data_30124 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30124 _Entry.Title ; Con-Vc11-22 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-06-22 _Entry.Accession_date 2016-06-22 _Entry.Last_release_date 2016-11-11 _Entry.Original_release_date 2016-11-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _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 B. Chittoor B. . . . 30124 2 B. Krishnarjuna B. . . . 30124 3 C. MacRaild C. A. . . 30124 4 S. Robinson S. D. . . 30124 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Single disulfide-directed beta hairpin' . 30124 'UNKNOWN FUNCTION' . 30124 contryphan-Vc1 . 30124 'peptide scaffold' . 30124 stability . 30124 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30124 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 73 30124 '15N chemical shifts' 24 30124 '1H chemical shifts' 148 30124 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 . . 2017-05-25 . original BMRB . 30124 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5KKM 'BMRB Entry Tracking System' 30124 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30124 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28437072 _Citation.Full_citation . _Citation.Title ; The Single Disulfide-Directed beta-Hairpin Fold. Dynamics, Stability, and Engineering ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 56 _Citation.Journal_issue 19 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 2455 _Citation.Page_last 2466 _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 Balasubramanyam Chittoor B. . . . 30124 1 2 Bankala Krishnarjuna B. . . . 30124 1 3 Rodrigo Morales . . . . 30124 1 4 Christopher MacRaild C. A. . . 30124 1 5 Maiada Sadek M. . . . 30124 1 6 Eleanor Leung . . . . 30124 1 7 Samuel Robinson S. D. . . 30124 1 8 Michael Pennington M. W. . . 30124 1 9 Raymond Norton R. S. . . 30124 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30124 _Assembly.ID 1 _Assembly.Name 'O2_contryphan_Vc1 prepropeptide' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30124 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30124 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'O2_contryphan_Vc1 prepropeptide' _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 ; QWCQPGYAYNPVLGICTITL SR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 68-89' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2484.871 _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 GLN . 30124 1 2 2 TRP . 30124 1 3 3 CYS . 30124 1 4 4 GLN . 30124 1 5 5 PRO . 30124 1 6 6 GLY . 30124 1 7 7 TYR . 30124 1 8 8 ALA . 30124 1 9 9 TYR . 30124 1 10 10 ASN . 30124 1 11 11 PRO . 30124 1 12 12 VAL . 30124 1 13 13 LEU . 30124 1 14 14 GLY . 30124 1 15 15 ILE . 30124 1 16 16 CYS . 30124 1 17 17 THR . 30124 1 18 18 ILE . 30124 1 19 19 THR . 30124 1 20 20 LEU . 30124 1 21 21 SER . 30124 1 22 22 ARG . 