data_16892 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16892 _Entry.Title ; NS2 [60-99] ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-04-22 _Entry.Accession_date 2010-04-22 _Entry.Last_release_date 2011-05-19 _Entry.Original_release_date 2011-05-19 _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 'Solution structure of Hepatitis C Virus NS2 protein segment 60-99' _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 Roland Montserret . . . 16892 2 Ralf Bartenschlager . . . 16892 3 Francois Penin . . . 16892 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' . 16892 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Hepatitis C Virus' . 16892 'membrane protein' . 16892 'NS2 domain' . 16892 'Viral protein' . 16892 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16892 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 297 16892 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-05-19 2010-04-22 original author . 16892 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15579 'HCV NS2 [1-27]' 16892 BMRB 16886 'HCV NS2 [27-59]' 16892 PDB 2JY0 . 16892 PDB 2KWT . 16892 PDB 2KWZ 'BMRB Entry Tracking System' 16892 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 16892 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21187906 _Citation.Full_citation . _Citation.Title 'Structural and functional studies of nonstructural protein 2 of the hepatitis C virus reveal its key role as organizer of virion assembly.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS Pathog.' _Citation.Journal_name_full 'PLoS pathogens' _Citation.Journal_volume 6 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 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 Vlastimil Jirasko . . . 16892 1 2 Roland Montserret . . . 16892 1 3 'Ji Young' Lee . . . 16892 1 4 Jerome Gouttenoire . . . 16892 1 5 Darius Moradpour . . . 16892 1 6 Francois Penin . . . 16892 1 7 Ralf Bartenschlager . . . 16892 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Hepatitis C Virus' 16892 1 'membrane protein' 16892 1 'NS2 domain' 16892 1 'viral protein' 16892 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16892 _Assembly.ID 1 _Assembly.Name NS2[60-99] _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 NS2[60-99] 1 $NS2_60-99 A . yes native no no . . . 16892 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NS2_60-99 _Entity.Sf_category entity _Entity.Sf_framecode NS2_60-99 _Entity.Entry_ID 16892 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NS2[60-99] _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 ; GRDAVILLTCAIHPELIFTI TKILLAILGPLMVLQAGITK ; _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 40 _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 4275.335 _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 2KWZ . "Solution Structure Of Ns2 [60-99]" . . . . . 100.00 40 100.00 100.00 3.34e-17 . . . . 16892 1 2 no EMBL CAB46677 . "polyprotein [Hepatitis C virus subtype 1b]" . . . . . 100.00 3010 100.00 100.00 4.23e-16 . . . . 16892 1 3 no EMBL CAB46911 . "non-structural polyprotein [Hepatitis C virus]" . . . . . 100.00 2201 100.00 100.00 5.90e-16 . . . . 16892 1 4 no EMBL CAB46915 . "non-structural polyprotein [Hepatitis C virus]" . . . . . 100.00 2201 100.00 100.00 5.90e-16 . . . . 16892 1 5 no EMBL CAB53095 . "polyprotein [Hepatitis C virus subtype 1b]" . . . . . 100.00 3010 100.00 100.00 4.23e-16 . . . . 16892 1 6 no GB ABV46075 . "polyprotein [Hepatitis C virus subtype 1b]" . . . . . 100.00 3010 97.50 100.00 5.48e-16 . . . . 16892 1 7 no GB ABV46118 . "polyprotein [Hepatitis C virus subtype 1b]" . . . . . 100.00 3010 97.50 100.00 6.33e-16 . . . . 