data_26676 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26676 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for the redox-stable inhibitor of SPSB2-iNOS interaction - CP1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-10-03 _Entry.Accession_date 2015-10-03 _Entry.Last_release_date 2016-09-09 _Entry.Original_release_date 2016-09-09 _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 . _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 'Beow Keat' Yap . . . . 26676 2 Raymond Norton . . . . 26676 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26676 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 23 26676 '15N chemical shifts' 12 26676 '1H chemical shifts' 56 26676 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 . . 2016-09-09 . original BMRB . 26676 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26677 CP2 26676 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26676 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26921848 _Citation.Full_citation . _Citation.Title ; Redox-stable cyclic peptide inhibitors of the SPSB2-iNOS interaction ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 590 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 696 _Citation.Page_last 704 _Citation.Year 2016 _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 'Beow Keat' Yap . . . . 26676 1 2 J. Harjani . R. . . 26676 1 3 E. Leung . W. . . 26676 1 4 S. Nicholson . E. . . 26676 1 5 M. Scanlon . J. . . 26676 1 6 D. Chalmers . K. . . 26676 1 7 P. Thompson . E. . . 26676 1 8 J. Baell . B. . . 26676 1 9 Raymond Norton . . . . 26676 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26676 _Assembly.ID 1 _Assembly.Name CP1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 914.60 _Assembly.Enzyme_commission_number . _Assembly.Details 'Cyclic peptide c[(CST)VDINNN]' _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 XVDINNN 1 $XVDINNN A . yes native no no . . . 26676 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 peptide single . 1 . 1 CST-2 1 1 C . 1 . 1 VAL 2 2 N . CST na na C . VDINNN 2 Val N 26676 1 2 peptide single . 1 . 1 CST-2 1 1 N . 1 . 1 ASN 7 7 C . CST na na N . VDINNN 7 Asn C 26676 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_XVDINNN _Entity.Sf_category entity _Entity.Sf_framecode XVDINNN _Entity.Entry_ID 26676 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name XVDINNN _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 ; XVDINNN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 1, CST 2, V 3, D 4, I 5, N 6, N 7, N ; _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 7 _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 ; CST as residue 1 of CP1. Formula: C9 H17 N3 O4 S. Formula_weight: 263.31 Designation of each corresponding atoms of CST are shown in the image file highlighted in purple. ; _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 . CST-2 . 26676 1 2 . VAL . 26676 1 3 . ASP . 26676 1 4 . ILE . 26676 1 5 . ASN . 26676 1 6 . ASN . 26676 1 7 . ASN . 26676 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 . CST-2 1 1 26676 1 . VAL 2 2 26676 1 . ASP 3 3 26676 1 . ILE 4 4 26676 1 . ASN 5 5 26676 1 . ASN 6 6 26676 1 . ASN 7 7 26676 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 26676 _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 $XVDINNN . