data_6776 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6776 _Entry.Title ; Assignment of 1H, 15N and 13C resonances of the bacterial protein YFHJ ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-08-15 _Entry.Accession_date 2005-08-15 _Entry.Last_release_date 2006-06-27 _Entry.Original_release_date 2006-06-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Chiara Pastore . . . 6776 2 Geoff Kelly . . . 6776 3 Salvatore Adinolfi . . . 6776 4 John McCormick . . . 6776 5 Annalisa Pastore . . . 6776 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6776 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 300 6776 '15N chemical shifts' 69 6776 '1H chemical shifts' 474 6776 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 . . 2006-06-27 2005-08-15 original author . 6776 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2BZT 'BMRB Entry Tracking System' 6776 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6776 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16698547 _Citation.Full_citation . _Citation.Title ; YfhJ, a Molecular Adaptor in Iron-Sulfur Cluster Formation or a Frataxin-like Protein? ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 5 _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 857 _Citation.Page_last 867 _Citation.Year 2006 _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 Chiara Pastore . . . 6776 1 2 Salvatore Adinolfi . . . 6776 1 3 Martjin Huynen . A. . 6776 1 4 Vladimir Rybin . . . 6776 1 5 Stephen Martin . . . 6776 1 6 Mathias Mayer . . . 6776 1 7 Bernds Bukau . . . 6776 1 8 Annalisa Pastore . . . 6776 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'iron sulphur clusters' 6776 1 'ISC operon' 6776 1 NMR 6776 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6776 _Assembly.ID 1 _Assembly.Name YFHJ _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'Small protein whose gene is located in the bacterial Iron Sulfur Cluster operon.' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID protein 6776 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 YFHJ 1 $YFHJ . . no native no no . . . 6776 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_YFHJ _Entity.Sf_category entity _Entity.Sf_framecode YFHJ _Entity.Entry_ID 6776 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name YFHJ _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 ; MGLKWTDSREIGEALYDAYP DLDPKTVRFTDMHQWICDLE DFDDDPQASNEKILEAILLV WLDEAE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7731.46 _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 1UJ8 . "Structures Of Orf3 In Two Crystal Forms, A Member Of Isc Machinery Of E. Coli Involved In The Assembly Of Iron- Sulfur Clusters" . . . . . 98.48 77 100.00 100.00 7.46e-39 . . . . 6776 1 2 no PDB 2BZT . "Nmr Structure Of The Bacterial Protein Yfhj From E. Coli" . . . . . 96.97 66 100.00 100.00 1.10e-37 . . . . 6776 1 3 no DBJ BAA16414 . "conserved hypothetical protein [Escherichia coli str. K-12 substr. W3110]" . . . . . 100.00 66 100.00 100.00 2.97e-39 . . . . 6776 1 4 no DBJ BAB36813 . "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 66 100.00 100.00 2.97e-39 . . . . 6776 1 5 no DBJ BAG78334 . "conserved hypothetical protein [Escherichia coli SE11]" . . . . . 100.00 66 100.00 100.00 2.97e-39 . . . . 6776 1 6 no DBJ BAI26769 . "conserved predicted protein [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 66 100.00 100.00 2.97e-39 . . . . 6776 1 7 no DBJ BAI31798 . "conserved predicted protein [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 66 100.00 100.00 2.97e-39 . . . . 6776 1 8 no EMBL CAP76976 . "Protein iscX [Escherichia coli LF82]" . . . . . 100.00 66 96.97 98.48 4.70e-38 . . . . 6776 1 9 no EMBL CAQ32897 . "protein with possible role in iron-sulfur cluster biogenesis [Escherichia coli BL21(DE3)]" . . . . . 100.00 66 100.00 100.00 2.97e-39 . . . . 6776 1 10 no EMBL CAQ88192 . "conserved hypothetical protein [Escherichia fergusonii ATCC 35469]" . . . . . 100.00 66 100.00 100.00 2.97e-39 . . . . 6776 1 11 no EMBL CAQ99415 . "conserved hypothetical protein [Escherichia coli IAI1]" . . . . . 100.00 66 100.00 100.00 2.97e-39 . . . . 6776 1 12 no EMBL CAR03966 . "conserved hypothetical protein [Escherichia coli S88]" . . . . . 100.00 66 100.00 100.00 2.97e-39 . . . . 6776 1 13 no GB AAC75577 . "Fe(2+) donor and activity modulator for cysteine desulfurase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 66 100.00 100.00 2.97e-39 . . . . 6776 1 14 no GB AAG57638 . "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 66 100.00 100.00 2.97e-39 . . . . 6776 1 15 no GB AAN44070 . "conserved hypothetical protein [Shigella flexneri 2a str. 301]" . . . . . 100.00 66 100.00 100.00 2.97e-39 . . . . 6776 1 16 no GB AAN81499 . "Hypothetical protein yfhJ [Escherichia coli CFT073]" . . . . . 100.00 66 96.97 98.48 4.70e-38 . . . . 6776 1 17 no GB AAP17895 . "hypothetical protein S2743 [Shigella flexneri 2a str. 2457T]" . . . . . 100.00 66 100.00 100.00 2.97e-39 . . . . 6776 1 18 no REF NP_289081 . "hypothetical protein Z3791 [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 66 100.00 100.00 2.97e-39 . . . . 6776 1 19 no REF NP_311417 . "hypothetical protein ECs3390 [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 66 100.00 100.00 2.97e-39 . . . . 6776 1 20 no REF NP_417019 . "Fe(2+) donor and activity modulator for cysteine desulfurase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 66 100.00 100.00 2.97e-39 . . . . 6776 1 21 no REF NP_708363 . "hypothetical protein SF2571 [Shigella flexneri 2a str. 301]" . . . . . 100.00 66 100.00 100.00 2.97e-39 . . . . 6776 1 22 no REF NP_754931 . "hypothetical protein c3049 [Escherichia coli CFT073]" . . . . . 100.00 66 96.97 98.48 4.70e-38 . . . . 6776 1 23 no SP P0C0L9 . "RecName: Full=Protein IscX [Escherichia coli K-12]" . . . . . 100.00 66 100.00 100.00 2.97e-39 . . . . 6776 1 24 no SP P0C0M0 . "RecName: Full=Protein IscX [Escherichia coli O157:H7]" . . . . . 100.00 66 100.00 100.00 2.97e-39 . . . . 6776 1 25 no SP P0C0M1 . "RecName: Full=Protein IscX [Shigella flexneri]" . . . . . 100.00 66 100.00 100.00 2.97e-39 . . . . 6776 1 26 no SP Q8FF46 . "RecName: Full=Protein IscX [Escherichia coli CFT073]" . . . . . 100.00 66 96.97 98.48 4.70e-38 . . . . 6776 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 . 6776 1 2 . GLY . 6776 1 3 . LEU . 6776 1 4 . LYS . 6776 1 5 . TRP . 6776 1 6 . THR . 6776 1 7 . ASP . 6776 1 8 . SER . 6776 1 9 . ARG . 6776 1 10 . GLU . 6776 1 11 . ILE . 6776 1 12 . GLY . 6776 1 13 . GLU . 6776 1 14 . ALA . 6776 1 15 . LEU . 6776 1 16 . TYR . 6776 1 17 . ASP . 6776 1 18 . ALA . 6776 1 19 . TYR . 6776 1 20 . PRO . 6776 1 21 . ASP . 6776 1 22 . LEU . 6776 1 23 . ASP . 6776 1 24 . PRO . 6776 1 25 . LYS . 6776 1 26 . THR . 6776 1 27 . VAL . 6776 1 28 . ARG . 6776 1 29 . PHE . 6776 1 30 . THR . 6776 1 31 . ASP . 6776 1 32 . MET . 6776 1 33 . HIS . 6776 1 34 . GLN . 6776 1 35 . TRP . 6776 1 36 . ILE . 6776 1 37 . CYS . 6776 1 38 . ASP . 6776 1 39 . LEU . 6776 1 40 . GLU . 6776 1 41 . ASP . 6776 1 42 . PHE . 6776 1 43 . ASP . 6776 1 44 . ASP . 6776 1 45 . ASP . 6776 1 46 . PRO . 6776 1 47 . GLN . 6776 1 48 . ALA . 6776 1 49 . SER . 6776 1 50 . ASN . 6776 1 51 . GLU . 6776 1 52 . LYS . 6776 1 53 . ILE . 6776 1 54 . LEU . 6776 1 55 . GLU . 6776 1 56 . ALA . 6776 1 57 . ILE . 6776 1 58 . LEU . 6776 1 59 . LEU . 6776 1 60 . VAL . 6776 1 61 . TRP . 6776 1 62 . LEU . 6776 1 63 . ASP . 6776 1 64 . GLU . 6776 1 65 . ALA . 6776 1 66 . GLU . 6776 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 6776 1 . GLY 2 2 6776 1 . LEU 3 3 6776 1 . LYS 4 4 6776 1 . TRP 5 5 6776 1 . THR 6 6 6776 1 . ASP 7 7 6776 1 . SER 8 8 6776 1 . ARG 9 9 6776 1 . GLU 10 10 6776 1 . ILE 11 11 6776 1 . GLY 12 12 6776 1 . GLU 13 13 6776 1 . ALA 14 14 6776 1 . LEU 15 15 6776 1 . TYR 16 16 6776 1 . ASP 17 17 6776 1 . ALA 18 18 6776 1 . TYR 19 19 6776 1 . PRO 20 20 6776 1 . ASP 21 21 6776 1 . LEU 22 22 6776 1 . ASP 23 23 6776 1 . PRO 24 24 6776 1 . LYS 25 25 6776 1 . THR 26 26 6776 1 . VAL 27 27 6776 1 . ARG 28 28 6776 1 . PHE 29 29 6776 1 . THR 30 30 6776 1 . ASP 31 31 6776 1 . MET 32 32 6776 1 . HIS 33 33 6776 1 . GLN 34 34 6776 1 . TRP 35 35 6776 1 . ILE 36 36 6776 1 . CYS 37 37 6776 1 . ASP 38 38 6776 1 . LEU 39 39 6776 1 . GLU 40 40 6776 1 . ASP 41 41 6776 1 . PHE 42 42 6776 1 . ASP 43 43 6776 1 . ASP 44 44 6776 1 . ASP 45 45 6776 1 . PRO 46 46 6776 1 . GLN 47 47 6776 1 . ALA 48 48 6776 1 . SER 49 49 6776 1 . ASN 50 50 6776 1 . GLU 51 51 6776 1 . LYS 52 52 6776 1 . ILE 53 53 6776 1 . LEU 54 54 6776 1 . GLU 55 55 6776 1 . ALA 56 56 6776 1 . ILE 57 57 6776 1 . LEU 58 58 6776 1 . LEU 59 59 6776 1 . VAL 60 60 6776 1 . TRP 61 61 6776 1 . LEU 62 62 6776 1 . ASP 63 63 6776 1 . GLU 64 64 6776 1 . ALA 65 65 6776 1 . GLU 66 66 6776 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 6776 _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 $YFHJ . 562 organism no . 'Escherichia Coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 6776 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 6776 _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 $YFHJ . 'recombinant technology' . 'E. Coli' . 562 Escherichia Coli . . . . . . BL21 'BL21 DE3' . . . . . plasmid . . pET ; The expression vector pET has a 6His-tagged sequence fused to its Nterminus. A seven amino acid recognition site for the Tobacco Etch Virus (TEV) protease was introduced between the 6His-tag sequence and the heterologous polypeptide ; . . . . . 