data_11580 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11580 _Entry.Title ; NMR Structures and Localization of Potential Fusion Peptides and Pre-transmembrane Region of SARS-CoV: Implications in Membrane Fusion ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-11-05 _Entry.Accession_date 2014-11-05 _Entry.Last_release_date 2016-07-13 _Entry.Original_release_date 2016-07-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.61 _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.ORCID _Entry_author.Entry_ID 1 Mukesh Mahajan . . . . 11580 2 Surajit Bhattacharjya . . . . 11580 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' . 11580 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Fusion peptide' . 11580 SARS-CoV . 11580 Structure . 11580 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11580 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 17 11580 '1H chemical shifts' 119 11580 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 . . 2016-07-13 . original BMRB . 11580 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 11581 'Pre transmembrane domain in DPC micelles' 11580 BMRB 11582 'Internal fusion peptide in DPC micelles' 11580 PDB 2RUM 'BMRB Entry Tracking System' 11580 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11580 _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 ; NMR Structures and Localization of Potential Fusion Peptides and Pre-transmembrane Region of SARS-CoV: Implications in Membrane Fusion ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Mukesh Mahajan . . . . 11580 1 2 Surajit Bhattacharjya . . . . 11580 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11580 _Assembly.ID 1 _Assembly.Name 'Fusion peptide in DPC micelles' _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 'Fusion peptide' 1 $Fusion_Peptide A . yes native no no . . . 11580 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Fusion_Peptide _Entity.Sf_category entity _Entity.Sf_framecode Fusion_Peptide _Entity.Entry_ID 11580 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Fusion_Peptide _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 ; MWKTPTLKYFGGFNFSQIL ; _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 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2280.706 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 MET . 11580 1 2 2 TRP . 11580 1 3 3 LYS . 11580 1 4 4 THR . 11580 1 5 5 PRO . 11580 1 6 6 THR . 11580 1 7 7 LEU . 11580 1 8 8 LYS . 11580 1 9 9 TYR . 11580 1 10 10 PHE . 11580 1 11 11 GLY . 11580 1 12 12 GLY . 11580 1 13 13 PHE . 11580 1 14 14 ASN . 11580 1 15 15 PHE . 11580 1 16 16 SER . 11580 1 17 17 GLN . 11580 1 18 18 ILE . 11580 1 19 19 LEU . 11580 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 11580 1 . TRP 2 2 11580 1 . LYS 3 3 11580 1 . THR 4 4 11580 1 . PRO 5 5 11580 1 . THR 6 6 11580 1 . LEU 7 7 11580 1 . LYS 8 8 11580 1 . TYR 9 9 11580 1 . PHE 10 10 11580 1 . GLY 11 11 11580 1 . GLY 12 12 11580 1 . PHE 13 13 11580 1 . ASN 14 14 11580 1 . PHE 15 15 11580 1 . SER 16 16 11580 1 . GLN 17 17 11580 1 . ILE 18 18 11580 1 . LEU 19 19 11580 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 11580 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Fusion_Peptide . