data_26040 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26040 _Entry.Title ; Solution structure of pseudin-2 analog (Ps-P) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-04-18 _Entry.Accession_date 2016-04-18 _Entry.Last_release_date 2016-07-08 _Entry.Original_release_date 2016-07-08 _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 Dasom Jeon . . . . 26040 2 Jin-Kyoung Kim . . . . 26040 3 Areum Shin . . . . 26040 4 Yangmee Kim . . . . 26040 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' . 26040 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID analog . 26040 pseudin-2 . 26040 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26040 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 164 26040 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 . . 2017-07-26 2016-04-18 update BMRB 'update entry citation' 26040 1 . . 2017-04-24 2016-04-18 original author 'original release' 26040 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2NCY 'BMRB Entry Tracking System' 26040 stop_ save_ ############### # Citations # ############### save_Ps-P _Citation.Sf_category citations _Citation.Sf_framecode Ps-P _Citation.Entry_ID 26040 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/s41598-017-01474-0 _Citation.PubMed_ID 28469145 _Citation.Full_citation . _Citation.Title ; Investigation of cationicity and structure of pseudin-2 analogues for enhanced bacterial selectivity and anti-inflammatory activity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific reports' _Citation.Journal_volume 7 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _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 1455 _Citation.Page_last 1455 _Citation.Year 2017 _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 Dasom Jeon D. . . . 26040 1 2 Min-Cheol Jeong M. C. . . 26040 1 3 Binu Jacob B. . . . 26040 1 4 'Jeong Kyu' Bang J. K. . . 26040 1 5 Eun-Hee Kim E. H. . . 26040 1 6 Chaejoon Cheong C. . . . 26040 1 7 'In Duk' Jung I. D. . . 26040 1 8 Yoonkyung Park Y. . . . 26040 1 9 Yangmee Kim Y. . . . 26040 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26040 _Assembly.ID 1 _Assembly.Name 'pseudin-2 analog (Ps-P)' _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 entity 1 $entity A . yes native no no . . . 26040 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 26040 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ps-P _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 ; GLNALKKVFQPIHEAIKLIN NHVQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 24 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2730.264 _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 GLY . 26040 1 2 2 LEU . 26040 1 3 3 ASN . 26040 1 4 4 ALA . 26040 1 5 5 LEU . 26040 1 6 6 LYS . 26040 1 7 7 LYS . 26040 1 8 8 VAL . 26040 1 9 9 PHE . 26040 1 10 10 GLN . 26040 1 11 11 PRO . 26040 1 12 12 ILE . 26040 1 13 13 HIS . 26040 1 14 14 GLU . 26040 1 15 15 ALA . 26040 1 16 16 ILE . 26040 1 17 17 LYS . 26040 1 18 18 LEU . 