data_19597 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19597 _Entry.Title ; Solution structures and model membrane interactions of Ctriporin, an Anti-Methicillin-Resistant Staphylococcus aureus peptide from scorpion venom ; _Entry.Type macromolecule _Entry.Version_type new _Entry.Submission_date 2013-11-03 _Entry.Accession_date 2014-09-30 _Entry.Last_release_date 2015-04-10 _Entry.Original_release_date 2015-04-10 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.77 _Entry.Original_NMR_STAR_version 3.0.9.14 _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 Chiradip Chatterjee . . . 19597 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19597 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 132 19597 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 . . 2015-04-10 . original BMRB . 19597 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19603 'ctr in DPC' 19597 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19597 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24947608 _Citation.Full_citation . _Citation.Title ; Solution structures and model membrane interactions of Ctriporin, an anti-methicillin-resistant Staphylococcus aureus Peptide from Scorpion Venom ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biopolymers _Citation.Journal_name_full Biopolymers _Citation.Journal_volume 101 _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 1143 _Citation.Page_last 1153 _Citation.Year 2014 _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 Susmita Bandyopadhyay . . . 19597 1 2 Ryan Junjie . Loh . 19597 1 3 Brendan Lim . . . 19597 1 4 R. Sanjeev . . . 19597 1 5 Woon Xin . Yong . 19597 1 6 Chong Yee . Kok . 19597 1 7 Sim Melodies . Ming-Hui . 19597 1 8 Nicole Yow . . . 19597 1 9 J. Sivaraman . . . 19597 1 10 Chiradip Chatterjee . . . 19597 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19597 _Assembly.ID 1 _Assembly.Name Ctrr_sds _Assembly.BMRB_code . _Assembly.Number_of_components . _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 Ctrr_sds 1 $Ctriporin A . yes native no no . . . 19597 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ctriporin _Entity.Sf_category entity _Entity.Sf_framecode Ctriporin _Entity.Entry_ID 19597 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ctriporin _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 ; FLWGLIPGAISAVTSLIKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _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 2015-11-25 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 BMRB 19603 . ctrdpc . . . . . 100.00 19 100.00 100.00 1.46e-02 . . . . 19597 1 2 no GB AEK32596 . "antimicrobial peptide riporin [Chaerilus tricostatus]" . . . . . 100.00 75 100.00 100.00 1.03e-03 . . . . 19597 1 3 no SP G1FE62 . "RecName: Full=Antimicrobial peptide ctriporin; Short=Riporin; AltName: Full=Non-disulfide-bridged peptide 4.10; Short=NDBP-4.10" . . . . . 100.00 75 100.00 100.00 1.03e-03 . . . . 19597 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 1 PHE . 19597 1 2 2 LEU . 