data_11056 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11056 _Entry.Title ; KMTM7 a peptide derived from V-ATPase subunit a, putative TM7 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-11-07 _Entry.Accession_date 2008-11-10 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.120 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'KMTM7 a peptide derived from V-ATPase subunit a, putative TM7' _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 Louic Vermeer . S. . 11056 2 Valerie Reat . . . 11056 3 Marcus Hemminga . A. . 11056 4 Alain Milon . . . 11056 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'Laboratory of Biophysics, Wageningen University and Research centre' . 11056 . . 'Universite de Toulouse, UPS' . 11056 1 . IPBS . 11056 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11056 spectral_peak_list 1 11056 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 173 11056 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 . . 2009-05-05 2008-11-07 update BMRB 'complete entry citation' 11056 1 . . 2009-04-17 2008-11-07 original author 'original release' 11056 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11056 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19249284 _Citation.Full_citation . _Citation.Title 'Structural properties of a peptide derived from H(+)-V-ATPase subunit a' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta.' _Citation.Journal_name_full . _Citation.Journal_volume 1788 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1204 _Citation.Page_last 1212 _Citation.Year 2009 _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 Louic Vermeer . S. . 11056 1 2 Valerie Reat . . . 11056 1 3 Marcus Hemminga . A. . 11056 1 4 Alain Milon . . . 11056 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'circular dichroism' 11056 1 'histidine titration' 11056 1 NMR 11056 1 'peptide conformation' 11056 1 'V-ATPase subunit a' 11056 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11056 _Assembly.ID 1 _Assembly.Name 'peptide from V-ATPase' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 2783 _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 KMTM7 1 $KMTM7 A . yes native no no . . . 11056 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_KMTM7 _Entity.Sf_category entity _Entity.Sf_framecode KMTM7 _Entity.Entry_ID 11056 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name KMTM7 _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 ; KKSHTASYLRLWALSLAHAQ LSSKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'the 2 lysine residues on both the N-term and C-term are non-native' _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 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'peptide derived from V-ATPase subunit a, TM7' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2783 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15025 . sMTM7 . . . . . 72.00 25 100.00 100.00 4.20e-02 . . . . 11056 1 2 no PDB 2JTW . "Solution Structure Of Tm7 Bound To Dpc Micelles" . . . . . 