data_27990 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27990 _Entry.Title ; 1H, 13C and 15N assignments of apo ARR_CleD. ARR_CleD is an arginine rich peptide that binds the second messenger c-di-GMP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-07-30 _Entry.Accession_date 2019-07-30 _Entry.Last_release_date 2019-07-30 _Entry.Original_release_date 2019-07-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Judith Habazettl . . . . 27990 2 Chee-Seng Hee . . . . 27990 3 Christoph Schmutz . . . . 27990 4 Tilman Schirmer . . . . 27990 5 Urs Jenal . . . . 27990 6 Stephan Grzesiek . . . . 27990 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27990 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 93 27990 '15N chemical shifts' 31 27990 '1H chemical shifts' 137 27990 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 . . 2020-09-21 . original BMRB . 27990 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 27990 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32611811 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Intercepting second-messenger signaling by rationally designed peptides sequestering c-di-GMP ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 117 _Citation.Journal_issue 29 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 17211 _Citation.Page_last 17220 _Citation.Year 2020 _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 Chee-Seng Hee C. S. . . 27990 1 2 Judith Habazettl J. . . . 27990 1 3 Christoph Schmutz C. . . . 27990 1 4 Tilman Schirmer T. . . . 27990 1 5 Urs Jenal U. . . . 27990 1 6 Stephan Grzesiek S. . . . 27990 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID biofilm 27990 1 c-di-GMP 27990 1 dynamics 27990 1 'solution structure' 27990 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27990 _Assembly.ID 1 _Assembly.Name ARR_CleD _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 4164.66 _Assembly.Enzyme_commission_number . _Assembly.Details 'Arr_CleD is unfolded in the apo form.It binds the second messenger c-di-GMP' _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 ARR_CleD 1 $protein_ARR_CleD A . yes unfolded no no . . . 27990 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_protein_ARR_CleD _Entity.Sf_category entity _Entity.Sf_framecode protein_ARR_CleD _Entity.Entry_ID 27990 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name protein_ARR_CleD _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 ; SKPREWVEAVAYVGPDRRRF NSADYKGPRKRKADAS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'ARR_CleD is the arginine rich region of CleD, ranging from Lys140 to Ser174.' _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 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment ; Arginine rich region of CleD, ARR_CleD K140-S174 ; _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_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 . yes EMBL UPI000D504D6D . 'Two component receiver protein CleD' . . . . . . . . . . . . . . 27990 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'phosphorelay signal transduction system' 27990 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 1 139 SER . 27990 1 2 140 LYS . 27990 1 3 141 PRO . 27990 1 4 142 ARG . 27990 1 5 143 GLU . 27990 1 6 144 TRP . 27990 1 7 145 VAL . 27990 1 8 146 GLU . 27990 1 9 147 ALA . 27990 1 10 148 VAL . 27990 1 11 149 ALA . 27990 1 12 150 TYR . 27990 1 13 151 VAL . 27990 1 14 152 GLY . 27990 1 15 153 PRO . 27990 1 16 154 ASP . 27990 1 17 155 ARG . 27990 1 18 156 ARG . 27990 1 19 157 ARG . 27990 1 20 158 PHE . 27990 1 21 159 ASN . 27990 1 22 160 SER . 27990 1 23 161 ALA . 