data_11050 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11050 _Entry.Title ; Structure of the N-terminal BARpeptide in SDS micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-06-26 _Entry.Accession_date 2008-06-26 _Entry.Last_release_date 2009-03-03 _Entry.Original_release_date 2009-03-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.120 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _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 Christian Loew . . . 11050 2 Ulrich Weininger . . . 11050 3 Jochen Balbach . . . 11050 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID BARpeptide . 11050 micelle . 11050 NMR-structure . 11050 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11050 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 38 11050 '1H chemical shifts' 250 11050 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 . . 2009-03-03 2008-06-26 original author . 11050 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 11049 'NMR Assignment of the N-terminal BARpeptide in DPC micelles' 11050 PDB 2RMY 'BMRB Entry Tracking System' 11050 PDB 2rnd 'Structure of the N-terminal BARpeptide in DPC micelles' 11050 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11050 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18658220 _Citation.Full_citation . _Citation.Title 'Structure and Dynamics of Helix-0 of the N-BAR Domain in Lipid Micelles and Bilayers' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full 'Biophysical Journal' _Citation.Journal_volume 95 _Citation.Journal_issue 9 _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 4315 _Citation.Page_last 4323 _Citation.Year 2008 _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 Christian Loew . . . 11050 1 2 Ulrich Weininger . . . 11050 1 3 Hwankyu Lee . . . 11050 1 4 Kristian Schweimer . . . 11050 1 5 Ines Neundorf . . . 11050 1 6 Annette Beck-Sickinger . G. . 11050 1 7 Richard Pastor . W. . 11050 1 8 Jochen Balbach . . . 11050 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11050 _Assembly.ID 1 _Assembly.Name BARpeptide _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 'BARpeptide (1-33)' 1 $entity A . yes native no no . . . 11050 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 11050 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'BARpeptide (1-33)' _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 ; MAEMGSKGVTAGKIASNVQK KLTRAQEKVLQKLY ; _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 34 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'BARpeptide (1-33)' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3714.452 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 11049 . "BARpeptide (1-33)" . . . . . 100.00 34 100.00 100.00 2.34e-13 . . . . 11050 1 2 no PDB 2FIC . "The Crystal Structure Of The Bar Domain From Human Bin1AMPHIPHYSIN II And Its Implications For Molecular Recognition" . . . . . 97.06 251 100.00 100.00 1.93e-11 . . . . 11050 1 3 no PDB 2RMY . "Structure Of The N-Terminal Barpeptide In Sds Micelles" . . . . . 97.06 34 100.00 100.00 3.40e-12 . . . . 11050 1 4 no PDB 2RND . "Structure Of The N-Terminal Barpeptide In Dpc Micelles" . . . . . 97.06 34 100.00 100.00 3.40e-12 . . . . 11050 1 5 no DBJ BAE87346 . "unnamed protein product [Macaca fascicularis]" . . . . . 97.06 439 100.00 100.00 6.16e-11 . . . . 11050 1 6 no DBJ BAH12028 . "unnamed protein product [Homo sapiens]" . . . . . 97.06 470 100.00 100.00 8.00e-11 . . . . 11050 1 7 no DBJ BAJ17746 . "bridging integrator 1 [synthetic construct]" . . . . . 97.06 593 100.00 100.00 1.58e-09 . . . . 11050 1 8 no EMBL CAA73807 . "amphiphysin [Rattus norvegicus]" . . . . . 97.06 588 100.00 100.00 2.32e-09 . . . . 11050 1 9 no EMBL CAD28496 . "hypothetical protein [Homo sapiens]" . . . . . 97.06 593 100.00 100.00 1.58e-09 . . . . 