data_16890 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16890 _Entry.Title ; Structure of G61-101 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-04-22 _Entry.Accession_date 2010-04-22 _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 'Structure of G61-101' _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 Rishikesan S. . . . 16890 2 Gerhard Gruber . . . 16890 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 16890 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID G61-101 . 16890 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16890 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 122 16890 '15N chemical shifts' 43 16890 '1H chemical shifts' 296 16890 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 . . 2010-08-19 2010-04-22 update BMRB 'complete entry citation' 16890 1 . . 2010-07-27 2010-04-22 original author 'original release' 16890 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16890 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20599533 _Citation.Full_citation . _Citation.Title 'The NMR solution structure of subunit G (G(61)(-)(101)) of the eukaryotic V1VO ATPase from Saccharomyces cerevisiae.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et biophysica acta' _Citation.Journal_volume 1798 _Citation.Journal_issue 10 _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 1961 _Citation.Page_last 1968 _Citation.Year 2010 _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 Sankaranarayanan Rishikesan . . . 16890 1 2 Malathy Manimekalai . S.S. . 16890 1 3 Gerhard Gruber . . . 16890 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16890 _Assembly.ID 1 _Assembly.Name G61-101 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 G61-101 1 $G61-101 A . yes native no no . . . 16890 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_G61-101 _Entity.Sf_category entity _Entity.Sf_framecode G61-101 _Entity.Entry_ID 16890 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name G61-101 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDNAGGVGELEKKAEAGVQG ELAEIKKIAEKKKDDVVKIL IET ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 43 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4604.364 _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 2KWY . "Structure Of G61-101" . . . . . 100.00 43 100.00 100.00 1.32e-17 . . . . 16890 1 2 no PDB 3J9T . "Yeast V-atpase State 1" . . . . . 95.35 114 100.00 100.00 1.04e-05 . . . . 16890 1 3 no PDB 3J9U . "Yeast V-atpase State 2" . . . . . 95.35 114 100.00 100.00 1.04e-05 . . . . 16890 1 4 no PDB 3J9V . "Yeast V-atpase State 3" . . . . . 95.35 114 100.00 100.00 1.04e-05 . . . . 16890 1 5 no PDB 4DL0 . "Crystal Structure Of The Heterotrimeric Egchead Peripheral Stalk Complex Of The Yeast Vacuolar Atpase" . . . . . 95.35 119 100.00 100.00 1.08e-05 . . . . 16890 1 6 no PDB 4EFA . "Crystal Structure Of The Heterotrimeric Egchead Peripheral Stalk Complex Of The Yeast Vacuolar Atpase - Second Conformation" . . . . . 95.35 119 100.00 100.00 1.08e-05 . . . . 16890 1 7 no DBJ GAA23755 . "K7_Vma10p [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 95.35 114 100.00 100.00 1.04e-05 . . . . 16890 1 8 no EMBL CAY80326 . "Vma10p [Saccharomyces cerevisiae EC1118]" . . . . . 95.35 114 100.00 100.00 1.04e-05 . . . . 16890 1 9 no GB AAA74570 . "Vma10p [Saccharomyces cerevisiae]" . . . . . 95.35 114 100.00 100.00 1.04e-05 . . . . 16890 1 10 no GB AAB68921 . "Vma10p: 13 kDa vacuolar H-ATPase subunit [Saccharomyces cerevisiae]" . . . . . 95.35 114 100.00 100.00 1.04e-05 . . . . 16890 1 11 no GB AHY77737 . "Vma10p [Saccharomyces cerevisiae YJM993]" . . . . . 95.35 114 100.00 100.00 1.04e-05 . . . . 16890 1 12 no GB AJP39136 . "Vma10p [Saccharomyces cerevisiae YJM1078]" . . . . . 95.35 114 100.00 100.00 1.04e-05 . . . . 16890 1 13 no GB AJU16333 . "Vma10p [Saccharomyces cerevisiae YJM1356]" . . . . . 95.35 114 100.00 100.00 1.04e-05 . . . . 16890 1 14 no REF NP_011905 . "H(+)-transporting V1 sector ATPase subunit G [Saccharomyces cerevisiae S288c]" . . . . . 95.35 114 100.00 100.00 1.04e-05 . . . . 16890 1 15 no SP P48836 . "RecName: Full=V-type proton ATPase subunit G; Short=V-ATPase subunit G; AltName: Full=V-ATPase 13 kDa subunit; AltName: Full=Va" . . . . . 95.35 114 100.00 100.00 1.04e-05 . . . . 16890 1 16 no TPG DAA06731 . "TPA: H(+)-transporting V1 sector ATPase subunit G [Saccharomyces cerevisiae S288c]" . . . . . 95.35 114 100.00 100.00 1.04e-05 . . . . 16890 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 61 MET . 16890 1 2 62 ASP . 16890 1 3 63 ASN . 16890 1 4 64 ALA . 16890 1 5 65 GLY . 16890 1 6 66 GLY . 16890 1 7 67 VAL . 16890 1 8 68 GLY . 16890 1 9 69 GLU . 16890 1 10 70 LEU . 16890 1 11 71 GLU . 16890 1 12 72 LYS . 16890 1 13 73 LYS . 16890 1 14 74 ALA . 16890 1 15 75 GLU . 16890 1 16 76 ALA . 16890 1 17 77 GLY . 16890 1 18 78 VAL . 16890 1 19 79 GLN . 16890 1 20 80 GLY . 16890 1 21 81 GLU . 16890 1 22 82 LEU . 16890 1 23 83 ALA . 16890 1 24 84 GLU . 16890 1 25 85 ILE . 16890 1 26 86 LYS . 16890 1 27 87 LYS . 16890 1 28 88 ILE . 16890 1 29 89 ALA . 16890 1 30 90 GLU . 16890 1 31 91 LYS . 16890 1 32 92 LYS . 16890 1 33 93 LYS . 16890 1 34 94 ASP . 16890 1 35 95 ASP . 16890 1 36 96 VAL . 16890 1 37 97 VAL . 16890 1 38 98 LYS . 16890 1 39 99 ILE . 