16892 1 8 no GB ABV46121 . "polyprotein [Hepatitis C virus subtype 1b]" . . . . . 100.00 3010 97.50 100.00 5.48e-16 . . . . 16892 1 9 no GB ABV46124 . "polyprotein [Hepatitis C virus subtype 1b]" . . . . . 100.00 3010 97.50 100.00 5.91e-16 . . . . 16892 1 10 no GB ABV46226 . "polyprotein [Hepatitis C virus subtype 1b]" . . . . . 100.00 3010 97.50 100.00 5.22e-16 . . . . 16892 1 11 no SP Q9WMX2 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " . . . . . 100.00 3010 100.00 100.00 4.23e-16 . . . . 16892 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 60 GLY . 16892 1 2 61 ARG . 16892 1 3 62 ASP . 16892 1 4 63 ALA . 16892 1 5 64 VAL . 16892 1 6 65 ILE . 16892 1 7 66 LEU . 16892 1 8 67 LEU . 16892 1 9 68 THR . 16892 1 10 69 CYS . 16892 1 11 70 ALA . 16892 1 12 71 ILE . 16892 1 13 72 HIS . 16892 1 14 73 PRO . 16892 1 15 74 GLU . 16892 1 16 75 LEU . 16892 1 17 76 ILE . 16892 1 18 77 PHE . 16892 1 19 78 THR . 16892 1 20 79 ILE . 16892 1 21 80 THR . 16892 1 22 81 LYS . 16892 1 23 82 ILE . 16892 1 24 83 LEU . 16892 1 25 84 LEU . 16892 1 26 85 ALA . 16892 1 27 86 ILE . 16892 1 28 87 LEU . 16892 1 29 88 GLY . 16892 1 30 89 PRO . 16892 1 31 90 LEU . 16892 1 32 91 MET . 16892 1 33 92 VAL . 16892 1 34 93 LEU . 16892 1 35 94 GLN . 16892 1 36 95 ALA . 16892 1 37 96 GLY . 16892 1 38 97 ILE . 16892 1 39 98 THR . 16892 1 40 99 LYS . 16892 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 . GLY 1 1 16892 1 . ARG 2 2 16892 1 . ASP 3 3 16892 1 . ALA 4 4 16892 1 . VAL 5 5 16892 1 . ILE 6 6 16892 1 . LEU 7 7 16892 1 . LEU 8 8 16892 1 . THR 9 9 16892 1 . CYS 10 10 16892 1 . ALA 11 11 16892 1 . ILE 12 12 16892 1 . HIS 13 13 16892 1 . PRO 14 14 16892 1 . GLU 15 15 16892 1 . LEU 16 16 16892 1 . ILE 17 17 16892 1 . PHE 18 18 16892 1 . THR 19 19 16892 1 . ILE 20 20 16892 1 . THR 21 21 16892 1 . LYS 22 22 16892 1 . ILE 23 23 16892 1 . LEU 24 24 16892 1 . LEU 25 25 16892 1 . ALA 26 26 16892 1 . ILE 27 27 16892 1 . LEU 28 28 16892 1 . GLY 29 29 16892 1 . PRO 30 30 16892 1 . LEU 31 31 16892 1 . MET 32 32 16892 1 . VAL 33 33 16892 1 . LEU 34 34 16892 1 . GLN 35 35 16892 1 . ALA 36 36 16892 1 . GLY 37 37 16892 1 . ILE 38 38 16892 1 . THR 39 39 16892 1 . LYS 40 40 16892 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 16892 _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 $NS2_60-99 . 11103 virus . 'Hepatitis C Virus' 'Hepatitis C Virus' . . virus . Hepacivirus 'Hepatitis C Virus' . . . . . . . . . . . . . . . . . . . . . 16892 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 16892 _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 $NS2_60-99 . 'chemical synthesis' 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16892 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16892 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'mM solution of TMS3 in 50% v/v Trifluoroethanol/water' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 NS2[60-99] 'natural abundance' . . 1 $NS2_60-99 . . 0.4 . . mM . . . . 16892 1 2 TFE [U-2H] . . . . . . 50 . . '% v/v' . . . . 16892 1 3 H2O 'natural abundance' . . . . . . 50 . . '% v/v' . . . . 16892 1 4 DSS 'natural abundance' . . . . . . 0.2 . . uM . . . . 