11050 1 10 no EMBL CAG31301 . "hypothetical protein RCJMB04_4n21 [Gallus gallus]" . . . . . 97.06 442 96.97 100.00 1.89e-10 . . . . 11050 1 11 no EMBL CAL37828 . "hypothetical protein [synthetic construct]" . . . . . 97.06 593 100.00 100.00 1.58e-09 . . . . 11050 1 12 no GB AAB61363 . "amphiphysin II [Homo sapiens]" . . . . . 97.06 482 100.00 100.00 6.04e-11 . . . . 11050 1 13 no GB AAB63263 . "amphiphysin II [Homo sapiens]" . . . . . 97.06 593 100.00 100.00 1.32e-09 . . . . 11050 1 14 no GB AAC17461 . "bridging integrator protein-1 [Homo sapiens]" . . . . . 97.06 454 100.00 100.00 7.34e-11 . . . . 11050 1 15 no GB AAC23440 . "bridging integrator protein-1 [Homo sapiens]" . . . . . 97.06 497 100.00 100.00 6.46e-11 . . . . 11050 1 16 no GB AAC23441 . "bridging integrator protein-1 [Homo sapiens]" . . . . . 88.24 494 100.00 100.00 8.90e-09 . . . . 11050 1 17 no REF NP_001006524 . "bridging integrator 1 [Gallus gallus]" . . . . . 97.06 442 96.97 100.00 1.79e-10 . . . . 11050 1 18 no REF NP_001040006 . "myc box-dependent-interacting protein 1 [Bos taurus]" . . . . . 97.06 433 100.00 100.00 5.47e-11 . . . . 11050 1 19 no REF NP_001076803 . "myc box-dependent-interacting protein 1 isoform 2 [Mus musculus]" . . . . . 97.06 477 100.00 100.00 5.19e-11 . . . . 11050 1 20 no REF NP_001090909 . "myc box-dependent-interacting protein 1 [Sus scrofa]" . . . . . 97.06 434 100.00 100.00 5.65e-11 . . . . 11050 1 21 no REF NP_004296 . "myc box-dependent-interacting protein 1 isoform 8 [Homo sapiens]" . . . . . 97.06 454 100.00 100.00 7.34e-11 . . . . 11050 1 22 no SP O00499 . "RecName: Full=Myc box-dependent-interacting protein 1; AltName: Full=Amphiphysin II; AltName: Full=Amphiphysin-like protein; Al" . . . . . 97.06 593 100.00 100.00 1.58e-09 . . . . 11050 1 23 no SP O08539 . "RecName: Full=Myc box-dependent-interacting protein 1; AltName: Full=Amphiphysin II; AltName: Full=Amphiphysin-like protein; Al" . . . . . 97.06 588 100.00 100.00 2.32e-09 . . . . 11050 1 24 no SP O08839 . "RecName: Full=Myc box-dependent-interacting protein 1; AltName: Full=Amphiphysin II; AltName: Full=Amphiphysin-like protein; Al" . . . . . 97.06 588 100.00 100.00 2.32e-09 . . . . 11050 1 25 no TPG DAA32871 . "TPA: bridging integrator 1 [Bos taurus]" . . . . . 97.06 433 100.00 100.00 5.47e-11 . . . . 11050 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 . MET . 11050 1 2 . ALA . 11050 1 3 . GLU . 11050 1 4 . MET . 11050 1 5 . GLY . 11050 1 6 . SER . 11050 1 7 . LYS . 11050 1 8 . GLY . 11050 1 9 . VAL . 11050 1 10 . THR . 11050 1 11 . ALA . 11050 1 12 . GLY . 11050 1 13 . LYS . 11050 1 14 . ILE . 11050 1 15 . ALA . 11050 1 16 . SER . 11050 1 17 . ASN . 11050 1 18 . VAL . 11050 1 19 . GLN . 11050 1 20 . LYS . 11050 1 21 . LYS . 11050 1 22 . LEU . 11050 1 23 . THR . 11050 1 24 . ARG . 11050 1 25 . ALA . 11050 1 26 . GLN . 11050 1 27 . GLU . 11050 1 28 . LYS . 11050 1 29 . VAL . 11050 1 30 . LEU . 11050 1 31 . GLN . 11050 1 32 . LYS . 11050 1 33 . LEU . 11050 1 34 . TYR . 11050 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 11050 1 . ALA 2 2 11050 1 . GLU 3 3 11050 1 . MET 4 4 11050 1 . GLY 5 5 11050 1 . SER 6 6 11050 1 . LYS 7 7 11050 1 . GLY 8 8 11050 1 . VAL 9 9 11050 1 . THR 10 10 11050 1 . ALA 11 11 11050 1 . GLY 12 12 11050 1 . LYS 13 13 11050 1 . ILE 14 14 11050 1 . ALA 15 15 11050 1 . SER 16 16 11050 1 . ASN 17 17 11050 1 . VAL 18 18 11050 1 . GLN 19 19 11050 1 . LYS 20 20 11050 1 . LYS 21 21 11050 1 . LEU 22 22 11050 1 . THR 23 23 11050 1 . ARG 24 24 11050 1 . ALA 25 25 11050 1 . GLN 26 26 11050 1 . GLU 27 27 11050 1 . LYS 28 28 11050 1 . VAL 29 29 11050 1 . LEU 30 30 11050 1 . GLN 31 31 11050 1 . LYS 32 32 11050 1 . LEU 33 33 11050 1 . TYR 34 34 11050 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 11050 _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 $entity . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 11050 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 11050 _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 $entity . 'recombinant technology' 'Escherichia coli' . . 511693 Escherichia coli . BL21 . . . . . . . . . . . . . . petSUMO . . . . . . 11050 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11050 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'in SDS micelles' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BARpeptide (1-33)' '[U-100% 15N]' . . 1 $entity . . 1 . . mM . . . . 11050 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 11050 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 11050 1 pH 7.4 . pH 11050 1 pressure 1 . atm 11050 1 temperature 298 . K 11050 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 11050 _Software.ID 1 _Software.Name ARIA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 11050 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 11050 1 'structure solution' 11050 1 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 11050 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 11050 _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 . 700 . . . 11050 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 11050 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11050 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11050 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11050 1 4 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11050 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11050 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 11050 _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 water protons . . . . ppm 4.700 internal direct 1.0 . . . . . . . . . 11050 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 11050 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 11050 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 11050 1 2 '3D 1H-15N NOESY' 1 $sample_1 isotropic 11050 1 3 '3D 1H-15N TOCSY' 1 $sample_1 isotropic 11050 1 5 '2D 1H-1H NOESY' 1 $sample_1 isotropic 11050 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 HA H 1 4.095 . 0.005 1 . . . . 1 MET HA . 11050 1 2 . 1 1 1 1 MET HB2 H 1 2.122 . 0.005 2 . . . . 1 MET HB2 . 11050 1 3 . 1 1 1 1 MET HB3 H 1 2.123 . 0.005 2 . . . . 1 MET HB3 . 11050 1 4 . 1 1 1 1 MET HG2 H 1 2.597 . 0.005 2 . . . . 1 MET HG2 . 11050 1 5 . 1 1 1 1 MET HG3 H 1 2.598 . 0.005 2 . . . . 1 MET HG3 . 11050 1 6 . 1 1 2 2 ALA H H 1 8.341 . 0.005 1 . . . . 2 ALA HN . 11050 1 7 . 1 1 2 2 ALA HA H 1 4.257 . 0.005 1 . . . . 2 ALA HA . 11050 1 8 . 1 1 2 2 ALA HB1 H 1 1.342 . 0.005 1 . . . . 2 ALA HB* . 11050 1 9 . 1 1 2 2 ALA HB2 H 1 1.342 . 0.005 1 . . . . 2 ALA HB* . 11050 1 10 . 1 1 2 2 ALA HB3 H 1 1.342 . 0.005 1 . . . . 2 ALA HB* . 11050 1 11 . 1 1 2 2 ALA N N 15 128.151 . 0.020 1 . . . . 2 ALA N . 11050 1 12 . 1 1 3 3 GLU H H 1 8.123 . 0.005 1 . . . . 3 GLU HN . 11050 1 13 . 1 1 3 3 GLU HA H 1 4.291 . 0.005 1 . . . . 3 GLU HA . 11050 1 14 . 1 1 3 3 GLU HB2 H 1 1.939 . 0.005 2 . . . . 3 GLU HB2 . 11050 1 15 . 1 1 3 3 GLU HB3 H 1 2.049 . 0.005 2 . . . . 3 GLU HB3 . 11050 1 16 . 1 1 3 3 GLU HG2 H 1 2.407 . 0.005 2 . . . . 3 GLU HG2 . 11050 1 17 . 1 1 3 3 GLU HG3 H 1 2.408 . 0.005 2 . . . . 3 GLU HG3 . 11050 1 18 . 1 1 3 3 GLU N N 15 119.217 . 0.020 1 . . . . 3 GLU N . 11050 1 19 . 1 1 4 4 MET H H 1 8.182 . 0.005 1 . . . . 4 MET HN . 11050 1 20 . 1 1 4 4 MET HA H 1 4.354 . 0.005 1 . . . . 4 MET HA . 11050 1 21 . 1 1 4 4 MET HB2 H 1 1.998 . 0.005 2 . . . . 4 MET HB2 . 11050 1 22 . 1 1 4 4 MET HB3 H 1 1.000 . 0.005 2 . . . . 4 MET HB3 . 11050 1 23 . 1 1 4 4 MET HG2 H 1 2.469 . 0.005 2 . . . . 4 MET HG2 . 11050 1 24 . 1 1 4 4 MET HG3 H 1 2.534 . 0.005 2 . . . . 4 MET HG3 . 11050 1 25 . 1 1 4 4 MET N N 15 122.534 . 