data_18879 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18879 _Entry.Title ; SP-B C-terminal (residues 59-80) peptide in DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-12-06 _Entry.Accession_date 2012-12-06 _Entry.Last_release_date 2013-12-16 _Entry.Original_release_date 2013-12-16 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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 Anna Kuznetsova . . . 18879 2 Julieann Vanni . . . 18879 3 Joanna Long . . . 18879 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 1 'not applicable' 'not applicable' . 18879 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Biomolecular . 18879 Detergents . 18879 Dodecylphosphocholine . 18879 Humans . 18879 'Lung surfactant protein B' . 18879 Micelles . 18879 'Nitrogen isotopes' . 18879 'Nuclear Magnetic Resonance' . 18879 'Peptide fragments' . 18879 'Protein conformation' . 18879 'Protein structure' . 18879 'Secondary structure' . 18879 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18879 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 24 18879 '1H chemical shifts' 173 18879 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 . . 2013-12-16 2012-12-06 original author . 18879 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18879 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution NMR structures of the C-terminal segment of surfactant protein B (residues 59-80) in DPC detergent micelles and methanol.' _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _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 Anna Kuznetsova . . . 18879 1 2 Julieann Vanni . . . 18879 1 3 Joanna Long . R. . 18879 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18879 _Assembly.ID 1 _Assembly.Name 'SP-B C-terminal (residues 59-80) peptide' _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 SP-B 1 $entity A . yes native no no . . . 18879 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 18879 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; DTLLGRILPQLVCRLVLRCS ID ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'there is homoserine lactone residue (HSL) at the end of the sequence after D80 that is left due to cyanogen bromide cleavage of the peptide from fusion construct at the methionines before D59 and after D80' _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 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2500.072 _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 2M1T . "Sp-b C-terminal (residues 59-80) Peptide In Dpc Micelles" . . . . . 100.00 22 100.00 100.00 2.03e-04 . . . . 18879 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 59 ASP . 18879 1 2 60 THR . 18879 1 3 61 LEU . 18879 1 4 62 LEU . 18879 1 5 63 GLY . 18879 1 6 64 ARG . 18879 1 7 65 ILE . 18879 1 8 66 LEU . 18879 1 9 67 PRO . 18879 1 10 68 GLN . 18879 1 11 69 LEU . 