data_6808 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6808 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for the N-terminal Peptide of Equinatoxin II ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-09-05 _Entry.Accession_date 2005-09-06 _Entry.Last_release_date 2006-04-24 _Entry.Original_release_date 2006-04-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details 'Residues 1-32 of the full Equinatoxin II sequence' _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 Alison Drechsler . . . 6808 2 Jennifer Sabo . . . 6808 3 Cristina Potrich . . . 6808 4 Guella Graziano . . . 6808 5 Mauro 'Dalla Serra' . . . 6808 6 Gregor Anderluh . . . 6808 7 Frances Separovic . . . 6808 8 Raymond Norton . S. . 6808 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . CNR-ITC . 6808 . . 'Uni Ljubljana' . 6808 . . 'Melb Uni' . 6808 . . WEHI . 6808 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6808 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 30 6808 '1H chemical shifts' 222 6808 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 . . 2006-04-24 2005-09-05 original author . 6808 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID . 4797 'NMR structure of full length Equinatoxin II' 6808 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6808 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16460028 _Citation.Full_citation . _Citation.Title ; Structure and Activity of the N-Terminal Region of the Eukaryotic Cytolysin Equinatoxin II ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 45 _Citation.Journal_issue 6 _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 1818 _Citation.Page_last 1828 _Citation.Year 2006 _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 Alison Drechsler . . . 6808 1 2 Cristina Potrich . . . 6808 1 3 Jennifer Sabo . K. . 6808 1 4 Mattia Frisanco . . . 6808 1 5 Graziano Guella . . . 6808 1 6 Mauro 'Dalla Serra' . . . 6808 1 7 Gregor Anderluh . . . 6808 1 8 Frances Separovic . . . 6808 1 9 Raymond Norton . S. . 6808 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6808 _Assembly.ID 1 _Assembly.Name 'N-terminal peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites yes _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 3258.8 _Assembly.Enzyme_commission_number . _Assembly.Details 'Peptide composed of N-terminal residues 1-32 of Equinatoxin II' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID protein 6808 1 stop_ 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 'N-terminal peptide' 1 $monomer . . yes native no no . . . 6808 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_monomer _Entity.Sf_category entity _Entity.Sf_framecode monomer _Entity.Entry_ID 6808 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'N-terminal Peptide' _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 ; SADVAGAVIDGASLSFDILK TVLEALGNVKRK ; _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 32 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4797 . EqtII . . . . . 100.00 179 100.00 100.00 6.51e-11 . . . . 6808 1 2 no PDB 1IAZ . "Equinatoxin Ii" . . . . . 100.00 179 100.00 100.00 6.51e-11 . . . . 6808 1 3 no PDB 1KD6 . "Solution Structure Of The Eukaryotic Pore-Forming Cytolysin Equinatoxin Ii" . . . . . 