data_18400 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18400 _Entry.Title ; RNA structural dynamics are modulated through anti-folding by chaperones ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-04-15 _Entry.Accession_date 2012-04-15 _Entry.Last_release_date 2012-05-31 _Entry.Original_release_date 2012-05-31 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Boris Fuertig . . . 18400 2 Martina Doetsch . . . 18400 3 Sabine Stampfl . . . 18400 4 Georg Kontaxis . . . 18400 5 Renee Schroeder . . . 18400 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18400 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'RNA chaperone' . 18400 StpA . 18400 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18400 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 182 18400 '15N chemical shifts' 43 18400 '1H chemical shifts' 309 18400 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 . . 2012-05-31 2012-04-15 original author . 18400 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LRX 'BMRB Entry Tracking System' 18400 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18400 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Chaperones modulate RNA structural dynamics through anti-folding' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Boris Fuertig . . . 18400 1 2 Martina Doetsch . . . 18400 1 3 Sabine Stampfl . . . 18400 1 4 Georg Kontaxis . . . 18400 1 5 Renee Schroeder . . . 18400 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18400 _Assembly.ID 1 _Assembly.Name CTD-StpA _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 CTD-StpA 1 $CTD-StpA A . yes native no no . . . 18400 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CTD-StpA _Entity.Sf_category entity _Entity.Sf_framecode CTD-StpA _Entity.Entry_ID 18400 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CTD-StpA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RQPRPAKYKFTDVNGETKTW TGQGRTPKPIAQALAEGKSL DDFLI ; _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 45 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5039.755 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 2LRX . "Rna Structural Dynamics Are Modulated Through Anti-folding By Chaperones" . . . . . 100.00 45 100.00 100.00 1.85e-23 . . . . 18400 1 2 no DBJ BAA16535 . "DNA binding protein, nucleoid-associated [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 134 100.00 100.00 5.11e-24 . . . . 18400 1 3 no DBJ BAB36953 . "DNA-binding protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 134 100.00 100.00 5.11e-24 . . . . 18400 1 4 no DBJ BAG78446 . "DNA-bending protein [Escherichia coli SE11]" . . . . . 100.00 134 100.00 100.00 5.11e-24 . . . . 18400 1 5 no DBJ BAI26931 . "DNA binding protein StpA, nucleoid-associated [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 134 100.00 100.00 5.11e-24 . . . . 18400 1 6 no DBJ BAI31961 . "DNA binding protein StpA, nucleoid-associated [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 134 100.00 100.00 5.11e-24 . . . . 18400 1 7 no EMBL CAA49146 . "H-NS-like protein [Escherichia coli K-12]" . . . . . 100.00 134 100.00 100.00 5.11e-24 . . . . 18400 1 8 no EMBL CAP77108 . "DNA-binding protein stpA [Escherichia coli LF82]" . . . . . 100.00 134 97.78 97.78 2.75e-23 . . . . 18400 1 9 no EMBL CAQ33006 . "H-NS-like DNA-binding protein with RNA chaperone activity [Escherichia coli BL21(DE3)]" . . . . . 100.00 134 100.00 100.00 5.11e-24 . . . . 18400 1 10 no EMBL CAQ87964 . "DNA binding protein, nucleoid-associated [Escherichia fergusonii ATCC 35469]" . . . . . 100.00 133 100.00 100.00 7.50e-24 . . . . 18400 1 11 no EMBL CAQ99591 . "DNA binding protein, nucleoid-associated [Escherichia coli IAI1]" . . . . . 100.00 134 100.00 100.00 5.11e-24 . . . . 18400 1 12 no GB AAA64940 . "H-NSB [Escherichia coli]" . . . . . 100.00 134 100.00 100.00 5.11e-24 . . . . 18400 1 13 no GB AAC75716 . "DNA binding protein, nucleoid-associated [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 134 100.00 100.00 5.11e-24 . . . . 18400 1 14 no GB AAG57777 . "DNA-binding protein; H-NS-like protein; chaperone activity; RNA splicing [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 134 100.00 100.00 5.11e-24 . . . . 18400 1 15 no GB AAN44190 . "DNA-binding protein; H-NS-like protein [Shigella flexneri 2a str. 301]" . . . . . 100.00 134 100.00 100.00 5.11e-24 . . . . 18400 1 16 no GB AAN81670 . "DNA-binding protein stpA [Escherichia coli CFT073]" . . . . . 100.00 134 97.78 97.78 2.75e-23 . . . . 18400 1 17 no REF NP_311557 . "DNA binding protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 134 100.00 100.00 5.11e-24 . . . . 18400 1 18 no REF NP_417155 . "DNA binding protein, nucleoid-associated [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 134 100.00 100.00 5.11e-24 . . . . 18400 1 19 no REF NP_708483 . "DNA binding protein, nucleoid-associated [Shigella flexneri 2a str. 301]" . . . . . 100.00 134 100.00 100.00 5.11e-24 . . . . 18400 1 20 no REF WP_000055597 . "DNA-binding protein [Escherichia fergusonii]" . . . . . 100.00 133 100.00 100.00 7.50e-24 . . . . 18400 1 21 no REF WP_000115370 . "DNA-binding protein, nucleoid-associated [Escherichia coli]" . . . . . 100.00 134 100.00 100.00 6.07e-24 . . . . 18400 1 22 no SP P0ACG1 . "RecName: Full=DNA-binding protein StpA; AltName: Full=H-NS homolog StpA" . . . . . 100.00 134 100.00 100.00 5.11e-24 . . . . 18400 1 23 no SP P0ACG2 . "RecName: Full=DNA-binding protein StpA; AltName: Full=H-NS homolog StpA" . . . . . 100.00 134 100.00 100.00 5.11e-24 . . . . 18400 1 24 no SP P0ACG3 . "RecName: Full=DNA-binding protein StpA; AltName: Full=H-NS homolog StpA" . . . . . 100.00 134 100.00 100.00 5.11e-24 . . . . 18400 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 . ARG . 18400 1 2 . GLN . 18400 1 3 . PRO . 18400 1 4 . ARG . 18400 1 5 . PRO . 18400 1 6 . ALA . 18400 1 7 . LYS . 18400 1 8 . TYR . 