data_50982 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50982 _Entry.Title ; AMTC27-6 ; _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 AMTC27-6 in H2O (8.3% (v/v) D2O for locking) at pH = 5.5. AMTC27-6 is an antimicrobial peptide. Its design is based on the Trp-cage variant 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 50982 2 Frank Sonnichsen . D. . 0000-0002-4539-3755 50982 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' . 50982 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50982 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 97 50982 '1H chemical shifts' 175 50982 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' 50982 1 . . 2021-10-07 2021-06-17 original author 'original release' 50982 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. ; 50982 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. ; 50982 BMRB 50979 'Helix19-6. Helix19-6 is a peptide comprising residues 1-19 of AMTC31-6 (i.e. the alpha helix of AMTC31-6).' 50982 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. ; 50982 BMRB 50981 'AMTC26-4. AMTC26-4 is an N-terminally truncated version of AMTC31-6.' 50982 BMRB 50983 'AMTC24-5. AMTC24-5 is a truncated version of AMTC27-6.' 50982 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50982 _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 . . . . 50982 1 2 Matthias Lipfert . . . . 50982 1 3 Sven Rothemund . . . . 50982 1 4 Matthias Leippe . . . . 50982 1 5 Frank Sonnichsen . D. . . 50982 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Trp-cage 50982 1 antimicrobial 50982 1 peptide 50982 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50982 _Assembly.ID 1 _Assembly.Name AMTC27-6 _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 AMTC27-6 1 $entity_1 . . yes native yes no . . . 50982 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50982 _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 ; GIVRIFKRLYKQWLKDGGPS SGRPPPK ; _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 27 _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 AMTC27-6 which amounts to approximately 77% (while approximately 23% 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 'AMTC27-6 has potent antimicrobial and pore-forming activity and negligible hemolytic activity.' 50982 1 'Its design was based on the Trp-cage variant TC-KKA.' 50982 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 . GLY . 50982 1 2 . ILE . 50982 1 3 . VAL . 50982 1 4 . ARG . 50982 1 5 . ILE . 50982 1 6 . PHE . 50982 1 7 . LYS . 50982 1 8 . ARG . 50982 1 9 . LEU . 50982 1 10 . TYR . 50982 1 11 . LYS . 50982 1 12 . GLN . 50982 1 13 . TRP . 50982 1 14 . LEU . 50982 1 15 . LYS . 50982 1 16 . ASP . 50982 1 17 . GLY . 50982 1 18 . GLY . 50982 1 19 . PRO . 50982 1 20 . SER . 50982 1 21 . SER . 50982 1 22 . GLY . 50982 1 23 . ARG . 50982 1 24 . PRO . 50982 1 25 . PRO . 50982 1 26 . PRO . 50982 1 27 . LYS . 50982 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 50982 1 . ILE 2 2 50982 1 . VAL 3 3 50982 1 . ARG 4 4 50982 1 . ILE 5 5 50982 1 . PHE 6 6 50982 1 . LYS 7 7 50982 1 . ARG 8 8 50982 1 . LEU 9 9 50982 1 . TYR 10 10 50982 1 . LYS 11 11 50982 1 . GLN 12 12 50982 1 . TRP 13 13 50982 1 . LEU 14 14 50982 1 . LYS 15 15 50982 1 . ASP 16 16 50982 1 . GLY 17 17 50982 1 . GLY 18 18 50982 1 . PRO 19 19 50982 1 . SER 20 20 50982 1 . SER 21 21 50982 1 . GLY 22 22 50982 1 . ARG 23 23 50982 1 . PRO 24 24 50982 1 . PRO 25 25 50982 1 . PRO 26 26 50982 1 . LYS 27 27 50982 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 50982 _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' . . . . . . . . . . . . . . . . . . . . . . 