100.00 179 100.00 100.00 6.51e-11 . . . . 6808 1 4 no GB AAB24534 . "equinatoxin 2=pyruvate kinase and sialidase homolog {N-terminal, type b} [Actinia equina=sea anemone, tentacles and bodies, Pep" . . . . . 59.38 19 100.00 100.00 8.73e-02 . . . . 6808 1 5 no GB AAB31198 . "equinatoxin II=pore-forming toxin [Actinia equina=sea anemones, venom, Peptide, 180 aa]" . . . . . 100.00 180 100.00 100.00 6.74e-11 . . . . 6808 1 6 no GB AAC47005 . "equinatoxin II precursor [Actinia equina]" . . . . . 100.00 214 100.00 100.00 9.08e-11 . . . . 6808 1 7 no PRF 2210238A . "equinatoxin II" . . . . . 100.00 214 100.00 100.00 9.08e-11 . . . . 6808 1 8 no SP P61914 . "RecName: Full=Equinatoxin-2; AltName: Full=Equinatoxin II; Short=EqT II; Short=EqTII; Flags: Precursor [Actinia equina]" . . . . . 100.00 214 100.00 100.00 9.08e-11 . . . . 6808 1 9 no SP P61915 . "RecName: Full=Tenebrosin-C [Actinia tenebrosa]" . . . . . 100.00 179 100.00 100.00 6.51e-11 . . . . 6808 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 . SER . 6808 1 2 . ALA . 6808 1 3 . ASP . 6808 1 4 . VAL . 6808 1 5 . ALA . 6808 1 6 . GLY . 6808 1 7 . ALA . 6808 1 8 . VAL . 6808 1 9 . ILE . 6808 1 10 . ASP . 6808 1 11 . GLY . 6808 1 12 . ALA . 6808 1 13 . SER . 6808 1 14 . LEU . 6808 1 15 . SER . 6808 1 16 . PHE . 6808 1 17 . ASP . 6808 1 18 . ILE . 6808 1 19 . LEU . 6808 1 20 . LYS . 6808 1 21 . THR . 6808 1 22 . VAL . 6808 1 23 . LEU . 6808 1 24 . GLU . 6808 1 25 . ALA . 6808 1 26 . LEU . 6808 1 27 . GLY . 6808 1 28 . ASN . 6808 1 29 . VAL . 6808 1 30 . LYS . 6808 1 31 . ARG . 6808 1 32 . LYS . 6808 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 . SER 1 1 6808 1 . ALA 2 2 6808 1 . ASP 3 3 6808 1 . VAL 4 4 6808 1 . ALA 5 5 6808 1 . GLY 6 6 6808 1 . ALA 7 7 6808 1 . VAL 8 8 6808 1 . ILE 9 9 6808 1 . ASP 10 10 6808 1 . GLY 11 11 6808 1 . ALA 12 12 6808 1 . SER 13 13 6808 1 . LEU 14 14 6808 1 . SER 15 15 6808 1 . PHE 16 16 6808 1 . ASP 17 17 6808 1 . ILE 18 18 6808 1 . LEU 19 19 6808 1 . LYS 20 20 6808 1 . THR 21 21 6808 1 . VAL 22 22 6808 1 . LEU 23 23 6808 1 . GLU 24 24 6808 1 . ALA 25 25 6808 1 . LEU 26 26 6808 1 . GLY 27 27 6808 1 . ASN 28 28 6808 1 . VAL 29 29 6808 1 . LYS 30 30 6808 1 . ARG 31 31 6808 1 . LYS 32 32 6808 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 6808 _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 $monomer . 6106 . no . 'Actinia equina' . . Eukaryota Metazoa Actinia equina . . . . . . . . . . . . . . . . . . . . . 6808 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 6808 _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 $monomer . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6808 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6808 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'N-terminal peptide of Equinatoxin II in DPC micelles' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'N-terminal Peptide' . . . 1 $monomer . . 1.43 . . mM . . . . 6808 1 2 Dodecylphosphocholine . . . . . . . 125 . . mM . . . . 