18400 1 9 . LYS . 18400 1 10 . PHE . 18400 1 11 . THR . 18400 1 12 . ASP . 18400 1 13 . VAL . 18400 1 14 . ASN . 18400 1 15 . GLY . 18400 1 16 . GLU . 18400 1 17 . THR . 18400 1 18 . LYS . 18400 1 19 . THR . 18400 1 20 . TRP . 18400 1 21 . THR . 18400 1 22 . GLY . 18400 1 23 . GLN . 18400 1 24 . GLY . 18400 1 25 . ARG . 18400 1 26 . THR . 18400 1 27 . PRO . 18400 1 28 . LYS . 18400 1 29 . PRO . 18400 1 30 . ILE . 18400 1 31 . ALA . 18400 1 32 . GLN . 18400 1 33 . ALA . 18400 1 34 . LEU . 18400 1 35 . ALA . 18400 1 36 . GLU . 18400 1 37 . GLY . 18400 1 38 . LYS . 18400 1 39 . SER . 18400 1 40 . LEU . 18400 1 41 . ASP . 18400 1 42 . ASP . 18400 1 43 . PHE . 18400 1 44 . LEU . 18400 1 45 . ILE . 18400 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 . ARG 1 1 18400 1 . GLN 2 2 18400 1 . PRO 3 3 18400 1 . ARG 4 4 18400 1 . PRO 5 5 18400 1 . ALA 6 6 18400 1 . LYS 7 7 18400 1 . TYR 8 8 18400 1 . LYS 9 9 18400 1 . PHE 10 10 18400 1 . THR 11 11 18400 1 . ASP 12 12 18400 1 . VAL 13 13 18400 1 . ASN 14 14 18400 1 . GLY 15 15 18400 1 . GLU 16 16 18400 1 . THR 17 17 18400 1 . LYS 18 18 18400 1 . THR 19 19 18400 1 . TRP 20 20 18400 1 . THR 21 21 18400 1 . GLY 22 22 18400 1 . GLN 23 23 18400 1 . GLY 24 24 18400 1 . ARG 25 25 18400 1 . THR 26 26 18400 1 . PRO 27 27 18400 1 . LYS 28 28 18400 1 . PRO 29 29 18400 1 . ILE 30 30 18400 1 . ALA 31 31 18400 1 . GLN 32 32 18400 1 . ALA 33 33 18400 1 . LEU 34 34 18400 1 . ALA 35 35 18400 1 . GLU 36 36 18400 1 . GLY 37 37 18400 1 . LYS 38 38 18400 1 . SER 39 39 18400 1 . LEU 40 40 18400 1 . ASP 41 41 18400 1 . ASP 42 42 18400 1 . PHE 43 43 18400 1 . LEU 44 44 18400 1 . ILE 45 45 18400 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 18400 _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 $CTD-StpA . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 18400 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 18400 _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 $CTD-StpA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pTWIN-StpA_CTD . . . . . . 18400 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18400 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CTD-StpA '[U-99% 13C; U-99% 15N]' . . 1 $CTD-StpA . . 1 . . mM . . . . 18400 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18400 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'Low salt sample, conditions also used in functional assays (50mM KPO4-, 25mM NaCl)' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.075 . M 18400 1 pH 6.5 . pH 18400 1 pressure 1 . atm 18400 1 temperature 298 . K 18400 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18400 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18400 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18400 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18400 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18400 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18400 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18400 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18400 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18400 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 18400 _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 18400 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 18400 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 18400 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18400 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 18400 1 2 spectrometer_2 Varian INOVA . 500 . . . 18400 1 3 spectrometer_3 Bruker Avance . 600 . . . 18400 1 4 spectrometer_4 Bruker Avance . 700 . . . 18400 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 18400 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18400 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18400 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18400 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 18400 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18400 1 6 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18400 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18400 1 8 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18400 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18400 _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 TSP 'methyl protons' . . . . ppm 0 external indirect 0.251449530 . . . . . . . . . 18400 1 H 1 TSP 'methyl protons' . . . . ppm 0 external direct 1 'separate tube (no insert) similar to the experimental sample tube' other parallel . . . . . . 18400 1 N 15 TSP 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . . . . . 18400 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18400 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18400 1 2 '2D 1H-13C HSQC' . . . 18400 1 4 '3D HNCO' . . . 18400 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 ARG HA H 1 4.046 . . 1 . . . A 1 ARG HA . 18400 1 2 . 1 1 1 1 ARG HG2 H 1 1.664 . . 2 . . . A 1 ARG HG2 . 18400 1 3 . 1 1 1 1 ARG HG3 H 1 1.664 . . 2 . . . A 1 ARG HG3 . 18400 1 4 . 1 1 1 1 ARG HD2 H 1 1.921 . . 2 . . . A 1 ARG HD2 . 18400 1 5 . 1 1 1 1 ARG HD3 H 1 1.921 . . 2 . . . A 1 ARG HD3 . 18400 1 6 . 1 1 1 1 ARG C C 13 176.616 . . . . . . A 1 ARG C . 18400 1 7 . 1 1 1 1 ARG CA C 13 55.659 . . 1 . . . A 1 ARG CA . 18400 1 8 . 1 1 1 1 ARG CD C 13 28.335 . . 1 . . . A 1 ARG CD . 18400 1 9 . 1 1 2 2 GLN H H 1 8.573 . . 1 . . . A 2 GLN H . 18400 1 10 . 1 1 2 2 GLN HA H 1 4.665 . . 1 . . . A 2 GLN HA . 18400 1 11 . 1 1 2 2 GLN HB2 H 1 2.442 . . 2 . . . A 2 GLN HB2 . 18400 1 12 . 1 1 2 2 GLN HB3 H 1 2.120 . . 2 . . . A 2 GLN HB3 . 18400 1 13 . 1 1 2 2 GLN HG2 H 1 2.445 . . 2 . . . A 2 GLN HG2 . 18400 1 14 . 1 1 2 2 GLN HG3 H 1 2.445 . . 2 . . . A 2 GLN HG3 . 18400 1 15 . 1 1 2 2 GLN HE21 H 1 7.571 . . 2 . . . A 2 GLN HE21 . 18400 1 16 . 1 1 2 2 GLN HE22 H 1 6.907 . . 2 . . . A 2 GLN HE22 . 18400 1 17 . 1 1 2 2 GLN CA C 13 53.740 . . 