data_1178 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 1178 _Entry.Title ; Helix Formation and Stability in a Signal Sequence ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-03-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Martha Bruch . D. . 1178 2 C. McKnight . James . 1178 3 Lila Gierasch . M. . 1178 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 1178 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 23 1178 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 4 . . 2010-06-14 . revision BMRB 'Complete natural source information' 1178 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1178 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1178 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 1178 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 1178 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Bruch, Martha D., McKnight, C. James, Gierasch, Lila M., "Helix Formation and Stability in a Signal Sequence," Biochemistry 28, 8554-8561 (1989). ; _Citation.Title 'Helix Formation and Stability in a Signal Sequence' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 28 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 8554 _Citation.Page_last 8561 _Citation.Year 1989 _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.Entry_ID _Citation_author.Citation_ID 1 Martha Bruch . D. . 1178 1 2 C. McKnight . James . 1178 1 3 Lila Gierasch . M. . 1178 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_maltoporin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_maltoporin _Assembly.Entry_ID 1178 _Assembly.ID 1 _Assembly.Name maltoporin _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 . _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 maltoporin 1 $maltoporin . . . . . . . . . 1178 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID maltoporin system 1178 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_maltoporin _Entity.Sf_category entity _Entity.Sf_framecode maltoporin _Entity.Entry_ID 1178 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name maltoporin _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 ; MMITLRKLPLAVAVAAGVMS AQAMA ; _Entity.Polymer_seq_one_letter_code ; MMITLRKLPLAVAVAAGVMS AQAMA ; _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 1692 . "synthesized signal peptide" . . . . . 100.00 25 100.00 100.00 1.99e-05 . . . . 1178 1 2 no BMRB 448 . maltoporin . . . . . 100.00 25 100.00 100.00 1.99e-05 . . . . 1178 1 3 no BMRB 4481 . maltoporin . . . . . 100.00 25 100.00 100.00 1.99e-05 . . . . 1178 1 4 no DBJ BAB38442 . "maltose high-affinity receptor LamB [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 446 100.00 100.00 5.47e-06 . . . . 1178 1 5 no DBJ BAE78038 . "maltose outer membrane porin [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 446 100.00 100.00 5.47e-06 . . . . 1178 1 6 no DBJ BAG79851 . "phage lambda receptor protein [Escherichia coli SE11]" . . . . . 100.00 446 100.00 100.00 5.47e-06 . . . . 1178 1 7 no DBJ BAI28298 . "maltose outer membrane porin [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 446 100.00 100.00 5.47e-06 . . . . 1178 1 8 no DBJ BAI33475 . "maltose outer membrane porin [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 446 100.00 100.00 5.47e-06 . . . . 1178 1 9 no EMBL CAA23574 . "unnamed protein product [Escherichia coli]" . . . . . 100.00 35 100.00 100.00 1.47e-05 . . . . 1178 1 10 no EMBL CAA23575 . "unnamed protein product [Escherichia coli]" . . . . . 100.00 446 100.00 100.00 5.47e-06 . . . . 1178 1 11 no EMBL CAA38187 . "lamB(malL) [Salmonella enterica subsp. enterica serovar Typhimurium]" . . . . . 100.00 452 100.00 100.00 5.53e-06 . . . . 1178 1 12 no EMBL CAD09215 . "maltoporin precursor [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 100.00 452 100.00 100.00 5.53e-06 . . . . 1178 1 13 no EMBL CAP78496 . "Maltoporin [Escherichia coli LF82]" . . . . . 100.00 446 100.00 100.00 5.47e-06 . . . . 1178 1 14 no GB AAA24059 . "maltoporin precursor, partial [Escherichia coli]" . . . . . 100.00 156 100.00 100.00 8.20e-07 . . . . 1178 1 15 no GB AAA24060 . "lambda receptor [Escherichia coli]" . . . . . 100.00 446 100.00 100.00 5.47e-06 . . . . 1178 1 16 no GB AAB59058 . "lambda receptor protein [Escherichia coli]" . . . . . 100.00 446 100.00 100.00 5.47e-06 . . . . 1178 1 17 no GB AAC41396 . "lambda receptor precursor, partial [Escherichia coli]" . . . . . 100.00 35 100.00 100.00 1.47e-05 . . . . 1178 1 18 no GB AAC43130 . "phage lambda receptor protein [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 446 100.00 100.00 5.47e-06 . . . . 1178 1 19 no PIR AF1014 . "maltoporin precursor [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" . . . . . 100.00 452 100.00 100.00 5.53e-06 . . . . 1178 1 20 no PRF 1307198A . maltoporin . . . . . 100.00 156 100.00 100.00 8.20e-07 . . . . 1178 1 21 no REF NP_313046 . "maltoporin [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 446 100.00 100.00 5.47e-06 . . . . 