26040 1 19 19 ILE . 26040 1 20 20 ASN . 26040 1 21 21 ASN . 26040 1 22 22 HIS . 26040 1 23 23 VAL . 26040 1 24 24 GLN . 26040 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 26040 1 . LEU 2 2 26040 1 . ASN 3 3 26040 1 . ALA 4 4 26040 1 . LEU 5 5 26040 1 . LYS 6 6 26040 1 . LYS 7 7 26040 1 . VAL 8 8 26040 1 . PHE 9 9 26040 1 . GLN 10 10 26040 1 . PRO 11 11 26040 1 . ILE 12 12 26040 1 . HIS 13 13 26040 1 . GLU 14 14 26040 1 . ALA 15 15 26040 1 . ILE 16 16 26040 1 . LYS 17 17 26040 1 . LEU 18 18 26040 1 . ILE 19 19 26040 1 . ASN 20 20 26040 1 . ASN 21 21 26040 1 . HIS 22 22 26040 1 . VAL 23 23 26040 1 . GLN 24 24 26040 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 26040 _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 $entity . 43558 organism . 'Pseudis paradoxa' 'paradox frog' . . Eukaryota Metazoa Pseudis paradoxa . . . . . . . . . . . . . 26040 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 26040 _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 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . 26040 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_1mM_Ps-P _Sample.Sf_category sample _Sample.Sf_framecode 1mM_Ps-P _Sample.Entry_ID 26040 _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 DPC 'natural abundance' . . 1 $entity . . 200 . . mM . . . . 26040 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26040 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26040 1 stop_ save_ ####################### # Sample conditions # ####################### save_200mM_DPC _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 200mM_DPC _Sample_condition_list.Entry_ID 26040 _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 pressure 1 . atm 26040 1 temperature 303 . K 26040 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 26040 _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' . . 26040 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 26040 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 26040 _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 26040 _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 . . . 26040 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 26040 _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 NOESY' no . . . . . . . . . . 1 $1mM_Ps-P isotropic . . 1 $200mM_DPC . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26040 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $1mM_Ps-P isotropic . . 1 $200mM_DPC . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26040 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $1mM_Ps-P isotropic . . 1 $200mM_DPC . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26040 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_DSS _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode DSS _Chem_shift_reference.Entry_ID 26040 _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 . . . . . 