100.00 25 100.00 100.00 6.44e-06 . . . . 11056 1 3 no PDB 2NVJ . "Nmr Structures Of Transmembrane Segment From Subunit A From The Yeast Proton V-Atpase" . . . . . 72.00 25 100.00 100.00 4.20e-02 . . . . 11056 1 4 no PDB 2RPW . "Structure Of A Peptide Derived From H+-V-Atpase Subunit A" . . . . . 100.00 25 100.00 100.00 6.44e-06 . . . . 11056 1 5 no PDB 3J9T . "Yeast V-atpase State 1" . . . . . 84.00 840 100.00 100.00 9.68e-04 . . . . 11056 1 6 no PDB 3J9U . "Yeast V-atpase State 2" . . . . . 84.00 840 100.00 100.00 9.68e-04 . . . . 11056 1 7 no PDB 3J9V . "Yeast V-atpase State 3" . . . . . 84.00 840 100.00 100.00 9.68e-04 . . . . 11056 1 8 no DBJ BAB62291 . "VHA-5 [Caenorhabditis elegans]" . . . . . 80.00 873 100.00 100.00 1.02e-03 . . . . 11056 1 9 no DBJ BAB62292 . "VHA-6 [Caenorhabditis elegans]" . . . . . 80.00 865 100.00 100.00 1.01e-03 . . . . 11056 1 10 no DBJ BAB62293 . "VHA-7 [Caenorhabditis elegans]" . . . . . 80.00 966 100.00 100.00 2.54e-03 . . . . 11056 1 11 no DBJ GAA25496 . "K7_Stv1p [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 84.00 890 100.00 100.00 4.01e-04 . . . . 11056 1 12 no DBJ GAA26581 . "K7_Vph1p [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 84.00 840 100.00 100.00 9.68e-04 . . . . 11056 1 13 no EMBL CAA20334 . "V-type proton ATPase subunit a [Caenorhabditis elegans]" . . . . . 80.00 865 100.00 100.00 1.01e-03 . . . . 11056 1 14 no EMBL CAA61776 . "vacuolar ATP synthase VPH1 [Saccharomyces cerevisiae]" . . . . . 84.00 840 100.00 100.00 9.68e-04 . . . . 11056 1 15 no EMBL CAA77448 . "Probable V-type proton ATPase 116 kDa subunit a [Caenorhabditis elegans]" . . . . . 80.00 905 100.00 100.00 1.02e-03 . . . . 11056 1 16 no EMBL CAA77453 . "Probable V-type proton ATPase 116 kDa subunit a [Caenorhabditis elegans]" . . . . . 80.00 883 100.00 100.00 1.02e-03 . . . . 11056 1 17 no EMBL CAA89764 . "Stv1p [Saccharomyces cerevisiae]" . . . . . 84.00 890 100.00 100.00 4.25e-04 . . . . 11056 1 18 no GB AAA35211 . "vacuolar H+-ATPase subunit [Saccharomyces cerevisiae]" . . . . . 84.00 840 100.00 100.00 9.68e-04 . . . . 11056 1 19 no GB AAD34771 . "unknown [Drosophila melanogaster]" . . . . . 80.00 834 100.00 100.00 1.00e-03 . . . . 11056 1 20 no GB AAF28475 . "V-ATPase 110 kDa integral membrane subunit [Aedes aegypti]" . . . . . 80.00 804 100.00 100.00 1.48e-03 . . . . 11056 1 21 no GB AAF53116 . "vacuolar H[+] ATPase 100kD subunit 5, isoform A [Drosophila melanogaster]" . . . . . 80.00 814 100.00 100.00 9.97e-04 . . . . 11056 1 22 no GB AAF55550 . "vacuolar H[+] ATPase 100kD subunit 4 [Drosophila melanogaster]" . . . . . 80.00 844 100.00 100.00 1.01e-03 . . . . 11056 1 23 no REF NP_001023017 . "Probable V-type proton ATPase 116 kDa subunit a [Caenorhabditis elegans]" . . . . . 80.00 905 100.00 100.00 1.02e-03 . . . . 11056 1 24 no REF NP_001023018 . "Probable V-type proton ATPase 116 kDa subunit a [Caenorhabditis elegans]" . . . . . 80.00 883 100.00 100.00 1.02e-03 . . . . 11056 1 25 no REF NP_001023019 . "Probable V-type proton ATPase 116 kDa subunit a [Caenorhabditis elegans]" . . . . . 