data_50981 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50981 _Entry.Title ; AMTC26-4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-06-17 _Entry.Accession_date 2021-06-17 _Entry.Last_release_date 2021-06-17 _Entry.Original_release_date 2021-06-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; Solution state of AMTC26-4 in H2O (8.3% (v/v) D2O for locking) at pH = 5.4. AMTC26-4 an N-terminally truncated version of AMTC31-6. AMTC31-6 is a fusion protein derived from an antimicrobial peptide (KR-12) and a Trp-cage protein (TC-KKA). ; _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 Nils Preusske . . . 0000-0001-7887-6203 50981 2 Frank Sonnichsen . D. . 0000-0002-4539-3755 50981 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Otto Diels Institute for Organic Chemistry at Kiel University' . 50981 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50981 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 87 50981 '1H chemical shifts' 160 50981 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-11-07 2021-06-17 update BMRB 'update entry citation' 50981 1 . . 2021-10-07 2021-06-17 original author 'original release' 50981 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50968 ; KR-12. The design of AMTC31-6 is based on the peptide KR-12 which was fused N-terminally to the residues 2-20 of the Trp-cage variant TC-KKA. ; 50981 BMRB 50978 ; TC-KKA. The design of AMTC31-6 is based on the peptide KR-12 which was fused N-terminally to the residues 2-20 of the Trp-cage variant TC-KKA. ; 50981 BMRB 50979 'Helix19-6. Helix19-6 is a peptide comprising residues 1-19 of AMTC31-6 (i.e. the alpha helix of AMTC31-6).' 50981 BMRB 50980 ; AMTC31-6. The design of AMTC31-6 is based on the peptide KR-12 which was fused N-terminally to the residues 2-20 of the Trp-cage variant TC-KKA. ; 50981 BMRB 50982 'AMTC27-6. AMTC27-6 was designed de novo using the Trp-cage loop of TC-KKA to stabilize its alpha-helix.' 50981 BMRB 50983 'AMTC24-5. AMTC24-5 is a truncated version of AMTC27-6.' 50981 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50981 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34613690 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Designed Trp-Cage Proteins with Antimicrobial Activity and Enhanced Stability ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 60 _Citation.Journal_issue 42 _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 3187 _Citation.Page_last 3199 _Citation.Year 2021 _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 Nils Preusske . . . . 50981 1 2 Matthias Lipfert . . . . 50981 1 3 Sven Rothemund . . . . 50981 1 4 Matthias Leippe . . . . 50981 1 5 Frank Sonnichsen . D. . . 50981 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Trp-cage 50981 1 antimicrobial 50981 1 peptide 50981 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50981 _Assembly.ID 1 _Assembly.Name AMTC26-4 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 AMTC26-4 1 $entity_1 . . yes native yes no . . . 50981 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50981 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RIKDFLRKYAQWLADGGPSS GRPPPK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 26 _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 ; The chemical shifts reported here correspond to the folded state of AMTC31-6 which amounts to approximately 92% (while approximately 8% are un- or misfolded). ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'AMTC26-4 an N-terminally truncated version of AMTC31-6.' 50981 1 'AMTC26-4 has limited antimicrobial and pore-forming activity and no hemolytic activity.' 50981 1 ; AMTC31-6 is a synthetic fusion protein composed of antimicrobial peptide KR-12 fused to the residues 2-20 of the Trp-cage variant TC-KKA. ; 50981 1 'Due to its relatively stable fold it displays significant resistance against degradation by trypsin and chymotrypsin.' 50981 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 . ARG . 50981 1 2 . ILE . 50981 1 3 . LYS . 50981 1 4 . ASP . 50981 1 5 . PHE . 50981 1 6 . LEU . 50981 1 7 . ARG . 50981 1 8 . LYS . 50981 1 9 . TYR . 50981 1 10 . ALA . 50981 1 11 . GLN . 50981 1 12 . TRP . 50981 1 13 . LEU . 50981 1 14 . ALA . 50981 1 15 . ASP . 50981 1 16 . GLY . 50981 1 17 . GLY . 50981 1 18 . PRO . 50981 1 19 . SER . 50981 1 20 . SER . 50981 1 21 . GLY . 50981 1 22 . ARG . 50981 1 23 . PRO . 50981 1 24 . PRO . 50981 1 25 . PRO . 50981 1 26 . LYS . 50981 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 . ARG 1 1 50981 1 . ILE 2 2 50981 1 . LYS 3 3 50981 1 . ASP 4 4 50981 1 . PHE 5 5 50981 1 . LEU 6 6 50981 1 . ARG 7 7 50981 1 . LYS 8 8 50981 1 . TYR 9 9 50981 1 . ALA 10 10 50981 1 . GLN 11 11 50981 1 . TRP 12 12 50981 1 . LEU 13 13 50981 1 . ALA 14 14 50981 1 . ASP 15 15 50981 1 . GLY 16 16 50981 1 . GLY 17 17 50981 1 . PRO 18 18 50981 1 . SER 19 19 50981 1 . SER 20 20 50981 1 . GLY 21 21 50981 1 . ARG 22 22 50981 1 . PRO 23 23 50981 1 . PRO 24 24 50981 1 . PRO 25 25 50981 1 . LYS 26 26 50981 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50981 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 50981 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50981 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . 'Fmoc-based solid phase peptide synthesis' 50981 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50981 _Sample.ID 1 _Sample.Name AMTC26-4 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample was adjusted to pH = 5.4 +/- 0.1 using NaOH.' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '92% H2O/8% 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 AMTC26-4 'natural abundance' . . 1 $entity_1 . . 376 . . uM 37.6 . . . 50981 1 2 DSS 'natural abundance' . . . . . . 7.6 . . uM 0.76 . . . 50981 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 50981 _Sample_condition_list.ID 1 _Sample_condition_list.Name AMTC26-4 _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 5.4 0.1 pH 50981 1 pressure 1 . atm 50981 1 temperature 298 1 K 50981 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50981 _Software.ID 1 _Software.Type . _Software.Name NMRViewJ _Software.Version 9.2.0-b24 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50981 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50981 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50981 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50981 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'AV II' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '600.1 MHz' save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50981 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50981 