30124 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 . GLN 1 1 30124 1 . TRP 2 2 30124 1 . CYS 3 3 30124 1 . GLN 4 4 30124 1 . PRO 5 5 30124 1 . GLY 6 6 30124 1 . TYR 7 7 30124 1 . ALA 8 8 30124 1 . TYR 9 9 30124 1 . ASN 10 10 30124 1 . PRO 11 11 30124 1 . VAL 12 12 30124 1 . LEU 13 13 30124 1 . GLY 14 14 30124 1 . ILE 15 15 30124 1 . CYS 16 16 30124 1 . THR 17 17 30124 1 . ILE 18 18 30124 1 . THR 19 19 30124 1 . LEU 20 20 30124 1 . SER 21 21 30124 1 . ARG 22 22 30124 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 30124 _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_1 . 319920 organism . 'Conus victoriae' 'Queen Victoria cone' . . Eukaryota Metazoa Conus victoriae . . . . . . . . . . . . . 30124 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 30124 _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_1 . 'recombinant technology' 'Escherichia coli' . . 511693 Escherichia coli BL21 . . . . . pET32a . . . 30124 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30124 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '500 uM Con-Vc1R, 93% H2O/7% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 Con-Vc1R 'natural abundance' . . 1 $entity_1 . . 500 . . uM 0.2 . . . 30124 1 2 H2O 'natural abundance' . . . . . . 93 . . % . . . . 30124 1 3 D2O 'natural abundance' . . . . . . 7 . . % . . . . 30124 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 30124 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 30124 1 pH 4.0 . pH 30124 1 pressure 1 . atm 30124 1 temperature 293 . K 30124 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30124 _Software.ID 1 _Software.Name Analysis _Software.Version 2.1.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30124 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30124 1 'peak picking' 30124 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30124 _Software.ID 2 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 30124 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30124 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30124 _Software.ID 3 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30124 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30124 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30124 _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 30124 _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 NMR_spectrometer_1 Bruker Avance . 600 . . . 30124 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 30124 _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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30124 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30124 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30124 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30124 1 5 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30124 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30124 _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 dioxane protons . . . . ppm 3.75 external indirect 0.25144953 . . . . . 30124 1 H 1 dioxane protons . . . . ppm 3.75 internal direct 1 . . . . . 