data_19663 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19663 _Entry.Title ; Somatostatin-14 solution structure in 5% D-mannitol ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-12-08 _Entry.Accession_date 2013-12-08 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 10 STRUCTURES' _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 A. Anoop . . . 19663 2 Srivastav Ranganathan . . . 19663 3 Supriya Pratihar . . . 19663 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' . 19663 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID hormone . 19663 'somatostatin-14 in solution' . 19663 'soultion-state NMR' . 19663 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19663 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 74 19663 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 2 . . 2014-06-25 2013-12-08 update BMRB 'update entry citation' 19663 1 . . 2014-05-05 2013-12-08 original author 'original release' 19663 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MI1 'BMRB Entry Tracking System' 19663 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19663 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24782311 _Citation.Full_citation . _Citation.Title 'Elucidating the Role of Disulfide Bond on Amyloid Formation and Fibril Reversibility of Somatostatin-14: RELEVANCE TO ITS STORAGE AND SECRETION.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 289 _Citation.Journal_issue 24 _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 16884 _Citation.Page_last 16903 _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 Arunagiri Anoop . . . 19663 1 2 Srivastav Ranganathan . . . 19663 1 3 'Bhagwan Das' Dhaked . . . 19663 1 4 'Narendra Nath' Jha . . . 19663 1 5 Supriya Pratihar . . . 19663 1 6 Saikat Ghosh . . . 19663 1 7 Shruti Sahay . . . 19663 1 8 Santosh Kumar . . . 19663 1 9 Subhadeep Das . . . 19663 1 10 Mamata Kombrabail . . . 19663 1 11 Kumud Agarwal . . . 19663 1 12 Reeba Jacob . S. . 19663 1 13 Praful Singru . . . 19663 1 14 Prasenjit Bhaumik . . . 19663 1 15 Ranjith Padinhateeri . . . 19663 1 16 Ashutosh Kumar . . . 19663 1 17 Samir Maji . K. . 19663 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19663 _Assembly.ID 1 _Assembly.Name Somatostatin-14 _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 Somatostatin-14 1 $Somatostatin-14 A . yes native no no . . . 19663 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Somatostatin-14 _Entity.Sf_category entity _Entity.Sf_framecode Somatostatin-14 _Entity.Entry_ID 19663 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Somatostatin-14 _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 AGCKNFFWKTFTSC _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 14 _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 1641.918 _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 . ALA . 19663 1 2 . GLY . 19663 1 3 . CYS . 19663 1 4 . LYS . 19663 1 5 . ASN . 19663 1 6 . PHE . 19663 1 7 . PHE . 19663 1 8 . TRP . 19663 1 9 . LYS . 19663 1 10 . THR . 19663 1 11 . PHE . 19663 1 12 . THR . 19663 1 13 . SER . 19663 1 14 . CYS . 