16892 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 16892 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 . pH 16892 1 pressure 1 . atm 16892 1 temperature 298 . K 16892 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16892 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16892 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16892 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16892 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16892 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16892 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16892 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version 2.24 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16892 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16892 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16892 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 16892 _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 . 500 . . . 16892 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 16892 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16892 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16892 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16892 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 16892 _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 . . . . . . . . . 16892 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 16892 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 16892 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 16892 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 GLY HA2 H 1 4.03 0.01 . 2 . . . . 60 GLY HA2 . 16892 1 2 . 1 1 1 1 GLY HA3 H 1 4.00 0.01 . 2 . . . . 60 GLY HA3 . 16892 1 3 . 1 1 2 2 ARG H H 1 8.81 0.01 . 1 . . . . 61 ARG H . 16892 1 4 . 1 1 2 2 ARG HA H 1 4.25 0.01 . 1 . . . . 61 ARG HA . 16892 1 5 . 1 1 2 2 ARG HB2 H 1 1.91 0.01 . 1 . . . . 61 ARG HB2 . 16892 1 6 . 1 1 2 2 ARG HB3 H 1 1.91 0.01 . 1 . . . . 61 ARG HB3 . 16892 1 7 . 1 1 2 2 ARG HD2 H 1 3.24 0.01 . 1 . . . . 61 ARG HD2 . 16892 1 8 . 1 1 2 2 ARG HD3 H 1 3.24 0.01 . 1 . . . . 61 ARG HD3 . 16892 1 9 . 1 1 2 2 ARG HE H 1 7.14 0.01 . 1 . . . . 61 ARG HE . 16892 1 10 . 1 1 2 2 ARG HG2 H 1 1.75 0.01 . 1 . . . . 61 ARG HG2 . 16892 1 11 . 1 1 2 2 ARG HG3 H 1 1.75 0.01 . 1 . . . . 61 ARG HG3 . 16892 1 12 . 1 1 3 3 ASP H H 1 8.54 0.01 . 1 . . . . 62 ASP H . 16892 1 13 . 1 1 3 3 ASP HA H 1 4.49 0.01 . 1 . . . . 62 ASP HA . 16892 1 14 . 1 1 3 3 ASP HB2 H 1 2.86 0.01 . 1 . . . . 62 ASP HB2 . 16892 1 15 . 1 1 3 3 ASP HB3 H 1 2.86 0.01 . 1 . . . . 62 ASP HB3 . 16892 1 16 . 1 1 4 4 ALA H H 1 7.94 0.01 . 1 . . . . 63 ALA H . 16892 1 17 . 1 1 4 4 ALA HA H 1 4.14 0.01 . 1 . . . . 63 ALA HA . 16892 1 18 . 1 1 4 4 ALA HB1 H 1 1.54 0.01 . 1 . . . . 63 ALA MB . 16892 1 19 . 1 1 4 4 ALA HB2 H 1 1.54 0.01 . 1 . . . . 63 ALA MB . 16892 1 20 . 1 1 4 4 ALA HB3 H 1 1.54 0.01 . 1 . . . . 63 ALA MB . 16892 1 21 . 1 1 5 5 VAL H H 1 7.52 0.01 . 1 . . . . 64 VAL H . 16892 1 22 . 1 1 5 5 VAL HA H 1 3.78 0.01 . 1 . . . . 64 VAL HA . 16892 1 23 . 1 1 5 5 VAL HB H 1 2.24 0.01 . 1 . . . . 64 VAL HB . 16892 1 24 . 1 1 5 5 VAL HG11 H 1 1.09 0.01 . 2 . . . . 64 VAL MG1 . 16892 1 25 . 1 1 5 5 VAL HG12 H 1 1.09 0.01 . 2 . . . . 64 VAL MG1 . 16892 1 26 . 1 1 5 5 VAL HG13 H 1 1.09 0.01 . 2 . . . . 64 VAL MG1 . 16892 1 27 . 1 1 5 5 VAL HG21 H 1 1.01 0.01 . 2 . . . . 64 VAL MG2 . 16892 1 28 . 1 1 5 5 VAL HG22 H 1 1.01 0.01 . 2 . . . . 64 VAL MG2 . 16892 1 29 . 1 1 5 5 VAL HG23 H 1 1.01 0.01 . 2 . . . . 64 VAL MG2 . 16892 1 30 . 1 1 6 6 ILE H H 1 7.78 0.01 . 1 . . . . 65 ILE H . 16892 1 31 . 1 1 6 6 ILE HA H 1 3.76 0.01 . 1 . . . . 65 ILE HA . 16892 1 32 . 1 1 6 6 ILE HB H 1 2.04 0.01 . 1 . . . . 65 ILE HB . 16892 1 33 . 1 1 6 6 ILE HD11 H 1 0.89 0.01 . 1 . . . . 65 ILE MD . 16892 1 34 . 1 1 6 6 ILE HD12 H 1 0.89 0.01 . 1 . . . . 65 ILE MD . 16892 1 35 . 1 1 6 6 ILE HD13 H 1 0.89 0.01 . 1 . . . . 65 ILE MD . 16892 1 36 . 1 1 6 6 ILE HG12 H 1 1.69 0.01 . 2 . . . . 65 ILE HG12 . 16892 1 37 . 1 1 6 6 ILE HG13 H 1 1.23 0.01 . 2 . . . . 65 ILE HG13 . 16892 1 38 . 1 1 6 6 ILE HG21 H 1 0.96 0.01 . 1 . . . . 