data_17301 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17301 _Entry.Title ; NMR Structure of an Archaeal DNA Binding Protein Sso7c4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-11-16 _Entry.Accession_date 2010-11-16 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Chun-Hua Hsu . . . 17301 2 Andrew Wang . H.J. . 17301 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17301 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 55 17301 '1H chemical shifts' 415 17301 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 2 . . 2012-03-13 2010-11-16 update BMRB 'update entry citation' 17301 1 . . 2011-06-01 2010-11-16 original author 'original release' 17301 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17301 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21546550 _Citation.Full_citation . _Citation.Title 'The DNA-recognition fold of Sso7c4 suggests a new member of SpoVT-AbrB superfamily from archaea.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 39 _Citation.Journal_issue 15 _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 6764 _Citation.Page_last 6774 _Citation.Year 2011 _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 Chun-Hua Hsu . . . 17301 1 2 'Andrew H-J' Wang . . . 17301 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17301 _Assembly.ID 1 _Assembly.Name Sso7c4 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 12284 _Assembly.Enzyme_commission_number . _Assembly.Details homodimer _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 'Sso7c4, Subunit 1' 1 $Sso7c4 A . yes native no no . . . 17301 1 2 'Sso7c4, Subunit 2' 1 $Sso7c4 B . yes native no no . . . 17301 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Sso7c4 _Entity.Sf_category entity _Entity.Sf_framecode Sso7c4 _Entity.Entry_ID 17301 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Sso7c4 _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 ; AVEEIVKVSRNYQVTIPAKV RQKFQIKEGDLVKVTFDESE GVVKIQLLKEPWK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 2,A _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 53 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6142 _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 2L66 . "The Dna-Recognition Fold Of Sso7c4 Suggests A New Member Of Spovt-Abrb Superfamily From Archaea" . . . . . 100.00 53 100.00 100.00 2.83e-27 . . . . 17301 1 2 no GB ACP36221 . "transcriptional regulator, AbrB family [Sulfolobus islandicus L.S.2.15]" . . . . . 100.00 54 98.11 100.00 5.73e-27 . . . . 17301 1 3 no GB ACP38810 . "transcriptional regulator, AbrB family [Sulfolobus islandicus M.14.25]" . . . . . 100.00 54 98.11 100.00 5.73e-27 . . . . 17301 1 4 no GB ACP46446 . "transcriptional regulator, AbrB family [Sulfolobus islandicus Y.G.57.14]" . . . . . 100.00 54 98.11 100.00 5.73e-27 . . . . 17301 1 5 no GB ACP47847 . "transcriptional regulator, AbrB family [Sulfolobus islandicus Y.N.15.51]" . . . . . 100.00 54 98.11 100.00 5.73e-27 . . . . 17301 1 6 no GB ACP56015 . "transcriptional regulator, AbrB family [Sulfolobus islandicus M.16.27]" . . . . . 100.00 54 98.11 100.00 5.73e-27 . . . . 17301 1 7 no REF WP_012712036 . "AbrB family transcriptional regulator [Sulfolobus islandicus]" . . . . . 100.00 54 98.11 100.00 5.73e-27 . . . . 17301 1 8 no REF WP_014511480 . "AbrB family transcriptional regulator [Sulfolobus solfataricus]" . . . . . 100.00 54 100.00 100.00 2.33e-27 . . . . 17301 1 9 no REF WP_029552626 . "AbrB family transcriptional regulator [Sulfolobus solfataricus]" . . . . . 92.45 49 97.96 100.00 2.53e-24 . . . . 17301 1 10 no SP P81552 . "RecName: Full=Repressor-like protein SSo7c4" . . . . . 90.57 56 97.92 97.92 2.48e-22 . . . . 17301 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'DNA Binding Protein' 17301 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 2 ALA . 17301 1 2 3 VAL . 17301 1 3 4 GLU . 17301 1 4 5 GLU . 17301 1 5 6 ILE . 17301 1 6 7 VAL . 17301 1 7 8 LYS . 17301 1 8 9 VAL . 17301 1 9 10 SER . 17301 1 10 11 ARG . 17301 1 11 12 ASN . 17301 1 12 13 TYR . 17301 1 13 14 GLN . 17301 1 14 15 VAL . 17301 1 15 16 THR . 17301 1 16 17 ILE . 17301 1 17 18 PRO . 17301 1 18 19 ALA . 17301 1 19 20 LYS . 17301 1 20 21 VAL . 17301 1 21 22 ARG . 17301 1 22 23 GLN . 17301 1 23 24 LYS . 17301 1 24 25 PHE . 17301 1 25 26 GLN . 17301 1 26 27 ILE . 17301 1 27 28 LYS . 17301 1 28 29 GLU . 17301 1 29 30 GLY . 17301 1 30 31 ASP . 17301 1 31 32 LEU . 17301 1 32 33 VAL . 17301 1 33 34 LYS . 17301 1 34 35 VAL . 17301 1 35 36 THR . 17301 1 36 37 PHE . 17301 1 37 38 ASP . 17301 1 38 39 GLU . 17301 1 39 40 SER . 17301 1 40 41 GLU . 17301 1 41 42 GLY . 17301 1 42 43 VAL . 17301 1 43 44 VAL . 17301 1 44 45 LYS . 17301 1 45 46 ILE . 17301 1 46 47 GLN . 17301 1 47 48 LEU . 17301 1 48 49 LEU . 17301 1 49 50 LYS . 17301 1 50 51 GLU . 17301 1 51 52 PRO . 17301 1 52 53 TRP . 17301 1 53 54 LYS . 