16890 1 40 100 LEU . 16890 1 41 101 ILE . 16890 1 42 102 GLU . 16890 1 43 103 THR . 16890 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 16890 1 . ASP 2 2 16890 1 . ASN 3 3 16890 1 . ALA 4 4 16890 1 . GLY 5 5 16890 1 . GLY 6 6 16890 1 . VAL 7 7 16890 1 . GLY 8 8 16890 1 . GLU 9 9 16890 1 . LEU 10 10 16890 1 . GLU 11 11 16890 1 . LYS 12 12 16890 1 . LYS 13 13 16890 1 . ALA 14 14 16890 1 . GLU 15 15 16890 1 . ALA 16 16 16890 1 . GLY 17 17 16890 1 . VAL 18 18 16890 1 . GLN 19 19 16890 1 . GLY 20 20 16890 1 . GLU 21 21 16890 1 . LEU 22 22 16890 1 . ALA 23 23 16890 1 . GLU 24 24 16890 1 . ILE 25 25 16890 1 . LYS 26 26 16890 1 . LYS 27 27 16890 1 . ILE 28 28 16890 1 . ALA 29 29 16890 1 . GLU 30 30 16890 1 . LYS 31 31 16890 1 . LYS 32 32 16890 1 . LYS 33 33 16890 1 . ASP 34 34 16890 1 . ASP 35 35 16890 1 . VAL 36 36 16890 1 . VAL 37 37 16890 1 . LYS 38 38 16890 1 . ILE 39 39 16890 1 . LEU 40 40 16890 1 . ILE 41 41 16890 1 . GLU 42 42 16890 1 . THR 43 43 16890 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 16890 _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 $G61-101 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16890 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 16890 _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 $G61-101 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET . . . . . . 16890 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16890 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system 'Phosphate Buffer pH 6.8' _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 D2O 'natural abundance' . . . . . . 7 . . % . . . . 16890 1 2 TFE '[U-100% 2H]' . . . . . . 30 . . % . . . . 16890 1 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16890 1 4 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 16890 1 5 G61-101 '[U-100% 13C; U-100% 15N]' . . 1 $G61-101 . . 1 . . mM . . . . 16890 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 16890 _Sample_condition_list.ID 1 _Sample_condition_list.Details '25mM Phosphate (pH 6.8), 200mM NaCl' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 200 . mM 16890 1 pH 6.8 . pH 16890 1 pressure 1 . atm 16890 1 temperature 308 . K 16890 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16890 _Software.ID 1 _Software.Name SPARKY _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16890 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16890 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16890 _Software.ID 2 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16890 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16890 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16890 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16890 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16890 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 16890 _Software.ID 4 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 16890 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 16890 4 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16890 _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' . . 16890 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16890 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 16890 _NMR_spectrometer.ID 1 _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 16890 _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 . . . 16890 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 16890 _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 NOESY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16890 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16890 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16890 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16890 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16890 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 16890 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.25144954 . . . . . . . . . 16890 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 16890 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.10132900 . . . . . . . . . 16890 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 16890 _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 2 '2D 1H-15N HSQC' . . . 16890 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET H H 1 9.304 0.02 . 1 . . . . 61 MET H . 16890 1 2 . 1 1 1 1 MET HA H 1 4.558 0.40 . 1 . . . . 61 MET HA . 16890 1 3 . 1 1 1 1 MET HB2 H 1 2.041 0.02 . 1 . . . . 61 MET HB2 . 16890 1 4 . 1 1 1 1 MET HB3 H 1 2.046 0.02 . 1 . . . . 61 MET HB3 . 16890 1 5 . 1 1 1 1 MET HG2 H 1 2.200 0.02 . 1 . . . . 61 MET HG2 . 16890 1 6 . 1 1 1 1 MET HG3 H 1 2.196 0.02 . 1 . . . . 61 MET HG3 . 16890 1 7 . 1 1 1 1 MET C C 13 177.327 0.40 . 1 . . . . 61 MET C . 16890 1 8 . 1 1 1 1 MET CA C 13 56.02 0.40 . 1 . . . . 61 MET CA . 16890 1 9 . 1 1 1 1 MET CB C 13 31.74 0.40 . 1 . . . . 61 MET CB . 16890 1 10 . 1 1 1 1 MET N N 15 118.41 0.40 . 1 . . . . 61 MET N . 16890 1 11 . 1 1 2 2 ASP H H 1 8.172 0.02 . 1 . . . . 62 ASP H . 16890 1 12 . 1 1 2 2 ASP HA H 1 4.707 0.40 . 1 . . . . 62 ASP HA . 16890 1 13 . 1 1 2 2 ASP HB2 H 1 2.702 0.02 . 1 . . . . 62 ASP HB2 . 16890 1 14 . 1 1 2 2 ASP HB3 H 1 2.702 0.02 . 1 . . . . 62 ASP HB3 . 16890 1 15 . 1 1 2 2 ASP C C 13 176.3 0.40 . 1 . . . . 62 ASP C . 16890 1 16 . 