65 ILE MG . 16892 1 39 . 1 1 6 6 ILE HG22 H 1 0.96 0.01 . 1 . . . . 65 ILE MG . 16892 1 40 . 1 1 6 6 ILE HG23 H 1 0.96 0.01 . 1 . . . . 65 ILE MG . 16892 1 41 . 1 1 7 7 LEU H H 1 7.83 0.01 . 1 . . . . 66 LEU H . 16892 1 42 . 1 1 7 7 LEU HA H 1 4.10 0.01 . 1 . . . . 66 LEU HA . 16892 1 43 . 1 1 7 7 LEU HB2 H 1 1.86 0.01 . 2 . . . . 66 LEU HB2 . 16892 1 44 . 1 1 7 7 LEU HD11 H 1 1.00 0.01 . 1 . . . . 66 LEU MD1 . 16892 1 45 . 1 1 7 7 LEU HD12 H 1 1.00 0.01 . 1 . . . . 66 LEU MD1 . 16892 1 46 . 1 1 7 7 LEU HD13 H 1 1.00 0.01 . 1 . . . . 66 LEU MD1 . 16892 1 47 . 1 1 7 7 LEU HD21 H 1 1.00 0.01 . 1 . . . . 66 LEU MD2 . 16892 1 48 . 1 1 7 7 LEU HD22 H 1 1.00 0.01 . 1 . . . . 66 LEU MD2 . 16892 1 49 . 1 1 7 7 LEU HD23 H 1 1.00 0.01 . 1 . . . . 66 LEU MD2 . 16892 1 50 . 1 1 8 8 LEU H H 1 8.33 0.01 . 1 . . . . 67 LEU H . 16892 1 51 . 1 1 8 8 LEU HA H 1 4.16 0.01 . 1 . . . . 67 LEU HA . 16892 1 52 . 1 1 8 8 LEU HB2 H 1 1.87 0.01 . 2 . . . . 67 LEU HB2 . 16892 1 53 . 1 1 8 8 LEU HB3 H 1 1.69 0.01 . 2 . . . . 67 LEU HB3 . 16892 1 54 . 1 1 9 9 THR H H 1 8.03 0.01 . 1 . . . . 68 THR H . 16892 1 55 . 1 1 9 9 THR HA H 1 4.03 0.01 . 1 . . . . 68 THR HA . 16892 1 56 . 1 1 9 9 THR HB H 1 4.46 0.01 . 1 . . . . 68 THR HB . 16892 1 57 . 1 1 9 9 THR HG21 H 1 1.34 0.01 . 1 . . . . 68 THR MG . 16892 1 58 . 1 1 9 9 THR HG22 H 1 1.34 0.01 . 1 . . . . 68 THR MG . 16892 1 59 . 1 1 9 9 THR HG23 H 1 1.34 0.01 . 1 . . . . 68 THR MG . 16892 1 60 . 1 1 10 10 CYS H H 1 8.20 0.01 . 1 . . . . 69 CYS H . 16892 1 61 . 1 1 10 10 CYS HA H 1 4.28 0.01 . 1 . . . . 69 CYS HA . 16892 1 62 . 1 1 10 10 CYS HB2 H 1 3.18 0.01 . 2 . . . . 69 CYS HB2 . 16892 1 63 . 1 1 10 10 CYS HB3 H 1 2.89 0.01 . 2 . . . . 69 CYS HB3 . 16892 1 64 . 1 1 11 11 ALA H H 1 8.07 0.01 . 1 . . . . 70 ALA H . 16892 1 65 . 1 1 11 11 ALA HA H 1 4.29 0.01 . 1 . . . . 70 ALA HA . 16892 1 66 . 1 1 11 11 ALA HB1 H 1 1.56 0.01 . 1 . . . . 70 ALA MB . 16892 1 67 . 1 1 11 11 ALA HB2 H 1 1.56 0.01 . 1 . . . . 70 ALA MB . 16892 1 68 . 1 1 11 11 ALA HB3 H 1 1.56 0.01 . 1 . . . . 70 ALA MB . 16892 1 69 . 1 1 12 12 ILE H H 1 7.87 0.01 . 1 . . . . 71 ILE H . 16892 1 70 . 1 1 12 12 ILE HA H 1 4.15 0.01 . 1 . . . . 71 ILE HA . 16892 1 71 . 1 1 12 12 ILE HB H 1 1.95 0.01 . 1 . . . . 71 ILE HB . 16892 1 72 . 1 1 12 12 ILE HD11 H 1 0.84 0.01 . 1 . . . . 71 ILE MD . 16892 1 73 . 1 1 12 12 ILE HD12 H 1 0.84 0.01 . 1 . . . . 71 ILE MD . 16892 1 74 . 1 1 12 12 ILE HD13 H 1 0.84 0.01 . 1 . . . . 71 ILE MD . 16892 1 75 . 1 1 13 13 HIS H H 1 8.09 0.01 . 1 . . . . 72 HIS H . 16892 1 76 . 1 1 13 13 HIS HA H 1 5.06 0.01 . 1 . . . . 72 HIS HA . 16892 1 77 . 1 1 13 13 HIS HB2 H 1 3.45 0.01 . 2 . . . . 72 HIS HB2 . 16892 1 78 . 1 1 13 13 HIS HB3 H 1 3.35 0.01 . 2 . . . . 72 HIS HB3 . 16892 1 79 . 1 1 14 14 PRO HA H 1 4.37 0.01 . 1 . . . . 73 PRO HA . 16892 1 80 . 1 1 14 14 PRO HB2 H 1 2.37 0.01 . 1 . . . . 73 PRO HB2 . 16892 1 81 . 1 1 14 14 PRO HB3 H 1 2.37 0.01 . 1 . . . . 73 PRO HB3 . 16892 1 82 . 1 1 14 14 PRO HD2 H 1 3.79 0.01 . 2 . . . . 73 PRO HD2 . 16892 1 83 . 1 1 14 14 PRO HD3 H 1 3.66 0.01 . 2 . . . . 73 PRO HD3 . 16892 1 84 . 1 1 14 14 PRO HG2 H 1 2.09 0.01 . 1 . . . . 73 PRO HG2 . 16892 1 85 . 1 1 14 14 PRO HG3 H 1 2.09 0.01 . 1 . . . . 73 PRO HG3 . 16892 1 86 . 1 1 15 15 GLU H H 1 8.48 0.01 . 1 . . . . 74 GLU H . 16892 1 87 . 1 1 15 15 GLU HA H 1 4.22 0.01 . 1 . . . . 74 GLU HA . 16892 1 88 . 1 1 15 15 GLU HB2 H 1 2.22 0.01 . 2 . . . . 74 GLU HB2 . 16892 1 89 . 1 1 15 15 GLU HB3 H 1 2.22 0.01 . 2 . . . . 74 GLU HB3 . 16892 1 90 . 1 1 15 15 GLU HG2 H 1 2.59 0.01 . 2 . . . . 74 GLU HG2 . 16892 1 91 . 1 1 15 15 GLU HG3 H 1 2.59 0.01 . 2 . . . . 74 GLU HG3 . 