data_19658 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19658 _Entry.Title ; The solution NMR structure of maximin-4 in SDS micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-12-05 _Entry.Accession_date 2013-12-05 _Entry.Last_release_date 2013-12-17 _Entry.Original_release_date 2013-12-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details ; The structure of maximin-4, a 27-residue antimicrobial peptide from Bombina Maxima was solved in membrane-mimetic environments by NMR spectroscopy. ; _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Orsolya Toke . . . . 19658 2 Zoltan Banoczi . . . . 19658 3 Peter Kiraly . . . . 19658 4 Ralf Heinzmann . . . . 19658 5 Jochen Burck . . . . 19658 6 Anne Ulrich . S. . . 19658 7 Ferenc Hudecz . . . . 19658 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19658 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'NMR spectroscopy' . 19658 'antimicrobial peptides' . 19658 'bacterial resistance' . 19658 'lipid bilayers' . 19658 maximin . 19658 'membrane peptides' . 19658 'peptide conformation' . 19658 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19658 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 188 19658 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2013-12-23 . original BMRB . 19658 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MHW 'BMRB Entry Tracking System' 19658 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 19658 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1007/s00249-010-0657-0 _Citation.PubMed_ID 21234559 _Citation.Full_citation . _Citation.Title ; A kinked antimicrobial peptide fromBombina maxima. I. Three-dimensional structure determined by NMR in membrane-mimicking environments ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. Biophys. J.' _Citation.Journal_name_full . _Citation.Journal_volume 40 _Citation.Journal_issue 4 _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 447 _Citation.Page_last 462 _Citation.Year 2011 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Orsolya Toke . . . . 19658 1 2 Zoltan Banoczi . . . . 19658 1 3 Peter Kiraly . . . . 19658 1 4 Ralf Heinzmann . . . . 19658 1 5 Jochen Burck . . . . 19658 1 6 Anne Ulrich . S. . . 19658 1 7 Ferenc Hudecz . . . . 19658 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19658 _Assembly.ID 1 _Assembly.Name maximin-4 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 maximin-4 1 $maximin-4 A . yes native no no . . . 