19597 1 3 3 TRP . 19597 1 4 4 GLY . 19597 1 5 5 LEU . 19597 1 6 6 ILE . 19597 1 7 7 PRO . 19597 1 8 8 GLY . 19597 1 9 9 ALA . 19597 1 10 10 ILE . 19597 1 11 11 SER . 19597 1 12 12 ALA . 19597 1 13 13 VAL . 19597 1 14 14 THR . 19597 1 15 15 SER . 19597 1 16 16 LEU . 19597 1 17 17 ILE . 19597 1 18 18 LYS . 19597 1 19 19 LYS . 19597 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 . PHE 1 1 19597 1 . LEU 2 2 19597 1 . TRP 3 3 19597 1 . GLY 4 4 19597 1 . LEU 5 5 19597 1 . ILE 6 6 19597 1 . PRO 7 7 19597 1 . GLY 8 8 19597 1 . ALA 9 9 19597 1 . ILE 10 10 19597 1 . SER 11 11 19597 1 . ALA 12 12 19597 1 . VAL 13 13 19597 1 . THR 14 14 19597 1 . SER 15 15 19597 1 . LEU 16 16 19597 1 . ILE 17 17 19597 1 . LYS 18 18 19597 1 . LYS 19 19 19597 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 19597 _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 $Ctriporin . 1055734 organism . 'Chaerilus tricostatus' . . . Eukaryota Metazoa Chaerilus tricostatus . . . . . . . . . . . . . 19597 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 19597 _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 $Ctriporin . 'peptide synthesis' . . . . . . . . . . . . . . . . 19597 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19597 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Ctriporin 'natural abundance' . . 1 $Ctriporin . protein 2 . . mM . . . . 19597 1 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 19597 1 3 D2O [U-2D] . . . . . solvent 10 . . % . . . . 19597 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 19597 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 19597 1 pH 4.3 . pH 19597 1 pressure 1 . atm 19597 1 temperature 298 . K 19597 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19597 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19597 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19597 1 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 19597 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19597 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 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 19597 _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 DRX . 800 . . . 19597 1 2 spectrometer_2 Bruker DRX . 400 . . . 19597 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 19597 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19597 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19597 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 19597 _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 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . . . . . 19597 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 19597 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 19597 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 19597 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 LEU H H 1 8.083 0.001 . . . . . . 2 LEU H . 19597 1 2 . 1 1 2 2 LEU HA H 1 4.227 0.000 . . . . . . 2 LEU HA . 19597 1 3 . 1 1 2 2 LEU HB2 H 1 1.878 0.001 . . . . . . 2 LEU HB2 . 19597 1 4 . 