16892 1 92 . 1 1 16 16 LEU H H 1 8.22 0.01 . 1 . . . . 75 LEU H . 16892 1 93 . 1 1 16 16 LEU HA H 1 4.27 0.01 . 1 . . . . 75 LEU HA . 16892 1 94 . 1 1 16 16 LEU HB2 H 1 1.87 0.01 . 1 . . . . 75 LEU HB2 . 16892 1 95 . 1 1 16 16 LEU HB3 H 1 1.87 0.01 . 1 . . . . 75 LEU HB3 . 16892 1 96 . 1 1 16 16 LEU HD11 H 1 0.99 0.01 . 2 . . . . 75 LEU MD1 . 16892 1 97 . 1 1 16 16 LEU HD12 H 1 0.99 0.01 . 2 . . . . 75 LEU MD1 . 16892 1 98 . 1 1 16 16 LEU HD13 H 1 0.99 0.01 . 2 . . . . 75 LEU MD1 . 16892 1 99 . 1 1 16 16 LEU HD21 H 1 0.95 0.01 . 2 . . . . 75 LEU MD2 . 16892 1 100 . 1 1 16 16 LEU HD22 H 1 0.95 0.01 . 2 . . . . 75 LEU MD2 . 16892 1 101 . 1 1 16 16 LEU HD23 H 1 0.95 0.01 . 2 . . . . 75 LEU MD2 . 16892 1 102 . 1 1 17 17 ILE H H 1 7.68 0.01 . 1 . . . . 76 ILE H . 16892 1 103 . 1 1 17 17 ILE HA H 1 3.84 0.01 . 1 . . . . 76 ILE HA . 16892 1 104 . 1 1 17 17 ILE HB H 1 1.97 0.01 . 1 . . . . 76 ILE HB . 16892 1 105 . 1 1 17 17 ILE HD11 H 1 0.86 0.01 . 1 . . . . 76 ILE MD . 16892 1 106 . 1 1 17 17 ILE HD12 H 1 0.86 0.01 . 1 . . . . 76 ILE MD . 16892 1 107 . 1 1 17 17 ILE HD13 H 1 0.86 0.01 . 1 . . . . 76 ILE MD . 16892 1 108 . 1 1 17 17 ILE HG12 H 1 1.53 0.01 . 2 . . . . 76 ILE HG12 . 16892 1 109 . 1 1 17 17 ILE HG13 H 1 1.30 0.01 . 2 . . . . 76 ILE HG13 . 16892 1 110 . 1 1 17 17 ILE HG21 H 1 0.86 0.01 . 1 . . . . 76 ILE MG . 16892 1 111 . 1 1 17 17 ILE HG22 H 1 0.86 0.01 . 1 . . . . 76 ILE MG . 16892 1 112 . 1 1 17 17 ILE HG23 H 1 0.86 0.01 . 1 . . . . 76 ILE MG . 16892 1 113 . 1 1 18 18 PHE H H 1 8.33 0.01 . 1 . . . . 77 PHE H . 16892 1 114 . 1 1 18 18 PHE HA H 1 4.35 0.01 . 1 . . . . 77 PHE HA . 16892 1 115 . 1 1 18 18 PHE HB2 H 1 3.27 0.01 . 1 . . . . 77 PHE HB2 . 16892 1 116 . 1 1 18 18 PHE HB3 H 1 3.27 0.01 . 1 . . . . 77 PHE HB3 . 16892 1 117 . 1 1 18 18 PHE HD1 H 1 7.29 0.01 . 1 . . . . 77 PHE HD1 . 16892 1 118 . 1 1 18 18 PHE HD2 H 1 7.29 0.01 . 1 . . . . 77 PHE HD2 . 16892 1 119 . 1 1 19 19 THR H H 1 7.93 0.01 . 1 . . . . 78 THR H . 16892 1 120 . 1 1 19 19 THR HA H 1 3.90 0.01 . 1 . . . . 78 THR HA . 16892 1 121 . 1 1 19 19 THR HB H 1 4.48 0.01 . 1 . . . . 78 THR HB . 16892 1 122 . 1 1 19 19 THR HG21 H 1 1.32 0.01 . 1 . . . . 78 THR MG . 16892 1 123 . 1 1 19 19 THR HG22 H 1 1.32 0.01 . 1 . . . . 78 THR MG . 16892 1 124 . 1 1 19 19 THR HG23 H 1 1.32 0.01 . 1 . . . . 78 THR MG . 16892 1 125 . 1 1 20 20 ILE H H 1 8.52 0.01 . 1 . . . . 79 ILE H . 16892 1 126 . 1 1 20 20 ILE HA H 1 3.78 0.01 . 1 . . . . 79 ILE HA . 16892 1 127 . 1 1 20 20 ILE HB H 1 1.93 0.01 . 1 . . . . 79 ILE HB . 16892 1 128 . 1 1 20 20 ILE HD11 H 1 0.87 0.01 . 1 . . . . 79 ILE MD . 16892 1 129 . 1 1 20 20 ILE HD12 H 1 0.87 0.01 . 1 . . . . 79 ILE MD . 16892 1 130 . 1 1 20 20 ILE HD13 H 1 0.87 0.01 . 1 . . . . 79 ILE MD . 16892 1 131 . 1 1 20 20 ILE HG12 H 1 1.77 0.01 . 2 . . . . 79 ILE HG12 . 16892 1 132 . 1 1 20 20 ILE HG13 H 1 1.24 0.01 . 2 . . . . 79 ILE HG13 . 16892 1 133 . 1 1 20 20 ILE HG21 H 1 0.97 0.01 . 1 . . . . 79 ILE MG . 16892 1 134 . 1 1 20 20 ILE HG22 H 1 0.97 0.01 . 1 . . . . 79 ILE MG . 16892 1 135 . 1 1 20 20 ILE HG23 H 1 0.97 0.01 . 1 . . . . 79 ILE MG . 16892 1 136 . 1 1 21 21 THR H H 1 8.06 0.01 . 1 . . . . 80 THR H . 16892 1 137 . 1 1 21 21 THR HA H 1 3.86 0.01 . 1 . . . . 80 THR HA . 16892 1 138 . 1 1 21 21 THR HB H 1 4.34 0.01 . 1 . . . . 80 THR HB . 16892 1 139 . 1 1 21 21 THR HG21 H 1 1.29 0.01 . 1 . . . . 80 THR MG . 16892 1 140 . 1 1 21 21 THR HG22 H 1 1.29 0.01 . 1 . . . . 80 THR MG . 16892 1 141 . 1 1 21 21 THR HG23 H 1 1.29 0.01 . 1 . . . . 80 THR MG . 16892 1 142 . 1 1 22 22 LYS H H 1 7.72 0.01 . 1 . . . . 81 LYS H . 16892 1 143 . 1 1 22 22 LYS HA H 1 3.95 0.01 . 