1 . . . A 2 GLN CA . 18400 1 18 . 1 1 2 2 GLN CB C 13 28.509 . . 1 . . . A 2 GLN CB . 18400 1 19 . 1 1 2 2 GLN CG C 13 33.596 . . 1 . . . A 2 GLN CG . 18400 1 20 . 1 1 2 2 GLN N N 15 122.420 . . 1 . . . A 2 GLN N . 18400 1 21 . 1 1 2 2 GLN NE2 N 15 112.896 . . . . . . A 2 GLN NE2 . 18400 1 22 . 1 1 3 3 PRO HA H 1 4.464 . . 1 . . . A 3 PRO HA . 18400 1 23 . 1 1 3 3 PRO HB2 H 1 1.884 . . 2 . . . A 3 PRO HB2 . 18400 1 24 . 1 1 3 3 PRO HB3 H 1 2.308 . . 2 . . . A 3 PRO HB3 . 18400 1 25 . 1 1 3 3 PRO HG2 H 1 1.964 . . 2 . . . A 3 PRO HG2 . 18400 1 26 . 1 1 3 3 PRO HG3 H 1 1.964 . . 2 . . . A 3 PRO HG3 . 18400 1 27 . 1 1 3 3 PRO HD2 H 1 3.680 . . 2 . . . A 3 PRO HD2 . 18400 1 28 . 1 1 3 3 PRO HD3 H 1 3.834 . . 2 . . . A 3 PRO HD3 . 18400 1 29 . 1 1 3 3 PRO C C 13 177.173 . . . . . . A 3 PRO C . 18400 1 30 . 1 1 3 3 PRO CA C 13 62.946 . . 1 . . . A 3 PRO CA . 18400 1 31 . 1 1 3 3 PRO CB C 13 32.109 . . 1 . . . A 3 PRO CB . 18400 1 32 . 1 1 3 3 PRO CG C 13 27.207 . . 1 . . . A 3 PRO CG . 18400 1 33 . 1 1 3 3 PRO CD C 13 50.873 . . 1 . . . A 3 PRO CD . 18400 1 34 . 1 1 4 4 ARG H H 1 8.438 . . 1 . . . A 4 ARG H . 18400 1 35 . 1 1 4 4 ARG HA H 1 4.578 . . 1 . . . A 4 ARG HA . 18400 1 36 . 1 1 4 4 ARG HB2 H 1 1.698 . . 2 . . . A 4 ARG HB2 . 18400 1 37 . 1 1 4 4 ARG HB3 H 1 1.871 . . 2 . . . A 4 ARG HB3 . 18400 1 38 . 1 1 4 4 ARG HG2 H 1 1.647 . . 2 . . . A 4 ARG HG2 . 18400 1 39 . 1 1 4 4 ARG HG3 H 1 1.647 . . 2 . . . A 4 ARG HG3 . 18400 1 40 . 1 1 4 4 ARG HD3 H 1 3.189 . . 2 . . . A 4 ARG HD3 . 18400 1 41 . 1 1 4 4 ARG CA C 13 53.646 . . 1 . . . A 4 ARG CA . 18400 1 42 . 1 1 4 4 ARG CB C 13 29.634 . . 1 . . . A 4 ARG CB . 18400 1 43 . 1 1 4 4 ARG CG C 13 26.823 . . 1 . . . A 4 ARG CG . 18400 1 44 . 1 1 4 4 ARG N N 15 122.684 . . 1 . . . A 4 ARG N . 18400 1 45 . 1 1 5 5 PRO HA H 1 4.400 . . 1 . . . A 5 PRO HA . 18400 1 46 . 1 1 5 5 PRO HB2 H 1 1.845 . . 2 . . . A 5 PRO HB2 . 18400 1 47 . 1 1 5 5 PRO HB3 H 1 2.252 . . 2 . . . A 5 PRO HB3 . 18400 1 48 . 1 1 5 5 PRO HG2 H 1 1.953 . . 2 . . . A 5 PRO HG2 . 18400 1 49 . 1 1 5 5 PRO HG3 H 1 1.953 . . 2 . . . A 5 PRO HG3 . 18400 1 50 . 1 1 5 5 PRO HD2 H 1 3.597 . . 2 . . . A 5 PRO HD2 . 18400 1 51 . 1 1 5 5 PRO HD3 H 1 3.756 . . 2 . . . A 5 PRO HD3 . 18400 1 52 . 1 1 5 5 PRO C C 13 177.137 . . . . . . A 5 PRO C . 18400 1 53 . 1 1 5 5 PRO CA C 13 62.490 . . 1 . . . A 5 PRO CA . 18400 1 54 . 1 1 5 5 PRO CB C 13 31.928 . . 1 . . . A 5 PRO CB . 18400 1 55 . 1 1 5 5 PRO CD C 13 50.694 . . 1 . . . A 5 PRO CD . 18400 1 56 . 1 1 6 6 ALA H H 1 8.360 . . 1 . . . A 6 ALA H . 18400 1 57 . 1 1 6 6 ALA HA H 1 3.919 . . 1 . . . A 6 ALA HA . 18400 1 58 . 1 1 6 6 ALA HB1 H 1 1.321 . . 1 . . . A 6 ALA HB1 . 18400 1 59 . 1 1 6 6 ALA HB2 H 1 1.321 . . 1 . . . A 6 ALA HB2 . 18400 1 60 . 1 1 6 6 ALA HB3 H 1 1.321 . . 1 . . . A 6 ALA HB3 . 18400 1 61 . 1 1 6 6 ALA C C 13 176.845 . . . . . . A 6 ALA C . 18400 1 62 . 1 1 6 6 ALA CA C 13 53.270 . . 1 . . . A 6 ALA CA . 18400 1 63 . 1 1 6 6 ALA CB C 13 19.045 . . 1 . . . A 6 ALA CB . 18400 1 64 . 1 1 6 6 ALA N N 15 123.540 . . 1 . . . A 6 ALA N . 18400 1 65 . 1 1 7 7 LYS H H 1 7.691 . . 1 . . . A 7 LYS H . 18400 1 66 . 1 1 7 7 LYS HA H 1 4.306 . . 1 . . . A 7 LYS HA . 18400 1 67 . 1 1 7 7 LYS HB2 H 1 1.217 . . 2 . . . A 7 LYS HB2 . 18400 1 68 . 1 1 7 7 LYS HB3 H 1 1.359 . . 2 . . . A 7 LYS HB3 . 18400 1 69 . 1 1 7 7 LYS HG2 H 1 1.067 . . 2 . . . A 7 LYS HG2 . 18400 1 70 . 1 1 7 7 LYS HG3 H 1 0.652 . . 2 . . . A 7 LYS HG3 . 18400 1 71 . 1 1 7 7 LYS HD2 H 1 1.419 . . 2 . . . A 7 LYS HD2 . 18400 1 72 . 1 1 7 7 LYS HD3 H 1 1.435 . . 2 . . . A 7 LYS HD3 . 18400 1 73 . 1 1 7 7 LYS HE2 H 1 2.810 . . 2 . . . A 7 LYS HE2 . 18400 1 74 . 1 1 7 7 LYS HE3 H 1 2.810 . . 2 . . . A 7 LYS HE3 . 18400 1 75 . 1 1 7 7 LYS C C 13 175.113 . . . . . . A 7 LYS C . 18400 1 76 . 1 1 7 7 LYS CA C 13 56.621 . . 1 . . . A 7 LYS CA . 18400 1 77 . 1 1 7 7 LYS CB C 13 36.158 . . 1 . . . A 7 LYS CB . 18400 1 78 . 1 1 7 7 LYS CG C 13 25.770 . . 1 . . . A 7 LYS CG . 18400 1 79 . 1 1 7 7 LYS CD C 13 29.263 . . 1 . . . A 7 LYS CD . 18400 1 80 . 1 1 7 7 LYS CE C 13 42.079 . . 1 . . . A 7 LYS CE . 18400 1 81 . 1 1 7 7 LYS N N 15 121.074 . . 1 . . . A 7 LYS N . 18400 1 82 . 1 1 8 8 TYR H H 1 8.349 . . 1 . . . A 8 TYR H . 18400 1 83 . 1 1 8 8 TYR HA H 1 5.660 . . 1 . . . A 8 TYR HA . 18400 1 84 . 1 1 8 8 TYR HB2 H 1 3.009 . . 2 . . . A 8 TYR HB2 . 18400 1 85 . 1 1 8 8 TYR HB3 H 1 3.357 . . 2 . . . A 8 TYR HB3 . 18400 1 86 . 1 1 8 8 TYR HD1 H 1 6.737 . . 3 . . . A 8 TYR HD1 . 18400 1 87 . 1 1 8 8 TYR HD2 H 1 6.737 . . 3 . . . A 8 TYR HD2 . 18400 1 88 . 1 1 8 8 TYR HE1 H 1 6.527 . . 3 . . . A 8 TYR HE1 . 18400 1 89 . 1 1 8 8 TYR HE2 H 1 6.527 . . 3 . . . A 8 TYR HE2 . 18400 1 90 . 1 1 8 8 TYR C C 13 175.278 . . . . . . A 8 TYR C . 18400 1 91 . 1 1 8 8 TYR CA C 13 56.011 . . 1 . . . A 8 TYR CA . 18400 1 92 . 1 1 8 8 TYR CB C 13 42.531 . . . . . . A 8 TYR CB . 18400 1 93 . 1 1 8 8 TYR CD1 C 13 133.139 . . . . . . A 8 TYR CD1 . 18400 1 94 . 1 1 8 8 TYR CD2 C 13 133.139 . . . . . . A 8 TYR CD2 . 18400 1 95 . 1 1 8 8 TYR CE1 C 13 118.139 . . . . . . A 8 TYR CE1 . 18400 1 96 . 1 1 8 8 TYR CE2 C 13 118.139 . . . . . . A 8 TYR CE2 . 18400 1 97 . 1 1 8 8 TYR N N 15 117.325 . . 1 . . . A 8 TYR N . 18400 1 98 . 1 1 9 9 LYS H H 1 9.648 . . 1 . . . A 9 LYS H . 18400 1 99 . 1 1 9 9 LYS HA H 1 5.647 . . 1 . . . A 9 LYS HA . 18400 1 100 . 1 1 9 9 LYS HB2 H 1 1.770 . . 2 . . . A 9 LYS HB2 . 18400 1 101 . 1 1 9 9 LYS HB3 H 1 1.770 . . 2 . . . A 9 LYS HB3 . 18400 1 102 . 1 1 9 9 LYS HG2 H 1 1.410 . . 2 . . . A 9 LYS HG2 . 18400 1 103 . 1 1 9 9 LYS HG3 H 1 1.410 . . 2 . . . A 9 LYS HG3 . 18400 1 104 . 1 1 9 9 LYS HD2 H 1 1.629 . . 2 . . . A 9 LYS HD2 . 18400 1 105 . 1 1 9 9 LYS HD3 H 1 1.629 . . 2 . . . A 9 LYS HD3 . 18400 1 106 . 1 1 9 9 LYS HE2 H 1 2.951 . . 2 . . . A 9 LYS HE2 . 18400 1 107 . 1 1 9 9 LYS HE3 H 1 2.951 . . 2 . . . A 9 LYS HE3 . 18400 1 108 . 