data_16178 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16178 _Entry.Title ; MeVamp-4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-02-19 _Entry.Accession_date 2009-02-19 _Entry.Last_release_date 2012-08-07 _Entry.Original_release_date 2012-08-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Weihong Du . . . 16178 2 Jia Xu . . . 16178 3 Bing Gao . . . 16178 4 Shunyi Zhu . . . 16178 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID alpha-helix . 16178 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16178 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 170 16178 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 . . 2012-08-07 2009-02-19 original author . 16178 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KFE 'BMRB Entry Tracking System' 16178 PDB 2OJM 'Solution structure and cell selectivity of Piscidin 1 and its analogues' 16178 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16178 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20097251 _Citation.Full_citation . _Citation.Title 'Characterization of two linear cationic antimalarial peptides in the scorpion Mesobuthus eupeus' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochimie _Citation.Journal_name_full . _Citation.Journal_volume 92 _Citation.Journal_issue 4 _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 350 _Citation.Page_last 359 _Citation.Year 2010 _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 Bing Gao . . . 16178 1 2 Jia Xu . . . 16178 1 3 'M. del' Rodriguezc . C. . 16178 1 4 Humberto Lanz-Mendozac . . . 16178 1 5 Rosaura Hernandez-Rivas . . . 16178 1 6 Weihong Du . . . 16178 1 7 Shunyi Zhu . . . 16178 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16178 _Assembly.ID 1 _Assembly.Name MeVamp-4 _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 MeVamp-4 1 $MeVamp-4 A . yes native no no . . . 16178 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MeVamp-4 _Entity.Sf_category entity _Entity.Sf_framecode MeVamp-4 _Entity.Entry_ID 16178 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MeVamp-4 _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 ; GRGREFMSNLKEKLSGVKEK MKNS ; _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 24 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2761.265 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2KFE . "Solution Structure Of Meucin-24" . . . . . 100.00 24 100.00 100.00 8.40e-06 . . . . 16178 1 2 no GB ABR20112 . "putative bi-functional venom peptide [Mesobuthus eupeus]" . . . . . 100.00 88 100.00 100.00 3.46e-06 . . . . 16178 1 3 no GB ABR21034 . "venom antimicrobial peptide-4 [Mesobuthus eupeus]" . . . . . 100.00 46 100.00 100.00 2.78e-06 . . . . 16178 1 4 no GB ABR21074 . "putative bifunctional venom peptide-6 [Mesobuthus eupeus]" . . . . . 100.00 88 100.00 100.00 3.43e-06 . . . . 16178 1 5 no GB AIL48788 . "potassium channel blocker pMeKTx28-1 [Mesobuthus eupeus]" . . . . . 100.00 90 100.00 100.00 3.76e-06 . . . . 16178 1 6 no SP P0CH57 . "RecName: Full=Potassium channel toxin MeuTXKbeta3; AltName: Full=BeL-5; AltName: Full=BeL-69; Contains: RecName: Full=Meucin-24" . . . . . 100.00 88 100.00 100.00 3.46e-06 . . . . 16178 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 . GLY . 16178 1 2 . ARG . 16178 1 3 . GLY . 16178 1 4 . ARG . 16178 1 5 . GLU . 16178 1 6 . PHE . 16178 1 7 . MET . 16178 1 8 . SER . 16178 1 9 . ASN . 16178 1 10 . LEU . 16178 1 11 . LYS . 16178 1 12 . GLU . 16178 1 13 . LYS . 16178 1 14 . LEU . 16178 1 15 . SER . 16178 1 16 . GLY . 