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 11580 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 11580 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Fusion_Peptide . 'chemical synthesis' . . . . . . . . . . . . . . . . 11580 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11580 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'Fusion peptide in DPC 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 DPC '[U-99% 2H]' . . . . . . 125 . . mM . . . . 11580 1 2 'Fusion Peptide' 'natural abundance' . . 1 $Fusion_Peptide . peptide 0.5 . . mM . . . . 11580 1 3 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 11580 1 4 D2O '[U-100% 2H]' . . . . . solvent 10 . . % . . . . 11580 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 11580 _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 4.7 . pH 11580 1 temperature 315 . K 11580 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11580 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 11580 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Structure calculation' 11580 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11580 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11580 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11580 2 'data analysis' 11580 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Avance_II _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Avance_II _NMR_spectrometer.Entry_ID 11580 _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 11580 _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 Avance_II Bruker Avance . 600 . . . 11580 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 11580 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $Avance_II . . . . . . . . . . . . . . . . 11580 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $Avance_II . . . . . . . . . . . . . . . . 11580 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $Avance_II . . . . . . . . . . . . . . . . 11580 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 11580 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 11580 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 11580 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 11580 _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-1H TOCSY' 1 $sample_1 anisotropic 11580 1 2 '2D 1H-1H NOESY' 1 $sample_1 anisotropic 11580 1 3 '2D 1H-13C HSQC' 1 $sample_1 anisotropic 11580 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 TRP CA C 13 52.112 . . 1 . . . A 2 TRP CA . 11580 1 2 . 1 1 2 2 TRP H H 1 8.468 . . 1 . . . A 2 TRP H . 11580 1 3 . 1 1 2 2 TRP HA H 1 4.690 . . 1 . . . A 2 TRP HA . 11580 1 4 . 1 1 2 2 TRP HD1 H 1 7.323 . . 1 . . . A 2 TRP HD1 . 