27990 1 24 162 ASP . 27990 1 25 163 TYR . 27990 1 26 164 LYS . 27990 1 27 165 GLY . 27990 1 28 166 PRO . 27990 1 29 167 ARG . 27990 1 30 168 LYS . 27990 1 31 169 ARG . 27990 1 32 170 LYS . 27990 1 33 171 ALA . 27990 1 34 172 ASP . 27990 1 35 173 ALA . 27990 1 36 174 SER . 27990 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 . SER 1 1 27990 1 . LYS 2 2 27990 1 . PRO 3 3 27990 1 . ARG 4 4 27990 1 . GLU 5 5 27990 1 . TRP 6 6 27990 1 . VAL 7 7 27990 1 . GLU 8 8 27990 1 . ALA 9 9 27990 1 . VAL 10 10 27990 1 . ALA 11 11 27990 1 . TYR 12 12 27990 1 . VAL 13 13 27990 1 . GLY 14 14 27990 1 . PRO 15 15 27990 1 . ASP 16 16 27990 1 . ARG 17 17 27990 1 . ARG 18 18 27990 1 . ARG 19 19 27990 1 . PHE 20 20 27990 1 . ASN 21 21 27990 1 . SER 22 22 27990 1 . ALA 23 23 27990 1 . ASP 24 24 27990 1 . TYR 25 25 27990 1 . LYS 26 26 27990 1 . GLY 27 27 27990 1 . PRO 28 28 27990 1 . ARG 29 29 27990 1 . LYS 30 30 27990 1 . ARG 31 31 27990 1 . LYS 32 32 27990 1 . ALA 33 33 27990 1 . ASP 34 34 27990 1 . ALA 35 35 27990 1 . SER 36 36 27990 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 27990 _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 $protein_ARR_CleD . 565050 organism . 'Caulobacter crescentus' . . . Bacteria . Caulobacter crescentus NA1000 . . . . . . . . . . CC_3100 'ARR_CleD is the arginine rich region of CleD.' 27990 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 27990 _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 $protein_ARR_CleD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . pET28a-His-SUMO-ARR_CleD . . . 27990 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27990 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'protein ARS3100' '[U-99% 15N]' . . 1 $protein_ARR_CleD . . 1 . . mM . . . . 27990 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27990 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27990 1 4 'magnesium chloride' 'natural abundance' . . . . . . 2 . . mM . . . . 27990 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 27990 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27990 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'protein ARS3100' '[U-99% 13C; U-99% 15N]' . . 1 $protein_ARR_CleD . . 0.9 . . mM . . . . 27990 2 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27990 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27990 2 4 'magnesium chloride' 'natural abundance' . . . . . . 2 . . mM . . . . 27990 2 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 27990 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 27990 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.226 . M 27990 1 pH 6.5 . pH 27990 1 pressure 1 . atm 27990 1 temperature 298 . K 27990 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27990 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 27990 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27990 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27990 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27990 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 27990 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27990 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details Assignment loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27990 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27990 3 . 'chemical shift calculation' 27990 3 . 'peak picking' 27990 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_nmr600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode nmr600 _NMR_spectrometer.Entry_ID 27990 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_nmr600m _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode nmr600m _NMR_spectrometer.Entry_ID 27990 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27990 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 nmr600 Bruker AMX . 