80.00 894 100.00 100.00 1.02e-03 . . . . 11056 1 26 no REF NP_001023020 . "Probable V-type proton ATPase 116 kDa subunit a [Caenorhabditis elegans]" . . . . . 80.00 899 100.00 100.00 1.02e-03 . . . . 11056 1 27 no REF NP_001023021 . "Probable V-type proton ATPase 116 kDa subunit a [Caenorhabditis elegans]" . . . . . 80.00 888 100.00 100.00 1.02e-03 . . . . 11056 1 28 no SP P30628 . "RecName: Full=Probable V-type proton ATPase 116 kDa subunit a; Short=V-ATPase 116 kDa isoform a; AltName: Full=Uncoordinated pr" . . . . . 80.00 905 100.00 100.00 1.02e-03 . . . . 11056 1 29 no SP P32563 . "RecName: Full=V-type proton ATPase subunit a, vacuolar isoform; Short=V-ATPase a 1 subunit; AltName: Full=V-ATPase 95 kDa subun" . . . . . 84.00 840 100.00 100.00 9.68e-04 . . . . 11056 1 30 no SP P37296 . "RecName: Full=V-type proton ATPase subunit a, Golgi isoform; Short=V-ATPase a 2 subunit; AltName: Full=Similar to VPH1 protein " . . . . . 84.00 890 100.00 100.00 4.25e-04 . . . . 11056 1 31 no TPG DAA09953 . "TPA: H(+)-transporting V0 sector ATPase subunit a [Saccharomyces cerevisiae S288c]" . . . . . 84.00 890 100.00 100.00 4.25e-04 . . . . 11056 1 32 no TPG DAA11036 . "TPA: H(+)-transporting V0 sector ATPase subunit a [Saccharomyces cerevisiae S288c]" . . . . . 84.00 840 100.00 100.00 9.68e-04 . . . . 11056 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'proton translocation' 11056 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 . LYS . 11056 1 2 . LYS . 11056 1 3 . SER . 11056 1 4 . HIS . 11056 1 5 . THR . 11056 1 6 . ALA . 11056 1 7 . SER . 11056 1 8 . TYR . 11056 1 9 . LEU . 11056 1 10 . ARG . 11056 1 11 . LEU . 11056 1 12 . TRP . 11056 1 13 . ALA . 11056 1 14 . LEU . 11056 1 15 . SER . 11056 1 16 . LEU . 11056 1 17 . ALA . 11056 1 18 . HIS . 11056 1 19 . ALA . 11056 1 20 . GLN . 11056 1 21 . LEU . 11056 1 22 . SER . 11056 1 23 . SER . 11056 1 24 . LYS . 11056 1 25 . LYS . 11056 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 . LYS 1 1 11056 1 . LYS 2 2 11056 1 . SER 3 3 11056 1 . HIS 4 4 11056 1 . THR 5 5 11056 1 . ALA 6 6 11056 1 . SER 7 7 11056 1 . TYR 8 8 11056 1 . LEU 9 9 11056 1 . ARG 10 10 11056 1 . LEU 11 11 11056 1 . TRP 12 12 11056 1 . ALA 13 13 11056 1 . LEU 14 14 11056 1 . SER 15 15 11056 1 . LEU 16 16 11056 1 . ALA 17 17 11056 1 . HIS 18 18 11056 1 . ALA 19 19 11056 1 . GLN 20 20 11056 1 . LEU 21 21 11056 1 . SER 22 22 11056 1 . SER 23 23 11056 1 . LYS 24 24 11056 1 . LYS 25 25 11056 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 11056 _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 $KMTM7 . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . ; A synthesised peptide, derived from Saccheromyces cerevisiae V-ATPase subunit a, transmembrane helix 7 ; . . 11056 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 11056 _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 $KMTM7 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11056 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11056 _Sample.ID 1 _Sample.Type 'solution in SDS (micelles)' _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 KMTM7 'natural abundance' . . 