1 1 2 2 ASP CA C 13 54.80 0.40 . 1 . . . . 62 ASP CA . 16890 1 17 . 1 1 2 2 ASP CB C 13 41.04 0.40 . 1 . . . . 62 ASP CB . 16890 1 18 . 1 1 2 2 ASP N N 15 120.438 0.40 . 1 . . . . 62 ASP N . 16890 1 19 . 1 1 3 3 ASN H H 1 8.161 0.02 . 1 . . . . 63 ASN H . 16890 1 20 . 1 1 3 3 ASN HA H 1 4.753 0.02 . 1 . . . . 63 ASN HA . 16890 1 21 . 1 1 3 3 ASN HB2 H 1 2.825 0.02 . 1 . . . . 63 ASN HB2 . 16890 1 22 . 1 1 3 3 ASN HB3 H 1 2.825 0.02 . 1 . . . . 63 ASN HB3 . 16890 1 23 . 1 1 3 3 ASN CA C 13 53.60 0.40 . 1 . . . . 63 ASN CA . 16890 1 24 . 1 1 3 3 ASN CB C 13 38.83 0.40 . 1 . . . . 63 ASN CB . 16890 1 25 . 1 1 3 3 ASN N N 15 118.157 0.40 . 1 . . . . 63 ASN N . 16890 1 26 . 1 1 4 4 ALA H H 1 8.194 0.02 . 1 . . . . 64 ALA H . 16890 1 27 . 1 1 4 4 ALA HA H 1 4.267 0.02 . 1 . . . . 64 ALA HA . 16890 1 28 . 1 1 4 4 ALA HB1 H 1 1.443 0.02 . 1 . . . . 64 ALA MB . 16890 1 29 . 1 1 4 4 ALA HB2 H 1 1.443 0.02 . 1 . . . . 64 ALA MB . 16890 1 30 . 1 1 4 4 ALA HB3 H 1 1.443 0.02 . 1 . . . . 64 ALA MB . 16890 1 31 . 1 1 4 4 ALA C C 13 175.16 0.40 . 1 . . . . 64 ALA C . 16890 1 32 . 1 1 4 4 ALA CA C 13 53.06 0.40 . 1 . . . . 64 ALA CA . 16890 1 33 . 1 1 4 4 ALA CB C 13 18.42 0.40 . 1 . . . . 64 ALA CB . 16890 1 34 . 1 1 4 4 ALA N N 15 123.485 0.40 . 1 . . . . 64 ALA N . 16890 1 35 . 1 1 5 5 GLY H H 1 8.118 0.40 . 1 . . . . 65 GLY H . 16890 1 36 . 1 1 5 5 GLY HA2 H 1 3.952 0.02 . 1 . . . . 65 GLY HA2 . 16890 1 37 . 1 1 5 5 GLY HA3 H 1 3.952 0.40 . 1 . . . . 65 GLY HA3 . 16890 1 38 . 1 1 5 5 GLY C C 13 179.821 0.40 . 1 . . . . 65 GLY C . 16890 1 39 . 1 1 5 5 GLY CA C 13 46.14 0.40 . 1 . . . . 65 GLY CA . 16890 1 40 . 1 1 5 5 GLY N N 15 106.493 0.40 . 1 . . . . 65 GLY N . 16890 1 41 . 1 1 6 6 GLY H H 1 8.138 0.02 . 1 . . . . 66 GLY H . 16890 1 42 . 1 1 6 6 GLY HA2 H 1 3.983 0.40 . 1 . . . . 66 GLY HA2 . 16890 1 43 . 1 1 6 6 GLY HA3 H 1 3.983 0.40 . 1 . . . . 66 GLY HA3 . 16890 1 44 . 1 1 6 6 GLY C C 13 174.83 0.40 . 1 . . . . 66 GLY C . 16890 1 45 . 1 1 6 6 GLY CA C 13 45.27 0.40 . 1 . . . . 66 GLY CA . 16890 1 46 . 1 1 6 6 GLY N N 15 108.232 0.40 . 1 . . . . 66 GLY N . 16890 1 47 . 1 1 7 7 VAL H H 1 7.975 0.02 . 1 . . . . 67 VAL H . 16890 1 48 . 1 1 7 7 VAL HA H 1 3.979 0.40 . 1 . . . . 67 VAL HA . 16890 1 49 . 1 1 7 7 VAL HB H 1 2.114 0.02 . 1 . . . . 67 VAL HB . 16890 1 50 . 1 1 7 7 VAL HG11 H 1 0.974 0.02 . 1 . . . . 67 VAL MG1 . 16890 1 51 . 1 1 7 7 VAL HG12 H 1 0.974 0.02 . 1 . . . . 67 VAL MG1 . 16890 1 52 . 1 1 7 7 VAL HG13 H 1 0.974 0.02 . 1 . . . . 67 VAL MG1 . 16890 1 53 . 1 1 7 7 VAL HG21 H 1 0.974 0.02 . 1 . . . . 67 VAL MG2 . 16890 1 54 . 1 1 7 7 VAL HG22 H 1 0.974 0.02 . 1 . . . . 67 VAL MG2 . 16890 1 55 . 1 1 7 7 VAL HG23 H 1 0.974 0.02 . 1 . . . . 67 VAL MG2 . 16890 1 56 . 1 1 7 7 VAL C C 13 174.628 0.40 . 1 . . . . 67 VAL C . 16890 1 57 . 1 1 7 7 VAL CA C 13 63.68 0.40 . 1 . . . . 67 VAL CA . 16890 1 58 . 1 1 7 7 VAL CB C 13 31.86 0.40 . 1 . . . . 67 VAL CB . 16890 1 59 . 1 1 7 7 VAL N N 15 119.10 0.40 . 1 . . . . 67 VAL N . 16890 1 60 . 1 1 8 8 GLY H H 1 8.450 0.02 . 1 . . . . 68 GLY H . 16890 1 61 . 1 1 8 8 GLY HA2 H 1 3.973 0.40 . 1 . . . . 68 GLY HA2 . 16890 1 62 . 1 1 8 8 GLY HA3 H 1 3.973 0.40 . 1 . . . . 68 GLY HA3 . 16890 1 63 . 1 1 8 8 GLY C C 13 177.007 0.40 . 1 . . . . 68 GLY C . 16890 1 64 . 1 1 8 8 GLY CA C 13 46.05 0.40 . 1 . . . . 68 GLY CA . 16890 1 65 . 1 1 8 8 GLY N N 15 110.427 0.40 . 1 . . . . 68 GLY N . 16890 1 66 . 1 1 9 9 GLU H H 1 8.022 0.02 . 1 . . . . 69 GLU H . 16890 1 67 . 1 1 9 9 GLU HA H 1 4.133 0.40 . 1 . . . . 69 GLU HA . 16890 1 68 . 1 1 9 9 GLU HB2 H 1 2.087 0.02 . 1 . . . . 69 GLU HB2 . 16890 1 69 . 1 1 9 9 GLU HB3 H 1 2.087 0.02 . 1 . . . . 69 GLU HB3 . 16890 1 70 . 1 1 9 9 GLU HG2 H 1 2.350 0.02 . 1 . . . . 69 GLU HG2 . 16890 1 71 . 1 1 9 9 GLU HG3 H 1 2.350 0.02 . 1 . . . . 69 GLU HG3 . 16890 1 72 . 1 1 9 9 GLU C C 13 175.175 0.40 . 1 . . . . 69 GLU C . 16890 1 73 . 1 1 9 9 GLU CA C 13 58.07 0.40 . 1 . . . . 69 GLU CA . 16890 1 74 . 1 1 9 9 GLU CB C 13 29.52 0.40 . 1 . . . . 69 GLU CB . 16890 1 75 . 1 1 9 9 GLU N N 15 120.11 0.40 . 1 . . . . 69 GLU N . 16890 1 76 . 1 1 10 10 LEU H H 1 8.287 0.02 . 1 . . . . 70 LEU H . 16890 1 77 . 1 1 10 10 LEU HA H 1 4.085 0.40 . 1 . . . . 70 LEU HA . 16890 1 78 . 1 1 10 10 LEU HB2 H 1 1.586 0.02 . 1 . . . . 70 LEU HB2 . 16890 1 79 . 1 1 10 10 LEU HB3 H 1 1.584 0.02 . 1 . . . . 70 LEU HB3 . 16890 1 80 . 1 1 10 10 LEU HD11 H 1 0.880 0.02 . 1 . . . . 70 LEU MD1 . 16890 1 81 . 1 1 10 10 LEU HD12 H 1 0.880 0.02 . 1 . . . . 70 LEU MD1 . 16890 1 82 . 1 1 10 10 LEU HD13 H 1 0.880 0.02 . 1 . . . . 70 LEU MD1 . 16890 1 83 . 1 1 10 10 LEU HD21 H 1 0.880 0.02 . 1 . . . . 70 LEU MD2 . 16890 1 84 . 1 1 10 10 LEU HD22 H 1 0.880 0.02 . 1 . . . . 70 LEU MD2 . 16890 1 85 . 1 1 10 10 LEU HD23 H 1 0.880 0.02 . 1 . . . . 70 LEU MD2 . 16890 1 86 . 1 1 10 10 LEU HG H 1 1.500 0.02 . 1 . . . . 70 LEU HG . 16890 1 87 . 1 1 10 10 LEU C C 13 178.545 0.40 . 1 . . . . 70 LEU C . 16890 1 88 . 1 1 10 10 LEU CA C 13 57.96 0.40 . 1 . . . . 70 LEU CA . 16890 1 89 . 1 1 10 10 LEU CB C 13 41.53 0.40 . 1 . . . . 70 LEU CB . 16890 1 90 . 1 1 10 10 LEU N N 15 119.1 0.40 . 1 . . . . 70 LEU N . 16890 1 91 . 1 1 11 11 GLU H H 1 8.388 0.02 . 1 . . . . 71 GLU H . 16890 1 92 . 1 1 11 11 GLU HA H 1 3.984 0.40 . 1 . . . . 71 GLU HA . 16890 1 93 . 