11580 1 5 . 1 1 2 2 TRP HE1 H 1 10.503 . . 1 . . . A 2 TRP HE1 . 11580 1 6 . 1 1 2 2 TRP HE3 H 1 7.547 . . 1 . . . A 2 TRP HE3 . 11580 1 7 . 1 1 2 2 TRP HB2 H 1 3.239 . . 2 . . . A 2 TRP HB2 . 11580 1 8 . 1 1 2 2 TRP HB3 H 1 3.239 . . 2 . . . A 2 TRP HB3 . 11580 1 9 . 1 1 3 3 LYS CA C 13 50.648 . . 1 . . . A 3 LYS CA . 11580 1 10 . 1 1 3 3 LYS H H 1 8.153 . . 1 . . . A 3 LYS H . 11580 1 11 . 1 1 3 3 LYS HA H 1 4.314 . . 1 . . . A 3 LYS HA . 11580 1 12 . 1 1 3 3 LYS HB2 H 1 1.738 . . 2 . . . A 3 LYS HB2 . 11580 1 13 . 1 1 3 3 LYS HB3 H 1 1.636 . . 2 . . . A 3 LYS HB3 . 11580 1 14 . 1 1 3 3 LYS HG2 H 1 1.295 . . 2 . . . A 3 LYS HG2 . 11580 1 15 . 1 1 3 3 LYS HG3 H 1 1.295 . . 2 . . . A 3 LYS HG3 . 11580 1 16 . 1 1 4 4 THR CA C 13 63.744 . . 1 . . . A 4 THR CA . 11580 1 17 . 1 1 4 4 THR H H 1 7.971 . . 1 . . . A 4 THR H . 11580 1 18 . 1 1 4 4 THR HA H 1 4.138 . . 1 . . . A 4 THR HA . 11580 1 19 . 1 1 4 4 THR HB H 1 3.666 . . 1 . . . A 4 THR HB . 11580 1 20 . 1 1 4 4 THR HG21 H 1 1.257 . . 1 . . . A 4 THR HG21 . 11580 1 21 . 1 1 4 4 THR HG22 H 1 1.257 . . 1 . . . A 4 THR HG22 . 11580 1 22 . 1 1 4 4 THR HG23 H 1 1.257 . . 1 . . . A 4 THR HG23 . 11580 1 23 . 1 1 5 5 PRO HB3 H 1 2.240 . . 2 . . . A 5 PRO HB3 . 11580 1 24 . 1 1 5 5 PRO HB2 H 1 1.923 . . 2 . . . A 5 PRO HB2 . 11580 1 25 . 1 1 6 6 THR CA C 13 64.364 . . 1 . . . A 6 THR CA . 11580 1 26 . 1 1 6 6 THR H H 1 7.920 . . 1 . . . A 6 THR H . 11580 1 27 . 1 1 6 6 THR HA H 1 4.267 . . 1 . . . A 6 THR HA . 11580 1 28 . 1 1 6 6 THR HG21 H 1 1.230 . . 1 . . . A 6 THR HG21 . 11580 1 29 . 1 1 6 6 THR HG22 H 1 1.230 . . 1 . . . A 6 THR HG22 . 11580 1 30 . 1 1 6 6 THR HG23 H 1 1.230 . . 1 . . . A 6 THR HG23 . 11580 1 31 . 1 1 7 7 LEU CA C 13 57.068 . . 1 . . . A 7 LEU CA . 11580 1 32 . 1 1 7 7 LEU H H 1 8.351 . . 1 . . . A 7 LEU H . 11580 1 33 . 1 1 7 7 LEU HA H 1 4.312 . . 1 . . . A 7 LEU HA . 11580 1 34 . 1 1 7 7 LEU HG H 1 1.643 . . 1 . . . A 7 LEU HG . 11580 1 35 . 1 1 7 7 LEU HB2 H 1 1.763 . . 2 . . . A 7 LEU HB2 . 11580 1 36 . 1 1 7 7 LEU HB3 H 1 1.763 . . 2 . . . A 7 LEU HB3 . 11580 1 37 . 1 1 7 7 LEU HD11 H 1 1.233 . . 2 . . . A 7 LEU HD11 . 11580 1 38 . 1 1 7 7 LEU HD12 H 1 1.233 . . 2 . . . A 7 LEU HD12 . 11580 1 39 . 1 1 7 7 LEU HD13 H 1 1.233 . . 2 . . . A 7 LEU HD13 . 11580 1 40 . 1 1 7 7 LEU HD21 H 1 0.919 . . 2 . . . A 7 LEU HD21 . 11580 1 41 . 1 1 7 7 LEU HD22 H 1 0.919 . . 2 . . . A 7 LEU HD22 . 11580 1 42 . 1 1 7 7 LEU HD23 H 1 0.919 . . 2 . . . A 7 LEU HD23 . 11580 1 43 . 1 1 8 8 LYS CA C 13 52.648 . . 1 . . . A 8 LYS CA . 11580 1 44 . 1 1 8 8 LYS H H 1 8.071 . . 1 . . . A 8 LYS H . 11580 1 45 . 1 1 8 8 LYS HA H 1 4.075 . . 1 . . . A 8 LYS HA . 11580 1 46 . 1 1 8 8 LYS HB2 H 1 1.701 . . 2 . . . A 8 LYS HB2 . 11580 1 47 . 1 1 8 8 LYS HB3 H 1 1.701 . . 2 . . . A 8 LYS HB3 . 11580 1 48 . 1 1 8 8 LYS HG2 H 1 1.239 . . 2 . . . A 8 LYS HG2 . 11580 1 49 . 1 1 8 8 LYS HG3 H 1 1.239 . . 2 . . . A 8 LYS HG3 . 11580 1 50 . 1 1 9 9 TYR CA C 13 50.633 . . 