1 $KMTM7 . . 1 . . mM . . . . 11056 1 2 SDS '[U-100% 2H]' . . . . . . 250 . . mM . . . . 11056 1 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 11056 1 4 DSS 'natural abundance' . . . . . . 0.3 . . mM . . . . 11056 1 5 H2O . . . . . . . 90 . . % . . . . 11056 1 6 D2O . . . . . . . 10 . . % . . . . 11056 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 11056 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.0 . pH 11056 1 pressure 1 . atm 11056 1 temperature 298 . K 11056 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 11056 _Software.ID 1 _Software.Name ARIA _Software.Version 2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 11056 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 11056 1 stop_ save_ save_AQUA _Software.Sf_category software _Software.Sf_framecode AQUA _Software.Entry_ID 11056 _Software.ID 2 _Software.Name AQUA _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Rullmann, Doreleijers and Kaptein' . . 11056 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11056 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11056 _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 . . 11056 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11056 3 'peak picking' 11056 3 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 11056 _Software.ID 4 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 11056 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11056 4 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 11056 _Software.ID 5 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 11056 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11056 5 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 11056 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details cryoprobe _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 11056 _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 . 600 cryoprobe . . 11056 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 11056 _Experiment_list.ID 1 _Experiment_list.Details 'only 1H-1H NOE restraints were used for the structure determination' 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-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11056 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11056 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 11056 _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 . . . . . . . . . 11056 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 11056 _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 'Error estimation given by the software used' _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-1H TOCSY' 1 $sample_1 isotropic 11056 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 11056 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 LYS H H 1 8.578 0.025 . 1 . . . . 2 LYS H . 11056 1 2 . 1 1 2 2 LYS HA H 1 4.397 0.003 . 1 . . . . 2 LYS HA . 11056 1 3 . 