data_448 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 448 _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. . 448 2 C. McKnight . James . 448 3 Lila Gierasch . M. . 448 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 448 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 168 448 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 . . 2010-06-11 . revision BMRB 'Complete natural source information' 448 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 448 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 448 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 448 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 448 _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. . 448 1 2 C. McKnight . James . 448 1 3 Lila Gierasch . M. . 448 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_maltoporin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_maltoporin _Assembly.Entry_ID 448 _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 . . . . . . . . . 448 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID maltoporin system 448 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_maltoporin _Entity.Sf_category entity _Entity.Sf_framecode maltoporin _Entity.Entry_ID 448 _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 . _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 2015-11-24 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 1178 . maltoporin . . . . . 100.00 25 100.00 100.00 1.99e-05 . . . . 448 1 2 no BMRB 1692 . "synthesized signal peptide" . . . . . 100.00 25 100.00 100.00 1.99e-05 . . . . 448 1 3 no BMRB 4481 . maltoporin . . . . . 100.00 25 100.00 100.00 1.99e-05 . . . . 448 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 . . . . 448 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 . . . . 448 1 6 no DBJ BAG79851 . "phage lambda receptor protein [Escherichia coli SE11]" . . . . . 100.00 446 100.00 100.00 5.47e-06 . . . . 448 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 . . . . 448 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 . . . . 448 1 9 no EMBL CAA23574 . "unnamed protein product [Escherichia coli]" . . . . . 100.00 35 100.00 100.00 1.47e-05 . . . . 448 1 10 no EMBL CAA23575 . "unnamed protein product [Escherichia coli]" . . . . . 100.00 446 100.00 100.00 5.47e-06 . . . . 448 1 11 no EMBL CAA38187 . "lamB(malL) [Salmonella enterica subsp. enterica serovar Typhimurium]" . . . . . 100.00 452 100.00 100.00 5.53e-06 . . . . 448 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 . . . . 448 1 13 no EMBL CAP78496 . "Maltoporin [Escherichia coli LF82]" . . . . . 100.00 446 100.00 100.00 5.47e-06 . . . . 448 1 14 no GB AAA24059 . "maltoporin precursor, partial [Escherichia coli]" . . . . . 