600 . . . 27990 1 2 nmr600m Bruker Avance . 600 . . . 27990 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 27990 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $nmr600 . . . . . . . . . . . . . . . . 27990 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $nmr600 . . . . . . . . . . . . . . . . 27990 1 3 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $nmr600m . . . . . . . . . . . . . . . . 27990 1 4 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $nmr600m . . . . . . . . . . . . . . . . 27990 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $nmr600m . . . . . . . . . . . . . . . . 27990 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $nmr600 . . . . . . . . . . . . . . . . 27990 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 27990 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 water protons . . . . ppm 4.7729 internal indirect 0.251449530 . . . . . 27990 1 H 1 water protons . . . . ppm 4.7729 internal direct 1 . . . . . 27990 1 N 15 water protons . . . . ppm 4.7729 internal indirect 0.101329118 . . . . . 27990 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 27990 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 1H-15N HSQC' . . . 27990 1 2 '3D 1H-15N NOESY' . . . 27990 1 3 '3D HNCA' . . . 27990 1 4 '3D HNCO' . . . 27990 1 5 '3D CBCA(CO)NH' . . . 27990 1 6 '2D 1H-1H NOESY' . . . 27990 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 4 4 ARG C C 13 176.454 0.000 . 1 . 1 . . . 142 ARG C . 27990 1 2 . 1 . 1 4 4 ARG CA C 13 56.650 0.007 . 1 . 2 . . . 142 ARG CA . 27990 1 3 . 1 . 1 4 4 ARG CB C 13 30.553 0.000 . 1 . 1 . . . 142 ARG CB . 27990 1 4 . 1 . 1 5 5 GLU H H 1 8.474 0.004 . 1 . 11 . . . 143 GLU H . 27990 1 5 . 1 . 1 5 5 GLU HA H 1 4.250 0.001 . 1 . 6 . . . 143 GLU HA . 27990 1 6 . 1 . 1 5 5 GLU HB2 H 1 1.873 0.003 . 2 . 4 . . . 143 GLU HB2 . 27990 1 7 . 1 . 1 5 5 GLU HB3 H 1 1.981 0.002 . 2 . 4 . . . 143 GLU HB3 . 27990 1 8 . 1 . 1 5 5 GLU HG3 H 1 2.196 0.002 . 2 . 3 . . . 143 GLU HG3 . 27990 1 9 . 1 . 1 5 5 GLU C C 13 176.000 0.000 . 1 . 1 . . . 143 GLU C . 27990 1 10 . 1 . 1 5 5 GLU CA C 13 56.661 0.004 . 1 . 3 . . . 143 GLU CA . 27990 1 11 . 1 . 1 5 5 GLU CB C 13 30.209 0.000 . 1 . 1 . . . 143 GLU CB . 27990 1 12 . 1 . 1 5 5 GLU N N 15 121.302 0.046 . 1 . 7 . . . 143 GLU N . 27990 1 13 . 1 . 1 6 6 TRP H H 1 8.155 0.003 . 1 . 18 . . . 144 TRP H . 27990 1 14 . 1 . 1 6 6 TRP HA H 1 4.626 0.002 . 1 . 9 . . . 144 TRP HA . 27990 1 15 . 1 . 1 6 6 TRP HB2 H 1 3.209 0.005 . 2 . 6 . . . 144 TRP HB2 . 27990 1 16 . 1 . 1 6 6 TRP HB3 H 1 3.239 0.007 . 2 . 7 . . . 144 TRP HB3 . 27990 1 17 . 1 . 1 6 6 TRP HD1 H 1 7.173 0.002 . 1 . 11 . . . 144 TRP HD1 . 27990 1 18 . 1 . 1 6 6 TRP HE1 H 1 10.137 0.003 . 1 . 13 . . . 144 TRP HE1 . 27990 1 19 . 1 . 1 6 6 TRP HE3 H 1 7.567 0.007 . 1 . 8 . . . 144 TRP HE3 . 27990 1 20 . 1 . 1 6 6 TRP HZ2 H 1 7.468 0.005 . 1 . 5 . . . 144 TRP HZ2 . 27990 1 21 . 1 . 1 6 6 TRP HZ3 H 1 7.117 0.001 . 1 . 3 . . . 144 TRP HZ3 . 27990 1 22 . 1 . 1 6 6 TRP HH2 H 1 7.207 0.002 . 1 . 3 . . . 144 TRP HH2 . 27990 1 23 . 1 . 1 6 6 TRP C C 13 175.737 0.000 . 1 . 1 . . . 144 TRP C . 27990 1 24 . 1 . 1 6 6 TRP CA C 13 57.533 0.008 . 1 . 3 . . . 144 TRP CA . 27990 1 25 . 1 . 1 6 6 TRP CB C 13 29.720 0.000 . 1 . 1 . . . 144 TRP CB . 27990 1 26 . 1 . 1 6 6 TRP N N 15 122.411 0.020 . 1 . 11 . . . 144 TRP N . 27990 1 27 . 1 . 1 6 6 TRP NE1 N 15 129.537 0.013 . 1 . 