data_18999 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18999 _Entry.Title ; solution structure of allatide O4 in solution ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-02-03 _Entry.Accession_date 2013-02-03 _Entry.Last_release_date 2013-02-07 _Entry.Original_release_date 2013-02-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'conformation 1 of allatide O4 in solution' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 BAI YANG . . . . 18999 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18999 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'one of the two conformations' . 18999 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18999 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 182 18999 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 . . 2015-01-12 . original BMRB . 18999 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18998 'Allatide O4 Conformation 2' 18999 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18999 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Allatides: Smallest Proteinaceous -Amylase Inhibitors from Allamanda oenotheraefolia and Their Expression in Apocynaceae Plants ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 YANG BAI . . . . 18999 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18999 _Assembly.ID 1 _Assembly.Name allatide_conf1 _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 allatide_conf1 1 $allatide_conf1 A . yes native no no . . . 18999 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_allatide_conf1 _Entity.Sf_category entity _Entity.Sf_framecode allatide_conf1 _Entity.Entry_ID 18999 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name allatide_conf1 _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 ; CIAHYGKCDGIINQCCDPWL CTPPIIGFCL ; _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 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3299.954 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CYS . 18999 1 2 2 ILE . 18999 1 3 3 ALA . 18999 1 4 4 HIS . 18999 1 5 5 TYR . 18999 1 6 6 GLY . 18999 1 7 7 LYS . 18999 1 8 8 CYS . 18999 1 9 9 ASP . 18999 1 10 10 GLY . 18999 1 11 11 ILE . 18999 1 12 12 ILE . 18999 1 13 13 ASN . 18999 1 14 14 GLN . 18999 1 15 15 CYS . 18999 1 16 16 CYS . 18999 1 17 17 ASP . 18999 1 18 18 PRO . 18999 1 19 19 TRP . 18999 1 20 20 LEU . 18999 1 21 21 CYS . 18999 1 22 22 THR . 18999 1 23 23 PRO . 18999 1 24 24 PRO . 18999 1 25 25 ILE . 18999 1 26 26 ILE . 18999 1 27 27 GLY . 18999 1 28 28 PHE . 18999 1 29 29 CYS . 18999 1 30 30 LEU . 