100.00 156 100.00 100.00 8.20e-07 . . . . 448 1 15 no GB AAA24060 . "lambda receptor [Escherichia coli]" . . . . . 100.00 446 100.00 100.00 5.47e-06 . . . . 448 1 16 no GB AAB59058 . "lambda receptor protein [Escherichia coli]" . . . . . 100.00 446 100.00 100.00 5.47e-06 . . . . 448 1 17 no GB AAC41396 . "lambda receptor precursor, partial [Escherichia coli]" . . . . . 100.00 35 100.00 100.00 1.47e-05 . . . . 448 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 . . . . 448 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 . . . . 448 1 20 no PRF 1307198A . maltoporin . . . . . 100.00 156 100.00 100.00 8.20e-07 . . . . 448 1 21 no REF NP_313046 . "maltoporin [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 446 100.00 100.00 5.47e-06 . . . . 448 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 . . . . 448 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 . . . . 448 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 . . . . 448 1 25 no REF NP_709883 . "maltoporin [Shigella flexneri 2a str. 301]" . . . . . 96.00 445 100.00 100.00 3.40e-05 . . . . 448 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 . . . . 448 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 . . . . 448 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 . . . . 448 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 . . . . 448 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 . . . . 448 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID maltoporin common 448 1 'residues 1-25' variant 448 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 . 448 1 2 . MET . 448 1 3 . ILE . 448 1 4 . THR . 448 1 5 . LEU . 448 1 6 . ARG . 448 1 7 . LYS . 448 1 8 . LEU . 448 1 9 . PRO . 448 1 10 . LEU . 448 1 11 . ALA . 448 1 12 . VAL . 448 1 13 . ALA . 448 1 14 . VAL . 448 1 15 . ALA . 448 1 16 . ALA . 448 1 17 . GLY . 448 1 18 . VAL . 448 1 19 . MET . 448 1 20 . SER . 448 1 21 . ALA . 448 1 22 . GLN . 448 1 23 . ALA . 448 1 24 . MET . 448 1 25 . ALA . 448 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 1 448 1 . MET 2 2 448 1 . ILE 3 3 448 1 . THR 4 4 448 1 . LEU 5 5 448 1 . ARG 6 6 448 1 . LYS 7 7 448 1 . LEU 8 8 448 1 . PRO 9 9 448 1 . LEU 10 10 448 1 . ALA 11 11 448 1 . VAL 12 12 448 1 . ALA 13 13 448 1 . VAL 14 14 448 1 . ALA 15 15 448 1 . ALA 16 16 448 1 . GLY 17 17 448 1 . VAL 18 18 448 1 . MET 19 19 448 1 . SER 20 20 448 1 . ALA 21 21 448 1 . GLN 22 22 448 1 . ALA 23 23 448 1 . MET 24 24 448 1 . ALA 25 25 448 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 448 _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 generic . . . . . . . . . . . . . . . . . . . . 