data_51962 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51962 _Entry.Title ; 1H Chemical Shift Assignments for amyloidogenic SEM1(86-107) peptide in solution with dodecylphosphocholine micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-05-15 _Entry.Accession_date 2023-05-15 _Entry.Last_release_date 2023-05-15 _Entry.Original_release_date 2023-05-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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 Dmitriy Blokhin . S. . . 51962 2 Daria Sanchugova . A. . . 51962 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . KFU . 51962 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51962 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 143 51962 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 . . 2023-05-18 . original BMRB . 51962 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51963 '1H chemical shifts of amyloidogenic SEM1(86-107) peptide' 51962 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51962 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Spatial structure of the fibril-forming SEM1(86-107) peptide in a complex with dodecylphosphocholine micelles ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Russian Chemical Bulletin' _Citation.Journal_name_full . _Citation.Journal_volume 70 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2422 _Citation.Page_last 2426 _Citation.Year 2022 _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 Dmitriy Blokhin . S. . . 51962 1 2 Daria Sanchugova . A. . . 51962 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51962 _Assembly.ID 1 _Assembly.Name 'SEM1(86-107) peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 4941.3959 _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 'SEM1(86-107) peptide' 1 $entity_1 . . yes 'intrinsically disordered' no no . . . 51962 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51962 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DLNALHKTTKSQRHLGGSQQ LL ; _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 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 86 ASP . 51962 1 2 87 LEU . 51962 1 3 88 ASN . 51962 1 4 89 ALA . 51962 1 5 90 LEU . 51962 1 6 91 HIS . 51962 1 7 92 LYS . 51962 1 8 93 THR . 51962 1 9 94 THR . 51962 1 10 95 LYS . 51962 1 11 96 SER . 51962 1 12 97 GLN . 51962 1 13 98 ARG . 51962 1 14 99 HIS . 51962 1 15 100 LEU . 51962 1 16 101 GLY . 51962 1 17 102 GLY . 51962 1 18 103 SER . 51962 1 19 104 GLN . 51962 1 20 105 GLN . 51962 1 21 106 LEU . 51962 1 22 107 LEU . 