16178 1 17 . VAL . 16178 1 18 . LYS . 16178 1 19 . GLU . 16178 1 20 . LYS . 16178 1 21 . MET . 16178 1 22 . LYS . 16178 1 23 . ASN . 16178 1 24 . SER . 16178 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 . GLY 1 1 16178 1 . ARG 2 2 16178 1 . GLY 3 3 16178 1 . ARG 4 4 16178 1 . GLU 5 5 16178 1 . PHE 6 6 16178 1 . MET 7 7 16178 1 . SER 8 8 16178 1 . ASN 9 9 16178 1 . LEU 10 10 16178 1 . LYS 11 11 16178 1 . GLU 12 12 16178 1 . LYS 13 13 16178 1 . LEU 14 14 16178 1 . SER 15 15 16178 1 . GLY 16 16 16178 1 . VAL 17 17 16178 1 . LYS 18 18 16178 1 . GLU 19 19 16178 1 . LYS 20 20 16178 1 . MET 21 21 16178 1 . LYS 22 22 16178 1 . ASN 23 23 16178 1 . SER 24 24 16178 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 16178 _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 $MeVamp-4 . 34648 organism . 'Mesobuthus eupeus' 'lesser Asian scorpion' . . Eukaryota Metazoa Mesobuthus eupeus . . . . . . . . . . . . . . . . . . . . . 16178 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 16178 _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 $MeVamp-4 . 'chemical synthesis' 'Mesobuthus eupeus' . . . Mesobuthus eupeus . . . . . . . . . . . . . . . . . . . . . . . 16178 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16178 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system 'd3-trifluoroethanol/water 1:1/vol:vol' _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 MeVamp-4 'natural abundance' . . 1 $MeVamp-4 . . 1 . . mM . . . . 16178 1 2 d3-trifluoroethanol 'natural abundance' . . . . . . 50 . . % . . . . 16178 1 3 H2O 'natural abundance' . . . . . . 50 . . % . . . . 16178 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 16178 _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 2.7 . pH 16178 1 pressure 1 . atm 16178 1 temperature 298 . K 16178 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16178 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16178 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16178 1 processing 16178 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16178 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.114 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16178 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16178 2 'peak picking' 16178 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16178 _Software.ID 3 _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' . . 16178 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16178 3 'structure calculation' 16178 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16178 _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 16178 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 16178 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 16178 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16178 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16178 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16178 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 16178 _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 trifluoroethanol 'methylene protons' . . . . ppm 3.918 internal direct 1.0 . . . . . . . . . 16178 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 16178 _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 DQF-COSY' . . . 16178 1 2 '2D 1H-1H TOCSY' . . . 16178 1 3 '2D 1H-1H NOESY' . . . 16178 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 GLY HA2 H 1 3.891 . . 2 . . . . 1 G QA . 16178 1 2 . 1 1 1 1 GLY HA3 H 1 3.891 . . 2 . . . . 1 G QA . 16178 1 3 . 1 1 2 2 ARG H H 1 8.707 . . 1 . . . . 2 R H . 