448 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 448 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 448 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 448 _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 448 _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 7.5 . n/a 448 1 temperature 298 . K 448 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 448 _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 448 _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' . . 448 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 448 _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 . . . . . . . . . . . . . . . . 448 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 448 _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 448 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 448 _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 . 448 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 4.09 . . 1 . . . . . . . . 448 1 2 . 1 1 1 1 MET HB2 H 1 2.12 . . 1 . . . . . . . . 448 1 3 . 1 1 1 1 MET HB3 H 1 2.12 . . 1 . . . . . . . . 448 1 4 . 1 1 1 1 MET HG2 H 1 2.54 . . 1 . . . . . . . . 448 1 5 . 1 1 1 1 MET HG3 H 1 2.54 . . 1 . . . . . . . . 448 1 6 . 1 1 2 2 MET H H 1 8.52 . . 1 . . . . . . . . 448 1 7 . 1 1 2 2 MET HA H 1 4.54 . . 1 . . . . . . . . 448 1 8 . 1 1 2 2 MET HB2 H 1 1.97 . . 2 . . . . . . . . 448 1 9 . 1 1 2 2 MET HB3 H 1 2.03 . . 2 . . . . . . . . 448 1 10 . 1 1 2 2 MET HG2 H 1 2.52 . . 1 . . . . . . . . 448 1 11 . 1 1 2 2 MET HG3 H 1 2.52 . . 1 . . . . . . . . 448 1 12 . 1 1 3 3 ILE H H 1 8 . . 1 . . . . . . . . 448 1 13 . 1 1 3 3 ILE HA H 1 4.16 . . 1 . . . . . . . . 448 1 14 . 1 1 3 3 ILE HB H 1 1.81 . . 1 . . . . . . . . 448 1 15 . 1 1 3 3 ILE HD11 H 1 .85 . . 1 . . . . . . . . 448 1 16 . 1 1 3 3 ILE HD12 H 1 .85 . . 1 . . . . . . . . 448 1 17 . 1 1 3 3 ILE HD13 H 1 .85 . . 1 . . . . . . . . 448 1 18 . 1 1 4 4 THR H H 1 7.71 . . 1 . . . . . . . . 448 1 19 . 1 1 4 4 THR HA H 1 4.3 . . 1 . . . . . . . . 448 1 20 . 1 1 4 4 THR HB H 1 4.17 . . 1 . . . . . . . . 448 1 21 . 1 1 4 4 THR HG21 H 1 1.15 . . 1 . . . . . . . . 448 1 22 . 1 1 4 4 THR HG22 H 1 1.15 . . 1 . . . . . . . . 448 1 23 . 1 1 4 4 THR HG23 H 1 1.15 . . 1 . . . . . . . . 448 1 24 . 1 1 5 5 LEU H H 1 7.84 . . 1 . . . . . . . . 448 1 25 . 1 1 5 5 LEU HA H 1 4.27 . . 1 . . . . . . . . 448 1 26 . 1 1 5 5 LEU HB2 H 1 1.59 . . 1 . . . . . . . . 448 1 27 . 1 1 5 5 LEU HB3 H 1 1.59 . . 1 . . . . . . . . 448 1 28 . 1 1 5 5 LEU HG H 1 1.59 . . 1 . . . . . . . . 448 1 29 . 1 1 5 5 LEU HD11 H 1 .82 . . 2 . . . . . . . . 448 1 30 . 1 1 5 5 LEU HD12 H 1 .82 . . 2 . . . . . . . . 448 1 31 . 1 1 5 5 LEU HD13 H 1 .82 . . 2 . . . . . . . . 448 1 32 . 1 1 5 5 LEU HD21 H 1 .89 . . 