data_15380 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15380 _Entry.Title ; Crystal Polymorphism of GB1 Examined by Solid-State NMR Spectroscopy and X-ray Diffraction ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-07-16 _Entry.Accession_date 2007-07-16 _Entry.Last_release_date 2016-10-11 _Entry.Original_release_date 2016-10-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solid-state _Entry.Details 'Microcrystal polymorphs of beta 1 domain of Protein G (GB1)' _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 Heather Frericks-Schmidt . L. . . 15380 2 Lindsay Sperling . J. . . 15380 3 YiGui Gao . . . . 15380 4 Benjamin Wylie . J. . . 15380 5 John Boettcher . M. . . 15380 6 Scott Wilson . R. . . 15380 7 Chad Rienstra . M. . . 15380 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Illinois Urbana-Champaign' . 15380 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 15380 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 483 15380 '15N chemical shifts' 135 15380 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 . . 2016-10-11 2007-07-16 update author 'update chemical shifts of Form E' 15380 1 . . 2007-12-21 2007-07-16 original author 'original release' 15380 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15156 'Solid-state NMR of GB1 T2Q: 13C and 15N chemical shift assignment' 15380 PDB 2GI9 'GB1 T2Q orthorhombic crystal structure determined by x-ray single crystal diffraction' 15380 PDB 2JSV 'Ensemble of solid-state NMR GB1 structures' 15380 PDB 2QMT 'GB1 T2Q trigonal crystal structure determined by x-ray single crystal diffraction' 15380 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15380 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18052145 _Citation.Full_citation . _Citation.Title ; Crystal Polymorphism of Protein GB1 Examined by Solid-State NMR Spectroscopy and X-ray Diffraction ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Phys. Chem. B' _Citation.Journal_name_full . _Citation.Journal_volume 111 _Citation.Journal_issue 51 _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 14362 _Citation.Page_last 14369 _Citation.Year 2007 _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 Heather Frericks-Schmidt . L. . . 15380 1 2 Lindsay Sperling . J. . . 15380 1 3 YiGui Gao . . . . 15380 1 4 Benjamin Wylie . J. . . 15380 1 5 John Boettcher . M. . . 15380 1 6 Scott Wilson . R. . . 15380 1 7 Chad Rienstra . M. . . 15380 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'formulation chemistry' 15380 1 polymorphism 15380 1 'protein x-ray powder diffractio' 15380 1 'single crystal diffraction' 15380 1 'solid-state NMR' 15380 1 'therapeutic proteins' 15380 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15380 _Assembly.ID 1 _Assembly.Name GB1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 6900 _Assembly.Enzyme_commission_number . _Assembly.Details 'single chain polypeptide' _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 $GB1 A . yes native no no . . . 15380 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GB1 _Entity.Sf_category entity _Entity.Sf_framecode GB1 _Entity.Entry_ID 15380 _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 GEWTYDDATKTFTVTE ; _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 T2Q _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6900 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P06654 . 'IgG-binding protein G' . . . . . . . . . . . . . . 15380 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'immunoglobulin binding domain' 15380 1 stop_ 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 . 15380 1 2 . GLN . 15380 1 3 . TYR . 15380 1 4 . LYS . 15380 1 5 . LEU . 15380 1 6 . ILE . 15380 1 7 . LEU . 15380 1 8 . ASN . 15380 1 9 . GLY . 15380 1 10 . LYS . 15380 1 11 . THR . 15380 1 12 . LEU . 15380 1 13 . LYS . 15380 1 14 . GLY . 15380 1 15 . GLU . 15380 1 16 . THR . 15380 1 17 . THR . 15380 1 18 . THR . 15380 1 19 . GLU . 15380 1 20 . ALA . 15380 1 21 . VAL . 15380 1 22 . ASP . 15380 1 23 . ALA . 15380 1 24 . ALA . 15380 1 25 . THR . 15380 1 26 . ALA . 15380 1 27 . GLU . 15380 1 28 . LYS . 15380 1 29 . VAL . 15380 1 30 . PHE . 15380 1 31 . LYS . 15380 1 32 . GLN . 15380 1 33 . TYR . 15380 1 34 . ALA . 15380 1 35 . ASN . 15380 1 36 . ASP . 15380 1 37 . ASN . 15380 1 38 . GLY . 15380 1 39 . VAL . 15380 1 40 . ASP . 15380 1 41 . GLY . 15380 1 42 . GLU . 15380 1 43 . TRP . 15380 1 44 . THR . 15380 1 45 . TYR . 15380 1 46 . ASP . 15380 1 47 . ASP . 15380 1 48 . ALA . 15380 1 49 . THR . 15380 1 50 . LYS . 15380 1 51 . THR . 15380 1 52 . PHE . 15380 1 53 . THR . 15380 1 54 . VAL . 15380 1 55 . THR . 15380 1 56 . GLU . 15380 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 15380 1 . GLN 2 2 15380 1 . TYR 3 3 15380 1 . LYS 4 4 15380 1 . LEU 5 5 15380 1 . ILE 6 6 15380 1 . LEU 7 7 15380 1 . ASN 8 8 15380 1 . GLY 9 9 15380 1 . LYS 10 10 15380 1 . THR 11 11 15380 1 . LEU 12 12 15380 1 . LYS 13 13 15380 1 . GLY 14 14 15380 1 . GLU 15 15 15380 1 . THR 16 16 15380 1 . THR 17 17 15380 1 . THR 18 18 15380 1 . GLU 19 19 15380 1 . ALA 20 20 15380 1 . VAL 21 21 15380 1 . ASP 22 22 15380 1 . ALA 23 23 15380 1 . ALA 24 24 15380 1 . THR 25 25 15380 1 . ALA 26 26 15380 1 . GLU 27 27 15380 1 . LYS 28 28 15380 1 . VAL 29 29 15380 1 . PHE 30 30 15380 1 . LYS 31 31 15380 1 . GLN 32 32 15380 1 . TYR 33 33 15380 1 . ALA 34 34 15380 1 . ASN 35 35 15380 1 . ASP 36 36 15380 1 . ASN 37 37 15380 1 . GLY 38 38 15380 1 . VAL 39 39 15380 1 . ASP 40 40 15380 1 . GLY 41 41 15380 1 . GLU 42 42 15380 1 . TRP 43 43 15380 1 . THR 44 44 15380 1 . TYR 45 45 15380 1 . ASP 46 46 15380 1 . ASP 47 47 15380 1 . ALA 48 48 15380 1 . THR 49 49 15380 1 . LYS 50 50 15380 1 . THR 51 51 15380 1 . PHE 52 52 15380 1 . THR 53 53 15380 1 . VAL 54 54 15380 1 . THR 55 55 15380 1 . GLU 56 56 15380 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 15380 _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 . 1320 organism . 'Staphylococcus sp. group G' 'Staphylococcus sp. group G' . . Bacteria . Staphylococcus 'group G' . 2TQ . . . . . . . . . . . 15380 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 15380 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . 'synthetic GB1 T2Q (Smith, Withka, Regan, Biochemistry 1994, 33, 5510-5517 )' . . . 15380 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_formulation_D _Sample.Sf_category sample _Sample.Sf_framecode formulation_D _Sample.Entry_ID 15380 _Sample.ID 1 _Sample.Type 'polycrystalline powder' _Sample.Sub_type . _Sample.Details ; Prepared using batch crystallization conditions with a protein solution of 10 mg/mL of GB1 in 50 mM sodium phosphate buffer (pH=5.5) and a reservoir solution of 55% MPD, 15% IPA and 50 mM NaCl in 7.5 mM sodium acetate buffer (pH=4.5) ; _Sample.Aggregate_sample_number . _Sample.Solvent_system 'microcrystals in excess motherliquor' _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-100% 13C; U-100% 15N]' . . 