6776 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6776 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Uniformly labeling with 15N (U-98% 15N)' _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 YFHJ '[U-98% 15N]' . . 1 $YFHJ . protein 0.5 . . mM . . . . 6776 1 2 phosphate . . . . . . buffer 10 . . mM . . . . 6776 1 3 NaCl . . . . . . salt 50 . . % . . . . 6776 1 4 H20 . . . . . . . 90 . . % . . . . 6776 1 5 D2O . . . . . . . 10 . . % . . . . 6776 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6776 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Uniform labeling with 13C and 15N (U-99% 13C, U-98% 15N)' _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 YFHJ '[U-99% 13C; U-98 15N]' . . 1 $YFHJ . protein 0.6 . . mM . . . . 6776 2 2 phosphate . . . . . . buffer 10 . . mM . . . . 6776 2 3 NaCl . . . . . . salt 50 . . mM . . . . 6776 2 4 H2O . . . . . . . 90 . . % . . . . 6776 2 5 D2O . . . . . . . 10 . . % . . . . 6776 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6776 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.1 pH 6776 1 temperature 303 1 K 6776 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 6776 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Assignment 6776 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 6776 _Software.ID 2 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data Processing' 6776 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 6776 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data Processing' 6776 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 6776 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 6776 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY-plus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 6776 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6776 _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 1H_13C_NOESY-HSQC no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6776 1 2 1H_15N_NOESY-HSQC no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6776 1 3 1H15N_TOCSY-HSQC no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6776 1 4 1H15N_HSQC no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6776 1 5 1H13C_HSQC no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6776 1 6 HCCH_TOCSY no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6776 1 7 CBCANH no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6776 1 8 CBCACONH no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6776 1 9 HNCA no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6776 1 10 HNCOCA no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6776 1 11 HNCO no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6776 1 12 HNHA no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6776 1 stop_ save_ save_1H_13C_NOESY-HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H_13C_NOESY-HSQC _NMR_spec_expt.Entry_ID 6776 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H 13C NOESY-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_1H_15N_NOESY-HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H_15N_NOESY-HSQC _NMR_spec_expt.Entry_ID 6776 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H 15N NOESY-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_1H15N_TOCSY-HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H15N_TOCSY-HSQC _NMR_spec_expt.Entry_ID 6776 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '1H15N TOCSY-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_1H15N_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H15N_HSQC _NMR_spec_expt.Entry_ID 6776 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '1H15N 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_1H13C_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H13C_HSQC _NMR_spec_expt.Entry_ID 6776 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '1H13C 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_HCCH_TOCSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HCCH_TOCSY _NMR_spec_expt.Entry_ID 6776 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name 'HCCH TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_CBCANH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode CBCANH _NMR_spec_expt.Entry_ID 6776 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name CBCANH _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_CBCACONH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode CBCACONH _NMR_spec_expt.Entry_ID 6776 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name CBCACONH _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_HNCA _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HNCA _NMR_spec_expt.Entry_ID 6776 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_HNCOCA _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HNCOCA _NMR_spec_expt.Entry_ID 6776 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name HNCOCA _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_HNCO _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HNCO _NMR_spec_expt.Entry_ID 6776 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_HNHA _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HNHA _NMR_spec_expt.Entry_ID 6776 _NMR_spec_expt.ID 12 _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_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6776 _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 0.0 internal indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6776 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6776 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6776 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6776 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _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 1H_13C_NOESY-HSQC 1 $sample_1 isotropic 6776 1 2 1H_15N_NOESY-HSQC 1 $sample_1 isotropic 6776 1 3 1H15N_TOCSY-HSQC 1 $sample_1 isotropic 6776 1 4 1H15N_HSQC 2 $sample_2 isotropic 6776 1 5 1H13C_HSQC 2 $sample_2 isotropic 6776 1 6 HCCH_TOCSY 2 $sample_2 isotropic 6776 1 7 CBCANH 2 $sample_2 isotropic 6776 1 8 CBCACONH 2 $sample_2 isotropic 6776 1 9 HNCA 2 $sample_2 isotropic 6776 1 10 HNCOCA 2 $sample_2 isotropic 6776 1 11 HNCO 2 $sample_2 isotropic 6776 1 12 HNHA 2 $sample_2 isotropic 6776 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET H H 1 8.248 0.003 . 1 . . . . 1 MET HN . 6776 1 2 . 1 1 1 1 MET HA H 1 4.507 0.000 . 1 . . . . 1 MET HA . 6776 1 3 . 1 1 1 1 MET HB2 H 1 2.092 0.002 . 2 . . . . 1 MET HB2 . 6776 1 4 . 1 1 1 1 MET HB3 H 1 1.978 0.011 . 2 . . . . 1 MET HB3 . 6776 1 5 . 1 1 1 1 MET HG2 H 1 2.569 0.001 . 2 . . . . 1 MET HG2 . 6776 1 6 . 1 1 1 1 MET HG3 H 1 2.532 0.001 . 2 . . . . 1 MET HG3 . 6776 1 7 . 1 1 1 1 MET HE1 H 1 2.094 0.000 . 1 . . . . 1 MET HE . 6776 1 8 . 1 1 1 1 MET HE2 H 1 2.094 0.000 . 1 . . . . 1 MET HE . 6776 1 9 . 1 1 1 1 MET HE3 H 1 2.094 0.000 . 1 . . . . 1 MET HE . 6776 1 10 . 1 1 1 1 MET C C 13 175.816 0.000 . 1 . . . . 1 MET C . 6776 1 11 . 1 1 1 1 MET CA C 13 55.232 0.000 . 1 . . . . 1 MET CA . 6776 1 12 . 1 1 1 1 MET CB C 13 33.763 0.000 . 1 . . . . 1 MET CB . 6776 1 13 . 1 1 1 1 MET CG C 13 31.742 0.000 . 1 . . . . 1 MET CG . 6776 1 14 . 1 1 1 1 MET CE C 13 16.913 0.000 . 1 . . . . 1 MET CE . 6776 1 15 . 1 1 1 1 MET N N 15 118.291 0.000 . 1 . . . . 1 MET N . 6776 1 16 . 1 1 2 2 GLY H H 1 8.322 0.000 . 1 . . . . 2 GLY HN . 6776 1 17 . 1 1 2 2 GLY HA2 H 1 4.179 0.002 . 2 . . . . 2 GLY HA1 . 6776 1 18 . 1 1 2 2 GLY HA3 H 1 3.768 0.001 . 2 . . . . 2 GLY HA2 . 6776 1 19 . 1 1 2 2 GLY C C 13 173.533 0.000 . 1 . . . . 2 GLY C . 6776 1 20 . 1 1 2 2 GLY CA C 13 45.448 0.000 . 1 . . . . 2 GLY CA . 6776 1 21 . 1 1 2 2 GLY N N 15 110.647 0.000 . 1 . . . . 2 GLY N . 6776 1 22 . 1 1 3 3 LEU H H 1 8.396 0.006 . 1 . . . . 3 LEU HN . 6776 1 23 . 1 1 3 3 LEU HA H 1 4.413 0.001 . 1 . . . . 3 LEU HA . 6776 1 24 . 1 1 3 3 LEU HB2 H 1 1.524 0.002 . 2 . . . . 3 LEU HB2 . 6776 1 25 . 1 1 3 3 LEU HB3 H 1 1.282 0.000 . 2 . . . . 3 LEU HB3 . 6776 1 26 . 1 1 3 3 LEU HG H 1 1.610 0.005 . 1 . . . . 3 LEU HG . 6776 1 27 . 1 1 3 3 LEU HD11 H 1 0.773 0.004 . 1 . . . . 3 LEU HD1 . 6776 1 28 . 1 1 3 3 LEU HD12 H 1 0.773 0.004 . 1 . . . . 3 LEU HD1 . 6776 1 29 . 1 1 3 3 LEU HD13 H 1 0.773 0.004 . 1 . . . . 3 LEU HD1 . 6776 1 30 . 1 1 3 3 LEU HD21 H 1 0.836 0.002 . 1 . . . . 3 LEU HD2 . 6776 1 31 . 1 1 3 3 LEU HD22 H 1 0.836 0.002 . 1 . . . . 3 LEU HD2 . 6776 1 32 . 1 1 3 3 LEU HD23 H 1 0.836 0.002 . 1 . . . . 3 LEU HD2 . 6776 1 33 . 1 1 3 3 LEU C C 13 175.161 0.000 . 1 . . . . 3 LEU C . 6776 1 34 . 1 1 3 3 LEU CA C 13 54.689 0.000 . 1 . . . . 3 LEU CA . 6776 1 35 . 1 1 3 3 LEU CB C 13 43.818 0.000 . 1 . . . . 3 LEU CB . 6776 1 36 . 1 1 3 3 LEU CG C 13 26.425 0.000 . 1 . . . . 3 LEU CG . 6776 1 37 . 1 1 3 3 LEU CD1 C 13 25.881 0.000 . 1 . . . . 3 LEU CD1 . 6776 1 38 . 1 1 3 3 LEU CD2 C 13 23.164 0.000 . 1 . . . . 3 LEU CD2 . 6776 1 39 . 1 1 3 3 LEU N N 15 121.888 0.000 . 1 . . . . 3 LEU N . 6776 1 40 . 1 1 4 4 LYS H H 1 8.998 0.002 . 1 . . . . 4 LYS HN . 6776 1 41 . 1 1 4 4 LYS HA H 1 4.367 0.001 . 1 . . . . 4 LYS HA . 6776 1 42 . 1 1 4 4 LYS HB2 H 1 1.961 0.002 . 2 . . . . 4 LYS HB2 . 6776 1 43 . 1 1 4 4 LYS HB3 H 1 1.635 0.001 . 2 . . . . 4 LYS HB3 . 6776 1 44 . 1 1 4 4 LYS HG2 H 1 1.412 0.004 . 2 . . . . 4 LYS HG2 . 6776 1 45 . 1 1 4 4 LYS HG3 H 1 1.385 0.000 . 2 . . . . 4 LYS HG3 . 6776 1 46 . 1 1 4 4 LYS HD2 H 1 1.479 0.001 . 2 . . . . 4 LYS HD2 . 6776 1 47 . 1 1 4 4 LYS HD3 H 1 1.443 0.001 . 2 . . . . 4 LYS HD3 . 6776 1 48 . 1 1 4 4 LYS HE2 H 1 2.934 0.011 . 2 . . . . 4 LYS HE2 . 6776 1 49 . 