2 . . . . . . . . 448 1 33 . 1 1 5 5 LEU HD22 H 1 .89 . . 2 . . . . . . . . 448 1 34 . 1 1 5 5 LEU HD23 H 1 .89 . . 2 . . . . . . . . 448 1 35 . 1 1 6 6 ARG H H 1 7.86 . . 1 . . . . . . . . 448 1 36 . 1 1 6 6 ARG HA H 1 4.21 . . 1 . . . . . . . . 448 1 37 . 1 1 6 6 ARG HB2 H 1 1.74 . . 2 . . . . . . . . 448 1 38 . 1 1 6 6 ARG HB3 H 1 1.82 . . 2 . . . . . . . . 448 1 39 . 1 1 6 6 ARG HG2 H 1 1.6 . . 2 . . . . . . . . 448 1 40 . 1 1 6 6 ARG HG3 H 1 1.64 . . 2 . . . . . . . . 448 1 41 . 1 1 6 6 ARG HD2 H 1 3.13 . . 1 . . . . . . . . 448 1 42 . 1 1 6 6 ARG HD3 H 1 3.13 . . 1 . . . . . . . . 448 1 43 . 1 1 7 7 LYS H H 1 7.81 . . 1 . . . . . . . . 448 1 44 . 1 1 7 7 LYS HA H 1 4.29 . . 1 . . . . . . . . 448 1 45 . 1 1 7 7 LYS HB2 H 1 1.71 . . 2 . . . . . . . . 448 1 46 . 1 1 7 7 LYS HB3 H 1 1.85 . . 2 . . . . . . . . 448 1 47 . 1 1 7 7 LYS HG2 H 1 1.35 . . 2 . . . . . . . . 448 1 48 . 1 1 7 7 LYS HG3 H 1 1.43 . . 2 . . . . . . . . 448 1 49 . 1 1 7 7 LYS HD2 H 1 1.64 . . 1 . . . . . . . . 448 1 50 . 1 1 7 7 LYS HD3 H 1 1.64 . . 1 . . . . . . . . 448 1 51 . 1 1 7 7 LYS HE2 H 1 2.92 . . 1 . . . . . . . . 448 1 52 . 1 1 7 7 LYS HE3 H 1 2.92 . . 1 . . . . . . . . 448 1 53 . 1 1 8 8 LEU H H 1 7.68 . . 1 . . . . . . . . 448 1 54 . 1 1 8 8 LEU HA H 1 4.54 . . 1 . . . . . . . . 448 1 55 . 1 1 8 8 LEU HB2 H 1 1.6 . . 1 . . . . . . . . 448 1 56 . 1 1 8 8 LEU HB3 H 1 1.6 . . 1 . . . . . . . . 448 1 57 . 1 1 8 8 LEU HG H 1 1.52 . . 1 . . . . . . . . 448 1 58 . 1 1 8 8 LEU HD11 H 1 .85 . . 1 . . . . . . . . 448 1 59 . 1 1 8 8 LEU HD12 H 1 .85 . . 1 . . . . . . . . 448 1 60 . 1 1 8 8 LEU HD13 H 1 .85 . . 1 . . . . . . . . 448 1 61 . 1 1 8 8 LEU HD21 H 1 .85 . . 1 . . . . . . . . 448 1 62 . 1 1 8 8 LEU HD22 H 1 .85 . . 1 . . . . . . . . 448 1 63 . 1 1 8 8 LEU HD23 H 1 .85 . . 1 . . . . . . . . 448 1 64 . 1 1 9 9 PRO HA H 1 4.37 . . 1 . . . . . . . . 448 1 65 . 1 1 9 9 PRO HB2 H 1 1.83 . . 2 . . . . . . . . 448 1 66 . 1 1 9 9 PRO HB3 H 1 2.35 . . 2 . . . . . . . . 448 1 67 . 1 1 9 9 PRO HG2 H 1 2 . . 1 . . . . . . . . 448 1 68 . 1 1 9 9 PRO HG3 H 1 2 . . 1 . . . . . . . . 448 1 69 . 1 1 9 9 PRO HD2 H 1 3.48 . . 1 . . . . . . . . 448 1 70 . 1 1 9 9 PRO HD3 H 1 3.48 . . 1 . . . . . . . . 448 1 71 . 1 1 10 10 LEU H H 1 7.76 . . 1 . . . . . . . . 448 1 72 . 1 1 10 10 LEU HA H 1 4.08 . . 1 . . . . . . . . 448 1 73 . 1 1 10 10 LEU HB2 H 1 1.66 . . 1 . . . . . . . . 448 1 74 . 1 1 10 10 LEU HB3 H 1 1.66 . . 1 . . . . . . . . 448 1 75 . 1 1 10 10 LEU HG H 1 1.6 . . 1 . . . . . . . . 448 1 76 . 1 1 10 10 LEU HD11 H 1 .85 . . 2 . . . . . . . . 448 1 77 . 1 1 10 10 LEU HD12 H 1 .85 . . 2 . . . . . . . . 448 1 78 . 1 1 10 10 LEU HD13 H 1 .85 . . 2 . . . . . . . . 448 1 79 . 1 1 10 10 LEU HD21 H 1 .9 . . 