16178 1 4 . 1 1 2 2 ARG HA H 1 4.362 . . 1 . . . . 2 R HA . 16178 1 5 . 1 1 2 2 ARG HB2 H 1 1.898 . . 2 . . . . 2 R HB2 . 16178 1 6 . 1 1 2 2 ARG HB3 H 1 1.786 . . 2 . . . . 2 R HB3 . 16178 1 7 . 1 1 2 2 ARG HD2 H 1 3.106 . . 2 . . . . 2 R QD . 16178 1 8 . 1 1 2 2 ARG HD3 H 1 3.106 . . 2 . . . . 2 R QD . 16178 1 9 . 1 1 2 2 ARG HG2 H 1 1.672 . . 2 . . . . 2 R HG2 . 16178 1 10 . 1 1 2 2 ARG HG3 H 1 1.619 . . 2 . . . . 2 R HG3 . 16178 1 11 . 1 1 2 2 ARG HH21 H 1 7.111 . . 2 . . . . 2 R QH2 . 16178 1 12 . 1 1 2 2 ARG HH22 H 1 7.111 . . 2 . . . . 2 R QH2 . 16178 1 13 . 1 1 3 3 GLY H H 1 8.566 . . 1 . . . . 3 G H . 16178 1 14 . 1 1 3 3 GLY HA2 H 1 4.024 . . 2 . . . . 3 G QA . 16178 1 15 . 1 1 3 3 GLY HA3 H 1 4.024 . . 2 . . . . 3 G QA . 16178 1 16 . 1 1 4 4 ARG H H 1 8.252 . . 1 . . . . 4 R H . 16178 1 17 . 1 1 4 4 ARG HA H 1 4.182 . . 1 . . . . 4 R HA . 16178 1 18 . 1 1 4 4 ARG HB2 H 1 1.893 . . 2 . . . . 4 R HB2 . 16178 1 19 . 1 1 4 4 ARG HD2 H 1 3.234 . . 2 . . . . 4 R QD . 16178 1 20 . 1 1 4 4 ARG HD3 H 1 3.234 . . 2 . . . . 4 R QD . 16178 1 21 . 1 1 4 4 ARG HG2 H 1 1.732 . . 2 . . . . 4 R HG2 . 16178 1 22 . 1 1 4 4 ARG HG3 H 1 1.692 . . 2 . . . . 4 R HG3 . 16178 1 23 . 1 1 4 4 ARG HH21 H 1 7.209 . . 2 . . . . 4 R QH2 . 16178 1 24 . 1 1 4 4 ARG HH22 H 1 7.209 . . 2 . . . . 4 R QH2 . 16178 1 25 . 1 1 5 5 GLU H H 1 8.365 . . 1 . . . . 5 E H . 16178 1 26 . 1 1 5 5 GLU HA H 1 4.185 . . 1 . . . . 5 E HA . 16178 1 27 . 1 1 5 5 GLU HB2 H 1 2.164 . . 2 . . . . 5 E QB . 16178 1 28 . 1 1 5 5 GLU HB3 H 1 2.164 . . 2 . . . . 5 E QB . 16178 1 29 . 1 1 5 5 GLU HG2 H 1 2.487 . . 2 . . . . 5 E QG . 16178 1 30 . 1 1 5 5 GLU HG3 H 1 2.487 . . 2 . . . . 5 E QG . 16178 1 31 . 1 1 6 6 PHE H H 1 8.254 . . 1 . . . . 6 F H . 16178 1 32 . 1 1 6 6 PHE HA H 1 4.338 . . 1 . . . . 6 F HA . 16178 1 33 . 1 1 6 6 PHE HB2 H 1 3.227 . . 2 . . . . 6 F QB . 16178 1 34 . 1 1 6 6 PHE HB3 H 1 3.227 . . 2 . . . . 6 F QB . 16178 1 35 . 1 1 6 6 PHE HD1 H 1 7.242 . . 3 . . . . 6 F QD . 16178 1 36 . 1 1 6 6 PHE HD2 H 1 7.242 . . 3 . . . . 6 F QD . 16178 1 37 . 1 1 6 6 PHE HE1 H 1 7.335 . . 3 . . . . 6 F QE . 16178 1 38 . 1 1 6 6 PHE HE2 H 1 7.335 . . 3 . . . . 6 F QE . 16178 1 39 . 1 1 6 6 PHE HZ H 1 7.293 . . 1 . . . . 6 F HZ . 16178 1 40 . 1 1 7 7 MET H H 1 8.315 . . 1 . . . . 7 M H . 16178 1 41 . 1 1 7 7 MET HA H 1 4.313 . . 1 . . . . 7 M HA . 16178 1 42 . 1 1 7 7 MET HB2 H 1 2.201 . . 2 . . . . 7 M HB2 . 16178 1 43 . 1 1 7 7 MET HB3 H 1 2.125 . . 2 . . . . 7 M HB3 . 16178 1 44 . 1 1 7 7 MET HG2 H 1 2.679 . . 2 . . . . 7 M HG2 . 16178 1 45 . 1 1 7 7 MET HG3 H 1 2.656 . . 2 . . . . 7 M HG3 . 16178 1 46 . 1 1 8 8 SER H H 1 8.219 . . 1 . . . . 8 S H . 16178 1 47 . 1 1 8 8 SER HA H 1 4.212 . . 1 . . . . 8 S HA . 16178 1 48 . 1 1 8 8 SER HB2 H 1 4.031 . . 2 . . . . 8 S HB2 . 16178 1 49 . 1 1 8 8 SER HB3 H 1 3.974 . . 2 . . . . 8 S HB3 . 16178 1 50 . 1 1 9 9 ASN H H 1 8.006 . . 1 . . . . 9 N H . 16178 1 51 . 1 1 9 9 ASN HA H 1 4.502 . . 1 . . . . 9 N HA . 16178 1 52 . 1 1 9 9 ASN HB2 H 1 2.899 . . 2 . . . . 9 N HB2 . 16178 1 53 . 1 1 9 9 ASN HB3 H 1 2.725 . . 2 . . . . 9 N HB3 . 16178 1 54 . 1 1 9 9 ASN HD21 H 1 7.385 . . 2 . . . . 9 N HD21 . 16178 1 55 . 1 1 9 9 ASN HD22 H 1 6.763 . . 2 . . . . 9 N HD22 . 16178 1 56 . 1 1 10 10 LEU H H 1 8.118 . . 1 . . . . 10 L H . 16178 1 57 . 1 1 10 10 LEU HA H 1 4.017 . . 1 . . . . 10 L HA . 16178 1 58 . 1 1 10 10 LEU HB2 H 1 1.791 . . 2 . . . . 10 L HB2 . 16178 1 59 . 1 1 10 10 LEU HB3 H 1 1.439 . . 2 . . . . 10 L HB3 . 16178 1 60 . 1 1 10 10 LEU HD11 H 1 0.901 . . 2 . . . . 