1 1 9 9 LYS C C 13 174.978 . . . . . . A 9 LYS C . 18400 1 109 . 1 1 9 9 LYS CA C 13 54.767 . . 1 . . . A 9 LYS CA . 18400 1 110 . 1 1 9 9 LYS CB C 13 36.033 . . 1 . . . A 9 LYS CB . 18400 1 111 . 1 1 9 9 LYS CG C 13 23.953 . . 1 . . . A 9 LYS CG . 18400 1 112 . 1 1 9 9 LYS CE C 13 42.235 . . 1 . . . A 9 LYS CE . 18400 1 113 . 1 1 9 9 LYS N N 15 120.812 . . 1 . . . A 9 LYS N . 18400 1 114 . 1 1 10 10 PHE H H 1 8.890 . . 1 . . . A 10 PHE H . 18400 1 115 . 1 1 10 10 PHE HA H 1 5.220 . . 1 . . . A 10 PHE HA . 18400 1 116 . 1 1 10 10 PHE HB2 H 1 3.055 . . 2 . . . A 10 PHE HB2 . 18400 1 117 . 1 1 10 10 PHE HB3 H 1 3.081 . . 2 . . . A 10 PHE HB3 . 18400 1 118 . 1 1 10 10 PHE HD1 H 1 6.800 . . 3 . . . A 10 PHE HD1 . 18400 1 119 . 1 1 10 10 PHE HD2 H 1 6.800 . . 3 . . . A 10 PHE HD2 . 18400 1 120 . 1 1 10 10 PHE HE1 H 1 7.073 . . 3 . . . A 10 PHE HE1 . 18400 1 121 . 1 1 10 10 PHE HE2 H 1 7.017 . . 3 . . . A 10 PHE HE2 . 18400 1 122 . 1 1 10 10 PHE HZ H 1 7.259 . . 1 . . . A 10 PHE HZ . 18400 1 123 . 1 1 10 10 PHE C C 13 172.698 . . . . . . A 10 PHE C . 18400 1 124 . 1 1 10 10 PHE CA C 13 55.854 . . 1 . . . A 10 PHE CA . 18400 1 125 . 1 1 10 10 PHE CB C 13 40.607 . . 1 . . . A 10 PHE CB . 18400 1 126 . 1 1 10 10 PHE CD1 C 13 132.523 . . . . . . A 10 PHE CD1 . 18400 1 127 . 1 1 10 10 PHE CD2 C 13 132.523 . . . . . . A 10 PHE CD2 . 18400 1 128 . 1 1 10 10 PHE CE1 C 13 130.325 . . 3 . . . A 10 PHE CE1 . 18400 1 129 . 1 1 10 10 PHE N N 15 118.595 . . 1 . . . A 10 PHE N . 18400 1 130 . 1 1 11 11 THR H H 1 8.904 . . 1 . . . A 11 THR H . 18400 1 131 . 1 1 11 11 THR HA H 1 4.745 . . 1 . . . A 11 THR HA . 18400 1 132 . 1 1 11 11 THR HB H 1 3.996 . . 1 . . . A 11 THR HB . 18400 1 133 . 1 1 11 11 THR HG21 H 1 1.232 . . . . . . A 11 THR HG21 . 18400 1 134 . 1 1 11 11 THR HG22 H 1 1.232 . . . . . . A 11 THR HG22 . 18400 1 135 . 1 1 11 11 THR HG23 H 1 1.232 . . . . . . A 11 THR HG23 . 18400 1 136 . 1 1 11 11 THR C C 13 175.071 . . . . . . A 11 THR C . 18400 1 137 . 1 1 11 11 THR CA C 13 61.667 . . 1 . . . A 11 THR CA . 18400 1 138 . 1 1 11 11 THR CB C 13 69.324 . . 1 . . . A 11 THR CB . 18400 1 139 . 1 1 11 11 THR CG2 C 13 21.757 . . 1 . . . A 11 THR CG2 . 18400 1 140 . 1 1 11 11 THR N N 15 117.249 . . 1 . . . A 11 THR N . 18400 1 141 . 1 1 12 12 ASP H H 1 8.993 . . 1 . . . A 12 ASP H . 18400 1 142 . 1 1 12 12 ASP HA H 1 4.903 . . 1 . . . A 12 ASP HA . 18400 1 143 . 1 1 12 12 ASP HB2 H 1 2.905 . . 2 . . . A 12 ASP HB2 . 18400 1 144 . 1 1 12 12 ASP C C 13 179.041 . . . . . . A 12 ASP C . 18400 1 145 . 1 1 12 12 ASP CA C 13 52.773 . . 1 . . . A 12 ASP CA . 18400 1 146 . 1 1 12 12 ASP CB C 13 38.879 . . 1 . . . A 12 ASP CB . 18400 1 147 . 1 1 12 12 ASP N N 15 127.813 . . 1 . . . A 12 ASP N . 18400 1 148 . 1 1 13 13 VAL H H 1 8.950 . . 1 . . . A 13 VAL H . 18400 1 149 . 1 1 13 13 VAL HA H 1 3.990 . . 1 . . . A 13 VAL HA . 18400 1 150 . 1 1 13 13 VAL HB H 1 2.253 . . 1 . . . A 13 VAL HB . 18400 1 151 . 1 1 13 13 VAL HG11 H 1 1.010 . . 2 . . . A 13 VAL HG11 . 18400 1 152 . 1 1 13 13 VAL HG12 H 1 1.010 . . 2 . . . A 13 VAL HG12 . 18400 1 153 . 1 1 13 13 VAL HG13 H 1 1.010 . . 2 . . . A 13 VAL HG13 . 18400 1 154 . 1 1 13 13 VAL HG21 H 1 1.028 . . 2 . . . A 13 VAL HG21 . 18400 1 155 . 1 1 13 13 VAL HG22 H 1 1.028 . . 2 . . . A 13 VAL HG22 . 18400 1 156 . 1 1 13 13 VAL HG23 H 1 1.028 . . 2 . . . A 13 VAL HG23 . 18400 1 157 . 1 1 13 13 VAL C C 13 176.796 . . . . . . A 13 VAL C . 18400 1 158 . 1 1 13 13 VAL CA C 13 64.349 . . 1 . . . A 13 VAL CA . 18400 1 159 . 1 1 13 13 VAL CB C 13 31.652 . . 1 . . . A 13 VAL CB . 18400 1 160 . 1 1 13 13 VAL CG1 C 13 20.018 . . 2 . . . A 13 VAL CG1 . 18400 1 161 . 1 1 13 13 VAL CG2 C 13 20.862 . . 2 . . . A 13 VAL CG2 . 18400 1 162 . 1 1 13 13 VAL N N 15 117.388 . . 1 . . . A 13 VAL N . 18400 1 163 . 1 1 14 14 ASN H H 1 8.011 . . 1 . . . A 14 ASN H . 18400 1 164 . 1 1 14 14 ASN HA H 1 4.781 . . 1 . . . A 14 ASN HA . 18400 1 165 . 1 1 14 14 ASN HB2 H 1 2.938 . . 2 . . . A 14 ASN HB2 . 18400 1 166 . 1 1 14 14 ASN HB3 H 1 3.090 . . 2 . . . A 14 ASN HB3 . 18400 1 167 . 1 1 14 14 ASN HD21 H 1 7.772 . . 2 . . . A 14 ASN HD21 . 18400 1 168 . 1 1 14 14 ASN HD22 H 1 6.955 . . 2 . . . A 14 ASN HD22 . 18400 1 169 . 1 1 14 14 ASN C C 13 176.606 . . . . . . A 14 ASN C . 18400 1 170 . 1 1 14 14 ASN CB C 13 38.851 . . 1 . . . A 14 ASN CB . 18400 1 171 . 1 1 14 14 ASN N N 15 117.303 . . 1 . . . A 14 ASN N . 18400 1 172 . 1 1 14 14 ASN ND2 N 15 113.224 . . . . . . A 14 ASN ND2 . 18400 1 173 . 1 1 15 15 GLY H H 1 8.288 . . 1 . . . A 15 GLY H . 18400 1 174 . 1 1 15 15 GLY HA2 H 1 4.253 . . 2 . . . A 15 GLY HA2 . 18400 1 175 . 1 1 15 15 GLY HA3 H 1 3.545 . . . . . . A 15 GLY HA3 . 18400 1 176 . 1 1 15 15 GLY C C 13 174.799 . . . . . . A 15 GLY C . 18400 1 177 . 1 1 15 15 GLY CA C 13 45.246 . . 1 . . . A 15 GLY CA . 18400 1 178 . 1 1 15 15 GLY N N 15 108.443 . . 1 . . . A 15 GLY N . 18400 1 179 . 1 1 16 16 GLU H H 1 8.045 . . 1 . . . A 16 GLU H . 18400 1 180 . 1 1 16 16 GLU HA H 1 4.373 . . 1 . . . A 16 GLU HA . 18400 1 181 . 1 1 16 16 GLU HB2 H 1 2.197 . . 2 . . . A 16 GLU HB2 . 18400 1 182 . 1 1 16 16 GLU HB3 H 1 1.999 . . 2 . . . A 16 GLU HB3 . 18400 1 183 . 1 1 16 16 GLU HG2 H 1 2.139 . . 2 . . . A 16 GLU HG2 . 18400 1 184 . 1 1 16 16 GLU HG3 H 1 2.230 . . 2 . . . A 16 GLU HG3 . 18400 1 185 . 1 1 16 16 GLU C C 13 176.564 . . . . . . A 16 GLU C . 18400 1 186 . 1 1 16 16 GLU CA C 13 55.798 . . 1 . . . A 16 GLU CA . 18400 1 187 . 1 1 16 16 GLU CB C 13 30.932 . . 1 . . . A 16 GLU CB . 18400 1 188 . 1 1 16 16 GLU CG C 13 36.175 . . 1 . . . A 16 GLU CG . 18400 1 189 . 1 1 16 16 GLU N N 15 122.005 . . 1 . . . A 16 GLU N . 18400 1 190 . 1 1 17 17 THR H H 1 8.758 . . 1 . . . A 17 THR H . 18400 1 191 . 1 1 17 17 THR HA H 1 4.583 . . 1 . . . A 17 THR HA . 18400 1 192 . 1 1 17 17 THR HB H 1 3.981 . . 1 . . . A 17 THR HB . 18400 1 193 . 1 1 17 17 THR HG21 H 1 1.133 . . . . . . A 17 THR HG21 . 