data_30757 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30757 _Entry.Title ; Structure of the C-terminal domain of BCL-XL in membrane ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-05-30 _Entry.Accession_date 2020-05-30 _Entry.Last_release_date 2020-06-22 _Entry.Original_release_date 2020-06-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 Y. Yao Y. . . . 30757 2 Y. Tian Y. . . . 30757 3 F. Marassi F. M. . . 30757 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID BCL-2 . 30757 'MEMBRANE PROTEIN' . 30757 anti-apoptotic . 30757 membrane . 30757 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30757 spectral_peak_list 1 30757 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 43 30757 '15N chemical shifts' 23 30757 '1H chemical shifts' 134 30757 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 . . 2021-09-28 2020-05-30 update BMRB 'update entry citation' 30757 1 . . 2020-06-26 2020-05-30 original author 'original release' 30757 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6X7I 'BMRB Entry Tracking System' 30757 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30757 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32888404 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Conformational States of the Cytoprotective Protein Bcl-xL ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full 'Biophysical journal' _Citation.Journal_volume 119 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1542-0086 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1324 _Citation.Page_last 1334 _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 Pavel Ryzhov P. . . . 30757 1 2 Ye Tian Y. . . . 30757 1 3 Yong Yao Y. . . . 30757 1 4 Andrey Bobkov A. A. . . 30757 1 5 Wonpil Im W. . . . 30757 1 6 Francesca Marassi F. M. . . 30757 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30757 _Assembly.ID 1 _Assembly.Name 'Bcl-2-like protein 1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30757 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30757 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GQERFNRWFLTGMTVAGVVL LGSLFSRK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'C-terminal domain, residues 206-233' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3174.721 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Apoptosis regulator Bcl-X' common 30757 1 Bcl2-L-1 common 30757 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 1 206 GLY . 30757 1 2 207 GLN . 30757 1 3 208 GLU . 30757 1 4 209 ARG . 30757 1 5 210 PHE . 30757 1 6 211 ASN . 30757 1 7 212 ARG . 30757 1 8 213 TRP . 30757 1 9 214 PHE . 30757 1 10 215 LEU . 30757 1 11 216 THR . 30757 1 12 217 GLY . 30757 1 13 218 MET . 30757 1 14 219 THR . 30757 1 15 220 VAL . 30757 1 16 221 ALA . 30757 1 17 222 GLY . 30757 1 18 223 VAL . 30757 1 19 224 VAL . 30757 1 20 225 LEU . 30757 1 21 226 LEU . 30757 1 22 227 GLY . 30757 1 23 228 SER . 30757 1 24 229 LEU . 30757 1 25 230 PHE . 30757 1 26 231 SER . 30757 1 27 232 ARG . 30757 1 28 233 LYS . 