1 . . . A 9 TYR CA . 11580 1 51 . 1 1 9 9 TYR H H 1 7.716 . . 1 . . . A 9 TYR H . 11580 1 52 . 1 1 9 9 TYR HA H 1 4.285 . . 1 . . . A 9 TYR HA . 11580 1 53 . 1 1 9 9 TYR HB2 H 1 2.787 . . 2 . . . A 9 TYR HB2 . 11580 1 54 . 1 1 9 9 TYR HB3 H 1 2.787 . . 2 . . . A 9 TYR HB3 . 11580 1 55 . 1 1 9 9 TYR HD2 H 1 6.780 . . 1 . . . A 9 TYR HD2 . 11580 1 56 . 1 1 9 9 TYR HD1 H 1 6.780 . . 1 . . . A 9 TYR HD1 . 11580 1 57 . 1 1 9 9 TYR HE2 H 1 6.718 . . 1 . . . A 9 TYR HE2 . 11580 1 58 . 1 1 9 9 TYR HE1 H 1 6.718 . . 1 . . . A 9 TYR HE1 . 11580 1 59 . 1 1 10 10 PHE CA C 13 53.095 . . 1 . . . A 10 PHE CA . 11580 1 60 . 1 1 10 10 PHE H H 1 7.812 . . 1 . . . A 10 PHE H . 11580 1 61 . 1 1 10 10 PHE HA H 1 4.480 . . 1 . . . A 10 PHE HA . 11580 1 62 . 1 1 10 10 PHE HB2 H 1 3.353 . . 2 . . . A 10 PHE HB2 . 11580 1 63 . 1 1 10 10 PHE HB3 H 1 3.039 . . 2 . . . A 10 PHE HB3 . 11580 1 64 . 1 1 10 10 PHE HD2 H 1 7.261 . . 1 . . . A 10 PHE HD2 . 11580 1 65 . 1 1 10 10 PHE HD1 H 1 7.261 . . 1 . . . A 10 PHE HD1 . 11580 1 66 . 1 1 10 10 PHE HE2 H 1 7.217 . . 1 . . . A 10 PHE HE2 . 11580 1 67 . 1 1 10 10 PHE HE1 H 1 7.217 . . 1 . . . A 10 PHE HE1 . 11580 1 68 . 1 1 11 11 GLY CA C 13 40.972 . . 1 . . . A 11 GLY CA . 11580 1 69 . 1 1 11 11 GLY H H 1 7.923 . . 1 . . . A 11 GLY H . 11580 1 70 . 1 1 11 11 GLY HA2 H 1 3.903 . . 2 . . . A 11 GLY HA2 . 11580 1 71 . 1 1 11 11 GLY HA3 H 1 3.903 . . 2 . . . A 11 GLY HA3 . 11580 1 72 . 1 1 12 12 GLY CA C 13 39.805 . . 1 . . . A 12 GLY CA . 11580 1 73 . 1 1 12 12 GLY H H 1 8.083 . . 1 . . . A 12 GLY H . 11580 1 74 . 1 1 12 12 GLY HA2 H 1 3.937 . . 2 . . . A 12 GLY HA2 . 11580 1 75 . 1 1 12 12 GLY HA3 H 1 3.782 . . 2 . . . A 12 GLY HA3 . 11580 1 76 . 1 1 13 13 PHE CA C 13 52.307 . . 1 . . . A 13 PHE CA . 11580 1 77 . 1 1 13 13 PHE H H 1 7.653 . . 1 . . . A 13 PHE H . 11580 1 78 . 1 1 13 13 PHE HA H 1 4.423 . . 1 . . . A 13 PHE HA . 11580 1 79 . 1 1 13 13 PHE HB2 H 1 2.870 . . 2 . . . A 13 PHE HB2 . 11580 1 80 . 1 1 13 13 PHE HB3 H 1 2.720 . . 2 . . . A 13 PHE HB3 . 11580 1 81 . 1 1 13 13 PHE HD1 H 1 7.031 . . 1 . . . A 13 PHE HD1 . 11580 1 82 . 1 1 13 13 PHE HD2 H 1 7.031 . . 1 . . . A 13 PHE HD2 . 11580 1 83 . 1 1 13 13 PHE HE1 H 1 7.077 . . 1 . . . A 13 PHE HE1 . 11580 1 84 . 1 1 13 13 PHE HE2 H 1 7.077 . . 1 . . . A 13 PHE HE2 . 11580 1 85 . 1 1 14 14 ASN CA C 13 46.689 . . 1 . . . A 14 ASN CA . 11580 1 86 . 1 1 14 14 ASN H H 1 8.247 . . 1 . . . A 14 ASN H . 11580 1 87 . 1 1 14 14 ASN HA H 1 4.753 . . 1 . . . A 14 ASN HA . 11580 1 88 . 1 1 14 14 ASN HB2 H 1 2.879 . . 2 . . . A 14 ASN HB2 . 11580 1 89 . 1 1 14 14 ASN HB3 H 1 2.686 . . 2 . . . A 14 ASN HB3 . 11580 1 90 . 1 1 14 14 ASN HD22 H 1 7.563 . . 2 . . . A 14 ASN HD22 . 11580 1 91 . 1 1 14 14 ASN HD21 H 1 6.859 . . 2 . . . A 14 ASN HD21 . 11580 1 92 . 1 1 15 15 PHE CA C 13 54.171 . . 1 . . . A 15 PHE CA . 11580 1 93 . 1 1 15 15 PHE H H 1 8.556 . . 1 . . . A 15 PHE H . 11580 1 94 . 1 1 15 15 PHE HA H 1 4.256 . . 