data_27562 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27562 _Entry.Title ; GB1 crystalline protein U-13C,15N ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-07-26 _Entry.Accession_date 2018-07-26 _Entry.Last_release_date 2018-07-26 _Entry.Original_release_date 2018-07-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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 Tomasz Pawlak . . . . 27562 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Polish Academy of Science' . 27562 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27562 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 149 27562 '15N chemical shifts' 51 27562 '1H chemical shifts' 51 27562 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 . . 2018-11-15 . original BMRB . 27562 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27562 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30070484 _Citation.Full_citation . _Citation.Title ; Simple and Robust Study of Backbone Dynamics of Crystalline Proteins Employing 1H-15N Dipolar Coupling Dispersion ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Phys. Chem. B.' _Citation.Journal_name_full . _Citation.Journal_volume 122 _Citation.Journal_issue 34 _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 8146 _Citation.Page_last 8156 _Citation.Year 2018 _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 Piotr Paluch . . . . 27562 1 2 Tomasz Pawlak . . . . 27562 1 3 Karol awniczak . . . . 27562 1 4 Julien Trebosc . . . . 27562 1 5 Olivier Lafon . . . . 27562 1 6 Jean Amoreux . P. . . 27562 1 7 Marek Potrzebowski . J. . . 27562 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27562 _Assembly.ID 1 _Assembly.Name GB1 _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 'GB1, 1' 1 $GB1 A . yes native no no . . . 27562 1 2 'GB1, 2' 1 $GB1 B . yes native no no . . . 27562 1 3 'GB1, 3' 1 $GB1 C . yes native no no . . . 27562 1 4 'GB1, 4' 1 $GB1 D . yes native no no . . . 27562 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GB1 _Entity.Sf_category entity _Entity.Sf_framecode GB1 _Entity.Entry_ID 27562 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GB1 _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 ; MQYKLILNGKTLKGETTTEA VDAATAEKVFKQYANDNGVD GEWTYDDATKTFTVTF ; _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 56 _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 . _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 . MET . 27562 1 2 . GLN . 27562 1 3 . TYR . 27562 1 4 . LYS . 27562 1 5 . LEU . 27562 1 6 . ILE . 27562 1 7 . LEU . 27562 1 8 . ASN . 27562 1 9 . GLY . 27562 1 10 . LYS . 27562 1 11 . THR . 27562 1 12 . LEU . 27562 1 13 . LYS . 27562 1 14 . GLY . 27562 1 15 . GLU . 27562 1 16 . THR . 27562 1 17 . THR . 27562 1 18 . THR . 27562 1 19 . GLU . 27562 1 20 . ALA . 27562 1 21 . VAL . 27562 1 22 . ASP . 27562 1 23 . ALA . 27562 1 24 . ALA . 27562 1 25 . THR . 27562 1 26 . ALA . 27562 1 27 . GLU . 27562 1 28 . LYS . 27562 1 29 . VAL . 27562 1 30 . PHE . 27562 1 31 . LYS . 27562 1 32 . GLN . 27562 1 33 . TYR . 27562 1 34 . ALA . 27562 1 35 . ASN . 27562 1 36 . ASP . 27562 1 37 . ASN . 27562 1 38 . GLY . 