0.020 1 . . . . 4 MET N . 11050 1 26 . 1 1 5 5 GLY H H 1 8.264 . 0.005 1 . . . . 5 GLY HN . 11050 1 27 . 1 1 5 5 GLY HA2 H 1 4.008 . 0.005 2 . . . . 5 GLY HA1 . 11050 1 28 . 1 1 5 5 GLY HA3 H 1 3.935 . 0.005 2 . . . . 5 GLY HA2 . 11050 1 29 . 1 1 5 5 GLY N N 15 111.280 . 0.020 1 . . . . 5 GLY N . 11050 1 30 . 1 1 6 6 SER H H 1 8.159 . 0.005 1 . . . . 6 SER HN . 11050 1 31 . 1 1 6 6 SER HA H 1 4.342 . 0.005 1 . . . . 6 SER HA . 11050 1 32 . 1 1 6 6 SER HB2 H 1 3.829 . 0.005 2 . . . . 6 SER HB2 . 11050 1 33 . 1 1 6 6 SER HB3 H 1 3.890 . 0.005 2 . . . . 6 SER HB3 . 11050 1 34 . 1 1 6 6 SER N N 15 117.242 . 0.020 1 . . . . 6 SER N . 11050 1 35 . 1 1 7 7 LYS H H 1 8.188 . 0.005 1 . . . . 7 LYS HN . 11050 1 36 . 1 1 7 7 LYS HA H 1 4.236 . 0.005 1 . . . . 7 LYS HA . 11050 1 37 . 1 1 7 7 LYS HB2 H 1 1.838 . 0.005 2 . . . . 7 LYS HB2 . 11050 1 38 . 1 1 7 7 LYS HB3 H 1 1.839 . 0.005 2 . . . . 7 LYS HB3 . 11050 1 39 . 1 1 7 7 LYS HD2 H 1 1.616 . 0.005 2 . . . . 7 LYS HD2 . 11050 1 40 . 1 1 7 7 LYS HD3 H 1 1.617 . 0.005 2 . . . . 7 LYS HD3 . 11050 1 41 . 1 1 7 7 LYS HE2 H 1 2.927 . 0.005 2 . . . . 7 LYS HE* . 11050 1 42 . 1 1 7 7 LYS HE3 H 1 2.927 . 0.005 2 . . . . 7 LYS HE* . 11050 1 43 . 1 1 7 7 LYS HG2 H 1 1.405 . 0.005 2 . . . . 7 LYS HG2 . 11050 1 44 . 1 1 7 7 LYS HG3 H 1 1.448 . 0.005 2 . . . . 7 LYS HG3 . 11050 1 45 . 1 1 7 7 LYS N N 15 123.055 . 0.020 1 . . . . 7 LYS N . 11050 1 46 . 1 1 8 8 GLY H H 1 8.049 . 0.005 1 . . . . 8 GLY HN . 11050 1 47 . 1 1 8 8 GLY HA2 H 1 3.913 . 0.005 2 . . . . 8 GLY HA1 . 11050 1 48 . 1 1 8 8 GLY HA3 H 1 3.806 . 0.005 2 . . . . 8 GLY HA2 . 11050 1 49 . 1 1 8 8 GLY N N 15 109.733 . 0.020 1 . . . . 8 GLY N . 11050 1 50 . 1 1 9 9 VAL H H 1 7.768 . 0.005 1 . . . . 9 VAL HN . 11050 1 51 . 1 1 9 9 VAL HA H 1 3.891 . 0.005 1 . . . . 9 VAL HA . 11050 1 52 . 1 1 9 9 VAL HB H 1 2.070 . 0.005 1 . . . . 9 VAL HB . 11050 1 53 . 1 1 9 9 VAL HG11 H 1 0.910 . 0.005 2 . . . . 9 VAL HG1* . 11050 1 54 . 1 1 9 9 VAL HG12 H 1 0.910 . 0.005 2 . . . . 9 VAL HG1* . 11050 1 55 . 1 1 9 9 VAL HG13 H 1 0.910 . 0.005 2 . . . . 9 VAL HG1* . 11050 1 56 . 1 1 9 9 VAL HG21 H 1 0.871 . 0.005 2 . . . . 9 VAL HG2* . 11050 1 57 . 1 1 9 9 VAL HG22 H 1 0.871 . 0.005 2 . . . . 9 VAL HG2* . 11050 1 58 . 1 1 9 9 VAL HG23 H 1 0.871 . 0.005 2 . . . . 9 VAL HG2* . 11050 1 59 . 1 1 9 9 VAL N N 15 121.474 . 0.020 1 . . . . 9 VAL N . 11050 1 60 . 1 1 10 10 THR H H 1 7.715 . 0.005 1 . . . . 10 THR HN . 11050 1 61 . 1 1 10 10 THR HA H 1 4.204 . 0.005 1 . . . . 10 THR HA . 11050 1 62 . 1 1 10 10 THR HB H 1 4.282 . 0.005 1 . . . . 10 THR HB . 11050 1 63 . 1 1 10 10 THR HG21 H 1 1.159 . 0.005 1 . . . . 10 THR HG2* . 11050 1 64 . 1 1 10 10 THR HG22 H 1 1.159 . 0.005 1 . . . . 10 THR HG2* . 11050 1 65 . 1 1 10 10 THR HG23 H 1 1.159 . 0.005 1 . . . . 10 THR HG2* . 11050 1 66 . 1 1 10 10 THR N N 15 117.703 . 0.020 1 . . . . 10 THR N . 11050 1 67 . 1 1 11 11 ALA H H 1 8.389 . 0.005 1 . . . . 11 ALA HN . 11050 1 68 . 1 1 11 11 ALA HA H 1 4.008 . 0.005 1 . . . . 11 ALA HA . 11050 1 69 . 1 1 11 11 ALA HB1 H 1 1.379 . 0.005 1 . . . . 11 ALA HB* . 11050 1 70 . 1 1 11 11 ALA HB2 H 1 1.379 . 0.005 1 . . . . 11 ALA HB* . 11050 1 71 . 1 1 11 11 ALA HB3 H 1 1.379 . 0.005 1 . . . . 11 ALA HB* . 11050 1 72 . 1 1 11 11 ALA N N 15 125.631 . 0.020 1 . . . . 11 ALA N . 11050 1 73 . 1 1 12 12 GLY H H 1 8.261 . 0.005 1 . . . . 12 GLY HN . 11050 1 74 . 1 1 12 12 GLY HA2 H 1 3.912 . 0.005 2 . . . . 12 GLY HA1 . 11050 1 75 . 1 1 12 12 GLY HA3 H 1 3.809 . 0.005 2 . . . . 12 GLY HA2 . 11050 1 76 . 1 1 12 12 GLY N N 15 107.084 . 0.020 1 . . . . 12 GLY N . 11050 1 77 . 1 1 13 13 LYS H H 1 7.878 . 0.005 1 . . . . 13 LYS HN . 11050 1 78 . 1 1 13 13 LYS HA H 1 4.051 . 0.005 1 . . . . 13 LYS HA . 11050 1 79 . 1 1 13 13 LYS HB2 H 1 1.874 . 0.005 2 . . . . 13 LYS HB2 . 11050 1 80 . 