353 . 1 1 35 35 ARG N N 15 117.122 0.3 . 1 . . . . . . . . 6816 1 354 . 1 1 35 35 ARG CA C 13 57.095 0.3 . 1 . . . . . . . . 6816 1 355 . 1 1 35 35 ARG HA H 1 4.192 0.03 . 1 . . . . . . . . 6816 1 356 . 1 1 35 35 ARG CB C 13 30.327 0.3 . 1 . . . . . . . . 6816 1 357 . 1 1 35 35 ARG HB2 H 1 1.829 0.03 . 2 . . . . . . . . 6816 1 358 . 1 1 35 35 ARG HB3 H 1 1.89 0.03 . 2 . . . . . . . . 6816 1 359 . 1 1 35 35 ARG CG C 13 27.016 0.3 . 1 . . . . . . . . 6816 1 360 . 1 1 35 35 ARG HG3 H 1 1.673 0.03 . 1 . . . . . . . . 6816 1 361 . 1 1 35 35 ARG CD C 13 43.367 0.3 . 1 . . . . . . . . 6816 1 362 . 1 1 35 35 ARG HD3 H 1 3.208 0.03 . 1 . . . . . . . . 6816 1 363 . 1 1 36 36 LYS H H 1 7.502 0.03 . 1 . . . . . . . . 6816 1 364 . 1 1 36 36 LYS N N 15 119.516 0.3 . 1 . . . . . . . . 6816 1 365 . 1 1 36 36 LYS CA C 13 53.785 0.3 . 1 . . . . . . . . 6816 1 366 . 1 1 36 36 LYS HA H 1 4.472 0.03 . 1 . . . . . . . . 6816 1 367 . 1 1 36 36 LYS CB C 13 32.698 0.3 . 1 . . . . . . . . 6816 1 368 . 1 1 36 36 LYS HB3 H 1 1.748 0.03 . 1 . . . . . . . . 6816 1 369 . 1 1 36 36 LYS CG C 13 24.799 0.3 . 1 . . . . . . . . 6816 1 370 . 1 1 36 36 LYS HG3 H 1 1.279 0.03 . 1 . . . . . . . . 6816 1 371 . 1 1 36 36 LYS CD C 13 42.256 0.3 . 1 . . . . . . . . 6816 1 372 . 1 1 36 36 LYS HD3 H 1 1.435 0.03 . 1 . . . . . . . . 6816 1 373 . 1 1 36 36 LYS HE3 H 1 2.994 0.03 . 1 . . . . . . . . 6816 1 374 . 1 1 37 37 PRO CA C 13 63.026 0.3 . 1 . . . . . . . . 6816 1 375 . 1 1 37 37 PRO HA H 1 4.017 0.03 . 1 . . . . . . . . 6816 1 376 . 1 1 37 37 PRO CB C 13 32.531 0.3 . 1 . . . . . . . . 6816 1 377 . 1 1 37 37 PRO HB2 H 1 1.841 0.03 . 2 . . . . . . . . 6816 1 378 . 1 1 37 37 PRO HB3 H 1 2.169 0.03 . 2 . . . . . . . . 6816 1 379 . 1 1 37 37 PRO CG C 13 27.373 0.3 . 1 . . . . . . . . 6816 1 380 . 1 1 37 37 PRO HG3 H 1 1.841 0.03 . 1 . . . . . . . . 6816 1 381 . 1 1 37 37 PRO CD C 13 50.153 0.3 . 1 . . . . . . . . 6816 1 382 . 1 1 37 37 PRO HD2 H 1 3.445 0.03 . 1 . . . . . . . . 6816 1 383 . 1 1 37 37 PRO HD3 H 1 3.297 0.03 . 1 . . . . . . . . 6816 1 384 . 1 1 38 38 TYR H H 1 8.697 0.03 . 1 . . . . . . . . 6816 1 385 . 1 1 38 38 TYR N N 15 120.205 0.3 . 1 . . . . . . . . 6816 1 386 . 1 1 38 38 TYR CA C 13 57.976 0.3 . 1 . . . . . . . . 6816 1 387 . 1 1 38 38 TYR HA H 1 4.858 0.03 . 1 . . . . . . . . 6816 1 388 . 1 1 38 38 TYR CB C 13 39.716 0.3 . 1 . . . . . . . . 6816 1 389 . 1 1 38 38 TYR HB2 H 1 2.674 0.03 . 2 . . . . . . . . 6816 1 390 . 1 1 38 38 TYR HB3 H 1 3.256 0.03 . 2 . . . . . . . . 6816 1 391 . 1 1 38 38 TYR HD1 H 1 7.163 0.03 . 1 . . . . . . . . 6816 1 392 . 1 1 38 38 TYR HD2 H 1 7.163 0.03 . 1 . . . . . . . . 6816 1 393 . 1 1 38 38 TYR HE1 H 1 6.866 0.03 . 1 . . . . . . . . 6816 1 394 . 1 1 38 38 TYR HE2 H 1 6.866 0.03 . 1 . . . . . . . . 6816 1 395 . 1 1 39 39 SER H H 1 9.596 0.03 . 1 . . . . . . . . 6816 1 396 . 1 1 39 39 SER N N 15 120.367 0.3 . 1 . . . . . . . . 6816 1 397 . 1 1 39 39 SER CA C 13 56.998 0.3 . 1 . . . . . . . . 6816 1 398 . 1 1 39 39 SER HA H 1 4.668 0.03 . 