26040 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 26040 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $200mM_DPC _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $DSS _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 NOESY' . . . 26040 1 2 '2D 1H-1H TOCSY' . . . 26040 1 3 '2D DQF-COSY' . . . 26040 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.950 0.004 . . . . . A 1 GLY HA2 . 26040 1 2 . 1 1 1 1 GLY HA3 H 1 3.839 0.007 . . . . . A 1 GLY HA3 . 26040 1 3 . 1 1 2 2 LEU H H 1 9.299 0.010 . . . . . A 2 LEU H . 26040 1 4 . 1 1 2 2 LEU HA H 1 4.163 0.003 . . . . . A 2 LEU HA . 26040 1 5 . 1 1 2 2 LEU HB2 H 1 1.771 0.011 . . . . . A 2 LEU HB2 . 26040 1 6 . 1 1 2 2 LEU HB3 H 1 1.771 0.011 . . . . . A 2 LEU HB3 . 26040 1 7 . 1 1 2 2 LEU HG H 1 1.649 0.010 . . . . . A 2 LEU HG . 26040 1 8 . 1 1 2 2 LEU HD21 H 1 0.991 0.001 . . . . . A 2 LEU HD21 . 26040 1 9 . 1 1 2 2 LEU HD22 H 1 0.991 0.001 . . . . . A 2 LEU HD22 . 26040 1 10 . 1 1 2 2 LEU HD23 H 1 0.991 0.001 . . . . . A 2 LEU HD23 . 26040 1 11 . 1 1 3 3 ASN H H 1 8.767 0.021 . . . . . A 3 ASN H . 26040 1 12 . 1 1 3 3 ASN HA H 1 4.344 0.019 . . . . . A 3 ASN HA . 26040 1 13 . 1 1 3 3 ASN HB2 H 1 2.835 0.021 . . . . . A 3 ASN HB2 . 26040 1 14 . 1 1 3 3 ASN HB3 H 1 2.771 0.009 . . . . . A 3 ASN HB3 . 26040 1 15 . 1 1 3 3 ASN HD21 H 1 6.895 0.008 . . . . . A 3 ASN HD21 . 26040 1 16 . 1 1 3 3 ASN HD22 H 1 7.066 0.044 . . . . . A 3 ASN HD22 . 26040 1 17 . 1 1 4 4 ALA H H 1 8.288 0.011 . . . . . A 4 ALA H . 26040 1 18 . 1 1 4 4 ALA HA H 1 4.154 0.004 . . . . . A 4 ALA HA . 26040 1 19 . 1 1 4 4 ALA HB1 H 1 1.478 0.024 . . . . . A 4 ALA HB1 . 26040 1 20 . 1 1 4 4 ALA HB2 H 1 1.478 0.024 . . . . . A 4 ALA HB2 . 26040 1 21 . 1 1 4 4 ALA HB3 H 1 1.478 0.024 . . . . . A 4 ALA HB3 . 26040 1 22 . 1 1 5 5 LEU H H 1 7.831 0.011 . . . . . A 5 LEU H . 26040 1 23 . 1 1 5 5 LEU HA H 1 4.080 0.011 . . . . . A 5 LEU HA . 26040 1 24 . 1 1 5 5 LEU HB2 H 1 1.758 0.008 . . . . . A 5 LEU HB2 . 26040 1 25 . 1 1 5 5 LEU HB3 H 1 1.758 0.008 . . . . . A 5 LEU HB3 . 26040 1 26 . 1 1 5 5 LEU HG H 1 1.620 0.011 . . . . . A 5 LEU HG . 26040 1 27 . 1 1 5 5 LEU HD11 H 1 0.890 0.010 . . . . . A 5 LEU HD11 . 26040 1 28 . 1 1 5 5 LEU HD12 H 1 0.890 0.010 . . . . . A 5 LEU HD12 . 26040 1 29 . 1 1 5 5 LEU HD13 H 1 0.890 0.010 . . . . . A 5 LEU HD13 . 26040 1 30 . 1 1 5 5 LEU HD21 H 1 1.037 0.042 . . . . . A 5 LEU HD21 . 26040 1 31 . 1 1 5 5 LEU HD22 H 1 1.037 0.042 . . . . . A 5 LEU HD22 . 26040 1 32 . 1 1 5 5 LEU HD23 H 1 1.037 0.042 . . . . . A 5 LEU HD23 . 26040 1 33 . 1 1 6 6 LYS H H 1 8.200 0.008 . . . . . A 6 LYS H . 26040 1 34 . 1 1 6 6 LYS HA H 1 4.041 0.002 . . . . . A 6 LYS HA . 26040 1 35 . 1 1 6 6 LYS HB2 H 1 1.968 0.011 . . . . . A 6 LYS HB2 . 26040 1 36 . 1 1 6 6 LYS HB3 H 1 1.968 0.011 . . . . . A 6 LYS HB3 . 26040 1 37 . 1 1 6 6 LYS HG2 H 1 1.531 0.014 . . . . . A 6 LYS HG2 . 26040 1 38 . 1 1 6 6 LYS HG3 H 1 1.531 0.014 . . . . . A 6 LYS HG3 . 26040 1 39 . 1 1 6 6 LYS HD2 H 1 1.815 0.015 . . . . . A 6 LYS HD2 . 26040 1 40 . 