1 1 13 13 LYS HB3 H 1 1.875 . 0.005 2 . . . . 13 LYS HB3 . 11050 1 81 . 1 1 13 13 LYS HD2 H 1 1.666 . 0.005 2 . . . . 13 LYS HD2 . 11050 1 82 . 1 1 13 13 LYS HD3 H 1 1.682 . 0.005 2 . . . . 13 LYS HD3 . 11050 1 83 . 1 1 13 13 LYS HE2 H 1 2.912 . 0.005 2 . . . . 13 LYS HE* . 11050 1 84 . 1 1 13 13 LYS HE3 H 1 2.912 . 0.005 2 . . . . 13 LYS HE* . 11050 1 85 . 1 1 13 13 LYS HG2 H 1 1.365 . 0.005 2 . . . . 13 LYS HG2 . 11050 1 86 . 1 1 13 13 LYS HG3 H 1 1.477 . 0.005 2 . . . . 13 LYS HG3 . 11050 1 87 . 1 1 13 13 LYS N N 15 124.174 . 0.020 1 . . . . 13 LYS N . 11050 1 88 . 1 1 14 14 ILE H H 1 7.981 . 0.005 1 . . . . 14 ILE HN . 11050 1 89 . 1 1 14 14 ILE HA H 1 3.739 . 0.005 1 . . . . 14 ILE HA . 11050 1 90 . 1 1 14 14 ILE HB H 1 1.950 . 0.005 1 . . . . 14 ILE HB . 11050 1 91 . 1 1 14 14 ILE HD11 H 1 0.796 . 0.005 1 . . . . 14 ILE HD1* . 11050 1 92 . 1 1 14 14 ILE HD12 H 1 0.796 . 0.005 1 . . . . 14 ILE HD1* . 11050 1 93 . 1 1 14 14 ILE HD13 H 1 0.796 . 0.005 1 . . . . 14 ILE HD1* . 11050 1 94 . 1 1 14 14 ILE HG12 H 1 1.124 . 0.005 2 . . . . 14 ILE HG12 . 11050 1 95 . 1 1 14 14 ILE HG13 H 1 1.125 . 0.005 2 . . . . 14 ILE HG13 . 11050 1 96 . 1 1 14 14 ILE HG21 H 1 0.823 . 0.005 1 . . . . 14 ILE HG2* . 11050 1 97 . 1 1 14 14 ILE HG22 H 1 0.823 . 0.005 1 . . . . 14 ILE HG2* . 11050 1 98 . 1 1 14 14 ILE HG23 H 1 0.823 . 0.005 1 . . . . 14 ILE HG2* . 11050 1 99 . 1 1 14 14 ILE N N 15 121.478 . 0.020 1 . . . . 14 ILE N . 11050 1 100 . 1 1 15 15 ALA H H 1 8.445 . 0.005 1 . . . . 15 ALA HN . 11050 1 101 . 1 1 15 15 ALA HA H 1 3.846 . 0.005 1 . . . . 15 ALA HA . 11050 1 102 . 1 1 15 15 ALA HB1 H 1 1.412 . 0.005 1 . . . . 15 ALA HB* . 11050 1 103 . 1 1 15 15 ALA HB2 H 1 1.412 . 0.005 1 . . . . 15 ALA HB* . 11050 1 104 . 1 1 15 15 ALA HB3 H 1 1.412 . 0.005 1 . . . . 15 ALA HB* . 11050 1 105 . 1 1 15 15 ALA N N 15 123.052 . 0.020 1 . . . . 15 ALA N . 11050 1 106 . 1 1 16 16 SER H H 1 8.011 . 0.005 1 . . . . 16 SER HN . 11050 1 107 . 1 1 16 16 SER HA H 1 4.185 . 0.005 1 . . . . 16 SER HA . 11050 1 108 . 1 1 16 16 SER HB2 H 1 3.904 . 0.005 2 . . . . 16 SER HB2 . 11050 1 109 . 1 1 16 16 SER HB3 H 1 3.905 . 0.005 2 . . . . 16 SER HB3 . 11050 1 110 . 1 1 16 16 SER N N 15 112.930 . 0.020 1 . . . . 16 SER N . 11050 1 111 . 1 1 17 17 ASN H H 1 7.851 . 0.005 1 . . . . 17 ASN HN . 11050 1 112 . 1 1 17 17 ASN HA H 1 4.489 . 0.005 1 . . . . 17 ASN HA . 11050 1 113 . 1 1 17 17 ASN HB2 H 1 2.777 . 0.005 2 . . . . 17 ASN HB2 . 11050 1 114 . 1 1 17 17 ASN HB3 H 1 2.944 . 0.005 2 . . . . 17 ASN HB3 . 11050 1 115 . 1 1 17 17 ASN HD21 H 1 7.509 . 0.005 2 . . . . 17 ASN HD21 . 11050 1 116 . 1 1 17 17 ASN HD22 H 1 6.857 . 0.005 2 . . . . 17 ASN HD22 . 11050 1 117 . 1 1 17 17 ASN N N 15 122.427 . 0.020 1 . . . . 17 ASN N . 11050 1 118 . 1 1 17 17 ASN ND2 N 15 114.308 . 0.020 1 . . . . 17 ASN ND2 . 11050 1 119 . 1 1 18 18 VAL H H 1 8.433 . 0.005 1 . . . . 18 VAL HN . 11050 1 120 . 1 1 18 18 VAL HA H 1 3.564 . 0.005 1 . . . . 18 VAL HA . 11050 1 121 . 1 1 18 18 VAL HB H 1 2.177 . 0.005 1 . . . . 18 VAL HB . 11050 1 122 . 1 1 18 18 VAL HG11 H 1 0.992 . 0.005 2 . . . . 18 VAL HG1* . 11050 1 123 . 1 1 18 18 VAL HG12 H 1 0.992 . 0.005 2 . . . . 18 VAL HG1* . 11050 1 124 . 1 1 18 18 VAL HG13 H 1 0.992 . 0.005 2 . . . . 18 VAL HG1* . 11050 1 125 . 1 1 18 18 VAL HG21 H 1 0.868 . 0.005 2 . . . . 18 VAL HG2* . 11050 1 126 . 1 1 18 18 VAL HG22 H 1 0.868 . 0.005 2 . . . . 18 VAL HG2* . 11050 1 127 . 1 1 18 18 VAL HG23 H 1 0.868 . 0.005 2 . . . . 18 VAL HG2* . 11050 1 128 . 1 1 18 18 VAL N N 15 121.996 . 0.020 1 . . . . 18 VAL N . 11050 1 129 . 1 1 19 19 GLN H H 1 8.360 . 0.005 1 . . . . 19 GLN HN . 11050 1 130 . 1 1 19 19 GLN HA H 1 3.842 . 0.005 1 . . . . 19 GLN HA . 11050 1 131 . 1 1 19 19 GLN HB2 H 1 2.194 . 0.005 2 . . . . 19 GLN HB2 . 11050 1 132 . 1 1 19 19 GLN HB3 H 1 2.092 . 