19663 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 . ALA 1 1 19663 1 . GLY 2 2 19663 1 . CYS 3 3 19663 1 . LYS 4 4 19663 1 . ASN 5 5 19663 1 . PHE 6 6 19663 1 . PHE 7 7 19663 1 . TRP 8 8 19663 1 . LYS 9 9 19663 1 . THR 10 10 19663 1 . PHE 11 11 19663 1 . THR 12 12 19663 1 . SER 13 13 19663 1 . CYS 14 14 19663 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 19663 _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 $Somatostatin-14 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19663 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 19663 _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 $Somatostatin-14 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19663 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19663 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'somatostatin-14 peptide dissolved in water containing 5% D-mannitol' _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 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19663 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19663 1 3 D-mannitol 'natural abundance' . . 1 $Somatostatin-14 . . 5 . . 'w/v %' . . . . 19663 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 19663 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.6 . pH 19663 1 pressure 1 1 atm 19663 1 temperature 298 . K 19663 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19663 _Software.ID 1 _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' . . 19663 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19663 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19663 _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 . . 19663 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19663 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_Avance_500 _NMR_spectrometer.Entry_ID 19663 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 19663 _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 Bruker_Avance_500 Bruker Avance . 500 . . . 19663 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 19663 _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 $Bruker_Avance_500 . . . . . . . . . . . . . . . . 19663 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance_500 . . . . . . . . . . . . . . . . 19663 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 19663 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 19663 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 19663 _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' . . . 19663 1 2 '2D 1H-1H NOESY' . . . 19663 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 19663 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 ALA H H 1 8.047 0.000 . . . . . A 1 ALA H1 . 19663 1 2 . 1 1 1 1 ALA HA H 1 3.844 0.000 . . . . . A 1 ALA HA . 19663 1 3 . 1 1 1 1 ALA HB1 H 1 1.359 0.000 . . . . . A 1 ALA HB1 . 19663 1 4 . 1 1 1 1 ALA HB2 H 1 1.359 0.000 . . . . . A 1 ALA HB2 . 19663 1 5 . 1 1 1 1 ALA HB3 H 1 1.359 0.000 . . . . . A 1 ALA HB3 . 19663 1 6 . 1 1 2 2 GLY H H 1 8.057 0.000 . . . . . A 2 GLY H . 19663 1 7 . 1 1 2 2 GLY HA2 H 1 4.098 0.000 . . . . . A 2 GLY HA2 . 19663 1 8 . 1 1 2 2 GLY HA3 H 1 4.098 0.000 . . . . . A 2 GLY HA3 . 19663 1 9 . 1 1 3 3 CYS H H 1 8.147 0.004 . . . . . A 3 CYS H . 19663 1 10 . 1 1 3 3 CYS HA H 1 4.715 0.011 . . . . . A 3 CYS HA . 19663 1 11 . 1 1 3 3 CYS HB2 H 1 3.423 0.000 . . . . . A 3 CYS HB2 . 19663 1 12 . 1 1 3 3 CYS HB3 H 1 2.954 0.000 . . . . . A 3 CYS HB3 . 19663 1 13 . 1 1 4 4 LYS H H 1 8.319 0.000 . . . . . A 4 LYS H . 19663 1 14 . 1 1 4 4 LYS HA H 1 4.428 0.004 . . . . . A 4 LYS HA . 19663 1 15 . 1 1 4 4 LYS HB2 H 1 1.875 0.010 . . . . . A 4 LYS HB2 . 19663 1 16 . 1 1 4 4 LYS HG2 H 1 1.382 0.000 . . . . . A 4 LYS HG2 . 19663 1 17 . 1 1 4 4 LYS HG3 H 1 1.564 0.002 . . . . . A 4 LYS HG3 . 19663 1 18 . 1 1 4 4 LYS HE2 H 1 2.614 0.000 . . . . . A 4 LYS HE2 . 19663 1 19 . 1 1 4 4 LYS HE3 H 1 3.200 0.000 . . . . . A 4 LYS HE3 . 19663 1 20 . 1 1 4 4 LYS HZ1 H 1 7.635 0.000 . . . . . A 4 LYS HZ1 . 19663 1 21 . 1 1 4 4 LYS HZ2 H 1 7.635 0.000 . . . . . A 4 LYS HZ2 . 19663 1 22 . 1 1 4 4 LYS HZ3 H 1 7.635 0.000 . . . . . A 4 LYS HZ3 . 19663 1 23 . 