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50981 1 3 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50981 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50981 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50981 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50981 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name AMTC26-4 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50981 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50981 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50981 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name AMTC26-4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-1H TOCSY' . . . 50981 1 3 '2D DQF-COSY' . . . 50981 1 4 '2D 1H-1H NOESY' . . . 50981 1 5 '2D 1H-13C HSQC' . . . 50981 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50981 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ARG HA H 1 4.1931 0.0000 . 1 . . . . . 1 ARG HA . 50981 1 2 . 1 . 1 1 1 ARG HB2 H 1 1.8609 0.0000 . 2 . . . . . 1 ARG HB2 . 50981 1 3 . 1 . 1 1 1 ARG HG2 H 1 1.6237 0.0000 . 2 . . . . . 1 ARG HG2 . 50981 1 4 . 1 . 1 1 1 ARG HD2 H 1 2.9569 0.0000 . 2 . . . . . 1 ARG HD2 . 50981 1 5 . 1 . 1 1 1 ARG HE H 1 7.1581 0.0000 . 1 . . . . . 1 ARG HE . 50981 1 6 . 1 . 1 1 1 ARG CA C 13 54.8402 0.0000 . 1 . . . . . 1 ARG CA . 50981 1 7 . 1 . 1 1 1 ARG CB C 13 31.2467 0.0000 . 1 . . . . . 1 ARG CB . 50981 1 8 . 1 . 1 1 1 ARG CG C 13 26.3759 0.0000 . 1 . . . . . 1 ARG CG . 50981 1 9 . 1 . 1 1 1 ARG CD C 13 42.7810 0.0000 . 1 . . . . . 1 ARG CD . 50981 1 10 . 1 . 1 2 2 ILE HA H 1 4.2378 0.0000 . 1 . . . . . 2 ILE HA . 50981 1 11 . 1 . 1 2 2 ILE HB H 1 1.9985 0.0000 . 1 . . . . . 2 ILE HB . 50981 1 12 . 1 . 1 2 2 ILE HG12 H 1 1.5384 0.0000 . 2 . . . . . 2 ILE HG12 . 50981 1 13 . 1 . 1 2 2 ILE HG13 H 1 1.3695 0.0000 . 2 . . . . . 2 ILE HG13 . 50981 1 14 . 1 . 1 2 2 ILE HG21 H 1 1.0228 0.0000 . 1 . . . . . 2 ILE HG21 . 50981 1 15 . 1 . 1 2 2 ILE HG22 H 1 1.0228 0.0000 . 1 . . . . . 2 ILE HG21 . 50981 1 16 . 1 . 1 2 2 ILE HG23 H 1 1.0228 0.0000 . 1 . . . . . 2 ILE HG21 . 50981 1 17 . 1 . 1 2 2 ILE HD11 H 1 0.9277 0.0000 . 1 . . . . . 2 ILE HD11 . 50981 1 18 . 1 . 1 2 2 ILE HD12 H 1 0.9277 0.0000 . 1 . . . . . 2 ILE HD11 . 50981 1 19 . 1 . 1 2 2 ILE HD13 H 1 0.9277 0.0000 . 1 . . . . . 2 ILE HD11 . 50981 1 20 . 1 . 1 2 2 ILE CA C 13 62.1100 0.0000 . 1 . . . . . 2 ILE CA . 50981 1 21 . 1 . 1 2 2 ILE CB C 13 39.1017 0.0000 . 1 . . . . . 2 ILE CB . 50981 1 22 . 1 . 1 2 2 ILE CG1 C 13 27.3465 0.0000 . 1 . . . . . 2 ILE CG1 . 50981 1 23 . 1 . 1 2 2 ILE CG2 C 13 17.6661 0.0000 . 1 . . . . . 2 ILE CG2 . 50981 1 24 . 1 . 1 2 2 ILE CD1 C 13 13.6899 0.0000 . 1 . . . . . 2 ILE CD1 . 50981 1 25 . 1 . 1 3 3 LYS H H 1 8.5669 0.0000 . 1 . . . . . 3 LYS H . 50981 1 26 . 1 . 1 3 3 LYS HA H 1 4.1847 0.0000 . 1 . . . . . 3 LYS HA . 50981 1 27 . 1 . 1 3 3 LYS HB2 H 1 1.8235 0.0000 . 2 . . . . . 3 LYS HB2 . 50981 1 28 . 1 . 1 3 3 LYS HG2 H 1 1.5269 0.0000 . 2 . . . . . 3 LYS HG2 . 50981 1 29 . 1 . 1 3 3 LYS HG3 H 1 1.4512 0.0000 . 2 . . . . . 3 LYS HG3 . 50981 1 30 . 1 . 1 3 3 LYS HD2 H 1 1.7230 0.0000 . 2 . . . . . 3 LYS HD2 . 50981 1 31 . 1 . 1 3 3 LYS HE2 H 1 3.0177 0.0000 . 2 . . . . . 3 LYS HE2 . 50981 1 32 . 1 . 1 3 3 LYS CA C 13 58.1491 0.0000 . 1 . . . . . 3 LYS CA . 50981 1 33 . 1 . 1 3 3 LYS CB C 13 32.8451 0.0000 . 1 . . . . . 