51962 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 51962 1 . LEU 2 2 51962 1 . ASN 3 3 51962 1 . ALA 4 4 51962 1 . LEU 5 5 51962 1 . HIS 6 6 51962 1 . LYS 7 7 51962 1 . THR 8 8 51962 1 . THR 9 9 51962 1 . LYS 10 10 51962 1 . SER 11 11 51962 1 . GLN 12 12 51962 1 . ARG 13 13 51962 1 . HIS 14 14 51962 1 . LEU 15 15 51962 1 . GLY 16 16 51962 1 . GLY 17 17 51962 1 . SER 18 18 51962 1 . GLN 19 19 51962 1 . GLN 20 20 51962 1 . LEU 21 21 51962 1 . LEU 22 22 51962 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51962 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51962 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51962 _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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 51962 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51962 _Sample.ID 1 _Sample.Name SEM1(86-107) _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O + dodecylphosphocholine' _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 'SEM1(86-107) peptide' 'natural abundance' . . 1 $entity_1 . . 0.9 . . mM . . . . 51962 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 51962 _Sample_condition_list.ID 1 _Sample_condition_list.Name Set1 _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 3.2 . pH 51962 1 temperature 298 . K 51962 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51962 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.470 _Software.DOI . _Software.Details 'NMRFAM-SPARKY assignment and data analysis application' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51962 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51962 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'BRUKER AVANCE III 700MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51962 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51962 1 2 '2D 1H-1H ROESY' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51962 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51962 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Ref1 _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 . . . . . 51962 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51962 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51962 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51962 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'assigned chem shift list' _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 $chem_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' . . . 51962 1 2 '2D 1H-1H ROESY' . . . 51962 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51962 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 LEU H H 1 8.808 0.001 . . . . . . . 87 LEU HN . 51962 1 2 . 1 . 1 2 2 LEU HA H 1 4.211 0.002 . . . . . . . 87 LEU HA . 51962 1 3 . 1 . 1 2 2 LEU HB2 H 1 1.590 0.001 . . . . . . . 