6808 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6808 _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 5.5 0.2 pH 6808 1 temperature 318 2 K 6808 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer _NMR_spectrometer.Entry_ID 6808 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6808 _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 TOCSY no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6808 1 2 NOESY no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6808 1 3 DQF-COSY no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6808 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6808 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6808 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6808 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 $sample_1 isotropic 6808 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 SER HA H 1 4.17 0.02 . 1 . . . . 1 SER HA . 6808 1 2 . 1 1 1 1 SER HB2 H 1 4.00 0.02 . 1 . . . . 1 SER HB2 . 6808 1 3 . 1 1 1 1 SER HB3 H 1 4.00 0.02 . 1 . . . . 1 SER HB3 . 6808 1 4 . 1 1 1 1 SER CA C 13 57.30 0.02 . 1 . . . . 1 SER CA . 6808 1 5 . 1 1 1 1 SER CB C 13 63.40 0.02 . 1 . . . . 1 SER CB . 6808 1 6 . 1 1 2 2 ALA HA H 1 4.42 0.02 . 1 . . . . 2 ALA HA . 6808 1 7 . 1 1 2 2 ALA HB1 H 1 1.42 0.02 . 5 . . . . 2 ALA HB . 6808 1 8 . 1 1 2 2 ALA HB2 H 1 1.42 0.02 . 5 . . . . 2 ALA HB . 6808 1 9 . 1 1 2 2 ALA HB3 H 1 1.42 0.02 . 5 . . . . 2 ALA HB . 6808 1 10 . 1 1 2 2 ALA CA C 13 52.80 0.02 . 1 . . . . 2 ALA CA . 6808 1 11 . 1 1 3 3 ASP H H 1 8.31 0.02 . 1 . . . . 3 ASP H . 6808 1 12 . 1 1 3 3 ASP HA H 1 4.65 0.02 . 1 . . . . 3 ASP HA . 6808 1 13 . 1 1 3 3 ASP HB2 H 1 2.63 0.02 . 1 . . . . 3 ASP HB2 . 6808 1 14 . 1 1 3 3 ASP HB3 H 1 2.74 0.02 . 5 . . . . 3 ASP HB3 . 6808 1 15 . 1 1 4 4 VAL H H 1 8.08 0.02 . 5 . . . . 4 VAL H . 6808 1 16 . 1 1 4 4 VAL HA H 1 4.04 0.02 . 5 . . . . 4 VAL HA . 6808 1 17 . 1 1 4 4 VAL HB H 1 2.13 0.02 . 5 . . . . 4 VAL HB . 6808 1 18 . 1 1 4 4 VAL HG11 H 1 0.95 0.02 . 5 . . . . 4 VAL HG1 . 6808 1 19 . 1 1 4 4 VAL HG12 H 1 0.95 0.02 . 5 . . . . 4 VAL HG1 . 6808 1 20 . 1 1 4 4 VAL HG13 H 1 0.95 0.02 . 5 . . . . 4 VAL HG1 . 6808 1 21 . 1 1 4 4 VAL HG21 H 1 0.95 0.02 . 5 . . . . 4 VAL HG2 . 6808 1 22 . 1 1 4 4 VAL HG22 H 1 0.95 0.02 . 5 . . . . 4 VAL HG2 . 6808 1 23 . 1 1 4 4 VAL HG23 H 1 0.95 0.02 . 5 . . . . 4 VAL HG2 . 6808 1 24 . 1 1 5 5 ALA H H 1 8.33 0.02 . 1 . . . . 5 ALA H . 6808 1 25 . 1 1 5 5 ALA HA H 1 4.22 0.02 . 1 . . . . 5 ALA HA . 6808 1 26 . 1 1 5 5 ALA HB1 H 1 1.42 0.02 . 5 . . . . 5 ALA HB . 6808 1 27 . 1 1 5 5 ALA HB2 H 1 1.42 0.02 . 5 . . . . 5 ALA HB . 6808 1 28 . 1 1 5 5 ALA HB3 H 1 1.42 0.02 . 5 . . . . 5 ALA HB . 6808 1 29 . 1 1 5 5 ALA CA C 13 55.00 0.02 . 5 . . . . 5 ALA CA . 6808 1 30 . 1 1 6 6 GLY H H 1 8.21 0.02 . 1 . . . . 6 GLY H . 6808 1 31 . 1 1 6 6 GLY HA2 H 1 3.90 0.02 . 1 . . . . 6 GLY HA2 . 6808 1 32 . 1 1 6 6 GLY HA3 H 1 3.90 0.02 . 1 . . . . 6 GLY HA3 . 6808 1 33 . 1 1 7 7 ALA H H 1 7.95 0.02 . 1 . . . . 7 ALA H . 6808 1 34 . 1 1 7 7 ALA HA H 1 4.35 0.02 . 5 . . . . 7 ALA HA . 6808 1 35 . 1 1 7 7 ALA HB1 H 1 1.43 0.02 . 1 . . . . 7 ALA HB . 6808 1 36 . 1 1 7 7 ALA HB2 H 1 1.43 0.02 . 1 . . . . 7 ALA HB . 6808 1 37 . 1 1 7 7 ALA HB3 H 1 1.43 0.02 . 1 . . . . 7 ALA HB . 6808 1 38 . 1 1 7 7 ALA CA C 13 53.50 0.02 . 1 . . . . 7 ALA CA . 6808 1 39 . 1 1 8 8 VAL H H 1 8.03 0.02 . 5 . . . . 8 VAL H . 6808 1 40 . 