10 L QQD . 16178 1 61 . 1 1 10 10 LEU HD12 H 1 0.901 . . 2 . . . . 10 L QQD . 16178 1 62 . 1 1 10 10 LEU HD13 H 1 0.901 . . 2 . . . . 10 L QQD . 16178 1 63 . 1 1 10 10 LEU HD21 H 1 0.901 . . 2 . . . . 10 L QQD . 16178 1 64 . 1 1 10 10 LEU HD22 H 1 0.901 . . 2 . . . . 10 L QQD . 16178 1 65 . 1 1 10 10 LEU HD23 H 1 0.901 . . 2 . . . . 10 L QQD . 16178 1 66 . 1 1 10 10 LEU HG H 1 1.559 . . 1 . . . . 10 L HG . 16178 1 67 . 1 1 11 11 LYS H H 1 8.264 . . 1 . . . . 11 K H . 16178 1 68 . 1 1 11 11 LYS HA H 1 3.920 . . 1 . . . . 11 K HA . 16178 1 69 . 1 1 11 11 LYS HB2 H 1 1.950 . . 2 . . . . 11 K QB . 16178 1 70 . 1 1 11 11 LYS HB3 H 1 1.950 . . 2 . . . . 11 K QB . 16178 1 71 . 1 1 11 11 LYS HD2 H 1 1.705 . . 2 . . . . 11 K QD . 16178 1 72 . 1 1 11 11 LYS HD3 H 1 1.705 . . 2 . . . . 11 K QD . 16178 1 73 . 1 1 11 11 LYS HE2 H 1 2.969 . . 2 . . . . 11 K QE . 16178 1 74 . 1 1 11 11 LYS HE3 H 1 2.969 . . 2 . . . . 11 K QE . 16178 1 75 . 1 1 11 11 LYS HG2 H 1 1.612 . . 2 . . . . 11 K HG2 . 16178 1 76 . 1 1 11 11 LYS HG3 H 1 1.411 . . 2 . . . . 11 K HG3 . 16178 1 77 . 1 1 11 11 LYS HZ1 H 1 7.595 . . 1 . . . . 11 K QZ . 16178 1 78 . 1 1 11 11 LYS HZ2 H 1 7.595 . . 1 . . . . 11 K QZ . 16178 1 79 . 1 1 11 11 LYS HZ3 H 1 7.595 . . 1 . . . . 11 K QZ . 16178 1 80 . 1 1 12 12 GLU H H 1 8.029 . . 1 . . . . 12 E H . 16178 1 81 . 1 1 12 12 GLU HA H 1 4.067 . . 1 . . . . 12 E HA . 16178 1 82 . 1 1 12 12 GLU HB2 H 1 2.303 . . 2 . . . . 12 E HB2 . 16178 1 83 . 1 1 12 12 GLU HB3 H 1 2.224 . . 2 . . . . 12 E HB3 . 16178 1 84 . 1 1 12 12 GLU HG2 H 1 2.640 . . 2 . . . . 12 E HG2 . 16178 1 85 . 1 1 12 12 GLU HG3 H 1 2.509 . . 2 . . . . 12 E HG3 . 16178 1 86 . 1 1 13 13 LYS H H 1 8.184 . . 1 . . . . 13 K H . 16178 1 87 . 1 1 13 13 LYS HA H 1 4.120 . . 1 . . . . 13 K HA . 16178 1 88 . 1 1 13 13 LYS HB2 H 1 2.046 . . 2 . . . . 13 K HB2 . 16178 1 89 . 1 1 13 13 LYS HB3 H 1 1.971 . . 2 . . . . 13 K HB3 . 16178 1 90 . 1 1 13 13 LYS HD2 H 1 1.683 . . 2 . . . . 13 K HD2 . 16178 1 91 . 1 1 13 13 LYS HD3 H 1 1.599 . . 2 . . . . 13 K HD3 . 16178 1 92 . 1 1 13 13 LYS HE2 H 1 2.964 . . 2 . . . . 13 K QE . 16178 1 93 . 1 1 13 13 LYS HE3 H 1 2.964 . . 2 . . . . 13 K QE . 16178 1 94 . 1 1 13 13 LYS HG2 H 1 1.488 . . 2 . . . . 13 K QG . 16178 1 95 . 1 1 13 13 LYS HG3 H 1 1.488 . . 2 . . . . 13 K QG . 16178 1 96 . 1 1 14 14 LEU H H 1 8.695 . . 1 . . . . 14 L H . 16178 1 97 . 1 1 14 14 LEU HA H 1 4.161 . . 1 . . . . 14 L HA . 16178 1 98 . 1 1 14 14 LEU HB2 H 1 1.541 . . 2 . . . . 14 L QB . 16178 1 99 . 1 1 14 14 LEU HB3 H 1 1.541 . . 2 . . . . 14 L QB . 16178 1 100 . 1 1 14 14 LEU HD11 H 1 0.873 . . 2 . . . . 14 L QQD . 16178 1 101 . 1 1 14 14 LEU HD12 H 1 0.873 . . 2 . . . . 14 L QQD . 16178 1 102 . 1 1 14 14 LEU HD13 H 1 0.873 . . 2 . . . . 14 L QQD . 16178 1 103 . 1 1 14 14 LEU HD21 H 1 0.873 . . 2 . . . . 14 L QQD . 16178 1 104 . 1 1 14 14 LEU HD22 H 1 0.873 . . 2 . . . . 14 L QQD . 16178 1 105 . 1 1 14 14 LEU HD23 H 1 0.873 . . 2 . . . . 14 L QQD . 16178 1 106 . 1 1 14 14 LEU HG H 1 1.855 . . 1 . . . . 14 L HG . 16178 1 107 . 1 1 15 15 SER H H 1 8.143 . . 1 . . . . 15 S H . 16178 1 108 . 1 1 15 15 SER HA H 1 4.218 . . 1 . . . . 15 S HA . 16178 1 109 . 1 1 15 15 SER HB2 H 1 4.086 . . 2 . . . . 15 S HB2 . 16178 1 110 . 1 1 15 15 SER HB3 H 1 3.993 . . 2 . . . . 15 S HB3 . 16178 1 111 . 1 1 16 16 GLY H H 1 7.916 . . 1 . . . . 16 G H . 16178 1 112 . 1 1 16 16 GLY HA2 H 1 3.974 . . 2 . . . . 16 G QA . 16178 1 113 . 1 1 16 16 GLY HA3 H 1 3.974 . . 2 . . . . 16 G QA . 16178 1 114 . 1 1 17 17 VAL H H 1 7.886 . . 