5 . . . 144 TRP NE1 . 27990 1 28 . 1 . 1 7 7 VAL H H 1 7.736 0.004 . 1 . 22 . . . 145 VAL H . 27990 1 29 . 1 . 1 7 7 VAL HA H 1 3.954 0.001 . 1 . 6 . . . 145 VAL HA . 27990 1 30 . 1 . 1 7 7 VAL HB H 1 1.903 0.003 . 1 . 5 . . . 145 VAL HB . 27990 1 31 . 1 . 1 7 7 VAL HG11 H 1 0.810 0.004 . 2 . 10 . . . 145 VAL HG11 . 27990 1 32 . 1 . 1 7 7 VAL HG12 H 1 0.810 0.004 . 2 . 10 . . . 145 VAL HG12 . 27990 1 33 . 1 . 1 7 7 VAL HG13 H 1 0.810 0.004 . 2 . 10 . . . 145 VAL HG13 . 27990 1 34 . 1 . 1 7 7 VAL HG21 H 1 0.810 0.004 . 2 . 10 . . . 145 VAL HG21 . 27990 1 35 . 1 . 1 7 7 VAL HG22 H 1 0.810 0.004 . 2 . 10 . . . 145 VAL HG22 . 27990 1 36 . 1 . 1 7 7 VAL HG23 H 1 0.810 0.004 . 2 . 10 . . . 145 VAL HG23 . 27990 1 37 . 1 . 1 7 7 VAL C C 13 175.384 0.000 . 1 . 1 . . . 145 VAL C . 27990 1 38 . 1 . 1 7 7 VAL CA C 13 61.936 0.007 . 1 . 3 . . . 145 VAL CA . 27990 1 39 . 1 . 1 7 7 VAL CB C 13 33.235 0.000 . 1 . 1 . . . 145 VAL CB . 27990 1 40 . 1 . 1 7 7 VAL N N 15 122.606 0.034 . 1 . 11 . . . 145 VAL N . 27990 1 41 . 1 . 1 8 8 GLU H H 1 8.202 0.003 . 1 . 19 . . . 146 GLU H . 27990 1 42 . 1 . 1 8 8 GLU HA H 1 4.062 0.008 . 1 . 9 . . . 146 GLU HA . 27990 1 43 . 1 . 1 8 8 GLU HB2 H 1 1.855 0.002 . 2 . 5 . . . 146 GLU HB2 . 27990 1 44 . 1 . 1 8 8 GLU HB3 H 1 1.973 0.001 . 2 . 5 . . . 146 GLU HB3 . 27990 1 45 . 1 . 1 8 8 GLU HG3 H 1 2.242 0.002 . 2 . 5 . . . 146 GLU HG3 . 27990 1 46 . 1 . 1 8 8 GLU C C 13 176.052 0.000 . 1 . 1 . . . 146 GLU C . 27990 1 47 . 1 . 1 8 8 GLU CA C 13 56.521 0.007 . 1 . 3 . . . 146 GLU CA . 27990 1 48 . 1 . 1 8 8 GLU CB C 13 30.325 0.000 . 1 . 1 . . . 146 GLU CB . 27990 1 49 . 1 . 1 8 8 GLU N N 15 124.448 0.025 . 1 . 11 . . . 146 GLU N . 27990 1 50 . 1 . 1 9 9 ALA H H 1 8.235 0.004 . 1 . 15 . . . 147 ALA H . 27990 1 51 . 1 . 1 9 9 ALA HA H 1 4.258 0.003 . 1 . 6 . . . 147 ALA HA . 27990 1 52 . 1 . 1 9 9 ALA HB1 H 1 1.345 0.006 . 2 . 8 . . . 147 ALA HB1 . 27990 1 53 . 1 . 1 9 9 ALA HB2 H 1 1.345 0.006 . 2 . 8 . . . 147 ALA HB2 . 27990 1 54 . 1 . 1 9 9 ALA HB3 H 1 1.345 0.006 . 2 . 8 . . . 147 ALA HB3 . 27990 1 55 . 1 . 1 9 9 ALA C C 13 177.613 0.000 . 1 . 1 . . . 147 ALA C . 27990 1 56 . 1 . 1 9 9 ALA CA C 13 52.551 0.006 . 1 . 3 . . . 147 ALA CA . 27990 1 57 . 1 . 1 9 9 ALA CB C 13 19.264 0.000 . 1 . 1 . . . 147 ALA CB . 27990 1 58 . 1 . 1 9 9 ALA N N 15 125.590 0.025 . 1 . 11 . . . 147 ALA N . 27990 1 59 . 1 . 1 10 10 VAL H H 1 7.984 0.002 . 1 . 17 . . . 148 VAL H . 27990 1 60 . 1 . 1 10 10 VAL HA H 1 4.027 0.002 . 1 . 7 . . . 148 VAL HA . 27990 1 61 . 1 . 1 10 10 VAL HB H 1 1.990 0.002 . 1 . 6 . . . 148 VAL HB . 27990 1 62 . 1 . 1 10 10 VAL HG11 H 1 0.862 0.006 . 2 . 9 . . . 148 VAL HG11 . 27990 1 63 . 1 . 1 10 10 VAL HG12 H 1 0.862 0.006 . 2 . 9 . . . 148 VAL HG12 . 27990 1 64 . 1 . 1 10 10 VAL HG13 H 1 0.862 0.006 . 2 . 9 . . . 148 VAL HG13 . 27990 1 65 . 1 . 1 10 10 VAL HG21 H 1 0.862 0.006 . 2 . 9 . . . 148 VAL HG21 . 27990 1 66 . 1 . 1 10 10 VAL HG22 H 1 0.862 0.006 . 2 . 9 . . . 148 VAL HG22 . 27990 1 67 . 1 . 1 10 10 VAL HG23 H 1 0.862 0.006 . 2 . 9 . . . 148 VAL HG23 . 27990 1 68 . 1 . 1 10 10 VAL C C 13 175.726 0.000 . 1 . 1 . . . 148 VAL C . 27990 1 69 . 1 . 1 10 10 VAL CA C 13 62.167 0.011 . 1 . 3 . . . 148 VAL CA . 27990 1 70 . 1 . 1 10 10 VAL CB C 13 32.829 0.000 . 1 . 1 . . . 148 VAL CB . 27990 1 71 . 1 . 1 10 10 VAL N N 15 119.244 0.022 . 1 . 11 . . . 148 VAL N . 27990 1 72 . 1 . 1 11 11 ALA H H 1 8.220 0.003 . 1 . 16 . . . 149 ALA H . 27990 1 73 . 1 . 1 11 11 ALA HA H 1 4.281 0.002 . 1 . 5 . . . 149 ALA HA . 27990 1 74 . 1 . 1 11 11 ALA HB1 H 1 1.296 0.006 . 2 . 8 . . . 149 ALA HB1 . 27990 1 75 . 1 . 