30757 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30757 1 . GLN 2 2 30757 1 . GLU 3 3 30757 1 . ARG 4 4 30757 1 . PHE 5 5 30757 1 . ASN 6 6 30757 1 . ARG 7 7 30757 1 . TRP 8 8 30757 1 . PHE 9 9 30757 1 . LEU 10 10 30757 1 . THR 11 11 30757 1 . GLY 12 12 30757 1 . MET 13 13 30757 1 . THR 14 14 30757 1 . VAL 15 15 30757 1 . ALA 16 16 30757 1 . GLY 17 17 30757 1 . VAL 18 18 30757 1 . VAL 19 19 30757 1 . LEU 20 20 30757 1 . LEU 21 21 30757 1 . GLY 22 22 30757 1 . SER 23 23 30757 1 . LEU 24 24 30757 1 . PHE 25 25 30757 1 . SER 26 26 30757 1 . ARG 27 27 30757 1 . LYS 28 28 30757 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 30757 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'BCL2L1, BCL2L, BCLX' . 30757 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 30757 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30757 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30757 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '0.2 mM [U-99% 15N] C-terminal domain of BCL-XL, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'C-terminal domain of BCL-XL' '[U-99% 15N]' . . 1 $entity_1 . . 0.2 . . mM . . . . 30757 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30757 _Sample.ID 2 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '0.2 mM [U-99% 13C; U-99% 15N] C-terminal domain of BCL-XL, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'C-terminal domain of BCL-XL' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.2 . . mM . . . . 30757 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30757 _Sample.ID 3 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '4 mg/mL selectively 15N Leu labeled C-terminal domain of BCL-XL, 95% H2O/5% D2O' _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 'C-terminal domain of BCL-XL' '[selectively 15N Leu labeled]' . . 1 $entity_1 . . 4 . . mg/mL . . . . 30757 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30757 _Sample.ID 4 _Sample.Name . _Sample.Type liposome _Sample.Sub_type . _Sample.Details '10 mg/mL selectively 15N Leu labeled C-terminal domain of BCL-XL, 95% H2O/5% D2O' _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 'C-terminal domain of BCL-XL' '[selectively 15N Leu labeled]' . . 1 $entity_1 . . 10 . . mg/mL . . . . 30757 4 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 30757 _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' 200 . mM 30757 1 pH 6.5 . pH 30757 1 pressure 1 . bar 30757 1 temperature 318 . K 30757 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30757 _Software.ID 1 _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' . . 30757 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30757 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30757 _Software.ID 2 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30757 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30757 2 'data analysis' . 30757 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30757 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30757 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30757 3 'structure calculation' . 30757 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30757 _NMR_spectrometer.ID 1 _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_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30757 _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 500 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 30757 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30757 _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 NMR_spectrometer_1 Bruker AVANCE . 