1 1 11 11 GLU HB2 H 1 2.172 0.02 . 1 . . . . 71 GLU HB2 . 16890 1 94 . 1 1 11 11 GLU HB3 H 1 2.172 0.02 . 1 . . . . 71 GLU HB3 . 16890 1 95 . 1 1 11 11 GLU HG2 H 1 2.227 0.02 . 1 . . . . 71 GLU HG2 . 16890 1 96 . 1 1 11 11 GLU HG3 H 1 2.227 0.02 . 1 . . . . 71 GLU HG3 . 16890 1 97 . 1 1 11 11 GLU C C 13 178.621 0.40 . 1 . . . . 71 GLU C . 16890 1 98 . 1 1 11 11 GLU CA C 13 59.13 0.40 . 1 . . . . 71 GLU CA . 16890 1 99 . 1 1 11 11 GLU CB C 13 29.12 0.40 . 1 . . . . 71 GLU CB . 16890 1 100 . 1 1 11 11 GLU N N 15 118.74 0.40 . 1 . . . . 71 GLU N . 16890 1 101 . 1 1 12 12 LYS H H 1 7.781 0.02 . 1 . . . . 72 LYS H . 16890 1 102 . 1 1 12 12 LYS HA H 1 4.147 0.40 . 1 . . . . 72 LYS HA . 16890 1 103 . 1 1 12 12 LYS HB2 H 1 1.884 0.02 . 1 . . . . 72 LYS HB2 . 16890 1 104 . 1 1 12 12 LYS HB3 H 1 1.884 0.02 . 1 . . . . 72 LYS HB3 . 16890 1 105 . 1 1 12 12 LYS HD2 H 1 1.590 0.02 . 1 . . . . 72 LYS HD2 . 16890 1 106 . 1 1 12 12 LYS HD3 H 1 1.590 0.02 . 1 . . . . 72 LYS HD3 . 16890 1 107 . 1 1 12 12 LYS HG2 H 1 1.466 0.02 . 1 . . . . 72 LYS HG2 . 16890 1 108 . 1 1 12 12 LYS HG3 H 1 1.466 0.02 . 1 . . . . 72 LYS HG3 . 16890 1 109 . 1 1 12 12 LYS C C 13 178.208 0.40 . 1 . . . . 72 LYS C . 16890 1 110 . 1 1 12 12 LYS CA C 13 58.40 0.40 . 1 . . . . 72 LYS CA . 16890 1 111 . 1 1 12 12 LYS CB C 13 31.99 0.40 . 1 . . . . 72 LYS CB . 16890 1 112 . 1 1 12 12 LYS N N 15 118.737 0.40 . 1 . . . . 72 LYS N . 16890 1 113 . 1 1 13 13 LYS H H 1 8.267 0.02 . 1 . . . . 73 LYS H . 16890 1 114 . 1 1 13 13 LYS HA H 1 4.156 0.40 . 1 . . . . 73 LYS HA . 16890 1 115 . 1 1 13 13 LYS HB2 H 1 1.918 0.02 . 1 . . . . 73 LYS HB2 . 16890 1 116 . 1 1 13 13 LYS HB3 H 1 1.918 0.02 . 1 . . . . 73 LYS HB3 . 16890 1 117 . 1 1 13 13 LYS HD2 H 1 1.718 0.02 . 1 . . . . 73 LYS HD2 . 16890 1 118 . 1 1 13 13 LYS HD3 H 1 1.718 0.02 . 1 . . . . 73 LYS HD3 . 16890 1 119 . 1 1 13 13 LYS HG2 H 1 1.492 0.02 . 1 . . . . 73 LYS HG2 . 16890 1 120 . 1 1 13 13 LYS HG3 H 1 1.492 0.02 . 1 . . . . 73 LYS HG3 . 16890 1 121 . 1 1 13 13 LYS C C 13 178.328 0.40 . 1 . . . . 73 LYS C . 16890 1 122 . 1 1 13 13 LYS CA C 13 58.17 0.40 . 1 . . . . 73 LYS CA . 16890 1 123 . 1 1 13 13 LYS CB C 13 31.64 0.40 . 1 . . . . 73 LYS CB . 16890 1 124 . 1 1 13 13 LYS N N 15 119.111 0.40 . 1 . . . . 73 LYS N . 16890 1 125 . 1 1 14 14 ALA H H 1 8.293 0.02 . 1 . . . . 74 ALA H . 16890 1 126 . 1 1 14 14 ALA HA H 1 4.059 0.40 . 1 . . . . 74 ALA HA . 16890 1 127 . 1 1 14 14 ALA HB1 H 1 1.430 0.02 . 1 . . . . 74 ALA MB . 16890 1 128 . 1 1 14 14 ALA HB2 H 1 1.430 0.02 . 1 . . . . 74 ALA MB . 16890 1 129 . 1 1 14 14 ALA HB3 H 1 1.430 0.02 . 1 . . . . 74 ALA MB . 16890 1 130 . 1 1 14 14 ALA C C 13 178.249 0.40 . 1 . . . . 74 ALA C . 16890 1 131 . 1 1 14 14 ALA CA C 13 54.38 0.40 . 1 . . . . 74 ALA CA . 16890 1 132 . 1 1 14 14 ALA CB C 13 17.70 0.40 . 1 . . . . 74 ALA CB . 16890 1 133 . 1 1 14 14 ALA N N 15 123.212 0.40 . 1 . . . . 74 ALA N . 16890 1 134 . 1 1 15 15 GLU H H 1 7.654 0.02 . 1 . . . . 75 GLU H . 16890 1 135 . 1 1 15 15 GLU HA H 1 3.978 0.40 . 1 . . . . 75 GLU HA . 16890 1 136 . 1 1 15 15 GLU HB2 H 1 2.132 0.02 . 1 . . . . 75 GLU HB2 . 16890 1 137 . 1 1 15 15 GLU HB3 H 1 2.131 0.02 . 1 . . . . 75 GLU HB3 . 16890 1 138 . 1 1 15 15 GLU HG2 H 1 2.380 0.02 . 1 . . . . 75 GLU HG2 . 16890 1 139 . 1 1 15 15 GLU HG3 H 1 2.380 0.02 . 1 . . . . 75 GLU HG3 . 16890 1 140 . 1 1 15 15 GLU C C 13 180.219 0.40 . 1 . . . . 75 GLU C . 16890 1 141 . 1 1 15 15 GLU CA C 13 58.83 0.40 . 1 . . . . 75 GLU CA . 16890 1 142 . 1 1 15 15 GLU CB C 13 28.94 0.40 . 1 . . . . 75 GLU CB . 16890 1 143 . 1 1 15 15 GLU N N 15 117.372 0.40 . 1 . . . . 75 GLU N . 16890 1 144 . 1 1 16 16 ALA H H 1 7.962 0.02 . 1 . . . . 76 ALA H . 16890 1 145 . 1 1 16 16 ALA HA H 1 4.216 0.40 . 1 . . . . 76 ALA HA . 16890 1 146 . 1 1 16 16 ALA HB1 H 1 1.439 0.02 . 1 . . . . 76 ALA MB . 16890 1 147 . 1 1 16 16 ALA HB2 H 1 1.439 0.02 . 1 . . . . 76 ALA MB . 16890 1 148 . 1 1 16 16 ALA HB3 H 1 1.439 0.02 . 1 . . . . 76 ALA MB . 16890 1 149 . 1 1 16 16 ALA C C 13 177.618 0.40 . 1 . . . . 76 ALA C . 16890 1 150 . 1 1 16 16 ALA CA C 13 54.28 0.40 . 1 . . . . 76 ALA CA . 16890 1 151 . 1 1 16 16 ALA CB C 13 18.15 0.40 . 1 . . . . 76 ALA CB . 16890 1 152 . 1 1 16 16 ALA N N 15 121.242 0.40 . 1 . . . . 76 ALA N . 16890 1 153 . 1 1 17 17 GLY H H 1 8.317 0.02 . 1 . . . . 77 GLY H . 16890 1 154 . 1 1 17 17 GLY HA2 H 1 3.929 0.40 . 1 . . . . 77 GLY HA2 . 16890 1 155 . 1 1 17 17 GLY HA3 H 1 3.929 0.40 . 1 . . . . 77 GLY HA3 . 16890 1 156 . 1 1 17 17 GLY C C 13 178.25 0.40 . 1 . . . . 77 GLY C . 16890 1 157 . 1 1 17 17 GLY CA C 13 45.35 0.40 . 1 . . . . 77 GLY CA . 16890 1 158 . 1 1 17 17 GLY N N 15 106.760 0.40 . 1 . . . . 77 GLY N . 16890 1 159 . 1 1 18 18 VAL H H 1 7.99 0.02 . 1 . . . . 78 VAL H . 16890 1 160 . 1 1 18 18 VAL HA H 1 3.929 0.40 . 1 . . . . 78 VAL HA . 16890 1 161 . 1 1 18 18 VAL HB H 1 2.147 0.02 . 1 . . . . 78 VAL HB . 16890 1 162 . 1 1 18 18 VAL HG11 H 1 0.988 0.02 . 1 . . . . 78 VAL MG1 . 16890 1 163 . 1 1 18 18 VAL HG12 H 1 0.988 0.02 . 1 . . . . 78 VAL MG1 . 16890 1 164 . 1 1 18 18 VAL HG13 H 1 0.988 0.02 . 1 . . . . 78 VAL MG1 . 16890 1 165 . 1 1 18 18 VAL HG21 H 1 0.988 0.02 . 1 . . . . 78 VAL MG2 . 16890 1 166 . 1 1 18 18 VAL HG22 H 1 0.988 0.02 . 1 . . . . 78 VAL MG2 . 16890 1 167 . 