1 . . . . 17 V H . 16178 1 115 . 1 1 17 17 VAL HA H 1 3.750 . . 1 . . . . 17 V HA . 16178 1 116 . 1 1 17 17 VAL HB H 1 2.269 . . 1 . . . . 17 V HB . 16178 1 117 . 1 1 17 17 VAL HG11 H 1 1.097 . . 2 . . . . 17 V QG1 . 16178 1 118 . 1 1 17 17 VAL HG12 H 1 1.097 . . 2 . . . . 17 V QG1 . 16178 1 119 . 1 1 17 17 VAL HG13 H 1 1.097 . . 2 . . . . 17 V QG1 . 16178 1 120 . 1 1 17 17 VAL HG21 H 1 0.989 . . 2 . . . . 17 V QG2 . 16178 1 121 . 1 1 17 17 VAL HG22 H 1 0.989 . . 2 . . . . 17 V QG2 . 16178 1 122 . 1 1 17 17 VAL HG23 H 1 0.989 . . 2 . . . . 17 V QG2 . 16178 1 123 . 1 1 18 18 LYS H H 1 8.150 . . 1 . . . . 18 K H . 16178 1 124 . 1 1 18 18 LYS HA H 1 4.049 . . 1 . . . . 18 K HA . 16178 1 125 . 1 1 18 18 LYS HB2 H 1 1.942 . . 2 . . . . 18 K QB . 16178 1 126 . 1 1 18 18 LYS HB3 H 1 1.942 . . 2 . . . . 18 K QB . 16178 1 127 . 1 1 18 18 LYS HD2 H 1 1.715 . . 2 . . . . 18 K QD . 16178 1 128 . 1 1 18 18 LYS HD3 H 1 1.715 . . 2 . . . . 18 K QD . 16178 1 129 . 1 1 18 18 LYS HE2 H 1 2.982 . . 2 . . . . 18 K QE . 16178 1 130 . 1 1 18 18 LYS HE3 H 1 2.982 . . 2 . . . . 18 K QE . 16178 1 131 . 1 1 18 18 LYS HG2 H 1 1.622 . . 2 . . . . 18 K HG2 . 16178 1 132 . 1 1 18 18 LYS HG3 H 1 1.474 . . 2 . . . . 18 K HG3 . 16178 1 133 . 1 1 19 19 GLU H H 1 8.017 . . 1 . . . . 19 E H . 16178 1 134 . 1 1 19 19 GLU HA H 1 4.147 . . 1 . . . . 19 E HA . 16178 1 135 . 1 1 19 19 GLU HB2 H 1 2.216 . . 2 . . . . 19 E QB . 16178 1 136 . 1 1 19 19 GLU HB3 H 1 2.216 . . 2 . . . . 19 E QB . 16178 1 137 . 1 1 19 19 GLU HG2 H 1 2.574 . . 2 . . . . 19 E QG . 16178 1 138 . 1 1 19 19 GLU HG3 H 1 2.574 . . 2 . . . . 19 E QG . 16178 1 139 . 1 1 20 20 LYS H H 1 7.958 . . 1 . . . . 20 K H . 16178 1 140 . 1 1 20 20 LYS HA H 1 4.180 . . 1 . . . . 20 K HA . 16178 1 141 . 1 1 20 20 LYS HB2 H 1 1.988 . . 2 . . . . 20 K QB . 16178 1 142 . 1 1 20 20 LYS HB3 H 1 1.988 . . 2 . . . . 20 K QB . 16178 1 143 . 1 1 20 20 LYS HD2 H 1 1.720 . . 2 . . . . 20 K QD . 16178 1 144 . 1 1 20 20 LYS HD3 H 1 1.720 . . 2 . . . . 20 K QD . 16178 1 145 . 1 1 20 20 LYS HE2 H 1 3.005 . . 2 . . . . 20 K QE . 16178 1 146 . 1 1 20 20 LYS HE3 H 1 3.005 . . 2 . . . . 20 K QE . 16178 1 147 . 1 1 20 20 LYS HG2 H 1 1.583 . . 2 . . . . 20 K HG2 . 16178 1 148 . 1 1 20 20 LYS HG3 H 1 1.511 . . 2 . . . . 20 K HG3 . 16178 1 149 . 1 1 21 21 MET H H 1 8.217 . . 1 . . . . 21 M H . 16178 1 150 . 1 1 21 21 MET HA H 1 4.326 . . 1 . . . . 21 M HA . 16178 1 151 . 1 1 21 21 MET HB2 H 1 2.163 . . 2 . . . . 21 M QB . 16178 1 152 . 1 1 21 21 MET HB3 H 1 2.163 . . 2 . . . . 21 M QB . 16178 1 153 . 1 1 21 21 MET HG2 H 1 2.753 . . 2 . . . . 21 M HG2 . 16178 1 154 . 1 1 21 21 MET HG3 H 1 2.595 . . 2 . . . . 21 M HG3 . 16178 1 155 . 1 1 22 22 LYS H H 1 7.978 . . 1 . . . . 22 K H . 16178 1 156 . 1 1 22 22 LYS HA H 1 4.245 . . 1 . . . . 22 K HA . 16178 1 157 . 1 1 22 22 LYS HB2 H 1 1.937 . . 2 . . . . 22 K QB . 16178 1 158 . 1 1 22 22 LYS HB3 H 1 1.937 . . 2 . . . . 22 K QB . 16178 1 159 . 1 1 22 22 LYS HD2 H 1 1.732 . . 2 . . . . 22 K QD . 16178 1 160 . 1 1 22 22 LYS HD3 H 1 1.732 . . 2 . . . . 22 K QD . 16178 1 161 . 1 1 22 22 LYS HE2 H 1 3.039 . . 2 . . . . 22 K QE . 16178 1 162 . 1 1 22 22 LYS HE3 H 1 3.039 . . 2 . . . . 22 K QE . 16178 1 163 . 1 1 22 22 LYS HG2 H 1 1.531 . . 2 . . . . 22 K QG . 16178 1 164 . 1 1 22 22 LYS HG3 H 1 1.531 . . 2 . . . . 22 K QG . 16178 1 165 . 1 1 23 23 ASN H H 1 8.014 . . 1 . . . . 23 N H . 16178 1 166 . 1 1 23 23 ASN HA H 1 4.870 . . 1 . . . . 23 N HA . 16178 1 167 . 1 1 23 23 ASN HB2 H 1 2.952 . . 2 . . . . 23 N HB2 . 16178 1 168 . 