600 . . . 30757 1 2 NMR_spectrometer_2 Bruker AVANCE . 500 . . . 30757 1 3 NMR_spectrometer_3 Bruker AVANCE . 700 . . . 30757 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 30757 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30757 1 2 '3D HNCACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30757 1 3 '3D H(CCO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30757 1 4 '2D SLF' no . . . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 30757 1 5 '2D SLF' no . . . . . . . . . . . . 4 $sample_4 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30757 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30757 _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 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30757 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30757 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30757 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30757 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 30757 1 2 '3D HNCACB' . . . 30757 1 3 '3D H(CCO)NH' . . . 30757 1 4 '2D SLF' . . . 30757 1 5 '2D SLF' . . . 30757 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 5 5 PHE H H 1 8.0790 . . 1 . . . . A 210 PHE H . 30757 1 2 . 1 . 1 5 5 PHE HB2 H 1 3.0570 . . 2 . . . . A 210 PHE HB2 . 30757 1 3 . 1 . 1 5 5 PHE HB3 H 1 3.0570 . . 2 . . . . A 210 PHE HB3 . 30757 1 4 . 1 . 1 5 5 PHE CA C 13 57.9180 . . 1 . . . . A 210 PHE CA . 30757 1 5 . 1 . 1 5 5 PHE CB C 13 39.4020 . . 1 . . . . A 210 PHE CB . 30757 1 6 . 1 . 1 5 5 PHE N N 15 118.4260 . . 1 . . . . A 210 PHE N . 30757 1 7 . 1 . 1 6 6 ASN H H 1 8.2060 . . 1 . . . . A 211 ASN H . 30757 1 8 . 1 . 1 6 6 ASN CA C 13 54.9030 . . 1 . . . . A 211 ASN CA . 30757 1 9 . 1 . 1 6 6 ASN CB C 13 39.4020 . . 1 . . . . A 211 ASN CB . 30757 1 10 . 1 . 1 6 6 ASN N N 15 119.0520 . . 1 . . . . A 211 ASN N . 30757 1 11 . 1 . 1 8 8 TRP H H 1 8.1910 . . 1 . . . . A 213 TRP H . 30757 1 12 . 1 . 1 8 8 TRP HA H 1 4.5100 . . 1 . . . . A 213 TRP HA . 30757 1 13 . 1 . 1 8 8 TRP HB2 H 1 3.2860 . . 2 . . . . A 213 TRP HB2 . 30757 1 14 . 1 . 1 8 8 TRP HB3 H 1 3.2860 . . 2 . . . . A 213 TRP HB3 . 30757 1 15 . 1 . 1 8 8 TRP CA C 13 59.4960 . . 1 . . . . A 213 TRP CA . 30757 1 16 . 1 . 1 8 8 TRP CB C 13 29.3550 . . 1 . . . . A 213 TRP CB . 30757 1 17 . 1 . 1 8 8 TRP N N 15 121.3330 . . 1 . . . . A 213 TRP N . 30757 1 18 . 1 . 1 9 9 PHE H H 1 8.0520 . . 1 . . . . A 214 PHE H . 30757 1 19 . 1 . 1 9 9 PHE HA H 1 4.1710 . . 1 . . . . A 214 PHE HA . 30757 1 20 . 1 . 1 9 9 PHE HB2 H 1 3.0000 . . 2 . . . . A 214 PHE HB2 . 30757 1 21 . 1 . 1 9 9 PHE HB3 H 1 3.0000 . . 2 . . . . A 214 PHE HB3 . 30757 1 22 . 1 . 1 9 9 PHE CA C 13 60.2140 . . 1 . . . . A 214 PHE CA . 30757 1 23 . 1 . 1 9 9 PHE CB C 13 39.1150 . . 1 . . . . A 214 PHE CB . 30757 1 24 . 1 . 1 9 9 PHE N N 15 120.0590 . . 1 . . . . A 214 PHE N . 30757 1 25 . 1 . 1 10 10 LEU H H 1 8.1130 . . 1 . . . . A 215 LEU H . 30757 1 26 . 1 . 1 10 10 LEU HA H 1 3.9730 . . 1 . . . . A 215 LEU HA . 30757 1 27 . 1 . 1 10 10 LEU HB2 H 1 1.7340 . . 