17301 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 . ALA 1 1 17301 1 . VAL 2 2 17301 1 . GLU 3 3 17301 1 . GLU 4 4 17301 1 . ILE 5 5 17301 1 . VAL 6 6 17301 1 . LYS 7 7 17301 1 . VAL 8 8 17301 1 . SER 9 9 17301 1 . ARG 10 10 17301 1 . ASN 11 11 17301 1 . TYR 12 12 17301 1 . GLN 13 13 17301 1 . VAL 14 14 17301 1 . THR 15 15 17301 1 . ILE 16 16 17301 1 . PRO 17 17 17301 1 . ALA 18 18 17301 1 . LYS 19 19 17301 1 . VAL 20 20 17301 1 . ARG 21 21 17301 1 . GLN 22 22 17301 1 . LYS 23 23 17301 1 . PHE 24 24 17301 1 . GLN 25 25 17301 1 . ILE 26 26 17301 1 . LYS 27 27 17301 1 . GLU 28 28 17301 1 . GLY 29 29 17301 1 . ASP 30 30 17301 1 . LEU 31 31 17301 1 . VAL 32 32 17301 1 . LYS 33 33 17301 1 . VAL 34 34 17301 1 . THR 35 35 17301 1 . PHE 36 36 17301 1 . ASP 37 37 17301 1 . GLU 38 38 17301 1 . SER 39 39 17301 1 . GLU 40 40 17301 1 . GLY 41 41 17301 1 . VAL 42 42 17301 1 . VAL 43 43 17301 1 . LYS 44 44 17301 1 . ILE 45 45 17301 1 . GLN 46 46 17301 1 . LEU 47 47 17301 1 . LEU 48 48 17301 1 . LYS 49 49 17301 1 . GLU 50 50 17301 1 . PRO 51 51 17301 1 . TRP 52 52 17301 1 . LYS 53 53 17301 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 17301 _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 $Sso7c4 . 2287 organism . 'Sulfolobus solfataricus' 'Sulfolobus solfataricus' . . Archaea . Sulfolobus solfataricus . . . . . . . . . . . . . . . . . . . . . 17301 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 17301 _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 $Sso7c4 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET-30 . . . . . . 17301 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17301 _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 Sso7c4 '[U-99% 15N]' . . 1 $Sso7c4 . . 1.5 . . mM . . . . 17301 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17301 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17301 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17301 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17301 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17301 _Sample.ID 2 _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 Sso7c4 'natural abundance' . . 1 $Sso7c4 . . 1 . . mM . . . . 17301 2 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17301 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17301 2 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17301 2 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17301 2 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 17301 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 17301 1 pH 5.0 . pH 17301 1 pressure 1 . atm 17301 1 temperature 310 . K 17301 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17301 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17301 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17301 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17301 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17301 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17301 2 processing 17301 2 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 17301 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17301 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 17301 _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 Bruker Avance . 800 . . . 17301 1 2 spectrometer_2 Bruker Avance . 600 . . . 17301 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 17301 _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 DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17301 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17301 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17301 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17301 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17301 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17301 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 17301 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 17301 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 17301 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 17301 _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 DQF-COSY' . . . 17301 1 2 '2D 1H-1H TOCSY' . . . 17301 1 3 '2D 1H-1H NOESY' . . . 17301 1 4 '2D 1H-15N HSQC' . . . 17301 1 5 '3D 1H-15N NOESY' . . . 17301 1 6 '3D 1H-15N TOCSY' . . . 17301 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL H H 1 8.665 0.02 . 1 . . . . 3 VAL H . 17301 1 2 . 1 1 2 2 VAL HA H 1 4.207 0.02 . 1 . . . . 3 VAL HA . 17301 1 3 . 1 1 2 2 VAL HB H 1 2.163 0.02 . 1 . . . . 3 VAL HB . 17301 1 4 . 1 1 2 2 VAL HG11 H 1 1.039 0.02 . 1 . . . . 3 VAL MG1 . 17301 1 5 . 1 1 2 2 VAL HG12 H 1 1.039 0.02 . 1 . . . . 3 VAL MG1 . 17301 1 6 . 1 1 2 2 VAL HG13 H 1 1.039 0.02 . 1 . . . . 3 VAL MG1 . 17301 1 7 . 1 1 2 2 VAL HG21 H 1 0.918 0.02 . 1 . . . . 3 VAL MG2 . 17301 1 8 . 1 1 2 2 VAL HG22 H 1 0.918 0.02 . 1 . . . . 3 VAL MG2 . 17301 1 9 . 1 1 2 2 VAL HG23 H 1 0.918 0.02 . 1 . . . . 3 VAL MG2 . 17301 1 10 . 1 1 2 2 VAL N N 15 120.951 0.2 . 1 . . . . 3 VAL N . 17301 1 11 . 1 1 3 3 GLU H H 1 8.246 0.02 . 1 . . . . 4 GLU H . 17301 1 12 . 1 1 3 3 GLU HA H 1 5.317 0.02 . 1 . . . . 4 GLU HA . 17301 1 13 . 1 1 3 3 GLU HB2 H 1 1.937 0.02 . 1 . . . . 4 GLU HB2 . 17301 1 14 . 1 1 3 3 GLU HB3 H 1 1.811 0.02 . 1 . . . . 4 GLU HB3 . 17301 1 15 . 1 1 3 3 GLU HG2 H 1 2.075 0.02 . 1 . . . . 4 GLU HG2 . 17301 1 16 . 1 1 3 3 GLU HG3 H 1 2.075 0.02 . 1 . . . . 4 GLU HG3 . 17301 1 17 . 1 1 3 3 GLU N N 15 124.001 0.02 . 1 . . . . 4 GLU N . 17301 1 18 . 1 1 4 4 GLU H H 1 8.717 0.02 . 1 . . . . 5 GLU H . 17301 1 19 . 1 1 4 4 GLU HA H 1 4.603 0.02 . 1 . . . . 5 GLU HA . 17301 1 20 . 1 1 4 4 GLU HB2 H 1 1.904 0.02 . 1 . . . . 5 GLU HB2 . 17301 1 21 . 1 1 4 4 GLU HB3 H 1 1.904 0.02 . 1 . . . . 5 GLU HB3 . 17301 1 22 . 1 1 4 4 GLU HG2 H 1 2.216 0.02 . 