1 . . . . . . . . 6816 1 399 . 1 1 39 39 SER CB C 13 65.457 0.3 . 1 . . . . . . . . 6816 1 400 . 1 1 39 39 SER HB2 H 1 4.126 0.03 . 2 . . . . . . . . 6816 1 401 . 1 1 39 39 SER HB3 H 1 4.499 0.03 . 2 . . . . . . . . 6816 1 402 . 1 1 40 40 ASP H H 1 8.953 0.03 . 1 . . . . . . . . 6816 1 403 . 1 1 40 40 ASP N N 15 115.901 0.3 . 1 . . . . . . . . 6816 1 404 . 1 1 40 40 ASP CA C 13 58.29 0.3 . 1 . . . . . . . . 6816 1 405 . 1 1 40 40 ASP HA H 1 4.306 0.03 . 1 . . . . . . . . 6816 1 406 . 1 1 40 40 ASP CB C 13 40.289 0.3 . 1 . . . . . . . . 6816 1 407 . 1 1 40 40 ASP HB2 H 1 2.633 0.03 . 2 . . . . . . . . 6816 1 408 . 1 1 40 40 ASP HB3 H 1 2.563 0.03 . 2 . . . . . . . . 6816 1 409 . 1 1 41 41 GLN H H 1 8.711 0.03 . 1 . . . . . . . . 6816 1 410 . 1 1 41 41 GLN N N 15 118.832 0.3 . 1 . . . . . . . . 6816 1 411 . 1 1 41 41 GLN CA C 13 58.293 0.3 . 1 . . . . . . . . 6816 1 412 . 1 1 41 41 GLN HA H 1 3.874 0.03 . 1 . . . . . . . . 6816 1 413 . 1 1 41 41 GLN CB C 13 28.944 0.3 . 1 . . . . . . . . 6816 1 414 . 1 1 41 41 GLN HB2 H 1 2.15 0.03 . 2 . . . . . . . . 6816 1 415 . 1 1 41 41 GLN HB3 H 1 1.973 0.03 . 2 . . . . . . . . 6816 1 416 . 1 1 41 41 GLN CG C 13 33.74 0.3 . 1 . . . . . . . . 6816 1 417 . 1 1 41 41 GLN HG2 H 1 2.294 0.03 . 2 . . . . . . . . 6816 1 418 . 1 1 41 41 GLN HG3 H 1 2.452 0.03 . 2 . . . . . . . . 6816 1 419 . 1 1 41 41 GLN NE2 N 15 111.094 0.3 . 1 . . . . . . . . 6816 1 420 . 1 1 41 41 GLN HE21 H 1 7.808 0.03 . 1 . . . . . . . . 6816 1 421 . 1 1 41 41 GLN HE22 H 1 7.068 0.03 . 1 . . . . . . . . 6816 1 422 . 1 1 42 42 GLU H H 1 8.065 0.03 . 1 . . . . . . . . 6816 1 423 . 1 1 42 42 GLU N N 15 120.377 0.3 . 1 . . . . . . . . 6816 1 424 . 1 1 42 42 GLU CA C 13 59.931 0.3 . 1 . . . . . . . . 6816 1 425 . 1 1 42 42 GLU HA H 1 4.001 0.03 . 1 . . . . . . . . 6816 1 426 . 1 1 42 42 GLU CB C 13 29.645 0.3 . 1 . . . . . . . . 6816 1 427 . 1 1 42 42 GLU HB2 H 1 1.979 0.03 . 2 . . . . . . . . 6816 1 428 . 1 1 42 42 GLU HB3 H 1 2.532 0.03 . 2 . . . . . . . . 6816 1 429 . 1 1 42 42 GLU CG C 13 37.982 0.3 . 1 . . . . . . . . 6816 1 430 . 1 1 42 42 GLU HG2 H 1 2.45 0.03 . 2 . . . . . . . . 6816 1 431 . 1 1 42 42 GLU HG3 H 1 2.386 0.03 . 2 . . . . . . . . 6816 1 432 . 1 1 43 43 ILE H H 1 8.044 0.03 . 1 . . . . . . . . 6816 1 433 . 1 1 43 43 ILE N N 15 118.828 0.3 . 1 . . . . . . . . 6816 1 434 . 1 1 43 43 ILE CA C 13 66.507 0.3 . 1 . . . . . . . . 6816 1 435 . 1 1 43 43 ILE HA H 1 3.424 0.03 . 1 . . . . . . . . 6816 1 436 . 1 1 43 43 ILE CB C 13 37.199 0.3 . 1 . . . . . . . . 6816 1 437 . 1 1 43 43 ILE HB H 1 1.992 0.03 . 1 . . . . . . . . 6816 1 438 . 1 1 43 43 ILE CG2 C 13 17.721 0.3 . 1 . . . . . . . . 6816 1 439 . 1 1 43 43 ILE HG21 H 1 0.783 0.03 . 1 . . . . . . . . 6816 1 440 . 1 1 43 43 ILE HG22 H 1 0.783 0.03 . 1 . . . . . . . . 6816 1 441 . 1 1 43 43 ILE HG23 H 1 0.783 0.03 . 1 . . . . . . . . 6816 1 442 . 1 1 43 43 ILE CG1 C 13 29.26 0.3 . 1 . . . . . . . . 6816 1 443 . 1 1 43 43 ILE HG12 H 1 0.656 0.03 . 1 . . . . . . . . 