data_7282 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7282 _Entry.Title ; Design of a-helical peptide based on conformationally restricted libraries ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-08-31 _Entry.Accession_date 2006-08-31 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version production.3.0.2.8 _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 David Pantoja-Uceda . . . 7282 2 Antonio Pineda-Lucena . . . 7282 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7282 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 34 7282 '1H chemical shifts' 106 7282 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 . . 2008-07-17 2006-08-31 update BMRB 'complete entry citation' 7282 1 . . 2008-05-22 2006-08-31 original author 'original release' 7282 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2I9M 'BMRB Entry Tracking System' 7282 . 7283 MHB4A 7282 . 7284 MHB8A 7282 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7282 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18247449 _Citation.Full_citation . _Citation.Title 'Design of a bivalent peptide with two independent elements of secondary structure able to fold autonomously' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Pept. Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 7 _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 845 _Citation.Page_last 854 _Citation.Year 2008 _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 David Pantoja-Uceda . . . 7282 1 2 . Pastor M. T. . 7282 1 3 Jesus Salgado . . . 7282 1 4 Antonio Pineda-Lucena . . . 7282 1 5 Enrique Perez-Paya . . . 7282 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7282 _Assembly.ID 1 _Assembly.Name MHA6 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _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 MHA6 1 $MH6A . . yes native no no . . . 7282 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MH6A _Entity.Sf_category entity _Entity.Sf_framecode MH6A _Entity.Entry_ID 7282 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MH6A _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 SAAEAYAKRIAEAMAKG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 2014-05-12 loop_ _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 no BMRB 7283 . MHB4A . . . . . 100.00 33 100.00 100.00 1.59e+00 . . . . 7282 1 no BMRB 7284 . MHB8A . . . . . 100.00 37 100.00 100.00 1.29e+00 . . . . 7282 1 no PDB 2I9M . "Design Of A-Helix Based On Conformationally Restricted Libraries" . . . . . 100.00 17 100.00 100.00 2.05e+00 . . . . 