1 . . . . 5 GLU HG2 . 17301 1 23 . 1 1 4 4 GLU HG3 H 1 2.216 0.02 . 1 . . . . 5 GLU HG3 . 17301 1 24 . 1 1 4 4 GLU N N 15 121.111 0.2 . 1 . . . . 5 GLU N . 17301 1 25 . 1 1 5 5 ILE H H 1 8.479 0.02 . 1 . . . . 6 ILE H . 17301 1 26 . 1 1 5 5 ILE HA H 1 4.957 0.02 . 1 . . . . 6 ILE HA . 17301 1 27 . 1 1 5 5 ILE HB H 1 1.750 0.02 . 1 . . . . 6 ILE HB . 17301 1 28 . 1 1 5 5 ILE HG12 H 1 1.019 0.02 . 1 . . . . 6 ILE HG12 . 17301 1 29 . 1 1 5 5 ILE HG13 H 1 1.515 0.02 . 1 . . . . 6 ILE HG13 . 17301 1 30 . 1 1 5 5 ILE HG21 H 1 0.876 0.02 . 1 . . . . 6 ILE MG . 17301 1 31 . 1 1 5 5 ILE HG22 H 1 0.876 0.02 . 1 . . . . 6 ILE MG . 17301 1 32 . 1 1 5 5 ILE HG23 H 1 0.876 0.02 . 1 . . . . 6 ILE MG . 17301 1 33 . 1 1 5 5 ILE HD11 H 1 0.807 0.02 . 1 . . . . 6 ILE MD . 17301 1 34 . 1 1 5 5 ILE HD12 H 1 0.807 0.02 . 1 . . . . 6 ILE MD . 17301 1 35 . 1 1 5 5 ILE HD13 H 1 0.807 0.02 . 1 . . . . 6 ILE MD . 17301 1 36 . 1 1 5 5 ILE N N 15 124.243 0.2 . 1 . . . . 6 ILE N . 17301 1 37 . 1 1 6 6 VAL H H 1 9.112 0.02 . 1 . . . . 7 VAL H . 17301 1 38 . 1 1 6 6 VAL HA H 1 4.558 0.02 . 1 . . . . 7 VAL HA . 17301 1 39 . 1 1 6 6 VAL HB H 1 2.073 0.02 . 1 . . . . 7 VAL HB . 17301 1 40 . 1 1 6 6 VAL HG11 H 1 1.006 0.02 . 1 . . . . 7 VAL MG1 . 17301 1 41 . 1 1 6 6 VAL HG12 H 1 1.006 0.02 . 1 . . . . 7 VAL MG1 . 17301 1 42 . 1 1 6 6 VAL HG13 H 1 1.006 0.02 . 1 . . . . 7 VAL MG1 . 17301 1 43 . 1 1 6 6 VAL HG21 H 1 0.876 0.02 . 1 . . . . 7 VAL MG2 . 17301 1 44 . 1 1 6 6 VAL HG22 H 1 0.876 0.02 . 1 . . . . 7 VAL MG2 . 17301 1 45 . 1 1 6 6 VAL HG23 H 1 0.876 0.02 . 1 . . . . 7 VAL MG2 . 17301 1 46 . 1 1 6 6 VAL N N 15 125.037 0.2 . 1 . . . . 7 VAL N . 17301 1 47 . 1 1 7 7 LYS H H 1 8.203 0.02 . 1 . . . . 8 LYS H . 17301 1 48 . 1 1 7 7 LYS HA H 1 5.086 0.02 . 1 . . . . 8 LYS HA . 17301 1 49 . 1 1 7 7 LYS HB2 H 1 2.116 0.02 . 1 . . . . 8 LYS HB2 . 17301 1 50 . 1 1 7 7 LYS HB3 H 1 2.116 0.02 . 1 . . . . 8 LYS HB3 . 17301 1 51 . 1 1 7 7 LYS HG2 H 1 1.292 0.02 . 1 . . . . 8 LYS HG2 . 17301 1 52 . 1 1 7 7 LYS HG3 H 1 1.292 0.02 . 1 . . . . 8 LYS HG3 . 17301 1 53 . 1 1 7 7 LYS HD2 H 1 1.589 0.02 . 1 . . . . 8 LYS HD2 . 17301 1 54 . 1 1 7 7 LYS HD3 H 1 1.589 0.02 . 1 . . . . 8 LYS HD3 . 17301 1 55 . 1 1 7 7 LYS HE2 H 1 2.659 0.02 . 1 . . . . 8 LYS HE2 . 17301 1 56 . 1 1 7 7 LYS HE3 H 1 2.659 0.02 . 1 . . . . 8 LYS HE3 . 17301 1 57 . 1 1 7 7 LYS N N 15 122.105 0.2 . 1 . . . . 8 LYS N . 17301 1 58 . 1 1 8 8 VAL H H 1 9.201 0.02 . 1 . . . . 9 VAL H . 17301 1 59 . 1 1 8 8 VAL HA H 1 3.790 0.02 . 1 . . . . 9 VAL HA . 17301 1 60 . 1 1 8 8 VAL HB H 1 2.201 0.02 . 1 . . . . 9 VAL HB . 17301 1 61 . 1 1 8 8 VAL HG11 H 1 0.911 0.02 . 1 . . . . 9 VAL MG1 . 17301 1 62 . 1 1 8 8 VAL HG12 H 1 0.911 0.02 . 1 . . . . 9 VAL MG1 . 17301 1 63 . 1 1 8 8 VAL HG13 H 1 0.911 0.02 . 1 . . . . 9 VAL MG1 . 17301 1 64 . 1 1 8 8 VAL HG21 H 1 0.911 0.02 . 1 . . . . 9 VAL MG2 . 17301 1 65 . 1 1 8 8 VAL HG22 H 1 0.911 0.02 . 1 . . . . 9 VAL MG2 . 17301 1 66 . 1 1 8 8 VAL HG23 H 1 0.911 0.02 . 1 . . . . 9 VAL MG2 . 17301 1 67 . 1 1 8 8 VAL N N 15 127.509 0.2 . 1 . . . . 9 VAL N . 17301 1 68 . 1 1 9 9 SER H H 1 8.906 0.02 . 1 . . . . 10 SER H . 17301 1 69 . 1 1 9 9 SER HA H 1 4.660 0.02 . 1 . . . . 10 SER HA . 17301 1 70 . 1 1 9 9 SER HB2 H 1 4.052 0.02 . 1 . . . . 10 SER HB2 . 17301 1 71 . 1 1 9 9 SER HB3 H 1 4.052 0.02 . 1 . . . . 10 SER HB3 . 17301 1 72 . 1 1 9 9 SER N N 15 126.405 0.2 . 1 . . . . 10 SER N . 17301 1 73 . 1 1 10 10 ARG H H 1 8.169 0.02 . 1 . . . . 11 ARG H . 17301 1 74 . 1 1 10 10 ARG HA H 1 3.762 0.02 . 1 . . . . 11 ARG HA . 17301 1 75 . 1 1 10 10 ARG HB2 H 1 1.745 0.02 . 1 . . . . 11 ARG HB2 . 17301 1 76 . 1 1 10 10 ARG HB3 H 1 1.632 0.02 . 1 . . . . 11 ARG HB3 . 17301 1 77 . 1 1 10 10 ARG HG2 H 1 1.544 0.02 . 1 . . . . 11 ARG HG2 . 17301 1 78 . 1 1 10 10 ARG HG3 H 1 1.523 0.02 . 1 . . . . 11 ARG HG3 . 17301 1 79 . 1 1 10 10 ARG HD2 H 1 3.135 0.02 . 1 . . . . 11 ARG HD2 . 17301 1 80 . 1 1 10 10 ARG HD3 H 1 3.135 0.02 . 1 . . . . 11 ARG HD3 . 17301 1 81 . 1 1 10 10 ARG N N 15 119.047 0.2 . 1 . . . . 11 ARG N . 17301 1 82 . 1 1 11 11 ASN H H 1 8.656 0.02 . 1 . . . . 12 ASN H . 17301 1 83 . 1 1 11 11 ASN HA H 1 4.222 0.02 . 1 . . . . 12 ASN HA . 17301 1 84 . 1 1 11 11 ASN HB2 H 1 2.934 0.02 . 1 . . . . 12 ASN HB2 . 17301 1 85 . 1 1 11 11 ASN HB3 H 1 2.747 0.02 . 1 . . . . 12 ASN HB3 . 17301 1 86 . 1 1 11 11 ASN HD21 H 1 7.448 0.02 . 1 . . . . 12 ASN HD21 . 17301 1 87 . 1 1 11 11 ASN HD22 H 1 6.780 0.02 . 1 . . . . 12 ASN HD22 . 17301 1 88 . 1 1 11 11 ASN ND2 N 15 112.791 0.2 . 1 . . . . 12 ASN ND2 . 17301 1 89 . 1 1 12 12 TYR H H 1 7.678 0.02 . 1 . . . . 13 TYR H . 17301 1 90 . 1 1 12 12 TYR HA H 1 3.466 0.02 . 1 . . . . 13 TYR HA . 17301 1 91 . 1 1 12 12 TYR HB2 H 1 3.315 0.02 . 1 . . . . 13 TYR HB2 . 17301 1 92 . 1 1 12 12 TYR HB3 H 1 2.917 0.02 . 1 . . . . 13 TYR HB3 . 17301 1 93 . 1 1 12 12 TYR HD1 H 1 6.708 0.02 . 1 . . . . 13 TYR HD1 . 17301 1 94 . 1 1 12 12 TYR HD2 H 1 6.708 0.02 . 1 . . . . 13 TYR HD2 . 17301 1 95 . 1 1 12 12 TYR HE1 H 1 6.910 0.02 . 1 . . . . 13 TYR HE1 . 17301 1 96 . 1 1 12 12 TYR HE2 H 1 6.327 0.02 . 1 . . . . 13 TYR HE2 . 17301 1 97 . 1 1 12 12 TYR N N 15 111.197 0.2 . 1 . . . . 13 TYR N . 17301 1 98 . 1 1 13 13 GLN H H 1 6.856 0.02 . 1 . . . . 14 GLN H . 17301 1 99 . 1 1 13 13 GLN HA H 1 5.081 0.02 . 1 . . . . 14 GLN HA . 