1 1 2 2 LYS HB2 H 1 1.823 0.016 . 1 . . . . 2 LYS HB# . 11056 1 4 . 1 1 2 2 LYS HB3 H 1 1.823 0.016 . 1 . . . . 2 LYS HB# . 11056 1 5 . 1 1 2 2 LYS HD2 H 1 1.721 0.000 . 1 . . . . 2 LYS HD# . 11056 1 6 . 1 1 2 2 LYS HD3 H 1 1.721 0.000 . 1 . . . . 2 LYS HD# . 11056 1 7 . 1 1 2 2 LYS HE2 H 1 3.027 0.009 . 1 . . . . 2 LYS HE# . 11056 1 8 . 1 1 2 2 LYS HE3 H 1 3.027 0.009 . 1 . . . . 2 LYS HE# . 11056 1 9 . 1 1 2 2 LYS HG2 H 1 1.462 0.000 . 1 . . . . 2 LYS HG# . 11056 1 10 . 1 1 2 2 LYS HG3 H 1 1.462 0.000 . 1 . . . . 2 LYS HG# . 11056 1 11 . 1 1 3 3 SER H H 1 8.183 0.043 . 1 . . . . 3 SER H . 11056 1 12 . 1 1 3 3 SER HA H 1 4.424 0.004 . 1 . . . . 3 SER HA . 11056 1 13 . 1 1 3 3 SER HB2 H 1 3.816 0.015 . 1 . . . . 3 SER HB# . 11056 1 14 . 1 1 3 3 SER HB3 H 1 3.816 0.015 . 1 . . . . 3 SER HB# . 11056 1 15 . 1 1 4 4 HIS H H 1 8.342 0.025 . 1 . . . . 4 HIS H . 11056 1 16 . 1 1 4 4 HIS HA H 1 4.869 0.004 . 1 . . . . 4 HIS HA . 11056 1 17 . 1 1 4 4 HIS HB2 H 1 3.265 0.057 . 1 . . . . 4 HIS HB# . 11056 1 18 . 1 1 4 4 HIS HB3 H 1 3.265 0.057 . 1 . . . . 4 HIS HB# . 11056 1 19 . 1 1 4 4 HIS HD2 H 1 7.379 0.005 . 1 . . . . 4 HIS HD2 . 11056 1 20 . 1 1 4 4 HIS HE1 H 1 8.633 0.000 . 1 . . . . 4 HIS HE1 . 11056 1 21 . 1 1 5 5 THR H H 1 8.108 0.031 . 1 . . . . 5 THR H . 11056 1 22 . 1 1 5 5 THR HA H 1 4.274 0.005 . 1 . . . . 5 THR HA . 11056 1 23 . 1 1 5 5 THR HB H 1 4.220 0.001 . 1 . . . . 5 THR HB . 11056 1 24 . 1 1 5 5 THR HG21 H 1 1.215 0.005 . 1 . . . . 5 THR HG1 . 11056 1 25 . 1 1 5 5 THR HG22 H 1 1.215 0.005 . 1 . . . . 5 THR HG1 . 11056 1 26 . 1 1 5 5 THR HG23 H 1 1.215 0.005 . 1 . . . . 5 THR HG1 . 11056 1 27 . 1 1 6 6 ALA H H 1 8.305 0.042 . 1 . . . . 6 ALA H . 11056 1 28 . 1 1 6 6 ALA HA H 1 4.315 0.010 . 1 . . . . 6 ALA HA . 11056 1 29 . 1 1 6 6 ALA HB1 H 1 1.401 0.003 . 1 . . . . 6 ALA HB# . 11056 1 30 . 1 1 6 6 ALA HB2 H 1 1.401 0.003 . 1 . . . . 6 ALA HB# . 11056 1 31 . 1 1 6 6 ALA HB3 H 1 1.401 0.003 . 1 . . . . 6 ALA HB# . 11056 1 32 . 1 1 7 7 SER H H 1 8.026 0.038 . 1 . . . . 7 SER H . 11056 1 33 . 1 1 7 7 SER HA H 1 4.290 0.004 . 1 . . . . 7 SER HA . 11056 1 34 . 1 1 7 7 SER HB2 H 1 3.906 0.009 . 1 . . . . 7 SER HB# . 11056 1 35 . 1 1 7 7 SER HB3 H 1 3.906 0.009 . 1 . . . . 7 SER HB# . 11056 1 36 . 1 1 8 8 TYR H H 1 7.951 0.038 . 1 . . . . 8 TYR H . 11056 1 37 . 1 1 8 8 TYR HA H 1 4.265 0.010 . 1 . . . . 8 TYR HA . 11056 1 38 . 1 1 8 8 TYR HB2 H 1 2.954 0.051 . 1 . . . . 8 TYR HB# . 11056 1 39 . 1 1 8 8 TYR HB3 H 1 2.954 0.051 . 1 . . . . 8 TYR HB# . 11056 1 40 . 1 1 8 8 TYR HD1 H 1 7.089 0.005 . 1 . . . . 8 TYR HD# . 11056 1 41 . 1 1 8 8 TYR HD2 H 1 7.089 0.005 . 1 . . . . 8 TYR HD# . 11056 1 42 . 1 1 8 8 TYR HE1 H 1 6.784 0.007 . 1 . . . . 8 TYR HE# . 11056 1 43 . 1 1 8 8 TYR HE2 H 1 6.784 0.007 . 1 . . . . 8 TYR HE# . 11056 1 44 . 1 1 9 9 LEU H H 1 7.868 0.101 . 1 . . . . 9 LEU H . 11056 1 45 . 1 1 9 9 LEU HA H 1 4.194 0.009 . 1 . . . . 9 LEU HA . 11056 1 46 . 1 1 9 9 LEU HB2 H 1 1.791 0.055 . 1 . . . . 9 LEU HB# . 11056 1 47 . 1 1 9 9 LEU HB3 H 1 1.791 0.055 . 1 . . . . 