1 1 2 2 LEU HB3 H 1 1.782 0.002 . . . . . . 2 LEU HB3 . 19597 1 5 . 1 1 2 2 LEU HD11 H 1 0.927 0.000 . . . . . . 2 LEU QD1 . 19597 1 6 . 1 1 2 2 LEU HD12 H 1 0.927 0.000 . . . . . . 2 LEU QD1 . 19597 1 7 . 1 1 2 2 LEU HD13 H 1 0.927 0.000 . . . . . . 2 LEU QD1 . 19597 1 8 . 1 1 2 2 LEU HD21 H 1 0.855 0.000 . . . . . . 2 LEU QD2 . 19597 1 9 . 1 1 2 2 LEU HD22 H 1 0.855 0.000 . . . . . . 2 LEU QD2 . 19597 1 10 . 1 1 2 2 LEU HD23 H 1 0.855 0.000 . . . . . . 2 LEU QD2 . 19597 1 11 . 1 1 2 2 LEU HG H 1 1.535 0.002 . . . . . . 2 LEU HG . 19597 1 12 . 1 1 3 3 TRP H H 1 7.658 0.004 . . . . . . 3 TRP H . 19597 1 13 . 1 1 3 3 TRP HA H 1 4.49 0.004 . . . . . . 3 TRP HA . 19597 1 14 . 1 1 3 3 TRP HB2 H 1 3.383 0.002 . . . . . . 3 TRP HB2 . 19597 1 15 . 1 1 3 3 TRP HB3 H 1 3.224 0.006 . . . . . . 3 TRP HB3 . 19597 1 16 . 1 1 3 3 TRP HD1 H 1 7.373 0.000 . . . . . . 3 TRP HD1 . 19597 1 17 . 1 1 3 3 TRP HE1 H 1 9.97 0.001 . . . . . . 3 TRP HE1 . 19597 1 18 . 1 1 3 3 TRP HE3 H 1 7.29 0.004 . . . . . . 3 TRP HE3 . 19597 1 19 . 1 1 3 3 TRP HH2 H 1 7.118 0.000 . . . . . . 3 TRP HH2 . 19597 1 20 . 1 1 3 3 TRP HZ2 H 1 7.164 0.003 . . . . . . 3 TRP HZ2 . 19597 1 21 . 1 1 3 3 TRP HZ3 H 1 6.994 0.001 . . . . . . 3 TRP HZ3 . 19597 1 22 . 1 1 4 4 GLY H H 1 8.025 0.001 . . . . . . 4 GLY H . 19597 1 23 . 1 1 4 4 GLY HA2 H 1 3.977 0.000 . . . . . . 4 GLY HA2 . 19597 1 24 . 1 1 4 4 GLY HA3 H 1 3.854 0.007 . . . . . . 4 GLY HA3 . 19597 1 25 . 1 1 5 5 LEU H H 1 8.047 0.001 . . . . . . 5 LEU H . 19597 1 26 . 1 1 5 5 LEU HA H 1 4.238 0.000 . . . . . . 5 LEU HA . 19597 1 27 . 1 1 5 5 LEU HB2 H 1 1.869 0.006 . . . . . . 5 LEU HB2 . 19597 1 28 . 1 1 5 5 LEU HB3 H 1 1.774 0.002 . . . . . . 5 LEU HB3 . 19597 1 29 . 1 1 5 5 LEU HD11 H 1 0.854 0.000 . . . . . . 5 LEU QD1 . 19597 1 30 . 1 1 5 5 LEU HD12 H 1 0.854 0.000 . . . . . . 5 LEU QD1 . 19597 1 31 . 1 1 5 5 LEU HD13 H 1 0.854 0.000 . . . . . . 5 LEU QD1 . 19597 1 32 . 1 1 5 5 LEU HD21 H 1 0.931 0.000 . . . . . . 5 LEU QD2 . 19597 1 33 . 1 1 5 5 LEU HD22 H 1 0.931 0.000 . . . . . . 5 LEU QD2 . 19597 1 34 . 1 1 5 5 LEU HD23 H 1 0.931 0.000 . . . . . . 5 LEU QD2 . 19597 1 35 . 1 1 5 5 LEU HG H 1 1.545 0.016 . . . . . . 5 LEU HG . 19597 1 36 . 1 1 6 6 ILE H H 1 8.101 0.001 . . . . . . 6 ILE H . 19597 1 37 . 1 1 6 6 ILE HA H 1 3.975 0.000 . . . . . . 6 ILE HA . 19597 1 38 . 1 1 6 6 ILE HB H 1 2.087 0.001 . . . . . . 6 ILE HB . 19597 1 39 . 1 1 6 6 ILE HD11 H 1 0.861 0.001 . . . . . . 6 ILE HD1 . 19597 1 40 . 1 1 6 6 ILE HD12 H 1 0.861 0.001 . . . . . . 6 ILE HD1 . 19597 1 41 . 1 1 6 6 ILE HD13 H 1 0.861 0.001 . . . . . . 6 ILE HD1 . 19597 1 42 . 1 1 6 6 ILE HG12 H 1 1.298 0.000 . . . . . . 6 ILE HG12 . 19597 1 43 . 1 1 6 6 ILE HG13 H 1 1.19 0.003 . . . . . . 6 ILE HG13 . 19597 1 44 . 1 1 6 6 ILE HG21 H 1 0.94 0.000 . . . . . . 6 ILE HG2 . 19597 1 45 . 1 1 6 6 ILE HG22 H 1 0.94 0.000 . . . . . . 6 ILE HG2 . 19597 1 46 . 1 1 6 6 ILE HG23 H 1 0.94 0.000 . . . . . . 6 ILE HG2 . 19597 1 47 . 1 1 7 7 PRO HD2 H 1 3.52 0.003 . . . . . . 7 PRO HD2 . 19597 1 48 . 1 1 7 7 PRO HD3 H 1 3.306 0.003 . . . . . . 