2 . . . . A 215 LEU HB2 . 30757 1 28 . 1 . 1 10 10 LEU HB3 H 1 1.7340 . . 2 . . . . A 215 LEU HB3 . 30757 1 29 . 1 . 1 10 10 LEU HG H 1 1.5490 . . 1 . . . . A 215 LEU HG . 30757 1 30 . 1 . 1 10 10 LEU HD11 H 1 0.8740 . . 2 . . . . A 215 LEU HD11 . 30757 1 31 . 1 . 1 10 10 LEU HD12 H 1 0.8740 . . 2 . . . . A 215 LEU HD12 . 30757 1 32 . 1 . 1 10 10 LEU HD13 H 1 0.8740 . . 2 . . . . A 215 LEU HD13 . 30757 1 33 . 1 . 1 10 10 LEU HD21 H 1 0.8740 . . 2 . . . . A 215 LEU HD21 . 30757 1 34 . 1 . 1 10 10 LEU HD22 H 1 0.8740 . . 2 . . . . A 215 LEU HD22 . 30757 1 35 . 1 . 1 10 10 LEU HD23 H 1 0.8740 . . 2 . . . . A 215 LEU HD23 . 30757 1 36 . 1 . 1 10 10 LEU CA C 13 57.7740 . . 1 . . . . A 215 LEU CA . 30757 1 37 . 1 . 1 10 10 LEU CB C 13 42.1290 . . 1 . . . . A 215 LEU CB . 30757 1 38 . 1 . 1 10 10 LEU N N 15 118.4090 . . 1 . . . . A 215 LEU N . 30757 1 39 . 1 . 1 11 11 THR H H 1 8.0430 . . 1 . . . . A 216 THR H . 30757 1 40 . 1 . 1 11 11 THR HA H 1 4.2950 . . 1 . . . . A 216 THR HA . 30757 1 41 . 1 . 1 11 11 THR HB H 1 3.9160 . . 1 . . . . A 216 THR HB . 30757 1 42 . 1 . 1 11 11 THR HG21 H 1 1.1560 . . 1 . . . . A 216 THR HG21 . 30757 1 43 . 1 . 1 11 11 THR HG22 H 1 1.1560 . . 1 . . . . A 216 THR HG22 . 30757 1 44 . 1 . 1 11 11 THR HG23 H 1 1.1560 . . 1 . . . . A 216 THR HG23 . 30757 1 45 . 1 . 1 11 11 THR CA C 13 66.5290 . . 1 . . . . A 216 THR CA . 30757 1 46 . 1 . 1 11 11 THR CB C 13 68.5390 . . 1 . . . . A 216 THR CB . 30757 1 47 . 1 . 1 11 11 THR N N 15 116.6660 . . 1 . . . . A 216 THR N . 30757 1 48 . 1 . 1 12 12 GLY H H 1 8.5590 . . 1 . . . . A 217 GLY H . 30757 1 49 . 1 . 1 12 12 GLY HA2 H 1 3.6000 . . 2 . . . . A 217 GLY HA2 . 30757 1 50 . 1 . 1 12 12 GLY HA3 H 1 3.6000 . . 2 . . . . A 217 GLY HA3 . 30757 1 51 . 1 . 1 12 12 GLY CA C 13 47.7270 . . 1 . . . . A 217 GLY CA . 30757 1 52 . 1 . 1 12 12 GLY N N 15 108.8680 . . 1 . . . . A 217 GLY N . 30757 1 53 . 1 . 1 13 13 MET H H 1 8.3000 . . 1 . . . . A 218 MET H . 30757 1 54 . 1 . 1 13 13 MET HA H 1 4.0950 . . 1 . . . . A 218 MET HA . 30757 1 55 . 1 . 1 13 13 MET HB3 H 1 1.8750 . . 2 . . . . A 218 MET HB3 . 30757 1 56 . 1 . 1 13 13 MET HG3 H 1 2.2160 . . 2 . . . . A 218 MET HG3 . 30757 1 57 . 1 . 1 13 13 MET CA C 13 58.2050 . . 1 . . . . A 218 MET CA . 30757 1 58 . 1 . 1 13 13 MET CB C 13 32.6560 . . 1 . . . . A 218 MET CB . 30757 1 59 . 1 . 1 13 13 MET N N 15 118.7690 . . 1 . . . . A 218 MET N . 30757 1 60 . 1 . 1 14 14 THR H H 1 7.7560 . . 1 . . . . A 219 THR H . 30757 1 61 . 1 . 1 14 14 THR HA H 1 4.2990 . . 1 . . . . A 219 THR HA . 30757 1 62 . 1 . 1 14 14 THR HB H 1 3.8140 . . 1 . . . . A 219 THR HB . 30757 1 63 . 1 . 1 14 14 THR HG21 H 1 1.0760 . . 1 . . . . A 219 THR HG21 . 30757 1 64 . 1 . 1 14 14 THR HG22 H 1 1.0760 . . 1 . . . . A 219 THR HG22 . 30757 1 65 . 1 . 1 14 14 THR HG23 H 1 1.0760 . . 1 . . . . A 219 THR HG23 . 30757 1 66 . 1 . 1 14 14 THR CA C 13 66.9900 . . 1 . . . . A 219 THR CA . 30757 1 67 . 1 . 1 14 14 THR CB C 13 68.3980 . . 1 . . . . A 219 THR CB . 30757 1 68 . 1 . 1 14 14 THR N N 15 115.4810 . . 1 . . . . A 219 THR N . 30757 1 69 . 1 . 1 15 15 VAL H H 1 8.0000 . . 1 . . . . A 220 VAL H . 30757 1 70 . 1 . 1 15 15 VAL HA H 1 3.4650 . . 