1 1 8 8 VAL HA H 1 4.04 0.02 . 5 . . . . 8 VAL HA . 6808 1 41 . 1 1 8 8 VAL HB H 1 2.13 0.02 . 5 . . . . 8 VAL HB . 6808 1 42 . 1 1 8 8 VAL HG11 H 1 0.95 0.02 . 5 . . . . 8 VAL HG1 . 6808 1 43 . 1 1 8 8 VAL HG12 H 1 0.95 0.02 . 5 . . . . 8 VAL HG1 . 6808 1 44 . 1 1 8 8 VAL HG13 H 1 0.95 0.02 . 5 . . . . 8 VAL HG1 . 6808 1 45 . 1 1 8 8 VAL HG21 H 1 0.95 0.02 . 5 . . . . 8 VAL HG2 . 6808 1 46 . 1 1 8 8 VAL HG22 H 1 0.95 0.02 . 5 . . . . 8 VAL HG2 . 6808 1 47 . 1 1 8 8 VAL HG23 H 1 0.95 0.02 . 5 . . . . 8 VAL HG2 . 6808 1 48 . 1 1 8 8 VAL CA C 13 62.30 0.02 . 1 . . . . 8 VAL CA . 6808 1 49 . 1 1 8 8 VAL CB C 13 32.82 0.02 . 5 . . . . 8 VAL CB . 6808 1 50 . 1 1 9 9 ILE H H 1 8.00 0.02 . 1 . . . . 9 ILE H . 6808 1 51 . 1 1 9 9 ILE HA H 1 4.13 0.02 . 1 . . . . 9 ILE HA . 6808 1 52 . 1 1 9 9 ILE HB H 1 1.90 0.02 . 1 . . . . 9 ILE HB . 6808 1 53 . 1 1 9 9 ILE HG12 H 1 1.54 0.02 . 1 . . . . 9 ILE HG12 . 6808 1 54 . 1 1 9 9 ILE HG13 H 1 1.19 0.02 . 1 . . . . 9 ILE HG13 . 6808 1 55 . 1 1 9 9 ILE HG21 H 1 0.92 0.02 . 1 . . . . 9 ILE HG2 . 6808 1 56 . 1 1 9 9 ILE HG22 H 1 0.92 0.02 . 1 . . . . 9 ILE HG2 . 6808 1 57 . 1 1 9 9 ILE HG23 H 1 0.92 0.02 . 1 . . . . 9 ILE HG2 . 6808 1 58 . 1 1 9 9 ILE HD11 H 1 0.84 0.02 . 1 . . . . 9 ILE HD1 . 6808 1 59 . 1 1 9 9 ILE HD12 H 1 0.84 0.02 . 1 . . . . 9 ILE HD1 . 6808 1 60 . 1 1 9 9 ILE HD13 H 1 0.84 0.02 . 1 . . . . 9 ILE HD1 . 6808 1 61 . 1 1 10 10 ASP H H 1 8.26 0.02 . 1 . . . . 10 ASP H . 6808 1 62 . 1 1 10 10 ASP HA H 1 4.60 0.02 . 1 . . . . 10 ASP HA . 6808 1 63 . 1 1 10 10 ASP HB2 H 1 2.73 0.02 . 1 . . . . 10 ASP HB2 . 6808 1 64 . 1 1 10 10 ASP HB3 H 1 2.73 0.02 . 1 . . . . 10 ASP HB3 . 6808 1 65 . 1 1 11 11 GLY H H 1 8.41 0.02 . 1 . . . . 11 GLY H . 6808 1 66 . 1 1 11 11 GLY HA2 H 1 3.88 0.02 . 1 . . . . 11 GLY HA2 . 6808 1 67 . 1 1 11 11 GLY HA3 H 1 3.88 0.02 . 1 . . . . 11 GLY HA3 . 6808 1 68 . 1 1 12 12 ALA H H 1 8.14 0.02 . 5 . . . . 12 ALA H . 6808 1 69 . 1 1 12 12 ALA HA H 1 4.31 0.02 . 1 . . . . 12 ALA HA . 6808 1 70 . 1 1 12 12 ALA HB1 H 1 1.45 0.02 . 5 . . . . 12 ALA HB . 6808 1 71 . 1 1 12 12 ALA HB2 H 1 1.45 0.02 . 5 . . . . 12 ALA HB . 6808 1 72 . 1 1 12 12 ALA HB3 H 1 1.45 0.02 . 5 . . . . 12 ALA HB . 6808 1 73 . 1 1 13 13 SER H H 1 8.09 0.02 . 1 . . . . 13 SER H . 6808 1 74 . 1 1 13 13 SER HA H 1 4.43 0.02 . 5 . . . . 13 SER HA . 6808 1 75 . 1 1 13 13 SER HB2 H 1 3.93 0.02 . 1 . . . . 13 SER HB2 . 6808 1 76 . 1 1 13 13 SER HB3 H 1 3.93 0.02 . 1 . . . . 13 SER HB3 . 6808 1 77 . 1 1 13 13 SER CB C 13 63.90 0.02 . 1 . . . . 13 SER CB . 6808 1 78 . 1 1 14 14 LEU H H 1 8.06 0.02 . 1 . . . . 14 LEU H . 6808 1 79 . 1 1 14 14 LEU HA H 1 4.35 0.02 . 5 . . . . 14 LEU HA . 6808 1 80 . 1 1 14 14 LEU HB2 H 1 2.00 0.02 . 1 . . . . 14 LEU HB2 . 6808 1 81 . 1 1 14 14 LEU HB3 H 1 2.00 0.02 . 1 . . . . 14 LEU HB3 . 6808 1 82 . 1 1 14 14 LEU HG H 1 1.56 0.02 . 5 . . . . 14 LEU HG . 6808 1 83 . 1 1 14 14 LEU HD11 H 1 0.94 0.02 . 5 . . . . 14 LEU HD1 . 6808 1 84 . 1 1 14 14 LEU HD12 H 1 0.94 0.02 . 5 . . . . 14 LEU HD1 . 6808 1 85 . 1 1 14 14 LEU HD13 H 1 0.94 0.02 . 5 . . . . 14 LEU HD1 . 6808 1 86 . 1 1 14 14 LEU HD21 H 1 0.94 0.02 . 5 . . . . 14 LEU HD2 . 6808 1 87 . 1 1 14 14 LEU HD22 H 1 0.94 0.02 . 5 . . . . 