3 LYS CB . 50981 1 34 . 1 . 1 3 3 LYS CG C 13 25.1759 0.0000 . 1 . . . . . 3 LYS CG . 50981 1 35 . 1 . 1 3 3 LYS CD C 13 29.3952 0.0000 . 1 . . . . . 3 LYS CD . 50981 1 36 . 1 . 1 3 3 LYS CE C 13 42.2092 0.0000 . 1 . . . . . 3 LYS CE . 50981 1 37 . 1 . 1 4 4 ASP H H 1 8.5133 0.0000 . 1 . . . . . 4 ASP H . 50981 1 38 . 1 . 1 4 4 ASP HA H 1 4.5949 0.0000 . 1 . . . . . 4 ASP HA . 50981 1 39 . 1 . 1 4 4 ASP HB2 H 1 2.8026 0.0000 . 2 . . . . . 4 ASP HB2 . 50981 1 40 . 1 . 1 4 4 ASP HB3 H 1 2.7082 0.0000 . 2 . . . . . 4 ASP HB3 . 50981 1 41 . 1 . 1 4 4 ASP CB C 13 40.5647 0.0000 . 1 . . . . . 4 ASP CB . 50981 1 42 . 1 . 1 5 5 PHE H H 1 7.9395 0.0000 . 1 . . . . . 5 PHE H . 50981 1 43 . 1 . 1 5 5 PHE HA H 1 4.0427 0.0000 . 1 . . . . . 5 PHE HA . 50981 1 44 . 1 . 1 5 5 PHE HB2 H 1 3.3672 0.0000 . 2 . . . . . 5 PHE HB2 . 50981 1 45 . 1 . 1 5 5 PHE HB3 H 1 2.9623 0.0000 . 2 . . . . . 5 PHE HB3 . 50981 1 46 . 1 . 1 5 5 PHE HD1 H 1 7.0861 0.0000 . 3 . . . . . 5 PHE HD1 . 50981 1 47 . 1 . 1 5 5 PHE HE1 H 1 7.1610 0.0000 . 3 . . . . . 5 PHE HE1 . 50981 1 48 . 1 . 1 5 5 PHE HZ H 1 7.0048 0.0000 . 1 . . . . . 5 PHE HZ . 50981 1 49 . 1 . 1 5 5 PHE CA C 13 61.9173 0.0000 . 1 . . . . . 5 PHE CA . 50981 1 50 . 1 . 1 5 5 PHE CB C 13 39.6863 0.0000 . 1 . . . . . 5 PHE CB . 50981 1 51 . 1 . 1 5 5 PHE CD1 C 13 131.7114 0.0000 . 3 . . . . . 5 PHE CD1 . 50981 1 52 . 1 . 1 5 5 PHE CE1 C 13 131.3746 0.0000 . 3 . . . . . 5 PHE CE1 . 50981 1 53 . 1 . 1 5 5 PHE CZ C 13 130.0835 0.0000 . 1 . . . . . 5 PHE CZ . 50981 1 54 . 1 . 1 6 6 LEU H H 1 8.3374 0.0000 . 1 . . . . . 6 LEU H . 50981 1 55 . 1 . 1 6 6 LEU HA H 1 3.9409 0.0000 . 1 . . . . . 6 LEU HA . 50981 1 56 . 1 . 1 6 6 LEU HB2 H 1 1.8157 0.0000 . 2 . . . . . 6 LEU HB2 . 50981 1 57 . 1 . 1 6 6 LEU HB3 H 1 1.5771 0.0000 . 2 . . . . . 6 LEU HB3 . 50981 1 58 . 1 . 1 6 6 LEU HG H 1 1.7937 0.0000 . 1 . . . . . 6 LEU HG . 50981 1 59 . 1 . 1 6 6 LEU HD11 H 1 0.9973 0.0000 . 2 . . . . . 6 LEU HD11 . 50981 1 60 . 1 . 1 6 6 LEU HD12 H 1 0.9973 0.0000 . 2 . . . . . 6 LEU HD11 . 50981 1 61 . 1 . 1 6 6 LEU HD13 H 1 0.9973 0.0000 . 2 . . . . . 6 LEU HD11 . 50981 1 62 . 1 . 1 6 6 LEU HD21 H 1 0.9535 0.0000 . 2 . . . . . 6 LEU HD21 . 50981 1 63 . 1 . 1 6 6 LEU HD22 H 1 0.9535 0.0000 . 2 . . . . . 6 LEU HD21 . 50981 1 64 . 1 . 1 6 6 LEU HD23 H 1 0.9535 0.0000 . 2 . . . . . 6 LEU HD21 . 50981 1 65 . 1 . 1 6 6 LEU CA C 13 57.8352 0.0000 . 1 . . . . . 6 LEU CA . 50981 1 66 . 1 . 1 6 6 LEU CB C 13 41.5020 0.0000 . 1 . . . . . 6 LEU CB . 50981 1 67 . 1 . 1 6 6 LEU CG C 13 26.9936 0.0000 . 1 . . . . . 6 LEU CG . 50981 1 68 . 1 . 1 6 6 LEU CD1 C 13 25.3375 0.0000 . 2 . . . . . 6 LEU CD1 . 50981 1 69 . 1 . 1 6 6 LEU CD2 C 13 23.0728 0.0000 . 2 . . . . . 6 LEU CD2 . 50981 1 70 . 1 . 1 7 7 ARG H H 1 7.9534 0.0000 . 1 . . . . . 7 ARG H . 50981 1 71 . 1 . 1 7 7 ARG HA H 1 4.1609 0.0000 . 1 . . . . . 7 ARG HA . 50981 1 72 . 1 . 1 7 7 ARG HB2 H 1 1.9141 0.0000 . 2 . . . . . 7 ARG HB2 . 50981 1 73 . 1 . 1 7 7 ARG HG2 H 1 1.7467 0.0000 . 2 . . . . . 7 ARG HG2 . 50981 1 74 . 1 . 1 7 7 ARG HG3 H 1 1.6399 0.0000 . 2 . . . . . 7 ARG HG3 . 50981 1 75 . 1 . 1 7 7 ARG HD2 H 1 3.2448 0.0000 . 2 . . . . . 7 ARG HD2 . 50981 1 76 . 1 . 1 7 7 ARG HE H 1 7.4081 0.0000 . 1 . . . . . 7 ARG HE . 50981 1 77 . 1 . 1 7 7 ARG CA C 13 58.9383 0.0000 . 1 . . . . . 7 ARG CA . 50981 1 78 . 1 . 