1 $GB1 . . 15 . . mg . . . . 15380 1 stop_ save_ save_formulation_E _Sample.Sf_category sample _Sample.Sf_framecode formulation_E _Sample.Entry_ID 15380 _Sample.ID 2 _Sample.Type 'polycrystalline powder' _Sample.Sub_type . _Sample.Details ; Prepared using batch crystallization conditions with a protein solution of 10 mg/mL of GB1 in 50 mM sodium phosphate buffer (pH=5.5) and a reservoir solution of 55% MPD, 25% IPA and 150 mM NaCl in 16.7 mM sodium acetate buffer (pH=4.5) ; _Sample.Aggregate_sample_number . _Sample.Solvent_system 'microcrystals in excess motherliquor' _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-99% 13C; U-99% 15N]' . . 1 $GB1 . . 17 . . mg . . . . 15380 2 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 15380 _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 15380 1 'temperature controller setting' 273 . K 15380 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15380 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15380 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15380 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15380 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15380 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15380 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_ip500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode ip500 _NMR_spectrometer.Entry_ID 15380 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model InfinityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15380 _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 ip500 Varian InfinityPlus . 500 . . . 15380 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 15380 _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 N(CA)CX' no . . . . . . . . . . 1 $formulation_D solid . . 1 $sample_conditions_1 . . . 1 $ip500 . . . . . . . . . . . . . . . . 15380 1 2 '2D N(CO)CX' no . . . . . . . . . . 1 $formulation_D solid . . 1 $sample_conditions_1 . . . 1 $ip500 . . . . . . . . . . . . . . . . 15380 1 3 '3D NCACX' no . . . . . . . . . . 1 $formulation_D solid . . 1 $sample_conditions_1 . . . 1 $ip500 . . . . . . . . . . . . . . . . 15380 1 4 '3D NCOCX' no . . . . . . . . . . 1 $formulation_D solid . . 1 $sample_conditions_1 . . . 1 $ip500 . . . . . . . . . . . . . . . . 15380 1 5 '2D CC DARR mixing' no . . . . . . . . . . 1 $formulation_D solid . . 1 $sample_conditions_1 . . . 1 $ip500 . . . . . . . . . . . . . . . . 15380 1 6 '2D CC SPC5 mixing' no . . . . . . . . . . 1 $formulation_D solid . . 1 $sample_conditions_1 . . . 1 $ip500 . . . . . . . . . . . . . . . . 15380 1 7 '2D N(CA)CX' no . . . . . . . . . . 2 $formulation_E solid . . 1 $sample_conditions_1 . . . 1 $ip500 . . . . . . . . . . . . . . . . 15380 1 8 '2D N(CO)CX' no . . . . . . . . . . 2 $formulation_E solid . . 1 $sample_conditions_1 . . . 1 $ip500 . . . . . . . . . . . . . . . . 15380 1 9 '3D NCACX' no . . . . . . . . . . 2 $formulation_E solid . . 1 $sample_conditions_1 . . . 1 $ip500 . . . . . . . . . . . . . . . . 15380 1 10 '3D NCOCX' no . . . . . . . . . . 2 $formulation_E solid . . 1 $sample_conditions_1 . . . 1 $ip500 . . . . . . . . . . . . . . . . 15380 1 11 '2D CC DARR mixing' no . . . . . . . . . . 2 $formulation_E solid . . 1 $sample_conditions_1 . . . 1 $ip500 . . . . . . . . . . . . . . . . 15380 1 12 '2D CC SPC5 mixing' no . . . . . . . . . . 2 $formulation_E solid . . 1 $sample_conditions_1 . . . 1 $ip500 . . . . . . . . . . . . . . . . 15380 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 15380 _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 adamantane 'alkane carbon' . . . . ppm 40.48 external direct 1.0 'separate tube (no insert) similar to the experimental sample tube' . 'magic angle' . . 15380 1 N 15 adamantane 'alkane carbon' . . . . ppm 40.48 external direct 1.0 'separate tube (no insert) similar to the experimental sample tube' . 'magic angle' . . 15380 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_GB1_formulation_D_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode GB1_formulation_D_chemical_shifts _Assigned_chem_shift_list.Entry_ID 15380 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D N(CA)CX' 1 $formulation_D . 15380 1 2 '2D N(CO)CX' 1 $formulation_D . 15380 1 3 '3D NCACX' 1 $formulation_D . 15380 1 4 '3D NCOCX' 1 $formulation_D . 15380 1 5 '2D CC DARR mixing' 1 $formulation_D . 15380 1 6 '2D CC SPC5 mixing' 1 $formulation_D . 15380 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 15380 1 2 $NMRPipe . . 15380 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 MET C C 13 171.38 0.06 . 1 . . . . 1 M C . 15380 1 2 . 1 1 1 1 MET CA C 13 54.27 0.07 . 1 . . . . 1 M CA . 15380 1 3 . 1 1 1 1 MET CB C 13 32.45 0.07 . 1 . . . . 1 M CB . 15380 1 4 . 1 1 1 1 MET CE C 13 15.86 0.02 . 1 . . . . 1 M CE . 15380 1 5 . 1 1 1 1 MET CG C 13 30.17 0.09 . 1 . . . . 1 M CG . 15380 1 6 . 1 1 1 1 MET N N 15 40.04 0.06 . 1 . . . . 1 M N . 15380 1 7 . 1 1 2 2 GLN C C 13 174.95 0.03 . 1 . . . . 2 Q C . 15380 1 8 . 1 1 2 2 GLN CA C 13 55.80 0.05 . 1 . . . . 2 Q CA . 15380 1 9 . 1 1 2 2 GLN CB C 13 30.43 0.05 . 1 . . . . 2 Q CB . 15380 1 10 . 1 1 2 2 GLN CD C 13 180.29 0.05 . 1 . . . . 2 Q CD . 15380 1 11 . 1 1 2 2 GLN CG C 13 35.29 0.07 . 1 . . . . 2 Q CG . 15380 1 12 . 1 1 2 2 GLN N N 15 125.29 0.07 . 1 . . . . 2 Q N . 15380 1 13 . 1 1 2 2 GLN NE2 N 15 113.27 0.01 . 1 . . . . 2 Q NE2 . 15380 1 14 . 1 1 3 3 TYR C C 13 174.90 0.06 . 1 . . . . 3 Y C . 15380 1 15 . 1 1 3 3 TYR CA C 13 56.89 0.11 . 1 . . . . 3 Y CA . 15380 1 16 . 1 1 3 3 TYR CB C 13 43.46 0.10 . 1 . . . . 3 Y CB . 15380 1 17 . 1 1 3 3 TYR CZ C 13 158.03 0.13 . 1 . . . . 3 Y CZ . 15380 1 18 . 1 1 3 3 TYR N N 15 123.23 0.04 . 1 . . . . 3 Y N . 15380 1 19 . 1 1 4 4 LYS C C 13 173.23 0.05 . 1 . . . . 4 K C . 15380 1 20 . 1 1 4 4 LYS CA C 13 54.81 0.05 . 1 . . . . 4 K CA . 15380 1 21 . 1 1 4 4 LYS CB C 13 36.24 0.04 . 1 . . . . 4 K CB . 15380 1 22 . 1 1 4 4 LYS CD C 13 28.96 0.05 . 1 . . . . 4 K CD . 15380 1 23 . 1 1 4 4 LYS CE C 13 42.14 0.05 . 1 . . . . 4 K CE . 15380 1 24 . 1 1 4 4 LYS CG C 13 25.46 0.17 . 1 . . . . 4 K CG . 15380 1 25 . 1 1 4 4 LYS N N 15 122.78 0.10 . 1 . . . . 4 K N . 15380 1 26 . 1 1 4 4 LYS NZ N 15 33.19 0.04 . 1 . . . . 4 K NZ . 15380 1 27 . 1 1 5 5 LEU C C 13 174.78 0.05 . 1 . . . . 5 L C . 15380 1 28 . 1 1 5 5 LEU CA C 13 52.91 0.04 . 1 . . . . 5 L CA . 15380 1 29 . 1 1 5 5 LEU CB C 13 42.46 0.02 . 1 . . . . 5 L CB . 15380 1 30 . 1 1 5 5 LEU CD1 C 13 25.05 0.06 . 2 . . . . 5 L CD1 . 15380 1 31 . 1 1 5 5 LEU CD2 C 13 25.71 0.05 . 2 . . . . 5 L CD2 . 15380 1 32 . 1 1 5 5 LEU CG C 13 27.33 0.02 . 1 . . . . 5 L CG . 15380 1 33 . 1 1 5 5 LEU N N 15 127.03 0.07 . 1 . . . . 