1 . . . . 81 LYS HA . 16892 1 144 . 1 1 22 22 LYS HB2 H 1 2.01 0.01 . 2 . . . . 81 LYS HB2 . 16892 1 145 . 1 1 22 22 LYS HB3 H 1 1.92 0.01 . 2 . . . . 81 LYS HB3 . 16892 1 146 . 1 1 22 22 LYS HD2 H 1 1.66 0.01 . 1 . . . . 81 LYS HD2 . 16892 1 147 . 1 1 22 22 LYS HD3 H 1 1.66 0.01 . 1 . . . . 81 LYS HD3 . 16892 1 148 . 1 1 22 22 LYS HE2 H 1 2.92 0.01 . 1 . . . . 81 LYS HE2 . 16892 1 149 . 1 1 22 22 LYS HE3 H 1 2.92 0.01 . 1 . . . . 81 LYS HE3 . 16892 1 150 . 1 1 22 22 LYS HG2 H 1 1.39 0.01 . 1 . . . . 81 LYS HG2 . 16892 1 151 . 1 1 22 22 LYS HG3 H 1 1.39 0.01 . 1 . . . . 81 LYS HG3 . 16892 1 152 . 1 1 22 22 LYS HZ1 H 1 7.54 0.01 . 1 . . . . 81 LYS QZ . 16892 1 153 . 1 1 22 22 LYS HZ2 H 1 7.54 0.01 . 1 . . . . 81 LYS QZ . 16892 1 154 . 1 1 22 22 LYS HZ3 H 1 7.54 0.01 . 1 . . . . 81 LYS QZ . 16892 1 155 . 1 1 23 23 ILE H H 1 7.90 0.01 . 1 . . . . 82 ILE H . 16892 1 156 . 1 1 23 23 ILE HA H 1 3.74 0.01 . 1 . . . . 82 ILE HA . 16892 1 157 . 1 1 23 23 ILE HB H 1 2.07 0.01 . 1 . . . . 82 ILE HB . 16892 1 158 . 1 1 23 23 ILE HD11 H 1 0.87 0.01 . 1 . . . . 82 ILE MD . 16892 1 159 . 1 1 23 23 ILE HD12 H 1 0.87 0.01 . 1 . . . . 82 ILE MD . 16892 1 160 . 1 1 23 23 ILE HD13 H 1 0.87 0.01 . 1 . . . . 82 ILE MD . 16892 1 161 . 1 1 23 23 ILE HG21 H 1 0.96 0.01 . 1 . . . . 82 ILE MG . 16892 1 162 . 1 1 23 23 ILE HG22 H 1 0.96 0.01 . 1 . . . . 82 ILE MG . 16892 1 163 . 1 1 23 23 ILE HG23 H 1 0.96 0.01 . 1 . . . . 82 ILE MG . 16892 1 164 . 1 1 24 24 LEU H H 1 8.53 0.01 . 1 . . . . 83 LEU H . 16892 1 165 . 1 1 24 24 LEU HA H 1 4.10 0.01 . 1 . . . . 83 LEU HA . 16892 1 166 . 1 1 24 24 LEU HB2 H 1 1.93 0.01 . 2 . . . . 83 LEU HB2 . 16892 1 167 . 1 1 24 24 LEU HB3 H 1 1.53 0.01 . 2 . . . . 83 LEU HB3 . 16892 1 168 . 1 1 24 24 LEU HD11 H 1 0.96 0.01 . 2 . . . . 83 LEU MD1 . 16892 1 169 . 1 1 24 24 LEU HD12 H 1 0.96 0.01 . 2 . . . . 83 LEU MD1 . 16892 1 170 . 1 1 24 24 LEU HD13 H 1 0.96 0.01 . 2 . . . . 83 LEU MD1 . 16892 1 171 . 1 1 24 24 LEU HD21 H 1 0.89 0.01 . 2 . . . . 83 LEU MD2 . 16892 1 172 . 1 1 24 24 LEU HD22 H 1 0.89 0.01 . 2 . . . . 83 LEU MD2 . 16892 1 173 . 1 1 24 24 LEU HD23 H 1 0.89 0.01 . 2 . . . . 83 LEU MD2 . 16892 1 174 . 1 1 25 25 LEU H H 1 8.44 0.01 . 1 . . . . 84 LEU H . 16892 1 175 . 1 1 25 25 LEU HA H 1 4.08 0.01 . 1 . . . . 84 LEU HA . 16892 1 176 . 1 1 25 25 LEU HB2 H 1 1.93 0.01 . 2 . . . . 84 LEU HB2 . 16892 1 177 . 1 1 25 25 LEU HB3 H 1 1.53 0.01 . 2 . . . . 84 LEU HB3 . 16892 1 178 . 1 1 25 25 LEU HD11 H 1 0.89 0.01 . 2 . . . . 84 LEU MD1 . 16892 1 179 . 1 1 25 25 LEU HD12 H 1 0.89 0.01 . 2 . . . . 84 LEU MD1 . 16892 1 180 . 1 1 25 25 LEU HD13 H 1 0.89 0.01 . 2 . . . . 84 LEU MD1 . 16892 1 181 . 1 1 25 25 LEU HD21 H 1 0.89 0.01 . 2 . . . . 84 LEU MD2 . 16892 1 182 . 1 1 25 25 LEU HD22 H 1 0.89 0.01 . 2 . . . . 84 LEU MD2 . 16892 1 183 . 1 1 25 25 LEU HD23 H 1 0.89 0.01 . 2 . . . . 84 LEU MD2 . 16892 1 184 . 1 1 26 26 ALA H H 1 7.90 0.01 . 1 . . . . 85 ALA H . 16892 1 185 . 1 1 26 26 ALA HA H 1 4.23 0.01 . 1 . . . . 85 ALA HA . 16892 1 186 . 1 1 26 26 ALA HB1 H 1 1.63 0.01 . 1 . . . . 85 ALA MB . 16892 1 187 . 1 1 26 26 ALA HB2 H 1 1.63 0.01 . 1 . . . . 85 ALA MB . 16892 1 188 . 1 1 26 26 ALA HB3 H 1 1.63 0.01 . 1 . . . . 85 ALA MB . 16892 1 189 . 1 1 27 27 ILE H H 1 8.05 0.01 . 1 . . . . 86 ILE H . 16892 1 190 . 1 1 27 27 ILE HA H 1 4.05 0.01 . 1 . . . . 86 ILE HA . 16892 1 191 . 1 1 27 27 ILE HB H 1 2.02 0.01 . 1 . . . . 86 ILE HB . 16892 1 192 . 1 1 27 27 ILE HD11 H 1 0.87 0.01 . 1 . . . . 86 ILE MD . 16892 1 193 . 1 1 27 27 ILE HD12 H 1 0.87 0.01 . 1 . . . . 86 ILE MD . 16892 1 194 . 1 1 27 27 ILE HD13 H 1 0.87 0.01 . 1 . . . . 86 ILE MD . 16892 1 195 . 