2 . . . . . . . . 448 1 80 . 1 1 10 10 LEU HD22 H 1 .9 . . 2 . . . . . . . . 448 1 81 . 1 1 10 10 LEU HD23 H 1 .9 . . 2 . . . . . . . . 448 1 82 . 1 1 11 11 ALA H H 1 7.88 . . 1 . . . . . . . . 448 1 83 . 1 1 11 11 ALA HA H 1 3.94 . . 1 . . . . . . . . 448 1 84 . 1 1 11 11 ALA HB1 H 1 1.39 . . 1 . . . . . . . . 448 1 85 . 1 1 11 11 ALA HB2 H 1 1.39 . . 1 . . . . . . . . 448 1 86 . 1 1 11 11 ALA HB3 H 1 1.39 . . 1 . . . . . . . . 448 1 87 . 1 1 12 12 VAL H H 1 7.39 . . 1 . . . . . . . . 448 1 88 . 1 1 12 12 VAL HA H 1 3.64 . . 1 . . . . . . . . 448 1 89 . 1 1 12 12 VAL HB H 1 2.04 . . 1 . . . . . . . . 448 1 90 . 1 1 12 12 VAL HG11 H 1 .92 . . 2 . . . . . . . . 448 1 91 . 1 1 12 12 VAL HG12 H 1 .92 . . 2 . . . . . . . . 448 1 92 . 1 1 12 12 VAL HG13 H 1 .92 . . 2 . . . . . . . . 448 1 93 . 1 1 12 12 VAL HG21 H 1 .96 . . 2 . . . . . . . . 448 1 94 . 1 1 12 12 VAL HG22 H 1 .96 . . 2 . . . . . . . . 448 1 95 . 1 1 12 12 VAL HG23 H 1 .96 . . 2 . . . . . . . . 448 1 96 . 1 1 13 13 ALA H H 1 7.63 . . 1 . . . . . . . . 448 1 97 . 1 1 13 13 ALA HA H 1 3.98 . . 1 . . . . . . . . 448 1 98 . 1 1 13 13 ALA HB1 H 1 1.44 . . 1 . . . . . . . . 448 1 99 . 1 1 13 13 ALA HB2 H 1 1.44 . . 1 . . . . . . . . 448 1 100 . 1 1 13 13 ALA HB3 H 1 1.44 . . 1 . . . . . . . . 448 1 101 . 1 1 14 14 VAL H H 1 8.3 . . 1 . . . . . . . . 448 1 102 . 1 1 14 14 VAL HA H 1 3.66 . . 1 . . . . . . . . 448 1 103 . 1 1 14 14 VAL HB H 1 2.04 . . 1 . . . . . . . . 448 1 104 . 1 1 14 14 VAL HG11 H 1 .87 . . 2 . . . . . . . . 448 1 105 . 1 1 14 14 VAL HG12 H 1 .87 . . 2 . . . . . . . . 448 1 106 . 1 1 14 14 VAL HG13 H 1 .87 . . 2 . . . . . . . . 448 1 107 . 1 1 14 14 VAL HG21 H 1 .97 . . 2 . . . . . . . . 448 1 108 . 1 1 14 14 VAL HG22 H 1 .97 . . 2 . . . . . . . . 448 1 109 . 1 1 14 14 VAL HG23 H 1 .97 . . 2 . . . . . . . . 448 1 110 . 1 1 15 15 ALA H H 1 7.87 . . 1 . . . . . . . . 448 1 111 . 1 1 15 15 ALA HA H 1 3.98 . . 1 . . . . . . . . 448 1 112 . 1 1 15 15 ALA HB1 H 1 1.46 . . 1 . . . . . . . . 448 1 113 . 1 1 15 15 ALA HB2 H 1 1.46 . . 1 . . . . . . . . 448 1 114 . 1 1 15 15 ALA HB3 H 1 1.46 . . 1 . . . . . . . . 448 1 115 . 1 1 16 16 ALA H H 1 8.55 . . 1 . . . . . . . . 448 1 116 . 1 1 16 16 ALA HA H 1 4.05 . . 1 . . . . . . . . 448 1 117 . 1 1 16 16 ALA HB1 H 1 1.42 . . 1 . . . . . . . . 448 1 118 . 1 1 16 16 ALA HB2 H 1 1.42 . . 1 . . . . . . . . 448 1 119 . 1 1 16 16 ALA HB3 H 1 1.42 . . 1 . . . . . . . . 448 1 120 . 1 1 17 17 GLY H H 1 8.06 . . 1 . . . . . . . . 448 1 121 . 1 1 17 17 GLY HA2 H 1 3.81 . . 2 . . . . . . . . 448 1 122 . 1 1 17 17 GLY HA3 H 1 3.92 . . 2 . . . . . . . . 448 1 123 . 1 1 18 18 VAL H H 1 8.26 . . 1 . . . . . . . . 448 1 124 . 1 1 18 18 VAL HA H 1 3.74 . . 