50982 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 50982 _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' 50982 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50982 _Sample.ID 1 _Sample.Name AMTC27-6 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample was adjusted to pH = 5.5 +/- 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 AMTC27-6 'natural abundance' . . 1 $entity_1 . . 384 . . uM 38.4 . . . 50982 1 2 DSS 'natural abundance' . . . . . . 7.6 . . uM 0.76 . . . 50982 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 50982 _Sample_condition_list.ID 1 _Sample_condition_list.Name AMTC27-6 _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 5.5 0.1 pH 50982 1 pressure 1 . atm 50982 1 temperature 298 1 K 50982 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50982 _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' . 50982 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50982 _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 . 50982 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 50982 _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 50982 _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 . . . . . . . . . . . . . . . . . 50982 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50982 1 3 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50982 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50982 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50982 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 50982 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name AMTC27-6 _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 . . . . . 50982 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50982 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 50982 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name AMTC27-6 _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' . . . 50982 1 3 '2D DQF-COSY' . . . 50982 1 4 '2D 1H-1H NOESY' . . . 50982 1 5 '2D 1H-13C HSQC' . . . 50982 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 . . 50982 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 GLY HA2 H 1 3.8563 0.0000 . 2 . . . . . 1 GLY HA2 . 50982 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.8564 0.0000 . 2 . . . . . 1 GLY HA3 . 50982 1 3 . 1 . 1 1 1 GLY CA C 13 43.2850 0.0000 . 1 . . . . . 1 GLY CA . 50982 1 4 . 1 . 1 2 2 ILE HA H 1 4.2323 0.0000 . 1 . . . . . 2 ILE HA . 50982 1 5 . 1 . 1 2 2 ILE HB H 1 1.8263 0.0000 . 1 . . . . . 2 ILE HB . 50982 1 6 . 1 . 1 2 2 ILE HG12 H 1 1.4630 0.0000 . 2 . . . . . 2 ILE HG12 . 50982 1 7 . 1 . 1 2 2 ILE HG13 H 1 1.1784 0.0000 . 2 . . . . . 2 ILE HG13 . 50982 1 8 . 1 . 1 2 2 ILE HG21 H 1 0.8893 0.0000 . 1 . . . . . 2 ILE HG21 . 50982 1 9 . 1 . 1 2 2 ILE HG22 H 1 0.8893 0.0000 . 1 . . . . . 2 ILE HG21 . 50982 1 10 . 1 . 1 2 2 ILE HG23 H 1 0.8893 0.0000 . 1 . . . . . 2 ILE HG21 . 50982 1 11 . 1 . 1 2 2 ILE HD11 H 1 0.8640 0.0000 . 1 . . . . . 2 ILE HD11 . 50982 1 12 . 1 . 1 2 2 ILE HD12 H 1 0.8640 0.0000 . 1 . . . . . 2 ILE HD11 . 50982 1 13 . 1 . 1 2 2 ILE HD13 H 1 0.8640 0.0000 . 1 . . . . . 2 ILE HD11 . 50982 1 14 . 1 . 1 2 2 ILE CA C 13 61.3085 0.0000 . 1 . . . . . 2 ILE CA . 50982 1 15 . 1 . 1 2 2 ILE CB C 13 39.0305 0.0000 . 