1 7 7 ARG CB C 13 30.2795 0.0000 . 1 . . . . . 7 ARG CB . 50981 1 79 . 1 . 1 7 7 ARG CG C 13 27.1165 0.0000 . 1 . . . . . 7 ARG CG . 50981 1 80 . 1 . 1 7 7 ARG CD C 13 43.3442 0.0000 . 1 . . . . . 7 ARG CD . 50981 1 81 . 1 . 1 8 8 LYS H H 1 8.1302 0.0000 . 1 . . . . . 8 LYS H . 50981 1 82 . 1 . 1 8 8 LYS HA H 1 4.1007 0.0000 . 1 . . . . . 8 LYS HA . 50981 1 83 . 1 . 1 8 8 LYS HB2 H 1 1.7934 0.0000 . 2 . . . . . 8 LYS HB2 . 50981 1 84 . 1 . 1 8 8 LYS HB3 H 1 1.6954 0.0000 . 2 . . . . . 8 LYS HB3 . 50981 1 85 . 1 . 1 8 8 LYS HG2 H 1 1.5714 0.0000 . 2 . . . . . 8 LYS HG2 . 50981 1 86 . 1 . 1 8 8 LYS HD2 H 1 1.6794 0.0000 . 2 . . . . . 8 LYS HD2 . 50981 1 87 . 1 . 1 8 8 LYS HE2 H 1 2.9906 0.0000 . 2 . . . . . 8 LYS HE2 . 50981 1 88 . 1 . 1 8 8 LYS CA C 13 59.0762 0.0000 . 1 . . . . . 8 LYS CA . 50981 1 89 . 1 . 1 8 8 LYS CB C 13 32.5381 0.0000 . 1 . . . . . 8 LYS CB . 50981 1 90 . 1 . 1 8 8 LYS CG C 13 25.9493 0.0000 . 1 . . . . . 8 LYS CG . 50981 1 91 . 1 . 1 8 8 LYS CD C 13 29.3372 0.0000 . 1 . . . . . 8 LYS CD . 50981 1 92 . 1 . 1 8 8 LYS CE C 13 42.5405 0.0000 . 1 . . . . . 8 LYS CE . 50981 1 93 . 1 . 1 9 9 TYR H H 1 9.0935 0.0000 . 1 . . . . . 9 TYR H . 50981 1 94 . 1 . 1 9 9 TYR HA H 1 3.8988 0.0000 . 1 . . . . . 9 TYR HA . 50981 1 95 . 1 . 1 9 9 TYR HB2 H 1 2.8012 0.0000 . 2 . . . . . 9 TYR HB2 . 50981 1 96 . 1 . 1 9 9 TYR HB3 H 1 2.3482 0.0000 . 2 . . . . . 9 TYR HB3 . 50981 1 97 . 1 . 1 9 9 TYR HD1 H 1 6.9497 0.0000 . 3 . . . . . 9 TYR HD1 . 50981 1 98 . 1 . 1 9 9 TYR HE1 H 1 6.8619 0.0000 . 3 . . . . . 9 TYR HE1 . 50981 1 99 . 1 . 1 9 9 TYR CA C 13 62.8697 0.0000 . 1 . . . . . 9 TYR CA . 50981 1 100 . 1 . 1 9 9 TYR CB C 13 38.1090 0.0000 . 1 . . . . . 9 TYR CB . 50981 1 101 . 1 . 1 9 9 TYR CD1 C 13 132.8723 0.0000 . 3 . . . . . 9 TYR CD1 . 50981 1 102 . 1 . 1 9 9 TYR CE1 C 13 118.4083 0.0000 . 3 . . . . . 9 TYR CE1 . 50981 1 103 . 1 . 1 10 10 ALA H H 1 8.1250 0.0000 . 1 . . . . . 10 ALA H . 50981 1 104 . 1 . 1 10 10 ALA HA H 1 4.1198 0.0000 . 1 . . . . . 10 ALA HA . 50981 1 105 . 1 . 1 10 10 ALA HB1 H 1 1.5587 0.0000 . 1 . . . . . 10 ALA HB1 . 50981 1 106 . 1 . 1 10 10 ALA HB2 H 1 1.5587 0.0000 . 1 . . . . . 10 ALA HB1 . 50981 1 107 . 1 . 1 10 10 ALA HB3 H 1 1.5587 0.0000 . 1 . . . . . 10 ALA HB1 . 50981 1 108 . 1 . 1 10 10 ALA CA C 13 55.1228 0.0000 . 1 . . . . . 10 ALA CA . 50981 1 109 . 1 . 1 10 10 ALA CB C 13 17.9281 0.0000 . 1 . . . . . 10 ALA CB . 50981 1 110 . 1 . 1 11 11 GLN H H 1 8.0175 0.0000 . 1 . . . . . 11 GLN H . 50981 1 111 . 1 . 1 11 11 GLN HA H 1 3.9976 0.0000 . 1 . . . . . 11 GLN HA . 50981 1 112 . 1 . 1 11 11 GLN HB2 H 1 2.1978 0.0000 . 2 . . . . . 11 GLN HB2 . 50981 1 113 . 1 . 1 11 11 GLN HB3 H 1 2.0960 0.0000 . 2 . . . . . 11 GLN HB3 . 50981 1 114 . 1 . 1 11 11 GLN HG2 H 1 2.3920 0.0000 . 2 . . . . . 11 GLN HG2 . 50981 1 115 . 1 . 1 11 11 GLN HE21 H 1 7.7472 0.0000 . 2 . . . . . 11 GLN HE21 . 50981 1 116 . 1 . 1 11 11 GLN HE22 H 1 6.9017 0.0000 . 2 . . . . . 11 GLN HE22 . 50981 1 117 . 1 . 1 11 11 GLN CA C 13 58.2046 0.0000 . 1 . . . . . 11 GLN CA . 50981 1 118 . 1 . 1 11 11 GLN CB C 13 28.2925 0.0000 . 1 . . . . . 11 GLN CB . 50981 1 119 . 1 . 1 11 11 GLN CG C 13 33.7703 0.0000 . 1 . . . . . 11 GLN CG . 50981 1 120 . 1 . 1 12 12 TRP H H 1 7.9394 0.0000 . 1 . . . . . 12 TRP H . 50981 1 121 . 1 . 1 12 12 TRP HA H 1 4.2387 0.0000 . 