1 . . . . . . . . 448 1 125 . 1 1 18 18 VAL HB H 1 2.15 . . 1 . . . . . . . . 448 1 126 . 1 1 18 18 VAL HG11 H 1 .89 . . 2 . . . . . . . . 448 1 127 . 1 1 18 18 VAL HG12 H 1 .89 . . 2 . . . . . . . . 448 1 128 . 1 1 18 18 VAL HG13 H 1 .89 . . 2 . . . . . . . . 448 1 129 . 1 1 18 18 VAL HG21 H 1 .99 . . 2 . . . . . . . . 448 1 130 . 1 1 18 18 VAL HG22 H 1 .99 . . 2 . . . . . . . . 448 1 131 . 1 1 18 18 VAL HG23 H 1 .99 . . 2 . . . . . . . . 448 1 132 . 1 1 19 19 MET H H 1 8.38 . . 1 . . . . . . . . 448 1 133 . 1 1 19 19 MET HA H 1 4.23 . . 1 . . . . . . . . 448 1 134 . 1 1 19 19 MET HB2 H 1 2.01 . . 2 . . . . . . . . 448 1 135 . 1 1 19 19 MET HB3 H 1 2.11 . . 2 . . . . . . . . 448 1 136 . 1 1 19 19 MET HG2 H 1 2.54 . . 2 . . . . . . . . 448 1 137 . 1 1 19 19 MET HG3 H 1 2.62 . . 2 . . . . . . . . 448 1 138 . 1 1 20 20 SER H H 1 8.05 . . 1 . . . . . . . . 448 1 139 . 1 1 20 20 SER HA H 1 4.23 . . 1 . . . . . . . . 448 1 140 . 1 1 20 20 SER HB2 H 1 3.91 . . 2 . . . . . . . . 448 1 141 . 1 1 20 20 SER HB3 H 1 4.01 . . 2 . . . . . . . . 448 1 142 . 1 1 21 21 ALA H H 1 7.86 . . 1 . . . . . . . . 448 1 143 . 1 1 21 21 ALA HA H 1 4.15 . . 1 . . . . . . . . 448 1 144 . 1 1 21 21 ALA HB1 H 1 1.46 . . 1 . . . . . . . . 448 1 145 . 1 1 21 21 ALA HB2 H 1 1.46 . . 1 . . . . . . . . 448 1 146 . 1 1 21 21 ALA HB3 H 1 1.46 . . 1 . . . . . . . . 448 1 147 . 1 1 22 22 GLN H H 1 8 . . 1 . . . . . . . . 448 1 148 . 1 1 22 22 GLN HA H 1 4.11 . . 1 . . . . . . . . 448 1 149 . 1 1 22 22 GLN HB2 H 1 2.09 . . 1 . . . . . . . . 448 1 150 . 1 1 22 22 GLN HB3 H 1 2.09 . . 1 . . . . . . . . 448 1 151 . 1 1 22 22 GLN HG2 H 1 2.39 . . 2 . . . . . . . . 448 1 152 . 1 1 22 22 GLN HG3 H 1 2.45 . . 2 . . . . . . . . 448 1 153 . 1 1 23 23 ALA H H 1 7.83 . . 1 . . . . . . . . 448 1 154 . 1 1 23 23 ALA HA H 1 4.2 . . 1 . . . . . . . . 448 1 155 . 1 1 23 23 ALA HB1 H 1 1.43 . . 1 . . . . . . . . 448 1 156 . 1 1 23 23 ALA HB2 H 1 1.43 . . 1 . . . . . . . . 448 1 157 . 1 1 23 23 ALA HB3 H 1 1.43 . . 1 . . . . . . . . 448 1 158 . 1 1 24 24 MET H H 1 7.71 . . 1 . . . . . . . . 448 1 159 . 1 1 24 24 MET HA H 1 4.42 . . 1 . . . . . . . . 448 1 160 . 1 1 24 24 MET HB2 H 1 2.05 . . 2 . . . . . . . . 448 1 161 . 1 1 24 24 MET HB3 H 1 2.11 . . 2 . . . . . . . . 448 1 162 . 1 1 24 24 MET HG2 H 1 2.55 . . 2 . . . . . . . . 448 1 163 . 1 1 24 24 MET HG3 H 1 2.66 . . 2 . . . . . . . . 448 1 164 . 1 1 25 25 ALA H H 1 7.73 . . 1 . . . . . . . . 448 1 165 . 1 1 25 25 ALA HA H 1 4.3 . . 1 . . . . . . . . 448 1 166 . 1 1 25 25 ALA HB1 H 1 1.42 . . 1 . . . . . . . . 448 1 167 . 1 1 25 25 ALA HB2 H 1 1.42 . . 1 . . . . . . . . 448 1 168 . 1 1 25 25 ALA HB3 H 1 1.42 . . 1 . . . . . . . . 448 1 stop_ save_