1178 1 22 no REF NP_418460 . "maltose outer membrane porin (maltoporin) [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 446 100.00 100.00 5.47e-06 . . . . 1178 1 23 no REF NP_458529 . "maltoporin [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 100.00 452 100.00 100.00 5.53e-06 . . . . 1178 1 24 no REF NP_463096 . "maltoporin [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 100.00 452 100.00 100.00 5.53e-06 . . . . 1178 1 25 no REF NP_709883 . "maltoporin [Shigella flexneri 2a str. 301]" . . . . . 96.00 445 100.00 100.00 3.40e-05 . . . . 1178 1 26 no SP A1AIL4 . "RecName: Full=Maltoporin; AltName: Full=Maltose-inducible porin; Flags: Precursor" . . . . . 100.00 446 100.00 100.00 5.47e-06 . . . . 1178 1 27 no SP A7ZUQ8 . "RecName: Full=Maltoporin; AltName: Full=Maltose-inducible porin; Flags: Precursor" . . . . . 100.00 446 100.00 100.00 5.47e-06 . . . . 1178 1 28 no SP A8A7D6 . "RecName: Full=Maltoporin; AltName: Full=Maltose-inducible porin; Flags: Precursor" . . . . . 100.00 446 100.00 100.00 5.47e-06 . . . . 1178 1 29 no SP A8AN92 . "RecName: Full=Maltoporin; AltName: Full=Maltose-inducible porin; Flags: Precursor" . . . . . 96.00 449 100.00 100.00 3.42e-05 . . . . 1178 1 30 no SP A9N1K8 . "RecName: Full=Maltoporin; AltName: Full=Maltose-inducible porin; Flags: Precursor" . . . . . 100.00 452 100.00 100.00 5.53e-06 . . . . 1178 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID maltoporin common 1178 1 'residues 1-25' variant 1178 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 1178 1 2 . MET . 1178 1 3 . ILE . 1178 1 4 . THR . 1178 1 5 . LEU . 1178 1 6 . ARG . 1178 1 7 . LYS . 1178 1 8 . LEU . 1178 1 9 . PRO . 1178 1 10 . LEU . 1178 1 11 . ALA . 1178 1 12 . VAL . 1178 1 13 . ALA . 1178 1 14 . VAL . 1178 1 15 . ALA . 1178 1 16 . ALA . 1178 1 17 . GLY . 1178 1 18 . VAL . 1178 1 19 . MET . 1178 1 20 . SER . 1178 1 21 . ALA . 1178 1 22 . GLN . 1178 1 23 . ALA . 1178 1 24 . MET . 1178 1 25 . ALA . 1178 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 1178 1 . MET 2 2 1178 1 . ILE 3 3 1178 1 . THR 4 4 1178 1 . LEU 5 5 1178 1 . ARG 6 6 1178 1 . LYS 7 7 1178 1 . LEU 8 8 1178 1 . PRO 9 9 1178 1 . LEU 10 10 1178 1 . ALA 11 11 1178 1 . VAL 12 12 1178 1 . ALA 13 13 1178 1 . VAL 14 14 1178 1 . ALA 15 15 1178 1 . ALA 16 16 1178 1 . GLY 17 17 1178 1 . VAL 18 18 1178 1 . MET 19 19 1178 1 . SER 20 20 1178 1 . ALA 21 21 1178 1 . GLN 22 22 1178 1 . ALA 23 23 1178 1 . MET 24 24 1178 1 . ALA 25 25 1178 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 1178 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $maltoporin . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 1178 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 1178 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $maltoporin . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1178 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 1178 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 1178 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4 . na 1178 1 temperature 323 . K 1178 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 1178 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 1178 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 1178 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 1178 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 1178 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 1178 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H . CF3CD2OD CH2 . . . . ppm 3.88 . . . . . . 1 $entry_citation . . 1 $entry_citation 1178 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 1178 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 1178 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 MET H H 1 8.43 . . 1 . . . . . . . . 1178 1 2 . 1 1 3 3 ILE H H 1 7.89 . . 1 . . . . . . . . 1178 1 3 . 1 1 4 4 THR H H 1 7.68 . . 1 . . . . . . . . 1178 1 4 . 1 1 5 5 LEU H H 1 7.74 . . 1 . . . . . . . . 1178 1 5 . 1 1 6 6 ARG H H 1 7.79 . . 1 . . . . . . . . 1178 1 6 . 1 1 7 7 LYS H H 1 7.75 . . 1 . . . . . . . . 1178 1 7 . 1 1 8 8 LEU H H 1 7.62 . . 1 . . . . . . . . 1178 1 8 . 1 1 10 10 LEU H H 1 7.66 . . 1 . . . . . . . . 1178 1 9 . 1 1 11 11 ALA H H 1 7.79 . . 1 . . . . . . . . 1178 1 10 . 1 1 12 12 VAL H H 1 7.33 . . 1 . . . . . . . . 1178 1 11 . 1 1 13 13 ALA H H 1 7.6 . . 1 . . . . . . . . 1178 1 12 . 1 1 14 14 VAL H H 1 8.11 . . 1 . . . . . . . . 1178 1 13 . 1 1 15 15 ALA H H 1 7.81 . . 1 . . . . . . . . 1178 1 14 . 1 1 16 16 ALA H H 1 8.39 . . 1 . . . . . . . . 1178 1 15 . 1 1 17 17 GLY H H 1 8 . . 1 . . . . . . . . 1178 1 16 . 1 1 18 18 VAL H H 1 8.09 . . 1 . . . . . . . . 1178 1 17 . 1 1 19 19 MET H H 1 8.21 . . 1 . . . . . . . . 1178 1 18 . 1 1 20 20 SER H H 1 7.94 . . 1 . . . . . . . . 1178 1 19 . 1 1 21 21 ALA H H 1 7.81 . . 1 . . . . . . . . 1178 1 20 . 1 1 22 22 GLN H H 1 7.92 . . 1 . . . . . . . . 1178 1 21 . 1 1 23 23 ALA H H 1 7.76 . . 1 . . . . . . . . 1178 1 22 . 1 1 24 24 MET H H 1 7.68 . . 1 . . . . . . . . 1178 1 23 . 1 1 25 25 ALA H H 1 7.69 . . 1 . . . . . . . . 1178 1 stop_ save_