1 1 4 4 LYS HE3 H 1 2.879 0.006 . 2 . . . . 4 LYS HE3 . 6776 1 50 . 1 1 4 4 LYS C C 13 178.322 0.000 . 1 . . . . 4 LYS C . 6776 1 51 . 1 1 4 4 LYS CA C 13 52.243 0.000 . 1 . . . . 4 LYS CA . 6776 1 52 . 1 1 4 4 LYS CB C 13 34.306 0.000 . 1 . . . . 4 LYS CB . 6776 1 53 . 1 1 4 4 LYS CG C 13 24.522 0.000 . 1 . . . . 4 LYS CG . 6776 1 54 . 1 1 4 4 LYS CD C 13 27.784 0.000 . 1 . . . . 4 LYS CD . 6776 1 55 . 1 1 4 4 LYS CE C 13 42.459 0.000 . 1 . . . . 4 LYS CE . 6776 1 56 . 1 1 4 4 LYS N N 15 119.866 0.004 . 1 . . . . 4 LYS N . 6776 1 57 . 1 1 5 5 TRP H H 1 9.805 0.004 . 1 . . . . 5 TRP HN . 6776 1 58 . 1 1 5 5 TRP HA H 1 4.369 0.005 . 1 . . . . 5 TRP HA . 6776 1 59 . 1 1 5 5 TRP HB2 H 1 3.422 0.004 . 2 . . . . 5 TRP HB2 . 6776 1 60 . 1 1 5 5 TRP HB3 H 1 3.171 0.000 . 2 . . . . 5 TRP HB3 . 6776 1 61 . 1 1 5 5 TRP HD1 H 1 7.204 0.002 . 1 . . . . 5 TRP HD1 . 6776 1 62 . 1 1 5 5 TRP HE1 H 1 10.725 0.001 . 1 . . . . 5 TRP HE1 . 6776 1 63 . 1 1 5 5 TRP HE3 H 1 7.464 0.001 . 1 . . . . 5 TRP HE3 . 6776 1 64 . 1 1 5 5 TRP HZ2 H 1 7.338 0.001 . 1 . . . . 5 TRP HZ2 . 6776 1 65 . 1 1 5 5 TRP HZ3 H 1 6.892 0.002 . 1 . . . . 5 TRP HZ3 . 6776 1 66 . 1 1 5 5 TRP HH2 H 1 6.675 0.004 . 1 . . . . 5 TRP HH2 . 6776 1 67 . 1 1 5 5 TRP C C 13 176.327 0.000 . 1 . . . . 5 TRP C . 6776 1 68 . 1 1 5 5 TRP CA C 13 60.667 0.000 . 1 . . . . 5 TRP CA . 6776 1 69 . 1 1 5 5 TRP CB C 13 30.773 0.000 . 1 . . . . 5 TRP CB . 6776 1 70 . 1 1 5 5 TRP CD1 C 13 128.359 0.000 . 1 . . . . 5 TRP CD1 . 6776 1 71 . 1 1 5 5 TRP CE3 C 13 120.391 0.000 . 1 . . . . 5 TRP CE3 . 6776 1 72 . 1 1 5 5 TRP CZ2 C 13 115.469 0.000 . 1 . . . . 5 TRP CZ2 . 6776 1 73 . 1 1 5 5 TRP CZ3 C 13 122.031 0.000 . 1 . . . . 5 TRP CZ3 . 6776 1 74 . 1 1 5 5 TRP CH2 C 13 124.572 0.000 . 1 . . . . 5 TRP CH2 . 6776 1 75 . 1 1 5 5 TRP N N 15 119.409 0.016 . 1 . . . . 5 TRP N . 6776 1 76 . 1 1 5 5 TRP NE1 N 15 128.419 0.015 . 1 . . . . 5 TRP NE1 . 6776 1 77 . 1 1 6 6 THR H H 1 6.972 0.002 . 1 . . . . 6 THR HN . 6776 1 78 . 1 1 6 6 THR HA H 1 4.177 0.001 . 1 . . . . 6 THR HA . 6776 1 79 . 1 1 6 6 THR HB H 1 4.625 0.003 . 1 . . . . 6 THR HB . 6776 1 80 . 1 1 6 6 THR HG21 H 1 1.339 0.002 . 1 . . . . 6 THR HG2 . 6776 1 81 . 1 1 6 6 THR HG22 H 1 1.339 0.002 . 1 . . . . 6 THR HG2 . 6776 1 82 . 1 1 6 6 THR HG23 H 1 1.339 0.002 . 1 . . . . 6 THR HG2 . 6776 1 83 . 1 1 6 6 THR C C 13 176.167 0.000 . 1 . . . . 6 THR C . 6776 1 84 . 1 1 6 6 THR CA C 13 61.754 0.000 . 1 . . . . 6 THR CA . 6776 1 85 . 1 1 6 6 THR CB C 13 68.549 0.000 . 1 . . . . 6 THR CB . 6776 1 86 . 1 1 6 6 THR CG2 C 13 22.348 0.000 . 1 . . . . 6 THR CG2 . 6776 1 87 . 1 1 6 6 THR N N 15 128.183 0.000 . 1 . . . . 6 THR N . 6776 1 88 . 1 1 7 7 ASP H H 1 8.448 0.003 . 1 . . . . 7 ASP HN . 6776 1 89 . 1 1 7 7 ASP HA H 1 5.146 0.001 . 1 . . . . 7 ASP HA . 6776 1 90 . 1 1 7 7 ASP HB2 H 1 3.144 0.000 . 2 . . . . 7 ASP HB2 . 6776 1 91 . 1 1 7 7 ASP HB3 H 1 3.073 0.002 . 2 . . . . 7 ASP HB3 . 6776 1 92 . 1 1 7 7 ASP C C 13 176.247 0.000 . 1 . . . . 7 ASP C . 6776 1 93 . 1 1 7 7 ASP CA C 13 53.873 0.000 . 1 . . . . 7 ASP CA . 6776 1 94 . 1 1 7 7 ASP CB C 13 39.198 0.000 . 1 . . . . 7 ASP CB . 6776 1 95 . 1 1 7 7 ASP N N 15 128.408 0.000 . 1 . . . . 7 ASP N . 6776 1 96 . 1 1 8 8 SER H H 1 7.983 0.002 . 1 . . . . 8 SER HN . 6776 1 97 . 1 1 8 8 SER HA H 1 4.005 0.003 . 1 . . . . 8 SER HA . 6776 1 98 . 1 1 8 8 SER HB2 H 1 4.051 0.003 . 2 . . . . 8 SER HB2 . 6776 1 99 . 1 1 8 8 SER HB3 H 1 3.716 0.002 . 2 . . . . 8 SER HB3 . 6776 1 100 . 1 1 8 8 SER C C 13 176.534 0.000 . 1 . . . . 8 SER C . 6776 1 101 . 1 1 8 8 SER CA C 13 62.026 0.000 . 1 . . . . 8 SER CA . 6776 1 102 . 1 1 8 8 SER CB C 13 62.298 0.000 . 1 . . . . 8 SER CB . 6776 1 103 . 1 1 8 8 SER N N 15 114.918 0.000 . 1 . . . . 8 SER N . 6776 1 104 . 1 1 9 9 ARG H H 1 8.542 0.000 . 1 . . . . 9 ARG HN . 6776 1 105 . 1 1 9 9 ARG HA H 1 4.293 0.000 . 1 . . . . 9 ARG HA . 6776 1 106 . 1 1 9 9 ARG HB2 H 1 1.921 0.000 . 2 . . . . 9 ARG HB2 . 6776 1 107 . 1 1 9 9 ARG HB3 H 1 1.823 0.002 . 2 . . . . 9 ARG HB3 . 6776 1 108 . 1 1 9 9 ARG HG2 H 1 1.664 0.002 . 2 . . . . 9 ARG HG2 . 6776 1 109 . 1 1 9 9 ARG HG3 H 1 1.579 0.008 . 2 . . . . 9 ARG HG3 . 6776 1 110 . 1 1 9 9 ARG HD2 H 1 3.243 0.000 . 2 . . . . 9 ARG HD2 . 6776 1 111 . 1 1 9 9 ARG HD3 H 1 3.231 0.001 . 2 . . . . 9 ARG HD3 . 6776 1 112 . 1 1 9 9 ARG C C 13 177.460 0.000 . 1 . . . . 9 ARG C . 6776 1 113 . 1 1 9 9 ARG CA C 13 58.765 0.000 . 1 . . . . 9 ARG CA . 6776 1 114 . 1 1 9 9 ARG CB C 13 28.871 0.000 . 1 . . . . 9 ARG CB . 6776 1 115 . 1 1 9 9 ARG CG C 13 26.697 0.000 . 1 . . . . 9 ARG CG . 6776 1 116 . 1 1 9 9 ARG CD C 13 42.731 0.000 . 1 . . . . 9 ARG CD . 6776 1 117 . 1 1 9 9 ARG N N 15 120.759 0.014 . 1 . . . . 9 ARG N . 6776 1 118 . 1 1 10 10 GLU H H 1 9.239 0.000 . 1 . . . . 10 GLU HN . 6776 1 119 . 1 1 10 10 GLU HA H 1 3.961 0.001 . 1 . . . . 10 GLU HA . 6776 1 120 . 1 1 10 10 GLU HB2 H 1 2.146 0.004 . 2 . . . . 10 GLU HB2 . 6776 1 121 . 1 1 10 10 GLU HB3 H 1 1.916 0.004 . 2 . . . . 10 GLU HB3 . 6776 1 122 . 1 1 10 10 GLU HG2 H 1 2.558 0.000 . 2 . . . . 10 GLU HG2 . 6776 1 123 . 1 1 10 10 GLU HG3 H 1 2.273 0.001 . 2 . . . . 10 GLU HG3 . 6776 1 124 . 1 1 10 10 GLU C C 13 180.860 0.000 . 1 . . . . 10 GLU C . 6776 1 125 . 1 1 10 10 GLU CA C 13 60.939 0.000 . 1 . . . . 10 GLU CA . 6776 1 126 . 1 1 10 10 GLU CB C 13 29.414 0.000 . 1 . . . . 10 GLU CB . 6776 1 127 . 1 1 10 10 GLU CG C 13 37.567 0.000 . 1 . . . . 10 GLU CG . 6776 1 128 . 1 1 10 10 GLU N N 15 119.415 0.000 . 1 . . . . 10 GLU N . 6776 1 129 . 1 1 11 11 ILE H H 1 8.662 0.007 . 1 . . . . 11 ILE HN . 6776 1 130 . 1 1 11 11 ILE HA H 1 3.628 0.001 . 1 . . . . 11 ILE HA . 6776 1 131 . 1 1 11 11 ILE HB H 1 1.733 0.002 . 1 . . . . 11 ILE HB . 6776 1 132 . 1 1 11 11 ILE HG12 H 1 2.163 0.002 . 2 . . . . 11 ILE HG12 . 6776 1 133 . 1 1 11 11 ILE HG13 H 1 0.661 0.002 . 2 . . . . 11 ILE HG13 . 6776 1 134 . 1 1 11 11 ILE HG21 H 1 0.894 0.003 . 1 . . . . 11 ILE HG2 . 6776 1 135 . 1 1 11 11 ILE HG22 H 1 0.894 0.003 . 1 . . . . 11 ILE HG2 . 6776 1 136 . 1 1 11 11 ILE HG23 H 1 0.894 0.003 . 1 . . . . 11 ILE HG2 . 6776 1 137 . 1 1 11 11 ILE HD11 H 1 0.818 0.005 . 1 . . . . 11 ILE HD1 . 6776 1 138 . 1 1 11 11 ILE HD12 H 1 0.818 0.005 . 1 . . . . 11 ILE HD1 . 6776 1 139 . 1 1 11 11 ILE HD13 H 1 0.818 0.005 . 1 . . . . 11 ILE HD1 . 6776 1 140 . 1 1 11 11 ILE C C 13 177.492 0.000 . 1 . . . . 11 ILE C . 6776 1 141 . 1 1 11 11 ILE CA C 13 66.374 0.000 . 1 . . . . 11 ILE CA . 6776 1 142 . 1 1 11 11 ILE CB C 13 38.111 0.000 . 1 . . . . 11 ILE CB . 6776 1 143 . 1 1 11 11 ILE CG1 C 13 31.045 0.000 . 1 . . . . 11 ILE CG1 . 6776 1 144 . 1 1 11 11 ILE CG2 C 13 20.174 0.000 . 1 . . . . 11 ILE CG2 . 6776 1 145 . 1 1 11 11 ILE CD1 C 13 13.924 0.000 . 1 . . . . 11 ILE CD1 . 6776 1 146 . 1 1 11 11 ILE N N 15 118.966 0.003 . 1 . . . . 11 ILE N . 6776 1 147 . 1 1 12 12 GLY H H 1 8.637 0.001 . 1 . . . . 12 GLY HN . 6776 1 148 . 1 1 12 12 GLY HA2 H 1 3.611 0.001 . 2 . . . . 12 GLY HA1 . 6776 1 149 . 1 1 12 12 GLY HA3 H 1 3.763 0.001 . 2 . . . . 12 GLY HA2 . 6776 1 150 . 1 1 12 12 GLY C C 13 175.241 0.000 . 1 . . . . 12 GLY C . 6776 1 151 . 1 1 12 12 GLY CA C 13 48.166 0.000 . 1 . . . . 12 GLY CA . 6776 1 152 . 1 1 12 12 GLY N N 15 108.168 0.015 . 1 . . . . 12 GLY N . 6776 1 153 . 1 1 13 13 GLU H H 1 8.416 0.001 . 1 . . . . 13 GLU HN . 6776 1 154 . 1 1 13 13 GLU HA H 1 3.949 0.001 . 1 . . . . 13 GLU HA . 6776 1 155 . 1 1 13 13 GLU HB2 H 1 2.054 0.001 . 1 . . . . 13 GLU HB . 6776 1 156 . 1 1 13 13 GLU HB3 H 1 2.054 0.001 . 1 . . . . 13 GLU HB . 6776 1 157 . 1 1 13 13 GLU HG2 H 1 2.574 0.004 . 2 . . . . 13 GLU HG2 . 6776 1 158 . 1 1 13 13 GLU HG3 H 1 2.216 0.003 . 2 . . . . 13 GLU HG3 . 6776 1 159 . 1 1 13 13 GLU C C 13 178.801 0.000 . 1 . . . . 13 GLU C . 6776 1 160 . 1 1 13 13 GLU CA C 13 59.852 0.000 . 1 . . . . 13 GLU CA . 6776 1 161 . 1 1 13 13 GLU CB C 13 29.142 0.000 . 1 . . . . 13 GLU CB . 6776 1 162 . 1 1 13 13 GLU CG C 13 36.480 0.000 . 1 . . . . 13 GLU CG . 6776 1 163 . 1 1 13 13 GLU N N 15 118.965 0.000 . 1 . . . . 13 GLU N . 6776 1 164 . 1 1 14 14 ALA H H 1 7.814 0.000 . 1 . . . . 14 ALA HN . 6776 1 165 . 1 1 14 14 ALA HA H 1 4.165 0.001 . 1 . . . . 14 ALA HA . 6776 1 166 . 1 1 14 14 ALA HB1 H 1 1.539 0.002 . 1 . . . . 14 ALA HB . 6776 1 167 . 1 1 14 14 ALA HB2 H 1 1.539 0.002 . 1 . . . . 14 ALA HB . 6776 1 168 . 1 1 14 14 ALA HB3 H 1 1.539 0.002 . 1 . . . . 14 ALA HB . 6776 1 169 . 1 1 14 14 ALA C C 13 181.275 0.000 . 1 . . . . 14 ALA C . 6776 1 170 . 1 1 14 14 ALA CA C 13 54.960 0.000 . 1 . . . . 14 ALA CA . 6776 1 171 . 1 1 14 14 ALA CB C 13 18.272 0.000 . 1 . . . . 14 ALA CB . 6776 1 172 . 1 1 14 14 ALA N N 15 122.787 0.000 . 1 . . . . 14 ALA N . 6776 1 173 . 1 1 15 15 LEU H H 1 8.385 0.009 . 1 . . . . 15 LEU HN . 6776 1 174 . 1 1 15 15 LEU HA H 1 3.740 0.003 . 1 . . . . 15 LEU HA . 6776 1 175 . 1 1 15 15 LEU HB2 H 1 1.129 0.001 . 2 . . . . 15 LEU HB2 . 6776 1 176 . 1 1 15 15 LEU HB3 H 1 -0.153 0.003 . 2 . . . . 15 LEU HB3 . 6776 1 177 . 1 1 15 15 LEU HG H 1 0.768 0.001 . 1 . . . . 15 LEU HG . 6776 1 178 . 1 1 15 15 LEU HD11 H 1 1.630 0.005 . 1 . . . . 15 LEU HD1 . 6776 1 179 . 1 1 15 15 LEU HD12 H 1 1.630 0.005 . 1 . . . . 15 LEU HD1 . 6776 1 180 . 1 1 15 15 LEU HD13 H 1 1.630 0.005 . 1 . . . . 15 LEU HD1 . 6776 1 181 . 1 1 15 15 LEU HD21 H 1 0.795 0.003 . 1 . . . . 15 LEU HD2 . 6776 1 182 . 1 1 15 15 LEU HD22 H 1 0.795 0.003 . 1 . . . . 15 LEU HD2 . 6776 1 183 . 1 1 15 15 LEU HD23 H 1 0.795 0.003 . 1 . . . . 15 LEU HD2 . 6776 1 184 . 1 1 15 15 LEU C C 13 177.173 0.000 . 