1 11 11 ALA HB2 H 1 1.296 0.006 . 2 . 8 . . . 149 ALA HB2 . 27990 1 76 . 1 . 1 11 11 ALA HB3 H 1 1.296 0.006 . 2 . 8 . . . 149 ALA HB3 . 27990 1 77 . 1 . 1 11 11 ALA C C 13 177.000 0.000 . 1 . 1 . . . 149 ALA C . 27990 1 78 . 1 . 1 11 11 ALA CA C 13 52.243 0.009 . 1 . 3 . . . 149 ALA CA . 27990 1 79 . 1 . 1 11 11 ALA CB C 13 19.365 0.000 . 1 . 1 . . . 149 ALA CB . 27990 1 80 . 1 . 1 11 11 ALA N N 15 127.300 0.032 . 1 . 11 . . . 149 ALA N . 27990 1 81 . 1 . 1 12 12 TYR H H 1 8.141 0.003 . 1 . 9 . . . 150 TYR H . 27990 1 82 . 1 . 1 12 12 TYR C C 13 175.370 0.000 . 1 . 1 . . . 150 TYR C . 27990 1 83 . 1 . 1 12 12 TYR CA C 13 58.220 0.006 . 1 . 3 . . . 150 TYR CA . 27990 1 84 . 1 . 1 12 12 TYR CB C 13 39.082 0.000 . 1 . 1 . . . 150 TYR CB . 27990 1 85 . 1 . 1 12 12 TYR N N 15 120.735 0.035 . 1 . 9 . . . 150 TYR N . 27990 1 86 . 1 . 1 13 13 VAL H H 1 7.938 0.003 . 1 . 21 . . . 151 VAL H . 27990 1 87 . 1 . 1 13 13 VAL HA H 1 4.091 0.002 . 1 . 6 . . . 151 VAL HA . 27990 1 88 . 1 . 1 13 13 VAL HB H 1 1.967 0.002 . 1 . 6 . . . 151 VAL HB . 27990 1 89 . 1 . 1 13 13 VAL HG11 H 1 0.829 0.008 . 2 . 9 . . . 151 VAL HG11 . 27990 1 90 . 1 . 1 13 13 VAL HG12 H 1 0.829 0.008 . 2 . 9 . . . 151 VAL HG12 . 27990 1 91 . 1 . 1 13 13 VAL HG13 H 1 0.829 0.008 . 2 . 9 . . . 151 VAL HG13 . 27990 1 92 . 1 . 1 13 13 VAL HG21 H 1 0.829 0.008 . 2 . 9 . . . 151 VAL HG21 . 27990 1 93 . 1 . 1 13 13 VAL HG22 H 1 0.829 0.008 . 2 . 9 . . . 151 VAL HG22 . 27990 1 94 . 1 . 1 13 13 VAL HG23 H 1 0.829 0.008 . 2 . 9 . . . 151 VAL HG23 . 27990 1 95 . 1 . 1 13 13 VAL C C 13 175.473 0.000 . 1 . 1 . . . 151 VAL C . 27990 1 96 . 1 . 1 13 13 VAL CA C 13 61.572 0.008 . 1 . 3 . . . 151 VAL CA . 27990 1 97 . 1 . 1 13 13 VAL CB C 13 33.169 0.000 . 1 . 1 . . . 151 VAL CB . 27990 1 98 . 1 . 1 13 13 VAL N N 15 123.776 0.031 . 1 . 13 . . . 151 VAL N . 27990 1 99 . 1 . 1 14 14 GLY H H 1 7.731 0.004 . 1 . 16 . . . 152 GLY H . 27990 1 100 . 1 . 1 14 14 GLY HA2 H 1 3.956 0.002 . 2 . 7 . . . 152 GLY HA2 . 27990 1 101 . 1 . 1 14 14 GLY HA3 H 1 3.999 0.001 . 2 . 6 . . . 152 GLY HA3 . 27990 1 102 . 1 . 1 14 14 GLY CA C 13 44.682 0.000 . 1 . 1 . . . 152 GLY CA . 27990 1 103 . 1 . 1 14 14 GLY N N 15 112.062 0.033 . 1 . 9 . . . 152 GLY N . 27990 1 104 . 1 . 1 15 15 PRO HA H 1 4.401 0.002 . 1 . 5 . . . 153 PRO HA . 27990 1 105 . 1 . 1 15 15 PRO HB3 H 1 2.272 0.001 . 2 . 4 . . . 153 PRO HB3 . 27990 1 106 . 1 . 1 15 15 PRO HG2 H 1 1.921 0.001 . 2 . 3 . . . 153 PRO HG2 . 27990 1 107 . 1 . 1 15 15 PRO HG3 H 1 2.014 0.001 . 2 . 3 . . . 153 PRO HG3 . 27990 1 108 . 1 . 1 15 15 PRO HD2 H 1 3.602 0.002 . 2 . 8 . . . 153 PRO HD2 . 27990 1 109 . 1 . 1 15 15 PRO HD3 H 1 3.667 0.004 . 2 . 7 . . . 153 PRO HD3 . 27990 1 110 . 1 . 1 15 15 PRO C C 13 177.008 0.000 . 1 . 1 . . . 153 PRO C . 27990 1 111 . 1 . 1 15 15 PRO CA C 13 63.465 0.002 . 1 . 2 . . . 153 PRO CA . 27990 1 112 . 1 . 1 15 15 PRO CB C 13 32.222 0.000 . 1 . 1 . . . 153 PRO CB . 27990 1 113 . 1 . 1 16 16 ASP H H 1 8.445 0.002 . 1 . 16 . . . 154 ASP H . 27990 1 114 . 1 . 1 16 16 ASP HA H 1 4.538 0.002 . 1 . 6 . . . 154 ASP HA . 27990 1 115 . 1 . 1 16 16 ASP HB2 H 1 2.650 0.002 . 2 . 3 . . . 154 ASP HB2 . 27990 1 116 . 1 . 1 16 16 ASP HB3 H 1 2.724 0.002 . 2 . 3 . . . 154 ASP HB3 . 27990 1 117 . 1 . 1 16 16 ASP C C 13 176.600 0.000 . 1 . 1 . . . 154 ASP C . 27990 1 118 . 1 . 1 16 16 ASP CA C 13 54.475 0.018 . 1 . 3 . . . 154 ASP CA . 27990 1 119 . 1 . 1 16 16 ASP CB C 13 40.894 0.000 . 1 . 1 . . . 154 ASP CB . 27990 1 120 . 1 . 1 16 16 ASP N N 15 119.855 0.049 . 1 . 11 . . . 154 ASP N . 27990 1 121 . 1 . 1 17 17 ARG H H 1 8.254 0.011 . 1 . 13 . . . 155 ARG H . 27990 1 122 . 