1 1 23 23 ASN HB3 H 1 2.784 . . 2 . . . . 23 N HB3 . 16178 1 169 . 1 1 23 23 ASN HD21 H 1 7.532 . . 2 . . . . 23 N HD21 . 16178 1 170 . 1 1 23 23 ASN HD22 H 1 6.748 . . 2 . . . . 23 N HD22 . 16178 1 171 . 1 1 24 24 SER H H 1 7.841 . . 1 . . . . 24 S H . 16178 1 172 . 1 1 24 24 SER HA H 1 4.536 . . 1 . . . . 24 S HA . 16178 1 173 . 1 1 24 24 SER HB2 H 1 4.026 . . 2 . . . . 24 S HB2 . 16178 1 174 . 1 1 24 24 SER HB3 H 1 3.979 . . 2 . . . . 24 S HB3 . 16178 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list _Spectral_peak_list.Entry_ID 16178 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; 1 GLY QA 2 ARG HN 4.36 #peak 1 10 LEU HA 14 LEU HN 4.23 #peak 2 14 LEU HN 14 LEU HA 3.17 #peak 3 14 LEU HA 17 VAL HN 3.48 #peak 4 1 GLY QA 3 GLY HN 6.38 #peak 5 2 ARG HN 2 ARG HA 3.89 #peak 6 2 ARG HA 3 GLY HN 3.55 #peak 7 6 PHE QB 7 MET HN 4.49 #peak 12 3 GLY QA 5 GLU HN 6.01 #peak 13 5 GLU HN 5 GLU HA 3.14 #peak 14 2 ARG HA 5 GLU HN 4.32 #peak 15 7 MET HN 7 MET HA 3.21 #peak 16 4 ARG HA 7 MET HN 3.76 #peak 17 3 GLY QA 7 MET HN 5.67 #peak 18 14 LEU HN 17 VAL HB 4.54 #peak 19 13 LYS HB2 14 LEU HN 3.42 #peak 20 13 LYS HB3 14 LEU HN 2.73 #peak 21 2 ARG HN 2 ARG HB3 2.40 #peak 23 14 LEU HN 14 LEU QB 4.65 #peak 24 2 ARG HB2 3 GLY HN 4.01 #peak 25 2 ARG HB3 3 GLY HN 4.26 #peak 26 4 ARG HB2 5 GLU HN 3.42 #peak 33 5 GLU HN 5 GLU QB 4.15 #peak 34 7 MET HN 7 MET HB2 3.49 #peak 36 7 MET HN 7 MET HB3 3.48 #peak 37 7 MET HN 10 LEU HB3 5.50 #peak 38 10 LEU HB3 11 LYS HN 3.70 #peak 40 10 LEU HB2 11 LYS HN 3.39 #peak 42 11 LYS HN 11 LYS QB 3.68 #peak 43 11 LYS HN 11 LYS HA 3.24 #peak 44 9 ASN HA 11 LYS HN 5.50 #peak 45 6 PHE HN 6 PHE QB 4.02 #peak 46 3 GLY QA 6 PHE HN 3.28 #peak 47 4 ARG HN 4 ARG HA 2.90 #peak 48 6 PHE HN 6 PHE HA 3.14 #peak 49 5 GLU QB 6 PHE HN 3.28 #peak 50 21 MET HN 21 MET QB 3.90 #peak 53 17 VAL HA 21 MET HN 4.48 #peak 56 8 SER HN 8 SER HB3 2.40 #peak 57 8 SER HN 8 SER HB2 2.40 #peak 58 21 MET HN 21 MET HA 3.05 #peak 59 13 LYS HN 13 LYS HA 3.08 #peak 62 9 ASN HA 13 LYS HN 4.29 #peak 63 13 LYS HN 13 LYS HB2 3.14 #peak 64 13 LYS HN 13 LYS HB3 2.77 #peak 65 17 VAL HA 18 LYS HN 3.61 #peak 67 17 VAL HB 18 LYS HN 3.68 #peak 68 18 LYS HN 18 LYS QB 3.99 #peak 72 10 LEU HN 10 LEU HB3 3.14 #peak 75 10 LEU HN 10 LEU HB2 3.08 #peak 77 9 ASN HB3 10 LEU HN 3.76 #peak 78 9 ASN HB2 10 LEU HN 3.85 #peak 79 11 LYS HA 15 SER HN 4.14 #peak 80 15 SER HN 15 SER HA 3.08 #peak 81 7 MET HA 10 LEU HN 3.76 #peak 82 9 ASN HA 10 LEU HN 4.14 #peak 83 9 ASN HN 9 ASN HA 3.39 #peak 84 12 GLU HN 12 GLU HB2 3.17 #peak 85 19 GLU HN 19 GLU QB 3.84 #peak 86 9 ASN HA 12 GLU HN 3.21 #peak 89 22 LYS HN 22 LYS HA 3.17 #peak 90 22 LYS HA 23 ASN HN 3.33 #peak 91 6 PHE HA 9 ASN HN 3.95 #peak 92 21 MET HA 22 LYS HN 3.52 #peak 93 19 GLU HN 19 GLU HA 3.02 #peak 94 8 SER HB3 9 ASN HN 3.70 #peak 95 11 LYS HA 12 GLU HN 3.76 #peak 96 17 VAL HA 19 GLU HN 4.76 #peak 97 23 ASN HN 23 ASN HB2 2.40 #peak 98 9 ASN HN 9 ASN HB2 3.05 #peak 99 23 ASN HN 23 ASN HB3 2.49 #peak 100 9 ASN HN 9 ASN HB3 2.46 #peak 101 23 ASN HN 23 ASN HA 4.17 #peak 102 23 ASN HA 24 SER HN 4.38 #peak 103 24 SER HN 24 SER HA 3.89 #peak 104 21 MET HA 24 SER HN 3.60 #peak 105 15 SER HA 16 GLY HN 3.67 #peak 106 16 GLY QA 17 VAL HN 3.28 #peak 107 16 GLY HN 16 GLY QA 3.81 #peak 108 24 SER HN 24 SER HB2 4.51 #peak 109 17 VAL HA 20 LYS HN 3.83 #peak 110 21 MET QB 22 LYS HN 3.28 #peak 111 19 GLU QB 20 LYS HN 3.28 #peak 112 20 LYS HN 20 LYS QB 3.90 #peak 113 22 LYS HN 22 LYS QB 3.31 #peak 114 17 VAL HN 17 VAL HB 2.99 #peak 120 17 VAL HN 17 VAL HA 3.21 #peak 121 23 