18400 1 194 . 1 1 17 17 THR HG22 H 1 1.133 . . . . . . A 17 THR HG22 . 18400 1 195 . 1 1 17 17 THR HG23 H 1 1.133 . . . . . . A 17 THR HG23 . 18400 1 196 . 1 1 17 17 THR C C 13 174.583 . . . . . . A 17 THR C . 18400 1 197 . 1 1 17 17 THR CA C 13 63.471 . . 1 . . . A 17 THR CA . 18400 1 198 . 1 1 17 17 THR CB C 13 69.004 . . 1 . . . A 17 THR CB . 18400 1 199 . 1 1 17 17 THR CG2 C 13 21.865 . . 1 . . . A 17 THR CG2 . 18400 1 200 . 1 1 17 17 THR N N 15 120.458 . . 1 . . . A 17 THR N . 18400 1 201 . 1 1 18 18 LYS H H 1 8.848 . . 1 . . . A 18 LYS H . 18400 1 202 . 1 1 18 18 LYS HA H 1 4.581 . . 1 . . . A 18 LYS HA . 18400 1 203 . 1 1 18 18 LYS HB2 H 1 0.512 . . 2 . . . A 18 LYS HB2 . 18400 1 204 . 1 1 18 18 LYS HB3 H 1 1.496 . . 2 . . . A 18 LYS HB3 . 18400 1 205 . 1 1 18 18 LYS HG2 H 1 1.152 . . 2 . . . A 18 LYS HG2 . 18400 1 206 . 1 1 18 18 LYS HG3 H 1 1.274 . . 2 . . . A 18 LYS HG3 . 18400 1 207 . 1 1 18 18 LYS HD2 H 1 1.641 . . 2 . . . A 18 LYS HD2 . 18400 1 208 . 1 1 18 18 LYS HD3 H 1 1.763 . . 2 . . . A 18 LYS HD3 . 18400 1 209 . 1 1 18 18 LYS HE2 H 1 2.971 . . 2 . . . A 18 LYS HE2 . 18400 1 210 . 1 1 18 18 LYS HE3 H 1 2.971 . . 2 . . . A 18 LYS HE3 . 18400 1 211 . 1 1 18 18 LYS C C 13 174.995 . . . . . . A 18 LYS C . 18400 1 212 . 1 1 18 18 LYS CB C 13 36.219 . . 1 . . . A 18 LYS CB . 18400 1 213 . 1 1 18 18 LYS CG C 13 24.872 . . 1 . . . A 18 LYS CG . 18400 1 214 . 1 1 18 18 LYS CD C 13 28.552 . . 1 . . . A 18 LYS CD . 18400 1 215 . 1 1 18 18 LYS CE C 13 42.467 . . 1 . . . A 18 LYS CE . 18400 1 216 . 1 1 18 18 LYS N N 15 129.000 . . 1 . . . A 18 LYS N . 18400 1 217 . 1 1 19 19 THR H H 1 8.023 . . 1 . . . A 19 THR H . 18400 1 218 . 1 1 19 19 THR HA H 1 5.662 . . 1 . . . A 19 THR HA . 18400 1 219 . 1 1 19 19 THR HB H 1 4.370 . . 1 . . . A 19 THR HB . 18400 1 220 . 1 1 19 19 THR HG21 H 1 1.167 . . . . . . A 19 THR HG21 . 18400 1 221 . 1 1 19 19 THR HG22 H 1 1.167 . . . . . . A 19 THR HG22 . 18400 1 222 . 1 1 19 19 THR HG23 H 1 1.167 . . . . . . A 19 THR HG23 . 18400 1 223 . 1 1 19 19 THR C C 13 175.135 . . . . . . A 19 THR C . 18400 1 224 . 1 1 19 19 THR CA C 13 59.541 . . 1 . . . A 19 THR CA . 18400 1 225 . 1 1 19 19 THR CB C 13 72.571 . . 1 . . . A 19 THR CB . 18400 1 226 . 1 1 19 19 THR CG2 C 13 21.269 . . 1 . . . A 19 THR CG2 . 18400 1 227 . 1 1 19 19 THR N N 15 107.308 . . 1 . . . A 19 THR N . 18400 1 228 . 1 1 20 20 TRP H H 1 9.317 . . 1 . . . A 20 TRP H . 18400 1 229 . 1 1 20 20 TRP HA H 1 5.793 . . 1 . . . A 20 TRP HA . 18400 1 230 . 1 1 20 20 TRP HB2 H 1 3.280 . . 2 . . . A 20 TRP HB2 . 18400 1 231 . 1 1 20 20 TRP HB3 H 1 3.380 . . 2 . . . A 20 TRP HB3 . 18400 1 232 . 1 1 20 20 TRP HD1 H 1 8.078 . . 1 . . . A 20 TRP HD1 . 18400 1 233 . 1 1 20 20 TRP HE1 H 1 10.256 . . 1 . . . A 20 TRP HE1 . 18400 1 234 . 1 1 20 20 TRP HE3 H 1 6.988 . . 1 . . . A 20 TRP HE3 . 18400 1 235 . 1 1 20 20 TRP HZ2 H 1 7.058 . . 1 . . . A 20 TRP HZ2 . 18400 1 236 . 1 1 20 20 TRP HZ3 H 1 6.548 . . 1 . . . A 20 TRP HZ3 . 18400 1 237 . 1 1 20 20 TRP HH2 H 1 7.098 . . 1 . . . A 20 TRP HH2 . 18400 1 238 . 1 1 20 20 TRP CA C 13 55.233 . . 1 . . . A 20 TRP CA . 18400 1 239 . 1 1 20 20 TRP CB C 13 33.193 . . 1 . . . A 20 TRP CB . 18400 1 240 . 1 1 20 20 TRP CD1 C 13 127.883 . . 1 . . . A 20 TRP CD1 . 18400 1 241 . 1 1 20 20 TRP CE3 C 13 120.426 . . 1 . . . A 20 TRP CE3 . 18400 1 242 . 1 1 20 20 TRP CZ2 C 13 116.139 . . 1 . . . A 20 TRP CZ2 . 18400 1 243 . 1 1 20 20 TRP CZ3 C 13 122.341 . . 1 . . . A 20 TRP CZ3 . 18400 1 244 . 1 1 20 20 TRP CH2 C 13 126.318 . . 1 . . . A 20 TRP CH2 . 18400 1 245 . 1 1 20 20 TRP N N 15 120.113 . . 1 . . . A 20 TRP N . 18400 1 246 . 1 1 20 20 TRP NE1 N 15 134.205 . . 1 . . . A 20 TRP NE1 . 18400 1 247 . 1 1 21 21 THR H H 1 8.449 . . 1 . . . A 21 THR H . 18400 1 248 . 1 1 21 21 THR HA H 1 4.280 . . 1 . . . A 21 THR HA . 18400 1 249 . 1 1 21 21 THR HB H 1 4.280 . . 1 . . . A 21 THR HB . 18400 1 250 . 1 1 21 21 THR HG21 H 1 1.315 . . . . . . A 21 THR HG21 . 18400 1 251 . 1 1 21 21 THR HG22 H 1 1.315 . . . . . . A 21 THR HG22 . 18400 1 252 . 1 1 21 21 THR HG23 H 1 1.315 . . . . . . A 21 THR HG23 . 18400 1 253 . 1 1 21 21 THR CA C 13 62.844 . . 1 . . . A 21 THR CA . 18400 1 254 . 1 1 21 21 THR CB C 13 70.918 . . 1 . . . A 21 THR CB . 18400 1 255 . 1 1 21 21 THR CG2 C 13 21.675 . . 1 . . . A 21 THR CG2 . 18400 1 256 . 1 1 22 22 GLY H H 1 7.928 . . 1 . . . A 22 GLY H . 18400 1 257 . 1 1 22 22 GLY HA2 H 1 3.726 . . 2 . . . A 22 GLY HA2 . 18400 1 258 . 1 1 22 22 GLY HA3 H 1 0.857 . . 2 . . . A 22 GLY HA3 . 18400 1 259 . 1 1 22 22 GLY C C 13 172.841 . . . . . . A 22 GLY C . 18400 1 260 . 1 1 22 22 GLY CA C 13 44.229 . . 1 . . . A 22 GLY CA . 18400 1 261 . 1 1 23 23 GLN H H 1 7.141 . . 1 . . . A 23 GLN H . 18400 1 262 . 1 1 23 23 GLN HA H 1 4.533 . . 1 . . . A 23 GLN HA . 18400 1 263 . 1 1 23 23 GLN HB2 H 1 1.761 . . 2 . . . A 23 GLN HB2 . 18400 1 264 . 1 1 23 23 GLN HB3 H 1 2.082 . . 2 . . . A 23 GLN HB3 . 18400 1 265 . 1 1 23 23 GLN HG2 H 1 2.183 . . 2 . . . A 23 GLN HG2 . 18400 1 266 . 1 1 23 23 GLN HG3 H 1 2.183 . . 2 . . . A 23 GLN HG3 . 18400 1 267 . 1 1 23 23 GLN HE21 H 1 7.518 . . 2 . . . A 23 GLN HE21 . 18400 1 268 . 1 1 23 23 GLN HE22 H 1 6.852 . . 2 . . . A 23 GLN HE22 . 18400 1 269 . 1 1 23 23 GLN C C 13 176.979 . . . . . . A 23 GLN C . 18400 1 270 . 1 1 23 23 GLN CA C 13 54.099 . . 1 . . . A 23 GLN CA . 18400 1 271 . 1 1 23 23 GLN CB C 13 30.565 . . 1 . . . A 23 GLN CB . 18400 1 272 . 1 1 23 23 GLN CG C 13 33.495 . . 1 . . . A 23 GLN CG . 18400 1 273 . 1 1 23 23 GLN N N 15 117.973 . . 1 . . . A 23 GLN N . 18400 1 274 . 1 1 23 23 GLN NE2 N 15 112.938 . . . . . . A 23 GLN NE2 . 18400 1 275 . 1 1 24 24 GLY H H 1 8.841 . . 1 . . . A 24 GLY H . 18400 1 276 . 1 1 24 24 GLY HA2 H 1 4.284 . . . . . . A 24 GLY HA2 . 18400 1 277 . 1 1 24 24 GLY HA3 H 1 3.824 . . 2 . . . A 24 GLY HA3 . 18400 1 278 . 1 1 24 24 GLY C C 13 174.510 . . . . . . A 24 GLY C . 18400 1 279 . 