18879 1 12 70 VAL . 18879 1 13 71 CYS . 18879 1 14 72 ARG . 18879 1 15 73 LEU . 18879 1 16 74 VAL . 18879 1 17 75 LEU . 18879 1 18 76 ARG . 18879 1 19 77 CYS . 18879 1 20 78 SER . 18879 1 21 79 ILE . 18879 1 22 80 ASP . 18879 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 . ASP 1 1 18879 1 . THR 2 2 18879 1 . LEU 3 3 18879 1 . LEU 4 4 18879 1 . GLY 5 5 18879 1 . ARG 6 6 18879 1 . ILE 7 7 18879 1 . LEU 8 8 18879 1 . PRO 9 9 18879 1 . GLN 10 10 18879 1 . LEU 11 11 18879 1 . VAL 12 12 18879 1 . CYS 13 13 18879 1 . ARG 14 14 18879 1 . LEU 15 15 18879 1 . VAL 16 16 18879 1 . LEU 17 17 18879 1 . ARG 18 18 18879 1 . CYS 19 19 18879 1 . SER 20 20 18879 1 . ILE 21 21 18879 1 . ASP 22 22 18879 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 18879 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli BL21(DE3)pLysS . . . . . . . . . . . . . . . . . . . . 18879 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 18879 _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' . . . Escherichia coli BL21(DE3)pLysS . . . . . . . . . . . . . . . pET31b . . . . . . 18879 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_SP-B_residues_59-80_in_DPC_micelles _Sample.Sf_category sample _Sample.Sf_framecode SP-B_residues_59-80_in_DPC_micelles _Sample.Entry_ID 18879 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.2mM SP-B residues 59-80 in 80mM DPC-d38, pH 4.5, 50mM phosphate buffer, 5% D2O, reduced with 20mM TCEP, final sample volume 110uL' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 entity '[U-100% 15N]' . . 1 $entity . . 1.2 . . mM . . . . 18879 1 2 D2O '[U-100% 2H]' . . . . . . 5 . . % . . . . 18879 1 3 DPC '[U-100% 2H]' . . . . . . 80 . . mM . . . . 18879 1 4 TSP 'natural abundance' . . . . . . 1 . . mM . . . . 18879 1 5 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18879 1 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18879 1 stop_ save_ ####################### # Sample conditions # ####################### save_315K _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 315K _Sample_condition_list.Entry_ID 18879 _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' 130 30 mM 18879 1 pH 4.5 0.5 pH 18879 1 pressure 1 . atm 18879 1 temperature 315 . K 18879 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18879 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18879 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18879 1 processing 18879 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18879 _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 . . 