0.005 2 . . . . 19 GLN HB3 . 11050 1 133 . 1 1 19 19 GLN HE21 H 1 7.163 . 0.005 2 . . . . 19 GLN HE21 . 11050 1 134 . 1 1 19 19 GLN HE22 H 1 6.611 . 0.005 2 . . . . 19 GLN HE22 . 11050 1 135 . 1 1 19 19 GLN HG2 H 1 2.261 . 0.005 2 . . . . 19 GLN HG2 . 11050 1 136 . 1 1 19 19 GLN HG3 H 1 2.425 . 0.005 2 . . . . 19 GLN HG3 . 11050 1 137 . 1 1 19 19 GLN N N 15 121.013 . 0.020 1 . . . . 19 GLN N . 11050 1 138 . 1 1 19 19 GLN NE2 N 15 112.333 . 0.020 1 . . . . 19 GLN NE2 . 11050 1 139 . 1 1 20 20 LYS H H 1 7.664 . 0.005 1 . . . . 20 LYS HN . 11050 1 140 . 1 1 20 20 LYS HA H 1 4.003 . 0.005 1 . . . . 20 LYS HA . 11050 1 141 . 1 1 20 20 LYS HB2 H 1 1.900 . 0.005 2 . . . . 20 LYS HB2 . 11050 1 142 . 1 1 20 20 LYS HB3 H 1 1.905 . 0.005 2 . . . . 20 LYS HB3 . 11050 1 143 . 1 1 20 20 LYS HD2 H 1 1.624 . 0.005 2 . . . . 20 LYS HD2 . 11050 1 144 . 1 1 20 20 LYS HD3 H 1 1.625 . 0.005 2 . . . . 20 LYS HD3 . 11050 1 145 . 1 1 20 20 LYS HE2 H 1 2.903 . 0.005 2 . . . . 20 LYS HE* . 11050 1 146 . 1 1 20 20 LYS HE3 H 1 2.903 . 0.005 2 . . . . 20 LYS HE* . 11050 1 147 . 1 1 20 20 LYS HG2 H 1 1.426 . 0.005 2 . . . . 20 LYS HG2 . 11050 1 148 . 1 1 20 20 LYS HG3 H 1 1.427 . 0.005 2 . . . . 20 LYS HG3 . 11050 1 149 . 1 1 20 20 LYS N N 15 119.657 . 0.020 1 . . . . 20 LYS N . 11050 1 150 . 1 1 21 21 LYS H H 1 7.712 . 0.005 1 . . . . 21 LYS HN . 11050 1 151 . 1 1 21 21 LYS HA H 1 4.135 . 0.005 1 . . . . 21 LYS HA . 11050 1 152 . 1 1 21 21 LYS HB2 H 1 1.814 . 0.005 2 . . . . 21 LYS HB2 . 11050 1 153 . 1 1 21 21 LYS HB3 H 1 1.911 . 0.005 2 . . . . 21 LYS HB3 . 11050 1 154 . 1 1 21 21 LYS HD2 H 1 1.577 . 0.005 2 . . . . 21 LYS HD2 . 11050 1 155 . 1 1 21 21 LYS HD3 H 1 1.578 . 0.005 2 . . . . 21 LYS HD3 . 11050 1 156 . 1 1 21 21 LYS HE2 H 1 2.935 . 0.005 2 . . . . 21 LYS HE* . 11050 1 157 . 1 1 21 21 LYS HE3 H 1 2.935 . 0.005 2 . . . . 21 LYS HE* . 11050 1 158 . 1 1 21 21 LYS HG2 H 1 1.484 . 0.005 2 . . . . 21 LYS HG2 . 11050 1 159 . 1 1 21 21 LYS HG3 H 1 1.485 . 0.005 2 . . . . 21 LYS HG3 . 11050 1 160 . 1 1 21 21 LYS N N 15 120.661 . 0.020 1 . . . . 21 LYS N . 11050 1 161 . 1 1 22 22 LEU H H 1 8.192 . 0.005 1 . . . . 22 LEU HN . 11050 1 162 . 1 1 22 22 LEU HA H 1 4.182 . 0.005 1 . . . . 22 LEU HA . 11050 1 163 . 1 1 22 22 LEU HB2 H 1 1.792 . 0.005 2 . . . . 22 LEU HB2 . 11050 1 164 . 1 1 22 22 LEU HB3 H 1 1.793 . 0.005 2 . . . . 22 LEU HB3 . 11050 1 165 . 1 1 22 22 LEU HD11 H 1 0.786 . 0.005 2 . . . . 22 LEU HD1* . 11050 1 166 . 1 1 22 22 LEU HD12 H 1 0.786 . 0.005 2 . . . . 22 LEU HD1* . 11050 1 167 . 1 1 22 22 LEU HD13 H 1 0.786 . 0.005 2 . . . . 22 LEU HD1* . 11050 1 168 . 1 1 22 22 LEU HD21 H 1 0.785 . 0.005 2 . . . . 22 LEU HD2* . 11050 1 169 . 1 1 22 22 LEU HD22 H 1 0.785 . 0.005 2 . . . . 22 LEU HD2* . 11050 1 170 . 1 1 22 22 LEU HD23 H 1 0.785 . 0.005 2 . . . . 22 LEU HD2* . 11050 1 171 . 1 1 22 22 LEU HG H 1 1.556 . 0.005 1 . . . . 22 LEU HG . 11050 1 172 . 1 1 22 22 LEU N N 15 120.581 . 0.020 1 . . . . 22 LEU N . 11050 1 173 . 1 1 23 23 THR H H 1 7.990 . 0.005 1 . . . . 23 THR HN . 11050 1 174 . 1 1 23 23 THR HA H 1 4.045 . 0.005 1 . . . . 23 THR HA . 11050 1 175 . 1 1 23 23 THR HB H 1 4.195 . 0.005 1 . . . . 23 THR HB . 11050 1 176 . 1 1 23 23 THR HG21 H 1 1.208 . 0.005 1 . . . . 23 THR HG2* . 11050 1 177 . 1 1 23 23 THR HG22 H 1 1.208 . 0.005 1 . . . . 23 THR HG2* . 11050 1 178 . 1 1 23 23 THR HG23 H 1 1.208 . 0.005 1 . . . . 23 THR HG2* . 11050 1 179 . 1 1 23 23 THR N N 15 115.621 . 0.020 1 . . . . 23 THR N . 11050 1 180 . 1 1 24 24 ARG H H 1 7.799 . 0.005 1 . . . . 24 ARG HN . 11050 1 181 . 1 1 24 24 ARG HA H 1 4.078 . 0.005 1 . . . . 24 ARG HA . 11050 1 182 . 1 1 24 24 ARG HB2 H 1 1.906 . 0.005 2 . . . . 24 ARG HB2 . 11050 1 183 . 1 1 24 24 ARG HB3 H 1 1.907 . 0.005 2 . . . . 24 ARG HB3 . 11050 1 184 . 1 1 24 24 ARG HD2 H 1 3.168 . 0.005 2 . . . . 