18999 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 . CYS 1 1 18999 1 . ILE 2 2 18999 1 . ALA 3 3 18999 1 . HIS 4 4 18999 1 . TYR 5 5 18999 1 . GLY 6 6 18999 1 . LYS 7 7 18999 1 . CYS 8 8 18999 1 . ASP 9 9 18999 1 . GLY 10 10 18999 1 . ILE 11 11 18999 1 . ILE 12 12 18999 1 . ASN 13 13 18999 1 . GLN 14 14 18999 1 . CYS 15 15 18999 1 . CYS 16 16 18999 1 . ASP 17 17 18999 1 . PRO 18 18 18999 1 . TRP 19 19 18999 1 . LEU 20 20 18999 1 . CYS 21 21 18999 1 . THR 22 22 18999 1 . PRO 23 23 18999 1 . PRO 24 24 18999 1 . ILE 25 25 18999 1 . ILE 26 26 18999 1 . GLY 27 27 18999 1 . PHE 28 28 18999 1 . CYS 29 29 18999 1 . LEU 30 30 18999 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 18999 _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 $allatide_conf1 . 52817 organism . 'Allamanda oenotheraefolia' Eudicots . . Eukaryota Viridiplantae Allamanda oenotheraefolia . . . . . . . . . . . . . 18999 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 18999 _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 $allatide_conf1 . 'purified from the natural source' 'Allamanda oenotheraefolia' . . . Allamanda oenotheraefolia . . . . . . na . . . 18999 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18999 _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 allatide_conf1 'natural abundance' . . 1 $allatide_conf1 . . . 0.5 1.0 mM . . . . 18999 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18999 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18999 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 18999 _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 6 . pH 18999 1 pressure 1 . atm 18999 1 temperature 298 . K 18999 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18999 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18999 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18999 1 'structure solution' 18999 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 18999 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 18999 _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 . 700 . . . 18999 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 18999 _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 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18999 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18999 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 18999 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 18999 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 18999 _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' . . . 18999 1 2 '2D 1H-1H NOESY' . . . 18999 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 ILE H H 1 9.119 0.020 . . . . . A 2 ILE H . 