7282 1 no PDB 2I9N . "Design Of Bivalent Miniprotein Consisting Of Two Independent Elements, A B-Hairpin Peptide And A-Helix Peptide, Tethered By Fou" . . . . . 100.00 33 100.00 100.00 1.53e+00 . . . . 7282 1 no PDB 2I9O . "Design Of Bivalent Miniprotein Consisting Of Two Independent Elements, A B-Hairpin Peptide And A-Helix Peptide, Tethered By Eig" . . . . . 100.00 37 100.00 100.00 1.29e+00 . . . . 7282 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 17 SER . 7282 1 2 18 ALA . 7282 1 3 19 ALA . 7282 1 4 20 GLU . 7282 1 5 21 ALA . 7282 1 6 22 TYR . 7282 1 7 23 ALA . 7282 1 8 24 LYS . 7282 1 9 25 ARG . 7282 1 10 26 ILE . 7282 1 11 27 ALA . 7282 1 12 28 GLU . 7282 1 13 29 ALA . 7282 1 14 30 MET . 7282 1 15 31 ALA . 7282 1 16 32 LYS . 7282 1 17 33 GLY . 7282 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 7282 1 . ALA 2 2 7282 1 . ALA 3 3 7282 1 . GLU 4 4 7282 1 . ALA 5 5 7282 1 . TYR 6 6 7282 1 . ALA 7 7 7282 1 . LYS 8 8 7282 1 . ARG 9 9 7282 1 . ILE 10 10 7282 1 . ALA 11 11 7282 1 . GLU 12 12 7282 1 . ALA 13 13 7282 1 . MET 14 14 7282 1 . ALA 15 15 7282 1 . LYS 16 16 7282 1 . GLY 17 17 7282 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 7282 _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 $MH6A . . . no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7282 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 7282 _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 $MH6A . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7282 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7282 _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 . 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 MH6A . . . 1 $MH6A . protein 1.5 . . mM . . . . 7282 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7282 _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 5.0 0.1 pH 7282 1 temperature 283.0 0.1 K 7282 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600Mhz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600Mhz _NMR_spectrometer.Entry_ID 7282 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AV _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 7282 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600Mhz . . . . . . . . . . . . . . . . 7282 1 2 '2D TOCSY' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600Mhz . . . . . . . . . . . . . . . . 7282 1 3 '2D 13C-HSQC' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600Mhz . . . . . . . . . . . . . . . . 