6816 1 444 . 1 1 43 43 ILE HG13 H 1 1.873 0.03 . 1 . . . . . . . . 6816 1 445 . 1 1 43 43 ILE CD1 C 13 13.44 0.3 . 1 . . . . . . . . 6816 1 446 . 1 1 43 43 ILE HD11 H 1 0.761 0.03 . 1 . . . . . . . . 6816 1 447 . 1 1 43 43 ILE HD12 H 1 0.761 0.03 . 1 . . . . . . . . 6816 1 448 . 1 1 43 43 ILE HD13 H 1 0.761 0.03 . 1 . . . . . . . . 6816 1 449 . 1 1 44 44 ALA H H 1 8.325 0.03 . 1 . . . . . . . . 6816 1 450 . 1 1 44 44 ALA N N 15 122.099 0.3 . 1 . . . . . . . . 6816 1 451 . 1 1 44 44 ALA CA C 13 56.003 0.3 . 1 . . . . . . . . 6816 1 452 . 1 1 44 44 ALA HA H 1 3.871 0.03 . 1 . . . . . . . . 6816 1 453 . 1 1 44 44 ALA CB C 13 16.78 0.3 . 1 . . . . . . . . 6816 1 454 . 1 1 44 44 ALA HB1 H 1 1.494 0.03 . 1 . . . . . . . . 6816 1 455 . 1 1 44 44 ALA HB2 H 1 1.494 0.03 . 1 . . . . . . . . 6816 1 456 . 1 1 44 44 ALA HB3 H 1 1.494 0.03 . 1 . . . . . . . . 6816 1 457 . 1 1 45 45 ASN H H 1 8.534 0.03 . 1 . . . . . . . . 6816 1 458 . 1 1 45 45 ASN N N 15 119.00 0.3 . 1 . . . . . . . . 6816 1 459 . 1 1 45 45 ASN CA C 13 55.983 0.3 . 1 . . . . . . . . 6816 1 460 . 1 1 45 45 ASN HA H 1 4.519 0.03 . 1 . . . . . . . . 6816 1 461 . 1 1 45 45 ASN CB C 13 37.467 0.3 . 1 . . . . . . . . 6816 1 462 . 1 1 45 45 ASN HB2 H 1 2.949 0.03 . 2 . . . . . . . . 6816 1 463 . 1 1 45 45 ASN HB3 H 1 3.07 0.03 . 2 . . . . . . . . 6816 1 464 . 1 1 45 45 ASN ND2 N 15 114.875 0.3 . 1 . . . . . . . . 6816 1 465 . 1 1 45 45 ASN HD21 H 1 7.104 0.03 . 1 . . . . . . . . 6816 1 466 . 1 1 45 45 ASN HD22 H 1 7.387 0.03 . 1 . . . . . . . . 6816 1 467 . 1 1 46 46 ILE H H 1 8.089 0.03 . 1 . . . . . . . . 6816 1 468 . 1 1 46 46 ILE N N 15 125.025 0.3 . 1 . . . . . . . . 6816 1 469 . 1 1 46 46 ILE CA C 13 65.814 0.3 . 1 . . . . . . . . 6816 1 470 . 1 1 46 46 ILE HA H 1 3.735 0.03 . 1 . . . . . . . . 6816 1 471 . 1 1 46 46 ILE CB C 13 38.569 0.3 . 1 . . . . . . . . 6816 1 472 . 1 1 46 46 ILE HB H 1 1.796 0.03 . 1 . . . . . . . . 6816 1 473 . 1 1 46 46 ILE CG2 C 13 17.493 0.3 . 1 . . . . . . . . 6816 1 474 . 1 1 46 46 ILE HG21 H 1 0.844 0.03 . 1 . . . . . . . . 6816 1 475 . 1 1 46 46 ILE HG22 H 1 0.844 0.03 . 1 . . . . . . . . 6816 1 476 . 1 1 46 46 ILE HG23 H 1 0.844 0.03 . 1 . . . . . . . . 6816 1 477 . 1 1 46 46 ILE CG1 C 13 29.556 0.3 . 1 . . . . . . . . 6816 1 478 . 1 1 46 46 ILE HG12 H 1 1.735 0.03 . 1 . . . . . . . . 6816 1 479 . 1 1 46 46 ILE HG13 H 1 0.922 0.03 . 1 . . . . . . . . 6816 1 480 . 1 1 46 46 ILE CD1 C 13 13.474 0.3 . 1 . . . . . . . . 6816 1 481 . 1 1 46 46 ILE HD11 H 1 0.366 0.03 . 1 . . . . . . . . 6816 1 482 . 1 1 46 46 ILE HD12 H 1 0.366 0.03 . 1 . . . . . . . . 6816 1 483 . 1 1 46 46 ILE HD13 H 1 0.366 0.03 . 1 . . . . . . . . 6816 1 484 . 1 1 47 47 LEU H H 1 8.325 0.03 . 1 . . . . . . . . 6816 1 485 . 1 1 47 47 LEU N N 15 119.516 0.3 . 1 . . . . . . . . 6816 1 486 . 1 1 47 47 LEU CA C 13 58.709 0.3 . 1 . . . . . . . . 6816 1 487 . 1 1 47 47 LEU HA H 1 3.973 0.03 . 1 . . . . . . . . 6816 1 488 . 1 1 47 47 LEU CB C 13 40.758 0.3 . 1 . . . . . . . . 6816 1 489 . 