14 LEU HD2 . 6808 1 88 . 1 1 14 14 LEU HD23 H 1 0.94 0.02 . 5 . . . . 14 LEU HD2 . 6808 1 89 . 1 1 14 14 LEU CA C 13 56.40 0.02 . 1 . . . . 14 LEU CA . 6808 1 90 . 1 1 14 14 LEU CB C 13 41.7 0.02 . 1 . . . . 14 LEU CB . 6808 1 91 . 1 1 15 15 SER H H 1 7.72 0.02 . 1 . . . . 15 SER H . 6808 1 92 . 1 1 15 15 SER HA H 1 4.48 0.02 . 1 . . . . 15 SER HA . 6808 1 93 . 1 1 15 15 SER HB2 H 1 3.84 0.02 . 1 . . . . 15 SER HB2 . 6808 1 94 . 1 1 15 15 SER HB3 H 1 3.84 0.02 . 1 . . . . 15 SER HB3 . 6808 1 95 . 1 1 15 15 SER CB C 13 64.50 0.02 . 1 . . . . 15 SER CB . 6808 1 96 . 1 1 16 16 PHE H H 1 8.65 0.02 . 1 . . . . 16 PHE H . 6808 1 97 . 1 1 16 16 PHE HA H 1 4.38 0.02 . 5 . . . . 16 PHE HA . 6808 1 98 . 1 1 16 16 PHE HB2 H 1 3.22 0.02 . 5 . . . . 16 PHE HB2 . 6808 1 99 . 1 1 16 16 PHE HB3 H 1 3.22 0.02 . 5 . . . . 16 PHE HB3 . 6808 1 100 . 1 1 16 16 PHE HD1 H 1 7.32 0.02 . 4 . . . . 16 PHE HD1 . 6808 1 101 . 1 1 16 16 PHE HD2 H 1 7.32 0.02 . 4 . . . . 16 PHE HD2 . 6808 1 102 . 1 1 16 16 PHE HE1 H 1 7.32 0.02 . 4 . . . . 16 PHE HE1 . 6808 1 103 . 1 1 16 16 PHE HE2 H 1 7.32 0.02 . 4 . . . . 16 PHE HE2 . 6808 1 104 . 1 1 16 16 PHE HZ H 1 7.32 0.02 . 4 . . . . 16 PHE HZ . 6808 1 105 . 1 1 16 16 PHE CA C 13 59.70 0.02 . 1 . . . . 16 PHE CA . 6808 1 106 . 1 1 16 16 PHE CB C 13 39.30 0.02 . 1 . . . . 16 PHE CB . 6808 1 107 . 1 1 17 17 ASP H H 1 8.36 0.02 . 1 . . . . 17 ASP H . 6808 1 108 . 1 1 17 17 ASP HA H 1 4.43 0.02 . 5 . . . . 17 ASP HA . 6808 1 109 . 1 1 17 17 ASP HB2 H 1 2.74 0.02 . 5 . . . . 17 ASP HB2 . 6808 1 110 . 1 1 17 17 ASP HB3 H 1 2.74 0.02 . 5 . . . . 17 ASP HB3 . 6808 1 111 . 1 1 17 17 ASP CA C 13 54.60 0.02 . 1 . . . . 17 ASP CA . 6808 1 112 . 1 1 18 18 ILE H H 1 8.04 0.02 . 5 . . . . 18 ILE H . 6808 1 113 . 1 1 18 18 ILE HA H 1 3.91 0.02 . 1 . . . . 18 ILE HA . 6808 1 114 . 1 1 18 18 ILE HB H 1 2.01 0.02 . 1 . . . . 18 ILE HB . 6808 1 115 . 1 1 18 18 ILE HG12 H 1 1.71 0.02 . 5 . . . . 18 ILE HG12 . 6808 1 116 . 1 1 18 18 ILE HG13 H 1 1.28 0.02 . 5 . . . . 18 ILE HG13 . 6808 1 117 . 1 1 18 18 ILE HG21 H 1 0.95 0.02 . 5 . . . . 18 ILE HG2 . 6808 1 118 . 1 1 18 18 ILE HG22 H 1 0.95 0.02 . 5 . . . . 18 ILE HG2 . 6808 1 119 . 1 1 18 18 ILE HG23 H 1 0.95 0.02 . 5 . . . . 18 ILE HG2 . 6808 1 120 . 1 1 18 18 ILE HD11 H 1 0.78 0.02 . 1 . . . . 18 ILE HD1 . 6808 1 121 . 1 1 18 18 ILE HD12 H 1 0.78 0.02 . 1 . . . . 18 ILE HD1 . 6808 1 122 . 1 1 18 18 ILE HD13 H 1 0.78 0.02 . 1 . . . . 18 ILE HD1 . 6808 1 123 . 1 1 18 18 ILE CB C 13 38.30 0.02 . 1 . . . . 18 ILE CB . 6808 1 124 . 1 1 19 19 LEU H H 1 7.81 0.02 . 5 . . . . 19 LEU H . 6808 1 125 . 1 1 19 19 LEU HA H 1 3.95 0.02 . 5 . . . . 19 LEU HA . 6808 1 126 . 1 1 19 19 LEU HB2 H 1 1.75 0.02 . 5 . . . . 19 LEU HB2 . 6808 1 127 . 1 1 19 19 LEU HB3 H 1 1.75 0.02 . 9 . . . . 19 LEU HB3 . 6808 1 128 . 1 1 19 19 LEU HG H 1 1.75 0.02 . 5 . . . . 19 LEU HG . 6808 1 129 . 1 1 19 19 LEU HD11 H 1 0.91 0.02 . 1 . . . . 19 LEU HD1 . 6808 1 130 . 1 1 19 19 LEU HD12 H 1 0.91 0.02 . 1 . . . . 19 LEU HD1 . 6808 1 131 . 1 1 19 19 LEU HD13 H 1 0.91 0.02 . 1 . . . . 19 LEU HD1 . 6808 1 132 . 1 1 19 19 LEU HD21 H 1 0.94 0.02 . 5 . . . . 19 LEU HD2 . 6808 1 133 . 1 1 19 19 LEU HD22 H 1 0.94 0.02 . 5 . . . . 19 LEU HD2 . 6808 1 134 . 