1 1 24 24 GLY CA C 13 44.906 . . 1 . . . A 24 GLY CA . 18400 1 280 . 1 1 24 24 GLY N N 15 111.998 . . 1 . . . A 24 GLY N . 18400 1 281 . 1 1 25 25 ARG H H 1 8.444 . . 1 . . . A 25 ARG H . 18400 1 282 . 1 1 25 25 ARG HA H 1 4.179 . . 1 . . . A 25 ARG HA . 18400 1 283 . 1 1 25 25 ARG HB2 H 1 1.702 . . 2 . . . A 25 ARG HB2 . 18400 1 284 . 1 1 25 25 ARG HB3 H 1 1.702 . . 2 . . . A 25 ARG HB3 . 18400 1 285 . 1 1 25 25 ARG HG2 H 1 1.551 . . 2 . . . A 25 ARG HG2 . 18400 1 286 . 1 1 25 25 ARG HG3 H 1 1.684 . . 2 . . . A 25 ARG HG3 . 18400 1 287 . 1 1 25 25 ARG HD2 H 1 3.172 . . 2 . . . A 25 ARG HD2 . 18400 1 288 . 1 1 25 25 ARG HD3 H 1 3.172 . . 2 . . . A 25 ARG HD3 . 18400 1 289 . 1 1 25 25 ARG C C 13 177.025 . . . . . . A 25 ARG C . 18400 1 290 . 1 1 25 25 ARG CA C 13 56.285 . . 1 . . . A 25 ARG CA . 18400 1 291 . 1 1 25 25 ARG CB C 13 29.885 . . 1 . . . A 25 ARG CB . 18400 1 292 . 1 1 25 25 ARG CG C 13 27.333 . . 1 . . . A 25 ARG CG . 18400 1 293 . 1 1 25 25 ARG CD C 13 43.211 . . 1 . . . A 25 ARG CD . 18400 1 294 . 1 1 25 25 ARG N N 15 121.958 . . 1 . . . A 25 ARG N . 18400 1 295 . 1 1 26 26 THR H H 1 8.369 . . 1 . . . A 26 THR H . 18400 1 296 . 1 1 26 26 THR HA H 1 3.226 . . 1 . . . A 26 THR HA . 18400 1 297 . 1 1 26 26 THR HB H 1 3.577 . . 1 . . . A 26 THR HB . 18400 1 298 . 1 1 26 26 THR HG21 H 1 0.633 . . . . . . A 26 THR HG21 . 18400 1 299 . 1 1 26 26 THR HG22 H 1 0.633 . . . . . . A 26 THR HG22 . 18400 1 300 . 1 1 26 26 THR HG23 H 1 0.633 . . . . . . A 26 THR HG23 . 18400 1 301 . 1 1 26 26 THR CA C 13 60.422 . . 1 . . . A 26 THR CA . 18400 1 302 . 1 1 26 26 THR CB C 13 69.088 . . 1 . . . A 26 THR CB . 18400 1 303 . 1 1 26 26 THR CG2 C 13 20.889 . . 1 . . . A 26 THR CG2 . 18400 1 304 . 1 1 26 26 THR N N 15 122.468 . . 1 . . . A 26 THR N . 18400 1 305 . 1 1 27 27 PRO HA H 1 3.867 . . 1 . . . A 27 PRO HA . 18400 1 306 . 1 1 27 27 PRO HB2 H 1 0.255 . . 2 . . . A 27 PRO HB2 . 18400 1 307 . 1 1 27 27 PRO HB3 H 1 1.705 . . 2 . . . A 27 PRO HB3 . 18400 1 308 . 1 1 27 27 PRO HG2 H 1 0.747 . . 2 . . . A 27 PRO HG2 . 18400 1 309 . 1 1 27 27 PRO HG3 H 1 1.199 . . 2 . . . A 27 PRO HG3 . 18400 1 310 . 1 1 27 27 PRO HD2 H 1 1.297 . . 2 . . . A 27 PRO HD2 . 18400 1 311 . 1 1 27 27 PRO C C 13 177.571 . . . . . . A 27 PRO C . 18400 1 312 . 1 1 27 27 PRO CA C 13 62.174 . . 1 . . . A 27 PRO CA . 18400 1 313 . 1 1 27 27 PRO CB C 13 32.818 . . 1 . . . A 27 PRO CB . 18400 1 314 . 1 1 27 27 PRO CG C 13 27.301 . . 1 . . . A 27 PRO CG . 18400 1 315 . 1 1 28 28 LYS H H 1 8.903 . . 1 . . . A 28 LYS H . 18400 1 316 . 1 1 28 28 LYS HA H 1 3.925 . . 1 . . . A 28 LYS HA . 18400 1 317 . 1 1 28 28 LYS HB2 H 1 1.833 . . 2 . . . A 28 LYS HB2 . 18400 1 318 . 1 1 28 28 LYS HB3 H 1 1.833 . . 2 . . . A 28 LYS HB3 . 18400 1 319 . 1 1 28 28 LYS HG2 H 1 1.339 . . 2 . . . A 28 LYS HG2 . 18400 1 320 . 1 1 28 28 LYS HG3 H 1 1.495 . . 2 . . . A 28 LYS HG3 . 18400 1 321 . 1 1 28 28 LYS HD2 H 1 1.647 . . 2 . . . A 28 LYS HD2 . 18400 1 322 . 1 1 28 28 LYS HD3 H 1 1.647 . . 2 . . . A 28 LYS HD3 . 18400 1 323 . 1 1 28 28 LYS CA C 13 60.815 . . 1 . . . A 28 LYS CA . 18400 1 324 . 1 1 28 28 LYS CG C 13 25.133 . . 1 . . . A 28 LYS CG . 18400 1 325 . 1 1 28 28 LYS CD C 13 29.487 . . 1 . . . A 28 LYS CD . 18400 1 326 . 1 1 28 28 LYS N N 15 126.298 . . 1 . . . A 28 LYS N . 18400 1 327 . 1 1 29 29 PRO HA H 1 4.289 . . 1 . . . A 29 PRO HA . 18400 1 328 . 1 1 29 29 PRO HB2 H 1 1.369 . . 2 . . . A 29 PRO HB2 . 18400 1 329 . 1 1 29 29 PRO HB3 H 1 2.563 . . 2 . . . A 29 PRO HB3 . 18400 1 330 . 1 1 29 29 PRO HG2 H 1 2.029 . . 2 . . . A 29 PRO HG2 . 18400 1 331 . 1 1 29 29 PRO HG3 H 1 2.204 . . 2 . . . A 29 PRO HG3 . 18400 1 332 . 1 1 29 29 PRO HD2 H 1 2.784 . . 2 . . . A 29 PRO HD2 . 18400 1 333 . 1 1 29 29 PRO HD3 H 1 3.827 . . 2 . . . A 29 PRO HD3 . 18400 1 334 . 1 1 29 29 PRO C C 13 180.695 . . . . . . A 29 PRO C . 18400 1 335 . 1 1 29 29 PRO CA C 13 65.875 . . 1 . . . A 29 PRO CA . 18400 1 336 . 1 1 29 29 PRO CB C 13 31.770 . . 1 . . . A 29 PRO CB . 18400 1 337 . 1 1 29 29 PRO CG C 13 27.342 . . . . . . A 29 PRO CG . 18400 1 338 . 1 1 29 29 PRO CD C 13 50.864 . . 1 . . . A 29 PRO CD . 18400 1 339 . 1 1 30 30 ILE H H 1 6.051 . . 1 . . . A 30 ILE H . 18400 1 340 . 1 1 30 30 ILE HA H 1 3.021 . . 1 . . . A 30 ILE HA . 18400 1 341 . 1 1 30 30 ILE HB H 1 0.860 . . 1 . . . A 30 ILE HB . 18400 1 342 . 1 1 30 30 ILE HG12 H 1 -0.637 . . 2 . . . A 30 ILE HG12 . 18400 1 343 . 1 1 30 30 ILE HG13 H 1 0.312 . . 2 . . . A 30 ILE HG13 . 18400 1 344 . 1 1 30 30 ILE HG21 H 1 0.115 . . 1 . . . A 30 ILE HG21 . 18400 1 345 . 1 1 30 30 ILE HG22 H 1 0.115 . . 1 . . . A 30 ILE HG22 . 18400 1 346 . 1 1 30 30 ILE HG23 H 1 0.115 . . 1 . . . A 30 ILE HG23 . 18400 1 347 . 1 1 30 30 ILE HD11 H 1 0.159 . . 1 . . . A 30 ILE HD11 . 18400 1 348 . 1 1 30 30 ILE HD12 H 1 0.159 . . 1 . . . A 30 ILE HD12 . 18400 1 349 . 1 1 30 30 ILE HD13 H 1 0.159 . . 1 . . . A 30 ILE HD13 . 18400 1 350 . 1 1 30 30 ILE C C 13 176.633 . . . . . . A 30 ILE C . 18400 1 351 . 1 1 30 30 ILE CA C 13 63.949 . . 1 . . . A 30 ILE CA . 18400 1 352 . 1 1 30 30 ILE CB C 13 36.650 . . 1 . . . A 30 ILE CB . 18400 1 353 . 1 1 30 30 ILE CG2 C 13 16.469 . . 1 . . . A 30 ILE CG2 . 18400 1 354 . 1 1 30 30 ILE CD1 C 13 12.289 . . 1 . . . A 30 ILE CD1 . 18400 1 355 . 1 1 30 30 ILE N N 15 114.387 . . 1 . . . A 30 ILE N . 18400 1 356 . 1 1 31 31 ALA H H 1 7.922 . . 1 . . . A 31 ALA H . 18400 1 357 . 1 1 31 31 ALA HA H 1 3.720 . . 1 . . . A 31 ALA HA . 18400 1 358 . 1 1 31 31 ALA HB1 H 1 1.190 . . 1 . . . A 31 ALA HB1 . 18400 1 359 . 1 1 31 31 ALA HB2 H 1 1.190 . . 1 . . . A 31 ALA HB2 . 18400 1 360 . 1 1 31 31 ALA HB3 H 1 1.190 . . 1 . . . A 31 ALA HB3 . 18400 1 361 . 1 1 31 31 ALA C C 13 181.571 . . . . . . A 31 ALA C . 18400 1 362 . 1 1 31 31 ALA CA C 13 55.456 . . 1 . . . A 31 ALA CA . 18400 1 363 . 1 1 31 31 ALA CB C 13 17.825 . . 1 . . . A 31 ALA CB . 18400 1 364 . 1 1 31 31 ALA N N 15 123.060 . . 