ASN HB2 24 SER HN 4.32 #peak 122 23 ASN HB3 24 SER HN 3.95 #peak 123 11 LYS HA 13 LYS HN 4.57 #peak 132 10 LEU HA 13 LYS HN 3.43 #peak 136 6 PHE QB 9 ASN HN 5.92 #peak 137 11 LYS HA 14 LEU HN 3.16 #peak 141 12 GLU HB3 13 LYS HN 3.69 #peak 143 12 GLU HB2 13 LYS HN 3.45 #peak 144 3 GLY HN 3 GLY QA 4.15 #peak 148 4 ARG HN 4 ARG HB2 2.40 #peak 150 22 LYS HA 24 SER HN 4.82 #peak 156 14 LEU HN 16 GLY HN 4.79 #peak 169 12 GLU HN 14 LEU HN 5.22 #peak 170 2 ARG HN 3 GLY HN 5.22 #peak 171 3 GLY HN 4 ARG HN 3.76 #peak 172 15 SER HN 15 SER HB3 2.40 #peak 202 10 LEU HN 11 LYS HN 3.92 #peak 206 11 LYS HN 12 GLU HN 3.52 #peak 207 12 GLU HN 13 LYS HN 2.51 #peak 208 18 LYS HN 19 GLU HN 2.55 #peak 209 17 VAL HN 18 LYS HN 3.02 #peak 210 9 ASN HN 10 LEU HN 3.61 #peak 211 13 LYS HN 14 LEU HN 3.11 #peak 212 14 LEU HN 15 SER HN 3.14 #peak 213 3 GLY QA 6 PHE QB 6.42 #peak 216 20 LYS HA 23 ASN HB2 3.17 #peak 220 20 LYS HA 23 ASN HB3 3.89 #peak 221 6 PHE HA 9 ASN HB2 3.73 #peak 223 6 PHE HA 9 ASN HB3 2.55 #peak 225 18 LYS HA 21 MET QB 3.28 #peak 233 9 ASN HA 12 GLU HB3 3.67 #peak 234 9 ASN HA 12 GLU HB2 2.96 #peak 235 7 MET HA 10 LEU HB3 3.70 #peak 236 7 MET HA 10 LEU HB2 3.21 #peak 240 14 LEU HA 14 LEU QB 3.90 #peak 241 11 LYS HA 14 LEU QB 5.02 #peak 244 17 VAL HA 20 LYS QB 4.46 #peak 248 13 LYS HA 14 LEU HN 3.39 #peak 268 23 ASN HN 24 SER HN 4.51 #peak 269 16 GLY QA 19 GLU QB 5.99 #peak 271 10 LEU HA 13 LYS HB2 3.48 #peak 272 18 LYS QB 19 GLU HN 3.28 #peak 281 13 LYS HA 16 GLY HN 3.36 #peak 282 20 LYS QB 21 MET HN 3.28 #peak 284 18 LYS HA 22 LYS HN 2.40 #peak 286 20 LYS HA 24 SER HN 3.65 #peak 287 16 GLY QA 20 LYS HN 5.26 #peak 288 14 LEU HA 15 SER HN 3.35 #peak 289 13 LYS HB3 17 VAL HN 4.47 #peak 290 3 GLY HN 4 ARG QD 6.38 #peak 8 2 ARG QD 3 GLY HN 6.38 #peak 9 4 ARG QD 5 GLU HN 6.38 #peak 10 2 ARG HN 2 ARG QD 5.85 #peak 11 14 LEU HN 14 LEU HG 2.90 #peak 22 2 ARG HG2 3 GLY HN 2.83 #peak 29 2 ARG HG3 3 GLY HN 5.10 #peak 30 4 ARG HG3 5 GLU HN 4.88 #peak 31 4 ARG HG2 5 GLU HN 4.66 #peak 32 5 GLU HN 5 GLU QG 6.26 #peak 35 11 LYS HN 11 LYS HG2 4.60 #peak 41 5 GLU QG 6 PHE HN 6.38 #peak 51 21 MET HN 21 MET HG2 4.26 #peak 60 21 MET HN 21 MET HG3 4.60 #peak 61 12 GLU HG3 13 LYS HN 5.50 #peak 66 18 LYS HN 18 LYS HG2 4.35 #peak 71 18 LYS HN 19 GLU QG 6.38 #peak 73 10 LEU HN 10 LEU HG 4.85 #peak 76 23 ASN HB2 23 ASN HD21 5.50 #peak 124 23 ASN HB3 23 ASN HD21 5.04 #peak 125 19 GLU QG 23 ASN HD21 6.38 #peak 126 19 GLU QB 23 ASN HD21 6.38 #peak 127 22 LYS QB 23 ASN HD21 6.38 #peak 128 19 GLU HA 23 ASN HD21 5.50 #peak 129 6 PHE QB 6 PHE HD 7.39 #peak 130 6 PHE HA 6 PHE HD 6.79 #peak 131 6 PHE HD 7 MET HN 7.63 #peak 133 6 PHE HN 6 PHE HD 7.63 #peak 134 9 ASN HN 9 ASN HD21 5.50 #peak 135 19 GLU HN 19 GLU QG 3.93 #peak 138 12 GLU HN 12 GLU HG2 3.43 #peak 139 12 GLU HG2 13 LYS HN 5.50 #peak 140 18 LYS HN 18 LYS QD 6.38 #peak 145 2 ARG HN 2 ARG HG2 2.93 #peak 147 4 ARG HN 4 ARG HG3 2.40 #peak 149 13 LYS HN 13 LYS HD3 4.72 #peak 151 13 LYS HN 13 LYS HD2 5.50 #peak 152 7 MET HN 7 MET HG3 3.58 #peak 153 7 MET HN 7 MET HG2 3.98 #peak 154 12 GLU HN 12 GLU HG3 2.40 #peak 155 9 ASN HB3 9 ASN HD21 5.50 #peak 157 9 ASN HB2 9 ASN HD21 5.19 #peak 158 5 GLU QG 9 ASN HD21 6.38 #peak 159 20 LYS HN 20 LYS QD 6.38 #peak 160 22 LYS HN 22 LYS QD 6.38 #peak 161 20 LYS HN 20 LYS HG3 5.07 #peak 162 22 LYS HN 22 LYS QG 6.32 #peak 163 20 LYS HN 20 LYS HG2 4.91 #peak 164 13 LYS HN 13 LYS QG 6.38 #peak 165 18 LYS HN 18 LYS HG3 4.51 #peak 166 3 GLY HN 6 PHE HD 7.63 #peak 168 6 PHE HE 10 LEU HB3 7.63 #peak 175 6 PHE HD 10 LEU HB3 