1 . . . . A 220 VAL HA . 30757 1 71 . 1 . 1 15 15 VAL HB H 1 2.1310 . . 1 . . . . A 220 VAL HB . 30757 1 72 . 1 . 1 15 15 VAL HG11 H 1 0.9050 . . 2 . . . . A 220 VAL HG11 . 30757 1 73 . 1 . 1 15 15 VAL HG12 H 1 0.9050 . . 2 . . . . A 220 VAL HG12 . 30757 1 74 . 1 . 1 15 15 VAL HG13 H 1 0.9050 . . 2 . . . . A 220 VAL HG13 . 30757 1 75 . 1 . 1 15 15 VAL HG21 H 1 0.9050 . . 2 . . . . A 220 VAL HG21 . 30757 1 76 . 1 . 1 15 15 VAL HG22 H 1 0.9050 . . 2 . . . . A 220 VAL HG22 . 30757 1 77 . 1 . 1 15 15 VAL HG23 H 1 0.9050 . . 2 . . . . A 220 VAL HG23 . 30757 1 78 . 1 . 1 15 15 VAL CA C 13 67.1040 . . 1 . . . . A 220 VAL CA . 30757 1 79 . 1 . 1 15 15 VAL CB C 13 31.3650 . . 1 . . . . A 220 VAL CB . 30757 1 80 . 1 . 1 15 15 VAL N N 15 119.9510 . . 1 . . . . A 220 VAL N . 30757 1 81 . 1 . 1 16 16 ALA H H 1 8.1840 . . 1 . . . . A 221 ALA H . 30757 1 82 . 1 . 1 16 16 ALA HA H 1 3.8690 . . 1 . . . . A 221 ALA HA . 30757 1 83 . 1 . 1 16 16 ALA HB1 H 1 1.3540 . . 1 . . . . A 221 ALA HB1 . 30757 1 84 . 1 . 1 16 16 ALA HB2 H 1 1.3540 . . 1 . . . . A 221 ALA HB2 . 30757 1 85 . 1 . 1 16 16 ALA HB3 H 1 1.3540 . . 1 . . . . A 221 ALA HB3 . 30757 1 86 . 1 . 1 16 16 ALA CA C 13 55.4780 . . 1 . . . . A 221 ALA CA . 30757 1 87 . 1 . 1 16 16 ALA CB C 13 17.8730 . . 1 . . . . A 221 ALA CB . 30757 1 88 . 1 . 1 16 16 ALA N N 15 119.9230 . . 1 . . . . A 221 ALA N . 30757 1 89 . 1 . 1 17 17 GLY H H 1 8.3970 . . 1 . . . . A 222 GLY H . 30757 1 90 . 1 . 1 17 17 GLY HA2 H 1 3.6060 . . 2 . . . . A 222 GLY HA2 . 30757 1 91 . 1 . 1 17 17 GLY HA3 H 1 3.6060 . . 2 . . . . A 222 GLY HA3 . 30757 1 92 . 1 . 1 17 17 GLY CA C 13 47.7270 . . 1 . . . . A 222 GLY CA . 30757 1 93 . 1 . 1 17 17 GLY N N 15 104.2990 . . 1 . . . . A 222 GLY N . 30757 1 94 . 1 . 1 18 18 VAL H H 1 8.1940 . . 1 . . . . A 223 VAL H . 30757 1 95 . 1 . 1 18 18 VAL HA H 1 3.5990 . . 1 . . . . A 223 VAL HA . 30757 1 96 . 1 . 1 18 18 VAL HB H 1 2.1640 . . 1 . . . . A 223 VAL HB . 30757 1 97 . 1 . 1 18 18 VAL HG11 H 1 0.9260 . . 2 . . . . A 223 VAL HG11 . 30757 1 98 . 1 . 1 18 18 VAL HG12 H 1 0.9260 . . 2 . . . . A 223 VAL HG12 . 30757 1 99 . 1 . 1 18 18 VAL HG13 H 1 0.9260 . . 2 . . . . A 223 VAL HG13 . 30757 1 100 . 1 . 1 18 18 VAL HG21 H 1 0.9260 . . 2 . . . . A 223 VAL HG21 . 30757 1 101 . 1 . 1 18 18 VAL HG22 H 1 0.9260 . . 2 . . . . A 223 VAL HG22 . 30757 1 102 . 1 . 1 18 18 VAL HG23 H 1 0.9260 . . 2 . . . . A 223 VAL HG23 . 30757 1 103 . 1 . 1 18 18 VAL CA C 13 67.1040 . . 1 . . . . A 223 VAL CA . 30757 1 104 . 1 . 1 18 18 VAL CB C 13 31.0780 . . 1 . . . . A 223 VAL CB . 30757 1 105 . 1 . 1 18 18 VAL N N 15 120.7450 . . 1 . . . . A 223 VAL N . 30757 1 106 . 1 . 1 19 19 VAL H H 1 8.1100 . . 1 . . . . A 224 VAL H . 30757 1 107 . 1 . 1 19 19 VAL HA H 1 3.5860 . . 1 . . . . A 224 VAL HA . 30757 1 108 . 1 . 1 19 19 VAL HB H 1 2.1630 . . 1 . . . . A 224 VAL HB . 30757 1 109 . 1 . 1 19 19 VAL HG11 H 1 0.9260 . . 2 . . . . A 224 VAL HG11 . 30757 1 110 . 1 . 1 19 19 VAL HG12 H 1 0.9260 . . 2 . . . . A 224 VAL HG12 . 30757 1 111 . 1 . 1 19 19 VAL HG13 H 1 0.9260 . . 2 . . . . A 224 VAL HG13 . 30757 1 112 . 1 . 1 19 19 VAL HG21 H 1 0.9260 . . 2 . . . . A 224 VAL HG21 . 30757 1 113 . 1 . 1 19 19 VAL HG22 H 1 0.9260 . . 