19658 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_maximin-4 _Entity.Sf_category entity _Entity.Sf_framecode maximin-4 _Entity.Entry_ID 19658 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name maximin-4 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GIGGVLLSAGKAALKGLAKV LAEKYAN ; _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 1 _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2617.163 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes APD AP00061 . maximin-4 . . . . . . . . . . . . . . 19658 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 1 GLY . 19658 1 2 2 ILE . 19658 1 3 3 GLY . 19658 1 4 4 GLY . 19658 1 5 5 VAL . 19658 1 6 6 LEU . 19658 1 7 7 LEU . 19658 1 8 8 SER . 19658 1 9 9 ALA . 19658 1 10 10 GLY . 19658 1 11 11 LYS . 19658 1 12 12 ALA . 19658 1 13 13 ALA . 19658 1 14 14 LEU . 19658 1 15 15 LYS . 19658 1 16 16 GLY . 19658 1 17 17 LEU . 19658 1 18 18 ALA . 19658 1 19 19 LYS . 19658 1 20 20 VAL . 19658 1 21 21 LEU . 19658 1 22 22 ALA . 19658 1 23 23 GLU . 19658 1 24 24 LYS . 19658 1 25 25 TYR . 19658 1 26 26 ALA . 19658 1 27 27 ASN . 19658 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 19658 1 . ILE 2 2 19658 1 . GLY 3 3 19658 1 . GLY 4 4 19658 1 . VAL 5 5 19658 1 . LEU 6 6 19658 1 . LEU 7 7 19658 1 . SER 8 8 19658 1 . ALA 9 9 19658 1 . GLY 10 10 19658 1 . LYS 11 11 19658 1 . ALA 12 12 19658 1 . ALA 13 13 19658 1 . LEU 14 14 19658 1 . LYS 15 15 19658 1 . GLY 16 16 19658 1 . LEU 17 17 19658 1 . ALA 18 18 19658 1 . LYS 19 19 19658 1 . VAL 20 20 19658 1 . LEU 21 21 19658 1 . ALA 22 22 19658 1 . GLU 23 23 19658 1 . LYS 24 24 19658 1 . TYR 25 25 19658 1 . ALA 26 26 19658 1 . ASN 27 27 19658 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 19658 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $maximin-4 . 161274 organism . 'Bombina maxima' 'large-webbed bell toad' . . Eukaryota Metazoa Bombina maxima . . . . . . . . . . . . . 19658 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 19658 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $maximin-4 . 'chemical synthesis' 'not applicable' . . . not applicable . . . 'not applicable' . . 'not applicable' . . . 19658 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_maximin-4-SDS _Sample.Sf_category sample _Sample.Sf_framecode maximin-4-SDS _Sample.Entry_ID 19658 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 2.8 mg lyophilized maximin-4 (MW =2,612) in 700 microliter 10 mM sodium-phosphate buffer (pH=5.0) containing 200 mM d25-SDS and 10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 maximin-4 'natural abundance' . . 1 $maximin-4 . . . 1 1.2 mM . . . . 19658 1 2 sodium-phosphate 'natural abundance' . . . . . . 10 . . mM . . . . 