7282 1 stop_ save_ save_2D_NOESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_NOESY _NMR_spec_expt.Entry_ID 7282 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600Mhz _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_2D_TOCSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_TOCSY _NMR_spec_expt.Entry_ID 7282 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600Mhz _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_2D_13C-HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_13C-HSQC _NMR_spec_expt.Entry_ID 7282 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D 13C-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600Mhz _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7282 _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 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 7282 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 7282 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7282 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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_1 isotropic 7282 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 SER H H 1 8.483 0.01 . 1 . . . . 17 SER H . 7282 1 2 . 1 1 1 1 SER HA H 1 4.381 0.01 . 1 . . . . 17 SER HA . 7282 1 3 . 1 1 1 1 SER HB2 H 1 4.031 0.01 . 2 . . . . 17 SER HB2 . 7282 1 4 . 1 1 1 1 SER HB3 H 1 3.877 0.01 . 2 . . . . 17 SER HB3 . 7282 1 5 . 1 1 1 1 SER CA C 13 58.941 0.1 . 1 . . . . 17 SER CA . 7282 1 6 . 1 1 1 1 SER CB C 13 63.905 0.1 . 1 . . . . 17 SER CB . 7282 1 7 . 1 1 2 2 ALA H H 1 8.855 0.01 . 1 . . . . 18 ALA H . 7282 1 8 . 1 1 2 2 ALA HA H 1 4.220 0.01 . 1 . . . . 18 ALA HA . 7282 1 9 . 1 1 2 2 ALA HB1 H 1 1.404 0.01 . 1 . . . . 18 ALA HB . 7282 1 10 . 1 1 2 2 ALA HB2 H 1 1.404 0.01 . 1 . . . . 18 ALA HB . 7282 1 11 . 1 1 2 2 ALA HB3 H 1 1.404 0.01 . 1 . . . . 18 ALA HB . 7282 1 12 . 1 1 2 2 ALA CA C 13 54.450 0.1 . 1 . . . . 18 ALA CA . 7282 1 13 . 1 1 3 3 ALA H H 1 8.407 0.01 . 1 . . . . 19 ALA H . 7282 1 14 . 1 1 3 3 ALA HA H 1 4.204 0.01 . 1 . . . . 19 ALA HA . 7282 1 15 . 1 1 3 3 ALA HB1 H 1 1.400 0.01 . 1 . . . . 19 ALA HB . 7282 1 16 . 1 1 3 3 ALA HB2 H 1 1.400 0.01 . 1 . . . . 19 ALA HB . 7282 1 17 . 1 1 3 3 ALA HB3 H 1 1.400 0.01 . 1 . . . . 19 ALA HB . 7282 1 18 . 1 1 3 3 ALA CA C 13 54.420 0.1 . 1 . . . . 19 ALA CA . 7282 1 19 . 1 1 4 4 GLU H H 1 8.106 0.01 . 1 . . . . 20 GLU H . 7282 1 20 . 1 1 4 4 GLU HA H 1 4.084 0.01 . 1 . . . . 20 GLU HA . 7282 1 21 . 1 1 4 4 GLU HB2 H 1 2.069 0.01 . 2 . . . . 20 GLU HB2 . 7282 1 22 . 1 1 4 4 GLU HB3 H 1 2.024 0.01 . 2 . . . . 20 GLU HB3 . 7282 1 23 . 1 1 4 4 GLU HG2 H 1 2.291 0.01 . 2 . . . . 20 GLU HG2 . 7282 1 24 . 1 1 4 4 GLU HG3 H 1 2.218 0.01 . 2 . . . . 20 GLU HG3 . 7282 1 25 . 1 1 4 4 GLU CA C 13 57.731 0.1 . 1 . . . . 20 GLU CA . 7282 1 26 . 1 1 4 4 GLU CB C 13 32.631 0.1 . 1 . . . . 20 GLU CB . 