30124 1 N 15 dioxane protons . . . . ppm 3.75 external indirect 0.101329118 . . . . . 30124 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30124 _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 $chem_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 NOESY' . . . 30124 1 2 '2D 1H-1H TOCSY' . . . 30124 1 3 '2D 1H-15N HSQC' . . . 30124 1 4 '2D 1H-13C HSQC' . . . 30124 1 5 '2D DQF-COSY' . . . 30124 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 GLN HA H 1 3.801 0.000 . . . . . A 1 GLN HA . 30124 1 2 . 1 1 1 1 GLN HB2 H 1 1.646 0.001 . . . . . A 1 GLN HB2 . 30124 1 3 . 1 1 1 1 GLN HB3 H 1 1.535 0.000 . . . . . A 1 GLN HB3 . 30124 1 4 . 1 1 1 1 GLN HG3 H 1 2.067 0.000 . . . . . A 1 GLN HG3 . 30124 1 5 . 1 1 1 1 GLN HE21 H 1 6.910 0.000 . . . . . A 1 GLN HE21 . 30124 1 6 . 1 1 1 1 GLN HE22 H 1 7.390 0.000 . . . . . A 1 GLN HE22 . 30124 1 7 . 1 1 1 1 GLN CB C 13 27.114 0.001 . . . . . A 1 GLN CB . 30124 1 8 . 1 1 1 1 GLN NE2 N 15 112.337 0.002 . . . . . A 1 GLN NE2 . 30124 1 9 . 1 1 2 2 TRP H H 1 8.748 0.001 . . . . . A 2 TRP H . 30124 1 10 . 1 1 2 2 TRP HA H 1 4.497 0.005 . . . . . A 2 TRP HA . 30124 1 11 . 1 1 2 2 TRP HB3 H 1 3.168 0.002 . . . . . A 2 TRP HB3 . 30124 1 12 . 1 1 2 2 TRP HD1 H 1 7.233 0.000 . . . . . A 2 TRP HD1 . 30124 1 13 . 1 1 2 2 TRP HE1 H 1 10.005 0.002 . . . . . A 2 TRP HE1 . 30124 1 14 . 1 1 2 2 TRP HE3 H 1 7.434 0.005 . . . . . A 2 TRP HE3 . 30124 1 15 . 1 1 2 2 TRP HZ2 H 1 7.444 0.001 . . . . . A 2 TRP HZ2 . 30124 1 16 . 1 1 2 2 TRP HZ3 H 1 7.045 0.004 . . . . . A 2 TRP HZ3 . 30124 1 17 . 1 1 2 2 TRP HH2 H 1 7.196 0.000 . . . . . A 2 TRP HH2 . 30124 1 18 . 1 1 2 2 TRP CA C 13 58.421 0.000 . . . . . A 2 TRP CA . 30124 1 19 . 1 1 2 2 TRP CB C 13 30.002 0.000 . . . . . A 2 TRP CB . 30124 1 20 . 1 1 2 2 TRP CD1 C 13 127.396 0.000 . . . . . A 2 TRP CD1 . 30124 1 21 . 1 1 2 2 TRP CE3 C 13 120.598 0.000 . . . . . A 2 TRP CE3 . 30124 1 22 . 1 1 2 2 TRP CZ2 C 13 114.388 0.000 . . . . . A 2 TRP CZ2 . 30124 1 23 . 1 1 2 2 TRP CZ3 C 13 121.695 0.000 . . . . . A 2 TRP CZ3 . 30124 1 24 . 1 1 2 2 TRP N N 15 126.011 0.000 . . . . . A 2 TRP N . 30124 1 25 . 1 1 2 2 TRP NE1 N 15 129.476 0.000 . . . . . A 2 TRP NE1 . 30124 1 26 . 1 1 3 3 CYS H H 1 7.797 0.003 . . . . . A 3 CYS H . 30124 1 27 . 1 1 3 3 CYS HA H 1 4.693 0.005 . . . . . A 3 CYS HA . 30124 1 28 . 1 1 3 3 CYS HB2 H 1 2.922 0.002 . . . . . A 3 CYS HB2 . 30124 1 29 . 1 1 3 3 CYS HB3 H 1 2.389 0.002 . . . . . A 3 CYS HB3 . 30124 1 30 . 1 1 3 3 CYS CA C 13 51.873 0.000 . . . . . A 3 CYS CA . 30124 1 31 . 1 1 3 3 CYS CB C 13 42.124 0.003 . . . . . A 3 CYS CB . 30124 1 32 . 1 1 3 3 CYS N N 15 121.322 0.000 . . . . . A 3 CYS N . 30124 1 33 . 1 1 4 4 GLN H H 1 8.650 0.000 . . . . . A 4 GLN H . 30124 1 34 . 1 1 4 4 GLN HA H 1 4.036 0.007 . . . . . A 4 GLN HA . 30124 1 35 . 1 1 4 4 GLN HB2 H 1 1.955 0.000 . . . . . A 4 GLN HB2 . 30124 1 36 . 1 1 4 4 GLN HB3 H 1 1.765 0.000 . . . . . A 4 GLN HB3 . 30124 1 37 . 1 1 4 4 GLN HG2 H 1 2.175 0.004 . . . . . A 4 GLN HG2 . 30124 1 38 . 