18879 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18879 2 'data analysis' 18879 2 'peak picking' 18879 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18879 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version 2.32 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18879 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18879 3 'structure solution' 18879 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18879 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18879 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18879 4 'data analysis' 18879 4 stop_ save_ save_MOLPROBITY _Software.Sf_category software _Software.Sf_framecode MOLPROBITY _Software.Entry_ID 18879 _Software.ID 5 _Software.Name MolProbity _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Ian W. Davis, Vincent B. Chen, Robert M. Immormino et. al' . http://molprobity.biochem.duke.edu/ 18879 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'evaluation of structure refinement' 18879 5 'structure evaluation' 18879 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18879 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18879 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 18879 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 18879 _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 $NMR_spectrometer_expt . . . . . . . . 1 $SP-B_residues_59-80_in_DPC_micelles isotropic . . 1 $315K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18879 1 2 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $SP-B_residues_59-80_in_DPC_micelles isotropic . . 1 $315K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18879 1 3 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $SP-B_residues_59-80_in_DPC_micelles isotropic . . 1 $315K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18879 1 4 '3D 1H-15N TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $SP-B_residues_59-80_in_DPC_micelles isotropic . . 1 $315K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18879 1 5 '3D 1H-15N NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $SP-B_residues_59-80_in_DPC_micelles isotropic . . 1 $315K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18879 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18879 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 18879 _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 TSP 'methyl protons' . . . . ppm 0 internal direct 1.000000000 . . . . . . . . . 18879 1 N 15 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 18879 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 18879 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $315K _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' . . . 18879 1 2 '2D 1H-1H TOCSY' . . . 18879 1 3 '2D 1H-1H NOESY' . . . 18879 1 4 '3D 1H-15N TOCSY' . . . 18879 1 5 '3D 1H-15N NOESY' . . . 18879 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 ASP HA H 1 4.650 0.010 . 1 . . . A 59 ASP HA . 18879 1 2 . 1 1 1 1 ASP HB2 H 1 3.045 0.005 . 2 . . . A 59 ASP HB2 . 18879 1 3 . 1 1 1 1 ASP HB3 H 1 3.045 0.005 . 2 . . . A 59 ASP HB3 . 18879 1 4 . 1 1 2 2 THR H H 1 8.767 0.002 . 