1 1 6 6 LYS HD3 H 1 1.815 0.015 . . . . . A 6 LYS HD3 . 26040 1 41 . 1 1 7 7 LYS H H 1 7.666 0.024 . . . . . A 7 LYS H . 26040 1 42 . 1 1 7 7 LYS HA H 1 3.986 0.007 . . . . . A 7 LYS HA . 26040 1 43 . 1 1 7 7 LYS HB2 H 1 1.960 0.007 . . . . . A 7 LYS HB2 . 26040 1 44 . 1 1 7 7 LYS HB3 H 1 1.960 0.007 . . . . . A 7 LYS HB3 . 26040 1 45 . 1 1 7 7 LYS HG2 H 1 1.589 0.027 . . . . . A 7 LYS HG2 . 26040 1 46 . 1 1 7 7 LYS HG3 H 1 1.516 0.007 . . . . . A 7 LYS HG3 . 26040 1 47 . 1 1 7 7 LYS HD2 H 1 1.831 0.025 . . . . . A 7 LYS HD2 . 26040 1 48 . 1 1 7 7 LYS HD3 H 1 1.831 0.025 . . . . . A 7 LYS HD3 . 26040 1 49 . 1 1 7 7 LYS HE2 H 1 2.942 0.030 . . . . . A 7 LYS HE2 . 26040 1 50 . 1 1 7 7 LYS HE3 H 1 2.942 0.030 . . . . . A 7 LYS HE3 . 26040 1 51 . 1 1 8 8 VAL H H 1 7.933 0.020 . . . . . A 8 VAL H . 26040 1 52 . 1 1 8 8 VAL HA H 1 4.179 0.013 . . . . . A 8 VAL HA . 26040 1 53 . 1 1 8 8 VAL HB H 1 2.175 0.024 . . . . . A 8 VAL HB . 26040 1 54 . 1 1 8 8 VAL HG11 H 1 0.985 0.017 . . . . . A 8 VAL HG11 . 26040 1 55 . 1 1 8 8 VAL HG12 H 1 0.985 0.017 . . . . . A 8 VAL HG12 . 26040 1 56 . 1 1 8 8 VAL HG13 H 1 0.985 0.017 . . . . . A 8 VAL HG13 . 26040 1 57 . 1 1 8 8 VAL HG21 H 1 0.985 0.017 . . . . . A 8 VAL HG21 . 26040 1 58 . 1 1 8 8 VAL HG22 H 1 0.985 0.017 . . . . . A 8 VAL HG22 . 26040 1 59 . 1 1 8 8 VAL HG23 H 1 0.985 0.017 . . . . . A 8 VAL HG23 . 26040 1 60 . 1 1 9 9 PHE H H 1 8.183 0.019 . . . . . A 9 PHE H . 26040 1 61 . 1 1 9 9 PHE HA H 1 4.643 0.002 . . . . . A 9 PHE HA . 26040 1 62 . 1 1 9 9 PHE HB2 H 1 3.417 0.007 . . . . . A 9 PHE HB2 . 26040 1 63 . 1 1 9 9 PHE HB3 H 1 3.181 0.013 . . . . . A 9 PHE HB3 . 26040 1 64 . 1 1 9 9 PHE HE1 H 1 7.419 0.009 . . . . . A 9 PHE HE1 . 26040 1 65 . 1 1 9 9 PHE HE2 H 1 7.419 0.009 . . . . . A 9 PHE HE2 . 26040 1 66 . 1 1 10 10 GLN H H 1 8.033 0.027 . . . . . A 10 GLN H . 26040 1 67 . 1 1 10 10 GLN HA H 1 4.165 0.005 . . . . . A 10 GLN HA . 26040 1 68 . 1 1 10 10 GLN HB2 H 1 2.319 0.019 . . . . . A 10 GLN HB2 . 26040 1 69 . 1 1 10 10 GLN HB3 H 1 2.116 0.023 . . . . . A 10 GLN HB3 . 26040 1 70 . 1 1 10 10 GLN HG2 H 1 2.471 0.014 . . . . . A 10 GLN HG2 . 26040 1 71 . 1 1 10 10 GLN HG3 H 1 2.471 0.014 . . . . . A 10 GLN HG3 . 26040 1 72 . 1 1 11 11 PRO HA H 1 4.643 0.000 . . . . . A 11 PRO HA . 26040 1 73 . 1 1 11 11 PRO HB2 H 1 1.948 0.041 . . . . . A 11 PRO HB2 . 26040 1 74 . 1 1 11 11 PRO HB3 H 1 1.841 0.016 . . . . . A 11 PRO HB3 . 26040 1 75 . 1 1 11 11 PRO HG2 H 1 1.977 0.007 . . . . . A 11 PRO HG2 . 26040 1 76 . 1 1 11 11 PRO HG3 H 1 1.977 0.007 . . . . . A 11 PRO HG3 . 26040 1 77 . 1 1 11 11 PRO HD2 H 1 3.735 0.011 . . . . . A 11 PRO HD2 . 26040 1 78 . 1 1 11 11 PRO HD3 H 1 3.735 0.011 . . . . . A 11 PRO HD3 . 26040 1 79 . 1 1 12 12 ILE H H 1 7.427 0.007 . . . . . A 12 ILE H . 26040 1 80 . 1 1 12 12 ILE HA H 1 3.716 0.027 . . . . . A 12 ILE HA . 26040 1 81 . 1 1 12 12 ILE HB H 1 1.986 0.006 . . . . . A 12 ILE HB . 26040 1 82 . 1 1 12 12 ILE HG21 H 1 0.958 0.009 . . . . . A 12 ILE HG21 . 26040 1 83 . 