1 . . . . 15 LEU C . 6776 1 185 . 1 1 15 15 LEU CA C 13 57.678 0.000 . 1 . . . . 15 LEU CA . 6776 1 186 . 1 1 15 15 LEU CB C 13 40.557 0.000 . 1 . . . . 15 LEU CB . 6776 1 187 . 1 1 15 15 LEU CG C 13 27.512 0.000 . 1 . . . . 15 LEU CG . 6776 1 188 . 1 1 15 15 LEU CD1 C 13 26.425 0.000 . 1 . . . . 15 LEU CD1 . 6776 1 189 . 1 1 15 15 LEU CD2 C 13 22.620 0.000 . 1 . . . . 15 LEU CD2 . 6776 1 190 . 1 1 15 15 LEU N N 15 120.535 0.011 . 1 . . . . 15 LEU N . 6776 1 191 . 1 1 16 16 TYR H H 1 7.171 0.002 . 1 . . . . 16 TYR HN . 6776 1 192 . 1 1 16 16 TYR HA H 1 4.121 0.000 . 1 . . . . 16 TYR HA . 6776 1 193 . 1 1 16 16 TYR HB2 H 1 3.051 0.004 . 2 . . . . 16 TYR HB2 . 6776 1 194 . 1 1 16 16 TYR HB3 H 1 2.981 0.004 . 2 . . . . 16 TYR HB3 . 6776 1 195 . 1 1 16 16 TYR HD1 H 1 7.444 0.006 . 3 . . . . 16 TYR HD . 6776 1 196 . 1 1 16 16 TYR HD2 H 1 7.444 0.006 . 3 . . . . 16 TYR HD . 6776 1 197 . 1 1 16 16 TYR HE1 H 1 7.005 0.004 . 3 . . . . 16 TYR HE . 6776 1 198 . 1 1 16 16 TYR HE2 H 1 7.005 0.004 . 3 . . . . 16 TYR HE . 6776 1 199 . 1 1 16 16 TYR C C 13 176.806 0.000 . 1 . . . . 16 TYR C . 6776 1 200 . 1 1 16 16 TYR CA C 13 60.396 0.000 . 1 . . . . 16 TYR CA . 6776 1 201 . 1 1 16 16 TYR CB C 13 38.111 0.000 . 1 . . . . 16 TYR CB . 6776 1 202 . 1 1 16 16 TYR CD1 C 13 133.281 0.000 . 3 . . . . 16 TYR CD1 . 6776 1 203 . 1 1 16 16 TYR CD2 C 13 133.281 0.000 . 3 . . . . 16 TYR CD2 . 6776 1 204 . 1 1 16 16 TYR CE1 C 13 118.516 0.000 . 3 . . . . 16 TYR CE1 . 6776 1 205 . 1 1 16 16 TYR CE2 C 13 118.516 0.000 . 3 . . . . 16 TYR CE2 . 6776 1 206 . 1 1 16 16 TYR N N 15 118.062 0.012 . 1 . . . . 16 TYR N . 6776 1 207 . 1 1 17 17 ASP H H 1 7.539 0.001 . 1 . . . . 17 ASP HN . 6776 1 208 . 1 1 17 17 ASP HA H 1 4.083 0.000 . 1 . . . . 17 ASP HA . 6776 1 209 . 1 1 17 17 ASP HB2 H 1 2.633 0.000 . 2 . . . . 17 ASP HB2 . 6776 1 210 . 1 1 17 17 ASP HB3 H 1 2.503 0.000 . 2 . . . . 17 ASP HB3 . 6776 1 211 . 1 1 17 17 ASP C C 13 177.971 0.000 . 1 . . . . 17 ASP C . 6776 1 212 . 1 1 17 17 ASP CA C 13 56.319 0.000 . 1 . . . . 17 ASP CA . 6776 1 213 . 1 1 17 17 ASP CB C 13 41.683 0.000 . 1 . . . . 17 ASP CB . 6776 1 214 . 1 1 17 17 ASP N N 15 114.697 0.008 . 1 . . . . 17 ASP N . 6776 1 215 . 1 1 18 18 ALA H H 1 7.622 0.000 . 1 . . . . 18 ALA HN . 6776 1 216 . 1 1 18 18 ALA HA H 1 3.852 0.000 . 1 . . . . 18 ALA HA . 6776 1 217 . 1 1 18 18 ALA HB1 H 1 0.886 0.001 . 1 . . . . 18 ALA HB . 6776 1 218 . 1 1 18 18 ALA HB2 H 1 0.886 0.001 . 1 . . . . 18 ALA HB . 6776 1 219 . 1 1 18 18 ALA HB3 H 1 0.886 0.001 . 1 . . . . 18 ALA HB . 6776 1 220 . 1 1 18 18 ALA C C 13 177.684 0.000 . 1 . . . . 18 ALA C . 6776 1 221 . 1 1 18 18 ALA CA C 13 53.798 0.000 . 1 . . . . 18 ALA CA . 6776 1 222 . 1 1 18 18 ALA CB C 13 18.815 0.000 . 1 . . . . 18 ALA CB . 6776 1 223 . 1 1 18 18 ALA N N 15 119.415 0.000 . 1 . . . . 18 ALA N . 6776 1 224 . 1 1 19 19 TYR H H 1 7.889 0.008 . 1 . . . . 19 TYR HN . 6776 1 225 . 1 1 19 19 TYR HA H 1 4.906 0.007 . 1 . . . . 19 TYR HA . 6776 1 226 . 1 1 19 19 TYR HB2 H 1 3.000 0.001 . 2 . . . . 19 TYR HB2 . 6776 1 227 . 1 1 19 19 TYR HB3 H 1 3.036 0.018 . 2 . . . . 19 TYR HB3 . 6776 1 228 . 1 1 19 19 TYR HD1 H 1 6.884 0.001 . 3 . . . . 19 TYR HD . 6776 1 229 . 1 1 19 19 TYR HD2 H 1 6.884 0.001 . 3 . . . . 19 TYR HD . 6776 1 230 . 1 1 19 19 TYR HE1 H 1 6.279 0.002 . 3 . . . . 19 TYR HE . 6776 1 231 . 1 1 19 19 TYR HE2 H 1 6.279 0.002 . 3 . . . . 19 TYR HE . 6776 1 232 . 1 1 19 19 TYR CA C 13 55.232 0.000 . 1 . . . . 19 TYR CA . 6776 1 233 . 1 1 19 19 TYR CB C 13 38.383 0.000 . 1 . . . . 19 TYR CB . 6776 1 234 . 1 1 19 19 TYR CD1 C 13 133.749 0.000 . 3 . . . . 19 TYR CD1 . 6776 1 235 . 1 1 19 19 TYR CD2 C 13 133.749 0.000 . 3 . . . . 19 TYR CD2 . 6776 1 236 . 1 1 19 19 TYR CE1 C 13 116.875 0.000 . 3 . . . . 19 TYR CE1 . 6776 1 237 . 1 1 19 19 TYR CE2 C 13 116.875 0.000 . 3 . . . . 19 TYR CE2 . 6776 1 238 . 1 1 19 19 TYR N N 15 116.040 0.009 . 1 . . . . 19 TYR N . 6776 1 239 . 1 1 20 20 PRO HA H 1 4.409 0.001 . 1 . . . . 20 PRO HA . 6776 1 240 . 1 1 20 20 PRO HB2 H 1 2.077 0.000 . 2 . . . . 20 PRO HB2 . 6776 1 241 . 1 1 20 20 PRO HB3 H 1 1.852 0.000 . 2 . . . . 20 PRO HB3 . 6776 1 242 . 1 1 20 20 PRO HG2 H 1 1.771 0.000 . 2 . . . . 20 PRO HG2 . 6776 1 243 . 1 1 20 20 PRO HG3 H 1 1.890 0.001 . 2 . . . . 20 PRO HG3 . 6776 1 244 . 1 1 20 20 PRO HD2 H 1 3.408 0.002 . 2 . . . . 20 PRO HD2 . 6776 1 245 . 1 1 20 20 PRO HD3 H 1 3.241 0.001 . 2 . . . . 20 PRO HD3 . 6776 1 246 . 1 1 20 20 PRO C C 13 177.412 0.000 . 1 . . . . 20 PRO C . 6776 1 247 . 1 1 20 20 PRO CA C 13 65.016 0.000 . 1 . . . . 20 PRO CA . 6776 1 248 . 1 1 20 20 PRO CB C 13 31.860 0.000 . 1 . . . . 20 PRO CB . 6776 1 249 . 1 1 20 20 PRO CG C 13 26.968 0.000 . 1 . . . . 20 PRO CG . 6776 1 250 . 1 1 20 20 PRO CD C 13 50.069 0.000 . 1 . . . . 20 PRO CD . 6776 1 251 . 1 1 21 21 ASP H H 1 8.512 0.002 . 1 . . . . 21 ASP HN . 6776 1 252 . 1 1 21 21 ASP HA H 1 4.770 0.006 . 1 . . . . 21 ASP HA . 6776 1 253 . 1 1 21 21 ASP HB2 H 1 2.643 0.000 . 2 . . . . 21 ASP HB2 . 6776 1 254 . 1 1 21 21 ASP HB3 H 1 2.780 0.000 . 2 . . . . 21 ASP HB3 . 6776 1 255 . 1 1 21 21 ASP C C 13 176.055 0.000 . 1 . . . . 21 ASP C . 6776 1 256 . 1 1 21 21 ASP CA C 13 53.798 0.000 . 1 . . . . 21 ASP CA . 6776 1 257 . 1 1 21 21 ASP CB C 13 40.828 0.000 . 1 . . . . 21 ASP CB . 6776 1 258 . 1 1 21 21 ASP N N 15 115.597 0.009 . 1 . . . . 21 ASP N . 6776 1 259 . 1 1 22 22 LEU H H 1 7.285 0.000 . 1 . . . . 22 LEU HN . 6776 1 260 . 1 1 22 22 LEU HA H 1 4.363 0.001 . 1 . . . . 22 LEU HA . 6776 1 261 . 1 1 22 22 LEU HB2 H 1 1.734 0.003 . 2 . . . . 22 LEU HB2 . 6776 1 262 . 1 1 22 22 LEU HB3 H 1 1.542 0.002 . 2 . . . . 22 LEU HB3 . 6776 1 263 . 1 1 22 22 LEU HG H 1 1.453 0.003 . 1 . . . . 22 LEU HG . 6776 1 264 . 1 1 22 22 LEU HD11 H 1 0.613 0.002 . 1 . . . . 22 LEU HD1 . 6776 1 265 . 1 1 22 22 LEU HD12 H 1 0.613 0.002 . 1 . . . . 22 LEU HD1 . 6776 1 266 . 1 1 22 22 LEU HD13 H 1 0.613 0.002 . 1 . . . . 22 LEU HD1 . 6776 1 267 . 1 1 22 22 LEU HD21 H 1 0.683 0.002 . 1 . . . . 22 LEU HD2 . 6776 1 268 . 1 1 22 22 LEU HD22 H 1 0.683 0.002 . 1 . . . . 22 LEU HD2 . 6776 1 269 . 1 1 22 22 LEU HD23 H 1 0.683 0.002 . 1 . . . . 22 LEU HD2 . 6776 1 270 . 1 1 22 22 LEU C C 13 175.736 0.000 . 1 . . . . 22 LEU C . 6776 1 271 . 1 1 22 22 LEU CA C 13 54.145 0.000 . 1 . . . . 22 LEU CA . 6776 1 272 . 1 1 22 22 LEU CB C 13 43.818 0.000 . 1 . . . . 22 LEU CB . 6776 1 273 . 1 1 22 22 LEU CG C 13 26.968 0.000 . 1 . . . . 22 LEU CG . 6776 1 274 . 1 1 22 22 LEU CD1 C 13 25.066 0.000 . 1 . . . . 22 LEU CD1 . 6776 1 275 . 1 1 22 22 LEU CD2 C 13 24.522 0.000 . 1 . . . . 22 LEU CD2 . 6776 1 276 . 1 1 22 22 LEU N N 15 121.658 0.014 . 1 . . . . 22 LEU N . 6776 1 277 . 1 1 23 23 ASP H H 1 8.483 0.000 . 1 . . . . 23 ASP HN . 6776 1 278 . 1 1 23 23 ASP HA H 1 4.903 0.001 . 1 . . . . 23 ASP HA . 6776 1 279 . 1 1 23 23 ASP HB2 H 1 2.853 0.004 . 2 . . . . 23 ASP HB2 . 6776 1 280 . 1 1 23 23 ASP HB3 H 1 2.696 0.000 . 2 . . . . 23 ASP HB3 . 6776 1 281 . 1 1 23 23 ASP CA C 13 50.340 0.000 . 1 . . . . 23 ASP CA . 6776 1 282 . 1 1 23 23 ASP CB C 13 41.644 0.000 . 1 . . . . 23 ASP CB . 6776 1 283 . 1 1 23 23 ASP N N 15 123.917 0.015 . 1 . . . . 23 ASP N . 6776 1 284 . 1 1 24 24 PRO HA H 1 3.460 0.003 . 1 . . . . 24 PRO HA . 6776 1 285 . 1 1 24 24 PRO HB2 H 1 1.209 0.001 . 2 . . . . 24 PRO HB2 . 6776 1 286 . 1 1 24 24 PRO HB3 H 1 0.444 0.001 . 2 . . . . 24 PRO HB3 . 6776 1 287 . 1 1 24 24 PRO HG2 H 1 1.475 0.002 . 2 . . . . 24 PRO HG2 . 6776 1 288 . 1 1 24 24 PRO HG3 H 1 0.925 0.002 . 2 . . . . 24 PRO HG3 . 6776 1 289 . 1 1 24 24 PRO HD2 H 1 3.875 0.002 . 2 . . . . 24 PRO HD2 . 6776 1 290 . 1 1 24 24 PRO HD3 H 1 3.814 0.000 . 2 . . . . 24 PRO HD3 . 6776 1 291 . 1 1 24 24 PRO C C 13 176.726 0.000 . 1 . . . . 24 PRO C . 6776 1 292 . 1 1 24 24 PRO CA C 13 63.657 0.000 . 1 . . . . 24 PRO CA . 6776 1 293 . 1 1 24 24 PRO CB C 13 30.501 0.000 . 1 . . . . 24 PRO CB . 6776 1 294 . 1 1 24 24 PRO CG C 13 26.697 0.000 . 1 . . . . 24 PRO CG . 6776 1 295 . 1 1 24 24 PRO CD C 13 50.884 0.000 . 1 . . . . 24 PRO CD . 6776 1 296 . 1 1 25 25 LYS H H 1 8.038 0.001 . 1 . . . . 25 LYS HN . 6776 1 297 . 1 1 25 25 LYS HA H 1 3.966 0.002 . 1 . . . . 25 LYS HA . 6776 1 298 . 1 1 25 25 LYS HB2 H 1 1.853 0.005 . 2 . . . . 25 LYS HB2 . 6776 1 299 . 1 1 25 25 LYS HB3 H 1 1.778 0.001 . 2 . . . . 25 LYS HB3 . 6776 1 300 . 1 1 25 25 LYS HG2 H 1 1.421 0.003 . 1 . . . . 25 LYS HG . 6776 1 301 . 1 1 25 25 LYS HG3 H 1 1.421 0.003 . 1 . . . . 25 LYS HG . 6776 1 302 . 1 1 25 25 LYS HD2 H 1 1.781 0.001 . 2 . . . . 25 LYS HD2 . 6776 1 303 . 1 1 25 25 LYS HD3 H 1 1.721 0.004 . 2 . . . . 25 LYS HD3 . 6776 1 304 . 1 1 25 25 LYS HE2 H 1 3.040 0.003 . 1 . . . . 25 LYS HE . 6776 1 305 . 1 1 25 25 LYS HE3 H 1 3.040 0.003 . 1 . . . . 25 LYS HE . 6776 1 306 . 1 1 25 25 LYS C C 13 177.811 0.000 . 1 . . . . 25 LYS C . 6776 1 307 . 1 1 25 25 LYS CA C 13 58.765 0.000 . 1 . . . . 25 LYS CA . 6776 1 308 . 1 1 25 25 LYS CB C 13 31.588 0.000 . 1 . . . . 25 LYS CB . 6776 1 309 . 1 1 25 25 LYS CG C 13 25.610 0.000 . 1 . . . . 25 LYS CG . 6776 1 310 . 1 1 25 25 LYS CD C 13 28.871 0.000 . 1 . . . . 25 LYS CD . 6776 1 311 . 1 1 25 25 LYS CE C 13 41.100 0.000 . 1 . . . . 25 LYS CE . 6776 1 312 . 1 1 25 25 LYS N N 15 115.813 0.020 . 1 . . . . 25 LYS N . 6776 1 313 . 1 1 26 26 THR H H 1 7.810 0.002 . 1 . . . . 26 THR HN . 6776 1 314 . 1 1 26 26 THR HA H 1 4.425 0.001 . 1 . . . . 26 THR HA . 6776 1 315 . 1 1 26 26 THR HB H 1 4.477 0.000 . 1 . . . . 26 THR HB . 6776 1 316 . 1 1 26 26 THR HG21 H 1 1.135 0.001 . 1 . . . . 