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . 'Synthesized using Fmoc-solid phase peptide synthesis' 26676 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 26676 _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 $XVDINNN . 'chemical synthesis' . . . . . . . . . . . . . . . . 26676 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26676 _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 CP1 'natural abundance' . . 1 $XVDINNN . . 700 . . uM . . . . 26676 1 stop_ save_ ####################### # Sample conditions # ####################### save_CP1_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode CP1_conditions _Sample_condition_list.Entry_ID 26676 _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 4.8 . pH 26676 1 temperature 283 . K 26676 1 stop_ save_ save_CP1_in_D2O _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode CP1_in_D2O _Sample_condition_list.Entry_ID 26676 _Sample_condition_list.ID 2 _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* 4.8 . pH* 26676 2 temperature 283 . K 26676 2 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 26676 _Software.ID 1 _Software.Name CcpNmr_Analysis _Software.Version 2.1.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 26676 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26676 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26676 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26676 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26676 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_AV600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode AV600 _NMR_spectrometer.Entry_ID 26676 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26676 _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 AV600 Bruker Avance . 600 . . . 26676 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 26676 _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 $CP1_conditions . . . 1 $AV600 . . . . . . . . . . . . . . . . 26676 1 2 '2D 1H-1H ROESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $CP1_conditions . . . 1 $AV600 . . . . . . . . . . . . . . . . 26676 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $CP1_conditions . . . 1 $AV600 . . . . . . . . . . . . . . . . 26676 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $CP1_conditions . . . 1 $AV600 . . . . . . . . . . . . . . . . 26676 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $CP1_in_D2O . . . 1 $AV600 . . . . . . . . . . . . . . . . 26676 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift _Chem_shift_reference.Entry_ID 26676 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26676 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26676 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26676 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 26676 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $CP1_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift _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' . . . 26676 1 2 '2D 1H-1H ROESY' . . . 26676 1 3 '2D DQF-COSY' . . . 26676 1 4 '2D 1H-15N HSQC' . . . 26676 1 5 '2D 1H-13C HSQC' . . . 