1 1 18 18 VAL HG23 H 1 0.988 0.02 . 1 . . . . 78 VAL MG2 . 16890 1 168 . 1 1 18 18 VAL C C 13 175.483 0.40 . 1 . . . . 78 VAL C . 16890 1 169 . 1 1 18 18 VAL CA C 13 64.88 0.40 . 1 . . . . 78 VAL CA . 16890 1 170 . 1 1 18 18 VAL CB C 13 31.78 0.40 . 1 . . . . 78 VAL CB . 16890 1 171 . 1 1 18 18 VAL N N 15 121.26 0.40 . 1 . . . . 78 VAL N . 16890 1 172 . 1 1 19 19 GLN H H 1 8.282 0.02 . 1 . . . . 79 GLN H . 16890 1 173 . 1 1 19 19 GLN HA H 1 4.112 0.40 . 1 . . . . 79 GLN HA . 16890 1 174 . 1 1 19 19 GLN HB2 H 1 2.132 0.02 . 1 . . . . 79 GLN HB2 . 16890 1 175 . 1 1 19 19 GLN HB3 H 1 2.132 0.02 . 1 . . . . 79 GLN HB3 . 16890 1 176 . 1 1 19 19 GLN HG2 H 1 2.388 0.02 . 1 . . . . 79 GLN HG2 . 16890 1 177 . 1 1 19 19 GLN HG3 H 1 2.388 0.02 . 1 . . . . 79 GLN HG3 . 16890 1 178 . 1 1 19 19 GLN C C 13 177.182 0.40 . 1 . . . . 79 GLN C . 16890 1 179 . 1 1 19 19 GLN CA C 13 58.18 0.40 . 1 . . . . 79 GLN CA . 16890 1 180 . 1 1 19 19 GLN CB C 13 28.15 0.40 . 1 . . . . 79 GLN CB . 16890 1 181 . 1 1 19 19 GLN N N 15 119.075 0.40 . 1 . . . . 79 GLN N . 16890 1 182 . 1 1 20 20 GLY H H 1 8.186 0.02 . 1 . . . . 80 GLY H . 16890 1 183 . 1 1 20 20 GLY HA2 H 1 3.917 0.40 . 1 . . . . 80 GLY HA2 . 16890 1 184 . 1 1 20 20 GLY HA3 H 1 3.917 0.40 . 1 . . . . 80 GLY HA3 . 16890 1 185 . 1 1 20 20 GLY C C 13 178.167 0.40 . 1 . . . . 80 GLY C . 16890 1 186 . 1 1 20 20 GLY CA C 13 46.64 0.40 . 1 . . . . 80 GLY CA . 16890 1 187 . 1 1 20 20 GLY N N 15 106.972 0.40 . 1 . . . . 80 GLY N . 16890 1 188 . 1 1 21 21 GLU H H 1 8.120 0.02 . 1 . . . . 81 GLU H . 16890 1 189 . 1 1 21 21 GLU HA H 1 4.106 0.40 . 1 . . . . 81 GLU HA . 16890 1 190 . 1 1 21 21 GLU HB2 H 1 2.090 0.02 . 1 . . . . 81 GLU HB2 . 16890 1 191 . 1 1 21 21 GLU HB3 H 1 2.079 0.02 . 1 . . . . 81 GLU HB3 . 16890 1 192 . 1 1 21 21 GLU HG2 H 1 2.315 0.02 . 1 . . . . 81 GLU HG2 . 16890 1 193 . 1 1 21 21 GLU HG3 H 1 2.315 0.02 . 1 . . . . 81 GLU HG3 . 16890 1 194 . 1 1 21 21 GLU C C 13 175.619 0.40 . 1 . . . . 81 GLU C . 16890 1 195 . 1 1 21 21 GLU CA C 13 59.14 0.40 . 1 . . . . 81 GLU CA . 16890 1 196 . 1 1 21 21 GLU CB C 13 29.18 0.40 . 1 . . . . 81 GLU CB . 16890 1 197 . 1 1 21 21 GLU N N 15 122.274 0.40 . 1 . . . . 81 GLU N . 16890 1 198 . 1 1 22 22 LEU H H 1 7.954 0.02 . 1 . . . . 82 LEU H . 16890 1 199 . 1 1 22 22 LEU HA H 1 4.071 0.40 . 1 . . . . 82 LEU HA . 16890 1 200 . 1 1 22 22 LEU HB2 H 1 1.750 0.02 . 1 . . . . 82 LEU HB2 . 16890 1 201 . 1 1 22 22 LEU HB3 H 1 1.658 0.02 . 1 . . . . 82 LEU HB3 . 16890 1 202 . 1 1 22 22 LEU HD11 H 1 0.865 0.02 . 1 . . . . 82 LEU MD1 . 16890 1 203 . 1 1 22 22 LEU HD12 H 1 0.865 0.02 . 1 . . . . 82 LEU MD1 . 16890 1 204 . 1 1 22 22 LEU HD13 H 1 0.865 0.02 . 1 . . . . 82 LEU MD1 . 16890 1 205 . 1 1 22 22 LEU HD21 H 1 0.861 0.02 . 1 . . . . 82 LEU MD2 . 16890 1 206 . 1 1 22 22 LEU HD22 H 1 0.861 0.02 . 1 . . . . 82 LEU MD2 . 16890 1 207 . 1 1 22 22 LEU HD23 H 1 0.861 0.02 . 1 . . . . 82 LEU MD2 . 16890 1 208 . 1 1 22 22 LEU HG H 1 1.658 0.02 . 1 . . . . 82 LEU HG . 16890 1 209 . 1 1 22 22 LEU C C 13 178.037 0.40 . 1 . . . . 82 LEU C . 16890 1 210 . 1 1 22 22 LEU CA C 13 57.86 0.40 . 1 . . . . 82 LEU CA . 16890 1 211 . 1 1 22 22 LEU CB C 13 41.61 0.40 . 1 . . . . 82 LEU CB . 16890 1 212 . 1 1 22 22 LEU N N 15 120.406 0.40 . 1 . . . . 82 LEU N . 16890 1 213 . 1 1 23 23 ALA H H 1 7.924 0.02 . 1 . . . . 83 ALA H . 16890 1 214 . 1 1 23 23 ALA HA H 1 3.939 0.40 . 1 . . . . 83 ALA HA . 16890 1 215 . 1 1 23 23 ALA HB1 H 1 1.501 0.02 . 1 . . . . 83 ALA MB . 16890 1 216 . 1 1 23 23 ALA HB2 H 1 1.501 0.02 . 1 . . . . 83 ALA MB . 16890 1 217 . 1 1 23 23 ALA HB3 H 1 1.501 0.02 . 1 . . . . 83 ALA MB . 16890 1 218 . 1 1 23 23 ALA C C 13 178.749 0.40 . 1 . . . . 83 ALA C . 16890 1 219 . 1 1 23 23 ALA CA C 13 54.96 0.40 . 1 . . . . 83 ALA CA . 16890 1 220 . 1 1 23 23 ALA CB C 13 17.77 0.40 . 1 . . . . 83 ALA CB . 16890 1 221 . 1 1 23 23 ALA N N 15 119.834 0.40 . 1 . . . . 83 ALA N . 16890 1 222 . 1 1 24 24 GLU H H 1 8.141 0.02 . 1 . . . . 84 GLU H . 16890 1 223 . 1 1 24 24 GLU HA H 1 4.015 0.40 . 1 . . . . 84 GLU HA . 16890 1 224 . 1 1 24 24 GLU HB2 H 1 2.127 0.02 . 1 . . . . 84 GLU HB2 . 16890 1 225 . 1 1 24 24 GLU HB3 H 1 2.126 0.02 . 1 . . . . 84 GLU HB3 . 16890 1 226 . 1 1 24 24 GLU HG2 H 1 1.981 0.02 . 1 . . . . 84 GLU HG2 . 16890 1 227 . 1 1 24 24 GLU HG3 H 1 1.981 0.02 . 1 . . . . 84 GLU HG3 . 16890 1 228 . 1 1 24 24 GLU C C 13 180.315 0.40 . 1 . . . . 84 GLU C . 16890 1 229 . 1 1 24 24 GLU CA C 13 58.77 0.40 . 1 . . . . 84 GLU CA . 16890 1 230 . 1 1 24 24 GLU CB C 13 29.30 0.40 . 1 . . . . 84 GLU CB . 16890 1 231 . 1 1 24 24 GLU N N 15 116.559 0.40 . 1 . . . . 84 GLU N . 16890 1 232 . 1 1 25 25 ILE H H 1 7.984 0.02 . 1 . . . . 85 ILE H . 16890 1 233 . 1 1 25 25 ILE HA H 1 3.717 0.40 . 1 . . . . 85 ILE HA . 16890 1 234 . 1 1 25 25 ILE HB H 1 1.904 0.02 . 1 . . . . 85 ILE HB . 16890 1 235 . 1 1 25 25 ILE HD11 H 1 0.877 0.02 . 1 . . . . 85 ILE MD . 16890 1 236 . 1 1 25 25 ILE HD12 H 1 0.877 0.02 . 1 . . . . 85 ILE MD . 16890 1 237 . 1 1 25 25 ILE HD13 H 1 0.877 0.02 . 1 . . . . 85 ILE MD . 16890 1 238 . 1 1 25 25 ILE HG12 H 1 1.269 0.02 . 1 . . . . 85 ILE HG12 . 16890 1 239 . 1 1 25 25 ILE HG13 H 1 1.271 0.02 . 1 . . . . 85 ILE HG13 . 16890 1 240 . 1 1 25 25 ILE HG21 H 1 0.875 0.02 . 1 . . . . 85 ILE MG . 16890 1 241 . 