87 LEU HB# . 51962 1 4 . 1 . 1 2 2 LEU HB3 H 1 1.590 0.001 . . . . . . . 87 LEU HB# . 51962 1 5 . 1 . 1 2 2 LEU HG H 1 1.519 0.003 . . . . . . . 87 LEU HG . 51962 1 6 . 1 . 1 2 2 LEU HD11 H 1 0.848 0.000 . . . . . . . 87 LEU HD1# . 51962 1 7 . 1 . 1 2 2 LEU HD12 H 1 0.848 0.000 . . . . . . . 87 LEU HD1# . 51962 1 8 . 1 . 1 2 2 LEU HD13 H 1 0.848 0.000 . . . . . . . 87 LEU HD1# . 51962 1 9 . 1 . 1 2 2 LEU HD21 H 1 0.802 0.000 . . . . . . . 87 LEU HD2# . 51962 1 10 . 1 . 1 2 2 LEU HD22 H 1 0.802 0.000 . . . . . . . 87 LEU HD2# . 51962 1 11 . 1 . 1 2 2 LEU HD23 H 1 0.802 0.000 . . . . . . . 87 LEU HD2# . 51962 1 12 . 1 . 1 3 3 ASN H H 1 8.380 0.010 . . . . . . . 88 ASN HN . 51962 1 13 . 1 . 1 3 3 ASN HA H 1 4.459 0.002 . . . . . . . 88 ASN HA . 51962 1 14 . 1 . 1 3 3 ASN HB2 H 1 2.717 0.001 . . . . . . . 88 ASN HB# . 51962 1 15 . 1 . 1 3 3 ASN HB3 H 1 2.717 0.001 . . . . . . . 88 ASN HB# . 51962 1 16 . 1 . 1 3 3 ASN HD21 H 1 7.649 0.001 . . . . . . . 88 ASN HD21 . 51962 1 17 . 1 . 1 3 3 ASN HD22 H 1 6.864 0.000 . . . . . . . 88 ASN HD22 . 51962 1 18 . 1 . 1 4 4 ALA H H 1 8.054 0.001 . . . . . . . 89 ALA HN . 51962 1 19 . 1 . 1 4 4 ALA HA H 1 4.117 0.000 . . . . . . . 89 ALA HA . 51962 1 20 . 1 . 1 4 4 ALA HB1 H 1 1.311 0.001 . . . . . . . 89 ALA HB# . 51962 1 21 . 1 . 1 4 4 ALA HB2 H 1 1.311 0.001 . . . . . . . 89 ALA HB# . 51962 1 22 . 1 . 1 4 4 ALA HB3 H 1 1.311 0.001 . . . . . . . 89 ALA HB# . 51962 1 23 . 1 . 1 5 5 LEU H H 1 7.871 0.001 . . . . . . . 90 LEU HN . 51962 1 24 . 1 . 1 5 5 LEU HA H 1 4.129 0.003 . . . . . . . 90 LEU HA . 51962 1 25 . 1 . 1 5 5 LEU HB2 H 1 1.556 0.003 . . . . . . . 90 LEU HB1 . 51962 1 26 . 1 . 1 5 5 LEU HB3 H 1 1.514 0.002 . . . . . . . 90 LEU HB2 . 51962 1 27 . 1 . 1 5 5 LEU HG H 1 1.418 0.000 . . . . . . . 90 LEU HG . 51962 1 28 . 1 . 1 5 5 LEU HD11 H 1 0.827 0.000 . . . . . . . 90 LEU HD1# . 51962 1 29 . 1 . 1 5 5 LEU HD12 H 1 0.827 0.000 . . . . . . . 90 LEU HD1# . 51962 1 30 . 1 . 1 5 5 LEU HD13 H 1 0.827 0.000 . . . . . . . 90 LEU HD1# . 51962 1 31 . 1 . 1 5 5 LEU HD21 H 1 0.759 0.000 . . . . . . . 90 LEU HD2# . 51962 1 32 . 1 . 1 5 5 LEU HD22 H 1 0.759 0.000 . . . . . . . 90 LEU HD2# . 51962 1 33 . 1 . 1 5 5 LEU HD23 H 1 0.759 0.000 . . . . . . . 90 LEU HD2# . 51962 1 34 . 1 . 1 6 6 HIS H H 1 8.146 0.001 . . . . . . . 91 HIS HN . 51962 1 35 . 1 . 1 6 6 HIS HA H 1 4.591 0.004 . . . . . . . 91 HIS HA . 51962 1 36 . 1 . 1 6 6 HIS HB2 H 1 3.211 0.000 . . . . . . . 91 HIS HB1 . 51962 1 37 . 1 . 1 6 6 HIS HB3 H 1 3.086 0.000 . . . . . . . 91 HIS HB2 . 51962 1 38 . 1 . 1 7 7 LYS H H 1 8.310 0.000 . . . . . . . 92 LYS HN . 51962 1 39 . 1 . 1 7 7 LYS HA H 1 4.241 0.007 . . . . . . . 