26 THR HG2 . 6776 1 317 . 1 1 26 26 THR HG22 H 1 1.135 0.001 . 1 . . . . 26 THR HG2 . 6776 1 318 . 1 1 26 26 THR HG23 H 1 1.135 0.001 . 1 . . . . 26 THR HG2 . 6776 1 319 . 1 1 26 26 THR C C 13 174.715 0.000 . 1 . . . . 26 THR C . 6776 1 320 . 1 1 26 26 THR CA C 13 60.939 0.000 . 1 . . . . 26 THR CA . 6776 1 321 . 1 1 26 26 THR CB C 13 69.907 0.000 . 1 . . . . 26 THR CB . 6776 1 322 . 1 1 26 26 THR CG2 C 13 21.533 0.000 . 1 . . . . 26 THR CG2 . 6776 1 323 . 1 1 26 26 THR N N 15 106.375 0.001 . 1 . . . . 26 THR N . 6776 1 324 . 1 1 27 27 VAL H H 1 6.794 0.000 . 1 . . . . 27 VAL HN . 6776 1 325 . 1 1 27 27 VAL HA H 1 4.047 0.000 . 1 . . . . 27 VAL HA . 6776 1 326 . 1 1 27 27 VAL HB H 1 2.071 0.002 . 1 . . . . 27 VAL HB . 6776 1 327 . 1 1 27 27 VAL HG11 H 1 1.013 0.001 . 1 . . . . 27 VAL HG1 . 6776 1 328 . 1 1 27 27 VAL HG12 H 1 1.013 0.001 . 1 . . . . 27 VAL HG1 . 6776 1 329 . 1 1 27 27 VAL HG13 H 1 1.013 0.001 . 1 . . . . 27 VAL HG1 . 6776 1 330 . 1 1 27 27 VAL HG21 H 1 0.938 0.001 . 1 . . . . 27 VAL HG2 . 6776 1 331 . 1 1 27 27 VAL HG22 H 1 0.938 0.001 . 1 . . . . 27 VAL HG2 . 6776 1 332 . 1 1 27 27 VAL HG23 H 1 0.938 0.001 . 1 . . . . 27 VAL HG2 . 6776 1 333 . 1 1 27 27 VAL C C 13 175.577 0.000 . 2 . . . . 27 VAL C . 6776 1 334 . 1 1 27 27 VAL CA C 13 62.570 0.000 . 1 . . . . 27 VAL CA . 6776 1 335 . 1 1 27 27 VAL CB C 13 33.219 0.000 . 1 . . . . 27 VAL CB . 6776 1 336 . 1 1 27 27 VAL CG1 C 13 22.620 0.000 . 1 . . . . 27 VAL CG1 . 6776 1 337 . 1 1 27 27 VAL CG2 C 13 22.077 0.000 . 1 . . . . 27 VAL CG2 . 6776 1 338 . 1 1 27 27 VAL N N 15 121.667 0.009 . 1 . . . . 27 VAL N . 6776 1 339 . 1 1 28 28 ARG H H 1 8.907 0.003 . 1 . . . . 28 ARG HN . 6776 1 340 . 1 1 28 28 ARG HA H 1 4.499 0.004 . 1 . . . . 28 ARG HA . 6776 1 341 . 1 1 28 28 ARG HB2 H 1 1.928 0.001 . 2 . . . . 28 ARG HB2 . 6776 1 342 . 1 1 28 28 ARG HB3 H 1 1.752 0.002 . 2 . . . . 28 ARG HB3 . 6776 1 343 . 1 1 28 28 ARG HG2 H 1 1.789 0.007 . 2 . . . . 28 ARG HG2 . 6776 1 344 . 1 1 28 28 ARG HG3 H 1 1.698 0.004 . 2 . . . . 28 ARG HG3 . 6776 1 345 . 1 1 28 28 ARG HD2 H 1 3.247 0.000 . 2 . . . . 28 ARG HD2 . 6776 1 346 . 1 1 28 28 ARG HD3 H 1 3.189 0.001 . 2 . . . . 28 ARG HD3 . 6776 1 347 . 1 1 28 28 ARG CA C 13 54.417 0.000 . 1 . . . . 28 ARG CA . 6776 1 348 . 1 1 28 28 ARG CB C 13 31.317 0.000 . 1 . . . . 28 ARG CB . 6776 1 349 . 1 1 28 28 ARG CG C 13 26.968 0.000 . 1 . . . . 28 ARG CG . 6776 1 350 . 1 1 28 28 ARG CD C 13 43.546 0.000 . 1 . . . . 28 ARG CD . 6776 1 351 . 1 1 28 28 ARG N N 15 125.035 0.000 . 1 . . . . 28 ARG N . 6776 1 352 . 1 1 29 29 PHE H H 1 8.983 0.000 . 1 . . . . 29 PHE HN . 6776 1 353 . 1 1 29 29 PHE HA H 1 4.418 0.000 . 1 . . . . 29 PHE HA . 6776 1 354 . 1 1 29 29 PHE HB2 H 1 3.197 0.000 . 2 . . . . 29 PHE HB . 6776 1 355 . 1 1 29 29 PHE HB3 H 1 3.197 0.000 . 2 . . . . 29 PHE HB . 6776 1 356 . 1 1 29 29 PHE HD1 H 1 7.285 0.005 . 3 . . . . 29 PHE HD . 6776 1 357 . 1 1 29 29 PHE HD2 H 1 7.285 0.005 . 3 . . . . 29 PHE HD . 6776 1 358 . 1 1 29 29 PHE HE1 H 1 7.390 0.006 . 3 . . . . 29 PHE HE . 6776 1 359 . 1 1 29 29 PHE HE2 H 1 7.390 0.006 . 3 . . . . 29 PHE HE . 6776 1 360 . 1 1 29 29 PHE HZ H 1 7.305 0.002 . 1 . . . . 29 PHE HZ . 6776 1 361 . 1 1 29 29 PHE CA C 13 60.124 0.000 . 1 . . . . 29 PHE CA . 6776 1 362 . 1 1 29 29 PHE CB C 13 37.295 0.000 . 1 . . . . 29 PHE CB . 6776 1 363 . 1 1 29 29 PHE CD1 C 13 130.468 0.000 . 3 . . . . 29 PHE CD1 . 6776 1 364 . 1 1 29 29 PHE CD2 C 13 130.468 0.000 . 3 . . . . 29 PHE CD2 . 6776 1 365 . 1 1 29 29 PHE CE1 C 13 131.874 0.000 . 3 . . . . 29 PHE CE1 . 6776 1 366 . 1 1 29 29 PHE CE2 C 13 131.874 0.000 . 3 . . . . 29 PHE CE2 . 6776 1 367 . 1 1 29 29 PHE CZ C 13 130.000 0.000 . 1 . . . . 29 PHE CZ . 6776 1 368 . 1 1 29 29 PHE N N 15 124.186 0.000 . 1 . . . . 29 PHE N . 6776 1 369 . 1 1 30 30 THR H H 1 8.002 0.000 . 1 . . . . 30 THR HN . 6776 1 370 . 1 1 30 30 THR HA H 1 3.958 0.002 . 1 . . . . 30 THR HA . 6776 1 371 . 1 1 30 30 THR HB H 1 4.095 0.001 . 1 . . . . 30 THR HB . 6776 1 372 . 1 1 30 30 THR HG21 H 1 1.216 0.002 . 1 . . . . 30 THR HG2 . 6776 1 373 . 1 1 30 30 THR HG22 H 1 1.216 0.002 . 1 . . . . 30 THR HG2 . 6776 1 374 . 1 1 30 30 THR HG23 H 1 1.216 0.002 . 1 . . . . 30 THR HG2 . 6776 1 375 . 1 1 30 30 THR C C 13 176.630 0.000 . 1 . . . . 30 THR C . 6776 1 376 . 1 1 30 30 THR CA C 13 65.016 0.000 . 1 . . . . 30 THR CA . 6776 1 377 . 1 1 30 30 THR CB C 13 68.005 0.000 . 1 . . . . 30 THR CB . 6776 1 378 . 1 1 30 30 THR CG2 C 13 22.077 0.000 . 1 . . . . 30 THR CG2 . 6776 1 379 . 1 1 30 30 THR N N 15 109.709 0.000 . 1 . . . . 30 THR N . 6776 1 380 . 1 1 31 31 ASP H H 1 6.634 0.007 . 1 . . . . 31 ASP HN . 6776 1 381 . 1 1 31 31 ASP HA H 1 4.140 0.000 . 1 . . . . 31 ASP HA . 6776 1 382 . 1 1 31 31 ASP HB2 H 1 2.249 0.004 . 2 . . . . 31 ASP HB2 . 6776 1 383 . 1 1 31 31 ASP HB3 H 1 1.800 0.003 . 2 . . . . 31 ASP HB3 . 6776 1 384 . 1 1 31 31 ASP C C 13 175.529 0.000 . 1 . . . . 31 ASP C . 6776 1 385 . 1 1 31 31 ASP CA C 13 56.047 0.000 . 1 . . . . 31 ASP CA . 6776 1 386 . 1 1 31 31 ASP CB C 13 40.557 0.000 . 1 . . . . 31 ASP CB . 6776 1 387 . 1 1 31 31 ASP N N 15 121.438 0.000 . 1 . . . . 31 ASP N . 6776 1 388 . 1 1 32 32 MET H H 1 7.539 0.003 . 1 . . . . 32 MET HN . 6776 1 389 . 1 1 32 32 MET HA H 1 3.631 0.001 . 1 . . . . 32 MET HA . 6776 1 390 . 1 1 32 32 MET HB2 H 1 2.187 0.002 . 2 . . . . 32 MET HB2 . 6776 1 391 . 1 1 32 32 MET HB3 H 1 2.067 0.002 . 2 . . . . 32 MET HB3 . 6776 1 392 . 1 1 32 32 MET HG2 H 1 2.803 0.007 . 2 . . . . 32 MET HG2 . 6776 1 393 . 1 1 32 32 MET HG3 H 1 2.700 0.006 . 2 . . . . 32 MET HG3 . 6776 1 394 . 1 1 32 32 MET HE1 H 1 2.278 0.000 . 1 . . . . 32 MET HE . 6776 1 395 . 1 1 32 32 MET HE2 H 1 2.278 0.000 . 1 . . . . 32 MET HE . 6776 1 396 . 1 1 32 32 MET HE3 H 1 2.278 0.000 . 1 . . . . 32 MET HE . 6776 1 397 . 1 1 32 32 MET C C 13 176.916 0.000 . 1 . . . . 32 MET C . 6776 1 398 . 1 1 32 32 MET CA C 13 59.037 0.000 . 1 . . . . 32 MET CA . 6776 1 399 . 1 1 32 32 MET CB C 13 34.034 0.000 . 1 . . . . 32 MET CB . 6776 1 400 . 1 1 32 32 MET CG C 13 32.675 0.000 . 1 . . . . 32 MET CG . 6776 1 401 . 1 1 32 32 MET CE C 13 18.000 0.000 . 1 . . . . 32 MET CE . 6776 1 402 . 1 1 32 32 MET N N 15 116.497 0.016 . 1 . . . . 32 MET N . 6776 1 403 . 1 1 33 33 HIS H H 1 8.225 0.000 . 1 . . . . 33 HIS HN . 6776 1 404 . 1 1 33 33 HIS HA H 1 3.990 0.001 . 1 . . . . 33 HIS HA . 6776 1 405 . 1 1 33 33 HIS HB2 H 1 3.134 0.001 . 1 . . . . 33 HIS HB . 6776 1 406 . 1 1 33 33 HIS HB3 H 1 3.134 0.001 . 1 . . . . 33 HIS HB . 6776 1 407 . 1 1 33 33 HIS HD2 H 1 6.945 0.003 . 1 . . . . 33 HIS HD2 . 6776 1 408 . 1 1 33 33 HIS HE1 H 1 7.867 0.006 . 1 . . . . 33 HIS HE1 . 6776 1 409 . 1 1 33 33 HIS C C 13 176.231 0.000 . 1 . . . . 33 HIS C . 6776 1 410 . 1 1 33 33 HIS CA C 13 61.754 0.000 . 1 . . . . 33 HIS CA . 6776 1 411 . 1 1 33 33 HIS CB C 13 31.045 0.000 . 1 . . . . 33 HIS CB . 6776 1 412 . 1 1 33 33 HIS CD2 C 13 118.750 0.000 . 1 . . . . 33 HIS CD2 . 6776 1 413 . 1 1 33 33 HIS CE1 C 13 138.905 0.000 . 1 . . . . 33 HIS CE1 . 6776 1 414 . 1 1 33 33 HIS N N 15 116.043 0.000 . 1 . . . . 33 HIS N . 6776 1 415 . 1 1 34 34 GLN H H 1 7.055 0.000 . 1 . . . . 34 GLN HN . 6776 1 416 . 1 1 34 34 GLN HA H 1 3.796 0.000 . 1 . . . . 34 GLN HA . 6776 1 417 . 1 1 34 34 GLN HB2 H 1 2.218 0.000 . 2 . . . . 34 GLN HB2 . 6776 1 418 . 1 1 34 34 GLN HB3 H 1 2.111 0.000 . 2 . . . . 34 GLN HB3 . 6776 1 419 . 1 1 34 34 GLN HG2 H 1 2.452 0.002 . 1 . . . . 34 GLN HG . 6776 1 420 . 1 1 34 34 GLN HG3 H 1 2.452 0.002 . 1 . . . . 34 GLN HG . 6776 1 421 . 1 1 34 34 GLN HE21 H 1 7.807 0.000 . 2 . . . . 34 GLN HE21 . 6776 1 422 . 1 1 34 34 GLN HE22 H 1 6.843 0.000 . 2 . . . . 34 GLN HE22 . 6776 1 423 . 1 1 34 34 GLN C C 13 177.444 0.000 . 1 . . . . 34 GLN C . 6776 1 424 . 1 1 34 34 GLN CA C 13 58.765 0.000 . 1 . . . . 34 GLN CA . 6776 1 425 . 1 1 34 34 GLN CB C 13 28.055 0.000 . 1 . . . . 34 GLN CB . 6776 1 426 . 1 1 34 34 GLN CG C 13 33.491 0.000 . 1 . . . . 34 GLN CG . 6776 1 427 . 1 1 34 34 GLN N N 15 118.066 0.000 . 1 . . . . 34 GLN N . 6776 1 428 . 1 1 34 34 GLN NE2 N 15 115.352 0.036 . 1 . . . . 34 GLN NE2 . 6776 1 429 . 1 1 35 35 TRP H H 1 7.840 0.004 . 1 . . . . 35 TRP HN . 6776 1 430 . 1 1 35 35 TRP HA H 1 4.669 0.002 . 1 . . . . 35 TRP HA . 6776 1 431 . 1 1 35 35 TRP HB2 H 1 3.282 0.002 . 2 . . . . 35 TRP HB2 . 6776 1 432 . 1 1 35 35 TRP HB3 H 1 3.076 0.003 . 2 . . . . 35 TRP HB3 . 6776 1 433 . 1 1 35 35 TRP HD1 H 1 7.146 0.014 . 1 . . . . 35 TRP HD1 . 6776 1 434 . 1 1 35 35 TRP HE1 H 1 9.840 0.001 . 1 . . . . 35 TRP HE1 . 6776 1 435 . 1 1 35 35 TRP HE3 H 1 7.173 0.000 . 1 . . . . 35 TRP HE3 . 6776 1 436 . 1 1 35 35 TRP HZ2 H 1 7.321 0.002 . 1 . . . . 35 TRP HZ2 . 6776 1 437 . 1 1 35 35 TRP HZ3 H 1 7.040 0.000 . 1 . . . . 35 TRP HZ3 . 6776 1 438 . 1 1 35 35 TRP HH2 H 1 7.168 0.002 . 1 . . . . 35 TRP HH2 . 6776 1 439 . 1 1 35 35 TRP C C 13 180.094 0.000 . 1 . . . . 35 TRP C . 6776 1 440 . 1 1 35 35 TRP CA C 13 57.678 0.000 . 1 . . . . 35 TRP CA . 6776 1 441 . 1 1 35 35 TRP CB C 13 28.871 0.000 . 1 . . . . 35 TRP CB . 6776 1 442 . 1 1 35 35 TRP CD1 C 13 124.609 0.000 . 1 . . . . 35 TRP CD1 . 6776 1 443 . 1 1 35 35 TRP CE3 C 13 118.750 0.000 . 1 . . . . 35 TRP CE3 . 6776 1 444 . 1 1 35 35 TRP CZ2 C 13 114.063 0.000 . 1 . . . . 35 TRP CZ2 . 6776 1 445 . 1 1 35 35 TRP CZ3 C 13 121.328 0.000 . 1 . . . . 35 TRP CZ3 . 6776 1 446 . 1 1 35 35 TRP CH2 C 13 124.609 0.000 . 1 . . . . 35 TRP CH2 . 6776 1 447 . 1 1 35 35 TRP N N 15 118.516 0.000 . 1 . . . . 35 TRP N . 6776 1 448 . 1 1 35 35 TRP NE1 N 15 127.284 0.000 . 