1 . . . A 60 THR HN . 18879 1 5 . 1 1 2 2 THR HA H 1 4.510 0.010 . 1 . . . A 60 THR HA . 18879 1 6 . 1 1 2 2 THR HB H 1 4.480 0.010 . 1 . . . A 60 THR HB . 18879 1 7 . 1 1 2 2 THR HG21 H 1 1.275 0.010 . 1 . . . A 60 THR HG21 . 18879 1 8 . 1 1 2 2 THR HG22 H 1 1.275 0.010 . 1 . . . A 60 THR HG22 . 18879 1 9 . 1 1 2 2 THR HG23 H 1 1.275 0.010 . 1 . . . A 60 THR HG23 . 18879 1 10 . 1 1 2 2 THR N N 15 115.1 0.1 . 1 . . . A 60 THR N . 18879 1 11 . 1 1 3 3 LEU H H 1 8.908 0.002 . 1 . . . A 61 LEU HN . 18879 1 12 . 1 1 3 3 LEU HA H 1 4.156 0.005 . 1 . . . A 61 LEU HA . 18879 1 13 . 1 1 3 3 LEU HB2 H 1 1.875 0.010 . 2 . . . A 61 LEU HB2 . 18879 1 14 . 1 1 3 3 LEU HB3 H 1 1.800 0.005 . 2 . . . A 61 LEU HB3 . 18879 1 15 . 1 1 3 3 LEU HG H 1 1.666 0.010 . 1 . . . A 61 LEU HG . 18879 1 16 . 1 1 3 3 LEU HD11 H 1 0.918 0.003 . 2 . . . A 61 LEU HD11 . 18879 1 17 . 1 1 3 3 LEU HD12 H 1 0.918 0.003 . 2 . . . A 61 LEU HD12 . 18879 1 18 . 1 1 3 3 LEU HD13 H 1 0.918 0.003 . 2 . . . A 61 LEU HD13 . 18879 1 19 . 1 1 3 3 LEU HD21 H 1 0.965 0.003 . 2 . . . A 61 LEU HD21 . 18879 1 20 . 1 1 3 3 LEU HD22 H 1 0.965 0.003 . 2 . . . A 61 LEU HD22 . 18879 1 21 . 1 1 3 3 LEU HD23 H 1 0.965 0.003 . 2 . . . A 61 LEU HD23 . 18879 1 22 . 1 1 3 3 LEU N N 15 124.1 0.1 . 1 . . . A 61 LEU N . 18879 1 23 . 1 1 4 4 LEU H H 1 8.505 0.002 . 1 . . . A 62 LEU HN . 18879 1 24 . 1 1 4 4 LEU HA H 1 4.020 0.005 . 1 . . . A 62 LEU HA . 18879 1 25 . 1 1 4 4 LEU HB2 H 1 1.770 0.010 . 2 . . . A 62 LEU HB2 . 18879 1 26 . 1 1 4 4 LEU HB3 H 1 1.740 0.005 . 2 . . . A 62 LEU HB3 . 18879 1 27 . 1 1 4 4 LEU HG H 1 1.527 0.005 . 1 . . . A 62 LEU HG . 18879 1 28 . 1 1 4 4 LEU HD11 H 1 0.865 0.003 . 2 . . . A 62 LEU HD11 . 18879 1 29 . 1 1 4 4 LEU HD12 H 1 0.865 0.003 . 2 . . . A 62 LEU HD12 . 18879 1 30 . 1 1 4 4 LEU HD13 H 1 0.865 0.003 . 2 . . . A 62 LEU HD13 . 18879 1 31 . 1 1 4 4 LEU HD21 H 1 0.943 0.003 . 2 . . . A 62 LEU HD21 . 18879 1 32 . 1 1 4 4 LEU HD22 H 1 0.943 0.003 . 2 . . . A 62 LEU HD22 . 18879 1 33 . 1 1 4 4 LEU HD23 H 1 0.943 0.003 . 2 . . . A 62 LEU HD23 . 18879 1 34 . 1 1 4 4 LEU N N 15 117.9 0.1 . 1 . . . A 62 LEU N . 18879 1 35 . 1 1 5 5 GLY H H 1 8.060 0.003 . 1 . . . A 63 GLY HN . 18879 1 36 . 1 1 5 5 GLY HA2 H 1 3.935 0.010 . 2 . . . A 63 GLY HA2 . 18879 1 37 . 1 1 5 5 GLY HA3 H 1 3.775 0.010 . 2 . . . A 63 GLY HA3 . 18879 1 38 . 1 1 5 5 GLY N N 15 104.7 0.1 . 1 . . . A 63 GLY N . 18879 1 39 . 1 1 6 6 ARG H H 1 7.670 0.002 . 1 . . . A 64 ARG HN . 18879 1 40 . 1 1 6 6 ARG HA H 1 4.400 0.005 . 1 . . . A 64 ARG HA . 18879 1 41 . 1 1 6 6 ARG HB2 H 1 1.952 0.004 . 2 . . . A 64 ARG HB2 . 18879 1 42 . 1 1 6 6 ARG HB3 H 1 1.760 0.004 . 2 . . . A 64 ARG HB3 . 18879 1 43 . 1 1 6 6 ARG HG2 H 1 1.650 0.004 . 2 . . . A 64 ARG HG2 . 18879 1 44 . 1 1 6 6 ARG HG3 H 1 1.650 0.004 . 2 . . . A 64 ARG HG3 . 18879 1 45 . 