19658 1 3 d25-sodium-dodecyl-sulfate '[U-100% 2H]' . . . . . . 200 . . mM . . . . 19658 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19658 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19658 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19658 _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 'ionic strength' 220 . mM 19658 1 pH 5.0 . pH 19658 1 pressure 1 . atm 19658 1 temperature 313 . K 19658 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 19658 _Software.ID 1 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 19658 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19658 1 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 19658 _Software.ID 2 _Software.Name FELIX _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Accelrys . . 19658 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 19658 2 processing 19658 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 19658 _Software.ID 3 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 19658 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19658 3 refinement 19658 3 'structure solution' 19658 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19658 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Varian NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19658 _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 Varian 'Varian NMR System' . 600 . . . 19658 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 19658 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $maximin-4-SDS isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19658 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $maximin-4-SDS isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19658 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $maximin-4-SDS isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19658 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $maximin-4-SDS isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19658 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19658 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.000000000 . . . . . 19658 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19658 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 19658 1 2 '2D 1H-1H NOESY' . . . 19658 1 3 '2D 1H-15N HSQC' . . . 19658 1 4 '2D 1H-13C HSQC' . . . 19658 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 GLY HA2 H 1 4.01 0.005 . 1 . . . A 1 GLY HA2 . 19658 1 2 . 1 1 1 1 GLY HA3 H 1 4.01 0.005 . 1 . . . A 1 GLY HA3 . 19658 1 3 . 1 1 2 2 ILE H H 1 8.65 0.005 . 1 . . . A 2 ILE H . 19658 1 4 . 1 1 2 2 ILE HA H 1 4.11 0.005 . 