1 . 1 17 17 ARG HA H 1 4.184 0.002 . 1 . 9 . . . 155 ARG HA . 27990 1 123 . 1 . 1 17 17 ARG HB2 H 1 1.733 0.007 . 2 . 4 . . . 155 ARG HB2 . 27990 1 124 . 1 . 1 17 17 ARG HB3 H 1 1.872 0.006 . 2 . 3 . . . 155 ARG HB3 . 27990 1 125 . 1 . 1 17 17 ARG HG3 H 1 1.566 0.005 . 2 . 4 . . . 155 ARG HG3 . 27990 1 126 . 1 . 1 17 17 ARG HD3 H 1 3.103 0.001 . 2 . 4 . . . 155 ARG HD3 . 27990 1 127 . 1 . 1 17 17 ARG C C 13 176.552 0.000 . 1 . 1 . . . 155 ARG C . 27990 1 128 . 1 . 1 17 17 ARG CA C 13 56.385 0.015 . 1 . 3 . . . 155 ARG CA . 27990 1 129 . 1 . 1 17 17 ARG CB C 13 30.197 0.000 . 1 . 1 . . . 155 ARG CB . 27990 1 130 . 1 . 1 17 17 ARG N N 15 122.103 0.021 . 1 . 10 . . . 155 ARG N . 27990 1 131 . 1 . 1 18 18 ARG H H 1 8.195 0.002 . 1 . 12 . . . 156 ARG H . 27990 1 132 . 1 . 1 18 18 ARG HA H 1 4.178 0.001 . 1 . 3 . . . 156 ARG HA . 27990 1 133 . 1 . 1 18 18 ARG HB2 H 1 1.727 0.005 . 2 . 3 . . . 156 ARG HB2 . 27990 1 134 . 1 . 1 18 18 ARG HG2 H 1 1.585 0.002 . 2 . 5 . . . 156 ARG HG2 . 27990 1 135 . 1 . 1 18 18 ARG HD3 H 1 3.107 0.001 . 2 . 2 . . . 156 ARG HD3 . 27990 1 136 . 1 . 1 18 18 ARG C C 13 176.571 0.000 . 1 . 1 . . . 156 ARG C . 27990 1 137 . 1 . 1 18 18 ARG CA C 13 56.817 0.029 . 1 . 3 . . . 156 ARG CA . 27990 1 138 . 1 . 1 18 18 ARG CB C 13 30.428 0.000 . 1 . 1 . . . 156 ARG CB . 27990 1 139 . 1 . 1 18 18 ARG N N 15 120.792 0.026 . 1 . 9 . . . 156 ARG N . 27990 1 140 . 1 . 1 19 19 ARG H H 1 8.104 0.002 . 1 . 8 . . . 157 ARG H . 27990 1 141 . 1 . 1 19 19 ARG HA H 1 4.298 0.005 . 1 . 7 . . . 157 ARG HA . 27990 1 142 . 1 . 1 19 19 ARG HB2 H 1 1.732 0.007 . 2 . 2 . . . 157 ARG HB2 . 27990 1 143 . 1 . 1 19 19 ARG HB3 H 1 1.805 0.005 . 2 . 2 . . . 157 ARG HB3 . 27990 1 144 . 1 . 1 19 19 ARG HG2 H 1 1.540 0.082 . 2 . 3 . . . 157 ARG HG2 . 27990 1 145 . 1 . 1 19 19 ARG HD3 H 1 3.154 0.002 . 2 . 4 . . . 157 ARG HD3 . 27990 1 146 . 1 . 1 19 19 ARG C C 13 176.076 0.000 . 1 . 1 . . . 157 ARG C . 27990 1 147 . 1 . 1 19 19 ARG CA C 13 56.174 0.016 . 1 . 2 . . . 157 ARG CA . 27990 1 148 . 1 . 1 19 19 ARG CB C 13 30.659 0.000 . 1 . 1 . . . 157 ARG CB . 27990 1 149 . 1 . 1 19 19 ARG N N 15 120.693 0.042 . 1 . 7 . . . 157 ARG N . 27990 1 150 . 1 . 1 20 20 PHE H H 1 8.130 0.011 . 1 . 15 . . . 158 PHE H . 27990 1 151 . 1 . 1 20 20 PHE HA H 1 4.508 0.011 . 1 . 13 . . . 158 PHE HA . 27990 1 152 . 1 . 1 20 20 PHE HB2 H 1 2.891 0.033 . 2 . 12 . . . 158 PHE HB2 . 27990 1 153 . 1 . 1 20 20 PHE HB3 H 1 2.991 0.060 . 2 . 13 . . . 158 PHE HB3 . 27990 1 154 . 1 . 1 20 20 PHE HD1 H 1 7.17 0.064 . 3 . 18 . . . 158 PHE HD1 . 27990 1 155 . 1 . 1 20 20 PHE HD2 H 1 7.17 0.064 . 3 . 18 . . . 158 PHE HD2 . 27990 1 156 . 1 . 1 20 20 PHE HE1 H 1 7.274 0.025 . 3 . 13 . . . 158 PHE HE1 . 27990 1 157 . 1 . 1 20 20 PHE HE2 H 1 7.274 0.025 . 3 . 13 . . . 158 PHE HE2 . 27990 1 158 . 1 . 1 20 20 PHE HZ H 1 7.225 0.005 . 1 . 2 . . . 158 PHE HZ . 27990 1 159 . 1 . 1 20 20 PHE C C 13 175.329 0.000 . 1 . 1 . . . 158 PHE C . 27990 1 160 . 1 . 1 20 20 PHE CA C 13 57.696 0.012 . 1 . 3 . . . 158 PHE CA . 27990 1 161 . 1 . 1 20 20 PHE CB C 13 39.580 0.000 . 1 . 1 . . . 158 PHE CB . 27990 1 162 . 1 . 1 20 20 PHE N N 15 120.739 0.022 . 1 . 9 . . . 158 PHE N . 27990 1 163 . 1 . 1 21 21 ASN H H 1 8.338 0.002 . 1 . 7 . . . 159 ASN H . 27990 1 164 . 1 . 1 21 21 ASN HA H 1 4.697 0.001 . 1 . 2 . . . 159 ASN HA . 27990 1 165 . 1 . 1 21 21 ASN C C 13 175.191 0.000 . 1 . 1 . . . 159 ASN C . 27990 1 166 . 1 . 1 21 21 ASN CA C 13 52.947 0.013 . 1 . 3 . . . 159 ASN CA . 27990 1 167 . 1 . 1 21 21 ASN CB C 13 39.090 0.000 . 1 . 1 . . . 159 ASN CB . 27990 1 168 . 1 . 1 21 21 ASN N N 15 120.574 0.022 . 2 . 