1 . . . A 15 PHE HA . 11580 1 95 . 1 1 15 15 PHE HB2 H 1 3.109 . . 2 . . . A 15 PHE HB2 . 11580 1 96 . 1 1 15 15 PHE HB3 H 1 3.109 . . 2 . . . A 15 PHE HB3 . 11580 1 97 . 1 1 15 15 PHE HD1 H 1 7.270 . . 1 . . . A 15 PHE HD1 . 11580 1 98 . 1 1 15 15 PHE HD2 H 1 7.270 . . 1 . . . A 15 PHE HD2 . 11580 1 99 . 1 1 15 15 PHE HE1 H 1 7.080 . . 1 . . . A 15 PHE HE1 . 11580 1 100 . 1 1 15 15 PHE HE2 H 1 7.080 . . 1 . . . A 15 PHE HE2 . 11580 1 101 . 1 1 16 16 SER CA C 13 56.216 . . 1 . . . A 16 SER CA . 11580 1 102 . 1 1 16 16 SER H H 1 8.527 . . 1 . . . A 16 SER H . 11580 1 103 . 1 1 16 16 SER HA H 1 4.116 . . 1 . . . A 16 SER HA . 11580 1 104 . 1 1 16 16 SER HB2 H 1 3.936 . . 2 . . . A 16 SER HB2 . 11580 1 105 . 1 1 16 16 SER HB3 H 1 3.936 . . 2 . . . A 16 SER HB3 . 11580 1 106 . 1 1 17 17 GLN CA C 13 52.022 . . 1 . . . A 17 GLN CA . 11580 1 107 . 1 1 17 17 GLN H H 1 7.769 . . 1 . . . A 17 GLN H . 11580 1 108 . 1 1 17 17 GLN HA H 1 4.170 . . 1 . . . A 17 GLN HA . 11580 1 109 . 1 1 17 17 GLN HB2 H 1 2.338 . . 2 . . . A 17 GLN HB2 . 11580 1 110 . 1 1 17 17 GLN HB3 H 1 2.067 . . 2 . . . A 17 GLN HB3 . 11580 1 111 . 1 1 17 17 GLN HE22 H 1 7.428 . . 2 . . . A 17 GLN HE22 . 11580 1 112 . 1 1 17 17 GLN HE21 H 1 6.755 . . 2 . . . A 17 GLN HE21 . 11580 1 113 . 1 1 18 18 ILE CA C 13 57.518 . . 1 . . . A 18 ILE CA . 11580 1 114 . 1 1 18 18 ILE H H 1 7.559 . . 1 . . . A 18 ILE H . 11580 1 115 . 1 1 18 18 ILE HA H 1 4.012 . . 1 . . . A 18 ILE HA . 11580 1 116 . 1 1 18 18 ILE HB H 1 1.909 . . 1 . . . A 18 ILE HB . 11580 1 117 . 1 1 18 18 ILE HG12 H 1 1.633 . . 2 . . . A 18 ILE HG12 . 11580 1 118 . 1 1 18 18 ILE HG13 H 1 1.273 . . 2 . . . A 18 ILE HG13 . 11580 1 119 . 1 1 18 18 ILE HD11 H 1 0.888 . . 1 . . . A 18 ILE HD11 . 11580 1 120 . 1 1 18 18 ILE HD12 H 1 0.888 . . 1 . . . A 18 ILE HD12 . 11580 1 121 . 1 1 18 18 ILE HD13 H 1 0.888 . . 1 . . . A 18 ILE HD13 . 11580 1 122 . 1 1 18 18 ILE HG21 H 1 0.937 . . 1 . . . A 18 ILE HG21 . 11580 1 123 . 1 1 18 18 ILE HG22 H 1 0.937 . . 1 . . . A 18 ILE HG22 . 11580 1 124 . 1 1 18 18 ILE HG23 H 1 0.937 . . 1 . . . A 18 ILE HG23 . 11580 1 125 . 1 1 19 19 LEU CA C 13 55.413 . . 1 . . . A 19 LEU CA . 11580 1 126 . 1 1 19 19 LEU H H 1 7.557 . . 1 . . . A 19 LEU H . 11580 1 127 . 1 1 19 19 LEU HA H 1 4.248 . . 1 . . . A 19 LEU HA . 11580 1 128 . 1 1 19 19 LEU HG H 1 1.607 . . 1 . . . A 19 LEU HG . 11580 1 129 . 1 1 19 19 LEU HB2 H 1 1.700 . . 2 . . . A 19 LEU HB2 . 11580 1 130 . 1 1 19 19 LEU HB3 H 1 1.700 . . 2 . . . A 19 LEU HB3 . 11580 1 131 . 1 1 19 19 LEU HD11 H 1 0.873 . . 2 . . . A 19 LEU HD11 . 11580 1 132 . 1 1 19 19 LEU HD12 H 1 0.873 . . 2 . . . A 19 LEU HD12 . 11580 1 133 . 1 1 19 19 LEU HD13 H 1 0.873 . . 2 . . . A 19 LEU HD13 . 11580 1 134 . 1 1 19 19 LEU HD21 H 1 0.873 . . 2 . . . A 19 LEU HD21 . 11580 1 135 . 1 1 19 19 LEU HD22 H 1 0.873 . . 2 . . . A 19 LEU HD22 . 11580 1 136 . 1 1 19 19 LEU HD23 H 1 0.873 . . 2 . . . A 19 LEU HD23 . 11580 1 stop_ save_