92 LYS HA . 51962 1 40 . 1 . 1 7 7 LYS HB2 H 1 1.760 0.000 . . . . . . . 92 LYS HB1 . 51962 1 41 . 1 . 1 7 7 LYS HB3 H 1 1.681 0.001 . . . . . . . 92 LYS HB2 . 51962 1 42 . 1 . 1 7 7 LYS HG2 H 1 1.366 0.000 . . . . . . . 92 LYS HG1 . 51962 1 43 . 1 . 1 7 7 LYS HG3 H 1 1.348 0.000 . . . . . . . 92 LYS HG2 . 51962 1 44 . 1 . 1 7 7 LYS HD2 H 1 1.584 0.000 . . . . . . . 92 LYS HD# . 51962 1 45 . 1 . 1 7 7 LYS HD3 H 1 1.584 0.000 . . . . . . . 92 LYS HD# . 51962 1 46 . 1 . 1 7 7 LYS HE2 H 1 2.889 0.000 . . . . . . . 92 LYS HE# . 51962 1 47 . 1 . 1 7 7 LYS HE3 H 1 2.889 0.000 . . . . . . . 92 LYS HE# . 51962 1 48 . 1 . 1 8 8 THR H H 1 8.157 0.004 . . . . . . . 93 THR HN . 51962 1 49 . 1 . 1 8 8 THR HA H 1 4.268 0.001 . . . . . . . 93 THR HA . 51962 1 50 . 1 . 1 8 8 THR HB H 1 4.157 0.001 . . . . . . . 93 THR HB . 51962 1 51 . 1 . 1 8 8 THR HG21 H 1 1.125 0.000 . . . . . . . 93 THR HG# . 51962 1 52 . 1 . 1 8 8 THR HG22 H 1 1.125 0.000 . . . . . . . 93 THR HG# . 51962 1 53 . 1 . 1 8 8 THR HG23 H 1 1.125 0.000 . . . . . . . 93 THR HG# . 51962 1 54 . 1 . 1 9 9 THR H H 1 8.178 0.006 . . . . . . . 94 THR HN . 51962 1 55 . 1 . 1 9 9 THR HA H 1 4.338 0.002 . . . . . . . 94 THR HA . 51962 1 56 . 1 . 1 9 9 THR HB H 1 4.155 0.000 . . . . . . . 94 THR HB . 51962 1 57 . 1 . 1 9 9 THR HG21 H 1 1.125 0.000 . . . . . . . 94 THR HG# . 51962 1 58 . 1 . 1 9 9 THR HG22 H 1 1.125 0.000 . . . . . . . 94 THR HG# . 51962 1 59 . 1 . 1 9 9 THR HG23 H 1 1.125 0.000 . . . . . . . 94 THR HG# . 51962 1 60 . 1 . 1 10 10 LYS H H 1 8.190 0.001 . . . . . . . 95 LYS HN . 51962 1 61 . 1 . 1 10 10 LYS HA H 1 4.271 0.001 . . . . . . . 95 LYS HA . 51962 1 62 . 1 . 1 10 10 LYS HB2 H 1 1.766 0.000 . . . . . . . 95 LYS HB1 . 51962 1 63 . 1 . 1 10 10 LYS HB3 H 1 1.685 0.002 . . . . . . . 95 LYS HB2 . 51962 1 64 . 1 . 1 10 10 LYS HG2 H 1 1.372 0.002 . . . . . . . 95 LYS HG1 . 51962 1 65 . 1 . 1 10 10 LYS HG3 H 1 1.316 0.000 . . . . . . . 95 LYS HG2 . 51962 1 66 . 1 . 1 10 10 LYS HD2 H 1 1.607 0.014 . . . . . . . 95 LYS HD# . 51962 1 67 . 1 . 1 10 10 LYS HD3 H 1 1.607 0.014 . . . . . . . 95 LYS HD# . 51962 1 68 . 1 . 1 10 10 LYS HE2 H 1 2.892 0.000 . . . . . . . 95 LYS HE# . 51962 1 69 . 1 . 1 10 10 LYS HE3 H 1 2.892 0.000 . . . . . . . 95 LYS HE# . 51962 1 70 . 1 . 1 11 11 SER H H 1 8.227 0.001 . . . . . . . 96 SER HN . 51962 1 71 . 1 . 1 11 11 SER HA H 1 4.320 0.000 . . . . . . . 96 SER HA . 51962 1 72 . 1 . 1 11 11 SER HB2 H 1 3.788 0.000 . . . . . . . 96 SER HB1 . 51962 1 73 . 1 . 1 11 11 SER HB3 H 1 3.748 0.000 . . . . . . . 96 SER HB2 . 51962 1 74 . 1 . 1 12 12 GLN H H 1 8.321 0.008 . . . . . . . 97 GLN HN . 51962 1 75 . 1 . 