27562 1 39 . VAL . 27562 1 40 . ASP . 27562 1 41 . GLY . 27562 1 42 . GLU . 27562 1 43 . TRP . 27562 1 44 . THR . 27562 1 45 . TYR . 27562 1 46 . ASP . 27562 1 47 . ASP . 27562 1 48 . ALA . 27562 1 49 . THR . 27562 1 50 . LYS . 27562 1 51 . THR . 27562 1 52 . PHE . 27562 1 53 . THR . 27562 1 54 . VAL . 27562 1 55 . THR . 27562 1 56 . PHE . 27562 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 . MET 1 1 27562 1 . GLN 2 2 27562 1 . TYR 3 3 27562 1 . LYS 4 4 27562 1 . LEU 5 5 27562 1 . ILE 6 6 27562 1 . LEU 7 7 27562 1 . ASN 8 8 27562 1 . GLY 9 9 27562 1 . LYS 10 10 27562 1 . THR 11 11 27562 1 . LEU 12 12 27562 1 . LYS 13 13 27562 1 . GLY 14 14 27562 1 . GLU 15 15 27562 1 . THR 16 16 27562 1 . THR 17 17 27562 1 . THR 18 18 27562 1 . GLU 19 19 27562 1 . ALA 20 20 27562 1 . VAL 21 21 27562 1 . ASP 22 22 27562 1 . ALA 23 23 27562 1 . ALA 24 24 27562 1 . THR 25 25 27562 1 . ALA 26 26 27562 1 . GLU 27 27 27562 1 . LYS 28 28 27562 1 . VAL 29 29 27562 1 . PHE 30 30 27562 1 . LYS 31 31 27562 1 . GLN 32 32 27562 1 . TYR 33 33 27562 1 . ALA 34 34 27562 1 . ASN 35 35 27562 1 . ASP 36 36 27562 1 . ASN 37 37 27562 1 . GLY 38 38 27562 1 . VAL 39 39 27562 1 . ASP 40 40 27562 1 . GLY 41 41 27562 1 . GLU 42 42 27562 1 . TRP 43 43 27562 1 . THR 44 44 27562 1 . TYR 45 45 27562 1 . ASP 46 46 27562 1 . ASP 47 47 27562 1 . ALA 48 48 27562 1 . THR 49 49 27562 1 . LYS 50 50 27562 1 . THR 51 51 27562 1 . PHE 52 52 27562 1 . THR 53 53 27562 1 . VAL 54 54 27562 1 . THR 55 55 27562 1 . PHE 56 56 27562 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 27562 _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 $GB1 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 27562 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 27562 _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 $GB1 . na 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . 27562 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27562 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details '13C,15N,2H-GB-1 with back exchange NH. With Na2CuEDTA as paramegnetic doping to speed up relaxation rate.' _Sample.Aggregate_sample_number . _Sample.Solvent_system Solid/H2O _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 GB1 '[U-13C; U-15N; U-2H], NH back exchage' . . 1 $GB1 . . . . . mM . . . . 27562 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 27562 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'Solid state sample in 1.3mm rotor spining speed 60kHz' 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 27562 1 temperature 273 . K 27562 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27562 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27562 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27562 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 27562 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Avance III with 1.3mm H/C/N CP-MAS prob' _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 27562 _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 . 600 'Avance III with 1.3mm H/C/N CP-MAS prob' . . 