1 1 12 12 ILE HG22 H 1 0.958 0.009 . . . . . A 12 ILE HG22 . 26040 1 84 . 1 1 12 12 ILE HG23 H 1 0.958 0.009 . . . . . A 12 ILE HG23 . 26040 1 85 . 1 1 12 12 ILE HD11 H 1 0.860 0.010 . . . . . A 12 ILE HD11 . 26040 1 86 . 1 1 12 12 ILE HD12 H 1 0.860 0.010 . . . . . A 12 ILE HD12 . 26040 1 87 . 1 1 12 12 ILE HD13 H 1 0.860 0.010 . . . . . A 12 ILE HD13 . 26040 1 88 . 1 1 13 13 HIS H H 1 8.476 0.012 . . . . . A 13 HIS H . 26040 1 89 . 1 1 13 13 HIS HA H 1 4.369 0.026 . . . . . A 13 HIS HA . 26040 1 90 . 1 1 13 13 HIS HB2 H 1 3.446 0.015 . . . . . A 13 HIS HB2 . 26040 1 91 . 1 1 13 13 HIS HB3 H 1 3.115 0.123 . . . . . A 13 HIS HB3 . 26040 1 92 . 1 1 13 13 HIS HD2 H 1 7.203 0.036 . . . . . A 13 HIS HD2 . 26040 1 93 . 1 1 14 14 GLU H H 1 8.395 0.008 . . . . . A 14 GLU H . 26040 1 94 . 1 1 14 14 GLU HA H 1 3.979 0.005 . . . . . A 14 GLU HA . 26040 1 95 . 1 1 14 14 GLU HB2 H 1 2.198 0.019 . . . . . A 14 GLU HB2 . 26040 1 96 . 1 1 14 14 GLU HB3 H 1 2.101 0.025 . . . . . A 14 GLU HB3 . 26040 1 97 . 1 1 14 14 GLU HG2 H 1 2.499 0.028 . . . . . A 14 GLU HG2 . 26040 1 98 . 1 1 14 14 GLU HG3 H 1 2.499 0.028 . . . . . A 14 GLU HG3 . 26040 1 99 . 1 1 15 15 ALA H H 1 7.816 0.012 . . . . . A 15 ALA H . 26040 1 100 . 1 1 15 15 ALA HA H 1 3.999 0.010 . . . . . A 15 ALA HA . 26040 1 101 . 1 1 15 15 ALA HB1 H 1 1.398 0.017 . . . . . A 15 ALA HB1 . 26040 1 102 . 1 1 15 15 ALA HB2 H 1 1.398 0.017 . . . . . A 15 ALA HB2 . 26040 1 103 . 1 1 15 15 ALA HB3 H 1 1.398 0.017 . . . . . A 15 ALA HB3 . 26040 1 104 . 1 1 16 16 ILE H H 1 8.140 0.039 . . . . . A 16 ILE H . 26040 1 105 . 1 1 16 16 ILE HA H 1 3.635 0.014 . . . . . A 16 ILE HA . 26040 1 106 . 1 1 16 16 ILE HG21 H 1 0.928 0.008 . . . . . A 16 ILE HG21 . 26040 1 107 . 1 1 16 16 ILE HG22 H 1 0.928 0.008 . . . . . A 16 ILE HG22 . 26040 1 108 . 1 1 16 16 ILE HG23 H 1 0.928 0.008 . . . . . A 16 ILE HG23 . 26040 1 109 . 1 1 16 16 ILE HD11 H 1 0.819 0.013 . . . . . A 16 ILE HD11 . 26040 1 110 . 1 1 16 16 ILE HD12 H 1 0.819 0.013 . . . . . A 16 ILE HD12 . 26040 1 111 . 1 1 16 16 ILE HD13 H 1 0.819 0.013 . . . . . A 16 ILE HD13 . 26040 1 112 . 1 1 17 17 LYS H H 1 7.767 0.026 . . . . . A 17 LYS H . 26040 1 113 . 1 1 17 17 LYS HA H 1 4.157 0.003 . . . . . A 17 LYS HA . 26040 1 114 . 1 1 17 17 LYS HB2 H 1 1.939 0.018 . . . . . A 17 LYS HB2 . 26040 1 115 . 1 1 17 17 LYS HB3 H 1 1.939 0.018 . . . . . A 17 LYS HB3 . 26040 1 116 . 1 1 17 17 LYS HG2 H 1 1.532 0.022 . . . . . A 17 LYS HG2 . 26040 1 117 . 1 1 17 17 LYS HG3 H 1 1.532 0.022 . . . . . A 17 LYS HG3 . 26040 1 118 . 1 1 17 17 LYS HD2 H 1 1.739 0.014 . . . . . A 17 LYS HD2 . 26040 1 119 . 1 1 17 17 LYS HD3 H 1 1.739 0.014 . . . . . A 17 LYS HD3 . 26040 1 120 . 1 1 17 17 LYS HE2 H 1 2.961 0.015 . . . . . A 17 LYS HE2 . 26040 1 121 . 1 1 17 17 LYS HE3 H 1 2.961 0.015 . . . . . A 17 LYS HE3 . 26040 1 122 . 1 1 18 18 LEU H H 1 7.827 0.003 . . . . . A 18 LEU H . 26040 1 123 . 1 1 18 18 LEU HA H 1 3.751 0.007 . . . . . A 18 LEU HA . 26040 1 124 . 