1 . . . A 2 ILE HA . 19658 1 5 . 1 1 2 2 ILE HB H 1 1.97 0.005 . 1 . . . A 2 ILE HB . 19658 1 6 . 1 1 2 2 ILE HG12 H 1 1.57 0.005 . 2 . . . A 2 ILE HG12 . 19658 1 7 . 1 1 2 2 ILE HG13 H 1 1.57 0.005 . 2 . . . A 2 ILE HG13 . 19658 1 8 . 1 1 2 2 ILE HG21 H 1 0.99 0.005 . 1 . . . A 2 ILE HG21 . 19658 1 9 . 1 1 2 2 ILE HG22 H 1 0.99 0.005 . 1 . . . A 2 ILE HG22 . 19658 1 10 . 1 1 2 2 ILE HG23 H 1 0.99 0.005 . 1 . . . A 2 ILE HG23 . 19658 1 11 . 1 1 2 2 ILE HD11 H 1 0.99 0.005 . 1 . . . A 2 ILE HD11 . 19658 1 12 . 1 1 2 2 ILE HD12 H 1 0.99 0.005 . 1 . . . A 2 ILE HD12 . 19658 1 13 . 1 1 2 2 ILE HD13 H 1 0.99 0.005 . 1 . . . A 2 ILE HD13 . 19658 1 14 . 1 1 3 3 GLY H H 1 8.54 0.005 . 1 . . . A 3 GLY H . 19658 1 15 . 1 1 3 3 GLY HA2 H 1 3.73 0.005 . 2 . . . A 3 GLY HA2 . 19658 1 16 . 1 1 3 3 GLY HA3 H 1 3.73 0.005 . 2 . . . A 3 GLY HA3 . 19658 1 17 . 1 1 4 4 GLY H H 1 7.97 0.005 . 1 . . . A 4 GLY H . 19658 1 18 . 1 1 4 4 GLY HA2 H 1 3.91 0.005 . 2 . . . A 4 GLY HA2 . 19658 1 19 . 1 1 4 4 GLY HA3 H 1 4.08 0.005 . 2 . . . A 4 GLY HA3 . 19658 1 20 . 1 1 5 5 VAL H H 1 7.81 0.005 . 1 . . . A 5 VAL H . 19658 1 21 . 1 1 5 5 VAL HA H 1 3.89 0.005 . 1 . . . A 5 VAL HA . 19658 1 22 . 1 1 5 5 VAL HB H 1 2.28 0.005 . 1 . . . A 5 VAL HB . 19658 1 23 . 1 1 5 5 VAL HG11 H 1 1.12 0.005 . 2 . . . A 5 VAL HG11 . 19658 1 24 . 1 1 5 5 VAL HG12 H 1 1.12 0.005 . 2 . . . A 5 VAL HG12 . 19658 1 25 . 1 1 5 5 VAL HG13 H 1 1.12 0.005 . 2 . . . A 5 VAL HG13 . 19658 1 26 . 1 1 5 5 VAL HG21 H 1 1 0.005 . 2 . . . A 5 VAL HG21 . 19658 1 27 . 1 1 5 5 VAL HG22 H 1 1 0.005 . 2 . . . A 5 VAL HG22 . 19658 1 28 . 1 1 5 5 VAL HG23 H 1 1 0.005 . 2 . . . A 5 VAL HG23 . 19658 1 29 . 1 1 6 6 LEU H H 1 8.29 0.005 . 1 . . . A 6 LEU H . 19658 1 30 . 1 1 6 6 LEU HA H 1 4.09 0.005 . 1 . . . A 6 LEU HA . 19658 1 31 . 1 1 6 6 LEU HB2 H 1 1.96 0.005 . 2 . . . A 6 LEU HB2 . 19658 1 32 . 1 1 6 6 LEU HB3 H 1 1.79 0.005 . 2 . . . A 6 LEU HB3 . 19658 1 33 . 1 1 6 6 LEU HG H 1 1.37 0.005 . 1 . . . A 6 LEU HG . 19658 1 34 . 1 1 6 6 LEU HD11 H 1 0.97 0.005 . 2 . . . A 6 LEU HD11 . 19658 1 35 . 1 1 6 6 LEU HD12 H 1 0.97 0.005 . 2 . . . A 6 LEU HD12 . 19658 1 36 . 1 1 6 6 LEU HD13 H 1 0.97 0.005 . 2 . . . A 6 LEU HD13 . 19658 1 37 . 1 1 6 6 LEU HD21 H 1 0.94 0.005 . 2 . . . A 6 LEU HD21 . 19658 1 38 . 1 1 6 6 LEU HD22 H 1 0.94 0.005 . 2 . . . A 6 LEU HD22 . 19658 1 39 . 1 1 6 6 LEU HD23 H 1 0.94 0.005 . 2 . . . A 6 LEU HD23 . 19658 1 40 . 1 1 7 7 LEU H H 1 8.05 0.005 . 1 . . . A 7 LEU H . 19658 1 41 . 1 1 7 7 LEU HA H 1 4.08 0.005 . 1 . . . A 7 LEU HA . 19658 1 42 . 1 1 7 7 LEU HB2 H 1 2 0.005 . 2 . . . A 7 LEU HB2 . 