1 . . . A 31 ALA N . 18400 1 365 . 1 1 32 32 GLN H H 1 8.438 . . 1 . . . A 32 GLN H . 18400 1 366 . 1 1 32 32 GLN HA H 1 3.934 . . 1 . . . A 32 GLN HA . 18400 1 367 . 1 1 32 32 GLN HB2 H 1 1.896 . . 2 . . . A 32 GLN HB2 . 18400 1 368 . 1 1 32 32 GLN HB3 H 1 2.050 . . 2 . . . A 32 GLN HB3 . 18400 1 369 . 1 1 32 32 GLN HG2 H 1 2.306 . . 2 . . . A 32 GLN HG2 . 18400 1 370 . 1 1 32 32 GLN HG3 H 1 2.356 . . 2 . . . A 32 GLN HG3 . 18400 1 371 . 1 1 32 32 GLN HE21 H 1 7.702 . . 2 . . . A 32 GLN HE21 . 18400 1 372 . 1 1 32 32 GLN HE22 H 1 6.794 . . 2 . . . A 32 GLN HE22 . 18400 1 373 . 1 1 32 32 GLN C C 13 178.025 . . . . . . A 32 GLN C . 18400 1 374 . 1 1 32 32 GLN CA C 13 58.424 . . 1 . . . A 32 GLN CA . 18400 1 375 . 1 1 32 32 GLN CB C 13 28.285 . . 1 . . . A 32 GLN CB . 18400 1 376 . 1 1 32 32 GLN CG C 13 33.658 . . 1 . . . A 32 GLN CG . 18400 1 377 . 1 1 32 32 GLN N N 15 117.568 . . 1 . . . A 32 GLN N . 18400 1 378 . 1 1 32 32 GLN NE2 N 15 112.486 . . . . . . A 32 GLN NE2 . 18400 1 379 . 1 1 33 33 ALA H H 1 7.099 . . 1 . . . A 33 ALA H . 18400 1 380 . 1 1 33 33 ALA HA H 1 4.282 . . 1 . . . A 33 ALA HA . 18400 1 381 . 1 1 33 33 ALA HB1 H 1 1.710 . . 1 . . . A 33 ALA HB1 . 18400 1 382 . 1 1 33 33 ALA HB2 H 1 1.710 . . 1 . . . A 33 ALA HB2 . 18400 1 383 . 1 1 33 33 ALA HB3 H 1 1.710 . . 1 . . . A 33 ALA HB3 . 18400 1 384 . 1 1 33 33 ALA C C 13 181.426 . . . . . . A 33 ALA C . 18400 1 385 . 1 1 33 33 ALA CA C 13 55.082 . . 1 . . . A 33 ALA CA . 18400 1 386 . 1 1 33 33 ALA CB C 13 18.720 . . 1 . . . A 33 ALA CB . 18400 1 387 . 1 1 33 33 ALA N N 15 121.972 . . 1 . . . A 33 ALA N . 18400 1 388 . 1 1 34 34 LEU H H 1 8.538 . . 1 . . . A 34 LEU H . 18400 1 389 . 1 1 34 34 LEU HA H 1 4.297 . . 1 . . . A 34 LEU HA . 18400 1 390 . 1 1 34 34 LEU HB2 H 1 1.565 . . 2 . . . A 34 LEU HB2 . 18400 1 391 . 1 1 34 34 LEU HB3 H 1 1.757 . . 2 . . . A 34 LEU HB3 . 18400 1 392 . 1 1 34 34 LEU HG H 1 1.754 . . 1 . . . A 34 LEU HG . 18400 1 393 . 1 1 34 34 LEU HD11 H 1 0.751 . . 2 . . . A 34 LEU HD11 . 18400 1 394 . 1 1 34 34 LEU HD12 H 1 0.753 . . . . . . A 34 LEU HD12 . 18400 1 395 . 1 1 34 34 LEU HD13 H 1 0.753 . . . . . . A 34 LEU HD13 . 18400 1 396 . 1 1 34 34 LEU C C 13 182.198 . . . . . . A 34 LEU C . 18400 1 397 . 1 1 34 34 LEU CA C 13 57.310 . . 1 . . . A 34 LEU CA . 18400 1 398 . 1 1 34 34 LEU CB C 13 40.490 . . 1 . . . A 34 LEU CB . 18400 1 399 . 1 1 34 34 LEU CG C 13 27.207 . . 1 . . . A 34 LEU CG . 18400 1 400 . 1 1 34 34 LEU CD1 C 13 24.875 . . 2 . . . A 34 LEU CD1 . 18400 1 401 . 1 1 34 34 LEU CD2 C 13 22.678 . . 2 . . . A 34 LEU CD2 . 18400 1 402 . 1 1 34 34 LEU N N 15 119.898 . . 1 . . . A 34 LEU N . 18400 1 403 . 1 1 35 35 ALA H H 1 7.741 . . 1 . . . A 35 ALA H . 18400 1 404 . 1 1 35 35 ALA HA H 1 4.222 . . 1 . . . A 35 ALA HA . 18400 1 405 . 1 1 35 35 ALA HB1 H 1 1.531 . . 1 . . . A 35 ALA HB1 . 18400 1 406 . 1 1 35 35 ALA HB2 H 1 1.531 . . 1 . . . A 35 ALA HB2 . 18400 1 407 . 1 1 35 35 ALA HB3 H 1 1.531 . . 1 . . . A 35 ALA HB3 . 18400 1 408 . 1 1 35 35 ALA C C 13 179.762 . . . . . . A 35 ALA C . 18400 1 409 . 1 1 35 35 ALA CA C 13 54.226 . . 1 . . . A 35 ALA CA . 18400 1 410 . 1 1 35 35 ALA CB C 13 17.744 . . 1 . . . A 35 ALA CB . 18400 1 411 . 1 1 35 35 ALA N N 15 122.660 . . 1 . . . A 35 ALA N . 18400 1 412 . 1 1 36 36 GLU H H 1 7.496 . . 1 . . . A 36 GLU H . 18400 1 413 . 1 1 36 36 GLU HA H 1 4.403 . . 1 . . . A 36 GLU HA . 18400 1 414 . 1 1 36 36 GLU HB2 H 1 2.201 . . 2 . . . A 36 GLU HB2 . 18400 1 415 . 1 1 36 36 GLU HB3 H 1 2.299 . . 2 . . . A 36 GLU HB3 . 18400 1 416 . 1 1 36 36 GLU HG2 H 1 2.319 . . 2 . . . A 36 GLU HG2 . 18400 1 417 . 1 1 36 36 GLU HG3 H 1 2.540 . . 2 . . . A 36 GLU HG3 . 18400 1 418 . 1 1 36 36 GLU C C 13 177.531 . . . . . . A 36 GLU C . 18400 1 419 . 1 1 36 36 GLU CA C 13 55.856 . . 1 . . . A 36 GLU CA . 18400 1 420 . 1 1 36 36 GLU CB C 13 29.741 . . 1 . . . A 36 GLU CB . 18400 1 421 . 1 1 36 36 GLU CG C 13 36.204 . . 1 . . . A 36 GLU CG . 18400 1 422 . 1 1 36 36 GLU N N 15 116.640 . . 1 . . . A 36 GLU N . 18400 1 423 . 1 1 37 37 GLY H H 1 7.802 . . 1 . . . A 37 GLY H . 18400 1 424 . 1 1 37 37 GLY HA2 H 1 4.436 . . . . . . A 37 GLY HA2 . 18400 1 425 . 1 1 37 37 GLY HA3 H 1 3.802 . . 2 . . . A 37 GLY HA3 . 18400 1 426 . 1 1 37 37 GLY C C 13 176.072 . . . . . . A 37 GLY C . 18400 1 427 . 1 1 37 37 GLY CA C 13 45.369 . . 1 . . . A 37 GLY CA . 18400 1 428 . 1 1 37 37 GLY N N 15 106.885 . . 1 . . . A 37 GLY N . 18400 1 429 . 1 1 38 38 LYS H H 1 7.935 . . 1 . . . A 38 LYS H . 18400 1 430 . 1 1 38 38 LYS HA H 1 4.479 . . 1 . . . A 38 LYS HA . 18400 1 431 . 1 1 38 38 LYS HB2 H 1 1.559 . . 2 . . . A 38 LYS HB2 . 18400 1 432 . 1 1 38 38 LYS HB3 H 1 2.176 . . 2 . . . A 38 LYS HB3 . 18400 1 433 . 1 1 38 38 LYS HG2 H 1 1.649 . . 2 . . . A 38 LYS HG2 . 18400 1 434 . 1 1 38 38 LYS HG3 H 1 1.522 . . 2 . . . A 38 LYS HG3 . 18400 1 435 . 1 1 38 38 LYS HD2 H 1 1.695 . . 2 . . . A 38 LYS HD2 . 18400 1 436 . 1 1 38 38 LYS HD3 H 1 1.695 . . 2 . . . A 38 LYS HD3 . 18400 1 437 . 1 1 38 38 LYS HE2 H 1 3.030 . . 2 . . . A 38 LYS HE2 . 18400 1 438 . 1 1 38 38 LYS HE3 H 1 3.030 . . 2 . . . A 38 LYS HE3 . 18400 1 439 . 1 1 38 38 LYS C C 13 174.921 . . . . . . A 38 LYS C . 18400 1 440 . 1 1 38 38 LYS CA C 13 55.927 . . 1 . . . A 38 LYS CA . 18400 1 441 . 1 1 38 38 LYS CB C 13 31.850 . . 1 . . . A 38 LYS CB . 18400 1 442 . 1 1 38 38 LYS CG C 13 26.012 . . 1 . . . A 38 LYS CG . 18400 1 443 . 1 1 38 38 LYS CD C 13 28.405 . . 1 . . . A 38 LYS CD . 18400 1 444 . 1 1 38 38 LYS CE C 13 42.412 . . 1 . . . A 38 LYS CE . 18400 1 445 . 1 1 38 38 LYS N N 15 120.419 . . 1 . . . A 38 LYS N . 18400 1 446 . 1 1 39 39 SER H H 1 8.579 . . 1 . . . A 39 SER H . 18400 1 447 . 1 1 39 39 SER HA H 1 4.812 . . 1 . . . A 39 SER HA . 18400 1 448 . 1 1 39 39 SER HB2 H 1 3.813 . . 2 . . . A 39 SER HB2 . 18400 1 449 . 1 1 39 39 SER HB3 H 1 3.996 . . 2 . . . A 39 SER HB3 . 18400 1 450 . 