24 ARG HD2 . 11050 1 185 . 1 1 24 24 ARG HD3 H 1 3.169 . 0.005 2 . . . . 24 ARG HD3 . 11050 1 186 . 1 1 24 24 ARG HE H 1 7.085 . 0.005 1 . . . . 24 ARG HE . 11050 1 187 . 1 1 24 24 ARG HG2 H 1 1.608 . 0.005 2 . . . . 24 ARG HG2 . 11050 1 188 . 1 1 24 24 ARG HG3 H 1 1.716 . 0.005 2 . . . . 24 ARG HG3 . 11050 1 189 . 1 1 24 24 ARG N N 15 123.192 . 0.020 1 . . . . 24 ARG N . 11050 1 190 . 1 1 24 24 ARG NE N 15 109.031 . 0.020 1 . . . . 24 ARG NE . 11050 1 191 . 1 1 25 25 ALA H H 1 8.080 . 0.005 1 . . . . 25 ALA HN . 11050 1 192 . 1 1 25 25 ALA HA H 1 4.023 . 0.005 1 . . . . 25 ALA HA . 11050 1 193 . 1 1 25 25 ALA HB1 H 1 1.426 . 0.005 1 . . . . 25 ALA HB* . 11050 1 194 . 1 1 25 25 ALA HB2 H 1 1.426 . 0.005 1 . . . . 25 ALA HB* . 11050 1 195 . 1 1 25 25 ALA HB3 H 1 1.426 . 0.005 1 . . . . 25 ALA HB* . 11050 1 196 . 1 1 25 25 ALA N N 15 123.717 . 0.020 1 . . . . 25 ALA N . 11050 1 197 . 1 1 26 26 GLN H H 1 8.317 . 0.005 1 . . . . 26 GLN HN . 11050 1 198 . 1 1 26 26 GLN HA H 1 3.841 . 0.005 1 . . . . 26 GLN HA . 11050 1 199 . 1 1 26 26 GLN HB2 H 1 2.086 . 0.005 2 . . . . 26 GLN HB2 . 11050 1 200 . 1 1 26 26 GLN HB3 H 1 2.217 . 0.005 2 . . . . 26 GLN HB3 . 11050 1 201 . 1 1 26 26 GLN HE21 H 1 6.876 . 0.005 2 . . . . 26 GLN HE21 . 11050 1 202 . 1 1 26 26 GLN HE22 H 1 6.666 . 0.005 2 . . . . 26 GLN HE22 . 11050 1 203 . 1 1 26 26 GLN HG2 H 1 2.217 . 0.005 2 . . . . 26 GLN HG2 . 11050 1 204 . 1 1 26 26 GLN HG3 H 1 2.324 . 0.005 2 . . . . 26 GLN HG3 . 11050 1 205 . 1 1 26 26 GLN N N 15 118.677 . 0.020 1 . . . . 26 GLN N . 11050 1 206 . 1 1 26 26 GLN NE2 N 15 111.262 . 0.020 1 . . . . 26 GLN NE2 . 11050 1 207 . 1 1 27 27 GLU H H 1 7.913 . 0.005 1 . . . . 27 GLU HN . 11050 1 208 . 1 1 27 27 GLU HA H 1 4.004 . 0.005 1 . . . . 27 GLU HA . 11050 1 209 . 1 1 27 27 GLU HB2 H 1 2.079 . 0.005 2 . . . . 27 GLU HB2 . 11050 1 210 . 1 1 27 27 GLU HB3 H 1 2.153 . 0.005 2 . . . . 27 GLU HB3 . 11050 1 211 . 1 1 27 27 GLU HG2 H 1 2.455 . 0.005 2 . . . . 27 GLU HG2 . 11050 1 212 . 1 1 27 27 GLU HG3 H 1 2.576 . 0.005 2 . . . . 27 GLU HG3 . 11050 1 213 . 1 1 27 27 GLU N N 15 118.496 . 0.020 1 . . . . 27 GLU N . 11050 1 214 . 1 1 28 28 LYS H H 1 7.857 . 0.005 1 . . . . 28 LYS HN . 11050 1 215 . 1 1 28 28 LYS HA H 1 4.068 . 0.005 1 . . . . 28 LYS HA . 11050 1 216 . 1 1 28 28 LYS HB2 H 1 1.839 . 0.005 2 . . . . 28 LYS HB2 . 11050 1 217 . 1 1 28 28 LYS HB3 H 1 1.895 . 0.005 2 . . . . 28 LYS HB3 . 11050 1 218 . 1 1 28 28 LYS HD2 H 1 1.642 . 0.005 2 . . . . 28 LYS HD2 . 11050 1 219 . 1 1 28 28 LYS HD3 H 1 1.643 . 0.005 2 . . . . 28 LYS HD3 . 11050 1 220 . 1 1 28 28 LYS HE2 H 1 2.896 . 0.005 2 . . . . 28 LYS HE* . 11050 1 221 . 1 1 28 28 LYS HE3 H 1 2.896 . 0.005 2 . . . . 28 LYS HE* . 11050 1 222 . 1 1 28 28 LYS HG2 H 1 1.433 . 0.005 2 . . . . 28 LYS HG2 . 11050 1 223 . 1 1 28 28 LYS HG3 H 1 1.434 . 0.005 2 . . . . 28 LYS HG3 . 11050 1 224 . 1 1 28 28 LYS N N 15 120.774 . 0.020 1 . . . . 28 LYS N . 11050 1 225 . 1 1 29 29 VAL H H 1 8.035 . 0.005 1 . . . . 29 VAL HN . 11050 1 226 . 1 1 29 29 VAL HA H 1 3.597 . 0.005 1 . . . . 29 VAL HA . 11050 1 227 . 1 1 29 29 VAL HB H 1 2.138 . 0.005 1 . . . . 29 VAL HB . 11050 1 228 . 1 1 29 29 VAL HG11 H 1 0.986 . 0.005 2 . . . . 29 VAL HG1* . 11050 1 229 . 1 1 29 29 VAL HG12 H 1 0.986 . 0.005 2 . . . . 29 VAL HG1* . 11050 1 230 . 1 1 29 29 VAL HG13 H 1 0.986 . 0.005 2 . . . . 29 VAL HG1* . 11050 1 231 . 1 1 29 29 VAL HG21 H 1 0.880 . 0.005 2 . . . . 29 VAL HG2* . 11050 1 232 . 1 1 29 29 VAL HG22 H 1 0.880 . 0.005 2 . . . . 29 VAL HG2* . 11050 1 233 . 1 1 29 29 VAL HG23 H 1 0.880 . 0.005 2 . . . . 29 VAL HG2* . 11050 1 234 . 1 1 29 29 VAL N N 15 120.353 . 0.020 1 . . . . 29 VAL N . 11050 1 235 . 1 1 30 30 LEU H H 1 8.105 . 0.005 1 . . . . 30 LEU HN . 11050 1 236 . 1 1 30 30 LEU HA H 1 4.011 . 0.005 1 . . . . 30 LEU HA . 11050 1 237 . 