5 L N . 15380 1 34 . 1 1 6 6 ILE C C 13 175.24 0.05 . 1 . . . . 6 I C . 15380 1 35 . 1 1 6 6 ILE CA C 13 59.93 0.04 . 1 . . . . 6 I CA . 15380 1 36 . 1 1 6 6 ILE CB C 13 37.81 0.04 . 1 . . . . 6 I CB . 15380 1 37 . 1 1 6 6 ILE CD1 C 13 12.72 0.04 . 1 . . . . 6 I CD1 . 15380 1 38 . 1 1 6 6 ILE CG1 C 13 27.41 0.04 . 1 . . . . 6 I CG1 . 15380 1 39 . 1 1 6 6 ILE CG2 C 13 17.57 0.04 . 1 . . . . 6 I CG2 . 15380 1 40 . 1 1 6 6 ILE N N 15 126.23 0.03 . 1 . . . . 6 I N . 15380 1 41 . 1 1 7 7 LEU C C 13 175.13 0.06 . 1 . . . . 7 L C . 15380 1 42 . 1 1 7 7 LEU CA C 13 54.62 0.05 . 1 . . . . 7 L CA . 15380 1 43 . 1 1 7 7 LEU CB C 13 42.92 0.02 . 1 . . . . 7 L CB . 15380 1 44 . 1 1 7 7 LEU CD1 C 13 26.14 0.10 . 2 . . . . 7 L CD1 . 15380 1 45 . 1 1 7 7 LEU CD2 C 13 25.08 0.03 . 2 . . . . 7 L CD2 . 15380 1 46 . 1 1 7 7 LEU CG C 13 27.07 0.06 . 1 . . . . 7 L CG . 15380 1 47 . 1 1 7 7 LEU N N 15 127.06 0.05 . 1 . . . . 7 L N . 15380 1 48 . 1 1 8 8 ASN C C 13 176.37 0.06 . 1 . . . . 8 N C . 15380 1 49 . 1 1 8 8 ASN CA C 13 50.70 0.04 . 1 . . . . 8 N CA . 15380 1 50 . 1 1 8 8 ASN CB C 13 38.29 0.04 . 1 . . . . 8 N CB . 15380 1 51 . 1 1 8 8 ASN CG C 13 176.51 0.07 . 1 . . . . 8 N CG . 15380 1 52 . 1 1 8 8 ASN N N 15 125.14 0.04 . 1 . . . . 8 N N . 15380 1 53 . 1 1 8 8 ASN ND2 N 15 110.70 0.01 . 1 . . . . 8 N ND2 . 15380 1 54 . 1 1 9 9 GLY C C 13 173.14 0.05 . 1 . . . . 9 G C . 15380 1 55 . 1 1 9 9 GLY CA C 13 44.60 0.07 . 1 . . . . 9 G CA . 15380 1 56 . 1 1 9 9 GLY N N 15 109.59 0.01 . 1 . . . . 9 G N . 15380 1 57 . 1 1 10 10 LYS C C 13 179.12 0.06 . 1 . . . . 10 K C . 15380 1 58 . 1 1 10 10 LYS CA C 13 59.23 0.06 . 1 . . . . 10 K CA . 15380 1 59 . 1 1 10 10 LYS CB C 13 32.86 0.10 . 1 . . . . 10 K CB . 15380 1 60 . 1 1 10 10 LYS CD C 13 29.22 0.07 . 1 . . . . 10 K CD . 15380 1 61 . 1 1 10 10 LYS CE C 13 42.21 0.02 . 1 . . . . 10 K CE . 15380 1 62 . 1 1 10 10 LYS CG C 13 25.71 0.05 . 1 . . . . 10 K CG . 15380 1 63 . 1 1 10 10 LYS N N 15 121.04 0.02 . 1 . . . . 10 K N . 15380 1 64 . 1 1 10 10 LYS NZ N 15 33.50 0.09 . 1 . . . . 10 K NZ . 15380 1 65 . 1 1 11 11 THR C C 13 173.34 0.07 . 1 . . . . 11 T C . 15380 1 66 . 1 1 11 11 THR CA C 13 61.89 0.04 . 1 . . . . 11 T CA . 15380 1 67 . 1 1 11 11 THR CB C 13 69.39 0.04 . 1 . . . . 11 T CB . 15380 1 68 . 1 1 11 11 THR CG2 C 13 22.48 0.07 . 1 . . . . 11 T CG2 . 15380 1 69 . 1 1 11 11 THR N N 15 106.34 0.02 . 1 . . . . 11 T N . 15380 1 70 . 1 1 12 12 LEU C C 13 173.84 0.07 . 1 . . . . 12 L C . 15380 1 71 . 1 1 12 12 LEU CA C 13 54.39 0.04 . 1 . . . . 12 L CA . 15380 1 72 . 1 1 12 12 LEU CB C 13 43.04 0.05 . 1 . . . . 12 L CB . 15380 1 73 . 1 1 12 12 LEU CD1 C 13 26.02 0.02 . 2 . . . . 12 L CD1 . 15380 1 74 . 1 1 12 12 LEU CD2 C 13 22.97 0.03 . 2 . . . . 12 L CD2 . 15380 1 75 . 1 1 12 12 LEU CG C 13 27.86 0.03 . 1 . . . . 12 L CG . 15380 1 76 . 1 1 12 12 LEU N N 15 127.84 0.06 . 1 . . . . 12 L N . 15380 1 77 . 1 1 13 13 LYS C C 13 175.72 0.03 . 1 . . . . 13 K C . 15380 1 78 . 1 1 13 13 LYS CA C 13 53.35 0.04 . 1 . . . . 13 K CA . 15380 1 79 . 1 1 13 13 LYS CB C 13 38.92 0.04 . 1 . . . . 13 K CB . 15380 1 80 . 1 1 13 13 LYS CD C 13 29.76 0.04 . 1 . . . . 13 K CD . 15380 1 81 . 1 1 13 13 LYS CE C 13 43.02 0.07 . 1 . . . . 13 K CE . 15380 1 82 . 1 1 13 13 LYS CG C 13 26.08 0.02 . 1 . . . . 13 K CG . 15380 1 83 . 1 1 13 13 LYS N N 15 123.30 0.04 . 1 . . . . 13 K N . 15380 1 84 . 1 1 13 13 LYS NZ N 15 31.52 0.03 . 1 . . . . 13 K NZ . 15380 1 85 . 1 1 14 14 GLY C C 13 171.35 0.05 . 1 . . . . 14 G C . 15380 1 86 . 1 1 14 14 GLY CA C 13 44.93 0.03 . 1 . . . . 14 G CA . 15380 1 87 . 1 1 14 14 GLY N N 15 105.56 0.02 . 1 . . . . 14 G N . 15380 1 88 . 1 1 15 15 GLU C C 13 174.15 0.06 . 1 . . . . 15 E C . 15380 1 89 . 1 1 15 15 GLU CA C 13 53.87 0.02 . 1 . . . . 15 E CA . 15380 1 90 . 1 1 15 15 GLU CB C 13 34.25 0.08 . 1 . . . . 15 E CB . 15380 1 91 . 1 1 15 15 GLU CD C 13 181.96 0.06 . 1 . . . . 15 E CD . 15380 1 92 . 1 1 15 15 GLU CG C 13 35.46 0.02 . 1 . . . . 15 E CG . 15380 1 93 . 1 1 15 15 GLU N N 15 120.98 0.04 . 1 . . . . 15 E N . 15380 1 94 . 1 1 16 16 THR C C 13 171.98 0.03 . 1 . . . . 16 T C . 15380 1 95 . 1 1 16 16 THR CA C 13 60.05 0.05 . 1 . . . . 16 T CA . 15380 1 96 . 1 1 16 16 THR CB C 13 70.40 0.06 . 1 . . . . 16 T CB . 15380 1 97 . 1 1 16 16 THR CG2 C 13 20.04 0.04 . 1 . . . . 16 T CG2 . 15380 1 98 . 1 1 16 16 THR N N 15 115.07 0.05 . 1 . . . . 16 T N . 15380 1 99 . 1 1 17 17 THR C C 13 174.30 0.02 . 1 . . . . 17 T C . 15380 1 100 . 1 1 17 17 THR CA C 13 60.27 0.04 . 1 . . . . 17 T CA . 15380 1 101 . 1 1 17 17 THR CB C 13 72.61 0.04 . 1 . . . . 17 T CB . 15380 1 102 . 1 1 17 17 THR CG2 C 13 21.79 0.03 . 1 . . . . 17 T CG2 . 15380 1 103 . 1 1 17 17 THR N N 15 116.03 0.01 . 1 . . . . 17 T N . 15380 1 104 . 1 1 18 18 THR C C 13 171.20 0.05 . 1 . . . . 18 T C . 15380 1 105 . 1 1 18 18 THR CA C 13 61.30 0.05 . 1 . . . . 18 T CA . 15380 1 106 . 1 1 18 18 THR CB C 13 70.85 0.04 . 1 . . . . 18 T CB . 15380 1 107 . 1 1 18 18 THR CG2 C 13 18.86 0.05 . 1 . . . . 18 T CG2 . 15380 1 108 . 1 1 18 18 THR N N 15 116.10 0.03 . 1 . . . . 18 T N . 15380 1 109 . 1 1 19 19 GLU C C 13 175.83 0.05 . 1 . . . . 19 E C . 15380 1 110 . 1 1 19 19 GLU CA C 13 54.28 0.09 . 1 . . . . 19 E CA . 15380 1 111 . 1 1 19 19 GLU CB C 13 30.80 0.10 . 1 . . . . 19 E CB . 15380 1 112 . 1 1 19 19 GLU CD C 13 182.32 0.04 . 1 . . . . 19 E CD . 15380 1 113 . 1 1 19 19 GLU CG C 13 35.92 0.09 . 1 . . . . 19 E CG . 15380 1 114 . 1 1 19 19 GLU N N 15 125.50 0.03 . 1 . . . . 19 E N . 15380 1 115 . 1 1 20 20 ALA C C 13 177.71 0.06 . 1 . . . . 20 A C . 15380 1 116 . 1 1 20 20 ALA CA C 13 50.67 0.04 . 1 . . . . 20 A CA . 15380 1 117 . 1 1 20 20 ALA CB C 13 23.64 0.02 . 1 . . . . 20 A CB . 15380 1 118 . 1 1 20 20 ALA N N 15 125.68 0.05 . 1 . . . . 20 A N . 15380 1 119 . 1 1 21 21 VAL C C 13 174.92 0.05 . 1 . . . . 21 V C . 15380 1 120 . 1 1 21 21 VAL CA C 13 63.51 0.04 . 1 . . . . 21 V CA . 15380 1 121 . 1 1 21 21 VAL CB C 13 31.91 0.10 . 1 . . . . 21 V CB . 15380 1 122 . 1 1 21 21 VAL CG1 C 13 21.01 0.03 . 2 . . . . 21 V CG1 . 15380 1 123 . 1 1 21 21 VAL CG2 C 13 20.70 0.07 . 2 . . . . 21 V CG2 . 15380 1 124 . 1 1 21 21 VAL N N 15 116.40 0.04 . 1 . . . . 21 V N . 15380 1 125 . 1 1 22 22 ASP C C 13 175.03 0.04 . 1 . . . . 22 D C . 15380 1 126 . 1 1 22 22 ASP CA C 13 52.48 0.02 . 1 . . . . 22 D CA . 15380 1 127 . 1 1 22 22 ASP CB C 13 42.34 0.03 . 1 . . . . 22 D CB . 15380 1 128 . 1 1 22 22 ASP CG C 13 179.77 0.07 . 1 . . . . 22 D CG . 15380 1 129 . 1 1 22 22 ASP N N 15 115.45 0.03 . 1 . . . . 22 D N . 15380 1 130 . 1 1 23 23 ALA C C 13 179.56 0.02 . 1 . . . . 23 A C . 15380 1 131 . 1 1 23 23 ALA CA C 13 54.42 0.08 . 1 . . . . 23 A CA . 15380 1 132 . 1 1 23 23 ALA CB C 13 18.24 0.04 . 1 . . . . 23 A CB . 15380 1 133 . 1 1 23 23 ALA N N 15 122.43 0.08 . 1 . . . . 