27562 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 27562 _Experiment_list.ID 1 _Experiment_list.Details 'Data are colected at 60kHz spinning speed.' 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 hNH' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27562 1 2 '2D hNCO' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27562 1 3 '2D hNCA' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27562 1 4 '3D hCONH' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27562 1 5 '3D hCANH' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27562 1 6 '3D hCOcaNH' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27562 1 7 '3D hcoCAcoNH' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27562 1 8 '3D hcaCBcaNH' no . . . . . . . . . . 1 $sample_1 solis . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27562 1 9 '3D hcaCBcacoNH' no . . . . . . . . . . 1 $sample_1 solis . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27562 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27562 _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 adamantan 'methyl carbons' . . . . ppm 28.8 external direct 1 . . . . . 27562 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 27562 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 0 external direct 1 . . . . . 27562 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 27562 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 9 '3D hcaCBcacoNH' . . . 27562 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.Ambiguity_set_ID _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 MET C C 13 168.854 . . . . . . . . 1 MET CO . 27562 1 2 . 1 1 1 1 MET CA C 13 51.723 . . . . . . . . 1 MET CA . 27562 1 3 . 1 1 1 1 MET CB C 13 29.074 . . . . . . . . 1 MET CB . 27562 1 4 . 1 1 2 2 GLN H H 1 8.375 . . . . . . . . 2 GLN H . 27562 1 5 . 1 1 2 2 GLN C C 13 172.424 . . . . . . . . 2 GLN CO . 27562 1 6 . 1 1 2 2 GLN CA C 13 53.152 . . . . . . . . 2 GLN CA . 27562 1 7 . 1 1 2 2 GLN CB C 13 27.568 . . . . . . . . 2 GLN CB . 27562 1 8 . 1 1 2 2 GLN N N 15 124.106 . . . . . . . . 2 GLN N . 27562 1 9 . 1 1 3 3 TYR H H 1 9.033 . . . . . . . . 3 TYR H . 27562 1 10 . 1 1 3 3 TYR C C 13 172.327 . . . . . . . . 3 TYR CO . 27562 1 11 . 1 1 3 3 TYR CA C 13 54.409 . . . . . . . . 3 TYR CA . 27562 1 12 . 1 1 3 3 TYR CB C 13 40.124 . . . . . . . . 3 TYR CB . 27562 1 13 . 1 1 3 3 TYR N N 15 122.307 . . . . . . . . 3 TYR N . 27562 1 14 . 1 1 4 4 LYS H H 1 9.123 . . . . . . . . 4 LYS H . 27562 1 15 . 1 1 4 4 LYS C C 13 170.730 . . . . . . . . 4 LYS CO . 27562 1 16 . 1 1 4 4 LYS CA C 13 52.162 . . . . . . . . 4 LYS CA . 27562 1 17 . 1 1 4 4 LYS CB C 13 32.744 . . . . . . . . 4 LYS CB . 27562 1 18 . 1 1 4 4 LYS N N 15 121.792 . . . . . . . . 4 LYS N . 27562 1 19 . 1 1 5 5 LEU H H 1 9.121 . . . . . . . . 5 LEU H . 27562 1 20 . 1 1 5 5 LEU C C 13 172.352 . . . . . . . . 5 LEU CO . 27562 1 21 . 1 1 5 5 LEU CA C 13 50.333 . . . . . . . . 5 LEU CA . 27562 1 22 . 1 1 5 5 LEU CB C 13 39.190 . . . . . . . . 5 LEU CB . 27562 1 23 . 1 1 5 5 LEU N N 15 125.987 . . . . . . . . 5 LEU N . 27562 1 24 . 1 1 6 6 ILE H H 1 8.954 . . . . . . . . 6 ILE H . 27562 1 25 . 1 1 6 6 ILE C C 13 172.725 . . . . . . . . 6 ILE CO . 27562 1 26 . 