1 1 6 6 ARG HD2 H 1 3.204 0.002 . 2 . . . A 64 ARG HD2 . 18879 1 46 . 1 1 6 6 ARG HD3 H 1 3.204 0.002 . 2 . . . A 64 ARG HD3 . 18879 1 47 . 1 1 6 6 ARG HE H 1 7.363 0.001 . 1 . . . A 64 ARG HE . 18879 1 48 . 1 1 6 6 ARG N N 15 117.2 0.1 . 1 . . . A 64 ARG N . 18879 1 49 . 1 1 6 6 ARG NE N 15 84.3 0.1 . 1 . . . A 64 ARG NE . 18879 1 50 . 1 1 7 7 ILE H H 1 8.005 0.003 . 1 . . . A 65 ILE HN . 18879 1 51 . 1 1 7 7 ILE HA H 1 4.092 0.004 . 1 . . . A 65 ILE HA . 18879 1 52 . 1 1 7 7 ILE HB H 1 1.940 0.005 . 1 . . . A 65 ILE HB . 18879 1 53 . 1 1 7 7 ILE HG12 H 1 1.300 0.003 . 2 . . . A 65 ILE HG12 . 18879 1 54 . 1 1 7 7 ILE HG13 H 1 1.255 0.003 . 2 . . . A 65 ILE HG13 . 18879 1 55 . 1 1 7 7 ILE HG21 H 1 0.910 0.003 . 1 . . . A 65 ILE HG21 . 18879 1 56 . 1 1 7 7 ILE HG22 H 1 0.910 0.003 . 1 . . . A 65 ILE HG22 . 18879 1 57 . 1 1 7 7 ILE HG23 H 1 0.910 0.003 . 1 . . . A 65 ILE HG23 . 18879 1 58 . 1 1 7 7 ILE HD11 H 1 0.840 0.003 . 1 . . . A 65 ILE HD11 . 18879 1 59 . 1 1 7 7 ILE HD12 H 1 0.840 0.003 . 1 . . . A 65 ILE HD12 . 18879 1 60 . 1 1 7 7 ILE HD13 H 1 0.840 0.003 . 1 . . . A 65 ILE HD13 . 18879 1 61 . 1 1 7 7 ILE N N 15 116.5 0.1 . 1 . . . A 65 ILE N . 18879 1 62 . 1 1 8 8 LEU H H 1 8.367 0.002 . 1 . . . A 66 LEU HN . 18879 1 63 . 1 1 8 8 LEU HA H 1 4.245 0.004 . 1 . . . A 66 LEU HA . 18879 1 64 . 1 1 8 8 LEU HB2 H 1 1.910 0.005 . 2 . . . A 66 LEU HB2 . 18879 1 65 . 1 1 8 8 LEU HB3 H 1 1.800 0.003 . 2 . . . A 66 LEU HB3 . 18879 1 66 . 1 1 8 8 LEU HG H 1 1.615 0.003 . 1 . . . A 66 LEU HG . 18879 1 67 . 1 1 8 8 LEU HD11 H 1 0.873 0.002 . 2 . . . A 66 LEU HD11 . 18879 1 68 . 1 1 8 8 LEU HD12 H 1 0.873 0.002 . 2 . . . A 66 LEU HD12 . 18879 1 69 . 1 1 8 8 LEU HD13 H 1 0.873 0.002 . 2 . . . A 66 LEU HD13 . 18879 1 70 . 1 1 8 8 LEU HD21 H 1 0.920 0.002 . 2 . . . A 66 LEU HD21 . 18879 1 71 . 1 1 8 8 LEU HD22 H 1 0.920 0.002 . 2 . . . A 66 LEU HD22 . 18879 1 72 . 1 1 8 8 LEU HD23 H 1 0.920 0.002 . 2 . . . A 66 LEU HD23 . 18879 1 73 . 1 1 8 8 LEU N N 15 119.7 0.1 . 1 . . . A 66 LEU N . 18879 1 74 . 1 1 9 9 PRO HB2 H 1 1.930 0.020 . 2 . . . A 67 PRO HB2 . 18879 1 75 . 1 1 9 9 PRO HB3 H 1 1.930 0.020 . 2 . . . A 67 PRO HB3 . 18879 1 76 . 1 1 9 9 PRO HD2 H 1 3.655 0.020 . 2 . . . A 67 PRO HD2 . 18879 1 77 . 1 1 9 9 PRO HD3 H 1 3.600 0.020 . 2 . . . A 67 PRO HD3 . 18879 1 78 . 1 1 10 10 GLN H H 1 7.245 0.003 . 1 . . . A 68 GLN HN . 18879 1 79 . 1 1 10 10 GLN HA H 1 4.055 0.004 . 1 . . . A 68 GLN HA . 18879 1 80 . 1 1 10 10 GLN HB2 H 1 2.220 0.002 . 2 . . . A 68 GLN HB2 . 18879 1 81 . 1 1 10 10 GLN HB3 H 1 2.130 0.002 . 2 . . . A 68 GLN HB3 . 18879 1 82 . 1 1 10 10 GLN HG2 H 1 2.477 0.002 . 2 . . . A 68 GLN HG2 . 18879 1 83 . 1 1 10 10 GLN HG3 H 1 2.445 0.002 . 2 . . . A 68 GLN HG3 . 18879 1 84 . 1 1 10 10 GLN HE21 H 1 6.840 0.003 . 2 . . . A 68 GLN HE21 . 18879 1 85 . 1 1 10 10 GLN HE22 H 1 7.460 0.003 . 