1 . . . . . 12 TRP HA . 50981 1 122 . 1 . 1 12 12 TRP HB2 H 1 3.1220 0.0000 . 1 . . . . . 12 TRP HB2 . 50981 1 123 . 1 . 1 12 12 TRP HB3 H 1 3.4514 0.0000 . 1 . . . . . 12 TRP HB3 . 50981 1 124 . 1 . 1 12 12 TRP HD1 H 1 6.9930 0.0000 . 1 . . . . . 12 TRP HD1 . 50981 1 125 . 1 . 1 12 12 TRP HE1 H 1 9.7251 0.0000 . 1 . . . . . 12 TRP HE1 . 50981 1 126 . 1 . 1 12 12 TRP HE3 H 1 6.9800 0.0000 . 1 . . . . . 12 TRP HE3 . 50981 1 127 . 1 . 1 12 12 TRP HZ2 H 1 7.2133 0.0000 . 1 . . . . . 12 TRP HZ2 . 50981 1 128 . 1 . 1 12 12 TRP HZ3 H 1 7.1079 0.0000 . 1 . . . . . 12 TRP HZ3 . 50981 1 129 . 1 . 1 12 12 TRP HH2 H 1 7.2136 0.0000 . 1 . . . . . 12 TRP HH2 . 50981 1 130 . 1 . 1 12 12 TRP CA C 13 61.9876 0.0000 . 1 . . . . . 12 TRP CA . 50981 1 131 . 1 . 1 12 12 TRP CB C 13 27.5837 0.0000 . 1 . . . . . 12 TRP CB . 50981 1 132 . 1 . 1 12 12 TRP CD1 C 13 127.3760 0.0000 . 1 . . . . . 12 TRP CD1 . 50981 1 133 . 1 . 1 12 12 TRP CE3 C 13 120.5723 0.0000 . 1 . . . . . 12 TRP CE3 . 50981 1 134 . 1 . 1 12 12 TRP CZ2 C 13 114.2148 0.0000 . 1 . . . . . 12 TRP CZ2 . 50981 1 135 . 1 . 1 12 12 TRP CZ3 C 13 122.8212 0.0000 . 1 . . . . . 12 TRP CZ3 . 50981 1 136 . 1 . 1 12 12 TRP CH2 C 13 123.7362 0.0000 . 1 . . . . . 12 TRP CH2 . 50981 1 137 . 1 . 1 13 13 LEU H H 1 8.3405 0.0000 . 1 . . . . . 13 LEU H . 50981 1 138 . 1 . 1 13 13 LEU HA H 1 3.3903 0.0000 . 1 . . . . . 13 LEU HA . 50981 1 139 . 1 . 1 13 13 LEU HB2 H 1 1.8267 0.0000 . 2 . . . . . 13 LEU HB2 . 50981 1 140 . 1 . 1 13 13 LEU HB3 H 1 1.3726 0.0000 . 2 . . . . . 13 LEU HB3 . 50981 1 141 . 1 . 1 13 13 LEU HG H 1 1.6122 0.0000 . 1 . . . . . 13 LEU HG . 50981 1 142 . 1 . 1 13 13 LEU HD11 H 1 0.9591 0.0000 . 1 . . . . . 13 LEU HD11 . 50981 1 143 . 1 . 1 13 13 LEU HD12 H 1 0.9591 0.0000 . 1 . . . . . 13 LEU HD11 . 50981 1 144 . 1 . 1 13 13 LEU HD13 H 1 0.9591 0.0000 . 1 . . . . . 13 LEU HD11 . 50981 1 145 . 1 . 1 13 13 LEU HD21 H 1 0.8450 0.0000 . 1 . . . . . 13 LEU HD21 . 50981 1 146 . 1 . 1 13 13 LEU HD22 H 1 0.8450 0.0000 . 1 . . . . . 13 LEU HD21 . 50981 1 147 . 1 . 1 13 13 LEU HD23 H 1 0.8450 0.0000 . 1 . . . . . 13 LEU HD21 . 50981 1 148 . 1 . 1 13 13 LEU CA C 13 57.8055 0.0000 . 1 . . . . . 13 LEU CA . 50981 1 149 . 1 . 1 13 13 LEU CB C 13 42.0405 0.0000 . 1 . . . . . 13 LEU CB . 50981 1 150 . 1 . 1 13 13 LEU CG C 13 26.2119 0.0000 . 1 . . . . . 13 LEU CG . 50981 1 151 . 1 . 1 13 13 LEU CD1 C 13 25.8656 0.0000 . 1 . . . . . 13 LEU CD1 . 50981 1 152 . 1 . 1 13 13 LEU CD2 C 13 23.1957 0.0000 . 1 . . . . . 13 LEU CD2 . 50981 1 153 . 1 . 1 14 14 ALA H H 1 8.1474 0.0000 . 1 . . . . . 14 ALA H . 50981 1 154 . 1 . 1 14 14 ALA HA H 1 4.0369 0.0000 . 1 . . . . . 14 ALA HA . 50981 1 155 . 1 . 1 14 14 ALA HB1 H 1 1.4645 0.0000 . 1 . . . . . 14 ALA HB1 . 50981 1 156 . 1 . 1 14 14 ALA HB2 H 1 1.4645 0.0000 . 1 . . . . . 14 ALA HB1 . 50981 1 157 . 1 . 1 14 14 ALA HB3 H 1 1.4645 0.0000 . 1 . . . . . 14 ALA HB1 . 50981 1 158 . 1 . 1 14 14 ALA CA C 13 54.6182 0.0000 . 1 . . . . . 14 ALA CA . 50981 1 159 . 1 . 1 14 14 ALA CB C 13 17.6893 0.0000 . 1 . . . . . 14 ALA CB . 50981 1 160 . 1 . 1 15 15 ASP H H 1 7.8407 0.0000 . 1 . . . . . 15 ASP H . 50981 1 161 . 1 . 1 15 15 ASP HA H 1 4.5580 0.0000 . 1 . . . . . 15 ASP HA . 50981 1 162 . 1 . 1 15 15 ASP HB2 H 1 2.8718 0.0000 . 2 . . . . . 15 ASP HB2 . 50981 1 163 . 1 . 1 15 15 ASP HB3 H 1 2.6947 0.0000 . 