7282 1 27 . 1 1 4 4 GLU CG C 13 33.398 0.1 . 1 . . . . 20 GLU CG . 7282 1 28 . 1 1 5 5 ALA H H 1 8.160 0.01 . 1 . . . . 21 ALA H . 7282 1 29 . 1 1 5 5 ALA HA H 1 4.105 0.01 . 1 . . . . 21 ALA HA . 7282 1 30 . 1 1 5 5 ALA HB1 H 1 1.434 0.01 . 1 . . . . 21 ALA HB . 7282 1 31 . 1 1 5 5 ALA HB2 H 1 1.434 0.01 . 1 . . . . 21 ALA HB . 7282 1 32 . 1 1 5 5 ALA HB3 H 1 1.434 0.01 . 1 . . . . 21 ALA HB . 7282 1 33 . 1 1 5 5 ALA CA C 13 54.420 0.1 . 1 . . . . 21 ALA CA . 7282 1 34 . 1 1 6 6 TYR H H 1 8.186 0.01 . 1 . . . . 22 TYR H . 7282 1 35 . 1 1 6 6 TYR HA H 1 4.198 0.01 . 1 . . . . 22 TYR HA . 7282 1 36 . 1 1 6 6 TYR HB2 H 1 3.101 0.01 . 2 . . . . 22 TYR HB2 . 7282 1 37 . 1 1 6 6 TYR HB3 H 1 3.068 0.01 . 2 . . . . 22 TYR HB3 . 7282 1 38 . 1 1 6 6 TYR HD1 H 1 7.097 0.01 . 1 . . . . 22 TYR HD1 . 7282 1 39 . 1 1 6 6 TYR HD2 H 1 7.097 0.01 . 1 . . . . 22 TYR HD2 . 7282 1 40 . 1 1 6 6 TYR HE1 H 1 6.756 0.01 . 1 . . . . 22 TYR HE1 . 7282 1 41 . 1 1 6 6 TYR HE2 H 1 6.756 0.01 . 1 . . . . 22 TYR HE2 . 7282 1 42 . 1 1 6 6 TYR CA C 13 60.493 0.1 . 1 . . . . 22 TYR CA . 7282 1 43 . 1 1 6 6 TYR CB C 13 38.317 0.1 . 1 . . . . 22 TYR CB . 7282 1 44 . 1 1 7 7 ALA H H 1 7.995 0.01 . 1 . . . . 23 ALA H . 7282 1 45 . 1 1 7 7 ALA HA H 1 3.964 0.01 . 1 . . . . 23 ALA HA . 7282 1 46 . 1 1 7 7 ALA HB1 H 1 1.457 0.01 . 1 . . . . 23 ALA HB . 7282 1 47 . 1 1 7 7 ALA HB2 H 1 1.457 0.01 . 1 . . . . 23 ALA HB . 7282 1 48 . 1 1 7 7 ALA HB3 H 1 1.457 0.01 . 1 . . . . 23 ALA HB . 7282 1 49 . 1 1 7 7 ALA CA C 13 54.428 0.1 . 1 . . . . 23 ALA CA . 7282 1 50 . 1 1 8 8 LYS H H 1 7.979 0.01 . 1 . . . . 24 LYS H . 7282 1 51 . 1 1 8 8 LYS HA H 1 4.076 0.01 . 1 . . . . 24 LYS HA . 7282 1 52 . 1 1 8 8 LYS HB2 H 1 1.833 0.01 . 2 . . . . 24 LYS HB2 . 7282 1 53 . 1 1 8 8 LYS HB3 H 1 1.622 0.01 . 2 . . . . 24 LYS HB3 . 7282 1 54 . 1 1 8 8 LYS HG2 H 1 1.341 0.01 . 1 . . . . 24 LYS HG2 . 7282 1 55 . 1 1 8 8 LYS HG3 H 1 1.341 0.01 . 1 . . . . 24 LYS HG3 . 7282 1 56 . 1 1 8 8 LYS HD2 H 1 1.495 0.01 . 1 . . . . 24 LYS HD2 . 7282 1 57 . 1 1 8 8 LYS HD3 H 1 1.495 0.01 . 1 . . . . 24 LYS HD3 . 7282 1 58 . 1 1 8 8 LYS HE2 H 1 2.915 0.01 . 1 . . . . 24 LYS HE2 . 7282 1 59 . 1 1 8 8 LYS HE3 H 1 2.915 0.01 . 1 . . . . 24 LYS HE3 . 7282 1 60 . 1 1 8 8 LYS CA C 13 58.513 0.1 . 1 . . . . 24 LYS CA . 7282 1 61 . 1 1 8 8 LYS CB C 13 37.346 0.1 . 1 . . . . 24 LYS CB . 7282 1 62 . 1 1 8 8 LYS CE C 13 42.074 0.1 . 1 . . . . 24 LYS CE . 7282 1 63 . 1 1 9 9 ARG H H 1 7.842 0.01 . 1 . . . . 25 ARG H . 7282 1 64 . 1 1 9 9 ARG HA H 1 4.088 0.01 . 1 . . . . 25 ARG HA . 7282 1 65 . 1 1 9 9 ARG HB2 H 1 1.859 0.01 . 2 . . . . 25 ARG HB2 . 