23 A N . 15380 1 134 . 1 1 24 24 ALA C C 13 181.40 0.05 . 1 . . . . 24 A C . 15380 1 135 . 1 1 24 24 ALA CA C 13 54.51 0.04 . 1 . . . . 24 A CA . 15380 1 136 . 1 1 24 24 ALA CB C 13 18.23 0.02 . 1 . . . . 24 A CB . 15380 1 137 . 1 1 24 24 ALA N N 15 120.77 0.04 . 1 . . . . 24 A N . 15380 1 138 . 1 1 25 25 THR C C 13 175.86 0.03 . 1 . . . . 25 T C . 15380 1 139 . 1 1 25 25 THR CA C 13 67.43 0.09 . 1 . . . . 25 T CA . 15380 1 140 . 1 1 25 25 THR CB C 13 67.80 0.04 . 1 . . . . 25 T CB . 15380 1 141 . 1 1 25 25 THR CG2 C 13 21.40 0.02 . 1 . . . . 25 T CG2 . 15380 1 142 . 1 1 25 25 THR N N 15 117.40 0.07 . 1 . . . . 25 T N . 15380 1 143 . 1 1 26 26 ALA C C 13 177.23 0.04 . 1 . . . . 26 A C . 15380 1 144 . 1 1 26 26 ALA CA C 13 54.97 0.04 . 1 . . . . 26 A CA . 15380 1 145 . 1 1 26 26 ALA CB C 13 17.48 0.02 . 1 . . . . 26 A CB . 15380 1 146 . 1 1 26 26 ALA N N 15 123.77 0.07 . 1 . . . . 26 A N . 15380 1 147 . 1 1 27 27 GLU C C 13 177.75 0.03 . 1 . . . . 27 E C . 15380 1 148 . 1 1 27 27 GLU CA C 13 59.10 0.05 . 1 . . . . 27 E CA . 15380 1 149 . 1 1 27 27 GLU CB C 13 28.99 0.05 . 1 . . . . 27 E CB . 15380 1 150 . 1 1 27 27 GLU CD C 13 181.49 0.02 . 1 . . . . 27 E CD . 15380 1 151 . 1 1 27 27 GLU CG C 13 35.48 0.04 . 1 . . . . 27 E CG . 15380 1 152 . 1 1 27 27 GLU N N 15 116.31 0.04 . 1 . . . . 27 E N . 15380 1 153 . 1 1 28 28 LYS C C 13 179.09 0.08 . 1 . . . . 28 K C . 15380 1 154 . 1 1 28 28 LYS CA C 13 60.19 0.04 . 1 . . . . 28 K CA . 15380 1 155 . 1 1 28 28 LYS CB C 13 32.77 0.06 . 1 . . . . 28 K CB . 15380 1 156 . 1 1 28 28 LYS CD C 13 30.08 0.06 . 1 . . . . 28 K CD . 15380 1 157 . 1 1 28 28 LYS CE C 13 42.31 0.06 . 1 . . . . 28 K CE . 15380 1 158 . 1 1 28 28 LYS CG C 13 26.37 0.07 . 1 . . . . 28 K CG . 15380 1 159 . 1 1 28 28 LYS N N 15 117.38 0.03 . 1 . . . . 28 K N . 15380 1 160 . 1 1 28 28 LYS NZ N 15 32.92 0.06 . 1 . . . . 28 K NZ . 15380 1 161 . 1 1 29 29 VAL C C 13 178.88 0.06 . 1 . . . . 29 V C . 15380 1 162 . 1 1 29 29 VAL CA C 13 66.26 0.04 . 1 . . . . 29 V CA . 15380 1 163 . 1 1 29 29 VAL CB C 13 31.89 0.03 . 1 . . . . 29 V CB . 15380 1 164 . 1 1 29 29 VAL CG1 C 13 22.21 0.05 . 2 . . . . 29 V CG1 . 15380 1 165 . 1 1 29 29 VAL CG2 C 13 20.99 0.03 . 2 . . . . 29 V CG2 . 15380 1 166 . 1 1 29 29 VAL N N 15 119.23 0.04 . 1 . . . . 29 V N . 15380 1 167 . 1 1 30 30 PHE C C 13 179.23 0.02 . 1 . . . . 30 F C . 15380 1 168 . 1 1 30 30 PHE CA C 13 57.42 0.08 . 1 . . . . 30 F CA . 15380 1 169 . 1 1 30 30 PHE CB C 13 37.39 0.04 . 1 . . . . 30 F CB . 15380 1 170 . 1 1 30 30 PHE N N 15 118.80 0.06 . 1 . . . . 30 F N . 15380 1 171 . 1 1 31 31 LYS C C 13 179.59 0.05 . 1 . . . . 31 K C . 15380 1 172 . 1 1 31 31 LYS CA C 13 60.11 0.03 . 1 . . . . 31 K CA . 15380 1 173 . 1 1 31 31 LYS CB C 13 31.60 0.05 . 1 . . . . 31 K CB . 15380 1 174 . 1 1 31 31 LYS CD C 13 29.40 0.07 . 1 . . . . 31 K CD . 15380 1 175 . 1 1 31 31 LYS CE C 13 41.18 0.07 . 1 . . . . 31 K CE . 15380 1 176 . 1 1 31 31 LYS CG C 13 27.31 0.10 . 1 . . . . 31 K CG . 15380 1 177 . 1 1 31 31 LYS N N 15 120.59 0.07 . 1 . . . . 31 K N . 15380 1 178 . 1 1 31 31 LYS NZ N 15 32.21 0.04 . 1 . . . . 31 K NZ . 15380 1 179 . 1 1 32 32 GLN C C 13 177.52 0.05 . 1 . . . . 32 Q C . 15380 1 180 . 1 1 32 32 GLN CA C 13 58.82 0.05 . 1 . . . . 32 Q CA . 15380 1 181 . 1 1 32 32 GLN CB C 13 28.89 0.04 . 1 . . . . 32 Q CB . 15380 1 182 . 1 1 32 32 GLN CD C 13 179.86 0.06 . 1 . . . . 32 Q CD . 15380 1 183 . 1 1 32 32 GLN CG C 13 34.12 0.03 . 1 . . . . 32 Q CG . 15380 1 184 . 1 1 32 32 GLN N N 15 121.29 0.04 . 1 . . . . 32 Q N . 15380 1 185 . 1 1 32 32 GLN NE2 N 15 115.71 0.02 . 1 . . . . 32 Q NE2 . 15380 1 186 . 1 1 33 33 TYR C C 13 178.68 0.06 . 1 . . . . 33 Y C . 15380 1 187 . 1 1 33 33 TYR CA C 13 61.54 0.05 . 1 . . . . 33 Y CA . 15380 1 188 . 1 1 33 33 TYR CB C 13 36.87 0.10 . 1 . . . . 33 Y CB . 15380 1 189 . 1 1 33 33 TYR CZ C 13 159.52 0.02 . 1 . . . . 33 Y CZ . 15380 1 190 . 1 1 33 33 TYR N N 15 120.93 0.04 . 1 . . . . 33 Y N . 15380 1 191 . 1 1 34 34 ALA C C 13 179.55 0.05 . 1 . . . . 34 A C . 15380 1 192 . 1 1 34 34 ALA CA C 13 56.05 0.02 . 1 . . . . 34 A CA . 15380 1 193 . 1 1 34 34 ALA CB C 13 18.04 0.01 . 1 . . . . 34 A CB . 15380 1 194 . 1 1 34 34 ALA N N 15 122.67 0.04 . 1 . . . . 34 A N . 15380 1 195 . 1 1 35 35 ASN C C 13 179.53 0.04 . 1 . . . . 35 N C . 15380 1 196 . 1 1 35 35 ASN CA C 13 57.06 0.06 . 1 . . . . 35 N CA . 15380 1 197 . 1 1 35 35 ASN CB C 13 39.32 0.06 . 1 . . . . 35 N CB . 15380 1 198 . 1 1 35 35 ASN CG C 13 175.96 0.04 . 1 . . . . 35 N CG . 15380 1 199 . 1 1 35 35 ASN N N 15 118.14 0.04 . 1 . . . . 35 N N . 15380 1 200 . 1 1 35 35 ASN ND2 N 15 113.28 0.03 . 1 . . . . 35 N ND2 . 15380 1 201 . 1 1 36 36 ASP C C 13 176.17 0.02 . 1 . . . . 36 D C . 15380 1 202 . 1 1 36 36 ASP CA C 13 55.90 0.03 . 1 . . . . 36 D CA . 15380 1 203 . 1 1 36 36 ASP CB C 13 38.26 0.07 . 1 . . . . 36 D CB . 15380 1 204 . 1 1 36 36 ASP CG C 13 177.66 0.08 . 1 . . . . 36 D CG . 15380 1 205 . 1 1 36 36 ASP N N 15 121.15 0.06 . 1 . . . . 36 D N . 15380 1 206 . 1 1 37 37 ASN C C 13 174.24 0.05 . 1 . . . . 37 N C . 15380 1 207 . 1 1 37 37 ASN CA C 13 53.52 0.03 . 1 . . . . 37 N CA . 15380 1 208 . 1 1 37 37 ASN CB C 13 40.29 0.06 . 1 . . . . 37 N CB . 15380 1 209 . 1 1 37 37 ASN CG C 13 176.79 0.06 . 1 . . . . 37 N CG . 15380 1 210 . 1 1 37 37 ASN N N 15 115.05 0.06 . 1 . . . . 37 N N . 15380 1 211 . 1 1 37 37 ASN ND2 N 15 114.48 0.02 . 1 . . . . 37 N ND2 . 15380 1 212 . 1 1 38 38 GLY C C 13 174.00 0.02 . 1 . . . . 38 G C . 15380 1 213 . 1 1 38 38 GLY CA C 13 46.85 0.02 . 1 . . . . 38 G CA . 15380 1 214 . 1 1 38 38 GLY N N 15 108.44 0.03 . 1 . . . . 38 G N . 15380 1 215 . 1 1 39 39 VAL C C 13 175.14 0.07 . 1 . . . . 39 V C . 15380 1 216 . 1 1 39 39 VAL CA C 13 61.74 0.05 . 1 . . . . 39 V CA . 15380 1 217 . 1 1 39 39 VAL CB C 13 31.88 0.03 . 1 . . . . 39 V CB . 15380 1 218 . 1 1 39 39 VAL CG1 C 13 21.94 0.02 . 2 . . . . 39 V CG1 . 15380 1 219 . 1 1 39 39 VAL CG2 C 13 21.94 0.02 . 2 . . . . 39 V CG2 . 15380 1 220 . 1 1 39 39 VAL N N 15 121.77 0.04 . 1 . . . . 39 V N . 15380 1 221 . 1 1 40 40 ASP C C 13 174.92 0.06 . 1 . . . . 40 D C . 15380 1 222 . 1 1 40 40 ASP CA C 13 52.74 0.04 . 1 . . . . 40 D CA . 15380 1 223 . 1 1 40 40 ASP CB C 13 41.70 0.02 . 1 . . . . 40 D CB . 15380 1 224 . 1 1 40 40 ASP CG C 13 180.79 0.08 . 1 . . . . 40 D CG . 15380 1 225 . 1 1 40 40 ASP N N 15 131.11 0.04 . 1 . . . . 40 D N . 15380 1 226 . 1 1 41 41 GLY C C 13 172.70 0.07 . 1 . . . . 41 G C . 15380 1 227 . 1 1 41 41 GLY CA C 13 45.18 0.07 . 1 . . . . 41 G CA . 15380 1 228 . 1 1 41 41 GLY N N 15 108.23 0.01 . 1 . . . . 41 G N . 15380 1 229 . 1 1 42 42 GLU C C 13 177.82 0.05 . 1 . . . . 42 E C . 15380 1 230 . 1 1 42 42 GLU CA C 13 55.20 0.05 . 1 . . . . 42 E CA . 15380 1 231 . 1 1 42 42 GLU CB C 13 31.57 0.07 . 1 . . . . 42 E CB . 15380 1 232 . 