1 12 12 GLN HB2 H 1 2.010 0.000 . . . . . . . 97 GLN HB1 . 51962 1 76 . 1 . 1 12 12 GLN HB3 H 1 1.868 0.000 . . . . . . . 97 GLN HB2 . 51962 1 77 . 1 . 1 12 12 GLN HG2 H 1 2.258 0.000 . . . . . . . 97 GLN HG# . 51962 1 78 . 1 . 1 12 12 GLN HG3 H 1 2.258 0.000 . . . . . . . 97 GLN HG# . 51962 1 79 . 1 . 1 13 13 ARG H H 1 8.205 0.001 . . . . . . . 98 ARG HN . 51962 1 80 . 1 . 1 13 13 ARG HA H 1 4.176 0.001 . . . . . . . 98 ARG HA . 51962 1 81 . 1 . 1 13 13 ARG HD2 H 1 3.073 0.000 . . . . . . . 98 ARG HD# . 51962 1 82 . 1 . 1 13 13 ARG HD3 H 1 3.073 0.000 . . . . . . . 98 ARG HD# . 51962 1 83 . 1 . 1 14 14 HIS H H 1 8.524 0.001 . . . . . . . 99 HIS HN . 51962 1 84 . 1 . 1 14 14 HIS HA H 1 4.634 0.004 . . . . . . . 99 HIS HA . 51962 1 85 . 1 . 1 14 14 HIS HB2 H 1 3.169 0.000 . . . . . . . 99 HIS HB1 . 51962 1 86 . 1 . 1 14 14 HIS HB3 H 1 3.061 0.000 . . . . . . . 99 HIS HB2 . 51962 1 87 . 1 . 1 15 15 LEU H H 1 8.435 0.001 . . . . . . . 100 LEU HN . 51962 1 88 . 1 . 1 15 15 LEU HA H 1 4.279 0.002 . . . . . . . 100 LEU HA . 51962 1 89 . 1 . 1 15 15 LEU HB2 H 1 1.500 0.001 . . . . . . . 100 LEU HB# . 51962 1 90 . 1 . 1 15 15 LEU HB3 H 1 1.500 0.001 . . . . . . . 100 LEU HB# . 51962 1 91 . 1 . 1 15 15 LEU HG H 1 1.572 0.001 . . . . . . . 100 LEU HG . 51962 1 92 . 1 . 1 15 15 LEU HD11 H 1 0.826 0.000 . . . . . . . 100 LEU HD1# . 51962 1 93 . 1 . 1 15 15 LEU HD12 H 1 0.826 0.000 . . . . . . . 100 LEU HD1# . 51962 1 94 . 1 . 1 15 15 LEU HD13 H 1 0.826 0.000 . . . . . . . 100 LEU HD1# . 51962 1 95 . 1 . 1 15 15 LEU HD21 H 1 0.770 0.000 . . . . . . . 100 LEU HD2# . 51962 1 96 . 1 . 1 15 15 LEU HD22 H 1 0.770 0.000 . . . . . . . 100 LEU HD2# . 51962 1 97 . 1 . 1 15 15 LEU HD23 H 1 0.770 0.000 . . . . . . . 100 LEU HD2# . 51962 1 98 . 1 . 1 16 16 GLY H H 1 8.440 0.001 . . . . . . . 101 GLY HN . 51962 1 99 . 1 . 1 16 16 GLY HA2 H 1 3.877 0.005 . . . . . . . 101 GLY HA# . 51962 1 100 . 1 . 1 16 16 GLY HA3 H 1 3.877 0.005 . . . . . . . 101 GLY HA# . 51962 1 101 . 1 . 1 17 17 GLY H H 1 8.274 0.001 . . . . . . . 102 GLY HN . 51962 1 102 . 1 . 1 17 17 GLY HA2 H 1 3.930 0.001 . . . . . . . 102 GLY HA# . 51962 1 103 . 1 . 1 17 17 GLY HA3 H 1 3.930 0.001 . . . . . . . 102 GLY HA# . 51962 1 104 . 1 . 1 18 18 SER H H 1 8.282 0.001 . . . . . . . 103 SER HN . 51962 1 105 . 1 . 1 18 18 SER HA H 1 4.339 0.001 . . . . . . . 103 SER HA . 51962 1 106 . 1 . 1 18 18 SER HB2 H 1 3.819 0.000 . . . . . . . 103 SER HB1 . 51962 1 107 . 1 . 1 18 18 SER HB3 H 1 3.783 0.000 . . . . . . . 103 SER HB2 . 51962 1 108 . 1 . 1 19 19 GLN H H 1 8.390 0.001 . . . . . . . 104 GLN HN . 51962 1 109 . 1 . 1 19 19 GLN HA H 1 4.211 0.000 . . . . . . . 104 GLN HA . 51962 1 110 . 1 . 