1 1 25 25 ILE HG22 H 1 0.875 0.02 . 1 . . . . 85 ILE MG . 16890 1 242 . 1 1 25 25 ILE HG23 H 1 0.875 0.02 . 1 . . . . 85 ILE MG . 16890 1 243 . 1 1 25 25 ILE C C 13 178.766 0.40 . 1 . . . . 85 ILE C . 16890 1 244 . 1 1 25 25 ILE CA C 13 65.12 0.40 . 1 . . . . 85 ILE CA . 16890 1 245 . 1 1 25 25 ILE CB C 13 37.51 0.40 . 1 . . . . 85 ILE CB . 16890 1 246 . 1 1 25 25 ILE N N 15 120.151 0.40 . 1 . . . . 85 ILE N . 16890 1 247 . 1 1 26 26 LYS H H 1 8.140 0.02 . 1 . . . . 86 LYS H . 16890 1 248 . 1 1 26 26 LYS HA H 1 3.908 0.40 . 1 . . . . 86 LYS HA . 16890 1 249 . 1 1 26 26 LYS HB2 H 1 1.902 0.02 . 1 . . . . 86 LYS HB2 . 16890 1 250 . 1 1 26 26 LYS HB3 H 1 1.902 0.02 . 1 . . . . 86 LYS HB3 . 16890 1 251 . 1 1 26 26 LYS HD2 H 1 1.696 0.02 . 1 . . . . 86 LYS HD2 . 16890 1 252 . 1 1 26 26 LYS HD3 H 1 1.696 0.02 . 1 . . . . 86 LYS HD3 . 16890 1 253 . 1 1 26 26 LYS HG2 H 1 1.525 0.02 . 1 . . . . 86 LYS HG2 . 16890 1 254 . 1 1 26 26 LYS HG3 H 1 1.525 0.02 . 1 . . . . 86 LYS HG3 . 16890 1 255 . 1 1 26 26 LYS C C 13 177.966 0.40 . 1 . . . . 86 LYS C . 16890 1 256 . 1 1 26 26 LYS CA C 13 60.01 0.40 . 1 . . . . 86 LYS CA . 16890 1 257 . 1 1 26 26 LYS CB C 13 32.06 0.40 . 1 . . . . 86 LYS CB . 16890 1 258 . 1 1 26 26 LYS N N 15 119.350 0.40 . 1 . . . . 86 LYS N . 16890 1 259 . 1 1 27 27 LYS H H 1 7.554 0.02 . 1 . . . . 87 LYS H . 16890 1 260 . 1 1 27 27 LYS HA H 1 4.055 0.40 . 1 . . . . 87 LYS HA . 16890 1 261 . 1 1 27 27 LYS HB2 H 1 1.740 0.02 . 1 . . . . 87 LYS HB2 . 16890 1 262 . 1 1 27 27 LYS HB3 H 1 1.740 0.02 . 1 . . . . 87 LYS HB3 . 16890 1 263 . 1 1 27 27 LYS HD2 H 1 1.667 0.02 . 1 . . . . 87 LYS HD2 . 16890 1 264 . 1 1 27 27 LYS HD3 H 1 1.665 0.02 . 1 . . . . 87 LYS HD3 . 16890 1 265 . 1 1 27 27 LYS HG2 H 1 1.463 0.02 . 1 . . . . 87 LYS HG2 . 16890 1 266 . 1 1 27 27 LYS HG3 H 1 1.463 0.02 . 1 . . . . 87 LYS HG3 . 16890 1 267 . 1 1 27 27 LYS CA C 13 59.77 0.40 . 1 . . . . 87 LYS CA . 16890 1 268 . 1 1 27 27 LYS CB C 13 32.12 0.40 . 1 . . . . 87 LYS CB . 16890 1 269 . 1 1 27 27 LYS N N 15 117.519 0.40 . 1 . . . . 87 LYS N . 16890 1 270 . 1 1 28 28 ILE H H 1 7.907 0.02 . 1 . . . . 88 ILE H . 16890 1 271 . 1 1 28 28 ILE HA H 1 3.708 0.40 . 1 . . . . 88 ILE HA . 16890 1 272 . 1 1 28 28 ILE HB H 1 2.016 0.02 . 1 . . . . 88 ILE HB . 16890 1 273 . 1 1 28 28 ILE HD11 H 1 0.883 0.02 . 1 . . . . 88 ILE MD . 16890 1 274 . 1 1 28 28 ILE HD12 H 1 0.883 0.02 . 1 . . . . 88 ILE MD . 16890 1 275 . 1 1 28 28 ILE HD13 H 1 0.883 0.02 . 1 . . . . 88 ILE MD . 16890 1 276 . 1 1 28 28 ILE HG12 H 1 1.136 0.02 . 1 . . . . 88 ILE HG12 . 16890 1 277 . 1 1 28 28 ILE HG13 H 1 1.123 0.02 . 1 . . . . 88 ILE HG13 . 16890 1 278 . 1 1 28 28 ILE HG21 H 1 0.883 0.02 . 1 . . . . 88 ILE MG . 16890 1 279 . 1 1 28 28 ILE HG22 H 1 0.883 0.02 . 1 . . . . 88 ILE MG . 16890 1 280 . 1 1 28 28 ILE HG23 H 1 0.883 0.02 . 1 . . . . 88 ILE MG . 16890 1 281 . 1 1 28 28 ILE C C 13 179.392 0.40 . 1 . . . . 88 ILE C . 16890 1 282 . 1 1 28 28 ILE CA C 13 65.03 0.40 . 1 . . . . 88 ILE CA . 16890 1 283 . 1 1 28 28 ILE CB C 13 37.81 0.40 . 1 . . . . 88 ILE CB . 16890 1 284 . 1 1 28 28 ILE N N 15 120.445 0.40 . 1 . . . . 88 ILE N . 16890 1 285 . 1 1 29 29 ALA H H 1 8.509 0.02 . 1 . . . . 89 ALA H . 16890 1 286 . 1 1 29 29 ALA HA H 1 4.052 0.40 . 1 . . . . 89 ALA HA . 16890 1 287 . 1 1 29 29 ALA HB1 H 1 1.468 0.02 . 1 . . . . 89 ALA MB . 16890 1 288 . 1 1 29 29 ALA HB2 H 1 1.468 0.02 . 1 . . . . 89 ALA MB . 16890 1 289 . 1 1 29 29 ALA HB3 H 1 1.468 0.02 . 1 . . . . 89 ALA MB . 16890 1 290 . 1 1 29 29 ALA C C 13 178.102 0.40 . 1 . . . . 89 ALA C . 16890 1 291 . 1 1 29 29 ALA CA C 13 55.18 0.40 . 1 . . . . 89 ALA CA . 16890 1 292 . 1 1 29 29 ALA CB C 13 17.41 0.40 . 1 . . . . 89 ALA CB . 16890 1 293 . 1 1 29 29 ALA N N 15 122.521 0.40 . 1 . . . . 89 ALA N . 16890 1 294 . 1 1 30 30 GLU H H 1 8.147 0.02 . 1 . . . . 90 GLU H . 16890 1 295 . 1 1 30 30 GLU HA H 1 4.027 0.40 . 1 . . . . 90 GLU HA . 16890 1 296 . 1 1 30 30 GLU HB2 H 1 2.045 0.02 . 1 . . . . 90 GLU HB2 . 16890 1 297 . 1 1 30 30 GLU HB3 H 1 2.045 0.02 . 1 . . . . 90 GLU HB3 . 16890 1 298 . 1 1 30 30 GLU HG2 H 1 2.229 0.02 . 1 . . . . 90 GLU HG2 . 16890 1 299 . 1 1 30 30 GLU HG3 H 1 2.226 0.02 . 1 . . . . 90 GLU HG3 . 16890 1 300 . 1 1 30 30 GLU C C 13 179.313 0.40 . 1 . . . . 90 GLU C . 16890 1 301 . 1 1 30 30 GLU CA C 13 58.28 0.40 . 1 . . . . 90 GLU CA . 16890 1 302 . 1 1 30 30 GLU CB C 13 29.52 0.40 . 1 . . . . 90 GLU CB . 16890 1 303 . 1 1 30 30 GLU N N 15 118.310 0.40 . 1 . . . . 90 GLU N . 16890 1 304 . 1 1 31 31 LYS H H 1 7.801 0.02 . 1 . . . . 91 LYS H . 16890 1 305 . 1 1 31 31 LYS HA H 1 4.190 0.40 . 1 . . . . 91 LYS HA . 16890 1 306 . 1 1 31 31 LYS HB2 H 1 1.815 0.02 . 1 . . . . 91 LYS HB2 . 16890 1 307 . 1 1 31 31 LYS HB3 H 1 1.732 0.02 . 1 . . . . 91 LYS HB3 . 16890 1 308 . 1 1 31 31 LYS HG2 H 1 1.541 0.02 . 1 . . . . 91 LYS HG2 . 16890 1 309 . 1 1 31 31 LYS HG3 H 1 1.541 0.02 . 1 . . . . 91 LYS HG3 . 16890 1 310 . 1 1 31 31 LYS C C 13 178.512 0.40 . 1 . . . . 91 LYS C . 16890 1 311 . 1 1 31 31 LYS CA C 13 58.37 0.40 . 1 . . . . 91 LYS CA . 16890 1 312 . 1 1 31 31 LYS CB C 13 31.86 0.40 . 1 . . . . 91 LYS CB . 16890 1 313 . 1 1 31 31 LYS N N 15 120.349 0.40 . 1 . . . . 91 LYS N . 16890 1 314 . 1 1 32 32 LYS H H 1 7.840 0.02 . 1 . . . . 92 LYS H . 16890 1 315 . 