19658 1 43 . 1 1 7 7 LEU HB3 H 1 1.89 0.005 . 2 . . . A 7 LEU HB3 . 19658 1 44 . 1 1 7 7 LEU HG H 1 1.32 0.005 . 1 . . . A 7 LEU HG . 19658 1 45 . 1 1 7 7 LEU HD11 H 1 0.86 0.005 . 2 . . . A 7 LEU HD11 . 19658 1 46 . 1 1 7 7 LEU HD12 H 1 0.86 0.005 . 2 . . . A 7 LEU HD12 . 19658 1 47 . 1 1 7 7 LEU HD13 H 1 0.86 0.005 . 2 . . . A 7 LEU HD13 . 19658 1 48 . 1 1 7 7 LEU HD21 H 1 0.99 0.005 . 2 . . . A 7 LEU HD21 . 19658 1 49 . 1 1 7 7 LEU HD22 H 1 0.99 0.005 . 2 . . . A 7 LEU HD22 . 19658 1 50 . 1 1 7 7 LEU HD23 H 1 0.99 0.005 . 2 . . . A 7 LEU HD23 . 19658 1 51 . 1 1 8 8 SER H H 1 7.97 0.005 . 1 . . . A 8 SER H . 19658 1 52 . 1 1 8 8 SER HA H 1 4.22 0.005 . 1 . . . A 8 SER HA . 19658 1 53 . 1 1 9 9 ALA H H 1 8.45 0.005 . 1 . . . A 9 ALA H . 19658 1 54 . 1 1 9 9 ALA HA H 1 4.09 0.005 . 1 . . . A 9 ALA HA . 19658 1 55 . 1 1 9 9 ALA HB1 H 1 1.52 0.005 . 1 . . . A 9 ALA HB1 . 19658 1 56 . 1 1 9 9 ALA HB2 H 1 1.52 0.005 . 1 . . . A 9 ALA HB2 . 19658 1 57 . 1 1 9 9 ALA HB3 H 1 1.52 0.005 . 1 . . . A 9 ALA HB3 . 19658 1 58 . 1 1 10 10 GLY H H 1 8.79 0.005 . 1 . . . A 10 GLY H . 19658 1 59 . 1 1 10 10 GLY HA2 H 1 3.66 0.005 . 2 . . . A 10 GLY HA2 . 19658 1 60 . 1 1 10 10 GLY HA3 H 1 3.73 0.005 . 2 . . . A 10 GLY HA3 . 19658 1 61 . 1 1 11 11 LYS H H 1 8.42 0.005 . 1 . . . A 11 LYS H . 19658 1 62 . 1 1 11 11 LYS HA H 1 3.89 0.005 . 1 . . . A 11 LYS HA . 19658 1 63 . 1 1 11 11 LYS HB2 H 1 1.99 0.005 . 2 . . . A 11 LYS HB2 . 19658 1 64 . 1 1 11 11 LYS HB3 H 1 1.8 0.005 . 2 . . . A 11 LYS HB3 . 19658 1 65 . 1 1 11 11 LYS HG2 H 1 1.42 0.005 . 2 . . . A 11 LYS HG2 . 19658 1 66 . 1 1 11 11 LYS HG3 H 1 1.28 0.005 . 2 . . . A 11 LYS HG3 . 19658 1 67 . 1 1 11 11 LYS HD2 H 1 1.7 0.005 . 2 . . . A 11 LYS HD2 . 19658 1 68 . 1 1 11 11 LYS HD3 H 1 1.53 0.005 . 2 . . . A 11 LYS HD3 . 19658 1 69 . 1 1 11 11 LYS HE2 H 1 2.98 0.005 . 1 . . . A 11 LYS HE2 . 19658 1 70 . 1 1 11 11 LYS HE3 H 1 2.98 0.005 . 1 . . . A 11 LYS HE3 . 19658 1 71 . 1 1 12 12 ALA H H 1 8.42 0.005 . 1 . . . A 12 ALA H . 19658 1 72 . 1 1 12 12 ALA HA H 1 4.22 0.005 . 1 . . . A 12 ALA HA . 19658 1 73 . 1 1 12 12 ALA HB1 H 1 1.53 0.005 . 1 . . . A 12 ALA HB1 . 19658 1 74 . 1 1 12 12 ALA HB2 H 1 1.53 0.005 . 1 . . . A 12 ALA HB2 . 19658 1 75 . 1 1 12 12 ALA HB3 H 1 1.53 0.005 . 1 . . . A 12 ALA HB3 . 19658 1 76 . 1 1 13 13 ALA H H 1 7.75 0.005 . 1 . . . A 13 ALA H . 19658 1 77 . 1 1 13 13 ALA HA H 1 4.15 0.005 . 1 . . . A 13 ALA HA . 19658 1 78 . 1 1 13 13 ALA HB1 H 1 1.58 0.005 . 1 . . . A 13 ALA HB1 . 19658 1 79 . 1 1 13 13 ALA HB2 H 1 1.58 0.005 . 1 . . . A 13 ALA HB2 . 19658 1 80 . 