7282 1 66 . 1 1 9 9 ARG HB3 H 1 1.824 0.01 . 2 . . . . 25 ARG HB3 . 7282 1 67 . 1 1 9 9 ARG HG2 H 1 1.689 0.01 . 2 . . . . 25 ARG HG2 . 7282 1 68 . 1 1 9 9 ARG HG3 H 1 1.557 0.01 . 2 . . . . 25 ARG HG3 . 7282 1 69 . 1 1 9 9 ARG HD2 H 1 3.147 0.01 . 1 . . . . 25 ARG HD2 . 7282 1 70 . 1 1 9 9 ARG HD3 H 1 3.147 0.01 . 1 . . . . 25 ARG HD3 . 7282 1 71 . 1 1 9 9 ARG HE H 1 7.304 0.01 . 1 . . . . 25 ARG HE . 7282 1 72 . 1 1 9 9 ARG CA C 13 58.688 0.1 . 1 . . . . 25 ARG CA . 7282 1 73 . 1 1 9 9 ARG CB C 13 33.398 0.1 . 1 . . . . 25 ARG CB . 7282 1 74 . 1 1 9 9 ARG CD C 13 43.568 0.1 . 1 . . . . 25 ARG CD . 7282 1 75 . 1 1 10 10 ILE H H 1 7.969 0.01 . 1 . . . . 26 ILE H . 7282 1 76 . 1 1 10 10 ILE HA H 1 3.789 0.01 . 1 . . . . 26 ILE HA . 7282 1 77 . 1 1 10 10 ILE HB H 1 1.793 0.01 . 1 . . . . 26 ILE HB . 7282 1 78 . 1 1 10 10 ILE HG12 H 1 1.183 0.01 . 2 . . . . 26 ILE HG12 . 7282 1 79 . 1 1 10 10 ILE HG13 H 1 1.019 0.01 . 2 . . . . 26 ILE HG13 . 7282 1 80 . 1 1 10 10 ILE HG21 H 1 0.777 0.01 . 1 . . . . 26 ILE HG2 . 7282 1 81 . 1 1 10 10 ILE HG22 H 1 0.777 0.01 . 1 . . . . 26 ILE HG2 . 7282 1 82 . 1 1 10 10 ILE HG23 H 1 0.777 0.01 . 1 . . . . 26 ILE HG2 . 7282 1 83 . 1 1 10 10 ILE HD11 H 1 0.598 0.01 . 1 . . . . 26 ILE HD1 . 7282 1 84 . 1 1 10 10 ILE HD12 H 1 0.598 0.01 . 1 . . . . 26 ILE HD1 . 7282 1 85 . 1 1 10 10 ILE HD13 H 1 0.598 0.01 . 1 . . . . 26 ILE HD1 . 7282 1 86 . 1 1 10 10 ILE CA C 13 62.620 0.1 . 1 . . . . 26 ILE CA . 7282 1 87 . 1 1 10 10 ILE CB C 13 30.165 0.1 . 1 . . . . 26 ILE CB . 7282 1 88 . 1 1 10 10 ILE CD1 C 13 11.753 0.1 . 1 . . . . 26 ILE CD1 . 7282 1 89 . 1 1 11 11 ALA H H 1 7.955 0.01 . 1 . . . . 27 ALA H . 7282 1 90 . 1 1 11 11 ALA HA H 1 4.104 0.01 . 1 . . . . 27 ALA HA . 7282 1 91 . 1 1 11 11 ALA HB1 H 1 1.428 0.01 . 1 . . . . 27 ALA HB . 7282 1 92 . 1 1 11 11 ALA HB2 H 1 1.428 0.01 . 1 . . . . 27 ALA HB . 7282 1 93 . 1 1 11 11 ALA HB3 H 1 1.428 0.01 . 1 . . . . 27 ALA HB . 7282 1 94 . 1 1 11 11 ALA CA C 13 54.287 0.1 . 1 . . . . 27 ALA CA . 7282 1 95 . 1 1 12 12 GLU H H 1 8.283 0.01 . 1 . . . . 28 GLU H . 7282 1 96 . 1 1 12 12 GLU HA H 1 4.029 0.01 . 1 . . . . 28 GLU HA . 7282 1 97 . 1 1 12 12 GLU HB2 H 1 2.040 0.01 . 2 . . . . 28 GLU HB2 . 7282 1 98 . 1 1 12 12 GLU HB3 H 1 1.978 0.01 . 2 . . . . 28 GLU HB3 . 7282 1 99 . 1 1 12 12 GLU HG2 H 1 2.412 0.01 . 2 . . . . 28 GLU HG2 . 7282 1 100 . 1 1 12 12 GLU HG3 H 1 2.207 0.01 . 2 . . . . 28 GLU HG3 . 7282 1 101 . 1 1 12 12 GLU CA C 13 57.405 0.1 . 1 . . . . 28 GLU CA . 7282 1 102 . 1 1 12 12 GLU CB C 13 32.746 0.1 . 1 . . . . 28 GLU CB . 7282 1 103 . 1 1 12 12 GLU CG C 13 33.513 0.1 . 1 . . . . 