1 1 32 32 LYS HA H 1 4.164 0.40 . 1 . . . . 92 LYS HA . 16890 1 316 . 1 1 32 32 LYS HB2 H 1 1.923 0.02 . 1 . . . . 92 LYS HB2 . 16890 1 317 . 1 1 32 32 LYS HB3 H 1 1.923 0.02 . 1 . . . . 92 LYS HB3 . 16890 1 318 . 1 1 32 32 LYS HD2 H 1 1.694 0.02 . 1 . . . . 92 LYS HD2 . 16890 1 319 . 1 1 32 32 LYS HD3 H 1 1.694 0.02 . 1 . . . . 92 LYS HD3 . 16890 1 320 . 1 1 32 32 LYS HG2 H 1 1.490 0.02 . 1 . . . . 92 LYS HG2 . 16890 1 321 . 1 1 32 32 LYS HG3 H 1 1.490 0.02 . 1 . . . . 92 LYS HG3 . 16890 1 322 . 1 1 32 32 LYS C C 13 178.004 0.40 . 1 . . . . 92 LYS C . 16890 1 323 . 1 1 32 32 LYS CA C 13 59.25 0.40 . 1 . . . . 92 LYS CA . 16890 1 324 . 1 1 32 32 LYS CB C 13 31.52 0.40 . 1 . . . . 92 LYS CB . 16890 1 325 . 1 1 32 32 LYS N N 15 118.929 0.40 . 1 . . . . 92 LYS N . 16890 1 326 . 1 1 33 33 LYS H H 1 7.986 0.02 . 1 . . . . 93 LYS H . 16890 1 327 . 1 1 33 33 LYS HA H 1 4.155 0.40 . 1 . . . . 93 LYS HA . 16890 1 328 . 1 1 33 33 LYS HB2 H 1 1.918 0.02 . 1 . . . . 93 LYS HB2 . 16890 1 329 . 1 1 33 33 LYS HB3 H 1 1.918 0.02 . 1 . . . . 93 LYS HB3 . 16890 1 330 . 1 1 33 33 LYS HD2 H 1 1.645 0.02 . 1 . . . . 93 LYS HD2 . 16890 1 331 . 1 1 33 33 LYS HD3 H 1 1.665 0.02 . 1 . . . . 93 LYS HD3 . 16890 1 332 . 1 1 33 33 LYS HE2 H 1 2.949 0.02 . 1 . . . . 93 LYS HE2 . 16890 1 333 . 1 1 33 33 LYS HE3 H 1 2.949 0.02 . 1 . . . . 93 LYS HE3 . 16890 1 334 . 1 1 33 33 LYS HG2 H 1 1.484 0.02 . 1 . . . . 93 LYS HG2 . 16890 1 335 . 1 1 33 33 LYS HG3 H 1 1.507 0.02 . 1 . . . . 93 LYS HG3 . 16890 1 336 . 1 1 33 33 LYS C C 13 178.529 0.40 . 1 . . . . 93 LYS C . 16890 1 337 . 1 1 33 33 LYS CA C 13 58.22 0.40 . 1 . . . . 93 LYS CA . 16890 1 338 . 1 1 33 33 LYS CB C 13 32.13 0.40 . 1 . . . . 93 LYS CB . 16890 1 339 . 1 1 33 33 LYS N N 15 120.176 0.40 . 1 . . . . 93 LYS N . 16890 1 340 . 1 1 34 34 ASP H H 1 7.969 0.02 . 1 . . . . 94 ASP H . 16890 1 341 . 1 1 34 34 ASP HA H 1 4.414 0.40 . 1 . . . . 94 ASP HA . 16890 1 342 . 1 1 34 34 ASP HB2 H 1 2.829 0.02 . 1 . . . . 94 ASP HB2 . 16890 1 343 . 1 1 34 34 ASP HB3 H 1 2.829 0.02 . 1 . . . . 94 ASP HB3 . 16890 1 344 . 1 1 34 34 ASP C C 13 177.408 0.40 . 1 . . . . 94 ASP C . 16890 1 345 . 1 1 34 34 ASP CA C 13 56.60 0.40 . 1 . . . . 94 ASP CA . 16890 1 346 . 1 1 34 34 ASP CB C 13 40.94 0.40 . 1 . . . . 94 ASP CB . 16890 1 347 . 1 1 34 34 ASP N N 15 118.611 0.40 . 1 . . . . 94 ASP N . 16890 1 348 . 1 1 35 35 ASP H H 1 8.088 0.02 . 1 . . . . 95 ASP H . 16890 1 349 . 1 1 35 35 ASP HA H 1 4.418 0.40 . 1 . . . . 95 ASP HA . 16890 1 350 . 1 1 35 35 ASP HB2 H 1 2.812 0.02 . 1 . . . . 95 ASP HB2 . 16890 1 351 . 1 1 35 35 ASP HB3 H 1 2.631 0.02 . 1 . . . . 95 ASP HB3 . 16890 1 352 . 1 1 35 35 ASP C C 13 177.729 0.40 . 1 . . . . 95 ASP C . 16890 1 353 . 1 1 35 35 ASP CA C 13 56.60 0.40 . 1 . . . . 95 ASP CA . 16890 1 354 . 1 1 35 35 ASP CB C 13 40.61 0.40 . 1 . . . . 95 ASP CB . 16890 1 355 . 1 1 35 35 ASP N N 15 118.945 0.40 . 1 . . . . 95 ASP N . 16890 1 356 . 1 1 36 36 VAL H H 1 7.851 0.02 . 1 . . . . 96 VAL H . 16890 1 357 . 1 1 36 36 VAL HA H 1 3.662 0.40 . 1 . . . . 96 VAL HA . 16890 1 358 . 1 1 36 36 VAL HB H 1 2.192 0.02 . 1 . . . . 96 VAL HB . 16890 1 359 . 1 1 36 36 VAL HG11 H 1 1.036 0.02 . 1 . . . . 96 VAL MG1 . 16890 1 360 . 1 1 36 36 VAL HG12 H 1 1.036 0.02 . 1 . . . . 96 VAL MG1 . 16890 1 361 . 1 1 36 36 VAL HG13 H 1 1.036 0.02 . 1 . . . . 96 VAL MG1 . 16890 1 362 . 1 1 36 36 VAL HG21 H 1 0.908 0.02 . 1 . . . . 96 VAL MG2 . 16890 1 363 . 1 1 36 36 VAL HG22 H 1 0.908 0.02 . 1 . . . . 96 VAL MG2 . 16890 1 364 . 1 1 36 36 VAL HG23 H 1 0.908 0.02 . 1 . . . . 96 VAL MG2 . 16890 1 365 . 1 1 36 36 VAL C C 13 177.979 0.40 . 1 . . . . 96 VAL C . 16890 1 366 . 1 1 36 36 VAL CA C 13 65.72 0.40 . 1 . . . . 96 VAL CA . 16890 1 367 . 1 1 36 36 VAL CB C 13 31.40 0.40 . 1 . . . . 96 VAL CB . 16890 1 368 . 1 1 36 36 VAL N N 15 119.589 0.40 . 1 . . . . 96 VAL N . 16890 1 369 . 1 1 37 37 VAL H H 1 8.067 0.02 . 1 . . . . 97 VAL H . 16890 1 370 . 1 1 37 37 VAL HA H 1 3.601 0.40 . 1 . . . . 97 VAL HA . 16890 1 371 . 1 1 37 37 VAL HB H 1 2.169 0.02 . 1 . . . . 97 VAL HB . 16890 1 372 . 1 1 37 37 VAL HG11 H 1 0.968 0.02 . 1 . . . . 97 VAL MG1 . 16890 1 373 . 1 1 37 37 VAL HG12 H 1 0.968 0.02 . 1 . . . . 97 VAL MG1 . 16890 1 374 . 1 1 37 37 VAL HG13 H 1 0.968 0.02 . 1 . . . . 97 VAL MG1 . 16890 1 375 . 1 1 37 37 VAL HG21 H 1 0.908 0.02 . 1 . . . . 97 VAL MG2 . 16890 1 376 . 1 1 37 37 VAL HG22 H 1 0.908 0.02 . 1 . . . . 97 VAL MG2 . 16890 1 377 . 1 1 37 37 VAL HG23 H 1 0.908 0.02 . 1 . . . . 97 VAL MG2 . 16890 1 378 . 1 1 37 37 VAL C C 13 177.452 0.40 . 1 . . . . 97 VAL C . 16890 1 379 . 1 1 37 37 VAL CA C 13 66.46 0.40 . 1 . . . . 97 VAL CA . 16890 1 380 . 1 1 37 37 VAL CB C 13 31.38 0.40 . 1 . . . . 97 VAL CB . 16890 1 381 . 1 1 37 37 VAL N N 15 119.279 0.40 . 1 . . . . 97 VAL N . 16890 1 382 . 1 1 38 38 LYS H H 1 7.653 0.02 . 1 . . . . 98 LYS H . 16890 1 383 . 1 1 38 38 LYS HA H 1 4.125 0.40 . 1 . . . . 98 LYS HA . 16890 1 384 . 1 1 38 38 LYS HB2 H 1 1.912 0.02 . 1 . . . . 98 LYS HB2 . 16890 1 385 . 1 1 38 38 LYS HB3 H 1 1.912 0.02 . 1 . . . . 98 LYS HB3 . 16890 1 386 . 1 1 38 38 LYS HD2 H 1 1.701 0.02 . 1 . . . . 98 LYS HD2 . 16890 1 387 . 1 1 38 38 LYS HD3 H 1 1.701 0.02 . 1 . . . . 98 LYS HD3 . 16890 1 388 . 1 1 38 38 LYS HE2 H 1 2.936 0.02 . 1 . . . . 98 LYS HE2 . 16890 1 389 . 