1 1 39 39 SER C C 13 176.690 . . . . . . A 39 SER C . 18400 1 451 . 1 1 39 39 SER CA C 13 56.473 . . 1 . . . A 39 SER CA . 18400 1 452 . 1 1 39 39 SER CB C 13 65.933 . . 1 . . . A 39 SER CB . 18400 1 453 . 1 1 39 39 SER N N 15 114.172 . . 1 . . . A 39 SER N . 18400 1 454 . 1 1 40 40 LEU H H 1 9.038 . . 1 . . . A 40 LEU H . 18400 1 455 . 1 1 40 40 LEU HA H 1 4.201 . . 1 . . . A 40 LEU HA . 18400 1 456 . 1 1 40 40 LEU HB2 H 1 1.706 . . 2 . . . A 40 LEU HB2 . 18400 1 457 . 1 1 40 40 LEU HB3 H 1 1.769 . . 2 . . . A 40 LEU HB3 . 18400 1 458 . 1 1 40 40 LEU HG H 1 1.737 . . 1 . . . A 40 LEU HG . 18400 1 459 . 1 1 40 40 LEU HD11 H 1 0.761 . . 2 . . . A 40 LEU HD11 . 18400 1 460 . 1 1 40 40 LEU HD12 H 1 0.761 . . 2 . . . A 40 LEU HD12 . 18400 1 461 . 1 1 40 40 LEU HD13 H 1 0.761 . . 2 . . . A 40 LEU HD13 . 18400 1 462 . 1 1 40 40 LEU HD21 H 1 0.707 . . 2 . . . A 40 LEU HD21 . 18400 1 463 . 1 1 40 40 LEU HD22 H 1 0.707 . . 2 . . . A 40 LEU HD22 . 18400 1 464 . 1 1 40 40 LEU HD23 H 1 0.707 . . 2 . . . A 40 LEU HD23 . 18400 1 465 . 1 1 40 40 LEU C C 13 179.329 . . . . . . A 40 LEU C . 18400 1 466 . 1 1 40 40 LEU CA C 13 58.049 . . 1 . . . A 40 LEU CA . 18400 1 467 . 1 1 40 40 LEU CB C 13 41.038 . . 1 . . . A 40 LEU CB . 18400 1 468 . 1 1 40 40 LEU CD1 C 13 24.116 . . 2 . . . A 40 LEU CD1 . 18400 1 469 . 1 1 40 40 LEU N N 15 126.212 . . 1 . . . A 40 LEU N . 18400 1 470 . 1 1 41 41 ASP H H 1 8.217 . . 1 . . . A 41 ASP H . 18400 1 471 . 1 1 41 41 ASP HA H 1 4.580 . . 1 . . . A 41 ASP HA . 18400 1 472 . 1 1 41 41 ASP HB2 H 1 2.606 . . 2 . . . A 41 ASP HB2 . 18400 1 473 . 1 1 41 41 ASP HB3 H 1 2.774 . . 2 . . . A 41 ASP HB3 . 18400 1 474 . 1 1 41 41 ASP C C 13 179.063 . . . . . . A 41 ASP C . 18400 1 475 . 1 1 41 41 ASP CA C 13 56.353 . . 1 . . . A 41 ASP CA . 18400 1 476 . 1 1 41 41 ASP CB C 13 40.217 . . 1 . . . A 41 ASP CB . 18400 1 477 . 1 1 41 41 ASP N N 15 115.700 . . 1 . . . A 41 ASP N . 18400 1 478 . 1 1 42 42 ASP H H 1 7.959 . . 1 . . . A 42 ASP H . 18400 1 479 . 1 1 42 42 ASP HA H 1 4.422 . . 1 . . . A 42 ASP HA . 18400 1 480 . 1 1 42 42 ASP HB2 H 1 2.366 . . 2 . . . A 42 ASP HB2 . 18400 1 481 . 1 1 42 42 ASP HB3 H 1 2.709 . . 2 . . . A 42 ASP HB3 . 18400 1 482 . 1 1 42 42 ASP C C 13 177.484 . . . . . . A 42 ASP C . 18400 1 483 . 1 1 42 42 ASP CB C 13 40.234 . . 1 . . . A 42 ASP CB . 18400 1 484 . 1 1 42 42 ASP N N 15 119.466 . . 1 . . . A 42 ASP N . 18400 1 485 . 1 1 43 43 PHE H H 1 8.320 . . 1 . . . A 43 PHE H . 18400 1 486 . 1 1 43 43 PHE HA H 1 4.873 . . 1 . . . A 43 PHE HA . 18400 1 487 . 1 1 43 43 PHE HB2 H 1 3.227 . . 2 . . . A 43 PHE HB2 . 18400 1 488 . 1 1 43 43 PHE HB3 H 1 4.185 . . 2 . . . A 43 PHE HB3 . 18400 1 489 . 1 1 43 43 PHE HD1 H 1 7.837 . . 3 . . . A 43 PHE HD1 . 18400 1 490 . 1 1 43 43 PHE HD2 H 1 7.837 . . 3 . . . A 43 PHE HD2 . 18400 1 491 . 1 1 43 43 PHE HE1 H 1 7.271 . . 3 . . . A 43 PHE HE1 . 18400 1 492 . 1 1 43 43 PHE HE2 H 1 7.271 . . 3 . . . A 43 PHE HE2 . 18400 1 493 . 1 1 43 43 PHE HZ H 1 7.125 . . 1 . . . A 43 PHE HZ . 18400 1 494 . 1 1 43 43 PHE C C 13 175.641 . . . . . . A 43 PHE C . 18400 1 495 . 1 1 43 43 PHE CA C 13 58.196 . . 1 . . . A 43 PHE CA . 18400 1 496 . 1 1 43 43 PHE CB C 13 39.344 . . 1 . . . A 43 PHE CB . 18400 1 497 . 1 1 43 43 PHE CD1 C 13 132.938 . . . . . . A 43 PHE CD1 . 18400 1 498 . 1 1 43 43 PHE CD2 C 13 132.938 . . . . . . A 43 PHE CD2 . 18400 1 499 . 1 1 43 43 PHE CE1 C 13 130.766 . . . . . . A 43 PHE CE1 . 18400 1 500 . 1 1 43 43 PHE CE2 C 13 130.766 . . . . . . A 43 PHE CE2 . 18400 1 501 . 1 1 43 43 PHE CZ C 13 129.276 . . 1 . . . A 43 PHE CZ . 18400 1 502 . 1 1 43 43 PHE N N 15 117.109 . . 1 . . . A 43 PHE N . 18400 1 503 . 1 1 44 44 LEU H H 1 7.387 . . 1 . . . A 44 LEU H . 18400 1 504 . 1 1 44 44 LEU HA H 1 4.428 . . 1 . . . A 44 LEU HA . 18400 1 505 . 1 1 44 44 LEU HB2 H 1 1.621 . . 2 . . . A 44 LEU HB2 . 18400 1 506 . 1 1 44 44 LEU HB3 H 1 1.817 . . 2 . . . A 44 LEU HB3 . 18400 1 507 . 1 1 44 44 LEU HG H 1 1.949 . . 1 . . . A 44 LEU HG . 18400 1 508 . 1 1 44 44 LEU HD11 H 1 0.786 . . 2 . . . A 44 LEU HD11 . 18400 1 509 . 1 1 44 44 LEU HD12 H 1 0.786 . . 2 . . . A 44 LEU HD12 . 18400 1 510 . 1 1 44 44 LEU HD13 H 1 0.786 . . 2 . . . A 44 LEU HD13 . 18400 1 511 . 1 1 44 44 LEU HD21 H 1 1.016 . . 2 . . . A 44 LEU HD21 . 18400 1 512 . 1 1 44 44 LEU HD22 H 1 1.016 . . 2 . . . A 44 LEU HD22 . 18400 1 513 . 1 1 44 44 LEU HD23 H 1 1.016 . . 2 . . . A 44 LEU HD23 . 18400 1 514 . 1 1 44 44 LEU C C 13 178.294 . . . . . . A 44 LEU C . 18400 1 515 . 1 1 44 44 LEU CA C 13 56.434 . . 1 . . . A 44 LEU CA . 18400 1 516 . 1 1 44 44 LEU CB C 13 42.835 . . 1 . . . A 44 LEU CB . 18400 1 517 . 1 1 44 44 LEU CD1 C 13 24.251 . . 2 . . . A 44 LEU CD1 . 18400 1 518 . 1 1 44 44 LEU CD2 C 13 24.251 . . 2 . . . A 44 LEU CD2 . 18400 1 519 . 1 1 44 44 LEU N N 15 122.188 . . 1 . . . A 44 LEU N . 18400 1 520 . 1 1 45 45 ILE H H 1 7.727 . . 1 . . . A 45 ILE H . 18400 1 521 . 1 1 45 45 ILE HA H 1 3.736 . . 1 . . . A 45 ILE HA . 18400 1 522 . 1 1 45 45 ILE HB H 1 1.444 . . 1 . . . A 45 ILE HB . 18400 1 523 . 1 1 45 45 ILE HG21 H 1 0.885 . . 1 . . . A 45 ILE HG21 . 18400 1 524 . 1 1 45 45 ILE HG22 H 1 0.885 . . 1 . . . A 45 ILE HG22 . 18400 1 525 . 1 1 45 45 ILE HG23 H 1 0.885 . . 1 . . . A 45 ILE HG23 . 18400 1 526 . 1 1 45 45 ILE HD11 H 1 0.740 . . 1 . . . A 45 ILE HD11 . 18400 1 527 . 1 1 45 45 ILE HD12 H 1 0.740 . . 1 . . . A 45 ILE HD12 . 18400 1 528 . 1 1 45 45 ILE HD13 H 1 0.740 . . 1 . . . A 45 ILE HD13 . 18400 1 529 . 1 1 45 45 ILE CA C 13 64.768 . . 1 . . . A 45 ILE CA . 18400 1 530 . 1 1 45 45 ILE CB C 13 39.269 . . 1 . . . A 45 ILE CB . 18400 1 531 . 1 1 45 45 ILE CG1 C 13 29.379 . . 1 . . . A 45 ILE CG1 . 18400 1 532 . 1 1 45 45 ILE CG2 C 13 17.689 . . 1 . . . A 45 ILE CG2 . 18400 1 533 . 1 1 45 45 ILE CD1 C 13 14.324 . . 1 . . . A 45 ILE CD1 . 18400 1 534 . 1 1 45 45 ILE N N 15 127.639 . . 1 . . . A 45 ILE N . 18400 1 stop_ save_