7 . . . 159 ASN N . 27990 1 169 . 1 . 1 22 22 SER H H 1 8.272 0.001 . 1 . 6 . . . 160 SER H . 27990 1 170 . 1 . 1 22 22 SER C C 13 174.805 0.000 . 1 . 1 . . . 160 SER C . 27990 1 171 . 1 . 1 22 22 SER CA C 13 58.966 0.006 . 1 . 3 . . . 160 SER CA . 27990 1 172 . 1 . 1 22 22 SER CB C 13 63.800 0.000 . 1 . 1 . . . 160 SER CB . 27990 1 173 . 1 . 1 22 22 SER N N 15 116.990 0.023 . 1 . 6 . . . 160 SER N . 27990 1 174 . 1 . 1 23 23 ALA H H 1 8.390 0.001 . 1 . 7 . . . 161 ALA H . 27990 1 175 . 1 . 1 23 23 ALA HA H 1 4.270 0.007 . 1 . 4 . . . 161 ALA HA . 27990 1 176 . 1 . 1 23 23 ALA HB1 H 1 1.361 0.001 . 2 . 2 . . . 161 ALA HB1 . 27990 1 177 . 1 . 1 23 23 ALA HB2 H 1 1.361 0.001 . 2 . 2 . . . 161 ALA HB2 . 27990 1 178 . 1 . 1 23 23 ALA HB3 H 1 1.361 0.001 . 2 . 2 . . . 161 ALA HB3 . 27990 1 179 . 1 . 1 23 23 ALA C C 13 177.608 0.000 . 1 . 1 . . . 161 ALA C . 27990 1 180 . 1 . 1 23 23 ALA CA C 13 53.131 0.006 . 1 . 3 . . . 161 ALA CA . 27990 1 181 . 1 . 1 23 23 ALA CB C 13 19.019 0.000 . 1 . 1 . . . 161 ALA CB . 27990 1 182 . 1 . 1 23 23 ALA N N 15 125.361 0.037 . 1 . 7 . . . 161 ALA N . 27990 1 183 . 1 . 1 24 24 ASP H H 1 8.065 0.003 . 1 . 13 . . . 162 ASP H . 27990 1 184 . 1 . 1 24 24 ASP HA H 1 4.521 0.004 . 1 . 6 . . . 162 ASP HA . 27990 1 185 . 1 . 1 24 24 ASP HB2 H 1 2.547 0.005 . 2 . 4 . . . 162 ASP HB2 . 27990 1 186 . 1 . 1 24 24 ASP HB3 H 1 2.621 0.000 . 2 . 2 . . . 162 ASP HB3 . 27990 1 187 . 1 . 1 24 24 ASP C C 13 175.926 0.000 . 1 . 1 . . . 162 ASP C . 27990 1 188 . 1 . 1 24 24 ASP CA C 13 54.351 0.008 . 1 . 3 . . . 162 ASP CA . 27990 1 189 . 1 . 1 24 24 ASP CB C 13 41.079 0.000 . 1 . 1 . . . 162 ASP CB . 27990 1 190 . 1 . 1 24 24 ASP N N 15 118.146 0.024 . 1 . 8 . . . 162 ASP N . 27990 1 191 . 1 . 1 25 25 TYR H H 1 7.885 0.004 . 1 . 17 . . . 163 TYR H . 27990 1 192 . 1 . 1 25 25 TYR HA H 1 4.467 0.002 . 1 . 5 . . . 163 TYR HA . 27990 1 193 . 1 . 1 25 25 TYR HB2 H 1 2.977 0.002 . 2 . 4 . . . 163 TYR HB2 . 27990 1 194 . 1 . 1 25 25 TYR HB3 H 1 3.001 0.004 . 2 . 5 . . . 163 TYR HB3 . 27990 1 195 . 1 . 1 25 25 TYR HD1 H 1 7.088 0.005 . 3 . 8 . . . 163 TYR HD1 . 27990 1 196 . 1 . 1 25 25 TYR HD2 H 1 7.088 0.005 . 3 . 8 . . . 163 TYR HD2 . 27990 1 197 . 1 . 1 25 25 TYR HE1 H 1 6.768 0.003 . 3 . 10 . . . 163 TYR HE1 . 27990 1 198 . 1 . 1 25 25 TYR HE2 H 1 6.768 0.003 . 3 . 10 . . . 163 TYR HE2 . 27990 1 199 . 1 . 1 25 25 TYR C C 13 175.701 0.000 . 1 . 1 . . . 163 TYR C . 27990 1 200 . 1 . 1 25 25 TYR CA C 13 58.396 0.019 . 1 . 3 . . . 163 TYR CA . 27990 1 201 . 1 . 1 25 25 TYR CB C 13 38.778 0.000 . 1 . 1 . . . 163 TYR CB . 27990 1 202 . 1 . 1 25 25 TYR N N 15 120.868 0.032 . 1 . 11 . . . 163 TYR N . 27990 1 203 . 1 . 1 26 26 LYS H H 1 8.149 0.001 . 1 . 7 . . . 164 LYS H . 27990 1 204 . 1 . 1 26 26 LYS C C 13 176.200 0.000 . 1 . 1 . . . 164 LYS C . 27990 1 205 . 1 . 1 26 26 LYS CA C 13 55.662 0.005 . 1 . 3 . . . 164 LYS CA . 27990 1 206 . 1 . 1 26 26 LYS CB C 13 33.147 0.000 . 1 . 1 . . . 164 LYS CB . 27990 1 207 . 1 . 1 26 26 LYS N N 15 124.647 0.046 . 1 . 7 . . . 164 LYS N . 27990 1 208 . 1 . 1 27 27 GLY H H 1 7.284 0.002 . 1 . 8 . . . 165 GLY H . 27990 1 209 . 1 . 1 27 27 GLY CA C 13 44.647 0.000 . 1 . 1 . . . 165 GLY CA . 27990 1 210 . 1 . 1 27 27 GLY N N 15 108.819 0.041 . 1 . 7 . . . 165 GLY N . 27990 1 211 . 1 . 1 28 28 PRO HA H 1 4.611 0.001 . 1 . 4 . . . 166 PRO HA . 27990 1 212 . 1 . 1 28 28 PRO HB2 H 1 1.708 0.000 . 2 . 1 . . . 166 PRO HB2 . 27990 1 213 . 1 . 1 28 28 PRO HB3 H 1 1.775 0.005 . 2 . 3 . . . 166 PRO HB3 . 27990 1 214 . 1 . 1 28 28 PRO HG3 H 1 1.978 0.002 . 2 . 2 . . . 166 PRO HG3 . 27990 1 215 . 1 . 