1 1 19 19 LEU HD23 H 1 0.94 0.02 . 5 . . . . 19 LEU HD2 . 6808 1 135 . 1 1 19 19 LEU CB C 13 42.00 0.02 . 1 . . . . 19 LEU CB . 6808 1 136 . 1 1 20 20 LYS H H 1 8.14 0.02 . 5 . . . . 20 LYS H . 6808 1 137 . 1 1 20 20 LYS HA H 1 3.85 0.02 . 1 . . . . 20 LYS HA . 6808 1 138 . 1 1 20 20 LYS HB2 H 1 1.88 0.02 . 5 . . . . 20 LYS HB2 . 6808 1 139 . 1 1 20 20 LYS HB3 H 1 1.84 0.02 . 1 . . . . 20 LYS HB3 . 6808 1 140 . 1 1 20 20 LYS HG2 H 1 1.47 0.02 . 1 . . . . 20 LYS HG2 . 6808 1 141 . 1 1 20 20 LYS HG3 H 1 1.38 0.02 . 1 . . . . 20 LYS HG3 . 6808 1 142 . 1 1 20 20 LYS HD2 H 1 1.72 0.02 . 1 . . . . 20 LYS HD2 . 6808 1 143 . 1 1 20 20 LYS HD3 H 1 1.72 0.02 . 1 . . . . 20 LYS HD3 . 6808 1 144 . 1 1 20 20 LYS HE2 H 1 2.74 0.02 . 5 . . . . 20 LYS HE2 . 6808 1 145 . 1 1 20 20 LYS HE3 H 1 2.74 0.02 . 5 . . . . 20 LYS HE3 . 6808 1 146 . 1 1 20 20 LYS CA C 13 60.60 0.02 . 1 . . . . 20 LYS CA . 6808 1 147 . 1 1 21 21 THR H H 1 7.73 0.02 . 1 . . . . 21 THR H . 6808 1 148 . 1 1 21 21 THR HA H 1 3.99 0.02 . 1 . . . . 21 THR HA . 6808 1 149 . 1 1 21 21 THR HB H 1 4.36 0.02 . 1 . . . . 21 THR HB . 6808 1 150 . 1 1 21 21 THR HG21 H 1 1.28 0.02 . 5 . . . . 21 THR HG2 . 6808 1 151 . 1 1 21 21 THR HG22 H 1 1.28 0.02 . 5 . . . . 21 THR HG2 . 6808 1 152 . 1 1 21 21 THR HG23 H 1 1.28 0.02 . 5 . . . . 21 THR HG2 . 6808 1 153 . 1 1 21 21 THR CB C 13 68.90 0.02 . 1 . . . . 21 THR CB . 6808 1 154 . 1 1 22 22 VAL H H 1 8.07 0.02 . 1 . . . . 22 VAL H . 6808 1 155 . 1 1 22 22 VAL HA H 1 3.62 0.02 . 1 . . . . 22 VAL HA . 6808 1 156 . 1 1 22 22 VAL HB H 1 2.28 0.02 . 1 . . . . 22 VAL HB . 6808 1 157 . 1 1 22 22 VAL HG11 H 1 0.93 0.02 . 1 . . . . 22 VAL HG1 . 6808 1 158 . 1 1 22 22 VAL HG12 H 1 0.93 0.02 . 1 . . . . 22 VAL HG1 . 6808 1 159 . 1 1 22 22 VAL HG13 H 1 0.93 0.02 . 1 . . . . 22 VAL HG1 . 6808 1 160 . 1 1 22 22 VAL HG21 H 1 1.07 0.02 . 1 . . . . 22 VAL HG2 . 6808 1 161 . 1 1 22 22 VAL HG22 H 1 1.07 0.02 . 1 . . . . 22 VAL HG2 . 6808 1 162 . 1 1 22 22 VAL HG23 H 1 1.07 0.02 . 1 . . . . 22 VAL HG2 . 6808 1 163 . 1 1 22 22 VAL CA C 13 67.20 0.02 . 1 . . . . 22 VAL CA . 6808 1 164 . 1 1 22 22 VAL CB C 13 31.90 0.02 . 1 . . . . 22 VAL CB . 6808 1 165 . 1 1 23 23 LEU H H 1 8.28 0.02 . 1 . . . . 23 LEU H . 6808 1 166 . 1 1 23 23 LEU HA H 1 4.01 0.02 . 1 . . . . 23 LEU HA . 6808 1 167 . 1 1 23 23 LEU HB2 H 1 1.88 0.02 . 5 . . . . 23 LEU HB2 . 6808 1 168 . 1 1 23 23 LEU HB3 H 1 1.88 0.02 . 5 . . . . 23 LEU HB3 . 6808 1 169 . 1 1 23 23 LEU HG H 1 1.58 0.02 . 1 . . . . 23 LEU HG . 6808 1 170 . 1 1 23 23 LEU HD11 H 1 0.90 0.02 . 2 . . . . 23 LEU HD1 . 6808 1 171 . 1 1 23 23 LEU HD12 H 1 0.90 0.02 . 2 . . . . 23 LEU HD1 . 6808 1 172 . 1 1 23 23 LEU HD13 H 1 0.90 0.02 . 2 . . . . 23 LEU HD1 . 6808 1 173 . 1 1 23 23 LEU HD21 H 1 0.90 0.02 . 2 . . . . 23 LEU HD2 . 6808 1 174 . 1 1 23 23 LEU HD22 H 1 0.90 0.02 . 2 . . . . 23 LEU HD2 . 6808 1 175 . 1 1 23 23 LEU HD23 H 1 0.90 0.02 . 2 . . . . 23 LEU HD2 . 6808 1 176 . 1 1 23 23 LEU CA C 13 58.60 0.02 . 1 . . . . 23 LEU CA . 6808 1 177 . 1 1 24 24 GLU H H 1 8.18 0.02 . 1 . . . . 24 GLU H . 6808 1 178 . 1 1 24 24 GLU HA H 1 4.02 0.02 . 1 . . . . 24 GLU HA . 6808 1 179 . 1 1 24 24 GLU HB2 H 1 2.20 0.02 . 1 . . . . 24 GLU HB2 . 6808 1 180 . 