1 1 4 4 GLN HG3 H 1 2.052 0.000 . . . . . A 4 GLN HG3 . 30124 1 39 . 1 1 4 4 GLN HE21 H 1 6.725 0.002 . . . . . A 4 GLN HE21 . 30124 1 40 . 1 1 4 4 GLN HE22 H 1 7.117 0.001 . . . . . A 4 GLN HE22 . 30124 1 41 . 1 1 4 4 GLN CA C 13 54.532 0.000 . . . . . A 4 GLN CA . 30124 1 42 . 1 1 4 4 GLN CB C 13 27.155 0.013 . . . . . A 4 GLN CB . 30124 1 43 . 1 1 4 4 GLN CG C 13 33.471 0.003 . . . . . A 4 GLN CG . 30124 1 44 . 1 1 4 4 GLN N N 15 121.392 0.000 . . . . . A 4 GLN N . 30124 1 45 . 1 1 4 4 GLN NE2 N 15 112.132 0.001 . . . . . A 4 GLN NE2 . 30124 1 46 . 1 1 5 5 PRO HA H 1 4.372 0.000 . . . . . A 5 PRO HA . 30124 1 47 . 1 1 5 5 PRO HB2 H 1 1.907 0.001 . . . . . A 5 PRO HB2 . 30124 1 48 . 1 1 5 5 PRO HB3 H 1 2.372 0.001 . . . . . A 5 PRO HB3 . 30124 1 49 . 1 1 5 5 PRO HG2 H 1 2.219 0.002 . . . . . A 5 PRO HG2 . 30124 1 50 . 1 1 5 5 PRO HG3 H 1 2.078 0.001 . . . . . A 5 PRO HG3 . 30124 1 51 . 1 1 5 5 PRO HD2 H 1 3.688 0.001 . . . . . A 5 PRO HD2 . 30124 1 52 . 1 1 5 5 PRO HD3 H 1 3.825 0.003 . . . . . A 5 PRO HD3 . 30124 1 53 . 1 1 5 5 PRO CA C 13 64.574 0.000 . . . . . A 5 PRO CA . 30124 1 54 . 1 1 5 5 PRO CB C 13 31.746 0.001 . . . . . A 5 PRO CB . 30124 1 55 . 1 1 5 5 PRO CG C 13 28.163 0.019 . . . . . A 5 PRO CG . 30124 1 56 . 1 1 5 5 PRO CD C 13 50.376 0.005 . . . . . A 5 PRO CD . 30124 1 57 . 1 1 6 6 GLY H H 1 8.895 0.002 . . . . . A 6 GLY H . 30124 1 58 . 1 1 6 6 GLY HA2 H 1 4.342 0.017 . . . . . A 6 GLY HA2 . 30124 1 59 . 1 1 6 6 GLY HA3 H 1 3.618 0.002 . . . . . A 6 GLY HA3 . 30124 1 60 . 1 1 6 6 GLY CA C 13 45.085 0.001 . . . . . A 6 GLY CA . 30124 1 61 . 1 1 6 6 GLY N N 15 112.309 0.000 . . . . . A 6 GLY N . 30124 1 62 . 1 1 7 7 TYR H H 1 8.311 0.000 . . . . . A 7 TYR H . 30124 1 63 . 1 1 7 7 TYR HA H 1 5.050 0.002 . . . . . A 7 TYR HA . 30124 1 64 . 1 1 7 7 TYR HB2 H 1 2.386 0.002 . . . . . A 7 TYR HB2 . 30124 1 65 . 1 1 7 7 TYR HB3 H 1 3.345 0.001 . . . . . A 7 TYR HB3 . 30124 1 66 . 1 1 7 7 TYR HD1 H 1 6.698 0.004 . . . . . A 7 TYR HD1 . 30124 1 67 . 1 1 7 7 TYR HD2 H 1 6.698 0.004 . . . . . A 7 TYR HD2 . 30124 1 68 . 1 1 7 7 TYR HE1 H 1 6.723 0.001 . . . . . A 7 TYR HE1 . 30124 1 69 . 1 1 7 7 TYR HE2 H 1 6.723 0.001 . . . . . A 7 TYR HE2 . 30124 1 70 . 1 1 7 7 TYR CA C 13 56.451 0.000 . . . . . A 7 TYR CA . 30124 1 71 . 1 1 7 7 TYR CB C 13 41.574 0.002 . . . . . A 7 TYR CB . 30124 1 72 . 1 1 7 7 TYR CD1 C 13 132.644 0.002 . . . . . A 7 TYR CD1 . 30124 1 73 . 1 1 7 7 TYR CD2 C 13 132.644 0.002 . . . . . A 7 TYR CD2 . 30124 1 74 . 1 1 7 7 TYR CE1 C 13 118.030 0.000 . . . . . A 7 TYR CE1 . 30124 1 75 . 1 1 7 7 TYR CE2 C 13 118.030 0.000 . . . . . A 7 TYR CE2 . 30124 1 76 . 1 1 7 7 TYR N N 15 120.086 0.000 . . . . . A 7 TYR N . 30124 1 77 . 1 1 8 8 ALA H H 1 9.258 0.002 . . . . . A 8 ALA H . 30124 1 78 . 1 1 8 8 ALA HA H 1 4.647 0.001 . . . . . A 8 ALA HA . 30124 1 79 . 1 1 8 8 ALA HB1 H 1 1.346 0.001 . . . . . A 8 ALA HB1 . 30124 1 80 . 1 1 8 8 ALA HB2 H 1 1.346 0.001 . . . . . A 8 ALA HB2 . 30124 1 81 . 1 1 8 8 ALA HB3 H 1 1.346 0.001 . . . . . A 8 ALA HB3 . 