1 1 42 42 GLU CD C 13 182.13 0.06 . 1 . . . . 42 E CD . 15380 1 233 . 1 1 42 42 GLU CG C 13 35.98 0.07 . 1 . . . . 42 E CG . 15380 1 234 . 1 1 42 42 GLU N N 15 119.21 0.03 . 1 . . . . 42 E N . 15380 1 235 . 1 1 43 43 TRP C C 13 177.37 0.09 . 1 . . . . 43 W C . 15380 1 236 . 1 1 43 43 TRP CA C 13 57.49 0.06 . 1 . . . . 43 W CA . 15380 1 237 . 1 1 43 43 TRP CB C 13 33.90 0.10 . 1 . . . . 43 W CB . 15380 1 238 . 1 1 43 43 TRP CD1 C 13 127.16 0.07 . 1 . . . . 43 W CD1 . 15380 1 239 . 1 1 43 43 TRP CD2 C 13 130.05 0.14 . 1 . . . . 43 W CD2 . 15380 1 240 . 1 1 43 43 TRP CE2 C 13 138.51 0.09 . 1 . . . . 43 W CE2 . 15380 1 241 . 1 1 43 43 TRP CE3 C 13 119.64 0.09 . 1 . . . . 43 W CE3 . 15380 1 242 . 1 1 43 43 TRP CG C 13 111.74 0.10 . 1 . . . . 43 W CG . 15380 1 243 . 1 1 43 43 TRP CH2 C 13 122.95 0.22 . 1 . . . . 43 W CH2 . 15380 1 244 . 1 1 43 43 TRP CZ2 C 13 114.71 0.09 . 1 . . . . 43 W CZ2 . 15380 1 245 . 1 1 43 43 TRP CZ3 C 13 120.92 0.04 . 1 . . . . 43 W CZ3 . 15380 1 246 . 1 1 43 43 TRP N N 15 125.00 0.06 . 1 . . . . 43 W N . 15380 1 247 . 1 1 43 43 TRP NE1 N 15 131.39 0.05 . 1 . . . . 43 W NE1 . 15380 1 248 . 1 1 44 44 THR C C 13 173.94 0.06 . 1 . . . . 44 T C . 15380 1 249 . 1 1 44 44 THR CA C 13 60.84 0.06 . 1 . . . . 44 T CA . 15380 1 250 . 1 1 44 44 THR CB C 13 73.04 0.03 . 1 . . . . 44 T CB . 15380 1 251 . 1 1 44 44 THR CG2 C 13 21.00 0.05 . 1 . . . . 44 T CG2 . 15380 1 252 . 1 1 44 44 THR N N 15 109.11 0.02 . 1 . . . . 44 T N . 15380 1 253 . 1 1 45 45 TYR C C 13 171.89 0.07 . 1 . . . . 45 Y C . 15380 1 254 . 1 1 45 45 TYR CA C 13 57.81 0.06 . 1 . . . . 45 Y CA . 15380 1 255 . 1 1 45 45 TYR CB C 13 43.00 0.07 . 1 . . . . 45 Y CB . 15380 1 256 . 1 1 45 45 TYR CZ C 13 157.49 0.10 . 1 . . . . 45 Y CZ . 15380 1 257 . 1 1 45 45 TYR N N 15 118.69 0.04 . 1 . . . . 45 Y N . 15380 1 258 . 1 1 46 46 ASP C C 13 176.34 0.04 . 1 . . . . 46 D C . 15380 1 259 . 1 1 46 46 ASP CA C 13 50.86 0.04 . 1 . . . . 46 D CA . 15380 1 260 . 1 1 46 46 ASP CB C 13 42.68 0.08 . 1 . . . . 46 D CB . 15380 1 261 . 1 1 46 46 ASP CG C 13 180.23 0.07 . 1 . . . . 46 D CG . 15380 1 262 . 1 1 46 46 ASP N N 15 126.38 0.04 . 1 . . . . 46 D N . 15380 1 263 . 1 1 47 47 ASP C C 13 177.36 0.06 . 1 . . . . 47 D C . 15380 1 264 . 1 1 47 47 ASP CA C 13 54.72 0.07 . 1 . . . . 47 D CA . 15380 1 265 . 1 1 47 47 ASP CB C 13 43.02 0.01 . 1 . . . . 47 D CB . 15380 1 266 . 1 1 47 47 ASP CG C 13 179.60 0.06 . 1 . . . . 47 D CG . 15380 1 267 . 1 1 47 47 ASP N N 15 123.55 0.05 . 1 . . . . 47 D N . 15380 1 268 . 1 1 48 48 ALA C C 13 179.64 0.03 . 1 . . . . 48 A C . 15380 1 269 . 1 1 48 48 ALA CA C 13 54.04 0.06 . 1 . . . . 48 A CA . 15380 1 270 . 1 1 48 48 ALA CB C 13 18.99 0.01 . 1 . . . . 48 A CB . 15380 1 271 . 1 1 48 48 ALA N N 15 119.01 0.02 . 1 . . . . 48 A N . 15380 1 272 . 1 1 49 49 THR C C 13 175.68 0.05 . 1 . . . . 49 T C . 15380 1 273 . 1 1 49 49 THR CA C 13 60.23 0.05 . 1 . . . . 49 T CA . 15380 1 274 . 1 1 49 49 THR CB C 13 69.91 0.06 . 1 . . . . 49 T CB . 15380 1 275 . 1 1 49 49 THR CG2 C 13 21.57 0.04 . 1 . . . . 49 T CG2 . 15380 1 276 . 1 1 49 49 THR N N 15 104.01 0.02 . 1 . . . . 49 T N . 15380 1 277 . 1 1 50 50 LYS C C 13 175.45 0.07 . 1 . . . . 50 K C . 15380 1 278 . 1 1 50 50 LYS CA C 13 55.58 0.05 . 1 . . . . 50 K CA . 15380 1 279 . 1 1 50 50 LYS CB C 13 27.99 0.06 . 1 . . . . 50 K CB . 15380 1 280 . 1 1 50 50 LYS CD C 13 28.22 0.05 . 1 . . . . 50 K CD . 15380 1 281 . 1 1 50 50 LYS CE C 13 43.38 0.06 . 1 . . . . 50 K CE . 15380 1 282 . 1 1 50 50 LYS CG C 13 24.40 0.10 . 1 . . . . 50 K CG . 15380 1 283 . 1 1 50 50 LYS N N 15 119.96 0.03 . 1 . . . . 50 K N . 15380 1 284 . 1 1 50 50 LYS NZ N 15 33.95 0.03 . 1 . . . . 50 K NZ . 15380 1 285 . 1 1 51 51 THR C C 13 174.36 0.03 . 1 . . . . 51 T C . 15380 1 286 . 1 1 51 51 THR CA C 13 62.45 0.03 . 1 . . . . 51 T CA . 15380 1 287 . 1 1 51 51 THR CB C 13 71.65 0.03 . 1 . . . . 51 T CB . 15380 1 288 . 1 1 51 51 THR CG2 C 13 21.24 0.03 . 1 . . . . 51 T CG2 . 15380 1 289 . 1 1 51 51 THR N N 15 112.00 0.03 . 1 . . . . 51 T N . 15380 1 290 . 1 1 52 52 PHE C C 13 175.71 0.07 . 1 . . . . 52 F C . 15380 1 291 . 1 1 52 52 PHE CA C 13 56.51 0.11 . 1 . . . . 52 F CA . 15380 1 292 . 1 1 52 52 PHE CB C 13 42.78 0.02 . 1 . . . . 52 F CB . 15380 1 293 . 1 1 52 52 PHE N N 15 130.31 0.07 . 1 . . . . 52 F N . 15380 1 294 . 1 1 53 53 THR C C 13 172.19 0.04 . 1 . . . . 53 T C . 15380 1 295 . 1 1 53 53 THR CA C 13 60.31 0.02 . 1 . . . . 53 T CA . 15380 1 296 . 1 1 53 53 THR CB C 13 71.66 0.01 . 1 . . . . 53 T CB . 15380 1 297 . 1 1 53 53 THR CG2 C 13 21.03 0.08 . 1 . . . . 53 T CG2 . 15380 1 298 . 1 1 53 53 THR N N 15 112.15 0.04 . 1 . . . . 53 T N . 15380 1 299 . 1 1 54 54 VAL C C 13 172.59 0.03 . 1 . . . . 54 V C . 15380 1 300 . 1 1 54 54 VAL CA C 13 58.40 0.03 . 1 . . . . 54 V CA . 15380 1 301 . 1 1 54 54 VAL CB C 13 32.67 0.05 . 1 . . . . 54 V CB . 15380 1 302 . 1 1 54 54 VAL CG1 C 13 21.83 0.06 . 2 . . . . 54 V CG1 . 15380 1 303 . 1 1 54 54 VAL CG2 C 13 19.68 0.02 . 2 . . . . 54 V CG2 . 15380 1 304 . 1 1 54 54 VAL N N 15 118.34 0.03 . 1 . . . . 54 V N . 15380 1 305 . 1 1 55 55 THR C C 13 174.18 0.06 . 1 . . . . 55 T C . 15380 1 306 . 1 1 55 55 THR CA C 13 61.25 0.05 . 1 . . . . 55 T CA . 15380 1 307 . 1 1 55 55 THR CB C 13 72.04 0.04 . 1 . . . . 55 T CB . 15380 1 308 . 1 1 55 55 THR CG2 C 13 21.35 0.08 . 1 . . . . 55 T CG2 . 15380 1 309 . 1 1 55 55 THR N N 15 124.11 0.04 . 1 . . . . 55 T N . 15380 1 310 . 1 1 56 56 GLU C C 13 180.55 0.06 . 1 . . . . 56 E C . 15380 1 311 . 1 1 56 56 GLU CA C 13 57.57 0.04 . 1 . . . . 56 E CA . 15380 1 312 . 1 1 56 56 GLU CB C 13 33.24 0.05 . 1 . . . . 56 E CB . 15380 1 313 . 1 1 56 56 GLU CD C 13 183.17 0.02 . 1 . . . . 56 E CD . 15380 1 314 . 1 1 56 56 GLU CG C 13 38.80 0.04 . 1 . . . . 56 E CG . 15380 1 315 . 1 1 56 56 GLU N N 15 131.06 0.03 . 1 . . . . 56 E N . 15380 1 stop_ save_ save_GB1_formulation_E_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode GB1_formulation_E_chemical_shifts _Assigned_chem_shift_list.Entry_ID 15380 _Assigned_chem_shift_list.ID 2 _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 7 '2D N(CA)CX' 2 $formulation_E . 15380 2 8 '2D N(CO)CX' 2 $formulation_E . 15380 2 9 '3D NCACX' 2 $formulation_E . 15380 2 10 '3D NCOCX' 2 $formulation_E . 15380 2 11 '2D CC DARR mixing' 2 $formulation_E . 15380 2 12 '2D CC SPC5 mixing' 2 $formulation_E . 15380 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 15380 2 2 $NMRPipe . . 15380 2 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 MET C C 13 171.29 0.02 . 1 . . . . 1 M C . 15380 2 2 . 1 1 1 1 MET CA C 13 54.28 0.05 . 1 . . . . 1 M CA . 15380 2 3 . 1 1 1 1 MET CB C 13 32.32 0.04 . 1 . . . . 1 M CB . 15380 2 4 . 1 1 1 1 MET CE C 13 15.87 0.01 . 1 . . . . 1 M CE . 15380 2 5 . 1 1 1 1 MET CG C 13 30.10 0.10 . 1 . . . . 1 M CG . 