1 1 47 47 LEU HB2 H 1 1.461 0.03 . 2 . . . . . . . . 6816 1 490 . 1 1 47 47 LEU HB3 H 1 2.022 0.03 . 2 . . . . . . . . 6816 1 491 . 1 1 47 47 LEU CG C 13 27.044 0.3 . 1 . . . . . . . . 6816 1 492 . 1 1 47 47 LEU CD1 C 13 24.088 0.3 . 1 . . . . . . . . 6816 1 493 . 1 1 47 47 LEU HD11 H 1 0.65 0.03 . 1 . . . . . . . . 6816 1 494 . 1 1 47 47 LEU HD12 H 1 0.65 0.03 . 1 . . . . . . . . 6816 1 495 . 1 1 47 47 LEU HD13 H 1 0.65 0.03 . 1 . . . . . . . . 6816 1 496 . 1 1 47 47 LEU CD2 C 13 26.638 0.3 . 1 . . . . . . . . 6816 1 497 . 1 1 47 47 LEU HD21 H 1 0.616 0.03 . 1 . . . . . . . . 6816 1 498 . 1 1 47 47 LEU HD22 H 1 0.616 0.03 . 1 . . . . . . . . 6816 1 499 . 1 1 47 47 LEU HD23 H 1 0.616 0.03 . 1 . . . . . . . . 6816 1 500 . 1 1 47 47 LEU HG H 1 1.683 0.03 . 1 . . . . . . . . 6816 1 501 . 1 1 48 48 LYS H H 1 8.17 0.03 . 1 . . . . . . . . 6816 1 502 . 1 1 48 48 LYS N N 15 121.41 0.3 . 1 . . . . . . . . 6816 1 503 . 1 1 48 48 LYS CA C 13 59.503 0.3 . 1 . . . . . . . . 6816 1 504 . 1 1 48 48 LYS HA H 1 4.31 0.03 . 1 . . . . . . . . 6816 1 505 . 1 1 48 48 LYS CB C 13 31.986 0.3 . 1 . . . . . . . . 6816 1 506 . 1 1 48 48 LYS HB3 H 1 2.124 0.03 . 1 . . . . . . . . 6816 1 507 . 1 1 48 48 LYS CG C 13 24.888 0.3 . 1 . . . . . . . . 6816 1 508 . 1 1 48 48 LYS HG2 H 1 1.523 0.03 . 2 . . . . . . . . 6816 1 509 . 1 1 48 48 LYS HG3 H 1 1.425 0.03 . 2 . . . . . . . . 6816 1 510 . 1 1 48 48 LYS CD C 13 29.49 0.3 . 1 . . . . . . . . 6816 1 511 . 1 1 48 48 LYS HD2 H 1 1.707 0.03 . 1 . . . . . . . . 6816 1 512 . 1 1 48 48 LYS HD3 H 1 1.772 0.03 . 1 . . . . . . . . 6816 1 513 . 1 1 48 48 LYS CE C 13 42.336 0.3 . 1 . . . . . . . . 6816 1 514 . 1 1 48 48 LYS HE3 H 1 3.0 0.03 . 1 . . . . . . . . 6816 1 515 . 1 1 49 49 GLU H H 1 7.896 0.03 . 1 . . . . . . . . 6816 1 516 . 1 1 49 49 GLU N N 15 121.733 0.3 . 1 . . . . . . . . 6816 1 517 . 1 1 49 49 GLU CA C 13 59.11 0.3 . 1 . . . . . . . . 6816 1 518 . 1 1 49 49 GLU HA H 1 4.088 0.03 . 1 . . . . . . . . 6816 1 519 . 1 1 49 49 GLU CB C 13 29.027 0.3 . 1 . . . . . . . . 6816 1 520 . 1 1 49 49 GLU HB3 H 1 2.279 0.03 . 1 . . . . . . . . 6816 1 521 . 1 1 49 49 GLU CG C 13 36.342 0.3 . 1 . . . . . . . . 6816 1 522 . 1 1 49 49 GLU HG3 H 1 2.484 0.03 . 1 . . . . . . . . 6816 1 523 . 1 1 50 50 LYS H H 1 7.597 0.03 . 1 . . . . . . . . 6816 1 524 . 1 1 50 50 LYS N N 15 116.934 0.3 . 1 . . . . . . . . 6816 1 525 . 1 1 50 50 LYS CA C 13 56.522 0.3 . 1 . . . . . . . . 6816 1 526 . 1 1 50 50 LYS HA H 1 4.274 0.03 . 1 . . . . . . . . 6816 1 527 . 1 1 50 50 LYS CB C 13 33.222 0.3 . 1 . . . . . . . . 6816 1 528 . 1 1 50 50 LYS HB2 H 1 2.191 0.03 . 2 . . . . . . . . 6816 1 529 . 1 1 50 50 LYS HB3 H 1 2.087 0.03 . 2 . . . . . . . . 6816 1 530 . 1 1 50 50 LYS CG C 13 25.442 0.3 . 1 . . . . . . . . 6816 1 531 . 1 1 50 50 LYS HG3 H 1 1.605 0.03 . 1 . . . . . . . . 6816 1 532 . 1 1 50 50 LYS CD C 13 29.624 0.3 . 1 . . . . . . . . 6816 1 533 . 1 1 50 50 LYS HD3 H 1 1.7 0.03 . 1 . . . . . . . . 6816 1 534 . 1 1 50 50 LYS CE C 13 42.034 0.3 . 