1 1 30 30 LEU HB2 H 1 1.794 . 0.005 2 . . . . 30 LEU HB2 . 11050 1 238 . 1 1 30 30 LEU HB3 H 1 1.795 . 0.005 2 . . . . 30 LEU HB3 . 11050 1 239 . 1 1 30 30 LEU HD11 H 1 0.875 . 0.005 2 . . . . 30 LEU HD1* . 11050 1 240 . 1 1 30 30 LEU HD12 H 1 0.875 . 0.005 2 . . . . 30 LEU HD1* . 11050 1 241 . 1 1 30 30 LEU HD13 H 1 0.875 . 0.005 2 . . . . 30 LEU HD1* . 11050 1 242 . 1 1 30 30 LEU HD21 H 1 0.845 . 0.005 2 . . . . 30 LEU HD2* . 11050 1 243 . 1 1 30 30 LEU HD22 H 1 0.845 . 0.005 2 . . . . 30 LEU HD2* . 11050 1 244 . 1 1 30 30 LEU HD23 H 1 0.845 . 0.005 2 . . . . 30 LEU HD2* . 11050 1 245 . 1 1 30 30 LEU HG H 1 1.522 . 0.005 1 . . . . 30 LEU HG . 11050 1 246 . 1 1 30 30 LEU N N 15 120.674 . 0.020 1 . . . . 30 LEU N . 11050 1 247 . 1 1 31 31 GLN H H 1 7.741 . 0.005 1 . . . . 31 GLN HN . 11050 1 248 . 1 1 31 31 GLN HA H 1 4.007 . 0.005 1 . . . . 31 GLN HA . 11050 1 249 . 1 1 31 31 GLN HB2 H 1 2.089 . 0.005 2 . . . . 31 GLN HB2 . 11050 1 250 . 1 1 31 31 GLN HB3 H 1 2.090 . 0.005 2 . . . . 31 GLN HB3 . 11050 1 251 . 1 1 31 31 GLN HE21 H 1 7.381 . 0.005 2 . . . . 31 GLN HE21 . 11050 1 252 . 1 1 31 31 GLN HE22 H 1 6.764 . 0.005 2 . . . . 31 GLN HE22 . 11050 1 253 . 1 1 31 31 GLN HG2 H 1 2.358 . 0.005 2 . . . . 31 GLN HG2 . 11050 1 254 . 1 1 31 31 GLN HG3 H 1 2.472 . 0.005 2 . . . . 31 GLN HG3 . 11050 1 255 . 1 1 31 31 GLN N N 15 117.642 . 0.020 1 . . . . 31 GLN N . 11050 1 256 . 1 1 31 31 GLN NE2 N 15 113.425 . 0.020 1 . . . . 31 GLN NE2 . 11050 1 257 . 1 1 32 32 LYS H H 1 7.581 . 0.005 1 . . . . 32 LYS HN . 11050 1 258 . 1 1 32 32 LYS HA H 1 4.176 . 0.005 1 . . . . 32 LYS HA . 11050 1 259 . 1 1 32 32 LYS HB2 H 1 1.863 . 0.005 2 . . . . 32 LYS HB2 . 11050 1 260 . 1 1 32 32 LYS HB3 H 1 1.864 . 0.005 2 . . . . 32 LYS HB3 . 11050 1 261 . 1 1 32 32 LYS HD2 H 1 1.641 . 0.005 2 . . . . 32 LYS HD2 . 11050 1 262 . 1 1 32 32 LYS HD3 H 1 1.642 . 0.005 2 . . . . 32 LYS HD3 . 11050 1 263 . 1 1 32 32 LYS HE2 H 1 2.895 . 0.005 2 . . . . 32 LYS HE* . 11050 1 264 . 1 1 32 32 LYS HE3 H 1 2.895 . 0.005 2 . . . . 32 LYS HE* . 11050 1 265 . 1 1 32 32 LYS HG2 H 1 1.407 . 0.005 2 . . . . 32 LYS HG2 . 11050 1 266 . 1 1 32 32 LYS HG3 H 1 1.408 . 0.005 2 . . . . 32 LYS HG3 . 11050 1 267 . 1 1 32 32 LYS N N 15 119.328 . 0.020 1 . . . . 32 LYS N . 11050 1 268 . 1 1 33 33 LEU H H 1 7.780 . 0.005 1 . . . . 33 LEU HN . 11050 1 269 . 1 1 33 33 LEU HA H 1 4.112 . 0.005 1 . . . . 33 LEU HA . 11050 1 270 . 1 1 33 33 LEU HB2 H 1 1.541 . 0.005 2 . . . . 33 LEU HB2 . 11050 1 271 . 1 1 33 33 LEU HB3 H 1 1.560 . 0.005 2 . . . . 33 LEU HB3 . 11050 1 272 . 1 1 33 33 LEU HD11 H 1 0.779 . 0.005 2 . . . . 33 LEU HD1* . 11050 1 273 . 1 1 33 33 LEU HD12 H 1 0.779 . 0.005 2 . . . . 33 LEU HD1* . 11050 1 274 . 1 1 33 33 LEU HD13 H 1 0.779 . 0.005 2 . . . . 33 LEU HD1* . 11050 1 275 . 1 1 33 33 LEU HD21 H 1 0.741 . 0.005 2 . . . . 33 LEU HD2* . 11050 1 276 . 1 1 33 33 LEU HD22 H 1 0.741 . 0.005 2 . . . . 33 LEU HD2* . 11050 1 277 . 1 1 33 33 LEU HD23 H 1 0.741 . 0.005 2 . . . . 33 LEU HD2* . 11050 1 278 . 1 1 33 33 LEU HG H 1 1.264 . 0.005 1 . . . . 33 LEU HG . 11050 1 279 . 1 1 33 33 LEU N N 15 119.522 . 0.020 1 . . . . 33 LEU N . 11050 1 280 . 1 1 34 34 TYR H H 1 7.600 . 0.005 1 . . . . 34 TYR HN . 11050 1 281 . 1 1 34 34 TYR HA H 1 4.581 . 0.005 1 . . . . 34 TYR HA . 11050 1 282 . 1 1 34 34 TYR HB2 H 1 2.881 . 0.005 2 . . . . 34 TYR HB2 . 11050 1 283 . 1 1 34 34 TYR HB3 H 1 3.068 . 0.005 2 . . . . 34 TYR HB3 . 11050 1 284 . 1 1 34 34 TYR HD1 H 1 7.048 . 0.005 3 . . . . 34 TYR HD* . 11050 1 285 . 1 1 34 34 TYR HD2 H 1 7.048 . 0.005 3 . . . . 34 TYR HD* . 11050 1 286 . 1 1 34 34 TYR HE1 H 1 6.705 . 0.005 3 . . . . 34 TYR HE* . 11050 1 287 . 1 1 34 34 TYR HE2 H 1 6.705 . 0.005 3 . . . . 34 TYR HE* . 11050 1 288 . 1 1 34 34 TYR N N 15 119.400 . 0.020 1 . . . . 34 TYR N . 11050 1 stop_ save_