15380 2 6 . 1 1 1 1 MET N N 15 39.98 0.07 . 1 . . . . 1 M N . 15380 2 7 . 1 1 2 2 GLN C C 13 174.89 0.06 . 1 . . . . 2 Q C . 15380 2 8 . 1 1 2 2 GLN CA C 13 55.66 0.05 . 1 . . . . 2 Q CA . 15380 2 9 . 1 1 2 2 GLN CB C 13 30.59 0.06 . 1 . . . . 2 Q CB . 15380 2 10 . 1 1 2 2 GLN CD C 13 180.27 0.03 . 1 . . . . 2 Q CD . 15380 2 11 . 1 1 2 2 GLN CG C 13 35.35 0.09 . 1 . . . . 2 Q CG . 15380 2 12 . 1 1 2 2 GLN N N 15 125.00 0.05 . 1 . . . . 2 Q N . 15380 2 13 . 1 1 2 2 GLN NE2 N 15 113.26 0.05 . 1 . . . . 2 Q NE2 . 15380 2 14 . 1 1 3 3 TYR C C 13 174.87 0.05 . 1 . . . . 3 Y C . 15380 2 15 . 1 1 3 3 TYR CA C 13 56.99 0.06 . 1 . . . . 3 Y CA . 15380 2 16 . 1 1 3 3 TYR CB C 13 43.68 0.08 . 1 . . . . 3 Y CB . 15380 2 17 . 1 1 3 3 TYR N N 15 123.02 0.06 . 1 . . . . 3 Y N . 15380 2 18 . 1 1 4 4 LYS C C 13 173.23 0.04 . 1 . . . . 4 K C . 15380 2 19 . 1 1 4 4 LYS CA C 13 54.82 0.07 . 1 . . . . 4 K CA . 15380 2 20 . 1 1 4 4 LYS CB C 13 36.21 0.08 . 1 . . . . 4 K CB . 15380 2 21 . 1 1 4 4 LYS CD C 13 28.98 0.10 . 1 . . . . 4 K CD . 15380 2 22 . 1 1 4 4 LYS CE C 13 42.19 0.04 . 1 . . . . 4 K CE . 15380 2 23 . 1 1 4 4 LYS CG C 13 25.51 0.11 . 1 . . . . 4 K CG . 15380 2 24 . 1 1 4 4 LYS N N 15 122.55 0.08 . 1 . . . . 4 K N . 15380 2 25 . 1 1 4 4 LYS NZ N 15 33.54 0.06 . 1 . . . . 4 K NZ . 15380 2 26 . 1 1 5 5 LEU C C 13 174.84 0.05 . 1 . . . . 5 L C . 15380 2 27 . 1 1 5 5 LEU CA C 13 52.96 0.07 . 1 . . . . 5 L CA . 15380 2 28 . 1 1 5 5 LEU CB C 13 42.57 0.04 . 1 . . . . 5 L CB . 15380 2 29 . 1 1 5 5 LEU CD1 C 13 25.85 0.05 . 2 . . . . 5 L CD1 . 15380 2 30 . 1 1 5 5 LEU CD2 C 13 25.03 0.04 . 2 . . . . 5 L CD2 . 15380 2 31 . 1 1 5 5 LEU CG C 13 27.35 0.06 . 1 . . . . 5 L CG . 15380 2 32 . 1 1 5 5 LEU N N 15 126.71 0.06 . 1 . . . . 5 L N . 15380 2 33 . 1 1 6 6 ILE C C 13 175.29 0.08 . 1 . . . . 6 I C . 15380 2 34 . 1 1 6 6 ILE CA C 13 59.89 0.05 . 1 . . . . 6 I CA . 15380 2 35 . 1 1 6 6 ILE CB C 13 37.87 0.04 . 1 . . . . 6 I CB . 15380 2 36 . 1 1 6 6 ILE CD1 C 13 12.70 0.04 . 1 . . . . 6 I CD1 . 15380 2 37 . 1 1 6 6 ILE CG1 C 13 27.39 0.03 . 1 . . . . 6 I CG1 . 15380 2 38 . 1 1 6 6 ILE CG2 C 13 17.59 0.02 . 1 . . . . 6 I CG2 . 15380 2 39 . 1 1 6 6 ILE N N 15 126.05 0.06 . 1 . . . . 6 I N . 15380 2 40 . 1 1 7 7 LEU C C 13 175.03 0.05 . 1 . . . . 7 L C . 15380 2 41 . 1 1 7 7 LEU CA C 13 54.64 0.10 . 1 . . . . 7 L CA . 15380 2 42 . 1 1 7 7 LEU CB C 13 43.03 0.06 . 1 . . . . 7 L CB . 15380 2 43 . 1 1 7 7 LEU CD1 C 13 26.09 0.04 . 2 . . . . 7 L CD1 . 15380 2 44 . 1 1 7 7 LEU CD2 C 13 25.16 0.05 . 2 . . . . 7 L CD2 . 15380 2 45 . 1 1 7 7 LEU CG C 13 27.18 0.03 . 1 . . . . 7 L CG . 15380 2 46 . 1 1 7 7 LEU N N 15 126.78 0.05 . 1 . . . . 7 L N . 15380 2 47 . 1 1 8 8 ASN C C 13 176.40 0.08 . 1 . . . . 8 N C . 15380 2 48 . 1 1 8 8 ASN CA C 13 50.64 0.05 . 1 . . . . 8 N CA . 15380 2 49 . 1 1 8 8 ASN CB C 13 38.28 0.07 . 1 . . . . 8 N CB . 15380 2 50 . 1 1 8 8 ASN CG C 13 176.48 0.09 . 1 . . . . 8 N CG . 15380 2 51 . 1 1 8 8 ASN N N 15 124.80 0.05 . 1 . . . . 8 N N . 15380 2 52 . 1 1 8 8 ASN ND2 N 15 110.41 0.07 . 1 . . . . 8 N ND2 . 15380 2 53 . 1 1 9 9 GLY C C 13 173.32 0.08 . 1 . . . . 9 G C . 15380 2 54 . 1 1 9 9 GLY CA C 13 44.59 0.07 . 1 . . . . 9 G CA . 15380 2 55 . 1 1 9 9 GLY N N 15 109.30 0.04 . 1 . . . . 9 G N . 15380 2 56 . 1 1 10 10 LYS C C 13 179.08 0.07 . 1 . . . . 10 K C . 15380 2 57 . 1 1 10 10 LYS CA C 13 59.08 0.09 . 1 . . . . 10 K CA . 15380 2 58 . 1 1 10 10 LYS CB C 13 32.79 0.04 . 1 . . . . 10 K CB . 15380 2 59 . 1 1 10 10 LYS CD C 13 29.22 0.16 . 1 . . . . 10 K CD . 15380 2 60 . 1 1 10 10 LYS CE C 13 42.43 0.05 . 1 . . . . 10 K CE . 15380 2 61 . 1 1 10 10 LYS CG C 13 25.70 0.06 . 1 . . . . 10 K CG . 15380 2 62 . 1 1 10 10 LYS N N 15 120.62 0.03 . 1 . . . . 10 K N . 15380 2 63 . 1 1 10 10 LYS NZ N 15 33.90 0.06 . 1 . . . . 10 K NZ . 15380 2 64 . 1 1 11 11 THR C C 13 173.21 0.04 . 1 . . . . 11 T C . 15380 2 65 . 1 1 11 11 THR CA C 13 61.93 0.04 . 1 . . . . 11 T CA . 15380 2 66 . 1 1 11 11 THR CB C 13 69.56 0.05 . 1 . . . . 11 T CB . 15380 2 67 . 1 1 11 11 THR CG2 C 13 22.65 0.07 . 1 . . . . 11 T CG2 . 15380 2 68 . 1 1 11 11 THR N N 15 106.48 0.10 . 1 . . . . 11 T N . 15380 2 69 . 1 1 12 12 LEU C C 13 173.95 0.09 . 1 . . . . 12 L C . 15380 2 70 . 1 1 12 12 LEU CA C 13 54.39 0.08 . 1 . . . . 12 L CA . 15380 2 71 . 1 1 12 12 LEU CB C 13 43.28 0.04 . 1 . . . . 12 L CB . 15380 2 72 . 1 1 12 12 LEU CD1 C 13 26.06 0.01 . 2 . . . . 12 L CD1 . 15380 2 73 . 1 1 12 12 LEU CD2 C 13 23.09 0.03 . 2 . . . . 12 L CD2 . 15380 2 74 . 1 1 12 12 LEU CG C 13 27.96 0.05 . 1 . . . . 12 L CG . 15380 2 75 . 1 1 12 12 LEU N N 15 127.19 0.10 . 1 . . . . 12 L N . 15380 2 76 . 1 1 13 13 LYS C C 13 175.78 0.05 . 1 . . . . 13 K C . 15380 2 77 . 1 1 13 13 LYS CA C 13 53.33 0.08 . 1 . . . . 13 K CA . 15380 2 78 . 1 1 13 13 LYS CB C 13 38.89 0.02 . 1 . . . . 13 K CB . 15380 2 79 . 1 1 13 13 LYS CD C 13 29.81 0.04 . 1 . . . . 13 K CD . 15380 2 80 . 1 1 13 13 LYS CE C 13 42.94 0.05 . 1 . . . . 13 K CE . 15380 2 81 . 1 1 13 13 LYS CG C 13 26.01 0.03 . 1 . . . . 13 K CG . 15380 2 82 . 1 1 13 13 LYS N N 15 122.93 0.04 . 1 . . . . 13 K N . 15380 2 83 . 1 1 13 13 LYS NZ N 15 31.98 0.02 . 1 . . . . 13 K NZ . 15380 2 84 . 1 1 14 14 GLY C C 13 171.22 0.03 . 1 . . . . 14 G C . 15380 2 85 . 1 1 14 14 GLY CA C 13 44.98 0.05 . 1 . . . . 14 G CA . 15380 2 86 . 1 1 14 14 GLY N N 15 105.42 0.08 . 1 . . . . 14 G N . 15380 2 87 . 1 1 15 15 GLU C C 13 174.17 0.05 . 1 . . . . 15 E C . 15380 2 88 . 1 1 15 15 GLU CA C 13 53.81 0.05 . 1 . . . . 15 E CA . 15380 2 89 . 1 1 15 15 GLU CB C 13 33.99 0.05 . 1 . . . . 15 E CB . 15380 2 90 . 1 1 15 15 GLU CD C 13 181.94 0.05 . 1 . . . . 15 E CD . 15380 2 91 . 1 1 15 15 GLU CG C 13 34.81 0.11 . 1 . . . . 15 E CG . 15380 2 92 . 1 1 15 15 GLU N N 15 120.65 0.02 . 1 . . . . 15 E N . 15380 2 93 . 1 1 16 16 THR C C 13 172.00 0.05 . 1 . . . . 16 T C . 15380 2 94 . 1 1 16 16 THR CA C 13 60.04 0.05 . 1 . . . . 16 T CA . 15380 2 95 . 1 1 16 16 THR CB C 13 70.45 0.07 . 1 . . . . 16 T CB . 15380 2 96 . 1 1 16 16 THR CG2 C 13 20.08 0.06 . 1 . . . . 16 T CG2 . 15380 2 97 . 1 1 16 16 THR N N 15 115.05 0.08 . 1 . . . . 16 T N . 15380 2 98 . 1 1 17 17 THR C C 13 174.40 0.10 . 1 . . . . 17 T C . 15380 2 99 . 1 1 17 17 THR CA C 13 60.15 0.07 . 1 . . . . 17 T CA . 15380 2 100 . 1 1 17 17 THR CB C 13 72.64 0.07 . 1 . . . . 17 T CB . 15380 2 101 . 1 1 17 17 THR CG2 C 13 21.81 0.04 . 1 . . . . 17 T CG2 . 15380 2 102 . 1 1 17 17 THR N N 15 115.37 0.08 . 1 . . . . 17 T N . 15380 2 103 . 1 1 18 18 THR C C 13 171.39 0.09 . 1 . . . . 18 T C . 15380 2 104 . 1 1 18 18 THR CA C 13 61.43 0.05 . 1 . . . . 18 T CA . 15380 2 105 . 1 1 18 18 THR CB C 13 70.81 0.04 . 1 . . . . 18 T CB . 15380 2 106 . 1 1 18 18 THR CG2 C 13 18.87 0.05 . 1 . . . . 18 T CG2 . 15380 2 107 . 1 1 18 18 THR N N 15 115.61 0.08 . 