7.63 #peak 176 11 LYS QD 11 LYS HNZ 7.36 #peak 177 5 GLU QB 9 ASN HD21 6.38 #peak 178 4 ARG HB2 4 ARG QD 6.37 #peak 179 4 ARG HG2 4 ARG QD 6.37 #peak 180 4 ARG HG3 4 ARG QD 4.83 #peak 189 4 ARG HG2 4 ARG QD 4.71 #peak 190 2 ARG HB3 2 ARG QD 6.38 #peak 191 2 ARG QD 4 ARG HB2 6.38 #peak 192 22 LYS QD 22 LYS QE 4.16 #peak 193 11 LYS QD 11 LYS QE 4.94 #peak 194 5 GLU QG 9 ASN HD22 6.38 #peak 197 19 GLU QG 23 ASN HD22 6.38 #peak 198 2 ARG HB3 2 ARG QD 4.66 #peak 199 2 ARG HB2 2 ARG QD 6.37 #peak 200 14 LEU HG 15 SER HN 4.38 #peak 201 6 PHE HA 9 ASN HD21 5.50 #peak 203 6 PHE HA 6 PHE HE 7.42 #peak 204 9 ASN HA 9 ASN HD21 5.50 #peak 205 9 ASN HB3 9 ASN HD22 3.31 #peak 214 23 ASN HB3 23 ASN HD22 5.50 #peak 215 4 ARG HA 4 ARG QD 6.38 #peak 218 2 ARG HA 2 ARG QD 6.38 #peak 219 4 ARG HA 7 MET HG2 5.50 #peak 222 21 MET HA 21 MET HG2 3.12 #peak 224 18 LYS HA 21 MET HG2 3.61 #peak 226 6 PHE QB 7 MET HG2 6.38 #peak 227 11 LYS QB 11 LYS QE 7.26 #peak 229 12 GLU HA 12 GLU HG3 2.84 #peak 230 16 GLY QA 19 GLU QG 4.94 #peak 231 19 GLU HA 19 GLU QG 5.61 #peak 232 22 LYS HA 22 LYS QG 6.14 #peak 237 2 ARG HA 2 ARG HG3 4.85 #peak 238 2 ARG HA 2 ARG HG2 5.13 #peak 239 11 LYS HA 11 LYS QD 6.38 #peak 242 11 LYS HA 11 LYS HG2 4.32 #peak 243 11 LYS HA 11 LYS HG3 4.42 #peak 245 17 VAL HA 20 LYS HG2 5.50 #peak 246 17 VAL HA 20 LYS QD 6.38 #peak 247 13 LYS QG 13 LYS QE 4.72 #peak 249 11 LYS HG3 11 LYS QE 6.38 #peak 250 21 MET HG2 22 LYS HN 2.40 #peak 265 19 GLU QG 20 LYS HN 3.28 #peak 266 7 MET HG2 8 SER HN 2.40 #peak 267 6 PHE QB 6 PHE HE 8.51 #peak 270 11 LYS HA 14 LEU HG 3.86 #peak 273 4 ARG HB2 4 ARG QD 5.58 #peak 274 20 LYS QB 21 MET HG2 6.38 #peak 277 20 LYS QD 20 LYS QE 4.41 #peak 279 20 LYS QB 20 LYS QE 5.09 #peak 280 6 PHE HD 7 MET HG2 7.63 #peak 283 13 LYS QE 14 LEU HN 6.38 #peak 285 14 LEU HN 17 VAL QG1 6.52 #peak 27 14 LEU HN 14 LEU QQD 7.04 #peak 28 7 MET HN 10 LEU QQD 7.60 #peak 39 10 LEU QQD 11 LYS HN 7.60 #peak 52 17 VAL QG1 21 MET HN 6.52 #peak 54 17 VAL QG2 21 MET HN 6.52 #peak 55 17 VAL QG1 18 LYS HN 6.18 #peak 69 17 VAL QG2 18 LYS HN 5.87 #peak 70 10 LEU HN 10 LEU QQD 7.19 #peak 74 17 VAL QG1 19 GLU HN 6.52 #peak 87 17 VAL QG2 19 GLU HN 6.52 #peak 88 17 VAL QG1 20 LYS HN 6.52 #peak 115 17 VAL QG2 20 LYS HN 4.35 #peak 116 17 VAL HN 17 VAL QG1 4.38 #peak 117 17 VAL HN 17 VAL QG2 5.84 #peak 118 14 LEU QQD 17 VAL HN 7.60 #peak 119 10 LEU QQD 13 LYS HN 5.43 #peak 142 14 LEU QQD 15 SER HN 5.18 #peak 146 10 LEU QQD 12 GLU HN 7.60 #peak 167 6 PHE HE 10 LEU QQD 9.73 #peak 173 6 PHE HD 10 LEU QQD 9.73 #peak 174 11 LYS QE 14 LEU QQD 8.48 #peak 181 17 VAL QG2 21 MET HG3 5.93 #peak 184 10 LEU QQD 13 LYS HB2 7.60 #peak 186 17 VAL QG2 20 LYS QB 7.40 #peak 187 10 LEU QQD 11 LYS QB 8.48 #peak 188 17 VAL QG1 20 LYS QB 7.40 #peak 228 14 LEU QQD 17 VAL HB 7.60 #peak 251 17 VAL QG1 21 MET HG3 5.56 #peak 252 7 MET HG2 10 LEU QQD 7.60 #peak 254 17 VAL QG2 21 MET HG2 5.59 #peak 255 17 VAL QG1 21 MET HG2 5.68 #peak 256 17 VAL HA 17 VAL QG1 4.23 #peak 257 17 VAL HA 17 VAL QG2 4.53 #peak 258 10 LEU HA 10 LEU QQD 6.08 #peak 259 17 VAL QG2 18 LYS HA 6.02 #peak 260 14 LEU HA 17 VAL QG2 6.02 #peak 261 14 LEU HA 17 VAL QG1 5.09 #peak 262 14 LEU HA 14 LEU QQD 5.89 #peak 263 7 MET HA 10 LEU QQD 7.60 #peak 264 17 VAL QG2 21 MET QB 7.40 #peak 275 6 PHE HZ 10 LEU QQD 7.60 #peak 278 # aco 4 ARG PHI -170 -10 17 VAL PHI -170 -10 23 ASN PHI -170 -10 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 2 H 2 D . 6132.234 . . . 16178 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $TOPSPIN . . 16178 1 stop_ save_