2 . . . A 68 GLN HE22 . 18879 1 86 . 1 1 10 10 GLN N N 15 114.4 0.05 . 1 . . . A 68 GLN N . 18879 1 87 . 1 1 10 10 GLN NE2 N 15 110.9 0.1 . 1 . . . A 68 GLN NE2 . 18879 1 88 . 1 1 11 11 LEU H H 1 8.060 0.002 . 1 . . . A 69 LEU HN . 18879 1 89 . 1 1 11 11 LEU HA H 1 4.070 0.004 . 1 . . . A 69 LEU HA . 18879 1 90 . 1 1 11 11 LEU HB2 H 1 1.860 0.004 . 2 . . . A 69 LEU HB2 . 18879 1 91 . 1 1 11 11 LEU HB3 H 1 1.770 0.003 . 2 . . . A 69 LEU HB3 . 18879 1 92 . 1 1 11 11 LEU HG H 1 1.650 0.004 . 1 . . . A 69 LEU HG . 18879 1 93 . 1 1 11 11 LEU HD11 H 1 0.830 0.003 . 2 . . . A 69 LEU HD11 . 18879 1 94 . 1 1 11 11 LEU HD12 H 1 0.830 0.003 . 2 . . . A 69 LEU HD12 . 18879 1 95 . 1 1 11 11 LEU HD13 H 1 0.830 0.003 . 2 . . . A 69 LEU HD13 . 18879 1 96 . 1 1 11 11 LEU HD21 H 1 0.870 0.003 . 2 . . . A 69 LEU HD21 . 18879 1 97 . 1 1 11 11 LEU HD22 H 1 0.870 0.003 . 2 . . . A 69 LEU HD22 . 18879 1 98 . 1 1 11 11 LEU HD23 H 1 0.870 0.003 . 2 . . . A 69 LEU HD23 . 18879 1 99 . 1 1 11 11 LEU N N 15 119.1 0.1 . 1 . . . A 69 LEU N . 18879 1 100 . 1 1 12 12 VAL H H 1 8.328 0.002 . 1 . . . A 70 VAL HN . 18879 1 101 . 1 1 12 12 VAL HA H 1 3.535 0.005 . 1 . . . A 70 VAL HA . 18879 1 102 . 1 1 12 12 VAL HB H 1 2.140 0.004 . 1 . . . A 70 VAL HB . 18879 1 103 . 1 1 12 12 VAL HG11 H 1 1.020 0.003 . 2 . . . A 70 VAL HG11 . 18879 1 104 . 1 1 12 12 VAL HG12 H 1 1.020 0.003 . 2 . . . A 70 VAL HG12 . 18879 1 105 . 1 1 12 12 VAL HG13 H 1 1.020 0.003 . 2 . . . A 70 VAL HG13 . 18879 1 106 . 1 1 12 12 VAL HG21 H 1 0.930 0.003 . 2 . . . A 70 VAL HG21 . 18879 1 107 . 1 1 12 12 VAL HG22 H 1 0.930 0.003 . 2 . . . A 70 VAL HG22 . 18879 1 108 . 1 1 12 12 VAL HG23 H 1 0.930 0.003 . 2 . . . A 70 VAL HG23 . 18879 1 109 . 1 1 12 12 VAL N N 15 117.2 0.1 . 1 . . . A 70 VAL N . 18879 1 110 . 1 1 13 13 CYS H H 1 8.058 0.003 . 1 . . . A 71 CYS HN . 18879 1 111 . 1 1 13 13 CYS HA H 1 4.660 0.020 . 1 . . . A 71 CYS HA . 18879 1 112 . 1 1 13 13 CYS HB2 H 1 3.140 0.020 . 2 . . . A 71 CYS HB2 . 18879 1 113 . 1 1 13 13 CYS HB3 H 1 3.465 0.020 . 2 . . . A 71 CYS HB3 . 18879 1 114 . 1 1 13 13 CYS N N 15 116.8 0.1 . 1 . . . A 71 CYS N . 18879 1 115 . 1 1 14 14 ARG H H 1 7.771 0.002 . 1 . . . A 72 ARG HN . 18879 1 116 . 1 1 14 14 ARG HA H 1 4.370 0.005 . 1 . . . A 72 ARG HA . 18879 1 117 . 1 1 14 14 ARG HB2 H 1 1.940 0.005 . 2 . . . A 72 ARG HB2 . 18879 1 118 . 1 1 14 14 ARG HB3 H 1 1.940 0.005 . 2 . . . A 72 ARG HB3 . 18879 1 119 . 1 1 14 14 ARG HG2 H 1 1.760 0.005 . 2 . . . A 72 ARG HG2 . 18879 1 120 . 1 1 14 14 ARG HG3 H 1 1.760 0.005 . 2 . . . A 72 ARG HG3 . 18879 1 121 . 1 1 14 14 ARG HD2 H 1 3.193 0.002 . 2 . . . A 72 ARG HD2 . 18879 1 122 . 1 1 14 14 ARG HD3 H 1 3.193 0.002 . 2 . . . A 72 ARG HD3 . 18879 1 123 . 1 1 14 14 ARG HE H 1 7.582 0.002 . 1 . . . A 72 ARG HE . 18879 1 124 . 1 1 14 14 ARG N N 15 117.2 0.1 . 1 . . . A 72 ARG N . 18879 1 125 . 