1 1 6 6 ILE CA C 13 57.228 . . . . . . . . 6 ILE CA . 27562 1 27 . 1 1 6 6 ILE CB C 13 34.502 . . . . . . . . 6 ILE CB . 27562 1 28 . 1 1 6 6 ILE N N 15 124.922 . . . . . . . . 6 ILE N . 27562 1 29 . 1 1 7 7 LEU H H 1 9.195 . . . . . . . . 7 LEU H . 27562 1 30 . 1 1 7 7 LEU C C 13 172.590 . . . . . . . . 7 LEU CO . 27562 1 31 . 1 1 7 7 LEU CA C 13 52.037 . . . . . . . . 7 LEU CA . 27562 1 32 . 1 1 7 7 LEU CB C 13 39.511 . . . . . . . . 7 LEU CB . 27562 1 33 . 1 1 7 7 LEU N N 15 125.579 . . . . . . . . 7 LEU N . 27562 1 34 . 1 1 8 8 ASN H H 1 8.972 . . . . . . . . 8 ASN H . 27562 1 35 . 1 1 8 8 ASN C C 13 173.887 . . . . . . . . 8 ASN CO . 27562 1 36 . 1 1 8 8 ASN CA C 13 48.139 . . . . . . . . 8 ASN CA . 27562 1 37 . 1 1 8 8 ASN CB C 13 35.558 . . . . . . . . 8 ASN CB . 27562 1 38 . 1 1 8 8 ASN N N 15 123.744 . . . . . . . . 8 ASN N . 27562 1 39 . 1 1 9 9 GLY H H 1 8.112 . . . . . . . . 9 GLY H . 27562 1 40 . 1 1 9 9 GLY C C 13 170.785 . . . . . . . . 9 GLY CO . 27562 1 41 . 1 1 9 9 GLY CA C 13 41.949 . . . . . . . . 9 GLY CA . 27562 1 42 . 1 1 9 9 GLY N N 15 108.261 . . . . . . . . 9 GLY N . 27562 1 43 . 1 1 10 10 LYS H H 1 9.844 . . . . . . . . 10 LYS H . 27562 1 44 . 1 1 10 10 LYS C C 13 176.525 . . . . . . . . 10 LYS CO . 27562 1 45 . 1 1 10 10 LYS CA C 13 56.484 . . . . . . . . 10 LYS CA . 27562 1 46 . 1 1 10 10 LYS CB C 13 29.578 . . . . . . . . 10 LYS CB . 27562 1 47 . 1 1 10 10 LYS N N 15 119.759 . . . . . . . . 10 LYS N . 27562 1 48 . 1 1 11 11 THR H H 1 8.905 . . . . . . . . 11 THR H . 27562 1 49 . 1 1 11 11 THR C C 13 170.883 . . . . . . . . 11 THR CO . 27562 1 50 . 1 1 11 11 THR CA C 13 59.443 . . . . . . . . 11 THR CA . 27562 1 51 . 1 1 11 11 THR CB C 13 66.644 . . . . . . . . 11 THR CB . 27562 1 52 . 1 1 11 11 THR N N 15 105.642 . . . . . . . . 11 THR N . 27562 1 53 . 1 1 12 12 LEU H H 1 7.341 . . . . . . . . 12 LEU H . 27562 1 54 . 1 1 12 12 LEU C C 13 171.441 . . . . . . . . 12 LEU CO . 27562 1 55 . 1 1 12 12 LEU CA C 13 51.852 . . . . . . . . 12 LEU CA . 27562 1 56 . 1 1 12 12 LEU CB C 13 39.894 . . . . . . . . 12 LEU CB . 27562 1 57 . 1 1 12 12 LEU N N 15 126.483 . . . . . . . . 12 LEU N . 27562 1 58 . 1 1 13 13 LYS H H 1 8.819 . . . . . . . . 13 LYS H . 27562 1 59 . 1 1 13 13 LYS C C 13 173.290 . . . . . . . . 13 LYS CO . 27562 1 60 . 1 1 13 13 LYS CA C 13 50.897 . . . . . . . . 13 LYS CA . 27562 1 61 . 1 1 13 13 LYS CB C 13 35.588 . . . . . . . . 13 LYS CB . 27562 1 62 . 1 1 13 13 LYS N N 15 121.890 . . . . . . . . 13 LYS N . 27562 1 63 . 1 1 14 14 GLY H H 1 8.536 . . . . . . . . 14 GLY H . 27562 1 64 . 1 1 14 14 GLY C C 13 168.856 . . . . . . . . 14 GLY CO . 27562 1 65 . 1 1 14 14 GLY CA C 13 42.085 . . . . . . . . 14 GLY CA . 27562 1 66 . 1 1 14 14 GLY N N 15 104.290 . . . . . . . . 14 GLY N . 27562 1 67 . 1 1 15 15 GLU H H 1 8.763 . . . . . . . . 15 GLU H . 27562 1 68 . 1 1 15 15 GLU C C 13 171.777 . . . . . . . . 15 GLU CO . 27562 1 69 . 1 1 15 15 GLU CA C 13 51.342 . . . . . . . . 15 GLU CA . 27562 1 70 . 1 1 15 15 GLU CB C 13 31.051 . . . . . . . . 15 GLU CB . 27562 1 71 . 1 1 15 15 GLU N N 15 119.789 . . . . . . . . 15 GLU N . 27562 1 72 . 1 1 16 16 THR H H 1 8.825 . . . . . . . . 