30124 1 82 . 1 1 8 8 ALA CA C 13 51.089 0.000 . . . . . A 8 ALA CA . 30124 1 83 . 1 1 8 8 ALA CB C 13 22.318 0.000 . . . . . A 8 ALA CB . 30124 1 84 . 1 1 8 8 ALA N N 15 121.341 0.000 . . . . . A 8 ALA N . 30124 1 85 . 1 1 9 9 TYR H H 1 9.080 0.000 . . . . . A 9 TYR H . 30124 1 86 . 1 1 9 9 TYR HA H 1 4.310 0.002 . . . . . A 9 TYR HA . 30124 1 87 . 1 1 9 9 TYR HB2 H 1 3.021 0.000 . . . . . A 9 TYR HB2 . 30124 1 88 . 1 1 9 9 TYR HB3 H 1 2.804 0.001 . . . . . A 9 TYR HB3 . 30124 1 89 . 1 1 9 9 TYR HD1 H 1 6.832 0.068 . . . . . A 9 TYR HD1 . 30124 1 90 . 1 1 9 9 TYR HD2 H 1 6.832 0.068 . . . . . A 9 TYR HD2 . 30124 1 91 . 1 1 9 9 TYR HE1 H 1 6.595 0.076 . . . . . A 9 TYR HE1 . 30124 1 92 . 1 1 9 9 TYR HE2 H 1 6.595 0.076 . . . . . A 9 TYR HE2 . 30124 1 93 . 1 1 9 9 TYR CA C 13 59.700 0.000 . . . . . A 9 TYR CA . 30124 1 94 . 1 1 9 9 TYR CB C 13 39.112 0.012 . . . . . A 9 TYR CB . 30124 1 95 . 1 1 9 9 TYR CD1 C 13 132.783 0.001 . . . . . A 9 TYR CD1 . 30124 1 96 . 1 1 9 9 TYR CD2 C 13 132.783 0.001 . . . . . A 9 TYR CD2 . 30124 1 97 . 1 1 9 9 TYR CE1 C 13 117.990 0.000 . . . . . A 9 TYR CE1 . 30124 1 98 . 1 1 9 9 TYR CE2 C 13 117.990 0.000 . . . . . A 9 TYR CE2 . 30124 1 99 . 1 1 9 9 TYR N N 15 124.588 0.000 . . . . . A 9 TYR N . 30124 1 100 . 1 1 10 10 ASN H H 1 8.169 0.002 . . . . . A 10 ASN H . 30124 1 101 . 1 1 10 10 ASN HA H 1 5.072 0.000 . . . . . A 10 ASN HA . 30124 1 102 . 1 1 10 10 ASN HB2 H 1 2.803 0.001 . . . . . A 10 ASN HB2 . 30124 1 103 . 1 1 10 10 ASN HB3 H 1 3.000 0.001 . . . . . A 10 ASN HB3 . 30124 1 104 . 1 1 10 10 ASN HD21 H 1 7.763 0.001 . . . . . A 10 ASN HD21 . 30124 1 105 . 1 1 10 10 ASN HD22 H 1 7.354 0.001 . . . . . A 10 ASN HD22 . 30124 1 106 . 1 1 10 10 ASN CA C 13 49.279 0.000 . . . . . A 10 ASN CA . 30124 1 107 . 1 1 10 10 ASN CB C 13 39.478 0.001 . . . . . A 10 ASN CB . 30124 1 108 . 1 1 10 10 ASN N N 15 128.531 0.000 . . . . . A 10 ASN N . 30124 1 109 . 1 1 10 10 ASN ND2 N 15 115.012 0.003 . . . . . A 10 ASN ND2 . 30124 1 110 . 1 1 11 11 PRO HA H 1 4.031 0.001 . . . . . A 11 PRO HA . 30124 1 111 . 1 1 11 11 PRO HB3 H 1 2.411 0.000 . . . . . A 11 PRO HB3 . 30124 1 112 . 1 1 11 11 PRO HG2 H 1 2.051 0.001 . . . . . A 11 PRO HG2 . 30124 1 113 . 1 1 11 11 PRO HG3 H 1 2.111 0.000 . . . . . A 11 PRO HG3 . 30124 1 114 . 1 1 11 11 PRO HD3 H 1 3.902 0.001 . . . . . A 11 PRO HD3 . 30124 1 115 . 1 1 11 11 PRO CA C 13 64.047 0.000 . . . . . A 11 PRO CA . 30124 1 116 . 1 1 11 11 PRO CB C 13 32.322 0.000 . . . . . A 11 PRO CB . 30124 1 117 . 1 1 11 11 PRO CG C 13 27.033 0.000 . . . . . A 11 PRO CG . 30124 1 118 . 1 1 11 11 PRO CD C 13 51.087 0.000 . . . . . A 11 PRO CD . 30124 1 119 . 1 1 12 12 VAL H H 1 7.569 0.001 . . . . . A 12 VAL H . 30124 1 120 . 1 1 12 12 VAL HA H 1 3.749 0.002 . . . . . A 12 VAL HA . 30124 1 121 . 1 1 12 12 VAL HB H 1 2.109 0.004 . . . . . A 12 VAL HB . 30124 1 122 . 1 1 12 12 VAL HG11 H 1 0.903 0.002 . . . . . A 12 VAL HG11 . 30124 1 123 . 1 1 12 12 VAL HG12 H 1 0.903 0.002 . . . . . A 12 VAL HG12 . 