26676 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 1 $CcpNmr_Analysis . . 26676 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 CST-2 H H 1 8.437 0.008 . 1 . . . . 1 CST H . 26676 1 2 . 1 1 1 1 CST-2 HA H 1 4.470 0.006 . 1 . . . . 1 CST HA . 26676 1 3 . 1 1 1 1 CST-2 HB2 H 1 3.005 0.006 . 2 . . . . 1 CST HB2 . 26676 1 4 . 1 1 1 1 CST-2 HB3 H 1 2.944 0.004 . 2 . . . . 1 CST HB3 . 26676 1 5 . 1 1 1 1 CST-2 HD1 H 1 2.626 0.007 . 1 . . . . 1 CST HD1 . 26676 1 6 . 1 1 1 1 CST-2 HE1 H 1 2.025 0.010 . 2 . . . . 1 CST HE1 . 26676 1 7 . 1 1 1 1 CST-2 HE2 H 1 1.959 0.004 . 2 . . . . 1 CST HE2 . 26676 1 8 . 1 1 1 1 CST-2 HZ H 1 4.429 0.010 . 1 . . . . 1 CST HZ . 26676 1 9 . 1 1 1 1 CST-2 HH11 H 1 8.419 0.003 . 1 . . . . 1 CST HH11 . 26676 1 10 . 1 1 1 1 CST-2 HH21 H 1 7.763 0.001 . 1 . . . . 1 CST HH21 . 26676 1 11 . 1 1 1 1 CST-2 HH22 H 1 7.279 0.001 . 1 . . . . 1 CST HH22 . 26676 1 12 . 1 1 1 1 CST-2 HI1 H 1 2.007 0.003 . 1 . . . . 1 CST HI1 . 26676 1 13 . 1 1 1 1 CST-2 HI2 H 1 2.007 0.003 . 1 . . . . 1 CST HI2 . 26676 1 14 . 1 1 1 1 CST-2 HI3 H 1 2.007 0.003 . 1 . . . . 1 CST HI3 . 26676 1 15 . 1 1 1 1 CST-2 CA C 13 53.065 0.000 . 1 . . . . 1 CST CA . 26676 1 16 . 1 1 1 1 CST-2 CB C 13 32.038 0.000 . 1 . . . . 1 CST CB . 26676 1 17 . 1 1 1 1 CST-2 CD C 13 27.406 0.000 . 1 . . . . 1 CST CD . 26676 1 18 . 1 1 1 1 CST-2 CE C 13 30.675 0.005 . 1 . . . . 1 CST CE . 26676 1 19 . 1 1 1 1 CST-2 CZ C 13 52.890 0.000 . 1 . . . . 1 CST CZ . 26676 1 20 . 1 1 1 1 CST-2 CI1 C 13 21.508 0.000 . 1 . . . . 1 CST CI1 . 26676 1 21 . 1 1 1 1 CST-2 N N 15 120.536 0.000 . 1 . . . . 1 CST N . 26676 1 22 . 1 1 1 1 CST-2 NH1 N 15 126.674 0.000 . 1 . . . . 1 CST NH1 . 26676 1 23 . 1 1 1 1 CST-2 NH2 N 15 109.438 0.002 . 1 . . . . 1 CST NH2 . 26676 1 24 . 1 1 2 2 VAL H H 1 8.428 0.003 . 1 . . . . 2 VAL H . 26676 1 25 . 1 1 2 2 VAL HA H 1 4.070 0.003 . 1 . . . . 2 VAL HA . 26676 1 26 . 1 1 2 2 VAL HB H 1 2.117 0.007 . 1 . . . . 2 VAL HB . 26676 1 27 . 1 1 2 2 VAL HG11 H 1 0.958 0.004 . 2 . . . . 2 VAL HG11 . 26676 1 28 . 1 1 2 2 VAL HG12 H 1 0.958 0.004 . 2 . . . . 2 VAL HG12 . 26676 1 29 . 1 1 2 2 VAL HG13 H 1 0.958 0.004 . 2 . . . . 2 VAL HG13 . 26676 1 30 . 1 1 2 2 VAL HG21 H 1 0.944 0.007 . 2 . . . . 2 VAL HG21 . 26676 1 31 . 1 1 2 2 VAL HG22 H 1 0.944 0.007 . 2 . . . . 2 VAL HG22 . 26676 1 32 . 1 1 2 2 VAL HG23 H 1 0.944 0.007 . 2 . . . . 2 VAL HG23 . 26676 1 33 . 1 1 2 2 VAL CA C 13 60.438 0.000 . 1 . . . . 2 VAL CA . 26676 1 34 . 1 1 2 2 VAL CB C 13 29.768 0.000 . 1 . . . . 2 VAL CB . 26676 1 35 . 1 1 2 2 VAL CG1 C 13 17.733 0.000 . 2 . . . . 2 VAL CG1 . 26676 1 36 . 1 1 2 2 VAL CG2 C 13 18.409 0.000 . 2 . . . . 2 VAL CG2 . 26676 1 37 . 1 1 2 2 VAL N N 15 122.081 0.000 . 1 . . . . 2 VAL N . 26676 1 38 . 1 1 3 3 ASP H H 1 8.168 0.002 . 1 . . . . 3 ASP H . 26676 1 39 . 1 1 3 3 ASP HA H 1 4.698 0.003 . 1 . . . . 3 ASP HA . 26676 1 40 . 1 1 3 3 ASP HB2 H 1 2.763 0.003 . 2 . . . . 3 ASP HB2 . 26676 1 41 . 1 1 3 3 ASP HB3 H 1 2.596 0.010 . 2 . . . . 3 ASP HB3 . 26676 1 42 . 1 1 3 3 ASP CA C 13 50.856 0.000 . 1 . . . . 3 ASP CA . 26676 1 43 . 1 1 3 3 ASP CB C 13 39.273 0.000 . 1 . . . . 3 ASP CB . 26676 1 44 . 1 1 3 3 ASP N N 15 122.050 0.000 . 1 . . . . 3 ASP N . 26676 1 45 . 1 1 4 4 ILE H H 1 8.386 0.010 . 1 . . . . 