16 THR H . 27562 1 73 . 1 1 16 16 THR C C 13 169.519 . . . . . . . . 16 THR CO . 27562 1 74 . 1 1 16 16 THR CA C 13 57.593 . . . . . . . . 16 THR CA . 27562 1 75 . 1 1 16 16 THR CB C 13 67.923 . . . . . . . . 16 THR CB . 27562 1 76 . 1 1 16 16 THR N N 15 113.472 . . . . . . . . 16 THR N . 27562 1 77 . 1 1 17 17 THR H H 1 8.321 . . . . . . . . 17 THR H . 27562 1 78 . 1 1 17 17 THR C C 13 171.918 . . . . . . . . 17 THR CO . 27562 1 79 . 1 1 17 17 THR CA C 13 57.583 . . . . . . . . 17 THR CA . 27562 1 80 . 1 1 17 17 THR CB C 13 69.928 . . . . . . . . 17 THR CB . 27562 1 81 . 1 1 17 17 THR N N 15 114.711 . . . . . . . . 17 THR N . 27562 1 82 . 1 1 18 18 THR H H 1 9.125 . . . . . . . . 18 THR H . 27562 1 83 . 1 1 18 18 THR C C 13 168.853 . . . . . . . . 18 THR CO . 27562 1 84 . 1 1 18 18 THR CA C 13 58.902 . . . . . . . . 18 THR CA . 27562 1 85 . 1 1 18 18 THR CB C 13 68.100 . . . . . . . . 18 THR CB . 27562 1 86 . 1 1 18 18 THR N N 15 114.655 . . . . . . . . 18 THR N . 27562 1 87 . 1 1 19 19 GLU H H 1 7.874 . . . . . . . . 19 GLU H . 27562 1 88 . 1 1 19 19 GLU C C 13 173.405 . . . . . . . . 19 GLU CO . 27562 1 89 . 1 1 19 19 GLU CA C 13 51.885 . . . . . . . . 19 GLU CA . 27562 1 90 . 1 1 19 19 GLU CB C 13 28.003 . . . . . . . . 19 GLU CB . 27562 1 91 . 1 1 19 19 GLU N N 15 124.398 . . . . . . . . 19 GLU N . 27562 1 92 . 1 1 20 20 ALA H H 1 9.331 . . . . . . . . 20 ALA H . 27562 1 93 . 1 1 20 20 ALA C C 13 175.215 . . . . . . . . 20 ALA CO . 27562 1 94 . 1 1 20 20 ALA CA C 13 48.187 . . . . . . . . 20 ALA CA . 27562 1 95 . 1 1 20 20 ALA CB C 13 20.264 . . . . . . . . 20 ALA CB . 27562 1 96 . 1 1 20 20 ALA N N 15 123.772 . . . . . . . . 20 ALA N . 27562 1 97 . 1 1 21 21 VAL H H 1 8.601 . . . . . . . . 21 VAL H . 27562 1 98 . 1 1 21 21 VAL C C 13 172.599 . . . . . . . . 21 VAL CO . 27562 1 99 . 1 1 21 21 VAL CA C 13 60.951 . . . . . . . . 21 VAL CA . 27562 1 100 . 1 1 21 21 VAL CB C 13 28.844 . . . . . . . . 21 VAL CB . 27562 1 101 . 1 1 21 21 VAL N N 15 114.595 . . . . . . . . 21 VAL N . 27562 1 102 . 1 1 25 25 THR C C 13 173.364 . . . . . . . . 25 THR CO . 27562 1 103 . 1 1 25 25 THR CA C 13 64.754 . . . . . . . . 25 THR CA . 27562 1 104 . 1 1 26 26 ALA H H 1 7.286 . . . . . . . . 26 ALA H . 27562 1 105 . 1 1 26 26 ALA C C 13 174.821 . . . . . . . . 26 ALA CO . 27562 1 106 . 1 1 26 26 ALA CA C 13 52.340 . . . . . . . . 26 ALA CA . 27562 1 107 . 1 1 26 26 ALA CB C 13 14.224 . . . . . . . . 26 ALA CB . 27562 1 108 . 1 1 26 26 ALA N N 15 122.361 . . . . . . . . 26 ALA N . 27562 1 109 . 1 1 27 27 GLU H H 1 8.599 . . . . . . . . 27 GLU H . 27562 1 110 . 1 1 27 27 GLU C C 13 175.389 . . . . . . . . 27 GLU CO . 27562 1 111 . 1 1 27 27 GLU CA C 13 56.478 . . . . . . . . 27 GLU CA . 27562 1 112 . 1 1 27 27 GLU CB C 13 25.839 . . . . . . . . 27 GLU CB . 27562 1 113 . 1 1 27 27 GLU N N 15 115.230 . . . . . . . . 27 GLU N . 27562 1 114 . 1 1 28 28 LYS H H 1 7.033 . . . . . . . . 28 LYS H . 27562 1 115 . 1 1 28 28 LYS C C 13 176.469 . . . . . . . . 28 LYS CO . 27562 1 116 . 1 1 28 28 LYS CA C 13 57.566 . . . . . . . . 28 LYS CA . 27562 1 117 . 1 1 28 28 LYS CB C 13 29.490 . . . . . . . . 