30124 1 124 . 1 1 12 12 VAL HG13 H 1 0.903 0.002 . . . . . A 12 VAL HG13 . 30124 1 125 . 1 1 12 12 VAL HG21 H 1 0.998 0.002 . . . . . A 12 VAL HG21 . 30124 1 126 . 1 1 12 12 VAL HG22 H 1 0.998 0.002 . . . . . A 12 VAL HG22 . 30124 1 127 . 1 1 12 12 VAL HG23 H 1 0.998 0.002 . . . . . A 12 VAL HG23 . 30124 1 128 . 1 1 12 12 VAL CA C 13 65.364 0.000 . . . . . A 12 VAL CA . 30124 1 129 . 1 1 12 12 VAL CB C 13 32.073 0.000 . . . . . A 12 VAL CB . 30124 1 130 . 1 1 12 12 VAL CG1 C 13 21.042 0.000 . . . . . A 12 VAL CG1 . 30124 1 131 . 1 1 12 12 VAL CG2 C 13 22.286 0.000 . . . . . A 12 VAL CG2 . 30124 1 132 . 1 1 12 12 VAL N N 15 119.476 0.000 . . . . . A 12 VAL N . 30124 1 133 . 1 1 13 13 LEU H H 1 6.947 0.000 . . . . . A 13 LEU H . 30124 1 134 . 1 1 13 13 LEU HA H 1 4.282 0.002 . . . . . A 13 LEU HA . 30124 1 135 . 1 1 13 13 LEU HB3 H 1 1.291 0.001 . . . . . A 13 LEU HB3 . 30124 1 136 . 1 1 13 13 LEU HG H 1 1.525 0.001 . . . . . A 13 LEU HG . 30124 1 137 . 1 1 13 13 LEU HD11 H 1 0.824 0.002 . . . . . A 13 LEU HD11 . 30124 1 138 . 1 1 13 13 LEU HD12 H 1 0.824 0.002 . . . . . A 13 LEU HD12 . 30124 1 139 . 1 1 13 13 LEU HD13 H 1 0.824 0.002 . . . . . A 13 LEU HD13 . 30124 1 140 . 1 1 13 13 LEU HD21 H 1 0.857 0.001 . . . . . A 13 LEU HD21 . 30124 1 141 . 1 1 13 13 LEU HD22 H 1 0.857 0.001 . . . . . A 13 LEU HD22 . 30124 1 142 . 1 1 13 13 LEU HD23 H 1 0.857 0.001 . . . . . A 13 LEU HD23 . 30124 1 143 . 1 1 13 13 LEU CA C 13 54.810 0.000 . . . . . A 13 LEU CA . 30124 1 144 . 1 1 13 13 LEU CB C 13 44.174 0.000 . . . . . A 13 LEU CB . 30124 1 145 . 1 1 13 13 LEU CG C 13 26.983 0.000 . . . . . A 13 LEU CG . 30124 1 146 . 1 1 13 13 LEU CD1 C 13 23.391 0.000 . . . . . A 13 LEU CD1 . 30124 1 147 . 1 1 13 13 LEU CD2 C 13 25.585 0.000 . . . . . A 13 LEU CD2 . 30124 1 148 . 1 1 13 13 LEU N N 15 116.737 0.000 . . . . . A 13 LEU N . 30124 1 149 . 1 1 14 14 GLY H H 1 8.397 0.001 . . . . . A 14 GLY H . 30124 1 150 . 1 1 14 14 GLY HA2 H 1 3.968 0.006 . . . . . A 14 GLY HA2 . 30124 1 151 . 1 1 14 14 GLY HA3 H 1 3.728 0.002 . . . . . A 14 GLY HA3 . 30124 1 152 . 1 1 14 14 GLY CA C 13 46.282 0.000 . . . . . A 14 GLY CA . 30124 1 153 . 1 1 14 14 GLY N N 15 108.542 0.000 . . . . . A 14 GLY N . 30124 1 154 . 1 1 15 15 ILE H H 1 6.770 0.003 . . . . . A 15 ILE H . 30124 1 155 . 1 1 15 15 ILE HA H 1 4.849 0.002 . . . . . A 15 ILE HA . 30124 1 156 . 1 1 15 15 ILE HB H 1 1.913 0.000 . . . . . A 15 ILE HB . 30124 1 157 . 1 1 15 15 ILE HG13 H 1 1.172 0.002 . . . . . A 15 ILE HG13 . 30124 1 158 . 1 1 15 15 ILE HG21 H 1 0.892 0.003 . . . . . A 15 ILE HG21 . 30124 1 159 . 1 1 15 15 ILE HG22 H 1 0.892 0.003 . . . . . A 15 ILE HG22 . 30124 1 160 . 1 1 15 15 ILE HG23 H 1 0.892 0.003 . . . . . A 15 ILE HG23 . 30124 1 161 . 1 1 15 15 ILE HD11 H 1 0.827 0.001 . . . . . A 15 ILE HD11 . 30124 1 162 . 1 1 15 15 ILE HD12 H 1 0.827 0.001 . . . . . A 15 ILE HD12 . 30124 1 163 . 1 1 15 15 ILE HD13 H 1 0.827 0.001 . . . . . A 15 ILE HD13 . 30124 1 164 . 