1 . . . . . . . . 6816 1 535 . 1 1 50 50 LYS HE2 H 1 2.895 0.03 . 1 . . . . . . . . 6816 1 536 . 1 1 50 50 LYS HE3 H 1 3.017 0.03 . 1 . . . . . . . . 6816 1 537 . 1 1 51 51 GLY H H 1 7.697 0.03 . 1 . . . . . . . . 6816 1 538 . 1 1 51 51 GLY N N 15 105.227 0.3 . 1 . . . . . . . . 6816 1 539 . 1 1 51 51 GLY CA C 13 44.856 0.3 . 1 . . . . . . . . 6816 1 540 . 1 1 51 51 GLY HA2 H 1 3.97 0.03 . 2 . . . . . . . . 6816 1 541 . 1 1 51 51 GLY HA3 H 1 3.504 0.03 . 2 . . . . . . . . 6816 1 542 . 1 1 52 52 PHE H H 1 8.185 0.03 . 1 . . . . . . . . 6816 1 543 . 1 1 52 52 PHE N N 15 120.722 0.3 . 1 . . . . . . . . 6816 1 544 . 1 1 52 52 PHE CA C 13 56.617 0.3 . 1 . . . . . . . . 6816 1 545 . 1 1 52 52 PHE HA H 1 4.837 0.03 . 1 . . . . . . . . 6816 1 546 . 1 1 52 52 PHE CB C 13 41.261 0.3 . 1 . . . . . . . . 6816 1 547 . 1 1 52 52 PHE HB2 H 1 2.543 0.03 . 2 . . . . . . . . 6816 1 548 . 1 1 52 52 PHE HB3 H 1 2.807 0.03 . 2 . . . . . . . . 6816 1 549 . 1 1 52 52 PHE HD1 H 1 7.066 0.03 . 1 . . . . . . . . 6816 1 550 . 1 1 52 52 PHE HD2 H 1 7.066 0.03 . 1 . . . . . . . . 6816 1 551 . 1 1 52 52 PHE HE1 H 1 7.210 0.03 . 1 . . . . . . . . 6816 1 552 . 1 1 52 52 PHE HE2 H 1 7.210 0.03 . 1 . . . . . . . . 6816 1 553 . 1 1 53 53 LYS H H 1 8.822 0.03 . 1 . . . . . . . . 6816 1 554 . 1 1 53 53 LYS N N 15 125.37 0.3 . 1 . . . . . . . . 6816 1 555 . 1 1 53 53 LYS CA C 13 56.045 0.3 . 1 . . . . . . . . 6816 1 556 . 1 1 53 53 LYS HA H 1 4.31 0.03 . 1 . . . . . . . . 6816 1 557 . 1 1 53 53 LYS CB C 13 32.039 0.3 . 1 . . . . . . . . 6816 1 558 . 1 1 53 53 LYS HB3 H 1 1.803 0.03 . 1 . . . . . . . . 6816 1 559 . 1 1 53 53 LYS CG C 13 24.944 0.3 . 1 . . . . . . . . 6816 1 560 . 1 1 53 53 LYS HG2 H 1 1.273 0.03 . 2 . . . . . . . . 6816 1 561 . 1 1 53 53 LYS HG3 H 1 1.404 0.03 . 2 . . . . . . . . 6816 1 562 . 1 1 53 53 LYS CD C 13 29.396 0.3 . 1 . . . . . . . . 6816 1 563 . 1 1 53 53 LYS HD3 H 1 1.704 0.03 . 1 . . . . . . . . 6816 1 564 . 1 1 53 53 LYS CE C 13 42.253 0.3 . 1 . . . . . . . . 6816 1 565 . 1 1 53 53 LYS HE3 H 1 2.977 0.03 . 1 . . . . . . . . 6816 1 566 . 1 1 54 54 VAL H H 1 8.378 0.03 . 1 . . . . . . . . 6816 1 567 . 1 1 54 54 VAL N N 15 125.714 0.3 . 1 . . . . . . . . 6816 1 568 . 1 1 54 54 VAL CA C 13 60.569 0.3 . 1 . . . . . . . . 6816 1 569 . 1 1 54 54 VAL HA H 1 4.347 0.03 . 1 . . . . . . . . 6816 1 570 . 1 1 54 54 VAL CB C 13 34.862 0.3 . 1 . . . . . . . . 6816 1 571 . 1 1 54 54 VAL HB H 1 1.812 0.03 . 1 . . . . . . . . 6816 1 572 . 1 1 54 54 VAL CG1 C 13 21.797 0.3 . 1 . . . . . . . . 6816 1 573 . 1 1 54 54 VAL HG11 H 1 0.879 0.03 . 1 . . . . . . . . 6816 1 574 . 1 1 54 54 VAL HG12 H 1 0.879 0.03 . 1 . . . . . . . . 6816 1 575 . 1 1 54 54 VAL HG13 H 1 0.879 0.03 . 1 . . . . . . . . 6816 1 576 . 1 1 54 54 VAL CG2 C 13 21.468 0.3 . 1 . . . . . . . . 6816 1 577 . 1 1 54 54 VAL HG21 H 1 0.784 0.03 . 1 . . . . . . . . 6816 1 578 . 1 1 54 54 VAL HG22 H 1 0.784 0.03 . 1 . . . . . . . . 6816 1 579 . 1 1 54 54 VAL HG23 H 1 0.784 0.03 . 1 . . . . . . . . 