28 LYS CB . 27562 1 118 . 1 1 28 28 LYS N N 15 115.942 . . . . . . . . 28 LYS N . 27562 1 119 . 1 1 29 29 VAL H H 1 7.541 . . . . . . . . 29 VAL H . 27562 1 120 . 1 1 29 29 VAL C C 13 176.120 . . . . . . . . 29 VAL CO . 27562 1 121 . 1 1 29 29 VAL CA C 13 63.607 . . . . . . . . 29 VAL CA . 27562 1 122 . 1 1 29 29 VAL CB C 13 28.530 . . . . . . . . 29 VAL CB . 27562 1 123 . 1 1 29 29 VAL N N 15 117.564 . . . . . . . . 29 VAL N . 27562 1 124 . 1 1 30 30 PHE H H 1 8.642 . . . . . . . . 30 PHE H . 27562 1 125 . 1 1 30 30 PHE C C 13 176.625 . . . . . . . . 30 PHE CO . 27562 1 126 . 1 1 30 30 PHE CA C 13 54.769 . . . . . . . . 30 PHE CA . 27562 1 127 . 1 1 30 30 PHE CB C 13 34.491 . . . . . . . . 30 PHE CB . 27562 1 128 . 1 1 30 30 PHE N N 15 117.375 . . . . . . . . 30 PHE N . 27562 1 129 . 1 1 31 31 LYS H H 1 9.008 . . . . . . . . 31 LYS H . 27562 1 130 . 1 1 31 31 LYS C C 13 177.262 . . . . . . . . 31 LYS CO . 27562 1 131 . 1 1 31 31 LYS CA C 13 57.352 . . . . . . . . 31 LYS CA . 27562 1 132 . 1 1 31 31 LYS CB C 13 28.599 . . . . . . . . 31 LYS CB . 27562 1 133 . 1 1 31 31 LYS N N 15 119.223 . . . . . . . . 31 LYS N . 27562 1 134 . 1 1 32 32 GLN H H 1 7.852 . . . . . . . . 32 GLN H . 27562 1 135 . 1 1 32 32 GLN C C 13 175.080 . . . . . . . . 32 GLN CO . 27562 1 136 . 1 1 32 32 GLN CA C 13 56.191 . . . . . . . . 32 GLN CA . 27562 1 137 . 1 1 32 32 GLN CB C 13 25.738 . . . . . . . . 32 GLN CB . 27562 1 138 . 1 1 32 32 GLN N N 15 119.977 . . . . . . . . 32 GLN N . 27562 1 139 . 1 1 33 33 TYR H H 1 8.559 . . . . . . . . 33 TYR H . 27562 1 140 . 1 1 33 33 TYR C C 13 176.116 . . . . . . . . 33 TYR CO . 27562 1 141 . 1 1 33 33 TYR CA C 13 58.840 . . . . . . . . 33 TYR CA . 27562 1 142 . 1 1 33 33 TYR CB C 13 35.687 . . . . . . . . 33 TYR CB . 27562 1 143 . 1 1 33 33 TYR N N 15 119.575 . . . . . . . . 33 TYR N . 27562 1 144 . 1 1 34 34 ALA H H 1 9.110 . . . . . . . . 34 ALA H . 27562 1 145 . 1 1 34 34 ALA C C 13 177.083 . . . . . . . . 34 ALA CO . 27562 1 146 . 1 1 34 34 ALA CA C 13 53.308 . . . . . . . . 34 ALA CA . 27562 1 147 . 1 1 34 34 ALA CB C 13 14.855 . . . . . . . . 34 ALA CB . 27562 1 148 . 1 1 34 34 ALA N N 15 121.148 . . . . . . . . 34 ALA N . 27562 1 149 . 1 1 35 35 ASN H H 1 8.434 . . . . . . . . 35 ASN H . 27562 1 150 . 1 1 35 35 ASN C C 13 177.135 . . . . . . . . 35 ASN CO . 27562 1 151 . 1 1 35 35 ASN CA C 13 54.518 . . . . . . . . 35 ASN CA . 27562 1 152 . 1 1 35 35 ASN CB C 13 37.282 . . . . . . . . 35 ASN CB . 27562 1 153 . 1 1 35 35 ASN N N 15 117.054 . . . . . . . . 35 ASN N . 27562 1 154 . 1 1 36 36 ASP H H 1 9.009 . . . . . . . . 36 ASP H . 27562 1 155 . 1 1 36 36 ASP C C 13 173.697 . . . . . . . . 36 ASP CO . 27562 1 156 . 1 1 36 36 ASP CA C 13 53.395 . . . . . . . . 36 ASP CA . 27562 1 157 . 1 1 36 36 ASP CB C 13 35.486 . . . . . . . . 36 ASP CB . 27562 1 158 . 1 1 36 36 ASP N N 15 120.042 . . . . . . . . 36 ASP N . 27562 1 159 . 1 1 37 37 ASN H H 1 7.282 . . . . . . . . 37 ASN H . 27562 1 160 . 1 1 37 37 ASN C C 13 171.820 . . . . . . . . 37 ASN CO . 27562 1 161 . 1 1 37 37 ASN CA C 13 50.982 . . . . . . . . 37 ASN CA . 27562 1 162 . 1 1 37 37 ASN CB C 13 37.791 . . . . . . . . 