28 GLU CG . 7282 1 104 . 1 1 13 13 ALA H H 1 7.862 0.01 . 1 . . . . 29 ALA H . 7282 1 105 . 1 1 13 13 ALA HA H 1 4.160 0.01 . 1 . . . . 29 ALA HA . 7282 1 106 . 1 1 13 13 ALA HB1 H 1 1.423 0.01 . 1 . . . . 29 ALA HB . 7282 1 107 . 1 1 13 13 ALA HB2 H 1 1.423 0.01 . 1 . . . . 29 ALA HB . 7282 1 108 . 1 1 13 13 ALA HB3 H 1 1.423 0.01 . 1 . . . . 29 ALA HB . 7282 1 109 . 1 1 13 13 ALA C C 13 60.660 0.1 . 1 . . . . 29 ALA C . 7282 1 110 . 1 1 13 13 ALA CA C 13 53.651 0.1 . 1 . . . . 29 ALA CA . 7282 1 111 . 1 1 14 14 MET H H 1 8.040 0.01 . 1 . . . . 30 MET H . 7282 1 112 . 1 1 14 14 MET HA H 1 4.266 0.01 . 1 . . . . 30 MET HA . 7282 1 113 . 1 1 14 14 MET HB2 H 1 2.070 0.01 . 1 . . . . 30 MET HB2 . 7282 1 114 . 1 1 14 14 MET HB3 H 1 2.070 0.01 . 1 . . . . 30 MET HB3 . 7282 1 115 . 1 1 14 14 MET HG2 H 1 2.650 0.01 . 2 . . . . 30 MET HG2 . 7282 1 116 . 1 1 14 14 MET HG3 H 1 2.560 0.01 . 2 . . . . 30 MET HG3 . 7282 1 117 . 1 1 14 14 MET CA C 13 56.234 0.1 . 1 . . . . 30 MET CA . 7282 1 118 . 1 1 14 14 MET CB C 13 28.363 0.1 . 1 . . . . 30 MET CB . 7282 1 119 . 1 1 14 14 MET CG C 13 31.961 0.1 . 1 . . . . 30 MET CG . 7282 1 120 . 1 1 15 15 ALA H H 1 7.902 0.01 . 1 . . . . 31 ALA H . 7282 1 121 . 1 1 15 15 ALA HA H 1 4.202 0.01 . 1 . . . . 31 ALA HA . 7282 1 122 . 1 1 15 15 ALA HB1 H 1 1.402 0.01 . 1 . . . . 31 ALA HB . 7282 1 123 . 1 1 15 15 ALA HB2 H 1 1.402 0.01 . 1 . . . . 31 ALA HB . 7282 1 124 . 1 1 15 15 ALA HB3 H 1 1.402 0.01 . 1 . . . . 31 ALA HB . 7282 1 125 . 1 1 15 15 ALA CA C 13 53.047 0.1 . 1 . . . . 31 ALA CA . 7282 1 126 . 1 1 16 16 LYS H H 1 8.020 0.01 . 1 . . . . 32 LYS H . 7282 1 127 . 1 1 16 16 LYS HA H 1 4.208 0.01 . 1 . . . . 32 LYS HA . 7282 1 128 . 1 1 16 16 LYS HB2 H 1 1.859 0.01 . 2 . . . . 32 LYS HB2 . 7282 1 129 . 1 1 16 16 LYS HB3 H 1 1.786 0.01 . 2 . . . . 32 LYS HB3 . 7282 1 130 . 1 1 16 16 LYS HG2 H 1 1.490 0.01 . 2 . . . . 32 LYS HG2 . 7282 1 131 . 1 1 16 16 LYS HG3 H 1 1.419 0.01 . 2 . . . . 32 LYS HG3 . 7282 1 132 . 1 1 16 16 LYS HD2 H 1 1.630 0.01 . 1 . . . . 32 LYS HD2 . 7282 1 133 . 1 1 16 16 LYS HD3 H 1 1.630 0.01 . 1 . . . . 32 LYS HD3 . 7282 1 134 . 1 1 16 16 LYS CA C 13 56.759 0.1 . 1 . . . . 32 LYS CA . 7282 1 135 . 1 1 16 16 LYS CB C 13 32.593 0.1 . 1 . . . . 32 LYS CB . 7282 1 136 . 1 1 16 16 LYS CE C 13 41.920 0.1 . 1 . . . . 32 LYS CE . 7282 1 137 . 1 1 17 17 GLY H H 1 8.205 0.01 . 1 . . . . 33 GLY H . 7282 1 138 . 1 1 17 17 GLY HA2 H 1 3.873 0.01 . 1 . . . . 33 GLY HA2 . 7282 1 139 . 1 1 17 17 GLY HA3 H 1 3.873 0.01 . 1 . . . . 33 GLY HA3 . 7282 1 140 . 1 1 17 17 GLY CA C 13 44.948 0.1 . 1 . . . . 33 GLY CA . 7282 1 stop_ save_