2 . . . . A 224 VAL HG22 . 30757 1 114 . 1 . 1 19 19 VAL HG23 H 1 0.9260 . . 2 . . . . A 224 VAL HG23 . 30757 1 115 . 1 . 1 19 19 VAL CA C 13 66.8160 . . 1 . . . . A 224 VAL CA . 30757 1 116 . 1 . 1 19 19 VAL CB C 13 31.2210 . . 1 . . . . A 224 VAL CB . 30757 1 117 . 1 . 1 19 19 VAL N N 15 119.1700 . . 1 . . . . A 224 VAL N . 30757 1 118 . 1 . 1 20 20 LEU H H 1 8.4230 . . 1 . . . . A 225 LEU H . 30757 1 119 . 1 . 1 20 20 LEU HA H 1 4.0870 . . 1 . . . . A 225 LEU HA . 30757 1 120 . 1 . 1 20 20 LEU HB2 H 1 1.7420 . . 2 . . . . A 225 LEU HB2 . 30757 1 121 . 1 . 1 20 20 LEU HB3 H 1 1.7420 . . 2 . . . . A 225 LEU HB3 . 30757 1 122 . 1 . 1 20 20 LEU HD11 H 1 0.8450 . . 2 . . . . A 225 LEU HD11 . 30757 1 123 . 1 . 1 20 20 LEU HD12 H 1 0.8450 . . 2 . . . . A 225 LEU HD12 . 30757 1 124 . 1 . 1 20 20 LEU HD13 H 1 0.8450 . . 2 . . . . A 225 LEU HD13 . 30757 1 125 . 1 . 1 20 20 LEU HD21 H 1 0.8450 . . 2 . . . . A 225 LEU HD21 . 30757 1 126 . 1 . 1 20 20 LEU HD22 H 1 0.8450 . . 2 . . . . A 225 LEU HD22 . 30757 1 127 . 1 . 1 20 20 LEU HD23 H 1 0.8450 . . 2 . . . . A 225 LEU HD23 . 30757 1 128 . 1 . 1 20 20 LEU CA C 13 58.7790 . . 1 . . . . A 225 LEU CA . 30757 1 129 . 1 . 1 20 20 LEU CB C 13 41.9860 . . 1 . . . . A 225 LEU CB . 30757 1 130 . 1 . 1 20 20 LEU N N 15 120.6410 . . 1 . . . . A 225 LEU N . 30757 1 131 . 1 . 1 21 21 LEU H H 1 8.4450 . . 1 . . . . A 226 LEU H . 30757 1 132 . 1 . 1 21 21 LEU HA H 1 4.0740 . . 1 . . . . A 226 LEU HA . 30757 1 133 . 1 . 1 21 21 LEU HB2 H 1 1.8870 . . 2 . . . . A 226 LEU HB2 . 30757 1 134 . 1 . 1 21 21 LEU HB3 H 1 1.8870 . . 2 . . . . A 226 LEU HB3 . 30757 1 135 . 1 . 1 21 21 LEU HG H 1 1.4820 . . 1 . . . . A 226 LEU HG . 30757 1 136 . 1 . 1 21 21 LEU HD11 H 1 0.8520 . . 2 . . . . A 226 LEU HD11 . 30757 1 137 . 1 . 1 21 21 LEU HD12 H 1 0.8520 . . 2 . . . . A 226 LEU HD12 . 30757 1 138 . 1 . 1 21 21 LEU HD13 H 1 0.8520 . . 2 . . . . A 226 LEU HD13 . 30757 1 139 . 1 . 1 21 21 LEU HD21 H 1 0.8520 . . 2 . . . . A 226 LEU HD21 . 30757 1 140 . 1 . 1 21 21 LEU HD22 H 1 0.8520 . . 2 . . . . A 226 LEU HD22 . 30757 1 141 . 1 . 1 21 21 LEU HD23 H 1 0.8520 . . 2 . . . . A 226 LEU HD23 . 30757 1 142 . 1 . 1 21 21 LEU CA C 13 58.2050 . . 1 . . . . A 226 LEU CA . 30757 1 143 . 1 . 1 21 21 LEU CB C 13 41.6990 . . 1 . . . . A 226 LEU CB . 30757 1 144 . 1 . 1 21 21 LEU N N 15 118.7010 . . 1 . . . . A 226 LEU N . 30757 1 145 . 1 . 1 22 22 GLY H H 1 8.5560 . . 1 . . . . A 227 GLY H . 30757 1 146 . 1 . 1 22 22 GLY HA2 H 1 3.7760 . . 2 . . . . A 227 GLY HA2 . 30757 1 147 . 1 . 1 22 22 GLY HA3 H 1 3.7760 . . 2 . . . . A 227 GLY HA3 . 30757 1 148 . 1 . 1 22 22 GLY CA C 13 47.4400 . . 1 . . . . A 227 GLY CA . 30757 1 149 . 1 . 1 22 22 GLY N N 15 105.5510 . . 1 . . . . A 227 GLY N . 30757 1 150 . 1 . 1 23 23 SER H H 1 8.0800 . . 1 . . . . A 228 SER H . 30757 1 151 . 1 . 1 23 23 SER HA H 1 4.2800 . . 1 . . . . A 228 SER HA . 30757 1 152 . 1 . 1 23 23 SER HB2 H 1 3.9490 . . 2 . . . . A 228 SER HB2 . 30757 1 153 . 1 . 1 23 23 SER HB3 H 1 3.9490 . . 2 . . . . A 228 SER HB3 . 30757 1 154 . 1 . 1 23 23 SER CA C 13 61.5070 . . 1 . . . . A 228 SER CA . 30757 1 155 . 1 . 1 23 23 SER CB C 13 63.3720 . . 1 . . . . A 228 SER CB . 30757 1 156 . 