9 LEU HB# . 11056 1 48 . 1 1 9 9 LEU HD11 H 1 0.938 0.036 . 1 . . . . 9 LEU HD# . 11056 1 49 . 1 1 9 9 LEU HD12 H 1 0.938 0.036 . 1 . . . . 9 LEU HD# . 11056 1 50 . 1 1 9 9 LEU HD13 H 1 0.938 0.036 . 1 . . . . 9 LEU HD# . 11056 1 51 . 1 1 9 9 LEU HD21 H 1 0.938 0.036 . 1 . . . . 9 LEU HD# . 11056 1 52 . 1 1 9 9 LEU HD22 H 1 0.938 0.036 . 1 . . . . 9 LEU HD# . 11056 1 53 . 1 1 9 9 LEU HD23 H 1 0.938 0.036 . 1 . . . . 9 LEU HD# . 11056 1 54 . 1 1 9 9 LEU HG H 1 1.601 0.089 . 1 . . . . 9 LEU HG . 11056 1 55 . 1 1 10 10 ARG H H 1 7.942 0.036 . 1 . . . . 10 ARG H . 11056 1 56 . 1 1 10 10 ARG HA H 1 3.937 0.005 . 1 . . . . 10 ARG HA . 11056 1 57 . 1 1 10 10 ARG HB2 H 1 1.876 0.094 . 1 . . . . 10 ARG HB# . 11056 1 58 . 1 1 10 10 ARG HB3 H 1 1.876 0.094 . 1 . . . . 10 ARG HB# . 11056 1 59 . 1 1 10 10 ARG HD2 H 1 3.234 0.002 . 1 . . . . 10 ARG HD# . 11056 1 60 . 1 1 10 10 ARG HD3 H 1 3.234 0.002 . 1 . . . . 10 ARG HD# . 11056 1 61 . 1 1 10 10 ARG HE H 1 7.176 0.015 . 1 . . . . 10 ARG HE . 11056 1 62 . 1 1 10 10 ARG HG2 H 1 1.643 0.040 . 1 . . . . 10 ARG HG# . 11056 1 63 . 1 1 10 10 ARG HG3 H 1 1.643 0.040 . 1 . . . . 10 ARG HG# . 11056 1 64 . 1 1 11 11 LEU H H 1 7.660 0.040 . 1 . . . . 11 LEU H . 11056 1 65 . 1 1 11 11 LEU HA H 1 4.089 0.003 . 1 . . . . 11 LEU HA . 11056 1 66 . 1 1 11 11 LEU HB2 H 1 1.778 0.046 . 1 . . . . 11 LEU HB# . 11056 1 67 . 1 1 11 11 LEU HB3 H 1 1.778 0.046 . 1 . . . . 11 LEU HB# . 11056 1 68 . 1 1 11 11 LEU HD11 H 1 0.887 0.002 . 1 . . . . 11 LEU HD# . 11056 1 69 . 1 1 11 11 LEU HD12 H 1 0.887 0.002 . 1 . . . . 11 LEU HD# . 11056 1 70 . 1 1 11 11 LEU HD13 H 1 0.887 0.002 . 1 . . . . 11 LEU HD# . 11056 1 71 . 1 1 11 11 LEU HD21 H 1 0.887 0.002 . 1 . . . . 11 LEU HD# . 11056 1 72 . 1 1 11 11 LEU HD22 H 1 0.887 0.002 . 1 . . . . 11 LEU HD# . 11056 1 73 . 1 1 11 11 LEU HD23 H 1 0.887 0.002 . 1 . . . . 11 LEU HD# . 11056 1 74 . 1 1 11 11 LEU HG H 1 1.620 0.005 . 1 . . . . 11 LEU HG . 11056 1 75 . 1 1 12 12 TRP H H 1 8.351 0.030 . 1 . . . . 12 TRP H . 11056 1 76 . 1 1 12 12 TRP HA H 1 4.351 0.010 . 1 . . . . 12 TRP HA . 11056 1 77 . 1 1 12 12 TRP HB2 H 1 3.347 0.080 . 1 . . . . 12 TRP HB# . 11056 1 78 . 1 1 12 12 TRP HB3 H 1 3.347 0.080 . 1 . . . . 12 TRP HB# . 11056 1 79 . 1 1 12 12 TRP HD1 H 1 7.233 0.034 . 1 . . . . 12 TRP HD1 . 11056 1 80 . 1 1 12 12 TRP HE1 H 1 9.872 0.035 . 1 . . . . 12 TRP HE1 . 11056 1 81 . 1 1 12 12 TRP HE3 H 1 7.522 0.007 . 1 . . . . 12 TRP HE3 . 11056 1 82 . 1 1 12 12 TRP HH2 H 1 7.080 0.169 . 1 . . . . 12 TRP HH2 . 11056 1 83 . 1 1 12 12 TRP HZ2 H 1 7.375 0.003 . 1 . . . . 12 TRP HZ2 . 11056 1 84 . 1 1 12 12 TRP HZ3 H 1 6.928 0.003 . 1 . . . . 12 TRP HZ3 . 11056 1 85 . 1 1 13 13 ALA H H 1 8.591 0.053 . 1 . . . . 13 ALA H . 11056 1 86 . 1 1 13 13 ALA HA H 1 3.702 0.023 . 1 . . . . 13 ALA HA . 11056 1 87 . 1 1 13 13 ALA HB1 H 1 1.487 0.005 . 1 . . . . 13 ALA HB# . 11056 1 88 . 1 1 13 13 ALA HB2 H 1 1.487 0.005 . 1 . . . . 13 ALA HB# . 11056 1 89 . 1 1 13 13 ALA HB3 H 1 1.487 0.005 . 1 . . . . 13 ALA HB# . 11056 1 90 . 1 1 14 14 LEU H H 1 8.120 0.045 . 