1 1 15 15 ILE CB C 13 43.659 0.003 . . . . . A 15 ILE CB . 30124 1 165 . 1 1 15 15 ILE CG1 C 13 25.520 0.000 . . . . . A 15 ILE CG1 . 30124 1 166 . 1 1 15 15 ILE CG2 C 13 18.105 0.000 . . . . . A 15 ILE CG2 . 30124 1 167 . 1 1 15 15 ILE CD1 C 13 13.569 0.000 . . . . . A 15 ILE CD1 . 30124 1 168 . 1 1 15 15 ILE N N 15 109.856 0.000 . . . . . A 15 ILE N . 30124 1 169 . 1 1 16 16 CYS H H 1 8.860 0.001 . . . . . A 16 CYS H . 30124 1 170 . 1 1 16 16 CYS HA H 1 5.152 0.000 . . . . . A 16 CYS HA . 30124 1 171 . 1 1 16 16 CYS HB2 H 1 2.776 0.001 . . . . . A 16 CYS HB2 . 30124 1 172 . 1 1 16 16 CYS HB3 H 1 3.105 0.003 . . . . . A 16 CYS HB3 . 30124 1 173 . 1 1 16 16 CYS CA C 13 56.217 0.000 . . . . . A 16 CYS CA . 30124 1 174 . 1 1 16 16 CYS CB C 13 42.948 0.000 . . . . . A 16 CYS CB . 30124 1 175 . 1 1 16 16 CYS N N 15 120.835 0.000 . . . . . A 16 CYS N . 30124 1 176 . 1 1 17 17 THR H H 1 9.354 0.002 . . . . . A 17 THR H . 30124 1 177 . 1 1 17 17 THR HA H 1 4.850 0.001 . . . . . A 17 THR HA . 30124 1 178 . 1 1 17 17 THR HB H 1 4.278 0.008 . . . . . A 17 THR HB . 30124 1 179 . 1 1 17 17 THR HG21 H 1 1.197 0.001 . . . . . A 17 THR HG21 . 30124 1 180 . 1 1 17 17 THR HG22 H 1 1.197 0.001 . . . . . A 17 THR HG22 . 30124 1 181 . 1 1 17 17 THR HG23 H 1 1.197 0.001 . . . . . A 17 THR HG23 . 30124 1 182 . 1 1 17 17 THR CB C 13 71.622 0.000 . . . . . A 17 THR CB . 30124 1 183 . 1 1 17 17 THR CG2 C 13 21.549 0.000 . . . . . A 17 THR CG2 . 30124 1 184 . 1 1 17 17 THR N N 15 116.606 0.000 . . . . . A 17 THR N . 30124 1 185 . 1 1 18 18 ILE H H 1 8.415 0.001 . . . . . A 18 ILE H . 30124 1 186 . 1 1 18 18 ILE HA H 1 3.426 0.001 . . . . . A 18 ILE HA . 30124 1 187 . 1 1 18 18 ILE HB H 1 1.298 0.001 . . . . . A 18 ILE HB . 30124 1 188 . 1 1 18 18 ILE HG12 H 1 0.787 0.002 . . . . . A 18 ILE HG12 . 30124 1 189 . 1 1 18 18 ILE HG13 H 1 1.060 0.001 . . . . . A 18 ILE HG13 . 30124 1 190 . 1 1 18 18 ILE HG21 H 1 0.685 0.001 . . . . . A 18 ILE HG21 . 30124 1 191 . 1 1 18 18 ILE HG22 H 1 0.685 0.001 . . . . . A 18 ILE HG22 . 30124 1 192 . 1 1 18 18 ILE HG23 H 1 0.685 0.001 . . . . . A 18 ILE HG23 . 30124 1 193 . 1 1 18 18 ILE HD11 H 1 0.667 0.000 . . . . . A 18 ILE HD11 . 30124 1 194 . 1 1 18 18 ILE HD12 H 1 0.667 0.000 . . . . . A 18 ILE HD12 . 30124 1 195 . 1 1 18 18 ILE HD13 H 1 0.667 0.000 . . . . . A 18 ILE HD13 . 30124 1 196 . 1 1 18 18 ILE CA C 13 62.201 0.000 . . . . . A 18 ILE CA . 30124 1 197 . 1 1 18 18 ILE CB C 13 38.962 0.000 . . . . . A 18 ILE CB . 30124 1 198 . 1 1 18 18 ILE CG1 C 13 28.870 0.005 . . . . . A 18 ILE CG1 . 30124 1 199 . 1 1 18 18 ILE CG2 C 13 16.593 0.000 . . . . . A 18 ILE CG2 . 30124 1 200 . 1 1 18 18 ILE CD1 C 13 13.562 0.000 . . . . . A 18 ILE CD1 . 30124 1 201 . 1 1 18 18 ILE N N 15 124.518 0.000 . . . . . A 18 ILE N . 30124 1 202 . 1 1 19 19 THR H H 1 8.184 0.000 . . . . . A 19 THR H . 30124 1 203 . 1 1 19 19 THR HA H 1 4.288 0.001 . . . . . A 19 THR HA . 30124 1 204 . 1 1 19 19 THR HB H 1 3.954 0.002 . . . . . A 19 THR HB . 30124 1 205 . 