1 . . . . 35 TRP NE1 . 6776 1 449 . 1 1 36 36 ILE H H 1 8.271 0.010 . 1 . . . . 36 ILE HN . 6776 1 450 . 1 1 36 36 ILE HA H 1 3.406 0.005 . 1 . . . . 36 ILE HA . 6776 1 451 . 1 1 36 36 ILE HB H 1 1.690 0.004 . 1 . . . . 36 ILE HB . 6776 1 452 . 1 1 36 36 ILE HG12 H 1 2.094 0.003 . 2 . . . . 36 ILE HG12 . 6776 1 453 . 1 1 36 36 ILE HG13 H 1 0.721 0.005 . 2 . . . . 36 ILE HG13 . 6776 1 454 . 1 1 36 36 ILE HG21 H 1 1.144 0.003 . 1 . . . . 36 ILE HG2 . 6776 1 455 . 1 1 36 36 ILE HG22 H 1 1.144 0.003 . 1 . . . . 36 ILE HG2 . 6776 1 456 . 1 1 36 36 ILE HG23 H 1 1.144 0.003 . 1 . . . . 36 ILE HG2 . 6776 1 457 . 1 1 36 36 ILE HD11 H 1 -0.005 0.002 . 1 . . . . 36 ILE HD1 . 6776 1 458 . 1 1 36 36 ILE HD12 H 1 -0.005 0.002 . 1 . . . . 36 ILE HD1 . 6776 1 459 . 1 1 36 36 ILE HD13 H 1 -0.005 0.002 . 1 . . . . 36 ILE HD1 . 6776 1 460 . 1 1 36 36 ILE C C 13 176.790 0.000 . 1 . . . . 36 ILE C . 6776 1 461 . 1 1 36 36 ILE CA C 13 65.016 0.000 . 1 . . . . 36 ILE CA . 6776 1 462 . 1 1 36 36 ILE CB C 13 38.111 0.000 . 1 . . . . 36 ILE CB . 6776 1 463 . 1 1 36 36 ILE CG1 C 13 30.501 0.000 . 1 . . . . 36 ILE CG1 . 6776 1 464 . 1 1 36 36 ILE CG2 C 13 16.913 0.000 . 1 . . . . 36 ILE CG2 . 6776 1 465 . 1 1 36 36 ILE CD1 C 13 18.000 0.000 . 1 . . . . 36 ILE CD1 . 6776 1 466 . 1 1 36 36 ILE N N 15 118.740 0.000 . 1 . . . . 36 ILE N . 6776 1 467 . 1 1 37 37 CYS H H 1 7.238 0.002 . 1 . . . . 37 CYS HN . 6776 1 468 . 1 1 37 37 CYS HA H 1 3.155 0.001 . 1 . . . . 37 CYS HA . 6776 1 469 . 1 1 37 37 CYS HB2 H 1 2.885 0.005 . 2 . . . . 37 CYS HB2 . 6776 1 470 . 1 1 37 37 CYS HB3 H 1 2.698 0.002 . 2 . . . . 37 CYS HB3 . 6776 1 471 . 1 1 37 37 CYS C C 13 175.497 0.000 . 1 . . . . 37 CYS C . 6776 1 472 . 1 1 37 37 CYS CA C 13 62.298 0.000 . 1 . . . . 37 CYS CA . 6776 1 473 . 1 1 37 37 CYS CB C 13 26.425 0.000 . 1 . . . . 37 CYS CB . 6776 1 474 . 1 1 37 37 CYS N N 15 114.245 0.003 . 1 . . . . 37 CYS N . 6776 1 475 . 1 1 38 38 ASP H H 1 7.385 0.000 . 1 . . . . 38 ASP HN . 6776 1 476 . 1 1 38 38 ASP HA H 1 4.698 0.000 . 2 . . . . 38 ASP HA . 6776 1 477 . 1 1 38 38 ASP HB2 H 1 2.881 0.000 . 2 . . . . 38 ASP HB2 . 6776 1 478 . 1 1 38 38 ASP HB3 H 1 2.724 0.000 . 1 . . . . 38 ASP HB3 . 6776 1 479 . 1 1 38 38 ASP C C 13 177.077 0.000 . 1 . . . . 38 ASP C . 6776 1 480 . 1 1 38 38 ASP CA C 13 54.109 0.000 . 1 . . . . 38 ASP CA . 6776 1 481 . 1 1 38 38 ASP CB C 13 41.768 0.000 . 1 . . . . 38 ASP CB . 6776 1 482 . 1 1 38 38 ASP N N 15 116.499 0.016 . 1 . . . . 38 ASP N . 6776 1 483 . 1 1 39 39 LEU H H 1 7.739 0.003 . 1 . . . . 39 LEU HN . 6776 1 484 . 1 1 39 39 LEU HA H 1 4.197 0.003 . 1 . . . . 39 LEU HA . 6776 1 485 . 1 1 39 39 LEU HB2 H 1 2.067 0.007 . 2 . . . . 39 LEU HB2 . 6776 1 486 . 1 1 39 39 LEU HB3 H 1 1.573 0.005 . 2 . . . . 39 LEU HB3 . 6776 1 487 . 1 1 39 39 LEU HG H 1 2.359 0.005 . 1 . . . . 39 LEU HG . 6776 1 488 . 1 1 39 39 LEU HD11 H 1 0.829 0.000 . 1 . . . . 39 LEU HD1 . 6776 1 489 . 1 1 39 39 LEU HD12 H 1 0.829 0.000 . 1 . . . . 39 LEU HD1 . 6776 1 490 . 1 1 39 39 LEU HD13 H 1 0.829 0.000 . 1 . . . . 39 LEU HD1 . 6776 1 491 . 1 1 39 39 LEU HD21 H 1 0.791 0.009 . 1 . . . . 39 LEU HD2 . 6776 1 492 . 1 1 39 39 LEU HD22 H 1 0.791 0.009 . 1 . . . . 39 LEU HD2 . 6776 1 493 . 1 1 39 39 LEU HD23 H 1 0.791 0.009 . 1 . . . . 39 LEU HD2 . 6776 1 494 . 1 1 39 39 LEU C C 13 179.535 0.000 . 1 . . . . 39 LEU C . 6776 1 495 . 1 1 39 39 LEU CA C 13 55.776 0.000 . 1 . . . . 39 LEU CA . 6776 1 496 . 1 1 39 39 LEU CB C 13 41.372 0.000 . 1 . . . . 39 LEU CB . 6776 1 497 . 1 1 39 39 LEU CG C 13 25.881 0.000 . 1 . . . . 39 LEU CG . 6776 1 498 . 1 1 39 39 LEU CD1 C 13 26.697 0.000 . 1 . . . . 39 LEU CD1 . 6776 1 499 . 1 1 39 39 LEU CD2 C 13 22.348 0.000 . 1 . . . . 39 LEU CD2 . 6776 1 500 . 1 1 39 39 LEU N N 15 124.141 0.015 . 1 . . . . 39 LEU N . 6776 1 501 . 1 1 40 40 GLU H H 1 8.845 0.005 . 1 . . . . 40 GLU HN . 6776 1 502 . 1 1 40 40 GLU HA H 1 4.011 0.001 . 1 . . . . 40 GLU HA . 6776 1 503 . 1 1 40 40 GLU HB2 H 1 2.068 0.002 . 2 . . . . 40 GLU HB2 . 6776 1 504 . 1 1 40 40 GLU HB3 H 1 1.968 0.004 . 2 . . . . 40 GLU HB3 . 6776 1 505 . 1 1 40 40 GLU HG2 H 1 2.320 0.003 . 1 . . . . 40 GLU HG . 6776 1 506 . 1 1 40 40 GLU HG3 H 1 2.320 0.003 . 1 . . . . 40 GLU HG . 6776 1 507 . 1 1 40 40 GLU C C 13 177.604 0.000 . 1 . . . . 40 GLU C . 6776 1 508 . 1 1 40 40 GLU CA C 13 59.309 0.000 . 1 . . . . 40 GLU CA . 6776 1 509 . 1 1 40 40 GLU CB C 13 29.686 0.000 . 1 . . . . 40 GLU CB . 6776 1 510 . 1 1 40 40 GLU CG C 13 36.208 0.000 . 1 . . . . 40 GLU CG . 6776 1 511 . 1 1 40 40 GLU N N 15 124.811 0.000 . 1 . . . . 40 GLU N . 6776 1 512 . 1 1 41 41 ASP H H 1 8.409 0.000 . 1 . . . . 41 ASP HN . 6776 1 513 . 1 1 41 41 ASP HA H 1 4.721 0.000 . 1 . . . . 41 ASP HA . 6776 1 514 . 1 1 41 41 ASP HB2 H 1 2.955 0.002 . 2 . . . . 41 ASP HB2 . 6776 1 515 . 1 1 41 41 ASP HB3 H 1 2.421 0.000 . 2 . . . . 41 ASP HB3 . 6776 1 516 . 1 1 41 41 ASP C C 13 175.704 0.000 . 1 . . . . 41 ASP C . 6776 1 517 . 1 1 41 41 ASP CA C 13 54.420 0.000 . 1 . . . . 41 ASP CA . 6776 1 518 . 1 1 41 41 ASP CB C 13 40.557 0.000 . 1 . . . . 41 ASP CB . 6776 1 519 . 1 1 41 41 ASP N N 15 113.347 0.007 . 1 . . . . 41 ASP N . 6776 1 520 . 1 1 42 42 PHE H H 1 7.602 0.000 . 1 . . . . 42 PHE HN . 6776 1 521 . 1 1 42 42 PHE HA H 1 4.044 0.002 . 1 . . . . 42 PHE HA . 6776 1 522 . 1 1 42 42 PHE HB2 H 1 3.039 0.002 . 2 . . . . 42 PHE HB2 . 6776 1 523 . 1 1 42 42 PHE HB3 H 1 2.960 0.004 . 2 . . . . 42 PHE HB3 . 6776 1 524 . 1 1 42 42 PHE HD1 H 1 6.708 0.008 . 3 . . . . 42 PHE HD . 6776 1 525 . 1 1 42 42 PHE HD2 H 1 6.708 0.008 . 3 . . . . 42 PHE HD . 6776 1 526 . 1 1 42 42 PHE HE1 H 1 6.116 0.007 . 3 . . . . 42 PHE HE . 6776 1 527 . 1 1 42 42 PHE HE2 H 1 6.116 0.007 . 3 . . . . 42 PHE HE . 6776 1 528 . 1 1 42 42 PHE HZ H 1 5.617 0.001 . 1 . . . . 42 PHE HZ . 6776 1 529 . 1 1 42 42 PHE C C 13 175.353 0.000 . 1 . . . . 42 PHE C . 6776 1 530 . 1 1 42 42 PHE CA C 13 60.667 0.000 . 1 . . . . 42 PHE CA . 6776 1 531 . 1 1 42 42 PHE CB C 13 40.285 0.000 . 1 . . . . 42 PHE CB . 6776 1 532 . 1 1 42 42 PHE CD1 C 13 131.640 0.000 . 3 . . . . 42 PHE CD1 . 6776 1 533 . 1 1 42 42 PHE CD2 C 13 131.640 0.000 . 3 . . . . 42 PHE CD2 . 6776 1 534 . 1 1 42 42 PHE CE1 C 13 130.703 0.000 . 3 . . . . 42 PHE CE1 . 6776 1 535 . 1 1 42 42 PHE CE2 C 13 130.703 0.000 . 3 . . . . 42 PHE CE2 . 6776 1 536 . 1 1 42 42 PHE CZ C 13 129.531 0.000 . 1 . . . . 42 PHE CZ . 6776 1 537 . 1 1 42 42 PHE N N 15 121.434 0.011 . 1 . . . . 42 PHE N . 6776 1 538 . 1 1 43 43 ASP H H 1 8.385 0.005 . 1 . . . . 43 ASP HN . 6776 1 539 . 1 1 43 43 ASP HA H 1 4.678 0.000 . 1 . . . . 43 ASP HA . 6776 1 540 . 1 1 43 43 ASP HB2 H 1 2.279 0.004 . 2 . . . . 43 ASP HB2 . 6776 1 541 . 1 1 43 43 ASP HB3 H 1 2.175 0.004 . 2 . . . . 43 ASP HB3 . 6776 1 542 . 1 1 43 43 ASP C C 13 172.655 0.000 . 1 . . . . 43 ASP C . 6776 1 543 . 1 1 43 43 ASP CA C 13 52.786 0.000 . 1 . . . . 43 ASP CA . 6776 1 544 . 1 1 43 43 ASP CB C 13 42.459 0.000 . 1 . . . . 43 ASP CB . 6776 1 545 . 1 1 43 43 ASP N N 15 129.309 0.003 . 1 . . . . 43 ASP N . 6776 1 546 . 1 1 44 44 ASP H H 1 5.295 0.001 . 1 . . . . 44 ASP HN . 6776 1 547 . 1 1 44 44 ASP HA H 1 4.670 0.001 . 1 . . . . 44 ASP HA . 6776 1 548 . 1 1 44 44 ASP HB2 H 1 1.824 0.002 . 2 . . . . 44 ASP HB2 . 6776 1 549 . 1 1 44 44 ASP HB3 H 1 2.125 0.002 . 2 . . . . 44 ASP HB3 . 6776 1 550 . 1 1 44 44 ASP C C 13 174.204 0.000 . 1 . . . . 44 ASP C . 6776 1 551 . 1 1 44 44 ASP CA C 13 50.612 0.000 . 1 . . . . 44 ASP CA . 6776 1 552 . 1 1 44 44 ASP CB C 13 45.448 0.000 . 1 . . . . 44 ASP CB . 6776 1 553 . 1 1 44 44 ASP N N 15 118.965 0.000 . 1 . . . . 44 ASP N . 6776 1 554 . 1 1 45 45 ASP H H 1 9.951 0.003 . 1 . . . . 45 ASP HN . 6776 1 555 . 1 1 45 45 ASP HA H 1 5.020 0.000 . 1 . . . . 45 ASP HA . 6776 1 556 . 1 1 45 45 ASP HB2 H 1 3.052 0.001 . 2 . . . . 45 ASP HB2 . 6776 1 557 . 1 1 45 45 ASP HB3 H 1 2.877 0.002 . 2 . . . . 45 ASP HB3 . 6776 1 558 . 1 1 45 45 ASP CA C 13 51.699 0.000 . 1 . . . . 45 ASP CA . 6776 1 559 . 1 1 45 45 ASP CB C 13 42.187 0.000 . 1 . . . . 45 ASP CB . 6776 1 560 . 1 1 45 45 ASP N N 15 121.663 0.000 . 1 . . . . 45 ASP N . 6776 1 561 . 1 1 46 46 PRO HA H 1 4.870 0.001 . 1 . . . . 46 PRO HA . 6776 1 562 . 1 1 46 46 PRO HB2 H 1 2.915 0.007 . 2 . . . . 46 PRO HB2 . 6776 1 563 . 1 1 46 46 PRO HB3 H 1 2.355 0.007 . 2 . . . . 46 PRO HB3 . 6776 1 564 . 1 1 46 46 PRO HG2 H 1 2.348 0.002 . 1 . . . . 46 PRO HG . 6776 1 565 . 1 1 46 46 PRO HG3 H 1 2.348 0.002 . 1 . . . . 46 PRO HG . 6776 1 566 . 1 1 46 46 PRO HD2 H 1 4.640 0.002 . 2 . . . . 46 PRO HD2 . 6776 1 567 . 1 1 46 46 PRO HD3 H 1 4.232 0.001 . 2 . . . . 46 PRO HD3 . 6776 1 568 . 1 1 46 46 PRO C C 13 177.524 0.000 . 1 . . . . 46 PRO C . 6776 1 569 . 1 1 46 46 PRO CA C 13 65.831 0.000 . 1 . . . . 46 PRO CA . 6776 1 570 . 1 1 46 46 PRO CB C 13 33.763 0.000 . 1 . . . . 46 PRO CB . 6776 1 571 . 1 1 46 46 PRO CG C 13 28.014 0.000 . 1 . . . . 46 PRO CG . 6776 1 572 . 1 1 46 46 PRO CD C 13 51.699 0.000 . 1 . . . . 46 PRO CD . 6776 1 573 . 1 1 47 47 GLN H H 1 8.612 0.000 . 1 . . . . 47 GLN HN . 6776 1 574 . 1 1 47 47 GLN HA H 1 4.482 0.000 . 1 . . . . 47 GLN HA . 6776 1 575 . 1 1 47 47 GLN HB2 H 1 2.372 0.000 . 2 . . . . 47 GLN HB2 . 6776 1 576 . 1 1 47 47 GLN HB3 H 1 2.165 0.000 . 2 . . . . 47 GLN HB3 . 6776 1 577 . 1 1 47 47 GLN HG2 H 1 2.552 0.000 . 2 . . . . 47 GLN HG2 . 6776 1 578 . 1 1 47 47 GLN HG3 H 1 2.437 0.000 . 2 . . . . 47 GLN HG3 . 6776 1 579 . 1 1 47 47 GLN HE21 H 1 7.720 0.000 . 2 . . . . 47 GLN HE21 . 6776 1 580 . 1 1 47 47 GLN HE22 H 1 6.875 0.000 . 