1 19 19 GLN HB2 H 1 2.026 0.003 . . . . . . . 104 GLN HB1 . 51962 1 111 . 1 . 1 19 19 GLN HB3 H 1 1.911 0.001 . . . . . . . 104 GLN HB2 . 51962 1 112 . 1 . 1 19 19 GLN HG2 H 1 2.258 0.000 . . . . . . . 104 GLN HG# . 51962 1 113 . 1 . 1 19 19 GLN HG3 H 1 2.258 0.000 . . . . . . . 104 GLN HG# . 51962 1 114 . 1 . 1 20 20 GLN H H 1 8.230 0.002 . . . . . . . 105 GLN HN . 51962 1 115 . 1 . 1 20 20 GLN HA H 1 4.225 0.001 . . . . . . . 105 GLN HA . 51962 1 116 . 1 . 1 20 20 GLN HB2 H 1 1.994 0.001 . . . . . . . 105 GLN HB1 . 51962 1 117 . 1 . 1 20 20 GLN HB3 H 1 1.880 0.000 . . . . . . . 105 GLN HB2 . 51962 1 118 . 1 . 1 20 20 GLN HG2 H 1 2.246 0.001 . . . . . . . 105 GLN HG# . 51962 1 119 . 1 . 1 20 20 GLN HG3 H 1 2.246 0.001 . . . . . . . 105 GLN HG# . 51962 1 120 . 1 . 1 20 20 GLN HE21 H 1 7.506 0.000 . . . . . . . 105 GLN HE21 . 51962 1 121 . 1 . 1 20 20 GLN HE22 H 1 6.769 0.000 . . . . . . . 105 GLN HE22 . 51962 1 122 . 1 . 1 21 21 LEU H H 1 8.241 0.001 . . . . . . . 106 LEU HN . 51962 1 123 . 1 . 1 21 21 LEU HA H 1 4.263 0.004 . . . . . . . 106 LEU HA . 51962 1 124 . 1 . 1 21 21 LEU HB2 H 1 1.541 0.007 . . . . . . . 106 LEU HB# . 51962 1 125 . 1 . 1 21 21 LEU HB3 H 1 1.541 0.007 . . . . . . . 106 LEU HB# . 51962 1 126 . 1 . 1 21 21 LEU HG H 1 1.541 0.007 . . . . . . . 106 LEU HG . 51962 1 127 . 1 . 1 21 21 LEU HD11 H 1 0.829 0.000 . . . . . . . 106 LEU HD1# . 51962 1 128 . 1 . 1 21 21 LEU HD12 H 1 0.829 0.000 . . . . . . . 106 LEU HD1# . 51962 1 129 . 1 . 1 21 21 LEU HD13 H 1 0.829 0.000 . . . . . . . 106 LEU HD1# . 51962 1 130 . 1 . 1 21 21 LEU HD21 H 1 0.763 0.000 . . . . . . . 106 LEU HD2# . 51962 1 131 . 1 . 1 21 21 LEU HD22 H 1 0.763 0.000 . . . . . . . 106 LEU HD2# . 51962 1 132 . 1 . 1 21 21 LEU HD23 H 1 0.763 0.000 . . . . . . . 106 LEU HD2# . 51962 1 133 . 1 . 1 22 22 LEU H H 1 7.690 0.001 . . . . . . . 107 LEU HN . 51962 1 134 . 1 . 1 22 22 LEU HA H 1 4.135 0.002 . . . . . . . 107 LEU HA . 51962 1 135 . 1 . 1 22 22 LEU HB2 H 1 1.498 0.000 . . . . . . . 107 LEU HB# . 51962 1 136 . 1 . 1 22 22 LEU HB3 H 1 1.498 0.000 . . . . . . . 107 LEU HB# . 51962 1 137 . 1 . 1 22 22 LEU HG H 1 1.498 0.000 . . . . . . . 107 LEU HG . 51962 1 138 . 1 . 1 22 22 LEU HD11 H 1 0.799 0.000 . . . . . . . 107 LEU HD# . 51962 1 139 . 1 . 1 22 22 LEU HD12 H 1 0.799 0.000 . . . . . . . 107 LEU HD# . 51962 1 140 . 1 . 1 22 22 LEU HD13 H 1 0.799 0.000 . . . . . . . 107 LEU HD# . 51962 1 141 . 1 . 1 22 22 LEU HD21 H 1 0.799 0.000 . . . . . . . 107 LEU HD# . 51962 1 142 . 1 . 1 22 22 LEU HD22 H 1 0.799 0.000 . . . . . . . 107 LEU HD# . 51962 1 143 . 1 . 1 22 22 LEU HD23 H 1 0.799 0.000 . . . . . . . 107 LEU HD# . 51962 1 stop_ save_