2 . . . . . 15 ASP HB3 . 50981 1 164 . 1 . 1 15 15 ASP CB C 13 40.6738 0.0000 . 1 . . . . . 15 ASP CB . 50981 1 165 . 1 . 1 16 16 GLY H H 1 7.5565 0.0000 . 1 . . . . . 16 GLY H . 50981 1 166 . 1 . 1 16 16 GLY HA2 H 1 3.4836 0.0000 . 1 . . . . . 16 GLY HA2 . 50981 1 167 . 1 . 1 16 16 GLY HA3 H 1 4.1569 0.0000 . 1 . . . . . 16 GLY HA3 . 50981 1 168 . 1 . 1 16 16 GLY CA C 13 43.9009 0.0000 . 1 . . . . . 16 GLY CA . 50981 1 169 . 1 . 1 17 17 GLY H H 1 8.3509 0.0000 . 1 . . . . . 17 GLY H . 50981 1 170 . 1 . 1 17 17 GLY HA2 H 1 0.9253 0.0000 . 1 . . . . . 17 GLY HA2 . 50981 1 171 . 1 . 1 17 17 GLY HA3 H 1 3.1335 0.0000 . 1 . . . . . 17 GLY HA3 . 50981 1 172 . 1 . 1 17 17 GLY CA C 13 43.3265 0.0000 . 1 . . . . . 17 GLY CA . 50981 1 173 . 1 . 1 18 18 PRO HA H 1 4.6052 0.0000 . 1 . . . . . 18 PRO HA . 50981 1 174 . 1 . 1 18 18 PRO HB2 H 1 2.0693 0.0000 . 1 . . . . . 18 PRO HB2 . 50981 1 175 . 1 . 1 18 18 PRO HB3 H 1 2.5184 0.0000 . 1 . . . . . 18 PRO HB3 . 50981 1 176 . 1 . 1 18 18 PRO HG2 H 1 2.1579 0.0000 . 2 . . . . . 18 PRO HG2 . 50981 1 177 . 1 . 1 18 18 PRO HD2 H 1 3.8106 0.0000 . 1 . . . . . 18 PRO HD2 . 50981 1 178 . 1 . 1 18 18 PRO HD3 H 1 3.4120 0.0000 . 1 . . . . . 18 PRO HD3 . 50981 1 179 . 1 . 1 18 18 PRO CB C 13 31.9649 0.0000 . 1 . . . . . 18 PRO CB . 50981 1 180 . 1 . 1 18 18 PRO CG C 13 27.3735 0.0000 . 1 . . . . . 18 PRO CG . 50981 1 181 . 1 . 1 18 18 PRO CD C 13 50.9066 0.0000 . 1 . . . . . 18 PRO CD . 50981 1 182 . 1 . 1 19 19 SER H H 1 7.7233 0.0000 . 1 . . . . . 19 SER H . 50981 1 183 . 1 . 1 19 19 SER HA H 1 4.4712 0.0000 . 1 . . . . . 19 SER HA . 50981 1 184 . 1 . 1 19 19 SER HB2 H 1 3.9232 0.0000 . 2 . . . . . 19 SER HB2 . 50981 1 185 . 1 . 1 19 19 SER CA C 13 59.2196 0.0000 . 1 . . . . . 19 SER CA . 50981 1 186 . 1 . 1 19 19 SER CB C 13 63.0683 0.0000 . 1 . . . . . 19 SER CB . 50981 1 187 . 1 . 1 20 20 SER H H 1 8.1518 0.0000 . 1 . . . . . 20 SER H . 50981 1 188 . 1 . 1 20 20 SER HA H 1 4.1743 0.0000 . 1 . . . . . 20 SER HA . 50981 1 189 . 1 . 1 20 20 SER HB2 H 1 3.8593 0.0000 . 2 . . . . . 20 SER HB2 . 50981 1 190 . 1 . 1 20 20 SER HB3 H 1 3.5129 0.0000 . 2 . . . . . 20 SER HB3 . 50981 1 191 . 1 . 1 20 20 SER CA C 13 60.0621 0.0000 . 1 . . . . . 20 SER CA . 50981 1 192 . 1 . 1 20 20 SER CB C 13 65.1388 0.0000 . 1 . . . . . 20 SER CB . 50981 1 193 . 1 . 1 21 21 GLY H H 1 7.9245 0.0000 . 1 . . . . . 21 GLY H . 50981 1 194 . 1 . 1 21 21 GLY HA2 H 1 3.8144 0.0000 . 1 . . . . . 21 GLY HA2 . 50981 1 195 . 1 . 1 21 21 GLY HA3 H 1 4.2595 0.0000 . 1 . . . . . 21 GLY HA3 . 50981 1 196 . 1 . 1 21 21 GLY CA C 13 45.3460 0.0000 . 1 . . . . . 21 GLY CA . 50981 1 197 . 1 . 1 22 22 ARG H H 1 8.1142 0.0000 . 1 . . . . . 22 ARG H . 50981 1 198 . 1 . 1 22 22 ARG HA H 1 5.0086 0.0000 . 1 . . . . . 22 ARG HA . 50981 1 199 . 1 . 1 22 22 ARG HB2 H 1 1.8556 0.0000 . 2 . . . . . 22 ARG HB2 . 50981 1 200 . 1 . 1 22 22 ARG HG2 H 1 1.8013 0.0000 . 2 . . . . . 22 ARG HG2 . 50981 1 201 . 1 . 1 22 22 ARG HG3 H 1 1.6599 0.0000 . 2 . . . . . 22 ARG HG3 . 50981 1 202 . 1 . 1 22 22 ARG HD2 H 1 3.3039 0.0000 . 2 . . . . . 22 ARG HD2 . 50981 1 203 . 1 . 1 22 22 ARG HD3 H 1 3.2197 0.0000 . 2 . . . . . 22 ARG HD3 . 50981 1 204 . 1 . 1 22 22 ARG HE H 1 7.4861 0.0000 . 1 . . . . . 22 ARG HE . 50981 1 205 . 1 . 1 22 22 ARG CB C 13 30.9770 0.0000 . 1 . . . . . 22 ARG CB . 50981 1 206 . 