2 . . . . 47 GLN HE22 . 6776 1 581 . 1 1 47 47 GLN C C 13 176.518 0.000 . 1 . . . . 47 GLN C . 6776 1 582 . 1 1 47 47 GLN CA C 13 56.047 0.000 . 1 . . . . 47 GLN CA . 6776 1 583 . 1 1 47 47 GLN CB C 13 28.636 0.000 . 1 . . . . 47 GLN CB . 6776 1 584 . 1 1 47 47 GLN CG C 13 34.578 0.000 . 1 . . . . 47 GLN CG . 6776 1 585 . 1 1 47 47 GLN N N 15 113.343 0.009 . 1 . . . . 47 GLN N . 6776 1 586 . 1 1 47 47 GLN NE2 N 15 112.301 0.008 . 1 . . . . 47 GLN NE2 . 6776 1 587 . 1 1 48 48 ALA H H 1 7.840 0.003 . 1 . . . . 48 ALA HN . 6776 1 588 . 1 1 48 48 ALA HA H 1 4.490 0.002 . 1 . . . . 48 ALA HA . 6776 1 589 . 1 1 48 48 ALA HB1 H 1 1.651 0.005 . 1 . . . . 48 ALA HB . 6776 1 590 . 1 1 48 48 ALA HB2 H 1 1.651 0.005 . 1 . . . . 48 ALA HB . 6776 1 591 . 1 1 48 48 ALA HB3 H 1 1.651 0.005 . 1 . . . . 48 ALA HB . 6776 1 592 . 1 1 48 48 ALA C C 13 176.215 0.000 . 1 . . . . 48 ALA C . 6776 1 593 . 1 1 48 48 ALA CA C 13 51.971 0.000 . 1 . . . . 48 ALA CA . 6776 1 594 . 1 1 48 48 ALA CB C 13 19.359 0.000 . 1 . . . . 48 ALA CB . 6776 1 595 . 1 1 48 48 ALA N N 15 121.438 0.000 . 1 . . . . 48 ALA N . 6776 1 596 . 1 1 49 49 SER H H 1 6.841 0.006 . 1 . . . . 49 SER HN . 6776 1 597 . 1 1 49 49 SER HA H 1 3.139 0.005 . 1 . . . . 49 SER HA . 6776 1 598 . 1 1 49 49 SER HB2 H 1 2.747 0.001 . 2 . . . . 49 SER HB2 . 6776 1 599 . 1 1 49 49 SER HB3 H 1 2.050 0.003 . 2 . . . . 49 SER HB3 . 6776 1 600 . 1 1 49 49 SER C C 13 172.703 0.000 . 1 . . . . 49 SER C . 6776 1 601 . 1 1 49 49 SER CA C 13 57.678 0.000 . 1 . . . . 49 SER CA . 6776 1 602 . 1 1 49 49 SER CB C 13 62.842 0.000 . 1 . . . . 49 SER CB . 6776 1 603 . 1 1 49 49 SER N N 15 111.097 0.000 . 1 . . . . 49 SER N . 6776 1 604 . 1 1 50 50 ASN H H 1 6.620 0.004 . 1 . . . . 50 ASN HN . 6776 1 605 . 1 1 50 50 ASN HA H 1 4.497 0.002 . 1 . . . . 50 ASN HA . 6776 1 606 . 1 1 50 50 ASN HB2 H 1 2.990 0.001 . 1 . . . . 50 ASN HB . 6776 1 607 . 1 1 50 50 ASN HB3 H 1 2.990 0.001 . 1 . . . . 50 ASN HB . 6776 1 608 . 1 1 50 50 ASN HD21 H 1 7.475 0.000 . 2 . . . . 50 ASN HD21 . 6776 1 609 . 1 1 50 50 ASN HD22 H 1 6.795 0.001 . 2 . . . . 50 ASN HD22 . 6776 1 610 . 1 1 50 50 ASN C C 13 174.810 0.000 . 1 . . . . 50 ASN C . 6776 1 611 . 1 1 50 50 ASN CA C 13 52.514 0.000 . 1 . . . . 50 ASN CA . 6776 1 612 . 1 1 50 50 ASN CB C 13 39.470 0.000 . 1 . . . . 50 ASN CB . 6776 1 613 . 1 1 50 50 ASN N N 15 112.668 0.003 . 1 . . . . 50 ASN N . 6776 1 614 . 1 1 50 50 ASN ND2 N 15 114.019 0.009 . 1 . . . . 50 ASN ND2 . 6776 1 615 . 1 1 51 51 GLU H H 1 8.915 0.000 . 1 . . . . 51 GLU HN . 6776 1 616 . 1 1 51 51 GLU HA H 1 3.711 0.002 . 1 . . . . 51 GLU HA . 6776 1 617 . 1 1 51 51 GLU HB2 H 1 2.032 0.005 . 1 . . . . 51 GLU HB . 6776 1 618 . 1 1 51 51 GLU HB3 H 1 2.032 0.005 . 1 . . . . 51 GLU HB . 6776 1 619 . 1 1 51 51 GLU HG2 H 1 2.239 0.000 . 1 . . . . 51 GLU HG . 6776 1 620 . 1 1 51 51 GLU HG3 H 1 2.239 0.000 . 1 . . . . 51 GLU HG . 6776 1 621 . 1 1 51 51 GLU C C 13 177.588 0.000 . 1 . . . . 51 GLU C . 6776 1 622 . 1 1 51 51 GLU CA C 13 60.939 0.000 . 1 . . . . 51 GLU CA . 6776 1 623 . 1 1 51 51 GLU CB C 13 29.142 0.000 . 1 . . . . 51 GLU CB . 6776 1 624 . 1 1 51 51 GLU CG C 13 37.023 0.000 . 1 . . . . 51 GLU CG . 6776 1 625 . 1 1 51 51 GLU N N 15 118.490 0.000 . 1 . . . . 51 GLU N . 6776 1 626 . 1 1 52 52 LYS H H 1 7.967 0.000 . 1 . . . . 52 LYS HN . 6776 1 627 . 1 1 52 52 LYS HA H 1 4.148 0.002 . 1 . . . . 52 LYS HA . 6776 1 628 . 1 1 52 52 LYS HB2 H 1 1.923 0.003 . 2 . . . . 52 LYS HB2 . 6776 1 629 . 1 1 52 52 LYS HB3 H 1 1.859 0.002 . 2 . . . . 52 LYS HB3 . 6776 1 630 . 1 1 52 52 LYS HG2 H 1 1.565 0.000 . 2 . . . . 52 LYS HG2 . 6776 1 631 . 1 1 52 52 LYS HG3 H 1 1.486 0.000 . 2 . . . . 52 LYS HG3 . 6776 1 632 . 1 1 52 52 LYS HD2 H 1 1.704 0.002 . 1 . . . . 52 LYS HD . 6776 1 633 . 1 1 52 52 LYS HD3 H 1 1.704 0.002 . 1 . . . . 52 LYS HD . 6776 1 634 . 1 1 52 52 LYS HE2 H 1 2.993 0.000 . 1 . . . . 52 LYS HE . 6776 1 635 . 1 1 52 52 LYS HE3 H 1 2.993 0.000 . 1 . . . . 52 LYS HE . 6776 1 636 . 1 1 52 52 LYS C C 13 180.318 0.000 . 1 . . . . 52 LYS C . 6776 1 637 . 1 1 52 52 LYS CA C 13 58.765 0.000 . 1 . . . . 52 LYS CA . 6776 1 638 . 1 1 52 52 LYS CB C 13 31.317 0.000 . 1 . . . . 52 LYS CB . 6776 1 639 . 1 1 52 52 LYS CG C 13 24.908 0.000 . 1 . . . . 52 LYS CG . 6776 1 640 . 1 1 52 52 LYS CD C 13 28.327 0.000 . 1 . . . . 52 LYS CD . 6776 1 641 . 1 1 52 52 LYS CE C 13 42.187 0.000 . 1 . . . . 52 LYS CE . 6776 1 642 . 1 1 52 52 LYS N N 15 120.004 0.045 . 1 . . . . 52 LYS N . 6776 1 643 . 1 1 53 53 ILE H H 1 8.052 0.003 . 1 . . . . 53 ILE HN . 6776 1 644 . 1 1 53 53 ILE HA H 1 3.845 0.002 . 1 . . . . 53 ILE HA . 6776 1 645 . 1 1 53 53 ILE HB H 1 1.634 0.006 . 1 . . . . 53 ILE HB . 6776 1 646 . 1 1 53 53 ILE HG12 H 1 1.674 0.002 . 2 . . . . 53 ILE HG12 . 6776 1 647 . 1 1 53 53 ILE HG13 H 1 1.201 0.004 . 2 . . . . 53 ILE HG13 . 6776 1 648 . 1 1 53 53 ILE HG21 H 1 1.020 0.003 . 1 . . . . 53 ILE HG2 . 6776 1 649 . 1 1 53 53 ILE HG22 H 1 1.020 0.003 . 1 . . . . 53 ILE HG2 . 6776 1 650 . 1 1 53 53 ILE HG23 H 1 1.020 0.003 . 1 . . . . 53 ILE HG2 . 6776 1 651 . 1 1 53 53 ILE HD11 H 1 0.785 0.004 . 1 . . . . 53 ILE HD1 . 6776 1 652 . 1 1 53 53 ILE HD12 H 1 0.785 0.004 . 1 . . . . 53 ILE HD1 . 6776 1 653 . 1 1 53 53 ILE HD13 H 1 0.785 0.004 . 1 . . . . 53 ILE HD1 . 6776 1 654 . 1 1 53 53 ILE C C 13 177.029 0.000 . 1 . . . . 53 ILE C . 6776 1 655 . 1 1 53 53 ILE CA C 13 63.929 0.000 . 1 . . . . 53 ILE CA . 6776 1 656 . 1 1 53 53 ILE CB C 13 39.198 0.000 . 1 . . . . 53 ILE CB . 6776 1 657 . 1 1 53 53 ILE CG1 C 13 29.958 0.000 . 1 . . . . 53 ILE CG1 . 6776 1 658 . 1 1 53 53 ILE CG2 C 13 18.815 0.000 . 1 . . . . 53 ILE CG2 . 6776 1 659 . 1 1 53 53 ILE CD1 C 13 13.108 0.000 . 1 . . . . 53 ILE CD1 . 6776 1 660 . 1 1 53 53 ILE N N 15 122.787 0.000 . 1 . . . . 53 ILE N . 6776 1 661 . 1 1 54 54 LEU H H 1 7.681 0.017 . 1 . . . . 54 LEU HN . 6776 1 662 . 1 1 54 54 LEU HA H 1 4.081 0.000 . 1 . . . . 54 LEU HA . 6776 1 663 . 1 1 54 54 LEU HB2 H 1 1.376 0.013 . 2 . . . . 54 LEU HB2 . 6776 1 664 . 1 1 54 54 LEU HB3 H 1 0.979 0.003 . 2 . . . . 54 LEU HB3 . 6776 1 665 . 1 1 54 54 LEU HG H 1 1.625 0.005 . 1 . . . . 54 LEU HG . 6776 1 666 . 1 1 54 54 LEU HD11 H 1 0.715 0.003 . 1 . . . . 54 LEU HD1 . 6776 1 667 . 1 1 54 54 LEU HD12 H 1 0.715 0.003 . 1 . . . . 54 LEU HD1 . 6776 1 668 . 1 1 54 54 LEU HD13 H 1 0.715 0.003 . 1 . . . . 54 LEU HD1 . 6776 1 669 . 1 1 54 54 LEU HD21 H 1 0.868 0.002 . 1 . . . . 54 LEU HD2 . 6776 1 670 . 1 1 54 54 LEU HD22 H 1 0.868 0.002 . 1 . . . . 54 LEU HD2 . 6776 1 671 . 1 1 54 54 LEU HD23 H 1 0.868 0.002 . 1 . . . . 54 LEU HD2 . 6776 1 672 . 1 1 54 54 LEU C C 13 178.562 0.000 . 1 . . . . 54 LEU C . 6776 1 673 . 1 1 54 54 LEU CA C 13 57.678 0.000 . 1 . . . . 54 LEU CA . 6776 1 674 . 1 1 54 54 LEU CB C 13 40.557 0.000 . 1 . . . . 54 LEU CB . 6776 1 675 . 1 1 54 54 LEU CG C 13 26.968 0.000 . 1 . . . . 54 LEU CG . 6776 1 676 . 1 1 54 54 LEU CD1 C 13 26.697 0.000 . 1 . . . . 54 LEU CD1 . 6776 1 677 . 1 1 54 54 LEU CD2 C 13 23.435 0.000 . 1 . . . . 54 LEU CD2 . 6776 1 678 . 1 1 54 54 LEU N N 15 119.192 0.005 . 1 . . . . 54 LEU N . 6776 1 679 . 1 1 55 55 GLU H H 1 8.561 0.010 . 1 . . . . 55 GLU HN . 6776 1 680 . 1 1 55 55 GLU HA H 1 4.050 0.002 . 1 . . . . 55 GLU HA . 6776 1 681 . 1 1 55 55 GLU HB2 H 1 2.318 0.005 . 2 . . . . 55 GLU HB2 . 6776 1 682 . 1 1 55 55 GLU HB3 H 1 2.201 0.000 . 2 . . . . 55 GLU HB3 . 6776 1 683 . 1 1 55 55 GLU HG2 H 1 2.489 0.002 . 2 . . . . 55 GLU HG2 . 6776 1 684 . 1 1 55 55 GLU HG3 H 1 2.339 0.002 . 2 . . . . 55 GLU HG3 . 6776 1 685 . 1 1 55 55 GLU C C 13 177.604 0.000 . 1 . . . . 55 GLU C . 6776 1 686 . 1 1 55 55 GLU CA C 13 59.852 0.000 . 1 . . . . 55 GLU CA . 6776 1 687 . 1 1 55 55 GLU CB C 13 29.958 0.000 . 1 . . . . 55 GLU CB . 6776 1 688 . 1 1 55 55 GLU CG C 13 36.752 0.000 . 1 . . . . 55 GLU CG . 6776 1 689 . 1 1 55 55 GLU N N 15 120.764 0.000 . 1 . . . . 55 GLU N . 6776 1 690 . 1 1 56 56 ALA H H 1 7.635 0.002 . 1 . . . . 56 ALA HN . 6776 1 691 . 1 1 56 56 ALA HA H 1 4.201 0.002 . 1 . . . . 56 ALA HA . 6776 1 692 . 1 1 56 56 ALA HB1 H 1 1.638 0.003 . 1 . . . . 56 ALA HB . 6776 1 693 . 1 1 56 56 ALA HB2 H 1 1.638 0.003 . 1 . . . . 56 ALA HB . 6776 1 694 . 1 1 56 56 ALA HB3 H 1 1.638 0.003 . 1 . . . . 56 ALA HB . 6776 1 695 . 1 1 56 56 ALA C C 13 180.717 0.000 . 1 . . . . 56 ALA C . 6776 1 696 . 1 1 56 56 ALA CA C 13 55.504 0.000 . 1 . . . . 56 ALA CA . 6776 1 697 . 1 1 56 56 ALA CB C 13 18.272 0.000 . 1 . . . . 56 ALA CB . 6776 1 698 . 1 1 56 56 ALA N N 15 119.408 0.016 . 1 . . . . 56 ALA N . 6776 1 699 . 1 1 57 57 ILE H H 1 7.360 0.000 . 1 . . . . 57 ILE HN . 6776 1 700 . 1 1 57 57 ILE HA H 1 3.771 0.004 . 1 . . . . 57 ILE HA . 6776 1 701 . 1 1 57 57 ILE HB H 1 2.065 0.001 . 1 . . . . 57 ILE HB . 6776 1 702 . 1 1 57 57 ILE HG12 H 1 2.208 0.004 . 2 . . . . 57 ILE HG12 . 6776 1 703 . 1 1 57 57 ILE HG13 H 1 1.290 0.004 . 2 . . . . 57 ILE HG13 . 6776 1 704 . 1 1 57 57 ILE HG21 H 1 1.020 0.001 . 1 . . . . 57 ILE HG2 . 6776 1 705 . 1 1 57 57 ILE HG22 H 1 1.020 0.001 . 1 . . . . 57 ILE HG2 . 6776 1 706 . 1 1 57 57 ILE HG23 H 1 1.020 0.001 . 1 . . . . 57 ILE HG2 . 6776 1 707 . 1 1 57 57 ILE HD11 H 1 1.346 0.001 . 1 . . . . 57 ILE HD1 . 6776 1 708 . 1 1 57 57 ILE HD12 H 1 1.346 0.001 . 1 . . . . 57 ILE HD1 . 6776 1 709 . 1 1 57 57 ILE HD13 H 1 1.346 0.001 . 1 . . . . 57 ILE HD1 . 6776 1 710 . 1 1 57 57 ILE C C 13 177.412 0.000 . 1 . . . . 57 ILE C . 6776 1 711 . 1 1 57 57 ILE CA C 13 65.287 0.000 . 1 . . . . 57 ILE CA . 6776 1 712 . 1 1 57 57 ILE CB C 13 39.470 0.000 . 