1 . . . . 18 T N . 15380 2 108 . 1 1 19 19 GLU C C 13 175.89 0.09 . 1 . . . . 19 E C . 15380 2 109 . 1 1 19 19 GLU CA C 13 54.50 0.06 . 1 . . . . 19 E CA . 15380 2 110 . 1 1 19 19 GLU CB C 13 30.88 0.03 . 1 . . . . 19 E CB . 15380 2 111 . 1 1 19 19 GLU CD C 13 182.44 0.03 . 1 . . . . 19 E CD . 15380 2 112 . 1 1 19 19 GLU CG C 13 36.04 0.07 . 1 . . . . 19 E CG . 15380 2 113 . 1 1 19 19 GLU N N 15 125.07 0.06 . 1 . . . . 19 E N . 15380 2 114 . 1 1 20 20 ALA C C 13 177.74 0.01 . 1 . . . . 20 A C . 15380 2 115 . 1 1 20 20 ALA CA C 13 50.74 0.04 . 1 . . . . 20 A CA . 15380 2 116 . 1 1 20 20 ALA CB C 13 23.51 0.01 . 1 . . . . 20 A CB . 15380 2 117 . 1 1 20 20 ALA N N 15 124.73 0.05 . 1 . . . . 20 A N . 15380 2 118 . 1 1 21 21 VAL C C 13 175.00 0.06 . 1 . . . . 21 V C . 15380 2 119 . 1 1 21 21 VAL CA C 13 63.61 0.07 . 1 . . . . 21 V CA . 15380 2 120 . 1 1 21 21 VAL CB C 13 32.00 0.08 . 1 . . . . 21 V CB . 15380 2 121 . 1 1 21 21 VAL CG1 C 13 20.24 0.08 . 2 . . . . 21 V CG1 . 15380 2 122 . 1 1 21 21 VAL CG2 C 13 21.41 0.04 . 2 . . . . 21 V CG2 . 15380 2 123 . 1 1 21 21 VAL N N 15 115.80 0.06 . 1 . . . . 21 V N . 15380 2 124 . 1 1 22 22 ASP C C 13 175.03 0.06 . 1 . . . . 22 D C . 15380 2 125 . 1 1 22 22 ASP CA C 13 52.65 0.09 . 1 . . . . 22 D CA . 15380 2 126 . 1 1 22 22 ASP CB C 13 42.37 0.03 . 1 . . . . 22 D CB . 15380 2 127 . 1 1 22 22 ASP CG C 13 179.79 0.08 . 1 . . . . 22 D CG . 15380 2 128 . 1 1 22 22 ASP N N 15 115.04 0.05 . 1 . . . . 22 D N . 15380 2 129 . 1 1 23 23 ALA C C 13 179.55 0.05 . 1 . . . . 23 A C . 15380 2 130 . 1 1 23 23 ALA CA C 13 54.49 0.09 . 1 . . . . 23 A CA . 15380 2 131 . 1 1 23 23 ALA CB C 13 18.29 0.04 . 1 . . . . 23 A CB . 15380 2 132 . 1 1 23 23 ALA N N 15 122.40 0.06 . 1 . . . . 23 A N . 15380 2 133 . 1 1 24 24 ALA C C 13 181.40 0.04 . 1 . . . . 24 A C . 15380 2 134 . 1 1 24 24 ALA CA C 13 54.55 0.05 . 1 . . . . 24 A CA . 15380 2 135 . 1 1 24 24 ALA CB C 13 18.33 0.03 . 1 . . . . 24 A CB . 15380 2 136 . 1 1 24 24 ALA N N 15 120.64 0.02 . 1 . . . . 24 A N . 15380 2 137 . 1 1 25 25 THR C C 13 175.84 0.07 . 1 . . . . 25 T C . 15380 2 138 . 1 1 25 25 THR CA C 13 67.41 0.14 . 1 . . . . 25 T CA . 15380 2 139 . 1 1 25 25 THR CB C 13 67.79 0.07 . 1 . . . . 25 T CB . 15380 2 140 . 1 1 25 25 THR CG2 C 13 21.51 0.04 . 1 . . . . 25 T CG2 . 15380 2 141 . 1 1 25 25 THR N N 15 116.95 0.09 . 1 . . . . 25 T N . 15380 2 142 . 1 1 26 26 ALA C C 13 177.34 0.07 . 1 . . . . 26 A C . 15380 2 143 . 1 1 26 26 ALA CA C 13 54.99 0.07 . 1 . . . . 26 A CA . 15380 2 144 . 1 1 26 26 ALA CB C 13 17.45 0.04 . 1 . . . . 26 A CB . 15380 2 145 . 1 1 26 26 ALA N N 15 123.63 0.04 . 1 . . . . 26 A N . 15380 2 146 . 1 1 27 27 GLU C C 13 177.82 0.06 . 1 . . . . 27 E C . 15380 2 147 . 1 1 27 27 GLU CA C 13 59.17 0.06 . 1 . . . . 27 E CA . 15380 2 148 . 1 1 27 27 GLU CB C 13 29.05 0.07 . 1 . . . . 27 E CB . 15380 2 149 . 1 1 27 27 GLU CD C 13 181.52 0.02 . 1 . . . . 27 E CD . 15380 2 150 . 1 1 27 27 GLU CG C 13 35.53 0.06 . 1 . . . . 27 E CG . 15380 2 151 . 1 1 27 27 GLU N N 15 116.11 0.09 . 1 . . . . 27 E N . 15380 2 152 . 1 1 28 28 LYS C C 13 179.11 0.03 . 1 . . . . 28 K C . 15380 2 153 . 1 1 28 28 LYS CA C 13 60.23 0.06 . 1 . . . . 28 K CA . 15380 2 154 . 1 1 28 28 LYS CB C 13 32.76 0.05 . 1 . . . . 28 K CB . 15380 2 155 . 1 1 28 28 LYS CD C 13 29.99 0.05 . 1 . . . . 28 K CD . 15380 2 156 . 1 1 28 28 LYS CE C 13 42.36 0.03 . 1 . . . . 28 K CE . 15380 2 157 . 1 1 28 28 LYS CG C 13 26.47 0.08 . 1 . . . . 28 K CG . 15380 2 158 . 1 1 28 28 LYS N N 15 117.06 0.08 . 1 . . . . 28 K N . 15380 2 159 . 1 1 28 28 LYS NZ N 15 33.37 0.03 . 1 . . . . 28 K NZ . 15380 2 160 . 1 1 29 29 VAL C C 13 178.81 0.07 . 1 . . . . 29 V C . 15380 2 161 . 1 1 29 29 VAL CA C 13 66.30 0.05 . 1 . . . . 29 V CA . 15380 2 162 . 1 1 29 29 VAL CB C 13 31.90 0.04 . 1 . . . . 29 V CB . 15380 2 163 . 1 1 29 29 VAL CG1 C 13 22.29 0.05 . 2 . . . . 29 V CG1 . 15380 2 164 . 1 1 29 29 VAL CG2 C 13 21.03 0.05 . 2 . . . . 29 V CG2 . 15380 2 165 . 1 1 29 29 VAL N N 15 118.96 0.07 . 1 . . . . 29 V N . 15380 2 166 . 1 1 30 30 PHE C C 13 179.10 0.08 . 1 . . . . 30 F C . 15380 2 167 . 1 1 30 30 PHE CA C 13 57.47 0.05 . 1 . . . . 30 F CA . 15380 2 168 . 1 1 30 30 PHE CB C 13 37.38 0.04 . 1 . . . . 30 F CB . 15380 2 169 . 1 1 30 30 PHE N N 15 118.44 0.09 . 1 . . . . 30 F N . 15380 2 170 . 1 1 31 31 LYS C C 13 179.64 0.05 . 1 . . . . 31 K C . 15380 2 171 . 1 1 31 31 LYS CA C 13 60.13 0.07 . 1 . . . . 31 K CA . 15380 2 172 . 1 1 31 31 LYS CB C 13 31.69 0.06 . 1 . . . . 31 K CB . 15380 2 173 . 1 1 31 31 LYS CD C 13 29.39 0.08 . 1 . . . . 31 K CD . 15380 2 174 . 1 1 31 31 LYS CE C 13 41.24 0.07 . 1 . . . . 31 K CE . 15380 2 175 . 1 1 31 31 LYS CG C 13 27.17 0.09 . 1 . . . . 31 K CG . 15380 2 176 . 1 1 31 31 LYS N N 15 120.51 0.04 . 1 . . . . 31 K N . 15380 2 177 . 1 1 31 31 LYS NZ N 15 32.33 0.04 . 1 . . . . 31 K NZ . 15380 2 178 . 1 1 32 32 GLN C C 13 177.55 0.06 . 1 . . . . 32 Q C . 15380 2 179 . 1 1 32 32 GLN CA C 13 58.87 0.09 . 1 . . . . 32 Q CA . 15380 2 180 . 1 1 32 32 GLN CB C 13 28.93 0.03 . 1 . . . . 32 Q CB . 15380 2 181 . 1 1 32 32 GLN CD C 13 179.83 0.07 . 1 . . . . 32 Q CD . 15380 2 182 . 1 1 32 32 GLN CG C 13 34.15 0.05 . 1 . . . . 32 Q CG . 15380 2 183 . 1 1 32 32 GLN N N 15 121.00 0.08 . 1 . . . . 32 Q N . 15380 2 184 . 1 1 32 32 GLN NE2 N 15 115.58 0.07 . 1 . . . . 32 Q NE2 . 15380 2 185 . 1 1 33 33 TYR C C 13 178.66 0.04 . 1 . . . . 33 Y C . 15380 2 186 . 1 1 33 33 TYR CA C 13 61.51 0.09 . 1 . . . . 33 Y CA . 15380 2 187 . 1 1 33 33 TYR CB C 13 37.62 0.15 . 1 . . . . 33 Y CB . 15380 2 188 . 1 1 33 33 TYR N N 15 120.70 0.07 . 1 . . . . 33 Y N . 15380 2 189 . 1 1 34 34 ALA C C 13 179.64 0.03 . 1 . . . . 34 A C . 15380 2 190 . 1 1 34 34 ALA CA C 13 56.08 0.07 . 1 . . . . 34 A CA . 15380 2 191 . 1 1 34 34 ALA CB C 13 18.14 0.02 . 1 . . . . 34 A CB . 15380 2 192 . 1 1 34 34 ALA N N 15 122.45 0.03 . 1 . . . . 34 A N . 15380 2 193 . 1 1 35 35 ASN C C 13 179.57 0.08 . 1 . . . . 35 N C . 15380 2 194 . 1 1 35 35 ASN CA C 13 57.04 0.07 . 1 . . . . 35 N CA . 15380 2 195 . 1 1 35 35 ASN CB C 13 39.30 0.08 . 1 . . . . 35 N CB . 15380 2 196 . 1 1 35 35 ASN CG C 13 176.05 0.06 . 1 . . . . 35 N CG . 15380 2 197 . 1 1 35 35 ASN N N 15 118.07 0.03 . 1 . . . . 35 N N . 15380 2 198 . 1 1 35 35 ASN ND2 N 15 113.38 0.06 . 1 . . . . 35 N ND2 . 15380 2 199 . 1 1 36 36 ASP C C 13 176.24 0.07 . 1 . . . . 36 D C . 15380 2 200 . 1 1 36 36 ASP CA C 13 55.94 0.10 . 1 . . . . 36 D CA . 15380 2 201 . 1 1 36 36 ASP CB C 13 38.30 0.07 . 1 . . . . 36 D CB . 15380 2 202 . 1 1 36 36 ASP CG C 13 177.71 0.04 . 1 . . . . 36 D CG . 15380 2 203 . 1 1 36 36 ASP N N 15 121.10 0.08 . 1 . . . . 36 D N . 15380 2 204 . 1 1 37 37 ASN C C 13 174.33 0.04 . 1 . . . . 37 N C . 15380 2 205 . 1 1 37 37 ASN CA C 13 53.53 0.04 . 1 . . . . 37 N CA . 