1 1 13 13 ALA HB3 H 1 1.58 0.005 . 1 . . . A 13 ALA HB3 . 19658 1 81 . 1 1 14 14 LEU H H 1 8.21 0.005 . 1 . . . A 14 LEU H . 19658 1 82 . 1 1 14 14 LEU HA H 1 4.08 0.005 . 1 . . . A 14 LEU HA . 19658 1 83 . 1 1 14 14 LEU HB2 H 1 1.95 0.005 . 2 . . . A 14 LEU HB2 . 19658 1 84 . 1 1 14 14 LEU HB3 H 1 1.35 0.005 . 2 . . . A 14 LEU HB3 . 19658 1 85 . 1 1 14 14 LEU HG H 1 1.53 0.005 . 1 . . . A 14 LEU HG . 19658 1 86 . 1 1 14 14 LEU HD11 H 1 0.89 0.005 . 2 . . . A 14 LEU HD11 . 19658 1 87 . 1 1 14 14 LEU HD12 H 1 0.89 0.005 . 2 . . . A 14 LEU HD12 . 19658 1 88 . 1 1 14 14 LEU HD13 H 1 0.89 0.005 . 2 . . . A 14 LEU HD13 . 19658 1 89 . 1 1 14 14 LEU HD21 H 1 0.91 0.005 . 2 . . . A 14 LEU HD21 . 19658 1 90 . 1 1 14 14 LEU HD22 H 1 0.91 0.005 . 2 . . . A 14 LEU HD22 . 19658 1 91 . 1 1 14 14 LEU HD23 H 1 0.91 0.005 . 2 . . . A 14 LEU HD23 . 19658 1 92 . 1 1 15 15 LYS H H 1 8.17 0.005 . 1 . . . A 15 LYS H . 19658 1 93 . 1 1 15 15 LYS HA H 1 3.95 0.005 . 1 . . . A 15 LYS HA . 19658 1 94 . 1 1 15 15 LYS HB2 H 1 1.96 0.005 . 2 . . . A 15 LYS HB2 . 19658 1 95 . 1 1 15 15 LYS HB3 H 1 1.78 0.005 . 2 . . . A 15 LYS HB3 . 19658 1 96 . 1 1 15 15 LYS HG2 H 1 1.43 0.005 . 1 . . . A 15 LYS HG2 . 19658 1 97 . 1 1 15 15 LYS HG3 H 1 1.43 0.005 . 1 . . . A 15 LYS HG3 . 19658 1 98 . 1 1 15 15 LYS HD2 H 1 1.67 0.005 . 1 . . . A 15 LYS HD2 . 19658 1 99 . 1 1 15 15 LYS HD3 H 1 1.67 0.005 . 1 . . . A 15 LYS HD3 . 19658 1 100 . 1 1 15 15 LYS HE2 H 1 3 0.005 . 1 . . . A 15 LYS HE2 . 19658 1 101 . 1 1 15 15 LYS HE3 H 1 3 0.005 . 1 . . . A 15 LYS HE3 . 19658 1 102 . 1 1 16 16 GLY H H 1 8.28 0.005 . 1 . . . A 16 GLY H . 19658 1 103 . 1 1 16 16 GLY HA2 H 1 3.72 0.005 . 2 . . . A 16 GLY HA2 . 19658 1 104 . 1 1 16 16 GLY HA3 H 1 3.9 0.005 . 2 . . . A 16 GLY HA3 . 19658 1 105 . 1 1 17 17 LEU H H 1 8.54 0.005 . 1 . . . A 17 LEU H . 19658 1 106 . 1 1 17 17 LEU HA H 1 3.99 0.005 . 1 . . . A 17 LEU HA . 19658 1 107 . 1 1 17 17 LEU HB2 H 1 1.97 0.005 . 2 . . . A 17 LEU HB2 . 19658 1 108 . 1 1 17 17 LEU HB3 H 1 1.8 0.005 . 2 . . . A 17 LEU HB3 . 19658 1 109 . 1 1 17 17 LEU HG H 1 1.51 0.005 . 1 . . . A 17 LEU HG . 19658 1 110 . 1 1 17 17 LEU HD11 H 1 1 0.005 . 2 . . . A 17 LEU HD11 . 19658 1 111 . 1 1 17 17 LEU HD12 H 1 1 0.005 . 2 . . . A 17 LEU HD12 . 19658 1 112 . 1 1 17 17 LEU HD13 H 1 1 0.005 . 2 . . . A 17 LEU HD13 . 19658 1 113 . 1 1 17 17 LEU HD21 H 1 0.94 0.005 . 2 . . . A 17 LEU HD21 . 19658 1 114 . 1 1 17 17 LEU HD22 H 1 0.94 0.005 . 2 . . . A 17 LEU HD22 . 19658 1 115 . 1 1 17 17 LEU HD23 H 1 0.94 0.005 . 2 . . . A 17 LEU HD23 . 19658 1 116 . 1 1 18 18 ALA H H 1 8.42 0.005 . 