37 ASN CB . 27562 1 163 . 1 1 37 37 ASN N N 15 113.775 . . . . . . . . 37 ASN N . 27562 1 164 . 1 1 38 38 GLY H H 1 7.885 . . . . . . . . 38 GLY H . 27562 1 165 . 1 1 38 38 GLY C C 13 171.589 . . . . . . . . 38 GLY CO . 27562 1 166 . 1 1 38 38 GLY CA C 13 44.142 . . . . . . . . 38 GLY CA . 27562 1 167 . 1 1 38 38 GLY N N 15 107.187 . . . . . . . . 38 GLY N . 27562 1 168 . 1 1 39 39 VAL H H 1 8.212 . . . . . . . . 39 VAL H . 27562 1 169 . 1 1 39 39 VAL C C 13 172.644 . . . . . . . . 39 VAL CO . 27562 1 170 . 1 1 39 39 VAL CA C 13 59.155 . . . . . . . . 39 VAL CA . 27562 1 171 . 1 1 39 39 VAL CB C 13 28.486 . . . . . . . . 39 VAL CB . 27562 1 172 . 1 1 39 39 VAL N N 15 120.577 . . . . . . . . 39 VAL N . 27562 1 173 . 1 1 40 40 ASP H H 1 9.038 . . . . . . . . 40 ASP H . 27562 1 174 . 1 1 40 40 ASP C C 13 172.678 . . . . . . . . 40 ASP CO . 27562 1 175 . 1 1 40 40 ASP CA C 13 50.656 . . . . . . . . 40 ASP CA . 27562 1 176 . 1 1 40 40 ASP N N 15 129.760 . . . . . . . . 40 ASP N . 27562 1 177 . 1 1 41 41 GLY H H 1 7.894 . . . . . . . . 41 GLY H . 27562 1 178 . 1 1 41 41 GLY C C 13 170.233 . . . . . . . . 41 GLY CO . 27562 1 179 . 1 1 41 41 GLY CA C 13 42.503 . . . . . . . . 41 GLY CA . 27562 1 180 . 1 1 41 41 GLY N N 15 107.031 . . . . . . . . 41 GLY N . 27562 1 181 . 1 1 42 42 GLU H H 1 8.529 . . . . . . . . 42 GLU H . 27562 1 182 . 1 1 42 42 GLU C C 13 175.395 . . . . . . . . 42 GLU CO . 27562 1 183 . 1 1 42 42 GLU CA C 13 52.718 . . . . . . . . 42 GLU CA . 27562 1 184 . 1 1 42 42 GLU CB C 13 28.464 . . . . . . . . 42 GLU CB . 27562 1 185 . 1 1 42 42 GLU N N 15 118.492 . . . . . . . . 42 GLU N . 27562 1 186 . 1 1 43 43 TRP H H 1 9.267 . . . . . . . . 43 TRP H . 27562 1 187 . 1 1 43 43 TRP C C 13 174.551 . . . . . . . . 43 TRP CO . 27562 1 188 . 1 1 43 43 TRP CA C 13 54.927 . . . . . . . . 43 TRP CA . 27562 1 189 . 1 1 43 43 TRP CB C 13 30.436 . . . . . . . . 43 TRP CB . 27562 1 190 . 1 1 43 43 TRP N N 15 123.863 . . . . . . . . 43 TRP N . 27562 1 191 . 1 1 44 44 THR H H 1 8.934 . . . . . . . . 44 THR H . 27562 1 192 . 1 1 44 44 THR C C 13 171.438 . . . . . . . . 44 THR CO . 27562 1 193 . 1 1 44 44 THR CA C 13 58.296 . . . . . . . . 44 THR CA . 27562 1 194 . 1 1 44 44 THR CB C 13 70.391 . . . . . . . . 44 THR CB . 27562 1 195 . 1 1 44 44 THR N N 15 107.730 . . . . . . . . 44 THR N . 27562 1 196 . 1 1 45 45 TYR H H 1 9.248 . . . . . . . . 45 TYR H . 27562 1 197 . 1 1 45 45 TYR C C 13 169.385 . . . . . . . . 45 TYR CO . 27562 1 198 . 1 1 45 45 TYR CA C 13 55.147 . . . . . . . . 45 TYR CA . 27562 1 199 . 1 1 45 45 TYR CB C 13 39.703 . . . . . . . . 45 TYR CB . 27562 1 200 . 1 1 45 45 TYR N N 15 117.500 . . . . . . . . 45 TYR N . 27562 1 201 . 1 1 46 46 ASP H H 1 7.412 . . . . . . . . 46 ASP H . 27562 1 202 . 1 1 46 46 ASP C C 13 174.088 . . . . . . . . 46 ASP CO . 27562 1 203 . 1 1 46 46 ASP CA C 13 48.407 . . . . . . . . 46 ASP CA . 27562 1 204 . 1 1 46 46 ASP CB C 13 39.965 . . . . . . . . 46 ASP CB . 27562 1 205 . 1 1 46 46 ASP N N 15 125.076 . . . . . . . . 46 ASP N . 27562 1 206 . 1 1 47 47 ASP H H 1 8.635 . . . . . . . . 47 ASP H . 27562 1 207 . 