1 1 27 27 ILE HG12 H 1 1.84 0.01 . 2 . . . . 86 ILE HG12 . 16892 1 196 . 1 1 27 27 ILE HG13 H 1 1.25 0.01 . 2 . . . . 86 ILE HG13 . 16892 1 197 . 1 1 27 27 ILE HG21 H 1 0.97 0.01 . 1 . . . . 86 ILE MG . 16892 1 198 . 1 1 27 27 ILE HG22 H 1 0.97 0.01 . 1 . . . . 86 ILE MG . 16892 1 199 . 1 1 27 27 ILE HG23 H 1 0.97 0.01 . 1 . . . . 86 ILE MG . 16892 1 200 . 1 1 28 28 LEU H H 1 8.73 0.01 . 1 . . . . 87 LEU H . 16892 1 201 . 1 1 28 28 LEU HA H 1 4.40 0.01 . 1 . . . . 87 LEU HA . 16892 1 202 . 1 1 28 28 LEU HB2 H 1 1.92 0.01 . 2 . . . . 87 LEU HB2 . 16892 1 203 . 1 1 28 28 LEU HB3 H 1 1.85 0.01 . 2 . . . . 87 LEU HB3 . 16892 1 204 . 1 1 28 28 LEU HD11 H 1 0.91 0.01 . 1 . . . . 87 LEU MD1 . 16892 1 205 . 1 1 28 28 LEU HD12 H 1 0.91 0.01 . 1 . . . . 87 LEU MD1 . 16892 1 206 . 1 1 28 28 LEU HD13 H 1 0.91 0.01 . 1 . . . . 87 LEU MD1 . 16892 1 207 . 1 1 28 28 LEU HD21 H 1 0.91 0.01 . 1 . . . . 87 LEU MD2 . 16892 1 208 . 1 1 28 28 LEU HD22 H 1 0.91 0.01 . 1 . . . . 87 LEU MD2 . 16892 1 209 . 1 1 28 28 LEU HD23 H 1 0.91 0.01 . 1 . . . . 87 LEU MD2 . 16892 1 210 . 1 1 28 28 LEU HG H 1 1.60 0.01 . 1 . . . . 87 LEU HG . 16892 1 211 . 1 1 29 29 GLY H H 1 8.05 0.01 . 1 . . . . 88 GLY H . 16892 1 212 . 1 1 29 29 GLY HA2 H 1 4.04 0.01 . 2 . . . . 88 GLY HA2 . 16892 1 213 . 1 1 29 29 GLY HA3 H 1 3.97 0.01 . 2 . . . . 88 GLY HA3 . 16892 1 214 . 1 1 30 30 PRO HA H 1 4.24 0.01 . 1 . . . . 89 PRO HA . 16892 1 215 . 1 1 30 30 PRO HB2 H 1 2.38 0.01 . 1 . . . . 89 PRO HB2 . 16892 1 216 . 1 1 30 30 PRO HB3 H 1 2.38 0.01 . 1 . . . . 89 PRO HB3 . 16892 1 217 . 1 1 30 30 PRO HD2 H 1 3.71 0.01 . 2 . . . . 89 PRO HD2 . 16892 1 218 . 1 1 30 30 PRO HD3 H 1 3.67 0.01 . 2 . . . . 89 PRO HD3 . 16892 1 219 . 1 1 30 30 PRO HG2 H 1 2.19 0.01 . 1 . . . . 89 PRO HG2 . 16892 1 220 . 1 1 30 30 PRO HG3 H 1 2.19 0.01 . 1 . . . . 89 PRO HG3 . 16892 1 221 . 1 1 31 31 LEU H H 1 7.38 0.01 . 1 . . . . 90 LEU H . 16892 1 222 . 1 1 31 31 LEU HA H 1 4.20 0.01 . 1 . . . . 90 LEU HA . 16892 1 223 . 1 1 31 31 LEU HB2 H 1 1.94 0.01 . 2 . . . . 90 LEU HB2 . 16892 1 224 . 1 1 31 31 LEU HB3 H 1 1.70 0.01 . 2 . . . . 90 LEU HB3 . 16892 1 225 . 1 1 31 31 LEU HD11 H 1 1.00 0.01 . 1 . . . . 90 LEU MD1 . 16892 1 226 . 1 1 31 31 LEU HD12 H 1 1.00 0.01 . 1 . . . . 90 LEU MD1 . 16892 1 227 . 1 1 31 31 LEU HD13 H 1 1.00 0.01 . 1 . . . . 90 LEU MD1 . 16892 1 228 . 1 1 31 31 LEU HD21 H 1 1.00 0.01 . 1 . . . . 90 LEU MD2 . 16892 1 229 . 1 1 31 31 LEU HD22 H 1 1.00 0.01 . 1 . . . . 90 LEU MD2 . 16892 1 230 . 1 1 31 31 LEU HD23 H 1 1.00 0.01 . 1 . . . . 90 LEU MD2 . 16892 1 231 . 1 1 32 32 MET H H 1 8.22 0.01 . 1 . . . . 91 MET H . 16892 1 232 . 1 1 32 32 MET HA H 1 4.22 0.01 . 1 . . . . 91 MET HA . 16892 1 233 . 1 1 32 32 MET HB2 H 1 2.36 0.01 . 2 . . . . 91 MET HB2 . 16892 1 234 . 1 1 32 32 MET HB3 H 1 2.14 0.01 . 2 . . . . 91 MET HB3 . 16892 1 235 . 1 1 32 32 MET HG2 H 1 2.74 0.01 . 1 . . . . 91 MET HG2 . 16892 1 236 . 1 1 32 32 MET HG3 H 1 2.74 0.01 . 1 . . . . 91 MET HG3 . 16892 1 237 . 1 1 33 33 VAL H H 1 7.93 0.01 . 1 . . . . 92 VAL H . 16892 1 238 . 1 1 33 33 VAL HA H 1 3.73 0.01 . 1 . . . . 92 VAL HA . 16892 1 239 . 1 1 33 33 VAL HB H 1 2.22 0.01 . 1 . . . . 92 VAL HB . 16892 1 240 . 1 1 33 33 VAL HG11 H 1 1.07 0.01 . 2 . . . . 92 VAL MG1 . 16892 1 241 . 1 1 33 33 VAL HG12 H 1 1.07 0.01 . 2 . . . . 92 VAL MG1 . 16892 1 242 . 1 1 33 33 VAL HG13 H 1 1.07 0.01 . 2 . . . . 92 VAL MG1 . 16892 1 243 . 1 1 33 33 VAL HG21 H 1 0.98 0.01 . 2 . . . . 92 VAL MG2 . 16892 1 244 . 1 1 33 33 VAL HG22 H 1 0.98 0.01 . 2 . . . . 92 VAL MG2 . 16892 1 245 . 1 1 33 33 VAL HG23 H 1 0.98 0.01 . 2 . . . . 92 VAL MG2 . 16892 1 246 . 1 1 34 34 LEU H H 1 8.01 0.01 . 