7 PRO HD3 . 19597 1 49 . 1 1 8 8 GLY H H 1 7.674 0.001 . . . . . . 8 GLY H . 19597 1 50 . 1 1 8 8 GLY HA2 H 1 4.51 0.003 . . . . . . 8 GLY HA2 . 19597 1 51 . 1 1 9 9 ALA H H 1 7.999 0.002 . . . . . . 9 ALA H . 19597 1 52 . 1 1 9 9 ALA HA H 1 3.875 0.006 . . . . . . 9 ALA HA . 19597 1 53 . 1 1 9 9 ALA HB1 H 1 1.401 0.008 . . . . . . 9 ALA HB . 19597 1 54 . 1 1 9 9 ALA HB2 H 1 1.401 0.008 . . . . . . 9 ALA HB . 19597 1 55 . 1 1 9 9 ALA HB3 H 1 1.401 0.008 . . . . . . 9 ALA HB . 19597 1 56 . 1 1 10 10 ILE H H 1 8.252 0.001 . . . . . . 10 ILE H . 19597 1 57 . 1 1 10 10 ILE HA H 1 3.643 0.001 . . . . . . 10 ILE HA . 19597 1 58 . 1 1 10 10 ILE HB H 1 1.94 0.001 . . . . . . 10 ILE HB . 19597 1 59 . 1 1 10 10 ILE HD11 H 1 0.819 0.000 . . . . . . 10 ILE HD1 . 19597 1 60 . 1 1 10 10 ILE HD12 H 1 0.819 0.000 . . . . . . 10 ILE HD1 . 19597 1 61 . 1 1 10 10 ILE HD13 H 1 0.819 0.000 . . . . . . 10 ILE HD1 . 19597 1 62 . 1 1 10 10 ILE HG12 H 1 1.491 0.007 . . . . . . 10 ILE HG12 . 19597 1 63 . 1 1 10 10 ILE HG21 H 1 0.887 0.003 . . . . . . 10 ILE HG2 . 19597 1 64 . 1 1 10 10 ILE HG22 H 1 0.887 0.003 . . . . . . 10 ILE HG2 . 19597 1 65 . 1 1 10 10 ILE HG23 H 1 0.887 0.003 . . . . . . 10 ILE HG2 . 19597 1 66 . 1 1 11 11 SER H H 1 8.134 0.003 . . . . . . 11 SER H . 19597 1 67 . 1 1 11 11 SER HA H 1 4.166 0.009 . . . . . . 11 SER HA . 19597 1 68 . 1 1 11 11 SER HB2 H 1 3.955 0.003 . . . . . . 11 SER HB2 . 19597 1 69 . 1 1 12 12 ALA H H 1 7.972 0.002 . . . . . . 12 ALA H . 19597 1 70 . 1 1 12 12 ALA HA H 1 4.176 0.000 . . . . . . 12 ALA HA . 19597 1 71 . 1 1 12 12 ALA HB1 H 1 1.519 0.000 . . . . . . 12 ALA HB . 19597 1 72 . 1 1 12 12 ALA HB2 H 1 1.519 0.000 . . . . . . 12 ALA HB . 19597 1 73 . 1 1 12 12 ALA HB3 H 1 1.519 0.000 . . . . . . 12 ALA HB . 19597 1 74 . 1 1 13 13 VAL H H 1 8.263 0.001 . . . . . . 13 VAL H . 19597 1 75 . 1 1 13 13 VAL HA H 1 3.723 0.002 . . . . . . 13 VAL HA . 19597 1 76 . 1 1 13 13 VAL HB H 1 2.188 0.001 . . . . . . 13 VAL HB . 19597 1 77 . 1 1 13 13 VAL HG11 H 1 0.95 0.001 . . . . . . 13 VAL HG1 . 19597 1 78 . 1 1 13 13 VAL HG12 H 1 0.95 0.001 . . . . . . 13 VAL HG1 . 19597 1 79 . 1 1 13 13 VAL HG13 H 1 0.95 0.001 . . . . . . 13 VAL HG1 . 19597 1 80 . 1 1 13 13 VAL HG21 H 1 1.073 0.008 . . . . . . 13 VAL HG2 . 19597 1 81 . 1 1 13 13 VAL HG22 H 1 1.073 0.008 . . . . . . 13 VAL HG2 . 19597 1 82 . 1 1 13 13 VAL HG23 H 1 1.073 0.008 . . . . . . 13 VAL HG2 . 19597 1 83 . 1 1 14 14 THR H H 1 8.299 0.004 . . . . . . 14 THR H . 19597 1 84 . 1 1 14 14 THR HA H 1 4.295 0.002 . . . . . . 14 THR HA . 19597 1 85 . 1 1 14 14 THR HB H 1 3.886 0.002 . . . . . . 14 THR HB . 19597 1 86 . 1 1 14 14 THR HG1 H 1 4.694 0.008 . . . . . . 14 THR HG1 . 19597 1 87 . 1 1 14 14 THR HG21 H 1 1.278 0.004 . . . . . . 14 THR HG2 . 19597 1 88 . 1 1 14 14 THR HG22 H 1 1.278 0.004 . . . . . . 14 THR HG2 . 19597 1 89 . 1 1 14 14 THR HG23 H 1 1.278 0.004 . . . . . . 14 THR HG2 . 19597 1 90 . 1 1 15 15 SER H H 1 7.715 0.002 . . . . . . 15 SER H . 19597 1 91 . 