1 1 14 14 ARG NE N 15 84.3 0.1 . 1 . . . A 72 ARG NE . 18879 1 126 . 1 1 15 15 LEU H H 1 7.853 0.002 . 5 . . . A 73 LEU HN . 18879 1 127 . 1 1 15 15 LEU HA H 1 4.445 0.004 . 5 . . . A 73 LEU HA . 18879 1 128 . 1 1 15 15 LEU HB2 H 1 1.760 0.004 . 5 . . . A 73 LEU HB2 . 18879 1 129 . 1 1 15 15 LEU HB3 H 1 1.870 0.004 . 5 . . . A 73 LEU HB3 . 18879 1 130 . 1 1 15 15 LEU HG H 1 1.566 0.004 . 5 . . . A 73 LEU HG . 18879 1 131 . 1 1 15 15 LEU HD11 H 1 0.877 0.003 . 5 . . . A 73 LEU HD11 . 18879 1 132 . 1 1 15 15 LEU HD12 H 1 0.877 0.003 . 5 . . . A 73 LEU HD12 . 18879 1 133 . 1 1 15 15 LEU HD13 H 1 0.877 0.003 . 5 . . . A 73 LEU HD13 . 18879 1 134 . 1 1 15 15 LEU HD21 H 1 0.877 0.003 . 5 . . . A 73 LEU HD21 . 18879 1 135 . 1 1 15 15 LEU HD22 H 1 0.877 0.003 . 5 . . . A 73 LEU HD22 . 18879 1 136 . 1 1 15 15 LEU HD23 H 1 0.877 0.003 . 5 . . . A 73 LEU HD23 . 18879 1 137 . 1 1 15 15 LEU N N 15 115.3 0.1 . 5 . . . A 73 LEU N . 18879 1 138 . 1 1 16 16 VAL H H 1 7.706 0.002 . 1 . . . A 74 VAL HN . 18879 1 139 . 1 1 16 16 VAL HA H 1 4.350 0.004 . 1 . . . A 74 VAL HA . 18879 1 140 . 1 1 16 16 VAL HB H 1 2.335 0.004 . 1 . . . A 74 VAL HB . 18879 1 141 . 1 1 16 16 VAL HG11 H 1 1.055 0.002 . 2 . . . A 74 VAL HG11 . 18879 1 142 . 1 1 16 16 VAL HG12 H 1 1.055 0.002 . 2 . . . A 74 VAL HG12 . 18879 1 143 . 1 1 16 16 VAL HG13 H 1 1.055 0.002 . 2 . . . A 74 VAL HG13 . 18879 1 144 . 1 1 16 16 VAL HG21 H 1 0.936 0.003 . 2 . . . A 74 VAL HG21 . 18879 1 145 . 1 1 16 16 VAL HG22 H 1 0.936 0.003 . 2 . . . A 74 VAL HG22 . 18879 1 146 . 1 1 16 16 VAL HG23 H 1 0.936 0.003 . 2 . . . A 74 VAL HG23 . 18879 1 147 . 1 1 16 16 VAL N N 15 112.2 0.1 . 1 . . . A 74 VAL N . 18879 1 148 . 1 1 17 17 LEU H H 1 7.853 0.002 . 5 . . . A 75 LEU HN . 18879 1 149 . 1 1 17 17 LEU HA H 1 4.445 0.004 . 5 . . . A 75 LEU HA . 18879 1 150 . 1 1 17 17 LEU HB2 H 1 1.760 0.004 . 5 . . . A 75 LEU HB2 . 18879 1 151 . 1 1 17 17 LEU HB3 H 1 1.870 0.004 . 5 . . . A 75 LEU HB3 . 18879 1 152 . 1 1 17 17 LEU HG H 1 1.566 0.004 . 5 . . . A 75 LEU HG . 18879 1 153 . 1 1 17 17 LEU HD11 H 1 0.877 0.003 . 5 . . . A 75 LEU HD11 . 18879 1 154 . 1 1 17 17 LEU HD12 H 1 0.877 0.003 . 5 . . . A 75 LEU HD12 . 18879 1 155 . 1 1 17 17 LEU HD13 H 1 0.877 0.003 . 5 . . . A 75 LEU HD13 . 18879 1 156 . 1 1 17 17 LEU HD21 H 1 0.877 0.003 . 5 . . . A 75 LEU HD21 . 18879 1 157 . 1 1 17 17 LEU HD22 H 1 0.877 0.003 . 5 . . . A 75 LEU HD22 . 18879 1 158 . 1 1 17 17 LEU HD23 H 1 0.877 0.003 . 5 . . . A 75 LEU HD23 . 18879 1 159 . 1 1 17 17 LEU N N 15 115.3 0.1 . 5 . . . A 75 LEU N . 18879 1 160 . 1 1 18 18 ARG H H 1 7.913 0.002 . 1 . . . A 76 ARG HN . 18879 1 161 . 1 1 18 18 ARG HA H 1 4.475 0.004 . 1 . . . A 76 ARG HA . 18879 1 162 . 1 1 18 18 ARG HB2 H 1 1.710 0.005 . 2 . . . A 76 ARG HB2 . 18879 1 163 . 1 1 18 18 ARG HB3 H 1 1.850 0.002 . 2 . . . A 76 ARG HB3 . 18879 1 164 . 