18999 1 2 . 1 1 2 2 ILE HA H 1 4.161 0.020 . . . . . A 2 ILE HA . 18999 1 3 . 1 1 2 2 ILE HB H 1 1.876 0.020 . . . . . A 2 ILE HB . 18999 1 4 . 1 1 2 2 ILE HG12 H 1 1.368 0.020 . . . . . A 2 ILE HG12 . 18999 1 5 . 1 1 2 2 ILE HG13 H 1 1.276 0.020 . . . . . A 2 ILE HG13 . 18999 1 6 . 1 1 2 2 ILE HG21 H 1 1.074 0.020 . . . . . A 2 ILE HG21 . 18999 1 7 . 1 1 2 2 ILE HG22 H 1 1.074 0.020 . . . . . A 2 ILE HG22 . 18999 1 8 . 1 1 2 2 ILE HG23 H 1 1.074 0.020 . . . . . A 2 ILE HG23 . 18999 1 9 . 1 1 2 2 ILE HD11 H 1 0.821 0.020 . . . . . A 2 ILE HD11 . 18999 1 10 . 1 1 2 2 ILE HD12 H 1 0.821 0.020 . . . . . A 2 ILE HD12 . 18999 1 11 . 1 1 2 2 ILE HD13 H 1 0.821 0.020 . . . . . A 2 ILE HD13 . 18999 1 12 . 1 1 3 3 ALA H H 1 8.456 0.020 . . . . . A 3 ALA H . 18999 1 13 . 1 1 3 3 ALA HA H 1 4.996 0.020 . . . . . A 3 ALA HA . 18999 1 14 . 1 1 3 3 ALA HB1 H 1 1.495 0.020 . . . . . A 3 ALA HB1 . 18999 1 15 . 1 1 3 3 ALA HB2 H 1 1.495 0.020 . . . . . A 3 ALA HB2 . 18999 1 16 . 1 1 3 3 ALA HB3 H 1 1.495 0.020 . . . . . A 3 ALA HB3 . 18999 1 17 . 1 1 4 4 HIS H H 1 8.397 0.020 . . . . . A 4 HIS H . 18999 1 18 . 1 1 4 4 HIS HA H 1 3.941 0.020 . . . . . A 4 HIS HA . 18999 1 19 . 1 1 4 4 HIS HB2 H 1 2.797 0.020 . . . . . A 4 HIS HB2 . 18999 1 20 . 1 1 4 4 HIS HB3 H 1 2.797 0.020 . . . . . A 4 HIS HB3 . 18999 1 21 . 1 1 5 5 TYR H H 1 7.986 0.020 . . . . . A 5 TYR H . 18999 1 22 . 1 1 5 5 TYR HA H 1 4.819 0.020 . . . . . A 5 TYR HA . 18999 1 23 . 1 1 5 5 TYR HB2 H 1 3.496 0.020 . . . . . A 5 TYR HB2 . 18999 1 24 . 1 1 5 5 TYR HB3 H 1 2.345 0.020 . . . . . A 5 TYR HB3 . 18999 1 25 . 1 1 5 5 TYR HE1 H 1 6.982 0.020 . . . . . A 5 TYR HE1 . 18999 1 26 . 1 1 5 5 TYR HE2 H 1 7.801 0.020 . . . . . A 5 TYR HE2 . 18999 1 27 . 1 1 6 6 GLY H H 1 8.644 0.020 . . . . . A 6 GLY H . 18999 1 28 . 1 1 6 6 GLY HA2 H 1 4.207 0.020 . . . . . A 6 GLY HA2 . 18999 1 29 . 1 1 6 6 GLY HA3 H 1 3.571 0.020 . . . . . A 6 GLY HA3 . 18999 1 30 . 1 1 7 7 LYS H H 1 8.343 0.020 . . . . . A 7 LYS H . 18999 1 31 . 1 1 7 7 LYS HA H 1 4.259 0.020 . . . . . A 7 LYS HA . 18999 1 32 . 1 1 7 7 LYS HB2 H 1 1.725 0.020 . . . . . A 7 LYS HB2 . 18999 1 33 . 1 1 7 7 LYS HG2 H 1 1.416 0.020 . . . . . A 7 LYS HG2 . 18999 1 34 . 1 1 7 7 LYS HG3 H 1 1.250 0.020 . . . . . A 7 LYS HG3 . 18999 1 35 . 1 1 7 7 LYS HD2 H 1 1.572 0.020 . . . . . A 7 LYS HD2 . 18999 1 36 . 1 1 7 7 LYS HD3 H 1 1.572 0.020 . . . . . A 7 LYS HD3 . 18999 1 37 . 1 1 7 7 LYS HE2 H 1 2.948 0.020 . . . . . A 7 LYS HE2 . 18999 1 38 . 1 1 7 7 LYS HE3 H 1 2.736 0.020 . . . . . A 7 LYS HE3 . 18999 1 39 . 