1 . 1 22 22 ARG CG C 13 26.9872 0.0000 . 1 . . . . . 22 ARG CG . 50981 1 207 . 1 . 1 22 22 ARG CD C 13 43.3779 0.0000 . 1 . . . . . 22 ARG CD . 50981 1 208 . 1 . 1 23 23 PRO HB2 H 1 1.8195 0.0000 . 2 . . . . . 23 PRO HB2 . 50981 1 209 . 1 . 1 23 23 PRO HB3 H 1 2.3463 0.0000 . 2 . . . . . 23 PRO HB3 . 50981 1 210 . 1 . 1 23 23 PRO HG2 H 1 2.0171 0.0000 . 2 . . . . . 23 PRO HG2 . 50981 1 211 . 1 . 1 23 23 PRO HD2 H 1 3.6756 0.0000 . 2 . . . . . 23 PRO HD2 . 50981 1 212 . 1 . 1 23 23 PRO HD3 H 1 3.8816 0.0000 . 2 . . . . . 23 PRO HD3 . 50981 1 213 . 1 . 1 23 23 PRO CB C 13 30.5817 0.0000 . 1 . . . . . 23 PRO CB . 50981 1 214 . 1 . 1 23 23 PRO CG C 13 27.1507 0.0000 . 1 . . . . . 23 PRO CG . 50981 1 215 . 1 . 1 23 23 PRO CD C 13 50.5674 0.0000 . 1 . . . . . 23 PRO CD . 50981 1 216 . 1 . 1 24 24 PRO HA H 1 2.6073 0.0000 . 1 . . . . . 24 PRO HA . 50981 1 217 . 1 . 1 24 24 PRO HB2 H 1 1.3294 0.0000 . 1 . . . . . 24 PRO HB2 . 50981 1 218 . 1 . 1 24 24 PRO HB3 H 1 0.2628 0.0000 . 1 . . . . . 24 PRO HB3 . 50981 1 219 . 1 . 1 24 24 PRO HG2 H 1 1.6788 0.0000 . 2 . . . . . 24 PRO HG2 . 50981 1 220 . 1 . 1 24 24 PRO HD2 H 1 3.5367 0.0000 . 2 . . . . . 24 PRO HD2 . 50981 1 221 . 1 . 1 24 24 PRO CA C 13 60.2528 0.0000 . 1 . . . . . 24 PRO CA . 50981 1 222 . 1 . 1 24 24 PRO CB C 13 28.9292 0.0000 . 1 . . . . . 24 PRO CB . 50981 1 223 . 1 . 1 24 24 PRO CG C 13 26.6754 0.0000 . 1 . . . . . 24 PRO CG . 50981 1 224 . 1 . 1 24 24 PRO CD C 13 49.7147 0.0000 . 1 . . . . . 24 PRO CD . 50981 1 225 . 1 . 1 25 25 PRO HA H 1 4.3238 0.0000 . 1 . . . . . 25 PRO HA . 50981 1 226 . 1 . 1 25 25 PRO HB2 H 1 1.8596 0.0000 . 1 . . . . . 25 PRO HB2 . 50981 1 227 . 1 . 1 25 25 PRO HB3 H 1 2.1973 0.0000 . 1 . . . . . 25 PRO HB3 . 50981 1 228 . 1 . 1 25 25 PRO HG2 H 1 1.7231 0.0000 . 1 . . . . . 25 PRO HG2 . 50981 1 229 . 1 . 1 25 25 PRO HG3 H 1 1.6527 0.0000 . 1 . . . . . 25 PRO HG3 . 50981 1 230 . 1 . 1 25 25 PRO HD2 H 1 2.9135 0.0000 . 1 . . . . . 25 PRO HD2 . 50981 1 231 . 1 . 1 25 25 PRO HD3 H 1 3.1191 0.0000 . 1 . . . . . 25 PRO HD3 . 50981 1 232 . 1 . 1 25 25 PRO CA C 13 62.6398 0.0000 . 1 . . . . . 25 PRO CA . 50981 1 233 . 1 . 1 25 25 PRO CB C 13 32.0655 0.0000 . 1 . . . . . 25 PRO CB . 50981 1 234 . 1 . 1 25 25 PRO CG C 13 26.7205 0.0000 . 1 . . . . . 25 PRO CG . 50981 1 235 . 1 . 1 25 25 PRO CD C 13 49.4554 0.0000 . 1 . . . . . 25 PRO CD . 50981 1 236 . 1 . 1 26 26 LYS H H 1 7.6971 0.0000 . 1 . . . . . 26 LYS H . 50981 1 237 . 1 . 1 26 26 LYS HA H 1 4.2154 0.0000 . 1 . . . . . 26 LYS HA . 50981 1 238 . 1 . 1 26 26 LYS HB2 H 1 1.7375 0.0000 . 2 . . . . . 26 LYS HB2 . 50981 1 239 . 1 . 1 26 26 LYS HB3 H 1 1.6320 0.0000 . 2 . . . . . 26 LYS HB3 . 50981 1 240 . 1 . 1 26 26 LYS HG2 H 1 1.3396 0.0000 . 2 . . . . . 26 LYS HG2 . 50981 1 241 . 1 . 1 26 26 LYS HD2 H 1 1.6207 0.0000 . 2 . . . . . 26 LYS HD2 . 50981 1 242 . 1 . 1 26 26 LYS HE2 H 1 2.9389 0.0000 . 2 . . . . . 26 LYS HE2 . 50981 1 243 . 1 . 1 26 26 LYS CA C 13 57.6167 0.0000 . 1 . . . . . 26 LYS CA . 50981 1 244 . 1 . 1 26 26 LYS CB C 13 34.8756 0.0000 . 1 . . . . . 26 LYS CB . 50981 1 245 . 1 . 1 26 26 LYS CG C 13 24.6544 0.0000 . 1 . . . . . 26 LYS CG . 50981 1 246 . 1 . 1 26 26 LYS CD C 13 29.2967 0.0000 . 1 . . . . . 26 LYS CD . 50981 1 247 . 1 . 1 26 26 LYS CE C 13 42.4602 0.0000 . 1 . . . . . 26 LYS CE . 50981 1 stop_ save_