4 ILE H . 26676 1 46 . 1 1 4 4 ILE HA H 1 4.125 0.011 . 1 . . . . 4 ILE HA . 26676 1 47 . 1 1 4 4 ILE HB H 1 1.947 0.005 . 1 . . . . 4 ILE HB . 26676 1 48 . 1 1 4 4 ILE HG12 H 1 1.422 0.010 . 2 . . . . 4 ILE HG12 . 26676 1 49 . 1 1 4 4 ILE HG13 H 1 1.242 0.012 . 2 . . . . 4 ILE HG13 . 26676 1 50 . 1 1 4 4 ILE HG21 H 1 0.931 0.021 . 1 . . . . 4 ILE HG21 . 26676 1 51 . 1 1 4 4 ILE HG22 H 1 0.931 0.021 . 1 . . . . 4 ILE HG22 . 26676 1 52 . 1 1 4 4 ILE HG23 H 1 0.931 0.021 . 1 . . . . 4 ILE HG23 . 26676 1 53 . 1 1 4 4 ILE HD11 H 1 0.896 0.006 . 1 . . . . 4 ILE HD11 . 26676 1 54 . 1 1 4 4 ILE HD12 H 1 0.896 0.006 . 1 . . . . 4 ILE HD12 . 26676 1 55 . 1 1 4 4 ILE HD13 H 1 0.896 0.006 . 1 . . . . 4 ILE HD13 . 26676 1 56 . 1 1 4 4 ILE CA C 13 59.810 0.000 . 1 . . . . 4 ILE CA . 26676 1 57 . 1 1 4 4 ILE CB C 13 35.647 0.000 . 1 . . . . 4 ILE CB . 26676 1 58 . 1 1 4 4 ILE CG1 C 13 24.541 0.010 . 1 . . . . 4 ILE CG1 . 26676 1 59 . 1 1 4 4 ILE CG2 C 13 14.852 0.000 . 1 . . . . 4 ILE CG2 . 26676 1 60 . 1 1 4 4 ILE CD1 C 13 10.893 0.000 . 1 . . . . 4 ILE CD1 . 26676 1 61 . 1 1 4 4 ILE N N 15 121.557 0.000 . 1 . . . . 4 ILE N . 26676 1 62 . 1 1 5 5 ASN H H 1 8.493 0.004 . 1 . . . . 5 ASN H . 26676 1 63 . 1 1 5 5 ASN HA H 1 4.704 0.002 . 1 . . . . 5 ASN HA . 26676 1 64 . 1 1 5 5 ASN HB2 H 1 2.792 0.008 . 2 . . . . 5 ASN HB2 . 26676 1 65 . 1 1 5 5 ASN HB3 H 1 2.890 0.006 . 2 . . . . 5 ASN HB3 . 26676 1 66 . 1 1 5 5 ASN HD21 H 1 7.852 0.010 . 1 . . . . 5 ASN HD21 . 26676 1 67 . 1 1 5 5 ASN HD22 H 1 6.999 0.001 . 1 . . . . 5 ASN HD22 . 26676 1 68 . 1 1 5 5 ASN CA C 13 50.856 0.000 . 1 . . . . 5 ASN CA . 26676 1 69 . 1 1 5 5 ASN CB C 13 35.970 0.015 . 1 . . . . 5 ASN CB . 26676 1 70 . 1 1 5 5 ASN N N 15 119.596 0.000 . 1 . . . . 5 ASN N . 26676 1 71 . 1 1 5 5 ASN ND2 N 15 114.414 0.003 . 1 . . . . 5 ASN ND2 . 26676 1 72 . 1 1 6 6 ASN H H 1 8.095 0.006 . 1 . . . . 6 ASN H . 26676 1 73 . 1 1 6 6 ASN HA H 1 4.702 0.001 . 1 . . . . 6 ASN HA . 26676 1 74 . 1 1 6 6 ASN HB2 H 1 2.745 0.010 . 2 . . . . 6 ASN HB2 . 26676 1 75 . 1 1 6 6 ASN HB3 H 1 2.906 0.009 . 2 . . . . 6 ASN HB3 . 26676 1 76 . 1 1 6 6 ASN HD21 H 1 6.947 0.001 . 1 . . . . 6 ASN HD21 . 26676 1 77 . 1 1 6 6 ASN HD22 H 1 7.677 0.005 . 1 . . . . 6 ASN HD22 . 26676 1 78 . 1 1 6 6 ASN CA C 13 50.856 0.000 . 1 . . . . 6 ASN CA . 26676 1 79 . 1 1 6 6 ASN CB C 13 35.452 0.019 . 1 . . . . 6 ASN CB . 26676 1 80 . 1 1 6 6 ASN N N 15 117.018 0.000 . 1 . . . . 6 ASN N . 26676 1 81 . 1 1 6 6 ASN ND2 N 15 113.021 0.006 . 1 . . . . 6 ASN ND2 . 26676 1 82 . 1 1 7 7 ASN H H 1 8.606 0.005 . 1 . . . . 7 ASN H . 26676 1 83 . 1 1 7 7 ASN HA H 1 4.699 0.003 . 1 . . . . 7 ASN HA . 26676 1 84 . 1 1 7 7 ASN HB2 H 1 2.760 0.005 . 2 . . . . 7 ASN HB2 . 26676 1 85 . 1 1 7 7 ASN HB3 H 1 2.896 0.002 . 2 . . . . 7 ASN HB3 . 26676 1 86 . 1 1 7 7 ASN HD21 H 1 6.947 0.002 . 1 . . . . 7 ASN HD21 . 26676 1 87 . 1 1 7 7 ASN HD22 H 1 7.807 0.006 . 1 . . . . 7 ASN HD22 . 26676 1 88 . 1 1 7 7 ASN CA C 13 50.856 0.000 . 1 . . . . 7 ASN CA . 26676 1 89 . 1 1 7 7 ASN CB C 13 36.565 0.001 . 1 . . . . 7 ASN CB . 26676 1 90 . 1 1 7 7 ASN N N 15 118.272 0.000 . 1 . . . . 7 ASN N . 26676 1 91 . 1 1 7 7 ASN ND2 N 15 113.674 0.018 . 1 . . . . 7 ASN ND2 . 26676 1 stop_ save_