1 1 7 7 LYS HZ1 H 1 7.477 0.020 . . . . . A 7 LYS HZ1 . 18999 1 40 . 1 1 7 7 LYS HZ2 H 1 7.477 0.020 . . . . . A 7 LYS HZ2 . 18999 1 41 . 1 1 7 7 LYS HZ3 H 1 7.477 0.020 . . . . . A 7 LYS HZ3 . 18999 1 42 . 1 1 8 8 CYS H H 1 8.496 0.020 . . . . . A 8 CYS H . 18999 1 43 . 1 1 8 8 CYS HA H 1 4.849 0.020 . . . . . A 8 CYS HA . 18999 1 44 . 1 1 8 8 CYS HB2 H 1 3.241 0.020 . . . . . A 8 CYS HB2 . 18999 1 45 . 1 1 8 8 CYS HB3 H 1 2.845 0.020 . . . . . A 8 CYS HB3 . 18999 1 46 . 1 1 9 9 ASP H H 1 8.434 0.020 . . . . . A 9 ASP H . 18999 1 47 . 1 1 9 9 ASP HA H 1 5.022 0.020 . . . . . A 9 ASP HA . 18999 1 48 . 1 1 9 9 ASP HB2 H 1 2.811 0.020 . . . . . A 9 ASP HB2 . 18999 1 49 . 1 1 9 9 ASP HB3 H 1 2.811 0.020 . . . . . A 9 ASP HB3 . 18999 1 50 . 1 1 10 10 GLY H H 1 8.437 0.020 . . . . . A 10 GLY H . 18999 1 51 . 1 1 10 10 GLY HA2 H 1 4.288 0.020 . . . . . A 10 GLY HA2 . 18999 1 52 . 1 1 10 10 GLY HA3 H 1 3.933 0.020 . . . . . A 10 GLY HA3 . 18999 1 53 . 1 1 11 11 ILE H H 1 8.348 0.020 . . . . . A 11 ILE H . 18999 1 54 . 1 1 11 11 ILE HA H 1 4.132 0.020 . . . . . A 11 ILE HA . 18999 1 55 . 1 1 11 11 ILE HB H 1 1.865 0.020 . . . . . A 11 ILE HB . 18999 1 56 . 1 1 11 11 ILE HG12 H 1 1.637 0.020 . . . . . A 11 ILE HG12 . 18999 1 57 . 1 1 11 11 ILE HG13 H 1 1.637 0.020 . . . . . A 11 ILE HG13 . 18999 1 58 . 1 1 11 11 ILE HG21 H 1 1.148 0.020 . . . . . A 11 ILE HG21 . 18999 1 59 . 1 1 11 11 ILE HG22 H 1 1.148 0.020 . . . . . A 11 ILE HG22 . 18999 1 60 . 1 1 11 11 ILE HG23 H 1 1.148 0.020 . . . . . A 11 ILE HG23 . 18999 1 61 . 1 1 11 11 ILE HD11 H 1 0.911 0.020 . . . . . A 11 ILE HD11 . 18999 1 62 . 1 1 11 11 ILE HD12 H 1 0.911 0.020 . . . . . A 11 ILE HD12 . 18999 1 63 . 1 1 11 11 ILE HD13 H 1 0.911 0.020 . . . . . A 11 ILE HD13 . 18999 1 64 . 1 1 12 12 ILE H H 1 8.123 0.020 . . . . . A 12 ILE H . 18999 1 65 . 1 1 12 12 ILE HA H 1 4.655 0.020 . . . . . A 12 ILE HA . 18999 1 66 . 1 1 12 12 ILE HB H 1 1.872 0.020 . . . . . A 12 ILE HB . 18999 1 67 . 1 1 12 12 ILE HG12 H 1 1.731 0.020 . . . . . A 12 ILE HG12 . 18999 1 68 . 1 1 12 12 ILE HG13 H 1 1.731 0.020 . . . . . A 12 ILE HG13 . 18999 1 69 . 1 1 12 12 ILE HD11 H 1 0.872 0.020 . . . . . A 12 ILE HD11 . 18999 1 70 . 1 1 12 12 ILE HD12 H 1 0.872 0.020 . . . . . A 12 ILE HD12 . 18999 1 71 . 1 1 12 12 ILE HD13 H 1 0.872 0.020 . . . . . A 12 ILE HD13 . 18999 1 72 . 1 1 13 13 ASN H H 1 9.607 0.020 . . . . . A 13 ASN H . 18999 1 73 . 1 1 13 13 ASN HA H 1 3.714 0.020 . . . . . A 13 ASN HA . 18999 1 74 . 1 1 13 13 ASN HB2 H 1 3.293 0.020 . . . . . A 13 ASN HB2 . 18999 1 75 . 1 1 13 13 ASN HB3 H 1 3.048 0.020 . . . . . A 13 ASN HB3 . 