17301 1 100 . 1 1 13 13 GLN HB2 H 1 1.814 0.02 . 1 . . . . 14 GLN HB2 . 17301 1 101 . 1 1 13 13 GLN HB3 H 1 1.542 0.02 . 1 . . . . 14 GLN HB3 . 17301 1 102 . 1 1 13 13 GLN HG2 H 1 2.247 0.02 . 1 . . . . 14 GLN HG2 . 17301 1 103 . 1 1 13 13 GLN HG3 H 1 2.053 0.02 . 1 . . . . 14 GLN HG3 . 17301 1 104 . 1 1 13 13 GLN HE21 H 1 7.130 0.02 . 1 . . . . 14 GLN HE21 . 17301 1 105 . 1 1 13 13 GLN HE22 H 1 6.606 0.02 . 1 . . . . 14 GLN HE22 . 17301 1 106 . 1 1 13 13 GLN N N 15 113.607 0.2 . 1 . . . . 14 GLN N . 17301 1 107 . 1 1 13 13 GLN NE2 N 15 110.694 0.2 . 1 . . . . 14 GLN NE2 . 17301 1 108 . 1 1 14 14 VAL H H 1 8.621 0.02 . 1 . . . . 15 VAL H . 17301 1 109 . 1 1 14 14 VAL HA H 1 4.440 0.02 . 1 . . . . 15 VAL HA . 17301 1 110 . 1 1 14 14 VAL HB H 1 1.850 0.02 . 1 . . . . 15 VAL HB . 17301 1 111 . 1 1 14 14 VAL HG11 H 1 0.822 0.02 . 1 . . . . 15 VAL MG1 . 17301 1 112 . 1 1 14 14 VAL HG12 H 1 0.822 0.02 . 1 . . . . 15 VAL MG1 . 17301 1 113 . 1 1 14 14 VAL HG13 H 1 0.822 0.02 . 1 . . . . 15 VAL MG1 . 17301 1 114 . 1 1 14 14 VAL HG21 H 1 0.784 0.02 . 1 . . . . 15 VAL MG2 . 17301 1 115 . 1 1 14 14 VAL HG22 H 1 0.784 0.02 . 1 . . . . 15 VAL MG2 . 17301 1 116 . 1 1 14 14 VAL HG23 H 1 0.784 0.02 . 1 . . . . 15 VAL MG2 . 17301 1 117 . 1 1 14 14 VAL N N 15 119.437 0.2 . 1 . . . . 15 VAL N . 17301 1 118 . 1 1 15 15 THR H H 1 8.190 0.02 . 1 . . . . 16 THR H . 17301 1 119 . 1 1 15 15 THR HA H 1 5.302 0.02 . 1 . . . . 16 THR HA . 17301 1 120 . 1 1 15 15 THR HB H 1 3.936 0.02 . 1 . . . . 16 THR HB . 17301 1 121 . 1 1 15 15 THR HG21 H 1 1.114 0.02 . 1 . . . . 16 THR MG . 17301 1 122 . 1 1 15 15 THR HG22 H 1 1.114 0.02 . 1 . . . . 16 THR MG . 17301 1 123 . 1 1 15 15 THR HG23 H 1 1.114 0.02 . 1 . . . . 16 THR MG . 17301 1 124 . 1 1 15 15 THR N N 15 124.322 0.2 . 1 . . . . 16 THR N . 17301 1 125 . 1 1 16 16 ILE H H 1 8.350 0.02 . 1 . . . . 17 ILE H . 17301 1 126 . 1 1 16 16 ILE HA H 1 4.450 0.02 . 1 . . . . 17 ILE HA . 17301 1 127 . 1 1 16 16 ILE HB H 1 2.189 0.02 . 1 . . . . 17 ILE HB . 17301 1 128 . 1 1 16 16 ILE HG12 H 1 0.880 0.02 . 1 . . . . 17 ILE HG12 . 17301 1 129 . 1 1 16 16 ILE HG13 H 1 0.859 0.02 . 1 . . . . 17 ILE HG13 . 17301 1 130 . 1 1 16 16 ILE HG21 H 1 0.855 0.02 . 1 . . . . 17 ILE MG . 17301 1 131 . 1 1 16 16 ILE HG22 H 1 0.855 0.02 . 1 . . . . 17 ILE MG . 17301 1 132 . 1 1 16 16 ILE HG23 H 1 0.855 0.02 . 1 . . . . 17 ILE MG . 17301 1 133 . 1 1 16 16 ILE HD11 H 1 0.660 0.02 . 1 . . . . 17 ILE MD . 17301 1 134 . 1 1 16 16 ILE HD12 H 1 0.660 0.02 . 1 . . . . 17 ILE MD . 17301 1 135 . 1 1 16 16 ILE HD13 H 1 0.660 0.02 . 1 . . . . 17 ILE MD . 17301 1 136 . 1 1 16 16 ILE N N 15 125.335 0.2 . 1 . . . . 17 ILE N . 17301 1 137 . 1 1 17 17 PRO HA H 1 4.407 0.02 . 1 . . . . 18 PRO HA . 17301 1 138 . 1 1 17 17 PRO HB2 H 1 2.369 0.02 . 1 . . . . 18 PRO HB2 . 17301 1 139 . 1 1 17 17 PRO HB3 H 1 2.014 0.02 . 1 . . . . 18 PRO HB3 . 17301 1 140 . 1 1 17 17 PRO HG2 H 1 1.806 0.02 . 1 . . . . 18 PRO HG2 . 17301 1 141 . 1 1 17 17 PRO HG3 H 1 1.727 0.02 . 1 . . . . 18 PRO HG3 . 17301 1 142 . 1 1 17 17 PRO HD2 H 1 4.509 0.02 . 1 . . . . 18 PRO HD2 . 17301 1 143 . 1 1 17 17 PRO HD3 H 1 4.206 0.02 . 1 . . . . 18 PRO HD3 . 17301 1 144 . 1 1 18 18 ALA H H 1 6.793 0.02 . 1 . . . . 19 ALA H . 17301 1 145 . 1 1 18 18 ALA HA H 1 3.608 0.02 . 1 . . . . 19 ALA HA . 17301 1 146 . 1 1 18 18 ALA HB1 H 1 1.378 0.02 . 1 . . . . 19 ALA MB . 17301 1 147 . 1 1 18 18 ALA HB2 H 1 1.378 0.02 . 1 . . . . 19 ALA MB . 17301 1 148 . 1 1 18 18 ALA HB3 H 1 1.378 0.02 . 1 . . . . 19 ALA MB . 17301 1 149 . 1 1 18 18 ALA N N 15 125.454 0.2 . 1 . . . . 19 ALA N . 17301 1 150 . 1 1 19 19 LYS H H 1 9.178 0.02 . 1 . . . . 20 LYS H . 17301 1 151 . 1 1 19 19 LYS HA H 1 3.974 0.02 . 1 . . . . 20 LYS HA . 17301 1 152 . 1 1 19 19 LYS HB2 H 1 1.799 0.02 . 1 . . . . 20 LYS HB2 . 17301 1 153 . 1 1 19 19 LYS HB3 H 1 1.654 0.02 . 1 . . . . 20 LYS HB3 . 17301 1 154 . 1 1 19 19 LYS HG2 H 1 1.386 0.02 . 1 . . . . 20 LYS HG2 . 17301 1 155 . 1 1 19 19 LYS HG3 H 1 1.386 0.02 . 1 . . . . 20 LYS HG3 . 17301 1 156 . 1 1 19 19 LYS HD2 H 1 1.486 0.02 . 1 . . . . 20 LYS HD2 . 17301 1 157 . 1 1 19 19 LYS HD3 H 1 1.486 0.02 . 1 . . . . 20 LYS HD3 . 17301 1 158 . 1 1 19 19 LYS HE2 H 1 3.014 0.02 . 1 . . . . 20 LYS HE2 . 17301 1 159 . 1 1 19 19 LYS HE3 H 1 3.014 0.02 . 1 . . . . 20 LYS HE3 . 17301 1 160 . 1 1 19 19 LYS N N 15 116.398 0.2 . 1 . . . . 20 LYS N . 17301 1 161 . 1 1 20 20 VAL H H 1 6.952 0.02 . 1 . . . . 21 VAL H . 17301 1 162 . 1 1 20 20 VAL HA H 1 3.497 0.02 . 1 . . . . 21 VAL HA . 17301 1 163 . 1 1 20 20 VAL HB H 1 1.983 0.02 . 1 . . . . 21 VAL HB . 17301 1 164 . 1 1 20 20 VAL HG11 H 1 0.822 0.02 . 1 . . . . 21 VAL MG1 . 17301 1 165 . 1 1 20 20 VAL HG12 H 1 0.822 0.02 . 1 . . . . 21 VAL MG1 . 17301 1 166 . 1 1 20 20 VAL HG13 H 1 0.822 0.02 . 1 . . . . 21 VAL MG1 . 17301 1 167 . 1 1 20 20 VAL HG21 H 1 0.710 0.02 . 1 . . . . 21 VAL MG2 . 17301 1 168 . 1 1 20 20 VAL HG22 H 1 0.710 0.02 . 1 . . . . 21 VAL MG2 . 17301 1 169 . 1 1 20 20 VAL HG23 H 1 0.710 0.02 . 1 . . . . 21 VAL MG2 . 17301 1 170 . 1 1 20 20 VAL N N 15 117.177 0.2 . 1 . . . . 21 VAL N . 17301 1 171 . 1 1 21 21 ARG H H 1 7.961 0.02 . 1 . . . . 22 ARG H . 17301 1 172 . 1 1 21 21 ARG HA H 1 4.368 0.02 . 1 . . . . 22 ARG HA . 17301 1 173 . 1 1 21 21 ARG HB2 H 1 1.819 0.02 . 1 . . . . 22 ARG HB2 . 17301 1 174 . 