1 28 28 PRO HD2 H 1 3.542 0.004 . 2 . 4 . . . 166 PRO HD2 . 27990 1 216 . 1 . 1 28 28 PRO HD3 H 1 3.812 0.002 . 2 . 4 . . . 166 PRO HD3 . 27990 1 217 . 1 . 1 28 28 PRO C C 13 176.848 0.000 . 1 . 1 . . . 166 PRO C . 27990 1 218 . 1 . 1 28 28 PRO CA C 13 63.118 0.015 . 1 . 2 . . . 166 PRO CA . 27990 1 219 . 1 . 1 28 28 PRO CB C 13 32.185 0.000 . 1 . 1 . . . 166 PRO CB . 27990 1 220 . 1 . 1 29 29 ARG H H 1 8.452 0.011 . 1 . 7 . . . 167 ARG H . 27990 1 221 . 1 . 1 29 29 ARG C C 13 176.351 0.000 . 1 . 1 . . . 167 ARG C . 27990 1 222 . 1 . 1 29 29 ARG CA C 13 56.127 0.011 . 1 . 2 . . . 167 ARG CA . 27990 1 223 . 1 . 1 29 29 ARG CB C 13 30.827 0.000 . 1 . 1 . . . 167 ARG CB . 27990 1 224 . 1 . 1 29 29 ARG N N 15 121.635 0.053 . 1 . 7 . . . 167 ARG N . 27990 1 225 . 1 . 1 30 30 LYS H H 1 8.332 0.001 . 1 . 6 . . . 168 LYS H . 27990 1 226 . 1 . 1 30 30 LYS C C 13 176.377 0.000 . 1 . 1 . . . 168 LYS C . 27990 1 227 . 1 . 1 30 30 LYS CA C 13 56.238 0.034 . 1 . 3 . . . 168 LYS CA . 27990 1 228 . 1 . 1 30 30 LYS CB C 13 33.178 0.000 . 1 . 1 . . . 168 LYS CB . 27990 1 229 . 1 . 1 30 30 LYS N N 15 123.184 0.028 . 1 . 6 . . . 168 LYS N . 27990 1 230 . 1 . 1 31 31 ARG H H 1 8.411 0.001 . 1 . 7 . . . 169 ARG H . 27990 1 231 . 1 . 1 31 31 ARG C C 13 176.242 0.000 . 1 . 1 . . . 169 ARG C . 27990 1 232 . 1 . 1 31 31 ARG CA C 13 56.003 0.048 . 1 . 3 . . . 169 ARG CA . 27990 1 233 . 1 . 1 31 31 ARG CB C 13 31.153 0.000 . 1 . 1 . . . 169 ARG CB . 27990 1 234 . 1 . 1 31 31 ARG N N 15 123.190 0.060 . 1 . 7 . . . 169 ARG N . 27990 1 235 . 1 . 1 32 32 LYS H H 1 8.416 0.002 . 1 . 7 . . . 170 LYS H . 27990 1 236 . 1 . 1 32 32 LYS C C 13 176.414 0.000 . 1 . 1 . . . 170 LYS C . 27990 1 237 . 1 . 1 32 32 LYS CA C 13 56.566 0.021 . 1 . 3 . . . 170 LYS CA . 27990 1 238 . 1 . 1 32 32 LYS CB C 13 33.148 0.000 . 1 . 1 . . . 170 LYS CB . 27990 1 239 . 1 . 1 32 32 LYS N N 15 123.726 0.020 . 1 . 7 . . . 170 LYS N . 27990 1 240 . 1 . 1 33 33 ALA H H 1 8.419 0.010 . 1 . 8 . . . 171 ALA H . 27990 1 241 . 1 . 1 33 33 ALA HB1 H 1 1.365 0.000 . 2 . 1 . . . 171 ALA HB1 . 27990 1 242 . 1 . 1 33 33 ALA HB2 H 1 1.365 0.000 . 2 . 1 . . . 171 ALA HB2 . 27990 1 243 . 1 . 1 33 33 ALA HB3 H 1 1.365 0.000 . 2 . 1 . . . 171 ALA HB3 . 27990 1 244 . 1 . 1 33 33 ALA C C 13 177.464 0.000 . 1 . 1 . . . 171 ALA C . 27990 1 245 . 1 . 1 33 33 ALA CA C 13 52.733 0.007 . 1 . 3 . . . 171 ALA CA . 27990 1 246 . 1 . 1 33 33 ALA CB C 13 19.252 0.000 . 1 . 1 . . . 171 ALA CB . 27990 1 247 . 1 . 1 33 33 ALA N N 15 125.418 0.044 . 1 . 8 . . . 171 ALA N . 27990 1 248 . 1 . 1 34 34 ASP H H 1 8.220 0.001 . 1 . 8 . . . 172 ASP H . 27990 1 249 . 1 . 1 34 34 ASP HB2 H 1 2.645 0.000 . 2 . 1 . . . 172 ASP HB2 . 27990 1 250 . 1 . 1 34 34 ASP C C 13 175.790 0.000 . 1 . 1 . . . 172 ASP C . 27990 1 251 . 1 . 1 34 34 ASP CA C 13 54.304 0.013 . 1 . 3 . . . 172 ASP CA . 27990 1 252 . 1 . 1 34 34 ASP CB C 13 41.142 0.000 . 1 . 1 . . . 172 ASP CB . 27990 1 253 . 1 . 1 34 34 ASP N N 15 119.344 0.034 . 1 . 8 . . . 172 ASP N . 27990 1 254 . 1 . 1 35 35 ALA H H 1 8.135 0.001 . 1 . 8 . . . 173 ALA H . 27990 1 255 . 1 . 1 35 35 ALA C C 13 176.767 0.000 . 1 . 1 . . . 173 ALA C . 27990 1 256 . 1 . 1 35 35 ALA CA C 13 52.441 0.005 . 1 . 3 . . . 173 ALA CA . 27990 1 257 . 1 . 1 35 35 ALA CB C 13 19.464 0.000 . 1 . 1 . . . 173 ALA CB . 27990 1 258 . 1 . 1 35 35 ALA N N 15 124.256 0.036 . 1 . 7 . . . 173 ALA N . 27990 1 259 . 1 . 1 36 36 SER H H 1 7.941 0.001 . 1 . 8 . . . 174 SER H . 27990 1 260 . 1 . 1 36 36 SER CA C 13 60.116 0.000 . 1 . 1 . . . 174 SER CA . 27990 1 261 . 1 . 1 36 36 SER N N 15 121.119 0.028 . 1 . 7 . . . 174 SER N . 27990 1 stop_ save_