1 1 38 38 LYS HE3 H 1 2.936 0.02 . 1 . . . . 98 LYS HE3 . 16890 1 390 . 1 1 38 38 LYS HG2 H 1 1.532 0.02 . 1 . . . . 98 LYS HG2 . 16890 1 391 . 1 1 38 38 LYS HG3 H 1 1.532 0.02 . 1 . . . . 98 LYS HG3 . 16890 1 392 . 1 1 38 38 LYS C C 13 177.156 0.40 . 1 . . . . 98 LYS C . 16890 1 393 . 1 1 38 38 LYS CA C 13 59.71 0.40 . 1 . . . . 98 LYS CA . 16890 1 394 . 1 1 38 38 LYS CB C 13 32.13 0.40 . 1 . . . . 98 LYS CB . 16890 1 395 . 1 1 38 38 LYS N N 15 117.330 0.40 . 1 . . . . 98 LYS N . 16890 1 396 . 1 1 39 39 ILE H H 1 7.548 0.02 . 1 . . . . 99 ILE H . 16890 1 397 . 1 1 39 39 ILE HA H 1 3.875 0.40 . 1 . . . . 99 ILE HA . 16890 1 398 . 1 1 39 39 ILE HB H 1 2.018 0.02 . 1 . . . . 99 ILE HB . 16890 1 399 . 1 1 39 39 ILE HD11 H 1 0.845 0.02 . 1 . . . . 99 ILE MD . 16890 1 400 . 1 1 39 39 ILE HD12 H 1 0.845 0.02 . 1 . . . . 99 ILE MD . 16890 1 401 . 1 1 39 39 ILE HD13 H 1 0.845 0.02 . 1 . . . . 99 ILE MD . 16890 1 402 . 1 1 39 39 ILE HG12 H 1 1.467 0.02 . 1 . . . . 99 ILE HG12 . 16890 1 403 . 1 1 39 39 ILE HG13 H 1 1.467 0.02 . 1 . . . . 99 ILE HG13 . 16890 1 404 . 1 1 39 39 ILE HG21 H 1 0.845 0.02 . 1 . . . . 99 ILE MG . 16890 1 405 . 1 1 39 39 ILE HG22 H 1 0.845 0.02 . 1 . . . . 99 ILE MG . 16890 1 406 . 1 1 39 39 ILE HG23 H 1 0.845 0.02 . 1 . . . . 99 ILE MG . 16890 1 407 . 1 1 39 39 ILE C C 13 178.272 0.40 . 1 . . . . 99 ILE C . 16890 1 408 . 1 1 39 39 ILE CA C 13 63.61 0.40 . 1 . . . . 99 ILE CA . 16890 1 409 . 1 1 39 39 ILE CB C 13 38.06 0.40 . 1 . . . . 99 ILE CB . 16890 1 410 . 1 1 39 39 ILE N N 15 117.520 0.40 . 1 . . . . 99 ILE N . 16890 1 411 . 1 1 40 40 LEU H H 1 8.088 0.02 . 1 . . . . 100 LEU H . 16890 1 412 . 1 1 40 40 LEU HA H 1 4.131 0.40 . 1 . . . . 100 LEU HA . 16890 1 413 . 1 1 40 40 LEU HB2 H 1 1.685 0.02 . 1 . . . . 100 LEU HB2 . 16890 1 414 . 1 1 40 40 LEU HB3 H 1 1.685 0.02 . 1 . . . . 100 LEU HB3 . 16890 1 415 . 1 1 40 40 LEU HD11 H 1 0.823 0.02 . 1 . . . . 100 LEU MD1 . 16890 1 416 . 1 1 40 40 LEU HD12 H 1 0.823 0.02 . 1 . . . . 100 LEU MD1 . 16890 1 417 . 1 1 40 40 LEU HD13 H 1 0.823 0.02 . 1 . . . . 100 LEU MD1 . 16890 1 418 . 1 1 40 40 LEU HD21 H 1 0.823 0.02 . 1 . . . . 100 LEU MD2 . 16890 1 419 . 1 1 40 40 LEU HD22 H 1 0.823 0.02 . 1 . . . . 100 LEU MD2 . 16890 1 420 . 1 1 40 40 LEU HD23 H 1 0.823 0.02 . 1 . . . . 100 LEU MD2 . 16890 1 421 . 1 1 40 40 LEU HG H 1 1.685 0.02 . 1 . . . . 100 LEU HG . 16890 1 422 . 1 1 40 40 LEU C C 13 178.196 0.40 . 1 . . . . 100 LEU C . 16890 1 423 . 1 1 40 40 LEU CA C 13 57.33 0.40 . 1 . . . . 100 LEU CA . 16890 1 424 . 1 1 40 40 LEU CB C 13 42.19 0.40 . 1 . . . . 100 LEU CB . 16890 1 425 . 1 1 40 40 LEU N N 15 120.351 0.40 . 1 . . . . 100 LEU N . 16890 1 426 . 1 1 41 41 ILE H H 1 8.073 0.02 . 1 . . . . 101 ILE H . 16890 1 427 . 1 1 41 41 ILE HA H 1 4.111 0.40 . 1 . . . . 101 ILE HA . 16890 1 428 . 1 1 41 41 ILE HB H 1 2.014 0.02 . 1 . . . . 101 ILE HB . 16890 1 429 . 1 1 41 41 ILE HD11 H 1 0.906 0.02 . 1 . . . . 101 ILE MD . 16890 1 430 . 1 1 41 41 ILE HD12 H 1 0.906 0.02 . 1 . . . . 101 ILE MD . 16890 1 431 . 1 1 41 41 ILE HD13 H 1 0.906 0.02 . 1 . . . . 101 ILE MD . 16890 1 432 . 1 1 41 41 ILE HG12 H 1 1.428 0.02 . 1 . . . . 101 ILE HG12 . 16890 1 433 . 1 1 41 41 ILE HG13 H 1 1.428 0.02 . 1 . . . . 101 ILE HG13 . 16890 1 434 . 1 1 41 41 ILE HG21 H 1 0.904 0.02 . 1 . . . . 101 ILE MG . 16890 1 435 . 1 1 41 41 ILE HG22 H 1 0.904 0.02 . 1 . . . . 101 ILE MG . 16890 1 436 . 1 1 41 41 ILE HG23 H 1 0.904 0.02 . 1 . . . . 101 ILE MG . 16890 1 437 . 1 1 41 41 ILE C C 13 179.084 0.40 . 1 . . . . 101 ILE C . 16890 1 438 . 1 1 41 41 ILE CA C 13 62.77 0.40 . 1 . . . . 101 ILE CA . 16890 1 439 . 1 1 41 41 ILE CB C 13 38.45 0.40 . 1 . . . . 101 ILE CB . 16890 1 440 . 1 1 41 41 ILE N N 15 116.433 0.40 . 1 . . . . 101 ILE N . 16890 1 441 . 1 1 42 42 GLU H H 1 7.839 0.02 . 1 . . . . 102 GLU H . 16890 1 442 . 1 1 42 42 GLU HA H 1 4.369 0.40 . 1 . . . . 102 GLU HA . 16890 1 443 . 1 1 42 42 GLU HB2 H 1 2.119 0.02 . 1 . . . . 102 GLU HB2 . 16890 1 444 . 1 1 42 42 GLU HB3 H 1 2.119 0.02 . 1 . . . . 102 GLU HB3 . 16890 1 445 . 1 1 42 42 GLU HG2 H 1 2.312 0.02 . 1 . . . . 102 GLU HG2 . 16890 1 446 . 1 1 42 42 GLU HG3 H 1 2.308 0.02 . 1 . . . . 102 GLU HG3 . 16890 1 447 . 1 1 42 42 GLU C C 13 176.895 0.40 . 1 . . . . 102 GLU C . 16890 1 448 . 1 1 42 42 GLU CA C 13 56.84 0.40 . 1 . . . . 102 GLU CA . 16890 1 449 . 1 1 42 42 GLU CB C 13 29.80 0.40 . 1 . . . . 102 GLU CB . 16890 1 450 . 1 1 42 42 GLU N N 15 120.764 0.40 . 1 . . . . 102 GLU N . 16890 1 451 . 1 1 43 43 THR H H 1 7.529 0.02 . 1 . . . . 103 THR H . 16890 1 452 . 1 1 43 43 THR HA H 1 4.281 0.40 . 1 . . . . 103 THR HA . 16890 1 453 . 1 1 43 43 THR HB H 1 4.148 0.02 . 1 . . . . 103 THR HB . 16890 1 454 . 1 1 43 43 THR HG1 H 1 4.753 0.02 . 1 . . . . 103 THR HG1 . 16890 1 455 . 1 1 43 43 THR HG21 H 1 1.206 0.02 . 1 . . . . 103 THR MG . 16890 1 456 . 1 1 43 43 THR HG22 H 1 1.206 0.02 . 1 . . . . 103 THR MG . 16890 1 457 . 1 1 43 43 THR HG23 H 1 1.206 0.02 . 1 . . . . 103 THR MG . 16890 1 458 . 1 1 43 43 THR C C 13 176.14 0.40 . 1 . . . . 103 THR C . 16890 1 459 . 1 1 43 43 THR CA C 13 63.77 0.40 . 1 . . . . 103 THR CA . 16890 1 460 . 1 1 43 43 THR CB C 13 70.96 0.40 . 1 . . . . 103 THR CB . 16890 1 461 . 1 1 43 43 THR N N 15 119.309 0.40 . 1 . . . . 103 THR N . 16890 1 stop_ save_