6816 1 580 . 1 1 55 55 ALA H H 1 8.536 0.03 . 1 . . . . . . . . 6816 1 581 . 1 1 55 55 ALA N N 15 128.296 0.3 . 1 . . . . . . . . 6816 1 582 . 1 1 55 55 ALA CA C 13 51.83 0.3 . 1 . . . . . . . . 6816 1 583 . 1 1 55 55 ALA HA H 1 4.442 0.03 . 1 . . . . . . . . 6816 1 584 . 1 1 55 55 ALA CB C 13 19.517 0.3 . 1 . . . . . . . . 6816 1 585 . 1 1 55 55 ALA HB1 H 1 1.605 0.03 . 1 . . . . . . . . 6816 1 586 . 1 1 55 55 ALA HB2 H 1 1.605 0.03 . 1 . . . . . . . . 6816 1 587 . 1 1 55 55 ALA HB3 H 1 1.605 0.03 . 1 . . . . . . . . 6816 1 588 . 1 1 56 56 ARG H H 1 9.041 0.03 . 1 . . . . . . . . 6816 1 589 . 1 1 56 56 ARG N N 15 123.992 0.3 . 1 . . . . . . . . 6816 1 590 . 1 1 56 56 ARG CA C 13 60.68 0.3 . 1 . . . . . . . . 6816 1 591 . 1 1 56 56 ARG HA H 1 3.681 0.03 . 1 . . . . . . . . 6816 1 592 . 1 1 56 56 ARG CB C 13 29.583 0.3 . 1 . . . . . . . . 6816 1 593 . 1 1 56 56 ARG HB3 H 1 1.906 0.03 . 1 . . . . . . . . 6816 1 594 . 1 1 56 56 ARG CG C 13 26.697 0.3 . 1 . . . . . . . . 6816 1 595 . 1 1 56 56 ARG CD C 13 43.539 0.3 . 1 . . . . . . . . 6816 1 596 . 1 1 57 57 ARG H H 1 8.661 0.03 . 1 . . . . . . . . 6816 1 597 . 1 1 57 57 ARG N N 15 116.095 0.3 . 1 . . . . . . . . 6816 1 598 . 1 1 57 57 ARG CA C 13 58.939 0.3 . 1 . . . . . . . . 6816 1 599 . 1 1 57 57 ARG HA H 1 4.135 0.03 . 1 . . . . . . . . 6816 1 600 . 1 1 57 57 ARG CB C 13 29.562 0.3 . 1 . . . . . . . . 6816 1 601 . 1 1 57 57 ARG HB3 H 1 1.839 0.03 . 1 . . . . . . . . 6816 1 602 . 1 1 57 57 ARG CG C 13 27.148 0.3 . 1 . . . . . . . . 6816 1 603 . 1 1 57 57 ARG HG3 H 1 1.67 0.03 . 1 . . . . . . . . 6816 1 604 . 1 1 57 57 ARG CD C 13 43.397 0.3 . 1 . . . . . . . . 6816 1 605 . 1 1 57 57 ARG HD3 H 1 3.214 0.03 . 1 . . . . . . . . 6816 1 606 . 1 1 58 58 THR H H 1 7.215 0.03 . 1 . . . . . . . . 6816 1 607 . 1 1 58 58 THR N N 15 118.285 0.3 . 1 . . . . . . . . 6816 1 608 . 1 1 58 58 THR CA C 13 65.912 0.3 . 1 . . . . . . . . 6816 1 609 . 1 1 58 58 THR HA H 1 3.968 0.03 . 1 . . . . . . . . 6816 1 610 . 1 1 58 58 THR CB C 13 68.208 0.3 . 1 . . . . . . . . 6816 1 611 . 1 1 58 58 THR HB H 1 4.365 0.03 . 1 . . . . . . . . 6816 1 612 . 1 1 58 58 THR CG2 C 13 23.093 0.3 . 1 . . . . . . . . 6816 1 613 . 1 1 58 58 THR HG21 H 1 1.148 0.03 . 1 . . . . . . . . 6816 1 614 . 1 1 58 58 THR HG22 H 1 1.148 0.03 . 1 . . . . . . . . 6816 1 615 . 1 1 58 58 THR HG23 H 1 1.148 0.03 . 1 . . . . . . . . 6816 1 616 . 1 1 59 59 VAL H H 1 7.651 0.03 . 1 . . . . . . . . 6816 1 617 . 1 1 59 59 VAL N N 15 121.238 0.3 . 1 . . . . . . . . 6816 1 618 . 1 1 59 59 VAL CA C 13 67.74 0.3 . 1 . . . . . . . . 6816 1 619 . 1 1 59 59 VAL HA H 1 3.333 0.03 . 1 . . . . . . . . 6816 1 620 . 1 1 59 59 VAL CB C 13 31.427 0.3 . 1 . . . . . . . . 6816 1 621 . 1 1 59 59 VAL HB H 1 2.309 0.03 . 1 . . . . . . . . 6816 1 622 . 1 1 59 59 VAL CG1 C 13 21.936 0.3 . 1 . . . . . . . . 6816 1 623 . 1 1 59 59 VAL HG11 H 1 1.031 0.03 . 1 . . . . . . . . 6816 1 624 . 1 1 59 59 VAL HG12 H 1 1.031 0.03 . 1 . . . . . . . . 6816 1 625 . 