1 . . . . 93 LEU H . 16892 1 247 . 1 1 34 34 LEU HA H 1 4.19 0.01 . 1 . . . . 93 LEU HA . 16892 1 248 . 1 1 34 34 LEU HB2 H 1 1.91 0.01 . 2 . . . . 93 LEU HB2 . 16892 1 249 . 1 1 34 34 LEU HB3 H 1 1.76 0.01 . 2 . . . . 93 LEU HB3 . 16892 1 250 . 1 1 34 34 LEU HD11 H 1 0.96 0.01 . 1 . . . . 93 LEU MD1 . 16892 1 251 . 1 1 34 34 LEU HD12 H 1 0.96 0.01 . 1 . . . . 93 LEU MD1 . 16892 1 252 . 1 1 34 34 LEU HD13 H 1 0.96 0.01 . 1 . . . . 93 LEU MD1 . 16892 1 253 . 1 1 34 34 LEU HD21 H 1 0.96 0.01 . 1 . . . . 93 LEU MD2 . 16892 1 254 . 1 1 34 34 LEU HD22 H 1 0.96 0.01 . 1 . . . . 93 LEU MD2 . 16892 1 255 . 1 1 34 34 LEU HD23 H 1 0.96 0.01 . 1 . . . . 93 LEU MD2 . 16892 1 256 . 1 1 35 35 GLN H H 1 8.20 0.01 . 1 . . . . 94 GLN H . 16892 1 257 . 1 1 35 35 GLN HA H 1 4.10 0.01 . 1 . . . . 94 GLN HA . 16892 1 258 . 1 1 35 35 GLN HB2 H 1 2.24 0.01 . 1 . . . . 94 GLN HB2 . 16892 1 259 . 1 1 35 35 GLN HB3 H 1 2.24 0.01 . 1 . . . . 94 GLN HB3 . 16892 1 260 . 1 1 35 35 GLN HG2 H 1 2.57 0.01 . 1 . . . . 94 GLN HG2 . 16892 1 261 . 1 1 35 35 GLN HG3 H 1 2.57 0.01 . 1 . . . . 94 GLN HG3 . 16892 1 262 . 1 1 36 36 ALA H H 1 8.07 0.01 . 1 . . . . 95 ALA H . 16892 1 263 . 1 1 36 36 ALA HA H 1 4.22 0.01 . 1 . . . . 95 ALA HA . 16892 1 264 . 1 1 36 36 ALA HB1 H 1 1.56 0.01 . 1 . . . . 95 ALA MB . 16892 1 265 . 1 1 36 36 ALA HB2 H 1 1.56 0.01 . 1 . . . . 95 ALA MB . 16892 1 266 . 1 1 36 36 ALA HB3 H 1 1.56 0.01 . 1 . . . . 95 ALA MB . 16892 1 267 . 1 1 37 37 GLY H H 1 8.07 0.01 . 1 . . . . 96 GLY H . 16892 1 268 . 1 1 37 37 GLY HA2 H 1 4.04 0.01 . 1 . . . . 96 GLY HA2 . 16892 1 269 . 1 1 37 37 GLY HA3 H 1 4.04 0.01 . 1 . . . . 96 GLY HA3 . 16892 1 270 . 1 1 38 38 ILE H H 1 7.80 0.01 . 1 . . . . 97 ILE H . 16892 1 271 . 1 1 38 38 ILE HA H 1 4.21 0.01 . 1 . . . . 97 ILE HA . 16892 1 272 . 1 1 38 38 ILE HB H 1 2.04 0.01 . 1 . . . . 97 ILE HB . 16892 1 273 . 1 1 38 38 ILE HD11 H 1 1.00 0.01 . 1 . . . . 97 ILE MD . 16892 1 274 . 1 1 38 38 ILE HD12 H 1 1.00 0.01 . 1 . . . . 97 ILE MD . 16892 1 275 . 1 1 38 38 ILE HD13 H 1 1.00 0.01 . 1 . . . . 97 ILE MD . 16892 1 276 . 1 1 38 38 ILE HG21 H 1 1.00 0.01 . 1 . . . . 97 ILE MG . 16892 1 277 . 1 1 38 38 ILE HG22 H 1 1.00 0.01 . 1 . . . . 97 ILE MG . 16892 1 278 . 1 1 38 38 ILE HG23 H 1 1.00 0.01 . 1 . . . . 97 ILE MG . 16892 1 279 . 1 1 39 39 THR H H 1 7.82 0.01 . 1 . . . . 98 THR H . 16892 1 280 . 1 1 39 39 THR HA H 1 4.34 0.01 . 1 . . . . 98 THR HA . 16892 1 281 . 1 1 39 39 THR HB H 1 3.86 0.01 . 1 . . . . 98 THR HB . 16892 1 282 . 1 1 39 39 THR HG21 H 1 1.30 0.01 . 1 . . . . 98 THR MG . 16892 1 283 . 1 1 39 39 THR HG22 H 1 1.30 0.01 . 1 . . . . 98 THR MG . 16892 1 284 . 1 1 39 39 THR HG23 H 1 1.30 0.01 . 1 . . . . 98 THR MG . 16892 1 285 . 1 1 40 40 LYS H H 1 7.90 0.01 . 1 . . . . 99 LYS H . 16892 1 286 . 1 1 40 40 LYS HA H 1 4.43 0.01 . 1 . . . . 99 LYS HA . 16892 1 287 . 1 1 40 40 LYS HB2 H 1 2.01 0.01 . 2 . . . . 99 LYS HB2 . 16892 1 288 . 1 1 40 40 LYS HB3 H 1 1.92 0.01 . 2 . . . . 99 LYS HB3 . 16892 1 289 . 1 1 40 40 LYS HD2 H 1 1.75 0.01 . 1 . . . . 99 LYS HD2 . 16892 1 290 . 1 1 40 40 LYS HD3 H 1 1.75 0.01 . 1 . . . . 99 LYS HD3 . 16892 1 291 . 1 1 40 40 LYS HE2 H 1 3.05 0.01 . 1 . . . . 99 LYS HE2 . 16892 1 292 . 1 1 40 40 LYS HE3 H 1 3.05 0.01 . 1 . . . . 99 LYS HE3 . 16892 1 293 . 1 1 40 40 LYS HG2 H 1 1.53 0.01 . 1 . . . . 99 LYS HG2 . 16892 1 294 . 1 1 40 40 LYS HG3 H 1 1.53 0.01 . 1 . . . . 99 LYS HG3 . 16892 1 295 . 1 1 40 40 LYS HZ1 H 1 7.58 0.01 . 1 . . . . 99 LYS QZ . 16892 1 296 . 1 1 40 40 LYS HZ2 H 1 7.58 0.01 . 1 . . . . 99 LYS QZ . 16892 1 297 . 1 1 40 40 LYS HZ3 H 1 7.58 0.01 . 1 . . . . 99 LYS QZ . 16892 1 stop_ save_