1 1 21 21 ARG HB3 H 1 1.729 0.02 . 1 . . . . 22 ARG HB3 . 17301 1 175 . 1 1 21 21 ARG HG2 H 1 1.356 0.02 . 1 . . . . 22 ARG HG2 . 17301 1 176 . 1 1 21 21 ARG HG3 H 1 1.356 0.02 . 1 . . . . 22 ARG HG3 . 17301 1 177 . 1 1 21 21 ARG HD2 H 1 2.659 0.02 . 1 . . . . 22 ARG HD2 . 17301 1 178 . 1 1 21 21 ARG HD3 H 1 2.564 0.02 . 1 . . . . 22 ARG HD3 . 17301 1 179 . 1 1 21 21 ARG HE H 1 6.523 0.02 . 1 . . . . 22 ARG HE . 17301 1 180 . 1 1 21 21 ARG N N 15 119.066 0.2 . 1 . . . . 22 ARG N . 17301 1 181 . 1 1 22 22 GLN H H 1 7.090 0.02 . 1 . . . . 23 GLN H . 17301 1 182 . 1 1 22 22 GLN HA H 1 3.907 0.02 . 1 . . . . 23 GLN HA . 17301 1 183 . 1 1 22 22 GLN HB2 H 1 1.965 0.02 . 1 . . . . 23 GLN HB2 . 17301 1 184 . 1 1 22 22 GLN HB3 H 1 1.965 0.02 . 1 . . . . 23 GLN HB3 . 17301 1 185 . 1 1 22 22 GLN HG2 H 1 2.483 0.02 . 1 . . . . 23 GLN HG2 . 17301 1 186 . 1 1 22 22 GLN HG3 H 1 2.337 0.02 . 1 . . . . 23 GLN HG3 . 17301 1 187 . 1 1 22 22 GLN HE21 H 1 7.375 0.02 . 1 . . . . 23 GLN HE21 . 17301 1 188 . 1 1 22 22 GLN HE22 H 1 6.773 0.02 . 1 . . . . 23 GLN HE22 . 17301 1 189 . 1 1 22 22 GLN N N 15 116.313 0.2 . 1 . . . . 23 GLN N . 17301 1 190 . 1 1 22 22 GLN NE2 N 15 111.495 0.2 . 1 . . . . 23 GLN NE2 . 17301 1 191 . 1 1 23 23 LYS H H 1 6.992 0.02 . 1 . . . . 24 LYS H . 17301 1 192 . 1 1 23 23 LYS HA H 1 4.188 0.02 . 1 . . . . 24 LYS HA . 17301 1 193 . 1 1 23 23 LYS HB2 H 1 1.607 0.02 . 1 . . . . 24 LYS HB2 . 17301 1 194 . 1 1 23 23 LYS HB3 H 1 1.519 0.02 . 1 . . . . 24 LYS HB3 . 17301 1 195 . 1 1 23 23 LYS HG2 H 1 1.068 0.02 . 1 . . . . 24 LYS HG2 . 17301 1 196 . 1 1 23 23 LYS HG3 H 1 1.018 0.02 . 1 . . . . 24 LYS HG3 . 17301 1 197 . 1 1 23 23 LYS HD2 H 1 1.046 0.02 . 1 . . . . 24 LYS HD2 . 17301 1 198 . 1 1 23 23 LYS HD3 H 1 1.046 0.02 . 1 . . . . 24 LYS HD3 . 17301 1 199 . 1 1 23 23 LYS HE2 H 1 2.959 0.02 . 1 . . . . 24 LYS HE2 . 17301 1 200 . 1 1 23 23 LYS HE3 H 1 2.959 0.02 . 1 . . . . 24 LYS HE3 . 17301 1 201 . 1 1 23 23 LYS N N 15 114.168 0.2 . 1 . . . . 24 LYS N . 17301 1 202 . 1 1 24 24 PHE H H 1 7.674 0.02 . 1 . . . . 25 PHE H . 17301 1 203 . 1 1 24 24 PHE HA H 1 4.436 0.02 . 1 . . . . 25 PHE HA . 17301 1 204 . 1 1 24 24 PHE HB2 H 1 2.711 0.02 . 1 . . . . 25 PHE HB2 . 17301 1 205 . 1 1 24 24 PHE HB3 H 1 2.087 0.02 . 1 . . . . 25 PHE HB3 . 17301 1 206 . 1 1 24 24 PHE HD1 H 1 7.082 0.02 . 1 . . . . 25 PHE HD1 . 17301 1 207 . 1 1 24 24 PHE HD2 H 1 7.082 0.02 . 1 . . . . 25 PHE HD2 . 17301 1 208 . 1 1 24 24 PHE HE1 H 1 7.216 0.02 . 1 . . . . 25 PHE HE1 . 17301 1 209 . 1 1 24 24 PHE HE2 H 1 7.216 0.02 . 1 . . . . 25 PHE HE2 . 17301 1 210 . 1 1 24 24 PHE HZ H 1 6.898 0.02 . 1 . . . . 25 PHE HZ . 17301 1 211 . 1 1 24 24 PHE N N 15 123.476 0.2 . 1 . . . . 25 PHE N . 17301 1 212 . 1 1 25 25 GLN H H 1 7.709 0.02 . 1 . . . . 26 GLN H . 17301 1 213 . 1 1 25 25 GLN HA H 1 4.166 0.02 . 1 . . . . 26 GLN HA . 17301 1 214 . 1 1 25 25 GLN HB2 H 1 1.813 0.02 . 1 . . . . 26 GLN HB2 . 17301 1 215 . 1 1 25 25 GLN HB3 H 1 1.813 0.02 . 1 . . . . 26 GLN HB3 . 17301 1 216 . 1 1 25 25 GLN HG2 H 1 2.164 0.02 . 1 . . . . 26 GLN HG2 . 17301 1 217 . 1 1 25 25 GLN HG3 H 1 2.164 0.02 . 1 . . . . 26 GLN HG3 . 17301 1 218 . 1 1 25 25 GLN HE21 H 1 7.224 0.02 . 1 . . . . 26 GLN HE21 . 17301 1 219 . 1 1 25 25 GLN HE22 H 1 6.656 0.02 . 1 . . . . 26 GLN HE22 . 17301 1 220 . 1 1 25 25 GLN N N 15 121.953 0.2 . 1 . . . . 26 GLN N . 17301 1 221 . 1 1 25 25 GLN NE2 N 15 111.287 0.2 . 1 . . . . 26 GLN NE2 . 17301 1 222 . 1 1 26 26 ILE H H 1 7.470 0.02 . 1 . . . . 27 ILE H . 17301 1 223 . 1 1 26 26 ILE HA H 1 4.485 0.02 . 1 . . . . 27 ILE HA . 17301 1 224 . 1 1 26 26 ILE HB H 1 2.897 0.02 . 1 . . . . 27 ILE HB . 17301 1 225 . 1 1 26 26 ILE HG12 H 1 1.686 0.02 . 1 . . . . 27 ILE HG12 . 17301 1 226 . 1 1 26 26 ILE HG13 H 1 1.582 0.02 . 1 . . . . 27 ILE HG13 . 17301 1 227 . 1 1 26 26 ILE HG21 H 1 1.164 0.02 . 1 . . . . 27 ILE MG . 17301 1 228 . 1 1 26 26 ILE HG22 H 1 1.164 0.02 . 1 . . . . 27 ILE MG . 17301 1 229 . 1 1 26 26 ILE HG23 H 1 1.164 0.02 . 1 . . . . 27 ILE MG . 17301 1 230 . 1 1 26 26 ILE HD11 H 1 0.538 0.02 . 1 . . . . 27 ILE MD . 17301 1 231 . 1 1 26 26 ILE HD12 H 1 0.538 0.02 . 1 . . . . 27 ILE MD . 17301 1 232 . 1 1 26 26 ILE HD13 H 1 0.538 0.02 . 1 . . . . 27 ILE MD . 17301 1 233 . 1 1 26 26 ILE N N 15 118.035 0.2 . 1 . . . . 27 ILE N . 17301 1 234 . 1 1 27 27 LYS H H 1 8.724 0.02 . 1 . . . . 28 LYS H . 17301 1 235 . 1 1 27 27 LYS HA H 1 4.717 0.02 . 1 . . . . 28 LYS HA . 17301 1 236 . 1 1 27 27 LYS HB2 H 1 2.227 0.02 . 1 . . . . 28 LYS HB2 . 17301 1 237 . 1 1 27 27 LYS HB3 H 1 2.227 0.02 . 1 . . . . 28 LYS HB3 . 17301 1 238 . 1 1 27 27 LYS HG2 H 1 1.903 0.02 . 1 . . . . 28 LYS HG2 . 17301 1 239 . 1 1 27 27 LYS HG3 H 1 1.842 0.02 . 1 . . . . 28 LYS HG3 . 17301 1 240 . 1 1 27 27 LYS HD2 H 1 1.760 0.02 . 1 . . . . 28 LYS HD2 . 17301 1 241 . 1 1 27 27 LYS HD3 H 1 1.760 0.02 . 1 . . . . 28 LYS HD3 . 17301 1 242 . 1 1 27 27 LYS HE2 H 1 2.995 0.02 . 1 . . . . 28 LYS HE2 . 17301 1 243 . 1 1 27 27 LYS HE3 H 1 2.995 0.02 . 1 . . . . 28 LYS HE3 . 17301 1 244 . 1 1 27 27 LYS N N 15 121.505 0.2 . 1 . . . . 28 LYS N . 17301 1 245 . 1 1 28 28 GLU H H 1 8.295 0.02 . 1 . . . . 29 GLU H . 17301 1 246 . 1 1 28 28 GLU HA H 1 3.390 0.02 . 1 . . . . 29 GLU HA . 17301 1 247 . 1 1 28 28 GLU HB2 H 1 1.578 0.02 . 1 . . . . 29 GLU HB2 . 17301 1 248 . 