1 1 24 24 GLU HB3 H 1 2.10 0.02 . 1 . . . . 24 GLU HB3 . 6808 1 181 . 1 1 24 24 GLU HG2 H 1 2.29 0.02 . 1 . . . . 24 GLU HG2 . 6808 1 182 . 1 1 24 24 GLU HG3 H 1 2.51 0.02 . 1 . . . . 24 GLU HG3 . 6808 1 183 . 1 1 24 24 GLU CA C 13 59.00 0.02 . 1 . . . . 24 GLU CA . 6808 1 184 . 1 1 25 25 ALA H H 1 7.86 0.02 . 1 . . . . 25 ALA H . 6808 1 185 . 1 1 25 25 ALA HA H 1 4.24 0.02 . 1 . . . . 25 ALA HA . 6808 1 186 . 1 1 25 25 ALA HB1 H 1 1.56 0.02 . 5 . . . . 25 ALA HB . 6808 1 187 . 1 1 25 25 ALA HB2 H 1 1.56 0.02 . 5 . . . . 25 ALA HB . 6808 1 188 . 1 1 25 25 ALA HB3 H 1 1.56 0.02 . 5 . . . . 25 ALA HB . 6808 1 189 . 1 1 25 25 ALA CA C 13 55.00 0.02 . 5 . . . . 25 ALA CA . 6808 1 190 . 1 1 25 25 ALA CB C 13 18.80 0.02 . 1 . . . . 25 ALA CB . 6808 1 191 . 1 1 26 26 LEU H H 1 8.08 0.02 . 5 . . . . 26 LEU H . 6808 1 192 . 1 1 26 26 LEU HA H 1 4.15 0.02 . 5 . . . . 26 LEU HA . 6808 1 193 . 1 1 26 26 LEU HB2 H 1 1.94 0.02 . 1 . . . . 26 LEU HB2 . 6808 1 194 . 1 1 26 26 LEU HB3 H 1 1.88 0.02 . 5 . . . . 26 LEU HB3 . 6808 1 195 . 1 1 26 26 LEU HG H 1 1.60 0.02 . 1 . . . . 26 LEU HG . 6808 1 196 . 1 1 26 26 LEU HD11 H 1 1.05 0.02 . 1 . . . . 26 LEU HD1 . 6808 1 197 . 1 1 26 26 LEU HD12 H 1 1.05 0.02 . 1 . . . . 26 LEU HD1 . 6808 1 198 . 1 1 26 26 LEU HD13 H 1 1.05 0.02 . 1 . . . . 26 LEU HD1 . 6808 1 199 . 1 1 26 26 LEU HD21 H 1 0.89 0.02 . 1 . . . . 26 LEU HD2 . 6808 1 200 . 1 1 26 26 LEU HD22 H 1 0.89 0.02 . 1 . . . . 26 LEU HD2 . 6808 1 201 . 1 1 26 26 LEU HD23 H 1 0.89 0.02 . 1 . . . . 26 LEU HD2 . 6808 1 202 . 1 1 27 27 GLY H H 1 7.96 0.02 . 1 . . . . 27 GLY H . 6808 1 203 . 1 1 27 27 GLY HA2 H 1 3.95 0.02 . 5 . . . . 27 GLY HA2 . 6808 1 204 . 1 1 27 27 GLY HA3 H 1 3.89 0.02 . 1 . . . . 27 GLY HA3 . 6808 1 205 . 1 1 28 28 ASN H H 1 7.80 0.02 . 1 . . . . 28 ASN H . 6808 1 206 . 1 1 28 28 ASN HA H 1 4.77 0.02 . 1 . . . . 28 ASN HA . 6808 1 207 . 1 1 28 28 ASN HB2 H 1 2.93 0.02 . 1 . . . . 28 ASN HB2 . 6808 1 208 . 1 1 28 28 ASN HB3 H 1 2.81 0.02 . 1 . . . . 28 ASN HB3 . 6808 1 209 . 1 1 28 28 ASN HD21 H 1 7.59 0.02 . 1 . . . . 28 ASN HD21 . 6808 1 210 . 1 1 28 28 ASN HD22 H 1 6.91 0.02 . 1 . . . . 28 ASN HD22 . 6808 1 211 . 1 1 28 28 ASN CA C 13 54.10 0.02 . 1 . . . . 28 ASN CA . 6808 1 212 . 1 1 29 29 VAL H H 1 7.66 0.02 . 1 . . . . 29 VAL H . 6808 1 213 . 1 1 29 29 VAL HA H 1 4.04 0.02 . 5 . . . . 29 VAL HA . 6808 1 214 . 1 1 29 29 VAL HB H 1 2.21 0.02 . 1 . . . . 29 VAL HB . 6808 1 215 . 1 1 29 29 VAL HG11 H 1 0.98 0.02 . 1 . . . . 29 VAL HG1 . 6808 1 216 . 1 1 29 29 VAL HG12 H 1 0.98 0.02 . 1 . . . . 29 VAL HG1 . 6808 1 217 . 1 1 29 29 VAL HG13 H 1 0.98 0.02 . 1 . . . . 29 VAL HG1 . 6808 1 218 . 1 1 29 29 VAL HG21 H 1 1.06 0.02 . 1 . . . . 29 VAL HG2 . 6808 1 219 . 1 1 29 29 VAL HG22 H 1 1.06 0.02 . 1 . . . . 29 VAL HG2 . 6808 1 220 . 1 1 29 29 VAL HG23 H 1 1.06 0.02 . 1 . . . . 29 VAL HG2 . 6808 1 221 . 1 1 29 29 VAL CB C 13 32.5 0.02 . 1 . . . . 29 VAL CB . 6808 1 222 . 1 1 30 30 LYS H H 1 8.04 0.02 . 5 . . . . 30 LYS H . 6808 1 223 . 1 1 30 30 LYS HA H 1 4.38 0.02 . 5 . . . . 30 LYS HA . 6808 1 224 . 1 1 30 30 LYS HB2 H 1 1.78 0.02 . 1 . . . . 30 LYS HB2 . 6808 1 225 . 1 1 30 30 LYS HB3 H 1 1.88 0.02 . 5 . . . . 30 LYS HB3 . 6808 1 226 . 1 1 30 30 LYS HG2 H 1 1.46 0.02 . 