1 . . . . 57 ILE CB . 6776 1 713 . 1 1 57 57 ILE CG1 C 13 30.773 0.000 . 1 . . . . 57 ILE CG1 . 6776 1 714 . 1 1 57 57 ILE CG2 C 13 19.087 0.000 . 1 . . . . 57 ILE CG2 . 6776 1 715 . 1 1 57 57 ILE CD1 C 13 15.554 0.000 . 1 . . . . 57 ILE CD1 . 6776 1 716 . 1 1 57 57 ILE N N 15 118.291 0.000 . 1 . . . . 57 ILE N . 6776 1 717 . 1 1 58 58 LEU H H 1 8.606 0.009 . 1 . . . . 58 LEU HN . 6776 1 718 . 1 1 58 58 LEU HA H 1 4.410 0.003 . 1 . . . . 58 LEU HA . 6776 1 719 . 1 1 58 58 LEU HB2 H 1 2.296 0.006 . 2 . . . . 58 LEU HB2 . 6776 1 720 . 1 1 58 58 LEU HB3 H 1 1.678 0.001 . 2 . . . . 58 LEU HB3 . 6776 1 721 . 1 1 58 58 LEU HG H 1 1.730 0.003 . 1 . . . . 58 LEU HG . 6776 1 722 . 1 1 58 58 LEU HD11 H 1 1.050 0.004 . 1 . . . . 58 LEU HD1 . 6776 1 723 . 1 1 58 58 LEU HD12 H 1 1.050 0.004 . 1 . . . . 58 LEU HD1 . 6776 1 724 . 1 1 58 58 LEU HD13 H 1 1.050 0.004 . 1 . . . . 58 LEU HD1 . 6776 1 725 . 1 1 58 58 LEU HD21 H 1 1.073 0.003 . 1 . . . . 58 LEU HD2 . 6776 1 726 . 1 1 58 58 LEU HD22 H 1 1.073 0.003 . 1 . . . . 58 LEU HD2 . 6776 1 727 . 1 1 58 58 LEU HD23 H 1 1.073 0.003 . 1 . . . . 58 LEU HD2 . 6776 1 728 . 1 1 58 58 LEU C C 13 178.290 0.000 . 1 . . . . 58 LEU C . 6776 1 729 . 1 1 58 58 LEU CA C 13 58.222 0.000 . 1 . . . . 58 LEU CA . 6776 1 730 . 1 1 58 58 LEU CB C 13 42.187 0.000 . 1 . . . . 58 LEU CB . 6776 1 731 . 1 1 58 58 LEU CG C 13 27.240 0.000 . 1 . . . . 58 LEU CG . 6776 1 732 . 1 1 58 58 LEU CD1 C 13 26.153 0.000 . 1 . . . . 58 LEU CD1 . 6776 1 733 . 1 1 58 58 LEU CD2 C 13 23.435 0.000 . 1 . . . . 58 LEU CD2 . 6776 1 734 . 1 1 58 58 LEU N N 15 58.147 0.000 . 1 . . . . 58 LEU N . 6776 1 735 . 1 1 59 59 LEU H H 1 8.424 0.002 . 1 . . . . 59 LEU HN . 6776 1 736 . 1 1 59 59 LEU HA H 1 4.130 0.002 . 1 . . . . 59 LEU HA . 6776 1 737 . 1 1 59 59 LEU HB2 H 1 1.961 0.003 . 2 . . . . 59 LEU HB2 . 6776 1 738 . 1 1 59 59 LEU HB3 H 1 1.640 0.000 . 2 . . . . 59 LEU HB3 . 6776 1 739 . 1 1 59 59 LEU HG H 1 1.996 0.001 . 1 . . . . 59 LEU HG . 6776 1 740 . 1 1 59 59 LEU HD11 H 1 0.992 0.004 . 1 . . . . 59 LEU HD1 . 6776 1 741 . 1 1 59 59 LEU HD12 H 1 0.992 0.004 . 1 . . . . 59 LEU HD1 . 6776 1 742 . 1 1 59 59 LEU HD13 H 1 0.992 0.004 . 1 . . . . 59 LEU HD1 . 6776 1 743 . 1 1 59 59 LEU HD21 H 1 0.953 0.001 . 1 . . . . 59 LEU HD2 . 6776 1 744 . 1 1 59 59 LEU HD22 H 1 0.953 0.001 . 1 . . . . 59 LEU HD2 . 6776 1 745 . 1 1 59 59 LEU HD23 H 1 0.953 0.001 . 1 . . . . 59 LEU HD2 . 6776 1 746 . 1 1 59 59 LEU C C 13 180.078 0.000 . 1 . . . . 59 LEU C . 6776 1 747 . 1 1 59 59 LEU CA C 13 58.493 0.000 . 1 . . . . 59 LEU CA . 6776 1 748 . 1 1 59 59 LEU CB C 13 41.644 0.000 . 1 . . . . 59 LEU CB . 6776 1 749 . 1 1 59 59 LEU CG C 13 27.082 0.000 . 1 . . . . 59 LEU CG . 6776 1 750 . 1 1 59 59 LEU CD1 C 13 25.338 0.000 . 1 . . . . 59 LEU CD1 . 6776 1 751 . 1 1 59 59 LEU CD2 C 13 23.164 0.000 . 1 . . . . 59 LEU CD2 . 6776 1 752 . 1 1 59 59 LEU N N 15 116.721 0.013 . 1 . . . . 59 LEU N . 6776 1 753 . 1 1 60 60 VAL H H 1 7.257 0.005 . 1 . . . . 60 VAL HN . 6776 1 754 . 1 1 60 60 VAL HA H 1 3.878 0.000 . 1 . . . . 60 VAL HA . 6776 1 755 . 1 1 60 60 VAL HB H 1 2.480 0.002 . 1 . . . . 60 VAL HB . 6776 1 756 . 1 1 60 60 VAL HG11 H 1 1.136 0.001 . 1 . . . . 60 VAL HG1 . 6776 1 757 . 1 1 60 60 VAL HG12 H 1 1.136 0.001 . 1 . . . . 60 VAL HG1 . 6776 1 758 . 1 1 60 60 VAL HG13 H 1 1.136 0.001 . 1 . . . . 60 VAL HG1 . 6776 1 759 . 1 1 60 60 VAL HG21 H 1 1.267 0.004 . 1 . . . . 60 VAL HG2 . 6776 1 760 . 1 1 60 60 VAL HG22 H 1 1.267 0.004 . 1 . . . . 60 VAL HG2 . 6776 1 761 . 1 1 60 60 VAL HG23 H 1 1.267 0.004 . 1 . . . . 60 VAL HG2 . 6776 1 762 . 1 1 60 60 VAL C C 13 177.795 0.000 . 1 . . . . 60 VAL C . 6776 1 763 . 1 1 60 60 VAL CA C 13 66.103 0.000 . 1 . . . . 60 VAL CA . 6776 1 764 . 1 1 60 60 VAL CB C 13 31.860 0.000 . 1 . . . . 60 VAL CB . 6776 1 765 . 1 1 60 60 VAL CG1 C 13 21.805 0.000 . 1 . . . . 60 VAL CG1 . 6776 1 766 . 1 1 60 60 VAL CG2 C 13 21.533 0.000 . 1 . . . . 60 VAL CG2 . 6776 1 767 . 1 1 60 60 VAL N N 15 118.965 0.000 . 1 . . . . 60 VAL N . 6776 1 768 . 1 1 61 61 TRP H H 1 8.228 0.008 . 1 . . . . 61 TRP HN . 6776 1 769 . 1 1 61 61 TRP HA H 1 4.497 0.002 . 1 . . . . 61 TRP HA . 6776 1 770 . 1 1 61 61 TRP HB2 H 1 3.804 0.001 . 2 . . . . 61 TRP HB2 . 6776 1 771 . 1 1 61 61 TRP HB3 H 1 3.339 0.002 . 2 . . . . 61 TRP HB3 . 6776 1 772 . 1 1 61 61 TRP HD1 H 1 7.579 0.011 . 1 . . . . 61 TRP HD1 . 6776 1 773 . 1 1 61 61 TRP HE1 H 1 11.28 0.002 . 1 . . . . 61 TRP HE1 . 6776 1 774 . 1 1 61 61 TRP HE3 H 1 7.557 0.000 . 1 . . . . 61 TRP HE3 . 6776 1 775 . 1 1 61 61 TRP HZ2 H 1 7.657 0.001 . 1 . . . . 61 TRP HZ2 . 6776 1 776 . 1 1 61 61 TRP HZ3 H 1 7.149 0.000 . 1 . . . . 61 TRP HZ3 . 6776 1 777 . 1 1 61 61 TRP HH2 H 1 7.140 0.000 . 1 . . . . 61 TRP HH2 . 6776 1 778 . 1 1 61 61 TRP C C 13 178.785 0.000 . 1 . . . . 61 TRP C . 6776 1 779 . 1 1 61 61 TRP CA C 13 59.037 0.000 . 1 . . . . 61 TRP CA . 6776 1 780 . 1 1 61 61 TRP CB C 13 30.501 0.000 . 1 . . . . 61 TRP CB . 6776 1 781 . 1 1 61 61 TRP CD1 C 13 124.843 0.000 . 1 . . . . 61 TRP CD1 . 6776 1 782 . 1 1 61 61 TRP CE3 C 13 120.859 0.000 . 1 . . . . 61 TRP CE3 . 6776 1 783 . 1 1 61 61 TRP CZ2 C 13 45.448 0.000 . 1 . . . . 61 TRP CZ2 . 6776 1 784 . 1 1 61 61 TRP CZ3 C 13 121.094 0.000 . 1 . . . . 61 TRP CZ3 . 6776 1 785 . 1 1 61 61 TRP CH2 C 13 124.300 0.000 . 1 . . . . 61 TRP CH2 . 6776 1 786 . 1 1 61 61 TRP N N 15 123.235 0.006 . 1 . . . . 61 TRP N . 6776 1 787 . 1 1 61 61 TRP NE1 N 15 128.414 0.008 . 1 . . . . 61 TRP NE1 . 6776 1 788 . 1 1 62 62 LEU H H 1 9.179 0.004 . 1 . . . . 62 LEU HN . 6776 1 789 . 1 1 62 62 LEU HA H 1 3.832 0.001 . 1 . . . . 62 LEU HA . 6776 1 790 . 1 1 62 62 LEU HB2 H 1 1.947 0.000 . 2 . . . . 62 LEU HB2 . 6776 1 791 . 1 1 62 62 LEU HB3 H 1 1.538 0.000 . 2 . . . . 62 LEU HB3 . 6776 1 792 . 1 1 62 62 LEU HG H 1 1.643 0.005 . 1 . . . . 62 LEU HG . 6776 1 793 . 1 1 62 62 LEU HD11 H 1 0.894 0.011 . 1 . . . . 62 LEU HD1 . 6776 1 794 . 1 1 62 62 LEU HD12 H 1 0.894 0.011 . 1 . . . . 62 LEU HD1 . 6776 1 795 . 1 1 62 62 LEU HD13 H 1 0.894 0.011 . 1 . . . . 62 LEU HD1 . 6776 1 796 . 1 1 62 62 LEU HD21 H 1 0.763 0.002 . 1 . . . . 62 LEU HD2 . 6776 1 797 . 1 1 62 62 LEU HD22 H 1 0.763 0.002 . 1 . . . . 62 LEU HD2 . 6776 1 798 . 1 1 62 62 LEU HD23 H 1 0.763 0.002 . 1 . . . . 62 LEU HD2 . 6776 1 799 . 1 1 62 62 LEU C C 13 178.977 0.000 . 1 . . . . 62 LEU C . 6776 1 800 . 1 1 62 62 LEU CA C 13 58.493 0.000 . 1 . . . . 62 LEU CA . 6776 1 801 . 1 1 62 62 LEU CB C 13 42.187 0.000 . 1 . . . . 62 LEU CB . 6776 1 802 . 1 1 62 62 LEU CG C 13 27.512 0.000 . 1 . . . . 62 LEU CG . 6776 1 803 . 1 1 62 62 LEU CD1 C 13 26.425 0.000 . 1 . . . . 62 LEU CD1 . 6776 1 804 . 1 1 62 62 LEU CD2 C 13 24.251 0.000 . 1 . . . . 62 LEU CD2 . 6776 1 805 . 1 1 62 62 LEU N N 15 117.619 0.010 . 1 . . . . 62 LEU N . 6776 1 806 . 1 1 63 63 ASP H H 1 7.572 0.000 . 1 . . . . 63 ASP HN . 6776 1 807 . 1 1 63 63 ASP HA H 1 4.523 0.000 . 1 . . . . 63 ASP HA . 6776 1 808 . 1 1 63 63 ASP HB2 H 1 2.891 0.000 . 2 . . . . 63 ASP HB2 . 6776 1 809 . 1 1 63 63 ASP HB3 H 1 2.721 0.000 . 2 . . . . 63 ASP HB3 . 6776 1 810 . 1 1 63 63 ASP C C 13 178.482 0.000 . 1 . . . . 63 ASP C . 6776 1 811 . 1 1 63 63 ASP CA C 13 56.591 0.000 . 1 . . . . 63 ASP CA . 6776 1 812 . 1 1 63 63 ASP CB C 13 41.224 0.000 . 1 . . . . 63 ASP CB . 6776 1 813 . 1 1 63 63 ASP N N 15 118.065 0.004 . 1 . . . . 63 ASP N . 6776 1 814 . 1 1 64 64 GLU H H 1 8.186 0.002 . 1 . . . . 64 GLU HN . 6776 1 815 . 1 1 64 64 GLU HA H 1 3.991 0.011 . 1 . . . . 64 GLU HA . 6776 1 816 . 1 1 64 64 GLU HB2 H 1 1.903 0.002 . 2 . . . . 64 GLU HB2 . 6776 1 817 . 1 1 64 64 GLU HB3 H 1 1.609 0.005 . 2 . . . . 64 GLU HB3 . 6776 1 818 . 1 1 64 64 GLU HG2 H 1 2.417 0.001 . 2 . . . . 64 GLU HG2 . 6776 1 819 . 1 1 64 64 GLU HG3 H 1 2.077 0.000 . 2 . . . . 64 GLU HG3 . 6776 1 820 . 1 1 64 64 GLU C C 13 178.833 0.000 . 1 . . . . 64 GLU C . 6776 1 821 . 1 1 64 64 GLU CA C 13 57.406 0.000 . 1 . . . . 64 GLU CA . 6776 1 822 . 1 1 64 64 GLU CB C 13 29.686 0.000 . 1 . . . . 64 GLU CB . 6776 1 823 . 1 1 64 64 GLU CG C 13 35.665 0.000 . 1 . . . . 64 GLU CG . 6776 1 824 . 1 1 64 64 GLU N N 15 118.519 0.008 . 1 . . . . 64 GLU N . 6776 1 825 . 1 1 65 65 ALA H H 1 7.724 0.002 . 1 . . . . 65 ALA HN . 6776 1 826 . 1 1 65 65 ALA HA H 1 4.288 0.006 . 1 . . . . 65 ALA HA . 6776 1 827 . 1 1 65 65 ALA HB1 H 1 1.519 0.003 . 1 . . . . 65 ALA HB . 6776 1 828 . 1 1 65 65 ALA HB2 H 1 1.519 0.003 . 1 . . . . 65 ALA HB . 6776 1 829 . 1 1 65 65 ALA HB3 H 1 1.519 0.003 . 1 . . . . 65 ALA HB . 6776 1 830 . 1 1 65 65 ALA C C 13 176.981 0.000 . 1 . . . . 65 ALA C . 6776 1 831 . 1 1 65 65 ALA CA C 13 52.514 0.000 . 1 . . . . 65 ALA CA . 6776 1 832 . 1 1 65 65 ALA CB C 13 19.902 0.000 . 1 . . . . 65 ALA CB . 6776 1 833 . 1 1 65 65 ALA N N 15 119.190 0.000 . 1 . . . . 65 ALA N . 6776 1 834 . 1 1 66 66 GLU H H 1 7.461 0.000 . 1 . . . . 66 GLU HN . 6776 1 835 . 1 1 66 66 GLU HA H 1 4.061 0.003 . 1 . . . . 66 GLU HA . 6776 1 836 . 1 1 66 66 GLU HB2 H 1 2.061 0.003 . 1 . . . . 66 GLU HB . 6776 1 837 . 1 1 66 66 GLU HB3 H 1 2.061 0.003 . 1 . . . . 66 GLU HB . 6776 1 838 . 1 1 66 66 GLU HG2 H 1 2.330 0.010 . 1 . . . . 66 GLU HG . 6776 1 839 . 1 1 66 66 GLU HG3 H 1 2.330 0.010 . 1 . . . . 66 GLU HG . 6776 1 840 . 1 1 66 66 GLU CA C 13 58.765 0.000 . 1 . . . . 66 GLU CA . 6776 1 841 . 1 1 66 66 GLU CB C 13 30.773 0.000 . 1 . . . . 66 GLU CB . 6776 1 842 . 1 1 66 66 GLU CG C 13 37.023 0.000 . 1 . . . . 66 GLU CG . 6776 1 843 . 1 1 66 66 GLU N N 15 124.586 0.000 . 1 . . . . 66 GLU N . 6776 1 stop_ save_