18999 1 76 . 1 1 13 13 ASN HD21 H 1 6.262 0.020 . . . . . A 13 ASN HD21 . 18999 1 77 . 1 1 13 13 ASN HD22 H 1 6.619 0.020 . . . . . A 13 ASN HD22 . 18999 1 78 . 1 1 14 14 GLN H H 1 8.644 0.020 . . . . . A 14 GLN H . 18999 1 79 . 1 1 14 14 GLN HA H 1 4.534 0.020 . . . . . A 14 GLN HA . 18999 1 80 . 1 1 14 14 GLN HB2 H 1 2.146 0.020 . . . . . A 14 GLN HB2 . 18999 1 81 . 1 1 14 14 GLN HB3 H 1 1.907 0.020 . . . . . A 14 GLN HB3 . 18999 1 82 . 1 1 14 14 GLN HG2 H 1 2.862 0.020 . . . . . A 14 GLN HG2 . 18999 1 83 . 1 1 14 14 GLN HG3 H 1 2.314 0.020 . . . . . A 14 GLN HG3 . 18999 1 84 . 1 1 14 14 GLN HE21 H 1 6.947 0.020 . . . . . A 14 GLN HE21 . 18999 1 85 . 1 1 14 14 GLN HE22 H 1 8.081 0.020 . . . . . A 14 GLN HE22 . 18999 1 86 . 1 1 15 15 CYS H H 1 8.744 0.020 . . . . . A 15 CYS H . 18999 1 87 . 1 1 15 15 CYS HA H 1 4.877 0.020 . . . . . A 15 CYS HA . 18999 1 88 . 1 1 15 15 CYS HB2 H 1 2.768 0.020 . . . . . A 15 CYS HB2 . 18999 1 89 . 1 1 15 15 CYS HB3 H 1 2.667 0.020 . . . . . A 15 CYS HB3 . 18999 1 90 . 1 1 16 16 CYS H H 1 10.077 0.020 . . . . . A 16 CYS H . 18999 1 91 . 1 1 16 16 CYS HA H 1 4.621 0.020 . . . . . A 16 CYS HA . 18999 1 92 . 1 1 16 16 CYS HB2 H 1 3.424 0.020 . . . . . A 16 CYS HB2 . 18999 1 93 . 1 1 16 16 CYS HB3 H 1 2.616 0.020 . . . . . A 16 CYS HB3 . 18999 1 94 . 1 1 17 17 ASP H H 1 8.683 0.020 . . . . . A 17 ASP H . 18999 1 95 . 1 1 17 17 ASP HA H 1 5.534 0.020 . . . . . A 17 ASP HA . 18999 1 96 . 1 1 17 17 ASP HB2 H 1 2.746 0.020 . . . . . A 17 ASP HB2 . 18999 1 97 . 1 1 17 17 ASP HB3 H 1 2.563 0.020 . . . . . A 17 ASP HB3 . 18999 1 98 . 1 1 19 19 TRP H H 1 8.781 0.020 . . . . . A 19 TRP H . 18999 1 99 . 1 1 19 19 TRP HA H 1 4.740 0.020 . . . . . A 19 TRP HA . 18999 1 100 . 1 1 19 19 TRP HB2 H 1 2.325 0.020 . . . . . A 19 TRP HB2 . 18999 1 101 . 1 1 19 19 TRP HB3 H 1 1.875 0.020 . . . . . A 19 TRP HB3 . 18999 1 102 . 1 1 19 19 TRP HD1 H 1 6.929 0.020 . . . . . A 19 TRP HD1 . 18999 1 103 . 1 1 19 19 TRP HE1 H 1 9.721 0.020 . . . . . A 19 TRP HE1 . 18999 1 104 . 1 1 20 20 LEU H H 1 8.713 0.020 . . . . . A 20 LEU H . 18999 1 105 . 1 1 20 20 LEU HA H 1 4.557 0.020 . . . . . A 20 LEU HA . 18999 1 106 . 1 1 20 20 LEU HB2 H 1 1.824 0.020 . . . . . A 20 LEU HB2 . 18999 1 107 . 1 1 20 20 LEU HB3 H 1 1.824 0.020 . . . . . A 20 LEU HB3 . 18999 1 108 . 1 1 20 20 LEU HG H 1 1.626 0.020 . . . . . A 20 LEU HG . 18999 1 109 . 1 1 20 20 LEU HD11 H 1 1.034 0.020 . . . . . A 20 LEU HD11 . 18999 1 110 . 1 1 20 20 LEU HD12 H 1 1.034 0.020 . . . . . A 20 LEU HD12 . 18999 1 111 . 1 1 20 20 LEU HD13 H 1 1.034 0.020 . . . . . A 20 LEU HD13 . 18999 1 112 . 