1 1 18 18 ARG HG2 H 1 1.560 0.005 . 2 . . . A 76 ARG HG2 . 18879 1 165 . 1 1 18 18 ARG HG3 H 1 1.630 0.004 . 2 . . . A 76 ARG HG3 . 18879 1 166 . 1 1 18 18 ARG HD2 H 1 3.178 0.002 . 2 . . . A 76 ARG HD2 . 18879 1 167 . 1 1 18 18 ARG HD3 H 1 3.178 0.002 . 2 . . . A 76 ARG HD3 . 18879 1 168 . 1 1 18 18 ARG HE H 1 7.313 0.002 . 1 . . . A 76 ARG HE . 18879 1 169 . 1 1 18 18 ARG N N 15 118.2 0.1 . 1 . . . A 76 ARG N . 18879 1 170 . 1 1 18 18 ARG NE N 15 85.0 0.1 . 1 . . . A 76 ARG NE . 18879 1 171 . 1 1 19 19 CYS H H 1 8.440 0.002 . 1 . . . A 77 CYS HN . 18879 1 172 . 1 1 19 19 CYS HA H 1 4.560 0.004 . 1 . . . A 77 CYS HA . 18879 1 173 . 1 1 19 19 CYS HB2 H 1 3.170 0.010 . 2 . . . A 77 CYS HB2 . 18879 1 174 . 1 1 19 19 CYS HB3 H 1 3.415 0.010 . 2 . . . A 77 CYS HB3 . 18879 1 175 . 1 1 19 19 CYS N N 15 120.6 0.1 . 1 . . . A 77 CYS N . 18879 1 176 . 1 1 20 20 SER H H 1 8.460 0.003 . 1 . . . A 78 SER HN . 18879 1 177 . 1 1 20 20 SER HA H 1 4.455 0.005 . 1 . . . A 78 SER HA . 18879 1 178 . 1 1 20 20 SER HB2 H 1 3.840 0.005 . 2 . . . A 78 SER HB2 . 18879 1 179 . 1 1 20 20 SER HB3 H 1 3.840 0.005 . 2 . . . A 78 SER HB3 . 18879 1 180 . 1 1 20 20 SER N N 15 116.3 0.1 . 1 . . . A 78 SER N . 18879 1 181 . 1 1 21 21 ILE H H 1 8.056 0.003 . 1 . . . A 79 ILE HN . 18879 1 182 . 1 1 21 21 ILE HA H 1 4.170 0.005 . 1 . . . A 79 ILE HA . 18879 1 183 . 1 1 21 21 ILE HB H 1 1.884 0.005 . 1 . . . A 79 ILE HB . 18879 1 184 . 1 1 21 21 ILE HG12 H 1 1.165 0.005 . 2 . . . A 79 ILE HG12 . 18879 1 185 . 1 1 21 21 ILE HG13 H 1 1.435 0.005 . 2 . . . A 79 ILE HG13 . 18879 1 186 . 1 1 21 21 ILE HG21 H 1 0.893 0.003 . 1 . . . A 79 ILE HG21 . 18879 1 187 . 1 1 21 21 ILE HG22 H 1 0.893 0.003 . 1 . . . A 79 ILE HG22 . 18879 1 188 . 1 1 21 21 ILE HG23 H 1 0.893 0.003 . 1 . . . A 79 ILE HG23 . 18879 1 189 . 1 1 21 21 ILE HD11 H 1 0.845 0.003 . 1 . . . A 79 ILE HD11 . 18879 1 190 . 1 1 21 21 ILE HD12 H 1 0.845 0.003 . 1 . . . A 79 ILE HD12 . 18879 1 191 . 1 1 21 21 ILE HD13 H 1 0.845 0.003 . 1 . . . A 79 ILE HD13 . 18879 1 192 . 1 1 21 21 ILE N N 15 121.0 0.1 . 1 . . . A 79 ILE N . 18879 1 193 . 1 1 22 22 ASP H H 1 8.353 0.002 . 1 . . . A 80 ASP HN . 18879 1 194 . 1 1 22 22 ASP HA H 1 4.720 0.005 . 1 . . . A 80 ASP HA . 18879 1 195 . 1 1 22 22 ASP HB2 H 1 2.780 0.006 . 2 . . . A 80 ASP HB2 . 18879 1 196 . 1 1 22 22 ASP HB3 H 1 2.930 0.006 . 2 . . . A 80 ASP HB3 . 18879 1 197 . 1 1 22 22 ASP N N 15 121.0 0.1 . 1 . . . A 80 ASP N . 18879 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 126 18879 1 1 148 18879 1 2 127 18879 1 2 149 18879 1 3 128 18879 1 3 129 18879 1 3 150 18879 1 3 151 18879 1 4 130 18879 1 4 152 18879 1 5 131 18879 1 5 132 18879 1 5 133 18879 1 5 134 18879 1 5 135 18879 1 5 136 18879 1 5 153 18879 1 5 154 18879 1 5 155 18879 1 5 156 18879 1 5 157 18879 1 5 158 18879 1 6 137 18879 1 6 159 18879 1 stop_ save_