1 . 1 23 23 SER N N 15 116.3440 . . 1 . . . . A 228 SER N . 30757 1 157 . 1 . 1 24 24 LEU H H 1 7.9040 . . 1 . . . . A 229 LEU H . 30757 1 158 . 1 . 1 24 24 LEU HA H 1 4.0460 . . 1 . . . . A 229 LEU HA . 30757 1 159 . 1 . 1 24 24 LEU HB2 H 1 1.6750 . . 2 . . . . A 229 LEU HB2 . 30757 1 160 . 1 . 1 24 24 LEU HB3 H 1 1.6750 . . 2 . . . . A 229 LEU HB3 . 30757 1 161 . 1 . 1 24 24 LEU HG H 1 1.2730 . . 1 . . . . A 229 LEU HG . 30757 1 162 . 1 . 1 24 24 LEU HD11 H 1 0.7420 . . 2 . . . . A 229 LEU HD11 . 30757 1 163 . 1 . 1 24 24 LEU HD12 H 1 0.7420 . . 2 . . . . A 229 LEU HD12 . 30757 1 164 . 1 . 1 24 24 LEU HD13 H 1 0.7420 . . 2 . . . . A 229 LEU HD13 . 30757 1 165 . 1 . 1 24 24 LEU HD21 H 1 0.7420 . . 2 . . . . A 229 LEU HD21 . 30757 1 166 . 1 . 1 24 24 LEU HD22 H 1 0.7420 . . 2 . . . . A 229 LEU HD22 . 30757 1 167 . 1 . 1 24 24 LEU HD23 H 1 0.7420 . . 2 . . . . A 229 LEU HD23 . 30757 1 168 . 1 . 1 24 24 LEU CA C 13 57.3430 . . 1 . . . . A 229 LEU CA . 30757 1 169 . 1 . 1 24 24 LEU CB C 13 42.2730 . . 1 . . . . A 229 LEU CB . 30757 1 170 . 1 . 1 24 24 LEU N N 15 121.1820 . . 1 . . . . A 229 LEU N . 30757 1 171 . 1 . 1 25 25 PHE H H 1 7.9370 . . 1 . . . . A 230 PHE H . 30757 1 172 . 1 . 1 25 25 PHE HA H 1 4.5100 . . 1 . . . . A 230 PHE HA . 30757 1 173 . 1 . 1 25 25 PHE HB2 H 1 2.9820 . . 2 . . . . A 230 PHE HB2 . 30757 1 174 . 1 . 1 25 25 PHE HB3 H 1 3.2650 . . 2 . . . . A 230 PHE HB3 . 30757 1 175 . 1 . 1 25 25 PHE CA C 13 58.9220 . . 1 . . . . A 230 PHE CA . 30757 1 176 . 1 . 1 25 25 PHE CB C 13 39.5460 . . 1 . . . . A 230 PHE CB . 30757 1 177 . 1 . 1 25 25 PHE N N 15 115.6220 . . 1 . . . . A 230 PHE N . 30757 1 178 . 1 . 1 26 26 SER H H 1 7.6940 . . 1 . . . . A 231 SER H . 30757 1 179 . 1 . 1 26 26 SER HA H 1 4.4920 . . 1 . . . . A 231 SER HA . 30757 1 180 . 1 . 1 26 26 SER HB2 H 1 3.9240 . . 2 . . . . A 231 SER HB2 . 30757 1 181 . 1 . 1 26 26 SER HB3 H 1 3.9240 . . 2 . . . . A 231 SER HB3 . 30757 1 182 . 1 . 1 26 26 SER CA C 13 59.0660 . . 1 . . . . A 231 SER CA . 30757 1 183 . 1 . 1 26 26 SER CB C 13 64.3760 . . 1 . . . . A 231 SER CB . 30757 1 184 . 1 . 1 26 26 SER N N 15 113.8290 . . 1 . . . . A 231 SER N . 30757 1 185 . 1 . 1 27 27 ARG H H 1 7.8620 . . 1 . . . . A 232 ARG H . 30757 1 186 . 1 . 1 27 27 ARG HA H 1 4.3350 . . 1 . . . . A 232 ARG HA . 30757 1 187 . 1 . 1 27 27 ARG HB2 H 1 1.7260 . . 2 . . . . A 232 ARG HB2 . 30757 1 188 . 1 . 1 27 27 ARG HB3 H 1 1.8950 . . 2 . . . . A 232 ARG HB3 . 30757 1 189 . 1 . 1 27 27 ARG HD2 H 1 3.1730 . . 2 . . . . A 232 ARG HD2 . 30757 1 190 . 1 . 1 27 27 ARG HD3 H 1 3.1730 . . 2 . . . . A 232 ARG HD3 . 30757 1 191 . 1 . 1 27 27 ARG CA C 13 56.4820 . . 1 . . . . A 232 ARG CA . 30757 1 192 . 1 . 1 27 27 ARG CB C 13 30.6470 . . 1 . . . . A 232 ARG CB . 30757 1 193 . 1 . 1 27 27 ARG N N 15 122.2690 . . 1 . . . . A 232 ARG N . 30757 1 194 . 1 . 1 28 28 LYS H H 1 7.7380 . . 1 . . . . A 233 LYS H . 30757 1 195 . 1 . 1 28 28 LYS HA H 1 4.3400 . . 1 . . . . A 233 LYS HA . 30757 1 196 . 1 . 1 28 28 LYS HB2 H 1 1.7130 . . 2 . . . . A 233 LYS HB2 . 30757 1 197 . 1 . 1 28 28 LYS HB3 H 1 1.7130 . . 2 . . . . A 233 LYS HB3 . 30757 1 198 . 1 . 1 28 28 LYS CA C 13 57.4870 . . 1 . . . . A 233 LYS CA . 