15380 2 206 . 1 1 37 37 ASN CB C 13 40.33 0.06 . 1 . . . . 37 N CB . 15380 2 207 . 1 1 37 37 ASN CG C 13 176.80 0.06 . 1 . . . . 37 N CG . 15380 2 208 . 1 1 37 37 ASN N N 15 114.83 0.05 . 1 . . . . 37 N N . 15380 2 209 . 1 1 37 37 ASN ND2 N 15 114.27 0.04 . 1 . . . . 37 N ND2 . 15380 2 210 . 1 1 38 38 GLY C C 13 174.07 0.09 . 1 . . . . 38 G C . 15380 2 211 . 1 1 38 38 GLY CA C 13 46.90 0.03 . 1 . . . . 38 G CA . 15380 2 212 . 1 1 38 38 GLY N N 15 108.37 0.08 . 1 . . . . 38 G N . 15380 2 213 . 1 1 39 39 VAL C C 13 175.15 0.02 . 1 . . . . 39 V C . 15380 2 214 . 1 1 39 39 VAL CA C 13 61.71 0.07 . 1 . . . . 39 V CA . 15380 2 215 . 1 1 39 39 VAL CB C 13 31.87 0.06 . 1 . . . . 39 V CB . 15380 2 216 . 1 1 39 39 VAL CG1 C 13 21.98 0.04 . 2 . . . . 39 V CG1 . 15380 2 217 . 1 1 39 39 VAL CG2 C 13 21.98 0.04 . 2 . . . . 39 V CG2 . 15380 2 218 . 1 1 39 39 VAL N N 15 121.47 0.07 . 1 . . . . 39 V N . 15380 2 219 . 1 1 40 40 ASP C C 13 175.07 0.06 . 1 . . . . 40 D C . 15380 2 220 . 1 1 40 40 ASP CA C 13 52.77 0.04 . 1 . . . . 40 D CA . 15380 2 221 . 1 1 40 40 ASP CB C 13 41.78 0.09 . 1 . . . . 40 D CB . 15380 2 222 . 1 1 40 40 ASP CG C 13 180.89 0.05 . 1 . . . . 40 D CG . 15380 2 223 . 1 1 40 40 ASP N N 15 130.70 0.07 . 1 . . . . 40 D N . 15380 2 224 . 1 1 41 41 GLY C C 13 172.70 0.05 . 1 . . . . 41 G C . 15380 2 225 . 1 1 41 41 GLY CA C 13 45.14 0.04 . 1 . . . . 41 G CA . 15380 2 226 . 1 1 41 41 GLY N N 15 108.30 0.11 . 1 . . . . 41 G N . 15380 2 227 . 1 1 42 42 GLU C C 13 177.85 0.08 . 1 . . . . 42 E C . 15380 2 228 . 1 1 42 42 GLU CA C 13 55.25 0.05 . 1 . . . . 42 E CA . 15380 2 229 . 1 1 42 42 GLU CB C 13 31.53 0.05 . 1 . . . . 42 E CB . 15380 2 230 . 1 1 42 42 GLU CD C 13 181.95 0.07 . 1 . . . . 42 E CD . 15380 2 231 . 1 1 42 42 GLU CG C 13 36.12 0.11 . 1 . . . . 42 E CG . 15380 2 232 . 1 1 42 42 GLU N N 15 119.03 0.02 . 1 . . . . 42 E N . 15380 2 233 . 1 1 43 43 TRP C C 13 177.32 0.03 . 1 . . . . 43 W C . 15380 2 234 . 1 1 43 43 TRP CA C 13 57.52 0.06 . 1 . . . . 43 W CA . 15380 2 235 . 1 1 43 43 TRP CB C 13 33.74 0.03 . 1 . . . . 43 W CB . 15380 2 236 . 1 1 43 43 TRP N N 15 112.01 0.13 . 1 . . . . 43 W N . 15380 2 237 . 1 1 44 44 THR C C 13 173.93 0.08 . 1 . . . . 44 T C . 15380 2 238 . 1 1 44 44 THR CA C 13 60.89 0.09 . 1 . . . . 44 T CA . 15380 2 239 . 1 1 44 44 THR CB C 13 73.03 0.07 . 1 . . . . 44 T CB . 15380 2 240 . 1 1 44 44 THR CG2 C 13 21.01 0.05 . 1 . . . . 44 T CG2 . 15380 2 241 . 1 1 44 44 THR N N 15 108.98 0.09 . 1 . . . . 44 T N . 15380 2 242 . 1 1 45 45 TYR C C 13 171.89 0.06 . 1 . . . . 45 Y C . 15380 2 243 . 1 1 45 45 TYR CA C 13 57.87 0.07 . 1 . . . . 45 Y CA . 15380 2 244 . 1 1 45 45 TYR CB C 13 42.96 0.08 . 1 . . . . 45 Y CB . 15380 2 245 . 1 1 45 45 TYR N N 15 118.42 0.04 . 1 . . . . 45 Y N . 15380 2 246 . 1 1 46 46 ASP C C 13 176.26 0.08 . 1 . . . . 46 D C . 15380 2 247 . 1 1 46 46 ASP CA C 13 50.84 0.05 . 1 . . . . 46 D CA . 15380 2 248 . 1 1 46 46 ASP CB C 13 42.63 0.12 . 1 . . . . 46 D CB . 15380 2 249 . 1 1 46 46 ASP CG C 13 180.12 0.08 . 1 . . . . 46 D CG . 15380 2 250 . 1 1 46 46 ASP N N 15 126.05 0.03 . 1 . . . . 46 D N . 15380 2 251 . 1 1 47 47 ASP C C 13 177.41 0.07 . 1 . . . . 47 D C . 15380 2 252 . 1 1 47 47 ASP CA C 13 54.83 0.06 . 1 . . . . 47 D CA . 15380 2 253 . 1 1 47 47 ASP CB C 13 43.11 0.04 . 1 . . . . 47 D CB . 15380 2 254 . 1 1 47 47 ASP CG C 13 176.63 0.06 . 1 . . . . 47 D CG . 15380 2 255 . 1 1 47 47 ASP N N 15 123.42 0.10 . 1 . . . . 47 D N . 15380 2 256 . 1 1 48 48 ALA C C 13 179.63 0.04 . 1 . . . . 48 A C . 15380 2 257 . 1 1 48 48 ALA CA C 13 54.13 0.06 . 1 . . . . 48 A CA . 15380 2 258 . 1 1 48 48 ALA CB C 13 18.99 0.04 . 1 . . . . 48 A CB . 15380 2 259 . 1 1 48 48 ALA N N 15 118.77 0.01 . 1 . . . . 48 A N . 15380 2 260 . 1 1 49 49 THR C C 13 175.70 0.09 . 1 . . . . 49 T C . 15380 2 261 . 1 1 49 49 THR CA C 13 60.22 0.09 . 1 . . . . 49 T CA . 15380 2 262 . 1 1 49 49 THR CB C 13 69.97 0.07 . 1 . . . . 49 T CB . 15380 2 263 . 1 1 49 49 THR CG2 C 13 21.67 0.02 . 1 . . . . 49 T CG2 . 15380 2 264 . 1 1 49 49 THR N N 15 103.68 0.10 . 1 . . . . 49 T N . 15380 2 265 . 1 1 50 50 LYS C C 13 175.47 0.10 . 1 . . . . 50 K C . 15380 2 266 . 1 1 50 50 LYS CA C 13 55.63 0.09 . 1 . . . . 50 K CA . 15380 2 267 . 1 1 50 50 LYS CB C 13 28.10 0.12 . 1 . . . . 50 K CB . 15380 2 268 . 1 1 50 50 LYS CD C 13 28.22 0.08 . 1 . . . . 50 K CD . 15380 2 269 . 1 1 50 50 LYS CE C 13 43.38 0.06 . 1 . . . . 50 K CE . 15380 2 270 . 1 1 50 50 LYS CG C 13 24.43 0.04 . 1 . . . . 50 K CG . 15380 2 271 . 1 1 50 50 LYS N N 15 119.88 0.03 . 1 . . . . 50 K N . 15380 2 272 . 1 1 50 50 LYS NZ N 15 34.36 0.08 . 1 . . . . 50 K NZ . 15380 2 273 . 1 1 51 51 THR C C 13 174.42 0.06 . 1 . . . . 51 T C . 15380 2 274 . 1 1 51 51 THR CA C 13 62.45 0.05 . 1 . . . . 51 T CA . 15380 2 275 . 1 1 51 51 THR CB C 13 71.67 0.04 . 1 . . . . 51 T CB . 15380 2 276 . 1 1 51 51 THR CG2 C 13 21.32 0.05 . 1 . . . . 51 T CG2 . 15380 2 277 . 1 1 51 51 THR N N 15 111.87 0.08 . 1 . . . . 51 T N . 15380 2 278 . 1 1 52 52 PHE C C 13 175.79 0.06 . 1 . . . . 52 F C . 15380 2 279 . 1 1 52 52 PHE CA C 13 56.59 0.08 . 1 . . . . 52 F CA . 15380 2 280 . 1 1 52 52 PHE CB C 13 43.30 0.13 . 1 . . . . 52 F CB . 15380 2 281 . 1 1 52 52 PHE N N 15 129.94 0.08 . 1 . . . . 52 F N . 15380 2 282 . 1 1 53 53 THR C C 13 172.26 0.04 . 1 . . . . 53 T C . 15380 2 283 . 1 1 53 53 THR CA C 13 60.25 0.11 . 1 . . . . 53 T CA . 15380 2 284 . 1 1 53 53 THR CB C 13 71.88 0.08 . 1 . . . . 53 T CB . 15380 2 285 . 1 1 53 53 THR CG2 C 13 21.17 0.10 . 1 . . . . 53 T CG2 . 15380 2 286 . 1 1 53 53 THR N N 15 111.87 0.04 . 1 . . . . 53 T N . 15380 2 287 . 1 1 54 54 VAL C C 13 172.60 0.05 . 1 . . . . 54 V C . 15380 2 288 . 1 1 54 54 VAL CA C 13 58.46 0.05 . 1 . . . . 54 V CA . 15380 2 289 . 1 1 54 54 VAL CB C 13 32.69 0.05 . 1 . . . . 54 V CB . 15380 2 290 . 1 1 54 54 VAL CG1 C 13 21.84 0.03 . 2 . . . . 54 V CG1 . 15380 2 291 . 1 1 54 54 VAL CG2 C 13 19.69 0.03 . 2 . . . . 54 V CG2 . 15380 2 292 . 1 1 54 54 VAL N N 15 118.00 0.06 . 1 . . . . 54 V N . 15380 2 293 . 1 1 55 55 THR C C 13 174.23 0.07 . 1 . . . . 55 T C . 15380 2 294 . 1 1 55 55 THR CA C 13 61.27 0.09 . 1 . . . . 55 T CA . 15380 2 295 . 1 1 55 55 THR CB C 13 72.02 0.05 . 1 . . . . 55 T CB . 15380 2 296 . 1 1 55 55 THR CG2 C 13 21.45 0.06 . 1 . . . . 55 T CG2 . 15380 2 297 . 1 1 55 55 THR N N 15 123.84 0.03 . 1 . . . . 55 T N . 15380 2 298 . 1 1 56 56 GLU C C 13 180.63 0.02 . 1 . . . . 56 E C . 15380 2 299 . 1 1 56 56 GLU CA C 13 57.62 0.06 . 1 . . . . 56 E CA . 15380 2 300 . 1 1 56 56 GLU CB C 13 33.17 0.06 . 1 . . . . 56 E CB . 15380 2 301 . 1 1 56 56 GLU CD C 13 183.22 0.02 . 1 . . . . 56 E CD . 15380 2 302 . 1 1 56 56 GLU CG C 13 38.72 0.05 . 1 . . . . 56 E CG . 15380 2 303 . 1 1 56 56 GLU N N 15 130.79 0.10 . 1 . . . . 56 E N . 15380 2 stop_ save_