1 1 15 15 SER HA H 1 4.269 0.003 . . . . . . 15 SER HA . 19597 1 92 . 1 1 15 15 SER HB2 H 1 3.978 0.000 . . . . . . 15 SER HB2 . 19597 1 93 . 1 1 15 15 SER HB3 H 1 3.947 0.002 . . . . . . 15 SER HB3 . 19597 1 94 . 1 1 16 16 LEU H H 1 7.599 0.001 . . . . . . 16 LEU H . 19597 1 95 . 1 1 16 16 LEU HA H 1 4.206 0.000 . . . . . . 16 LEU HA . 19597 1 96 . 1 1 16 16 LEU HB2 H 1 1.887 0.004 . . . . . . 16 LEU HB2 . 19597 1 97 . 1 1 16 16 LEU HB3 H 1 1.789 0.001 . . . . . . 16 LEU HB3 . 19597 1 98 . 1 1 16 16 LEU HD11 H 1 0.921 0.000 . . . . . . 16 LEU HD1 . 19597 1 99 . 1 1 16 16 LEU HD12 H 1 0.921 0.000 . . . . . . 16 LEU HD1 . 19597 1 100 . 1 1 16 16 LEU HD13 H 1 0.921 0.000 . . . . . . 16 LEU HD1 . 19597 1 101 . 1 1 16 16 LEU HD21 H 1 0.954 0.000 . . . . . . 16 LEU HD2 . 19597 1 102 . 1 1 16 16 LEU HD22 H 1 0.954 0.000 . . . . . . 16 LEU HD2 . 19597 1 103 . 1 1 16 16 LEU HD23 H 1 0.954 0.000 . . . . . . 16 LEU HD2 . 19597 1 104 . 1 1 16 16 LEU HG H 1 1.633 0.004 . . . . . . 16 LEU HG . 19597 1 105 . 1 1 17 17 ILE H H 1 7.516 0.002 . . . . . . 17 ILE H . 19597 1 106 . 1 1 17 17 ILE HA H 1 4.031 0.001 . . . . . . 17 ILE HA . 19597 1 107 . 1 1 17 17 ILE HB H 1 1.952 0.004 . . . . . . 17 ILE HB . 19597 1 108 . 1 1 17 17 ILE HD11 H 1 0.817 0.001 . . . . . . 17 ILE HD1 . 19597 1 109 . 1 1 17 17 ILE HD12 H 1 0.817 0.001 . . . . . . 17 ILE HD1 . 19597 1 110 . 1 1 17 17 ILE HD13 H 1 0.817 0.001 . . . . . . 17 ILE HD1 . 19597 1 111 . 1 1 17 17 ILE HG12 H 1 1.252 0.003 . . . . . . 17 ILE HG12 . 19597 1 112 . 1 1 17 17 ILE HG13 H 1 1.199 0.000 . . . . . . 17 ILE HG13 . 19597 1 113 . 1 1 17 17 ILE HG21 H 1 0.916 0.002 . . . . . . 17 ILE HG2 . 19597 1 114 . 1 1 17 17 ILE HG22 H 1 0.916 0.002 . . . . . . 17 ILE HG2 . 19597 1 115 . 1 1 17 17 ILE HG23 H 1 0.916 0.002 . . . . . . 17 ILE HG2 . 19597 1 116 . 1 1 18 18 LYS H H 1 7.92 0.012 . . . . . . 18 LYS H . 19597 1 117 . 1 1 18 18 LYS HA H 1 4.27 0.002 . . . . . . 18 LYS HA . 19597 1 118 . 1 1 18 18 LYS HB2 H 1 1.945 0.002 . . . . . . 18 LYS HB2 . 19597 1 119 . 1 1 18 18 LYS HB3 H 1 1.853 0.000 . . . . . . 18 LYS HB3 . 19597 1 120 . 1 1 18 18 LYS HD2 H 1 1.642 0.000 . . . . . . 18 LYS HD2 . 19597 1 121 . 1 1 18 18 LYS HE2 H 1 2.771 0.000 . . . . . . 18 LYS HE2 . 19597 1 122 . 1 1 18 18 LYS HE3 H 1 2.963 0.004 . . . . . . 18 LYS HE3 . 19597 1 123 . 1 1 18 18 LYS HG2 H 1 1.512 0.004 . . . . . . 18 LYS HG2 . 19597 1 124 . 1 1 18 18 LYS HG3 H 1 1.418 0.004 . . . . . . 18 LYS HG3 . 19597 1 125 . 1 1 19 19 LYS H H 1 7.78 0.002 . . . . . . 19 LYS H . 19597 1 126 . 1 1 19 19 LYS HA H 1 4.251 0.000 . . . . . . 19 LYS HA . 19597 1 127 . 1 1 19 19 LYS HB2 H 1 1.879 0.000 . . . . . . 19 LYS HB2 . 19597 1 128 . 1 1 19 19 LYS HB3 H 1 1.802 0.001 . . . . . . 19 LYS HB3 . 19597 1 129 . 1 1 19 19 LYS HD2 H 1 1.658 0.000 . . . . . . 19 LYS HD2 . 19597 1 130 . 1 1 19 19 LYS HD3 H 1 1.581 0.003 . . . . . . 19 LYS HD3 . 19597 1 131 . 1 1 19 19 LYS HE3 H 1 3.011 0.000 . . . . . . 19 LYS HE3 . 19597 1 132 . 1 1 19 19 LYS HG3 H 1 1.435 0.000 . . . . . . 19 LYS HG3 . 19597 1 stop_ save_