1 1 59 59 VAL HG13 H 1 1.031 0.03 . 1 . . . . . . . . 6816 1 626 . 1 1 59 59 VAL CG2 C 13 22.955 0.3 . 1 . . . . . . . . 6816 1 627 . 1 1 59 59 VAL HG21 H 1 0.835 0.03 . 1 . . . . . . . . 6816 1 628 . 1 1 59 59 VAL HG22 H 1 0.835 0.03 . 1 . . . . . . . . 6816 1 629 . 1 1 59 59 VAL HG23 H 1 0.835 0.03 . 1 . . . . . . . . 6816 1 630 . 1 1 60 60 ALA H H 1 8.093 0.03 . 1 . . . . . . . . 6816 1 631 . 1 1 60 60 ALA N N 15 119.861 0.3 . 1 . . . . . . . . 6816 1 632 . 1 1 60 60 ALA CA C 13 55.63 0.3 . 1 . . . . . . . . 6816 1 633 . 1 1 60 60 ALA HA H 1 3.988 0.03 . 1 . . . . . . . . 6816 1 634 . 1 1 60 60 ALA CB C 13 18.53 0.3 . 1 . . . . . . . . 6816 1 635 . 1 1 60 60 ALA HB1 H 1 1.502 0.03 . 1 . . . . . . . . 6816 1 636 . 1 1 60 60 ALA HB2 H 1 1.502 0.03 . 1 . . . . . . . . 6816 1 637 . 1 1 60 60 ALA HB3 H 1 1.502 0.03 . 1 . . . . . . . . 6816 1 638 . 1 1 61 61 LYS H H 1 7.485 0.03 . 1 . . . . . . . . 6816 1 639 . 1 1 61 61 LYS N N 15 117.795 0.3 . 1 . . . . . . . . 6816 1 640 . 1 1 61 61 LYS CA C 13 58.766 0.3 . 1 . . . . . . . . 6816 1 641 . 1 1 61 61 LYS HA H 1 4.072 0.03 . 1 . . . . . . . . 6816 1 642 . 1 1 61 61 LYS CB C 13 32.039 0.3 . 1 . . . . . . . . 6816 1 643 . 1 1 61 61 LYS HB3 H 1 1.878 0.03 . 1 . . . . . . . . 6816 1 644 . 1 1 61 61 LYS CG C 13 24.493 0.3 . 1 . . . . . . . . 6816 1 645 . 1 1 61 61 LYS HG2 H 1 1.208 0.03 . 2 . . . . . . . . 6816 1 646 . 1 1 61 61 LYS HG3 H 1 1.421 0.03 . 2 . . . . . . . . 6816 1 647 . 1 1 61 61 LYS CD C 13 28.981 0.3 . 1 . . . . . . . . 6816 1 648 . 1 1 61 61 LYS HD3 H 1 1.601 0.03 . 1 . . . . . . . . 6816 1 649 . 1 1 61 61 LYS CE C 13 42.181 0.3 . 1 . . . . . . . . 6816 1 650 . 1 1 61 61 LYS HE3 H 1 2.855 0.03 . 1 . . . . . . . . 6816 1 651 . 1 1 62 62 TYR H H 1 8.044 0.03 . 1 . . . . . . . . 6816 1 652 . 1 1 62 62 TYR N N 15 118.656 0.3 . 1 . . . . . . . . 6816 1 653 . 1 1 62 62 TYR CA C 13 61.513 0.3 . 1 . . . . . . . . 6816 1 654 . 1 1 62 62 TYR HA H 1 4.304 0.03 . 1 . . . . . . . . 6816 1 655 . 1 1 62 62 TYR CB C 13 38.28 0.3 . 1 . . . . . . . . 6816 1 656 . 1 1 62 62 TYR HB2 H 1 2.881 0.03 . 2 . . . . . . . . 6816 1 657 . 1 1 62 62 TYR HB3 H 1 2.956 0.03 . 2 . . . . . . . . 6816 1 658 . 1 1 62 62 TYR HD1 H 1 7.167 0.03 . 1 . . . . . . . . 6816 1 659 . 1 1 62 62 TYR HD2 H 1 7.167 0.03 . 1 . . . . . . . . 6816 1 660 . 1 1 62 62 TYR HE1 H 1 6.768 0.03 . 1 . . . . . . . . 6816 1 661 . 1 1 62 62 TYR HE2 H 1 6.768 0.03 . 1 . . . . . . . . 6816 1 662 . 1 1 63 63 ARG H H 1 8.877 0.03 . 1 . . . . . . . . 6816 1 663 . 1 1 63 63 ARG N N 15 119.344 0.3 . 1 . . . . . . . . 6816 1 664 . 1 1 63 63 ARG CA C 13 60.031 0.3 . 1 . . . . . . . . 6816 1 665 . 1 1 63 63 ARG HA H 1 3.952 0.03 . 1 . . . . . . . . 6816 1 666 . 1 1 63 63 ARG CB C 13 30.217 0.3 . 1 . . . . . . . . 6816 1 667 . 1 1 63 63 ARG HB3 H 1 1.95 0.03 . 1 . . . . . . . . 6816 1 668 . 1 1 63 63 ARG CG C 13 27.32 0.3 . 1 . . . . . . . . 6816 1 669 . 1 1 63 63 ARG HG2 H 1 1.621 0.03 . 2 . . . . . . . . 6816 1 670 . 1 1 63 63 ARG HG3 H 1 1.792 0.03 . 2 . . . . . . . . 