1 1 28 28 GLU HB3 H 1 1.435 0.02 . 1 . . . . 29 GLU HB3 . 17301 1 249 . 1 1 28 28 GLU HG2 H 1 1.772 0.02 . 1 . . . . 29 GLU HG2 . 17301 1 250 . 1 1 28 28 GLU HG3 H 1 1.772 0.02 . 1 . . . . 29 GLU HG3 . 17301 1 251 . 1 1 28 28 GLU N N 15 120.400 0.2 . 1 . . . . 29 GLU N . 17301 1 252 . 1 1 29 29 GLY H H 1 8.647 0.02 . 1 . . . . 30 GLY H . 17301 1 253 . 1 1 29 29 GLY HA2 H 1 4.404 0.02 . 1 . . . . 30 GLY HA2 . 17301 1 254 . 1 1 29 29 GLY HA3 H 1 3.438 0.02 . 1 . . . . 30 GLY HA3 . 17301 1 255 . 1 1 29 29 GLY N N 15 114.389 0.2 . 1 . . . . 30 GLY N . 17301 1 256 . 1 1 30 30 ASP H H 1 7.852 0.02 . 1 . . . . 31 ASP H . 17301 1 257 . 1 1 30 30 ASP HA H 1 4.563 0.02 . 1 . . . . 31 ASP HA . 17301 1 258 . 1 1 30 30 ASP HB2 H 1 2.724 0.02 . 1 . . . . 31 ASP HB2 . 17301 1 259 . 1 1 30 30 ASP HB3 H 1 2.455 0.02 . 1 . . . . 31 ASP HB3 . 17301 1 260 . 1 1 30 30 ASP N N 15 120.946 0.2 . 1 . . . . 31 ASP N . 17301 1 261 . 1 1 31 31 LEU H H 1 8.291 0.02 . 1 . . . . 32 LEU H . 17301 1 262 . 1 1 31 31 LEU HA H 1 5.053 0.02 . 1 . . . . 32 LEU HA . 17301 1 263 . 1 1 31 31 LEU HB2 H 1 1.765 0.02 . 1 . . . . 32 LEU HB2 . 17301 1 264 . 1 1 31 31 LEU HB3 H 1 1.765 0.02 . 1 . . . . 32 LEU HB3 . 17301 1 265 . 1 1 31 31 LEU HG H 1 1.178 0.02 . 1 . . . . 32 LEU HG . 17301 1 266 . 1 1 31 31 LEU HD11 H 1 0.739 0.02 . 1 . . . . 32 LEU MD1 . 17301 1 267 . 1 1 31 31 LEU HD12 H 1 0.739 0.02 . 1 . . . . 32 LEU MD1 . 17301 1 268 . 1 1 31 31 LEU HD13 H 1 0.739 0.02 . 1 . . . . 32 LEU MD1 . 17301 1 269 . 1 1 31 31 LEU N N 15 119.508 0.2 . 1 . . . . 32 LEU N . 17301 1 270 . 1 1 32 32 VAL H H 1 9.071 0.02 . 1 . . . . 33 VAL H . 17301 1 271 . 1 1 32 32 VAL HA H 1 4.850 0.02 . 1 . . . . 33 VAL HA . 17301 1 272 . 1 1 32 32 VAL HB H 1 1.786 0.02 . 1 . . . . 33 VAL HB . 17301 1 273 . 1 1 32 32 VAL HG11 H 1 0.864 0.02 . 1 . . . . 33 VAL MG1 . 17301 1 274 . 1 1 32 32 VAL HG12 H 1 0.864 0.02 . 1 . . . . 33 VAL MG1 . 17301 1 275 . 1 1 32 32 VAL HG13 H 1 0.864 0.02 . 1 . . . . 33 VAL MG1 . 17301 1 276 . 1 1 32 32 VAL HG21 H 1 0.726 0.02 . 1 . . . . 33 VAL MG2 . 17301 1 277 . 1 1 32 32 VAL HG22 H 1 0.726 0.02 . 1 . . . . 33 VAL MG2 . 17301 1 278 . 1 1 32 32 VAL HG23 H 1 0.726 0.02 . 1 . . . . 33 VAL MG2 . 17301 1 279 . 1 1 32 32 VAL N N 15 121.727 0.2 . 1 . . . . 33 VAL N . 17301 1 280 . 1 1 33 33 LYS H H 1 9.028 0.02 . 1 . . . . 34 LYS H . 17301 1 281 . 1 1 33 33 LYS HA H 1 4.823 0.02 . 1 . . . . 34 LYS HA . 17301 1 282 . 1 1 33 33 LYS HB2 H 1 1.678 0.02 . 1 . . . . 34 LYS HB2 . 17301 1 283 . 1 1 33 33 LYS HB3 H 1 1.573 0.02 . 1 . . . . 34 LYS HB3 . 17301 1 284 . 1 1 33 33 LYS HG2 H 1 1.248 0.02 . 1 . . . . 34 LYS HG2 . 17301 1 285 . 1 1 33 33 LYS HG3 H 1 1.014 0.02 . 1 . . . . 34 LYS HG3 . 17301 1 286 . 1 1 33 33 LYS HD2 H 1 1.448 0.02 . 1 . . . . 34 LYS HD2 . 17301 1 287 . 1 1 33 33 LYS HD3 H 1 1.448 0.02 . 1 . . . . 34 LYS HD3 . 17301 1 288 . 1 1 33 33 LYS HE2 H 1 2.794 0.02 . 1 . . . . 34 LYS HE2 . 17301 1 289 . 1 1 33 33 LYS HE3 H 1 2.794 0.02 . 1 . . . . 34 LYS HE3 . 17301 1 290 . 1 1 33 33 LYS N N 15 121.797 0.2 . 1 . . . . 34 LYS N . 17301 1 291 . 1 1 34 34 VAL H H 1 9.104 0.02 . 1 . . . . 35 VAL H . 17301 1 292 . 1 1 34 34 VAL HA H 1 4.838 0.02 . 1 . . . . 35 VAL HA . 17301 1 293 . 1 1 34 34 VAL HB H 1 1.988 0.02 . 1 . . . . 35 VAL HB . 17301 1 294 . 1 1 34 34 VAL HG11 H 1 1.005 0.02 . 1 . . . . 35 VAL MG1 . 17301 1 295 . 1 1 34 34 VAL HG12 H 1 1.005 0.02 . 1 . . . . 35 VAL MG1 . 17301 1 296 . 1 1 34 34 VAL HG13 H 1 1.005 0.02 . 1 . . . . 35 VAL MG1 . 17301 1 297 . 1 1 34 34 VAL HG21 H 1 0.885 0.02 . 1 . . . . 35 VAL MG2 . 17301 1 298 . 1 1 34 34 VAL HG22 H 1 0.885 0.02 . 1 . . . . 35 VAL MG2 . 17301 1 299 . 1 1 34 34 VAL HG23 H 1 0.885 0.02 . 1 . . . . 35 VAL MG2 . 17301 1 300 . 1 1 34 34 VAL N N 15 128.433 0.2 . 1 . . . . 35 VAL N . 17301 1 301 . 1 1 35 35 THR H H 1 8.997 0.02 . 1 . . . . 36 THR H . 17301 1 302 . 1 1 35 35 THR HA H 1 5.199 0.02 . 1 . . . . 36 THR HA . 17301 1 303 . 1 1 35 35 THR HB H 1 3.913 0.02 . 1 . . . . 36 THR HB . 17301 1 304 . 1 1 35 35 THR HG21 H 1 1.119 0.02 . 1 . . . . 36 THR MG . 17301 1 305 . 1 1 35 35 THR HG22 H 1 1.119 0.02 . 1 . . . . 36 THR MG . 17301 1 306 . 1 1 35 35 THR HG23 H 1 1.119 0.02 . 1 . . . . 36 THR MG . 17301 1 307 . 1 1 35 35 THR N N 15 119.705 0.2 . 1 . . . . 36 THR N . 17301 1 308 . 1 1 36 36 PHE H H 1 8.588 0.02 . 1 . . . . 37 PHE H . 17301 1 309 . 1 1 36 36 PHE HA H 1 4.891 0.02 . 1 . . . . 37 PHE HA . 17301 1 310 . 1 1 36 36 PHE HB2 H 1 2.961 0.02 . 1 . . . . 37 PHE HB2 . 17301 1 311 . 1 1 36 36 PHE HB3 H 1 2.791 0.02 . 1 . . . . 37 PHE HB3 . 17301 1 312 . 1 1 36 36 PHE HD1 H 1 6.882 0.02 . 1 . . . . 37 PHE HD1 . 17301 1 313 . 1 1 36 36 PHE HD2 H 1 6.882 0.02 . 1 . . . . 37 PHE HD2 . 17301 1 314 . 1 1 36 36 PHE HE1 H 1 7.183 0.02 . 1 . . . . 37 PHE HE1 . 17301 1 315 . 1 1 36 36 PHE HE2 H 1 7.183 0.02 . 1 . . . . 37 PHE HE2 . 17301 1 316 . 1 1 36 36 PHE HZ H 1 7.385 0.02 . 1 . . . . 37 PHE HZ . 17301 1 317 . 1 1 36 36 PHE N N 15 122.774 0.2 . 1 . . . . 37 PHE N . 17301 1 318 . 1 1 37 37 ASP H H 1 8.199 0.02 . 1 . . . . 38 ASP H . 17301 1 319 . 1 1 37 37 ASP HA H 1 4.605 0.02 . 1 . . . . 38 ASP HA . 17301 1 320 . 1 1 37 37 ASP HB2 H 1 2.647 0.02 . 1 . . . . 38 ASP HB2 . 17301 1 321 . 1 1 37 37 ASP HB3 H 1 2.111 0.02 . 1 . . . . 38 ASP HB3 . 17301 1 322 . 1 1 37 37 ASP N N 15 129.206 0.2 . 1 . . . . 