30757 1 199 . 1 . 1 28 28 LYS CB C 13 33.9480 . . 1 . . . . A 233 LYS CB . 30757 1 200 . 1 . 1 28 28 LYS N N 15 127.0640 . . 1 . . . . A 233 LYS N . 30757 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30757 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf HN 15N tm45-fos.nv 3305.28857422 1824.48498535 600.132995605 60.8180007935 HN.L HN.P HN.W HN.B HN.E HN.J HN.U 15N.L 15N.P 15N.W 15N.B 15N.E 15N.J 15N.U vol int stat comment flag0 0 {233.h} 7.78447 0.03029 0.05664 ++ {0.0} {} {233.n} 127.06664 0.16756 0.40935 ++ {0.0} {} 25.676109314 2.6501 0 {} 0 1 {212.h} 7.94724 0.04829 0.04933 ++ {0.0} {} {212.n} 122.35535 0.33570 0.34183 ++ {0.0} {} 4.40167999268 0.2860 0 {} 0 2 {232.h} 8.22742 0.03913 0.05006 ++ {0.0} {} {232.n} 121.64706 0.33056 0.41219 ++ {0.0} {} 6.19116020203 0.3902 0 {} 0 3 {223.h} 8.19177 0.04451 0.09184 ++ {0.0} {} {223.n} 120.76978 0.21078 0.45608 ++ {0.0} {} 19.6171951294 1.0345 0 {} 0 4 {225.h} 8.38086 0.04061 0.09562 ++ {0.0} {} {225.n} 120.59408 0.26867 0.45392 ++ {0.0} {} 15.6280002594 0.8186 0 {} 0 5 {220.h} 8.04017 0.03077 0.09076 ++ {0.0} {} {220.n} 120.07485 0.39191 0.65505 ++ {0.0} {} 20.2349033356 1.2192 0 {} 0 6 {221.h} 8.17090 0.03416 0.10450 ++ {0.0} {} {221.n} 119.99401 0.33502 0.62382 ++ {0.0} {} 24.9665622711 1.0431 0 {} 0 7 {224.h} 8.12631 0.03026 0.06152 ++ {0.0} {} {224.n} 119.33613 0.22489 0.55619 ++ {0.0} {} 17.8241958618 1.1577 0 {} 0 8 {218.h} 8.27850 0.04715 0.09406 ++ {0.0} {} {218.n} 118.92445 0.27973 0.52711 ++ {0.0} {} 18.6441001892 0.9295 0 {} 0 9 {226.h} 8.40873 0.03553 0.08480 ++ {0.0} {} {226.n} 118.49593 0.23433 0.46783 ++ {0.0} {} 16.5155105591 1.1492 0 {} 0 10 {215.h} 8.10391 0.04561 0.09398 ++ {0.0} {} {215.n} 118.34914 0.25115 0.42430 ++ {0.0} {} 15.1626996994 0.6546 0 {} 0 11 {229.h} 7.86105 0.03110 0.06119 ++ {0.0} {} {229.n} 121.01667 0.22061 0.47545 ++ {0.0} {} 16.6820373535 1.3015 0 {} 0 12 {216.h} 8.11678 0.03621 0.05129 ++ {0.0} {} {216.n} 116.84232 0.39676 0.56927 ++ {0.0} {} 10.3696527481 0.4855 0 {} 0 13 {228.h} 8.06189 0.02900 0.05550 ++ {0.0} {} {228.n} 116.31429 0.22443 0.45359 ++ {0.0} {} 11.9356870651 0.7499 0 {} 0 14 {219.h} 7.79472 0.03970 0.06812 ++ {0.0} {} {219.n} 115.37569 0.30737 0.60128 ++ {0.0} {} 17.3948841095 0.7992 0 {} 0 15 {230.h} 7.86119 0.03593 0.06880 ++ {0.0} {} {230.n} 115.18723 0.28234 0.46928 ++ {0.0} {} 15.7614898682 1.1707 0 {} 0 16 {231.h} 7.71501 0.03835 0.06346 ++ {0.0} {} {231.n} 113.89663 0.31681 0.54706 ++ {0.0} {} 13.805357933 1.0299 0 {} 0 17 {217.h} 8.51114 0.06088 0.07726 ++ {0.0} {} {217.n} 108.94164 0.25307 0.33578 ++ {0.0} {} 7.95211219788 0.3840 0 {} 0 18 {227.h} 8.49551 0.04061 0.08048 ++ {0.0} {} {227.n} 105.33215 0.26011 0.46052 ++ {0.0} {} 14.0384063721 0.9383 0 {} 0 19 {222.h} 8.40499 0.03045 0.07339 ++ {0.0} {} {222.n} 104.28668 0.31161 0.51795 ++ {0.0} {} 15.0275716782 1.1363 0 {} 0 20 {214.h} 8.20826 0.03416 0.06899 ++ {0.0} {} {214.n} 120.16768 0.33502 0.42602 ++ {0.0} {} 0.0 0.3291 0 {} 0 21 {213.h} 8.12413 0.04561 0.10807 ++ {0.0} {} {213.n} 118.27462 0.25115 0.45027 ++ {0.0} {} 0.0 0.6546 0 {} 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 2 . . N 15 HN . . 32 ppm . . . 118 . . 30757 1 stop_ save_