1 . . . . 14 LEU H . 11056 1 91 . 1 1 14 14 LEU HA H 1 4.032 0.051 . 1 . . . . 14 LEU HA . 11056 1 92 . 1 1 14 14 LEU HB2 H 1 1.837 0.036 . 1 . . . . 14 LEU HB# . 11056 1 93 . 1 1 14 14 LEU HB3 H 1 1.837 0.036 . 1 . . . . 14 LEU HB# . 11056 1 94 . 1 1 14 14 LEU HD11 H 1 0.908 0.018 . 1 . . . . 14 LEU HD# . 11056 1 95 . 1 1 14 14 LEU HD12 H 1 0.908 0.018 . 1 . . . . 14 LEU HD# . 11056 1 96 . 1 1 14 14 LEU HD13 H 1 0.908 0.018 . 1 . . . . 14 LEU HD# . 11056 1 97 . 1 1 14 14 LEU HD21 H 1 0.908 0.018 . 1 . . . . 14 LEU HD# . 11056 1 98 . 1 1 14 14 LEU HD22 H 1 0.908 0.018 . 1 . . . . 14 LEU HD# . 11056 1 99 . 1 1 14 14 LEU HD23 H 1 0.908 0.018 . 1 . . . . 14 LEU HD# . 11056 1 100 . 1 1 14 14 LEU HG H 1 1.583 0.043 . 1 . . . . 14 LEU HG . 11056 1 101 . 1 1 15 15 SER H H 1 7.969 0.013 . 1 . . . . 15 SER H . 11056 1 102 . 1 1 15 15 SER HA H 1 4.272 0.005 . 1 . . . . 15 SER HA . 11056 1 103 . 1 1 15 15 SER HB2 H 1 4.023 0.026 . 1 . . . . 15 SER HB# . 11056 1 104 . 1 1 15 15 SER HB3 H 1 4.023 0.026 . 1 . . . . 15 SER HB# . 11056 1 105 . 1 1 16 16 LEU H H 1 7.919 0.010 . 1 . . . . 16 LEU H . 11056 1 106 . 1 1 16 16 LEU HA H 1 4.101 0.002 . 1 . . . . 16 LEU HA . 11056 1 107 . 1 1 16 16 LEU HD11 H 1 0.943 0.033 . 1 . . . . 16 LEU HD# . 11056 1 108 . 1 1 16 16 LEU HD12 H 1 0.943 0.033 . 1 . . . . 16 LEU HD# . 11056 1 109 . 1 1 16 16 LEU HD13 H 1 0.943 0.033 . 1 . . . . 16 LEU HD# . 11056 1 110 . 1 1 16 16 LEU HD21 H 1 0.943 0.033 . 1 . . . . 16 LEU HD# . 11056 1 111 . 1 1 16 16 LEU HD22 H 1 0.943 0.033 . 1 . . . . 16 LEU HD# . 11056 1 112 . 1 1 16 16 LEU HD23 H 1 0.943 0.033 . 1 . . . . 16 LEU HD# . 11056 1 113 . 1 1 16 16 LEU HG H 1 1.481 0.002 . 1 . . . . 16 LEU HG . 11056 1 114 . 1 1 17 17 ALA H H 1 8.241 0.047 . 1 . . . . 17 ALA H . 11056 1 115 . 1 1 17 17 ALA HA H 1 3.973 0.012 . 1 . . . . 17 ALA HA . 11056 1 116 . 1 1 17 17 ALA HB1 H 1 1.410 0.002 . 1 . . . . 17 ALA HB# . 11056 1 117 . 1 1 17 17 ALA HB2 H 1 1.410 0.002 . 1 . . . . 17 ALA HB# . 11056 1 118 . 1 1 17 17 ALA HB3 H 1 1.410 0.002 . 1 . . . . 17 ALA HB# . 11056 1 119 . 1 1 18 18 HIS H H 1 8.286 0.047 . 1 . . . . 18 HIS H . 11056 1 120 . 1 1 18 18 HIS HA H 1 4.421 0.012 . 1 . . . . 18 HIS HA . 11056 1 121 . 1 1 18 18 HIS HB2 H 1 3.342 0.028 . 1 . . . . 18 HIS HB# . 11056 1 122 . 1 1 18 18 HIS HB3 H 1 3.342 0.028 . 1 . . . . 18 HIS HB# . 11056 1 123 . 1 1 18 18 HIS HD2 H 1 7.347 0.010 . 1 . . . . 18 HIS HD2 . 11056 1 124 . 1 1 18 18 HIS HE1 H 1 8.646 0.008 . 1 . . . . 18 HIS HE1 . 11056 1 125 . 1 1 19 19 ALA H H 1 8.032 0.031 . 1 . . . . 19 ALA H . 11056 1 126 . 1 1 19 19 ALA HA H 1 4.192 0.005 . 1 . . . . 19 ALA HA . 11056 1 127 . 1 1 19 19 ALA HB1 H 1 1.543 0.005 . 1 . . . . 19 ALA HB# . 11056 1 128 . 1 1 19 19 ALA HB2 H 1 1.543 0.005 . 1 . . . . 19 ALA HB# . 11056 1 129 . 1 1 19 19 ALA HB3 H 1 1.543 0.005 . 1 . . . . 19 ALA HB# . 11056 1 130 . 1 1 20 20 GLN H H 1 8.144 0.025 . 1 . . . . 20 GLN H . 11056 1 131 . 1 1 20 20 GLN HA H 1 4.221 0.018 . 1 . . . . 20 GLN HA . 11056 1 132 . 1 1 20 20 GLN HB2 H 1 2.108 0.061 . 