1 1 47 47 ASP C C 13 174.856 . . . . . . . . 47 ASP CO . 27562 1 208 . 1 1 47 47 ASP CA C 13 53.947 . . . . . . . . 47 ASP CA . 27562 1 209 . 1 1 47 47 ASP N N 15 124.009 . . . . . . . . 47 ASP N . 27562 1 210 . 1 1 48 48 ALA H H 1 8.409 . . . . . . . . 48 ALA H . 27562 1 211 . 1 1 48 48 ALA C C 13 176.990 . . . . . . . . 48 ALA CO . 27562 1 212 . 1 1 48 48 ALA CA C 13 51.433 . . . . . . . . 48 ALA CA . 27562 1 213 . 1 1 48 48 ALA CB C 13 15.779 . . . . . . . . 48 ALA CB . 27562 1 214 . 1 1 48 48 ALA N N 15 117.490 . . . . . . . . 48 ALA N . 27562 1 215 . 1 1 49 49 THR H H 1 6.889 . . . . . . . . 49 THR H . 27562 1 216 . 1 1 49 49 THR C C 13 172.995 . . . . . . . . 49 THR CO . 27562 1 217 . 1 1 49 49 THR CA C 13 57.905 . . . . . . . . 49 THR CA . 27562 1 218 . 1 1 49 49 THR CB C 13 67.505 . . . . . . . . 49 THR CB . 27562 1 219 . 1 1 49 49 THR N N 15 102.758 . . . . . . . . 49 THR N . 27562 1 220 . 1 1 50 50 LYS H H 1 7.866 . . . . . . . . 50 LYS H . 27562 1 221 . 1 1 50 50 LYS C C 13 172.929 . . . . . . . . 50 LYS CO . 27562 1 222 . 1 1 50 50 LYS CA C 13 52.889 . . . . . . . . 50 LYS CA . 27562 1 223 . 1 1 50 50 LYS CB C 13 24.933 . . . . . . . . 50 LYS CB . 27562 1 224 . 1 1 50 50 LYS N N 15 118.660 . . . . . . . . 50 LYS N . 27562 1 225 . 1 1 51 51 THR H H 1 7.385 . . . . . . . . 51 THR H . 27562 1 226 . 1 1 51 51 THR C C 13 171.837 . . . . . . . . 51 THR CO . 27562 1 227 . 1 1 51 51 THR CA C 13 59.871 . . . . . . . . 51 THR CA . 27562 1 228 . 1 1 51 51 THR CB C 13 68.834 . . . . . . . . 51 THR CB . 27562 1 229 . 1 1 51 51 THR N N 15 111.127 . . . . . . . . 51 THR N . 27562 1 230 . 1 1 52 52 PHE H H 1 10.648 . . . . . . . . 52 PHE H . 27562 1 231 . 1 1 52 52 PHE C C 13 173.189 . . . . . . . . 52 PHE CO . 27562 1 232 . 1 1 52 52 PHE CA C 13 53.940 . . . . . . . . 52 PHE CA . 27562 1 233 . 1 1 52 52 PHE CB C 13 40.165 . . . . . . . . 52 PHE CB . 27562 1 234 . 1 1 52 52 PHE N N 15 128.656 . . . . . . . . 52 PHE N . 27562 1 235 . 1 1 53 53 THR H H 1 9.195 . . . . . . . . 53 THR H . 27562 1 236 . 1 1 53 53 THR C C 13 169.601 . . . . . . . . 53 THR CO . 27562 1 237 . 1 1 53 53 THR CA C 13 57.787 . . . . . . . . 53 THR CA . 27562 1 238 . 1 1 53 53 THR CB C 13 69.069 . . . . . . . . 53 THR CB . 27562 1 239 . 1 1 53 53 THR N N 15 111.081 . . . . . . . . 53 THR N . 27562 1 240 . 1 1 54 54 VAL H H 1 8.122 . . . . . . . . 54 VAL H . 27562 1 241 . 1 1 54 54 VAL C C 13 170.215 . . . . . . . . 54 VAL CO . 27562 1 242 . 1 1 54 54 VAL CA C 13 55.909 . . . . . . . . 54 VAL CA . 27562 1 243 . 1 1 54 54 VAL CB C 13 29.371 . . . . . . . . 54 VAL CB . 27562 1 244 . 1 1 54 54 VAL N N 15 117.069 . . . . . . . . 54 VAL N . 27562 1 245 . 1 1 55 55 THR H H 1 8.359 . . . . . . . . 55 THR H . 27562 1 246 . 1 1 55 55 THR C C 13 171.586 . . . . . . . . 55 THR CO . 27562 1 247 . 1 1 55 55 THR CA C 13 58.634 . . . . . . . . 55 THR CA . 27562 1 248 . 1 1 55 55 THR CB C 13 69.275 . . . . . . . . 55 THR CB . 27562 1 249 . 1 1 55 55 THR N N 15 122.695 . . . . . . . . 55 THR N . 27562 1 250 . 1 1 56 56 PHE H H 1 7.851 . . . . . . . . 56 PHE H . 27562 1 251 . 1 1 56 56 PHE N N 15 129.886 . . . . . . . . 56 PHE N . 27562 1 stop_ save_