1 . . . A 18 ALA H . 19658 1 117 . 1 1 18 18 ALA HA H 1 3.97 0.005 . 1 . . . A 18 ALA HA . 19658 1 118 . 1 1 18 18 ALA HB1 H 1 1.57 0.005 . 1 . . . A 18 ALA HB1 . 19658 1 119 . 1 1 18 18 ALA HB2 H 1 1.57 0.005 . 1 . . . A 18 ALA HB2 . 19658 1 120 . 1 1 18 18 ALA HB3 H 1 1.57 0.005 . 1 . . . A 18 ALA HB3 . 19658 1 121 . 1 1 19 19 LYS H H 1 7.82 0.005 . 1 . . . A 19 LYS H . 19658 1 122 . 1 1 19 19 LYS HA H 1 4.04 0.005 . 1 . . . A 19 LYS HA . 19658 1 123 . 1 1 19 19 LYS HB2 H 1 2.06 0.005 . 2 . . . A 19 LYS HB2 . 19658 1 124 . 1 1 19 19 LYS HB3 H 1 1.78 0.005 . 2 . . . A 19 LYS HB3 . 19658 1 125 . 1 1 19 19 LYS HG2 H 1 1.29 0.005 . 2 . . . A 19 LYS HG2 . 19658 1 126 . 1 1 19 19 LYS HG3 H 1 1.43 0.005 . 2 . . . A 19 LYS HG3 . 19658 1 127 . 1 1 19 19 LYS HD2 H 1 1.69 0.005 . 2 . . . A 19 LYS HD2 . 19658 1 128 . 1 1 19 19 LYS HD3 H 1 1.5 0.005 . 2 . . . A 19 LYS HD3 . 19658 1 129 . 1 1 19 19 LYS HE2 H 1 3.02 0.005 . 1 . . . A 19 LYS HE2 . 19658 1 130 . 1 1 19 19 LYS HE3 H 1 3.02 0.005 . 1 . . . A 19 LYS HE3 . 19658 1 131 . 1 1 20 20 VAL H H 1 7.93 0.005 . 1 . . . A 20 VAL H . 19658 1 132 . 1 1 20 20 VAL HA H 1 3.83 0.005 . 1 . . . A 20 VAL HA . 19658 1 133 . 1 1 20 20 VAL HB H 1 2.33 0.005 . 1 . . . A 20 VAL HB . 19658 1 134 . 1 1 20 20 VAL HG11 H 1 1.16 0.005 . 2 . . . A 20 VAL HG11 . 19658 1 135 . 1 1 20 20 VAL HG12 H 1 1.16 0.005 . 2 . . . A 20 VAL HG12 . 19658 1 136 . 1 1 20 20 VAL HG13 H 1 1.16 0.005 . 2 . . . A 20 VAL HG13 . 19658 1 137 . 1 1 20 20 VAL HG21 H 1 1.03 0.005 . 2 . . . A 20 VAL HG21 . 19658 1 138 . 1 1 20 20 VAL HG22 H 1 1.03 0.005 . 2 . . . A 20 VAL HG22 . 19658 1 139 . 1 1 20 20 VAL HG23 H 1 1.03 0.005 . 2 . . . A 20 VAL HG23 . 19658 1 140 . 1 1 21 21 LEU H H 1 8.46 0.005 . 1 . . . A 21 LEU H . 19658 1 141 . 1 1 21 21 LEU HA H 1 4.12 0.005 . 1 . . . A 21 LEU HA . 19658 1 142 . 1 1 21 21 LEU HB2 H 1 1.96 0.005 . 2 . . . A 21 LEU HB2 . 19658 1 143 . 1 1 21 21 LEU HB3 H 1 1.79 0.005 . 2 . . . A 21 LEU HB3 . 19658 1 144 . 1 1 21 21 LEU HG H 1 1.32 0.005 . 1 . . . A 21 LEU HG . 19658 1 145 . 1 1 21 21 LEU HD11 H 1 1.01 0.005 . 2 . . . A 21 LEU HD11 . 19658 1 146 . 1 1 21 21 LEU HD12 H 1 1.01 0.005 . 2 . . . A 21 LEU HD12 . 19658 1 147 . 1 1 21 21 LEU HD13 H 1 1.01 0.005 . 2 . . . A 21 LEU HD13 . 19658 1 148 . 1 1 21 21 LEU HD21 H 1 0.92 0.005 . 2 . . . A 21 LEU HD21 . 19658 1 149 . 1 1 21 21 LEU HD22 H 1 0.92 0.005 . 2 . . . A 21 LEU HD22 . 19658 1 150 . 1 1 21 21 LEU HD23 H 1 0.92 0.005 . 2 . . . A 21 LEU HD23 . 19658 1 151 . 1 1 22 22 ALA H H 1 8.54 0.005 . 1 . . . A 22 ALA H . 19658 1 152 . 1 1 22 22 ALA HA H 1 4.1 0.005 . 1 . . . A 22 ALA HA . 