1 1 18 18 LEU HB2 H 1 1.802 0.012 . . . . . A 18 LEU HB2 . 26040 1 125 . 1 1 18 18 LEU HB3 H 1 1.802 0.012 . . . . . A 18 LEU HB3 . 26040 1 126 . 1 1 18 18 LEU HG H 1 1.617 0.013 . . . . . A 18 LEU HG . 26040 1 127 . 1 1 18 18 LEU HD11 H 1 0.868 0.002 . . . . . A 18 LEU HD11 . 26040 1 128 . 1 1 18 18 LEU HD12 H 1 0.868 0.002 . . . . . A 18 LEU HD12 . 26040 1 129 . 1 1 18 18 LEU HD13 H 1 0.868 0.002 . . . . . A 18 LEU HD13 . 26040 1 130 . 1 1 18 18 LEU HD21 H 1 0.868 0.002 . . . . . A 18 LEU HD21 . 26040 1 131 . 1 1 18 18 LEU HD22 H 1 0.868 0.002 . . . . . A 18 LEU HD22 . 26040 1 132 . 1 1 18 18 LEU HD23 H 1 0.868 0.002 . . . . . A 18 LEU HD23 . 26040 1 133 . 1 1 19 19 ILE H H 1 8.058 0.014 . . . . . A 19 ILE H . 26040 1 134 . 1 1 19 19 ILE HA H 1 3.740 0.004 . . . . . A 19 ILE HA . 26040 1 135 . 1 1 20 20 ASN H H 1 8.436 0.031 . . . . . A 20 ASN H . 26040 1 136 . 1 1 20 20 ASN HA H 1 4.527 0.007 . . . . . A 20 ASN HA . 26040 1 137 . 1 1 20 20 ASN HB2 H 1 2.818 0.013 . . . . . A 20 ASN HB2 . 26040 1 138 . 1 1 20 20 ASN HB3 H 1 2.749 0.008 . . . . . A 20 ASN HB3 . 26040 1 139 . 1 1 21 21 ASN H H 1 8.064 0.011 . . . . . A 21 ASN H . 26040 1 140 . 1 1 21 21 ASN HA H 1 4.603 0.002 . . . . . A 21 ASN HA . 26040 1 141 . 1 1 21 21 ASN HB2 H 1 2.839 0.017 . . . . . A 21 ASN HB2 . 26040 1 142 . 1 1 21 21 ASN HB3 H 1 2.762 0.010 . . . . . A 21 ASN HB3 . 26040 1 143 . 1 1 21 21 ASN HD21 H 1 6.740 0.009 . . . . . A 21 ASN HD21 . 26040 1 144 . 1 1 21 21 ASN HD22 H 1 7.651 0.011 . . . . . A 21 ASN HD22 . 26040 1 145 . 1 1 22 22 HIS H H 1 7.748 0.018 . . . . . A 22 HIS H . 26040 1 146 . 1 1 22 22 HIS HA H 1 4.322 0.011 . . . . . A 22 HIS HA . 26040 1 147 . 1 1 22 22 HIS HB2 H 1 3.471 0.000 . . . . . A 22 HIS HB2 . 26040 1 148 . 1 1 22 22 HIS HB3 H 1 3.188 0.009 . . . . . A 22 HIS HB3 . 26040 1 149 . 1 1 22 22 HIS HD2 H 1 7.247 0.007 . . . . . A 22 HIS HD2 . 26040 1 150 . 1 1 23 23 VAL H H 1 7.573 0.004 . . . . . A 23 VAL H . 26040 1 151 . 1 1 23 23 VAL HA H 1 4.092 0.010 . . . . . A 23 VAL HA . 26040 1 152 . 1 1 23 23 VAL HB H 1 2.250 0.031 . . . . . A 23 VAL HB . 26040 1 153 . 1 1 23 23 VAL HG11 H 1 0.987 0.006 . . . . . A 23 VAL HG11 . 26040 1 154 . 1 1 23 23 VAL HG12 H 1 0.987 0.006 . . . . . A 23 VAL HG12 . 26040 1 155 . 1 1 23 23 VAL HG13 H 1 0.987 0.006 . . . . . A 23 VAL HG13 . 26040 1 156 . 1 1 23 23 VAL HG21 H 1 0.902 0.013 . . . . . A 23 VAL HG21 . 26040 1 157 . 1 1 23 23 VAL HG22 H 1 0.902 0.013 . . . . . A 23 VAL HG22 . 26040 1 158 . 1 1 23 23 VAL HG23 H 1 0.902 0.013 . . . . . A 23 VAL HG23 . 26040 1 159 . 1 1 24 24 GLN H H 1 7.780 0.002 . . . . . A 24 GLN H . 26040 1 160 . 1 1 24 24 GLN HA H 1 4.177 0.009 . . . . . A 24 GLN HA . 26040 1 161 . 1 1 24 24 GLN HB2 H 1 1.925 0.003 . . . . . A 24 GLN HB2 . 26040 1 162 . 1 1 24 24 GLN HB3 H 1 1.925 0.003 . . . . . A 24 GLN HB3 . 26040 1 163 . 1 1 24 24 GLN HE21 H 1 7.557 0.009 . . . . . A 24 GLN HE21 . 26040 1 164 . 1 1 24 24 GLN HE22 H 1 7.557 0.009 . . . . . A 24 GLN HE22 . 26040 1 stop_ save_