1 1 20 20 LEU HD21 H 1 1.034 0.020 . . . . . A 20 LEU HD21 . 18999 1 113 . 1 1 20 20 LEU HD22 H 1 1.034 0.020 . . . . . A 20 LEU HD22 . 18999 1 114 . 1 1 20 20 LEU HD23 H 1 1.034 0.020 . . . . . A 20 LEU HD23 . 18999 1 115 . 1 1 21 21 CYS H H 1 8.047 0.020 . . . . . A 21 CYS H . 18999 1 116 . 1 1 21 21 CYS HA H 1 4.097 0.020 . . . . . A 21 CYS HA . 18999 1 117 . 1 1 21 21 CYS HB2 H 1 3.203 0.020 . . . . . A 21 CYS HB2 . 18999 1 118 . 1 1 21 21 CYS HB3 H 1 2.989 0.020 . . . . . A 21 CYS HB3 . 18999 1 119 . 1 1 22 22 THR H H 1 9.382 0.020 . . . . . A 22 THR H . 18999 1 120 . 1 1 22 22 THR HA H 1 4.434 0.020 . . . . . A 22 THR HA . 18999 1 121 . 1 1 22 22 THR HB H 1 4.308 0.020 . . . . . A 22 THR HB . 18999 1 122 . 1 1 22 22 THR HG21 H 1 1.264 0.020 . . . . . A 22 THR HG1 . 18999 1 123 . 1 1 22 22 THR HG22 H 1 1.264 0.020 . . . . . A 22 THR HG1 . 18999 1 124 . 1 1 22 22 THR HG23 H 1 1.264 0.020 . . . . . A 22 THR HG1 . 18999 1 125 . 1 1 23 23 PRO HA H 1 5.142 0.020 . . . . . A 23 PRO HA . 18999 1 126 . 1 1 23 23 PRO HB2 H 1 2.243 0.020 . . . . . A 23 PRO HB2 . 18999 1 127 . 1 1 23 23 PRO HB3 H 1 2.587 0.020 . . . . . A 23 PRO HB3 . 18999 1 128 . 1 1 23 23 PRO HG2 H 1 2.021 0.020 . . . . . A 23 PRO HG2 . 18999 1 129 . 1 1 23 23 PRO HG3 H 1 2.021 0.020 . . . . . A 23 PRO HG3 . 18999 1 130 . 1 1 23 23 PRO HD2 H 1 3.970 0.020 . . . . . A 23 PRO HD2 . 18999 1 131 . 1 1 23 23 PRO HD3 H 1 3.662 0.020 . . . . . A 23 PRO HD3 . 18999 1 132 . 1 1 24 24 PRO HA H 1 3.976 0.020 . . . . . A 24 PRO HA . 18999 1 133 . 1 1 24 24 PRO HB2 H 1 2.035 0.020 . . . . . A 24 PRO HB2 . 18999 1 134 . 1 1 24 24 PRO HB3 H 1 2.331 0.020 . . . . . A 24 PRO HB3 . 18999 1 135 . 1 1 24 24 PRO HG2 H 1 1.817 0.020 . . . . . A 24 PRO HG2 . 18999 1 136 . 1 1 24 24 PRO HG3 H 1 1.817 0.020 . . . . . A 24 PRO HG3 . 18999 1 137 . 1 1 24 24 PRO HD2 H 1 3.849 0.020 . . . . . A 24 PRO HD2 . 18999 1 138 . 1 1 24 24 PRO HD3 H 1 3.585 0.020 . . . . . A 24 PRO HD3 . 18999 1 139 . 1 1 25 25 ILE H H 1 7.997 0.020 . . . . . A 25 ILE H . 18999 1 140 . 1 1 25 25 ILE HA H 1 5.364 0.020 . . . . . A 25 ILE HA . 18999 1 141 . 1 1 25 25 ILE HB H 1 1.814 0.020 . . . . . A 25 ILE HB . 18999 1 142 . 1 1 25 25 ILE HG12 H 1 1.436 0.020 . . . . . A 25 ILE HG12 . 18999 1 143 . 1 1 25 25 ILE HG13 H 1 1.436 0.020 . . . . . A 25 ILE HG13 . 18999 1 144 . 1 1 25 25 ILE HG21 H 1 1.065 0.020 . . . . . A 25 ILE HG21 . 18999 1 145 . 1 1 25 25 ILE HG22 H 1 1.065 0.020 . . . . . A 25 ILE HG22 . 18999 1 146 . 1 1 25 25 ILE HG23 H 1 1.065 0.020 . . . . . A 25 ILE HG23 . 18999 1 147 . 1 1 25 25 ILE HD11 H 1 0.894 0.020 . . . . . A 25 ILE HD11 . 