19658 1 153 . 1 1 22 22 ALA HB1 H 1 1.57 0.005 . 1 . . . A 22 ALA HB1 . 19658 1 154 . 1 1 22 22 ALA HB2 H 1 1.57 0.005 . 1 . . . A 22 ALA HB2 . 19658 1 155 . 1 1 22 22 ALA HB3 H 1 1.57 0.005 . 1 . . . A 22 ALA HB3 . 19658 1 156 . 1 1 23 23 GLU H H 1 8.02 0.005 . 1 . . . A 23 GLU H . 19658 1 157 . 1 1 23 23 GLU HA H 1 4.09 0.005 . 1 . . . A 23 GLU HA . 19658 1 158 . 1 1 23 23 GLU HB2 H 1 2.27 0.005 . 2 . . . A 23 GLU HB2 . 19658 1 159 . 1 1 23 23 GLU HB3 H 1 2.18 0.005 . 2 . . . A 23 GLU HB3 . 19658 1 160 . 1 1 23 23 GLU HG2 H 1 2.6 0.005 . 2 . . . A 23 GLU HG2 . 19658 1 161 . 1 1 23 23 GLU HG3 H 1 2.48 0.005 . 2 . . . A 23 GLU HG3 . 19658 1 162 . 1 1 24 24 LYS H H 1 8.11 0.005 . 1 . . . A 24 LYS H . 19658 1 163 . 1 1 24 24 LYS HA H 1 4.1 0.005 . 1 . . . A 24 LYS HA . 19658 1 164 . 1 1 24 24 LYS HB2 H 1 1.92 0.005 . 2 . . . A 24 LYS HB2 . 19658 1 165 . 1 1 24 24 LYS HB3 H 1 1.83 0.005 . 2 . . . A 24 LYS HB3 . 19658 1 166 . 1 1 24 24 LYS HG2 H 1 1.29 0.005 . 2 . . . A 24 LYS HG2 . 19658 1 167 . 1 1 24 24 LYS HG3 H 1 1.47 0.005 . 2 . . . A 24 LYS HG3 . 19658 1 168 . 1 1 24 24 LYS HD2 H 1 1.66 0.005 . 1 . . . A 24 LYS HD2 . 19658 1 169 . 1 1 24 24 LYS HD3 H 1 1.66 0.005 . 1 . . . A 24 LYS HD3 . 19658 1 170 . 1 1 24 24 LYS HE2 H 1 2.98 0.005 . 1 . . . A 24 LYS HE2 . 19658 1 171 . 1 1 24 24 LYS HE3 H 1 2.98 0.005 . 1 . . . A 24 LYS HE3 . 19658 1 172 . 1 1 25 25 TYR H H 1 8.31 0.005 . 1 . . . A 25 TYR H . 19658 1 173 . 1 1 25 25 TYR HA H 1 4.35 0.005 . 1 . . . A 25 TYR HA . 19658 1 174 . 1 1 25 25 TYR HB2 H 1 3.18 0.005 . 2 . . . A 25 TYR HB2 . 19658 1 175 . 1 1 25 25 TYR HB3 H 1 2.96 0.005 . 2 . . . A 25 TYR HB3 . 19658 1 176 . 1 1 25 25 TYR HD1 H 1 7.16 0.005 . 3 . . . A 25 TYR HD1 . 19658 1 177 . 1 1 25 25 TYR HD2 H 1 7.16 0.005 . 3 . . . A 25 TYR HD2 . 19658 1 178 . 1 1 25 25 TYR HE1 H 1 6.83 0.005 . 3 . . . A 25 TYR HE1 . 19658 1 179 . 1 1 25 25 TYR HE2 H 1 6.83 0.005 . 3 . . . A 25 TYR HE2 . 19658 1 180 . 1 1 26 26 ALA H H 1 8.16 0.005 . 1 . . . A 26 ALA H . 19658 1 181 . 1 1 26 26 ALA HA H 1 4.2 0.005 . 1 . . . A 26 ALA HA . 19658 1 182 . 1 1 26 26 ALA HB1 H 1 1.52 0.005 . 1 . . . A 26 ALA HB1 . 19658 1 183 . 1 1 26 26 ALA HB2 H 1 1.52 0.005 . 1 . . . A 26 ALA HB2 . 19658 1 184 . 1 1 26 26 ALA HB3 H 1 1.52 0.005 . 1 . . . A 26 ALA HB3 . 19658 1 185 . 1 1 27 27 ASN H H 1 7.89 0.005 . 1 . . . A 27 ASN H . 19658 1 186 . 1 1 27 27 ASN HA H 1 4.66 0.005 . 1 . . . A 27 ASN HA . 19658 1 187 . 1 1 27 27 ASN HB2 H 1 2.88 0.005 . 2 . . . A 27 ASN HB2 . 19658 1 188 . 1 1 27 27 ASN HB3 H 1 2.79 0.005 . 2 . . . A 27 ASN HB3 . 19658 1 stop_ save_