6816 1 671 . 1 1 63 63 ARG CD C 13 43.722 0.3 . 1 . . . . . . . . 6816 1 672 . 1 1 63 63 ARG HD2 H 1 3.039 0.03 . 2 . . . . . . . . 6816 1 673 . 1 1 63 63 ARG HD3 H 1 3.207 0.03 . 2 . . . . . . . . 6816 1 674 . 1 1 64 64 GLU H H 1 7.701 0.03 . 1 . . . . . . . . 6816 1 675 . 1 1 64 64 GLU N N 15 118.311 0.3 . 1 . . . . . . . . 6816 1 676 . 1 1 64 64 GLU CA C 13 58.836 0.3 . 1 . . . . . . . . 6816 1 677 . 1 1 64 64 GLU HA H 1 4.139 0.03 . 1 . . . . . . . . 6816 1 678 . 1 1 64 64 GLU CB C 13 29.506 0.3 . 1 . . . . . . . . 6816 1 679 . 1 1 64 64 GLU HB3 H 1 2.165 0.03 . 1 . . . . . . . . 6816 1 680 . 1 1 64 64 GLU CG C 13 36.298 0.3 . 1 . . . . . . . . 6816 1 681 . 1 1 64 64 GLU HG2 H 1 2.296 0.03 . 2 . . . . . . . . 6816 1 682 . 1 1 64 64 GLU HG3 H 1 2.454 0.03 . 2 . . . . . . . . 6816 1 683 . 1 1 65 65 MET H H 1 7.544 0.03 . 1 . . . . . . . . 6816 1 684 . 1 1 65 65 MET N N 15 116.934 0.3 . 1 . . . . . . . . 6816 1 685 . 1 1 65 65 MET CA C 13 57.26 0.3 . 1 . . . . . . . . 6816 1 686 . 1 1 65 65 MET HA H 1 4.274 0.03 . 1 . . . . . . . . 6816 1 687 . 1 1 65 65 MET CB C 13 33.531 0.3 . 1 . . . . . . . . 6816 1 688 . 1 1 65 65 MET HB3 H 1 2.191 0.03 . 1 . . . . . . . . 6816 1 689 . 1 1 65 65 MET CG C 13 32.243 0.3 . 1 . . . . . . . . 6816 1 690 . 1 1 65 65 MET HG2 H 1 2.543 0.03 . 2 . . . . . . . . 6816 1 691 . 1 1 65 65 MET HG3 H 1 2.679 0.03 . 2 . . . . . . . . 6816 1 692 . 1 1 65 65 MET CE C 13 16.597 0.3 . 1 . . . . . . . . 6816 1 693 . 1 1 65 65 MET HE1 H 1 1.885 0.03 . 1 . . . . . . . . 6816 1 694 . 1 1 65 65 MET HE2 H 1 1.885 0.03 . 1 . . . . . . . . 6816 1 695 . 1 1 65 65 MET HE3 H 1 1.885 0.03 . 1 . . . . . . . . 6816 1 696 . 1 1 66 66 LEU H H 1 7.594 0.03 . 1 . . . . . . . . 6816 1 697 . 1 1 66 66 LEU N N 15 119.516 0.3 . 1 . . . . . . . . 6816 1 698 . 1 1 66 66 LEU CA C 13 56.061 0.3 . 1 . . . . . . . . 6816 1 699 . 1 1 66 66 LEU HA H 1 4.24 0.03 . 1 . . . . . . . . 6816 1 700 . 1 1 66 66 LEU CB C 13 42.74 0.3 . 1 . . . . . . . . 6816 1 701 . 1 1 66 66 LEU HB2 H 1 1.657 0.03 . 2 . . . . . . . . 6816 1 702 . 1 1 66 66 LEU HB3 H 1 1.9 0.03 . 2 . . . . . . . . 6816 1 703 . 1 1 66 66 LEU CG C 13 27.382 0.3 . 1 . . . . . . . . 6816 1 704 . 1 1 66 66 LEU CD1 C 13 23.344 0.3 . 1 . . . . . . . . 6816 1 705 . 1 1 66 66 LEU HD11 H 1 0.899 0.03 . 1 . . . . . . . . 6816 1 706 . 1 1 66 66 LEU HD12 H 1 0.899 0.03 . 1 . . . . . . . . 6816 1 707 . 1 1 66 66 LEU HD13 H 1 0.899 0.03 . 1 . . . . . . . . 6816 1 708 . 1 1 66 66 LEU CD2 C 13 25.756 0.3 . 1 . . . . . . . . 6816 1 709 . 1 1 66 66 LEU HD21 H 1 0.902 0.03 . 1 . . . . . . . . 6816 1 710 . 1 1 66 66 LEU HD22 H 1 0.902 0.03 . 1 . . . . . . . . 6816 1 711 . 1 1 66 66 LEU HD23 H 1 0.902 0.03 . 1 . . . . . . . . 6816 1 712 . 1 1 66 66 LEU HG H 1 1.657 0.03 . 1 . . . . . . . . 6816 1 713 . 1 1 67 67 GLY H H 1 7.605 0.03 . 1 . . . . . . . . 6816 1 714 . 1 1 67 67 GLY N N 15 113.147 0.3 . 1 . . . . . . . . 6816 1 715 . 1 1 67 67 GLY HA2 H 1 3.772 0.03 . 1 . . . . . . . . 6816 1 stop_ save_