38 ASP N . 17301 1 323 . 1 1 38 38 GLU H H 1 8.743 0.02 . 1 . . . . 39 GLU H . 17301 1 324 . 1 1 38 38 GLU HA H 1 3.748 0.02 . 1 . . . . 39 GLU HA . 17301 1 325 . 1 1 38 38 GLU HB2 H 1 2.104 0.02 . 1 . . . . 39 GLU HB2 . 17301 1 326 . 1 1 38 38 GLU HB3 H 1 1.987 0.02 . 1 . . . . 39 GLU HB3 . 17301 1 327 . 1 1 38 38 GLU HG2 H 1 2.408 0.02 . 1 . . . . 39 GLU HG2 . 17301 1 328 . 1 1 38 38 GLU HG3 H 1 2.362 0.02 . 1 . . . . 39 GLU HG3 . 17301 1 329 . 1 1 38 38 GLU N N 15 125.822 0.2 . 1 . . . . 39 GLU N . 17301 1 330 . 1 1 39 39 SER H H 1 8.245 0.02 . 1 . . . . 40 SER H . 17301 1 331 . 1 1 39 39 SER HA H 1 4.263 0.02 . 1 . . . . 40 SER HA . 17301 1 332 . 1 1 39 39 SER HB2 H 1 3.915 0.02 . 1 . . . . 40 SER HB2 . 17301 1 333 . 1 1 39 39 SER HB3 H 1 3.915 0.02 . 1 . . . . 40 SER HB3 . 17301 1 334 . 1 1 39 39 SER N N 15 115.522 0.2 . 1 . . . . 40 SER N . 17301 1 335 . 1 1 40 40 GLU H H 1 7.575 0.02 . 1 . . . . 41 GLU H . 17301 1 336 . 1 1 40 40 GLU HA H 1 4.268 0.02 . 1 . . . . 41 GLU HA . 17301 1 337 . 1 1 40 40 GLU HB2 H 1 1.932 0.02 . 1 . . . . 41 GLU HB2 . 17301 1 338 . 1 1 40 40 GLU HB3 H 1 1.627 0.02 . 1 . . . . 41 GLU HB3 . 17301 1 339 . 1 1 40 40 GLU HG2 H 1 2.229 0.02 . 1 . . . . 41 GLU HG2 . 17301 1 340 . 1 1 40 40 GLU HG3 H 1 2.123 0.02 . 1 . . . . 41 GLU HG3 . 17301 1 341 . 1 1 40 40 GLU N N 15 119.161 0.2 . 1 . . . . 41 GLU N . 17301 1 342 . 1 1 41 41 GLY H H 1 8.181 0.02 . 1 . . . . 42 GLY H . 17301 1 343 . 1 1 41 41 GLY HA2 H 1 4.048 0.02 . 1 . . . . 42 GLY HA2 . 17301 1 344 . 1 1 41 41 GLY HA3 H 1 3.717 0.02 . 1 . . . . 42 GLY HA3 . 17301 1 345 . 1 1 41 41 GLY N N 15 108.749 0.2 . 1 . . . . 42 GLY N . 17301 1 346 . 1 1 42 42 VAL H H 1 6.669 0.02 . 1 . . . . 43 VAL H . 17301 1 347 . 1 1 42 42 VAL HA H 1 4.855 0.02 . 1 . . . . 43 VAL HA . 17301 1 348 . 1 1 42 42 VAL HB H 1 2.064 0.02 . 1 . . . . 43 VAL HB . 17301 1 349 . 1 1 42 42 VAL HG11 H 1 0.843 0.02 . 1 . . . . 43 VAL MG1 . 17301 1 350 . 1 1 42 42 VAL HG12 H 1 0.843 0.02 . 1 . . . . 43 VAL MG1 . 17301 1 351 . 1 1 42 42 VAL HG13 H 1 0.843 0.02 . 1 . . . . 43 VAL MG1 . 17301 1 352 . 1 1 42 42 VAL HG21 H 1 0.575 0.02 . 1 . . . . 43 VAL MG2 . 17301 1 353 . 1 1 42 42 VAL HG22 H 1 0.575 0.02 . 1 . . . . 43 VAL MG2 . 17301 1 354 . 1 1 42 42 VAL HG23 H 1 0.575 0.02 . 1 . . . . 43 VAL MG2 . 17301 1 355 . 1 1 42 42 VAL N N 15 108.920 0.2 . 1 . . . . 43 VAL N . 17301 1 356 . 1 1 43 43 VAL H H 1 7.828 0.02 . 1 . . . . 44 VAL H . 17301 1 357 . 1 1 43 43 VAL HA H 1 4.637 0.02 . 1 . . . . 44 VAL HA . 17301 1 358 . 1 1 43 43 VAL HB H 1 1.366 0.02 . 1 . . . . 44 VAL HB . 17301 1 359 . 1 1 43 43 VAL HG11 H 1 0.647 0.02 . 1 . . . . 44 VAL MG1 . 17301 1 360 . 1 1 43 43 VAL HG12 H 1 0.647 0.02 . 1 . . . . 44 VAL MG1 . 17301 1 361 . 1 1 43 43 VAL HG13 H 1 0.647 0.02 . 1 . . . . 44 VAL MG1 . 17301 1 362 . 1 1 43 43 VAL HG21 H 1 0.084 0.02 . 1 . . . . 44 VAL MG2 . 17301 1 363 . 1 1 43 43 VAL HG22 H 1 0.084 0.02 . 1 . . . . 44 VAL MG2 . 17301 1 364 . 1 1 43 43 VAL HG23 H 1 0.084 0.02 . 1 . . . . 44 VAL MG2 . 17301 1 365 . 1 1 43 43 VAL N N 15 121.598 0.2 . 1 . . . . 44 VAL N . 17301 1 366 . 1 1 44 44 LYS H H 1 9.034 0.02 . 1 . . . . 45 LYS H . 17301 1 367 . 1 1 44 44 LYS HA H 1 5.328 0.02 . 1 . . . . 45 LYS HA . 17301 1 368 . 1 1 44 44 LYS HB2 H 1 1.576 0.02 . 1 . . . . 45 LYS HB2 . 17301 1 369 . 1 1 44 44 LYS HB3 H 1 1.576 0.02 . 1 . . . . 45 LYS HB3 . 17301 1 370 . 1 1 44 44 LYS HG2 H 1 1.237 0.02 . 1 . . . . 45 LYS HG2 . 17301 1 371 . 1 1 44 44 LYS HG3 H 1 1.009 0.02 . 1 . . . . 45 LYS HG3 . 17301 1 372 . 1 1 44 44 LYS HD2 H 1 1.439 0.02 . 1 . . . . 45 LYS HD2 . 17301 1 373 . 1 1 44 44 LYS HD3 H 1 1.439 0.02 . 1 . . . . 45 LYS HD3 . 17301 1 374 . 1 1 44 44 LYS HE2 H 1 2.594 0.02 . 1 . . . . 45 LYS HE2 . 17301 1 375 . 1 1 44 44 LYS HE3 H 1 2.594 0.02 . 1 . . . . 45 LYS HE3 . 17301 1 376 . 1 1 44 44 LYS N N 15 125.796 0.2 . 1 . . . . 45 LYS N . 17301 1 377 . 1 1 45 45 ILE H H 1 9.155 0.02 . 1 . . . . 46 ILE H . 17301 1 378 . 1 1 45 45 ILE HA H 1 5.066 0.02 . 1 . . . . 46 ILE HA . 17301 1 379 . 1 1 45 45 ILE HB H 1 1.569 0.02 . 1 . . . . 46 ILE HB . 17301 1 380 . 1 1 45 45 ILE HG12 H 1 0.985 0.02 . 1 . . . . 46 ILE HG12 . 17301 1 381 . 1 1 45 45 ILE HG13 H 1 0.985 0.02 . 1 . . . . 46 ILE HG13 . 17301 1 382 . 1 1 45 45 ILE HG21 H 1 0.855 0.02 . 1 . . . . 46 ILE MG . 17301 1 383 . 1 1 45 45 ILE HG22 H 1 0.855 0.02 . 1 . . . . 46 ILE MG . 17301 1 384 . 1 1 45 45 ILE HG23 H 1 0.855 0.02 . 1 . . . . 46 ILE MG . 17301 1 385 . 1 1 45 45 ILE HD11 H 1 0.638 0.02 . 1 . . . . 46 ILE MD . 17301 1 386 . 1 1 45 45 ILE HD12 H 1 0.638 0.02 . 1 . . . . 46 ILE MD . 17301 1 387 . 1 1 45 45 ILE HD13 H 1 0.638 0.02 . 1 . . . . 46 ILE MD . 17301 1 388 . 1 1 45 45 ILE N N 15 121.923 0.2 . 1 . . . . 46 ILE N . 17301 1 389 . 1 1 46 46 GLN H H 1 8.752 0.02 . 1 . . . . 47 GLN H . 17301 1 390 . 1 1 46 46 GLN HA H 1 5.153 0.02 . 1 . . . . 47 GLN HA . 17301 1 391 . 1 1 46 46 GLN HB2 H 1 2.099 0.02 . 1 . . . . 47 GLN HB2 . 17301 1 392 . 1 1 46 46 GLN HB3 H 1 1.975 0.02 . 1 . . . . 47 GLN HB3 . 17301 1 393 . 1 1 46 46 GLN HG2 H 1 2.374 0.02 . 1 . . . . 47 GLN HG2 . 17301 1 394 . 1 1 46 46 GLN HG3 H 1 2.374 0.02 . 1 . . . . 47 GLN HG3 . 17301 1 395 . 1 1 46 46 GLN HE21 H 1 7.444 0.02 . 1 . . . . 47 GLN HE21 . 17301 1 396 . 1 1 46 46 GLN HE22 H 1 6.891 0.02 . 1 . . . . 47 GLN HE22 . 17301 1 397 . 