18999 1 148 . 1 1 25 25 ILE HD12 H 1 0.894 0.020 . . . . . A 25 ILE HD12 . 18999 1 149 . 1 1 25 25 ILE HD13 H 1 0.894 0.020 . . . . . A 25 ILE HD13 . 18999 1 150 . 1 1 26 26 ILE H H 1 7.824 0.020 . . . . . A 26 ILE H . 18999 1 151 . 1 1 26 26 ILE HA H 1 4.389 0.020 . . . . . A 26 ILE HA . 18999 1 152 . 1 1 26 26 ILE HB H 1 1.908 0.020 . . . . . A 26 ILE HB . 18999 1 153 . 1 1 26 26 ILE HG12 H 1 1.397 0.020 . . . . . A 26 ILE HG12 . 18999 1 154 . 1 1 26 26 ILE HG13 H 1 1.397 0.020 . . . . . A 26 ILE HG13 . 18999 1 155 . 1 1 26 26 ILE HG21 H 1 1.046 0.020 . . . . . A 26 ILE HG21 . 18999 1 156 . 1 1 26 26 ILE HG22 H 1 1.046 0.020 . . . . . A 26 ILE HG22 . 18999 1 157 . 1 1 26 26 ILE HG23 H 1 1.046 0.020 . . . . . A 26 ILE HG23 . 18999 1 158 . 1 1 26 26 ILE HD11 H 1 0.862 0.020 . . . . . A 26 ILE HD11 . 18999 1 159 . 1 1 26 26 ILE HD12 H 1 0.862 0.020 . . . . . A 26 ILE HD12 . 18999 1 160 . 1 1 26 26 ILE HD13 H 1 0.862 0.020 . . . . . A 26 ILE HD13 . 18999 1 161 . 1 1 27 27 GLY H H 1 7.701 0.020 . . . . . A 27 GLY H . 18999 1 162 . 1 1 27 27 GLY HA2 H 1 4.100 0.020 . . . . . A 27 GLY HA2 . 18999 1 163 . 1 1 27 27 GLY HA3 H 1 4.100 0.020 . . . . . A 27 GLY HA3 . 18999 1 164 . 1 1 28 28 PHE H H 1 8.221 0.020 . . . . . A 28 PHE H . 18999 1 165 . 1 1 28 28 PHE HA H 1 5.485 0.020 . . . . . A 28 PHE HA . 18999 1 166 . 1 1 28 28 PHE HB2 H 1 2.746 0.020 . . . . . A 28 PHE HB2 . 18999 1 167 . 1 1 28 28 PHE HB3 H 1 2.610 0.020 . . . . . A 28 PHE HB3 . 18999 1 168 . 1 1 28 28 PHE HD1 H 1 7.304 0.020 . . . . . A 28 PHE HD1 . 18999 1 169 . 1 1 28 28 PHE HD2 H 1 7.304 0.020 . . . . . A 28 PHE HD2 . 18999 1 170 . 1 1 28 28 PHE HZ H 1 7.373 0.020 . . . . . A 28 PHE HZ . 18999 1 171 . 1 1 29 29 CYS H H 1 8.885 0.020 . . . . . A 29 CYS H . 18999 1 172 . 1 1 29 29 CYS HA H 1 4.845 0.020 . . . . . A 29 CYS HA . 18999 1 173 . 1 1 29 29 CYS HB2 H 1 2.974 0.020 . . . . . A 29 CYS HB2 . 18999 1 174 . 1 1 29 29 CYS HB3 H 1 2.763 0.020 . . . . . A 29 CYS HB3 . 18999 1 175 . 1 1 30 30 LEU H H 1 9.421 0.020 . . . . . A 30 LEU H . 18999 1 176 . 1 1 30 30 LEU HA H 1 4.683 0.020 . . . . . A 30 LEU HA . 18999 1 177 . 1 1 30 30 LEU HB2 H 1 1.583 0.020 . . . . . A 30 LEU HB2 . 18999 1 178 . 1 1 30 30 LEU HB3 H 1 1.583 0.020 . . . . . A 30 LEU HB3 . 18999 1 179 . 1 1 30 30 LEU HG H 1 1.458 0.020 . . . . . A 30 LEU HG . 18999 1 180 . 1 1 30 30 LEU HD11 H 1 0.887 0.020 . . . . . A 30 LEU HD11 . 18999 1 181 . 1 1 30 30 LEU HD12 H 1 0.887 0.020 . . . . . A 30 LEU HD12 . 18999 1 182 . 1 1 30 30 LEU HD13 H 1 0.887 0.020 . . . . . A 30 LEU HD13 . 18999 1 stop_ save_