1 . . . . 30 LYS HG2 . 6808 1 227 . 1 1 30 30 LYS HG3 H 1 1.46 0.02 . 1 . . . . 30 LYS HG3 . 6808 1 228 . 1 1 30 30 LYS HD2 H 1 1.71 0.02 . 5 . . . . 30 LYS HD2 . 6808 1 229 . 1 1 30 30 LYS HD3 H 1 1.71 0.02 . 5 . . . . 30 LYS HD3 . 6808 1 230 . 1 1 30 30 LYS HE2 H 1 2.74 0.02 . 5 . . . . 30 LYS HE2 . 6808 1 231 . 1 1 30 30 LYS HE3 H 1 2.74 0.02 . 5 . . . . 30 LYS HE3 . 6808 1 232 . 1 1 30 30 LYS CA C 13 57.20 0.02 . 1 . . . . 30 LYS CA . 6808 1 233 . 1 1 30 30 LYS CB C 13 33.30 0.02 . 1 . . . . 30 LYS CB . 6808 1 234 . 1 1 31 31 ARG H H 1 8.19 0.02 . 1 . . . . 31 ARG H . 6808 1 235 . 1 1 31 31 ARG HA H 1 4.34 0.02 . 1 . . . . 31 ARG HA . 6808 1 236 . 1 1 31 31 ARG HB2 H 1 1.80 0.02 . 1 . . . . 31 ARG HB2 . 6808 1 237 . 1 1 31 31 ARG HB3 H 1 1.90 0.02 . 1 . . . . 31 ARG HB3 . 6808 1 238 . 1 1 31 31 ARG HG2 H 1 1.70 0.02 . 5 . . . . 31 ARG HG2 . 6808 1 239 . 1 1 31 31 ARG HG3 H 1 1.70 0.02 . 5 . . . . 31 ARG HG3 . 6808 1 240 . 1 1 31 31 ARG HD2 H 1 3.22 0.02 . 5 . . . . 31 ARG HD2 . 6808 1 241 . 1 1 31 31 ARG HD3 H 1 3.22 0.02 . 5 . . . . 31 ARG HD3 . 6808 1 242 . 1 1 31 31 ARG HE H 1 7.32 0.02 . 1 . . . . 31 ARG HE . 6808 1 243 . 1 1 31 31 ARG CA C 13 56.50 0.02 . 1 . . . . 31 ARG CA . 6808 1 244 . 1 1 31 31 ARG CB C 13 31.30 0.02 . 1 . . . . 31 ARG CB . 6808 1 245 . 1 1 32 32 LYS H H 1 7.81 0.02 . 5 . . . . 32 LYS H . 6808 1 246 . 1 1 32 32 LYS HA H 1 4.15 0.02 . 5 . . . . 32 LYS HA . 6808 1 247 . 1 1 32 32 LYS HB2 H 1 1.75 0.02 . 5 . . . . 32 LYS HB2 . 6808 1 248 . 1 1 32 32 LYS HB3 H 1 1.82 0.02 . 1 . . . . 32 LYS HB3 . 6808 1 249 . 1 1 32 32 LYS HG2 H 1 1.45 0.02 . 5 . . . . 32 LYS HG2 . 6808 1 250 . 1 1 32 32 LYS HG3 H 1 1.45 0.02 . 5 . . . . 32 LYS HG3 . 6808 1 251 . 1 1 32 32 LYS HD2 H 1 1.70 0.02 . 5 . . . . 32 LYS HD2 . 6808 1 252 . 1 1 32 32 LYS HD3 H 1 1.70 0.02 . 5 . . . . 32 LYS HD3 . 6808 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 7 6808 1 1 8 6808 1 1 9 6808 1 1 26 6808 1 1 27 6808 1 1 28 6808 1 1 70 6808 1 1 71 6808 1 1 72 6808 1 2 82 6808 1 2 115 6808 1 2 116 6808 1 3 14 6808 1 3 17 6808 1 3 41 6808 1 3 109 6808 1 3 110 6808 1 4 15 6808 1 4 39 6808 1 4 68 6808 1 4 112 6808 1 4 124 6808 1 4 136 6808 1 4 191 6808 1 4 222 6808 1 4 245 6808 1 5 16 6808 1 5 34 6808 1 5 40 6808 1 5 74 6808 1 5 79 6808 1 5 97 6808 1 5 108 6808 1 5 125 6808 1 5 192 6808 1 5 213 6808 1 5 223 6808 1 5 246 6808 1 6 18 6808 1 6 19 6808 1 6 20 6808 1 6 21 6808 1 6 22 6808 1 6 23 6808 1 6 42 6808 1 6 43 6808 1 6 44 6808 1 6 45 6808 1 6 46 6808 1 6 47 6808 1 6 83 6808 1 6 84 6808 1 6 85 6808 1 6 86 6808 1 6 87 6808 1 6 88 6808 1 6 117 6808 1 6 118 6808 1 6 119 6808 1 6 132 6808 1 6 133 6808 1 6 134 6808 1 7 29 6808 1 7 189 6808 1 8 98 6808 1 8 99 6808 1 8 240 6808 1 8 241 6808 1 9 100 6808 1 9 101 6808 1 9 102 6808 1 9 103 6808 1 9 104 6808 1 10 144 6808 1 10 145 6808 1 10 230 6808 1 10 231 6808 1 11 126 6808 1 11 128 6808 1 11 138 6808 1 11 150 6808 1 11 151 6808 1 11 152 6808 1 11 167 6808 1 11 168 6808 1 11 186 6808 1 11 187 6808 1 11 188 6808 1 11 194 6808 1 11 203 6808 1 11 225 6808 1 11 228 6808 1 11 229 6808 1 11 238 6808 1 11 239 6808 1 11 247 6808 1 11 249 6808 1 11 250 6808 1 11 251 6808 1 11 252 6808 1 12 49 6808 1 stop_ save_