1 1 5 5 ASN H H 1 8.203 0.005 . . . . . A 5 ASN H . 19663 1 24 . 1 1 5 5 ASN HA H 1 4.803 0.003 . . . . . A 5 ASN HA . 19663 1 25 . 1 1 5 5 ASN HB2 H 1 2.902 0.008 . . . . . A 5 ASN HB2 . 19663 1 26 . 1 1 5 5 ASN HB3 H 1 2.432 0.000 . . . . . A 5 ASN HB3 . 19663 1 27 . 1 1 6 6 PHE H H 1 8.461 0.000 . . . . . . 6 PHE NH . 19663 1 28 . 1 1 6 6 PHE HA H 1 4.708 0.001 . . . . . A 6 PHE HA . 19663 1 29 . 1 1 6 6 PHE HB2 H 1 2.918 0.000 . . . . . . 6 PHE HB2 . 19663 1 30 . 1 1 6 6 PHE HB3 H 1 2.671 0.000 . . . . . . 6 PHE HB3 . 19663 1 31 . 1 1 7 7 PHE H H 1 8.458 0.000 . . . . . . 7 PHE NH . 19663 1 32 . 1 1 7 7 PHE HA H 1 4.817 0.000 . . . . . A 7 PHE HA . 19663 1 33 . 1 1 7 7 PHE HB2 H 1 2.900 0.000 . . . . . . 7 PHE HB2 . 19663 1 34 . 1 1 7 7 PHE HB3 H 1 2.671 0.000 . . . . . . 7 PHE HB3 . 19663 1 35 . 1 1 8 8 TRP H H 1 8.053 0.000 . . . . . A 8 TRP H . 19663 1 36 . 1 1 8 8 TRP HA H 1 4.551 0.001 . . . . . A 8 TRP HA . 19663 1 37 . 1 1 8 8 TRP HB2 H 1 2.923 0.012 . . . . . A 8 TRP HB2 . 19663 1 38 . 1 1 8 8 TRP HB3 H 1 3.017 0.002 . . . . . A 8 TRP HB3 . 19663 1 39 . 1 1 8 8 TRP HD1 H 1 7.365 0.008 . . . . . A 8 TRP HD1 . 19663 1 40 . 1 1 8 8 TRP HE1 H 1 10.197 0.000 . . . . . A 8 TRP HE1 . 19663 1 41 . 1 1 8 8 TRP HE3 H 1 7.237 0.006 . . . . . A 8 TRP HE3 . 19663 1 42 . 1 1 8 8 TRP HZ2 H 1 7.495 0.004 . . . . . A 8 TRP HZ2 . 19663 1 43 . 1 1 8 8 TRP HZ3 H 1 7.548 0.001 . . . . . A 8 TRP HZ3 . 19663 1 44 . 1 1 8 8 TRP HH2 H 1 6.953 0.001 . . . . . A 8 TRP HH2 . 19663 1 45 . 1 1 9 9 LYS H H 1 7.754 0.000 . . . . . A 9 LYS H . 19663 1 46 . 1 1 9 9 LYS HA H 1 4.394 0.000 . . . . . A 9 LYS HA . 19663 1 47 . 1 1 9 9 LYS HB2 H 1 1.766 0.010 . . . . . A 9 LYS HB2 . 19663 1 48 . 1 1 9 9 LYS HG2 H 1 1.471 0.000 . . . . . A 9 LYS HG2 . 19663 1 49 . 1 1 9 9 LYS HG3 H 1 1.335 0.005 . . . . . A 9 LYS HG3 . 19663 1 50 . 1 1 9 9 LYS HE2 H 1 2.751 0.000 . . . . . A 9 LYS HE2 . 19663 1 51 . 1 1 9 9 LYS HE3 H 1 2.751 0.000 . . . . . A 9 LYS HE3 . 19663 1 52 . 1 1 10 10 THR H H 1 7.853 0.004 . . . . . A 10 THR H . 19663 1 53 . 1 1 10 10 THR HA H 1 4.421 0.000 . . . . . A 10 THR HA . 19663 1 54 . 1 1 10 10 THR HB H 1 4.300 0.000 . . . . . A 10 THR HB . 19663 1 55 . 1 1 10 10 THR HG21 H 1 1.247 0.003 . . . . . A 10 THR HG21 . 19663 1 56 . 1 1 10 10 THR HG22 H 1 1.247 0.003 . . . . . A 10 THR HG22 . 19663 1 57 . 1 1 10 10 THR HG23 H 1 1.247 0.003 . . . . . A 10 THR HG23 . 19663 1 58 . 1 1 11 11 PHE H H 1 8.048 0.000 . . . . . . 11 PHE NH . 19663 1 59 . 1 1 11 11 PHE HA H 1 4.552 0.004 . . . . . A 11 PHE HA . 19663 1 60 . 1 1 11 11 PHE HB2 H 1 3.145 0.003 . . . . . . 11 PHE HB2 . 19663 1 61 . 1 1 11 11 PHE HB3 H 1 2.829 0.000 . . . . . . 11 PHE HB3 . 19663 1 62 . 1 1 12 12 THR H H 1 8.047 0.004 . . . . . A 12 THR H . 19663 1 63 . 1 1 12 12 THR HA H 1 4.610 0.000 . . . . . A 12 THR HA . 19663 1 64 . 1 1 12 12 THR HB H 1 4.390 0.000 . . . . . A 12 THR HB . 19663 1 65 . 1 1 12 12 THR HG21 H 1 1.347 0.001 . . . . . A 12 THR HG21 . 19663 1 66 . 1 1 12 12 THR HG22 H 1 1.347 0.001 . . . . . A 12 THR HG22 . 19663 1 67 . 1 1 12 12 THR HG23 H 1 1.347 0.001 . . . . . A 12 THR HG23 . 19663 1 68 . 1 1 13 13 SER H H 1 7.633 0.004 . . . . . A 13 SER H . 19663 1 69 . 1 1 13 13 SER HA H 1 4.726 0.004 . . . . . A 13 SER HA . 19663 1 70 . 1 1 13 13 SER HB2 H 1 3.423 0.001 . . . . . A 13 SER HB2 . 19663 1 71 . 1 1 14 14 CYS H H 1 8.112 0.015 . . . . . A 14 CYS H . 19663 1 72 . 1 1 14 14 CYS HA H 1 4.812 0.003 . . . . . A 14 CYS HA . 19663 1 73 . 1 1 14 14 CYS HB2 H 1 3.362 0.000 . . . . . A 14 CYS HB2 . 19663 1 74 . 1 1 14 14 CYS HB3 H 1 3.245 0.003 . . . . . A 14 CYS HB3 . 19663 1 stop_ save_