1 1 46 46 GLN N N 15 124.304 0.2 . 1 . . . . 47 GLN N . 17301 1 398 . 1 1 46 46 GLN NE2 N 15 111.574 0.2 . 1 . . . . 47 GLN NE2 . 17301 1 399 . 1 1 47 47 LEU H H 1 8.966 0.02 . 1 . . . . 48 LEU H . 17301 1 400 . 1 1 47 47 LEU HA H 1 4.394 0.02 . 1 . . . . 48 LEU HA . 17301 1 401 . 1 1 47 47 LEU HB2 H 1 1.550 0.02 . 1 . . . . 48 LEU HB2 . 17301 1 402 . 1 1 47 47 LEU HB3 H 1 1.482 0.02 . 1 . . . . 48 LEU HB3 . 17301 1 403 . 1 1 47 47 LEU HG H 1 0.806 0.02 . 1 . . . . 48 LEU HG . 17301 1 404 . 1 1 47 47 LEU HD11 H 1 0.702 0.02 . 1 . . . . 48 LEU MD1 . 17301 1 405 . 1 1 47 47 LEU HD12 H 1 0.702 0.02 . 1 . . . . 48 LEU MD1 . 17301 1 406 . 1 1 47 47 LEU HD13 H 1 0.702 0.02 . 1 . . . . 48 LEU MD1 . 17301 1 407 . 1 1 47 47 LEU HD21 H 1 0.531 0.02 . 1 . . . . 48 LEU MD2 . 17301 1 408 . 1 1 47 47 LEU HD22 H 1 0.531 0.02 . 1 . . . . 48 LEU MD2 . 17301 1 409 . 1 1 47 47 LEU HD23 H 1 0.531 0.02 . 1 . . . . 48 LEU MD2 . 17301 1 410 . 1 1 47 47 LEU N N 15 125.439 0.2 . 1 . . . . 48 LEU N . 17301 1 411 . 1 1 48 48 LEU H H 1 9.070 0.02 . 1 . . . . 49 LEU H . 17301 1 412 . 1 1 48 48 LEU HA H 1 5.023 0.02 . 1 . . . . 49 LEU HA . 17301 1 413 . 1 1 48 48 LEU HB2 H 1 1.686 0.02 . 1 . . . . 49 LEU HB2 . 17301 1 414 . 1 1 48 48 LEU HB3 H 1 1.686 0.02 . 1 . . . . 49 LEU HB3 . 17301 1 415 . 1 1 48 48 LEU HG H 1 1.469 0.02 . 1 . . . . 49 LEU HG . 17301 1 416 . 1 1 48 48 LEU HD11 H 1 1.239 0.02 . 1 . . . . 49 LEU MD1 . 17301 1 417 . 1 1 48 48 LEU HD12 H 1 1.239 0.02 . 1 . . . . 49 LEU MD1 . 17301 1 418 . 1 1 48 48 LEU HD13 H 1 1.239 0.02 . 1 . . . . 49 LEU MD1 . 17301 1 419 . 1 1 48 48 LEU HD21 H 1 1.117 0.02 . 1 . . . . 49 LEU MD2 . 17301 1 420 . 1 1 48 48 LEU HD22 H 1 1.117 0.02 . 1 . . . . 49 LEU MD2 . 17301 1 421 . 1 1 48 48 LEU HD23 H 1 1.117 0.02 . 1 . . . . 49 LEU MD2 . 17301 1 422 . 1 1 48 48 LEU N N 15 113.491 0.2 . 1 . . . . 49 LEU N . 17301 1 423 . 1 1 49 49 LYS H H 1 8.288 0.02 . 1 . . . . 50 LYS H . 17301 1 424 . 1 1 49 49 LYS HA H 1 4.398 0.02 . 1 . . . . 50 LYS HA . 17301 1 425 . 1 1 49 49 LYS HB2 H 1 1.802 0.02 . 1 . . . . 50 LYS HB2 . 17301 1 426 . 1 1 49 49 LYS HB3 H 1 1.777 0.02 . 1 . . . . 50 LYS HB3 . 17301 1 427 . 1 1 49 49 LYS HG2 H 1 1.178 0.02 . 1 . . . . 50 LYS HG2 . 17301 1 428 . 1 1 49 49 LYS HG3 H 1 1.178 0.02 . 1 . . . . 50 LYS HG3 . 17301 1 429 . 1 1 49 49 LYS HD2 H 1 1.579 0.02 . 1 . . . . 50 LYS HD2 . 17301 1 430 . 1 1 49 49 LYS HD3 H 1 1.446 0.02 . 1 . . . . 50 LYS HD3 . 17301 1 431 . 1 1 49 49 LYS HE2 H 1 2.995 0.02 . 1 . . . . 50 LYS HE2 . 17301 1 432 . 1 1 49 49 LYS HE3 H 1 2.995 0.02 . 1 . . . . 50 LYS HE3 . 17301 1 433 . 1 1 49 49 LYS N N 15 125.014 0.2 . 1 . . . . 50 LYS N . 17301 1 434 . 1 1 50 50 GLU H H 1 7.989 0.02 . 1 . . . . 51 GLU H . 17301 1 435 . 1 1 50 50 GLU HA H 1 4.416 0.02 . 1 . . . . 51 GLU HA . 17301 1 436 . 1 1 50 50 GLU HB2 H 1 1.404 0.02 . 1 . . . . 51 GLU HB2 . 17301 1 437 . 1 1 50 50 GLU HB3 H 1 1.404 0.02 . 1 . . . . 51 GLU HB3 . 17301 1 438 . 1 1 50 50 GLU HG2 H 1 1.821 0.02 . 1 . . . . 51 GLU HG2 . 17301 1 439 . 1 1 50 50 GLU HG3 H 1 1.679 0.02 . 1 . . . . 51 GLU HG3 . 17301 1 440 . 1 1 50 50 GLU N N 15 122.864 0.2 . 1 . . . . 51 GLU N . 17301 1 441 . 1 1 51 51 PRO HA H 1 4.311 0.02 . 1 . . . . 52 PRO HA . 17301 1 442 . 1 1 51 51 PRO HB2 H 1 2.153 0.02 . 1 . . . . 52 PRO HB2 . 17301 1 443 . 1 1 51 51 PRO HB3 H 1 1.795 0.02 . 1 . . . . 52 PRO HB3 . 17301 1 444 . 1 1 51 51 PRO HG2 H 1 1.919 0.02 . 1 . . . . 52 PRO HG2 . 17301 1 445 . 1 1 51 51 PRO HG3 H 1 1.919 0.02 . 1 . . . . 52 PRO HG3 . 17301 1 446 . 1 1 51 51 PRO HD2 H 1 3.667 0.02 . 1 . . . . 52 PRO HD2 . 17301 1 447 . 1 1 51 51 PRO HD3 H 1 3.524 0.02 . 1 . . . . 52 PRO HD3 . 17301 1 448 . 1 1 52 52 TRP H H 1 7.599 0.02 . 1 . . . . 53 TRP H . 17301 1 449 . 1 1 52 52 TRP HA H 1 4.669 0.02 . 1 . . . . 53 TRP HA . 17301 1 450 . 1 1 52 52 TRP HB2 H 1 3.288 0.02 . 1 . . . . 53 TRP HB2 . 17301 1 451 . 1 1 52 52 TRP HB3 H 1 3.288 0.02 . 1 . . . . 53 TRP HB3 . 17301 1 452 . 1 1 52 52 TRP HD1 H 1 7.215 0.02 . 1 . . . . 53 TRP HD1 . 17301 1 453 . 1 1 52 52 TRP HE1 H 1 10.163 0.02 . 1 . . . . 53 TRP HE1 . 17301 1 454 . 1 1 52 52 TRP HE3 H 1 7.645 0.02 . 1 . . . . 53 TRP HE3 . 17301 1 455 . 1 1 52 52 TRP HZ2 H 1 7.493 0.02 . 1 . . . . 53 TRP HZ2 . 17301 1 456 . 1 1 52 52 TRP HZ3 H 1 7.137 0.02 . 1 . . . . 53 TRP HZ3 . 17301 1 457 . 1 1 52 52 TRP HH2 H 1 7.224 0.02 . 1 . . . . 53 TRP HH2 . 17301 1 458 . 1 1 52 52 TRP N N 15 119.344 0.2 . 1 . . . . 53 TRP N . 17301 1 459 . 1 1 52 52 TRP NE1 N 15 129.777 0.2 . 1 . . . . 53 TRP NE1 . 17301 1 460 . 1 1 53 53 LYS H H 1 7.350 0.02 . 1 . . . . 54 LYS H . 17301 1 461 . 1 1 53 53 LYS HA H 1 4.063 0.02 . 1 . . . . 54 LYS HA . 17301 1 462 . 1 1 53 53 LYS HB2 H 1 1.696 0.02 . 1 . . . . 54 LYS HB2 . 17301 1 463 . 1 1 53 53 LYS HB3 H 1 1.696 0.02 . 1 . . . . 54 LYS HB3 . 17301 1 464 . 1 1 53 53 LYS HG2 H 1 1.415 0.02 . 1 . . . . 54 LYS HG2 . 17301 1 465 . 1 1 53 53 LYS HG3 H 1 1.415 0.02 . 1 . . . . 54 LYS HG3 . 17301 1 466 . 1 1 53 53 LYS HD2 H 1 1.150 0.02 . 1 . . . . 54 LYS HD2 . 17301 1 467 . 1 1 53 53 LYS HD3 H 1 1.150 0.02 . 1 . . . . 54 LYS HD3 . 17301 1 468 . 1 1 53 53 LYS HE2 H 1 3.020 0.02 . 1 . . . . 54 LYS HE2 . 17301 1 469 . 1 1 53 53 LYS HE3 H 1 3.020 0.02 . 1 . . . . 54 LYS HE3 . 17301 1 470 . 1 1 53 53 LYS N N 15 127.575 0.2 . 1 . . . . 54 LYS N . 17301 1 stop_ save_