1 1 19 19 THR HG21 H 1 1.066 0.002 . . . . . A 19 THR HG21 . 30124 1 206 . 1 1 19 19 THR HG22 H 1 1.066 0.002 . . . . . A 19 THR HG22 . 30124 1 207 . 1 1 19 19 THR HG23 H 1 1.066 0.002 . . . . . A 19 THR HG23 . 30124 1 208 . 1 1 19 19 THR CA C 13 61.708 0.000 . . . . . A 19 THR CA . 30124 1 209 . 1 1 19 19 THR CB C 13 69.575 0.000 . . . . . A 19 THR CB . 30124 1 210 . 1 1 19 19 THR CG2 C 13 21.745 0.000 . . . . . A 19 THR CG2 . 30124 1 211 . 1 1 19 19 THR N N 15 121.305 0.000 . . . . . A 19 THR N . 30124 1 212 . 1 1 20 20 LEU H H 1 8.306 0.001 . . . . . A 20 LEU H . 30124 1 213 . 1 1 20 20 LEU HA H 1 4.384 0.001 . . . . . A 20 LEU HA . 30124 1 214 . 1 1 20 20 LEU HB3 H 1 1.594 0.000 . . . . . A 20 LEU HB3 . 30124 1 215 . 1 1 20 20 LEU HG H 1 1.579 0.004 . . . . . A 20 LEU HG . 30124 1 216 . 1 1 20 20 LEU HD11 H 1 0.897 0.002 . . . . . A 20 LEU HD11 . 30124 1 217 . 1 1 20 20 LEU HD12 H 1 0.897 0.002 . . . . . A 20 LEU HD12 . 30124 1 218 . 1 1 20 20 LEU HD13 H 1 0.897 0.002 . . . . . A 20 LEU HD13 . 30124 1 219 . 1 1 20 20 LEU HD21 H 1 0.833 0.001 . . . . . A 20 LEU HD21 . 30124 1 220 . 1 1 20 20 LEU HD22 H 1 0.833 0.001 . . . . . A 20 LEU HD22 . 30124 1 221 . 1 1 20 20 LEU HD23 H 1 0.833 0.001 . . . . . A 20 LEU HD23 . 30124 1 222 . 1 1 20 20 LEU CA C 13 54.865 0.000 . . . . . A 20 LEU CA . 30124 1 223 . 1 1 20 20 LEU CB C 13 42.661 0.028 . . . . . A 20 LEU CB . 30124 1 224 . 1 1 20 20 LEU CG C 13 26.994 0.000 . . . . . A 20 LEU CG . 30124 1 225 . 1 1 20 20 LEU CD1 C 13 24.972 0.000 . . . . . A 20 LEU CD1 . 30124 1 226 . 1 1 20 20 LEU CD2 C 13 25.576 0.000 . . . . . A 20 LEU CD2 . 30124 1 227 . 1 1 20 20 LEU N N 15 126.215 0.000 . . . . . A 20 LEU N . 30124 1 228 . 1 1 21 21 SER H H 1 8.325 0.000 . . . . . A 21 SER H . 30124 1 229 . 1 1 21 21 SER HA H 1 4.414 0.001 . . . . . A 21 SER HA . 30124 1 230 . 1 1 21 21 SER HB3 H 1 3.826 0.001 . . . . . A 21 SER HB3 . 30124 1 231 . 1 1 21 21 SER CA C 13 58.270 0.000 . . . . . A 21 SER CA . 30124 1 232 . 1 1 21 21 SER CB C 13 63.848 0.000 . . . . . A 21 SER CB . 30124 1 233 . 1 1 21 21 SER N N 15 117.827 0.000 . . . . . A 21 SER N . 30124 1 234 . 1 1 22 22 ARG H H 1 8.064 0.005 . . . . . A 22 ARG H . 30124 1 235 . 1 1 22 22 ARG HA H 1 4.193 0.013 . . . . . A 22 ARG HA . 30124 1 236 . 1 1 22 22 ARG HB2 H 1 1.702 0.000 . . . . . A 22 ARG HB2 . 30124 1 237 . 1 1 22 22 ARG HB3 H 1 1.854 0.000 . . . . . A 22 ARG HB3 . 30124 1 238 . 1 1 22 22 ARG HG3 H 1 1.581 0.000 . . . . . A 22 ARG HG3 . 30124 1 239 . 1 1 22 22 ARG HD3 H 1 3.182 0.000 . . . . . A 22 ARG HD3 . 30124 1 240 . 1 1 22 22 ARG HE H 1 7.184 0.000 . . . . . A 22 ARG HE . 30124 1 241 . 1 1 22 22 ARG CA C 13 57.439 0.000 . . . . . A 22 ARG CA . 30124 1 242 . 1 1 22 22 ARG CB C 13 31.535 0.000 . . . . . A 22 ARG CB . 30124 1 243 . 1 1 22 22 ARG CG C 13 27.501 0.000 . . . . . A 22 ARG CG . 30124 1 244 . 1 1 22 22 ARG N N 15 127.578 0.000 . . . . . A 22 ARG N . 30124 1 245 . 1 1 22 22 ARG NE N 15 85.138 0.000 . . . . . A 22 ARG NE . 30124 1 stop_ save_