1 . . . . 20 GLN HB# . 11056 1 133 . 1 1 20 20 GLN HB3 H 1 2.108 0.061 . 1 . . . . 20 GLN HB# . 11056 1 134 . 1 1 20 20 GLN HE21 H 1 7.182 0.026 . 2 . . . . 20 GLN HE21 . 11056 1 135 . 1 1 20 20 GLN HE22 H 1 6.674 0.030 . 2 . . . . 20 GLN HE22 . 11056 1 136 . 1 1 20 20 GLN HG2 H 1 2.368 0.093 . 1 . . . . 20 GLN HG# . 11056 1 137 . 1 1 20 20 GLN HG3 H 1 2.368 0.093 . 1 . . . . 20 GLN HG# . 11056 1 138 . 1 1 21 21 LEU H H 1 8.215 0.000 . 1 . . . . 21 LEU H . 11056 1 139 . 1 1 21 21 LEU HA H 1 4.140 0.113 . 1 . . . . 21 LEU HA . 11056 1 140 . 1 1 21 21 LEU HB2 H 1 1.630 0.356 . 1 . . . . 21 LEU HB# . 11056 1 141 . 1 1 21 21 LEU HB3 H 1 1.630 0.356 . 1 . . . . 21 LEU HB# . 11056 1 142 . 1 1 21 21 LEU HD11 H 1 0.916 0.000 . 2 . . . . 21 LEU HD1 . 11056 1 143 . 1 1 21 21 LEU HD12 H 1 0.916 0.000 . 2 . . . . 21 LEU HD1 . 11056 1 144 . 1 1 21 21 LEU HD13 H 1 0.916 0.000 . 2 . . . . 21 LEU HD1 . 11056 1 145 . 1 1 21 21 LEU HG H 1 1.614 0.009 . 1 . . . . 21 LEU HG . 11056 1 146 . 1 1 22 22 SER H H 1 7.945 0.032 . 1 . . . . 22 SER H . 11056 1 147 . 1 1 22 22 SER HA H 1 4.320 0.010 . 1 . . . . 22 SER HA . 11056 1 148 . 1 1 22 22 SER HB2 H 1 3.909 0.022 . 1 . . . . 22 SER HB# . 11056 1 149 . 1 1 22 22 SER HB3 H 1 3.909 0.022 . 1 . . . . 22 SER HB# . 11056 1 150 . 1 1 23 23 SER H H 1 7.807 0.010 . 1 . . . . 23 SER H . 11056 1 151 . 1 1 23 23 SER HA H 1 4.448 0.005 . 1 . . . . 23 SER HA . 11056 1 152 . 1 1 23 23 SER HB2 H 1 3.962 0.021 . 1 . . . . 23 SER HB# . 11056 1 153 . 1 1 23 23 SER HB3 H 1 3.962 0.021 . 1 . . . . 23 SER HB# . 11056 1 154 . 1 1 24 24 LYS H H 1 7.819 0.051 . 1 . . . . 24 LYS H . 11056 1 155 . 1 1 24 24 LYS HA H 1 4.377 0.005 . 1 . . . . 24 LYS HA . 11056 1 156 . 1 1 24 24 LYS HB2 H 1 1.908 0.074 . 1 . . . . 24 LYS HB# . 11056 1 157 . 1 1 24 24 LYS HB3 H 1 1.908 0.074 . 1 . . . . 24 LYS HB# . 11056 1 158 . 1 1 24 24 LYS HD2 H 1 1.700 0.007 . 1 . . . . 24 LYS HD# . 11056 1 159 . 1 1 24 24 LYS HD3 H 1 1.700 0.007 . 1 . . . . 24 LYS HD# . 11056 1 160 . 1 1 24 24 LYS HE2 H 1 3.012 0.000 . 1 . . . . 24 LYS HE# . 11056 1 161 . 1 1 24 24 LYS HE3 H 1 3.012 0.000 . 1 . . . . 24 LYS HE# . 11056 1 162 . 1 1 24 24 LYS HG2 H 1 1.504 0.001 . 1 . . . . 24 LYS HG# . 11056 1 163 . 1 1 24 24 LYS HG3 H 1 1.504 0.001 . 1 . . . . 24 LYS HG# . 11056 1 164 . 1 1 25 25 LYS H H 1 7.631 0.025 . 1 . . . . 25 LYS H . 11056 1 165 . 1 1 25 25 LYS HA H 1 4.185 0.009 . 1 . . . . 25 LYS HA . 11056 1 166 . 1 1 25 25 LYS HB2 H 1 2.143 0.839 . 1 . . . . 25 LYS HB# . 11056 1 167 . 1 1 25 25 LYS HB3 H 1 2.143 0.839 . 1 . . . . 25 LYS HB# . 11056 1 168 . 1 1 25 25 LYS HD2 H 1 1.695 0.006 . 1 . . . . 25 LYS HD# . 11056 1 169 . 1 1 25 25 LYS HD3 H 1 1.695 0.006 . 1 . . . . 25 LYS HD# . 11056 1 170 . 1 1 25 25 LYS HE2 H 1 3.008 0.000 . 1 . . . . 25 LYS HE# . 11056 1 171 . 1 1 25 25 LYS HE3 H 1 3.008 0.000 . 1 . . . . 25 LYS HE# . 11056 1 172 . 1 1 25 25 LYS HG2 H 1 1.444 0.013 . 1 . . . . 25 LYS HG# . 11056 1 173 . 1 1 25 25 LYS HG3 H 1 1.444 0.013 . 1 . . . . 25 LYS HG# . 11056 1 stop_ save_