1 . . . . . 2 ILE CB . 50982 1 16 . 1 . 1 2 2 ILE CG1 C 13 27.2516 0.0000 . 1 . . . . . 2 ILE CG1 . 50982 1 17 . 1 . 1 2 2 ILE CG2 C 13 17.5974 0.0000 . 1 . . . . . 2 ILE CG2 . 50982 1 18 . 1 . 1 2 2 ILE CD1 C 13 13.0150 0.0000 . 1 . . . . . 2 ILE CD1 . 50982 1 19 . 1 . 1 3 3 VAL H H 1 8.3865 0.0000 . 1 . . . . . 3 VAL H . 50982 1 20 . 1 . 1 3 3 VAL HA H 1 4.0717 0.0000 . 1 . . . . . 3 VAL HA . 50982 1 21 . 1 . 1 3 3 VAL HB H 1 2.0155 0.0000 . 1 . . . . . 3 VAL HB . 50982 1 22 . 1 . 1 3 3 VAL HG11 H 1 0.9577 0.0000 . 2 . . . . . 3 VAL HG11 . 50982 1 23 . 1 . 1 3 3 VAL HG12 H 1 0.9577 0.0000 . 2 . . . . . 3 VAL HG11 . 50982 1 24 . 1 . 1 3 3 VAL HG13 H 1 0.9577 0.0000 . 2 . . . . . 3 VAL HG11 . 50982 1 25 . 1 . 1 3 3 VAL HG21 H 1 0.8989 0.0000 . 2 . . . . . 3 VAL HG21 . 50982 1 26 . 1 . 1 3 3 VAL HG22 H 1 0.8989 0.0000 . 2 . . . . . 3 VAL HG21 . 50982 1 27 . 1 . 1 3 3 VAL HG23 H 1 0.8989 0.0000 . 2 . . . . . 3 VAL HG21 . 50982 1 28 . 1 . 1 3 3 VAL CA C 13 62.7193 0.0000 . 1 . . . . . 3 VAL CA . 50982 1 29 . 1 . 1 3 3 VAL CB C 13 32.5194 0.0000 . 1 . . . . . 3 VAL CB . 50982 1 30 . 1 . 1 3 3 VAL CG1 C 13 20.9635 0.0000 . 2 . . . . . 3 VAL CG1 . 50982 1 31 . 1 . 1 3 3 VAL CG2 C 13 21.0654 0.0000 . 2 . . . . . 3 VAL CG2 . 50982 1 32 . 1 . 1 4 4 ARG H H 1 8.4729 0.0000 . 1 . . . . . 4 ARG H . 50982 1 33 . 1 . 1 4 4 ARG HA H 1 4.3062 0.0000 . 1 . . . . . 4 ARG HA . 50982 1 34 . 1 . 1 4 4 ARG HB2 H 1 1.6865 0.0000 . 2 . . . . . 4 ARG HB2 . 50982 1 35 . 1 . 1 4 4 ARG HG2 H 1 1.5606 0.0000 . 2 . . . . . 4 ARG HG2 . 50982 1 36 . 1 . 1 4 4 ARG HG3 H 1 1.4644 0.0000 . 2 . . . . . 4 ARG HG3 . 50982 1 37 . 1 . 1 4 4 ARG HD2 H 1 3.1306 0.0000 . 2 . . . . . 4 ARG HD2 . 50982 1 38 . 1 . 1 4 4 ARG HE H 1 7.1679 0.0000 . 1 . . . . . 4 ARG HE . 50982 1 39 . 1 . 1 4 4 ARG CA C 13 55.9862 0.0000 . 1 . . . . . 4 ARG CA . 50982 1 40 . 1 . 1 4 4 ARG CB C 13 31.1114 0.0000 . 1 . . . . . 4 ARG CB . 50982 1 41 . 1 . 1 4 4 ARG CG C 13 27.2440 0.0000 . 1 . . . . . 4 ARG CG . 50982 1 42 . 1 . 1 4 4 ARG CD C 13 43.3594 0.0000 . 1 . . . . . 4 ARG CD . 50982 1 43 . 1 . 1 5 5 ILE H H 1 8.2087 0.0000 . 1 . . . . . 5 ILE H . 50982 1 44 . 1 . 1 5 5 ILE HA H 1 4.1126 0.0000 . 1 . . . . . 5 ILE HA . 50982 1 45 . 1 . 1 5 5 ILE HB H 1 1.7828 0.0000 . 1 . . . . . 5 ILE HB . 50982 1 46 . 1 . 1 5 5 ILE HG12 H 1 1.4132 0.0000 . 2 . . . . . 5 ILE HG12 . 50982 1 47 . 1 . 1 5 5 ILE HG13 H 1 1.1368 0.0000 . 2 . . . . . 5 ILE HG13 . 50982 1 48 . 1 . 1 5 5 ILE HG21 H 1 0.8259 0.0000 . 1 . . . . . 5 ILE HG21 . 50982 1 49 . 1 . 1 5 5 ILE HG22 H 1 0.8259 0.0000 . 1 . . . . . 5 ILE HG21 . 50982 1 50 . 1 . 1 5 5 ILE HG23 H 1 0.8259 0.0000 . 1 . . . . . 5 ILE HG21 . 50982 1 51 . 1 . 1 5 5 ILE HD11 H 1 0.8219 0.0000 . 1 . . . . . 5 ILE HD11 . 50982 1 52 . 1 . 1 5 5 ILE HD12 H 1 0.8219 0.0000 . 1 . . . . . 5 ILE HD11 . 50982 1 53 . 1 . 1 5 5 ILE HD13 H 1 0.8219 0.0000 . 1 . . . . . 5 ILE HD11 . 50982 1 54 . 1 . 1 5 5 ILE CA C 13 61.0398 0.0000 . 1 . . . . . 5 ILE CA . 50982 1 55 . 1 . 1 5 5 ILE CB C 13 38.9271 0.0000 . 1 . . . . . 5 ILE CB . 50982 1 56 . 1 . 1 5 5 ILE CG1 C 13 27.2290 0.0000 . 1 . . . . . 5 ILE CG1 . 50982 1 57 . 1 . 1 5 5 ILE CG2 C 13 17.4852 0.0000 . 1 . . . . . 5 ILE CG2 . 50982 1 58 . 1 . 1 5 5 ILE CD1 C 13 12.6245 0.0000 . 1 . . . . . 5 ILE CD1 . 50982 1 59 . 1 . 1 6 6 PHE H H 1 8.5019 0.0000 . 1 . . . . . 6 PHE H . 50982 1 60 . 1 . 1 6 6 PHE HA H 1 4.5532 0.0000 . 1 . . . . . 6 PHE HA . 50982 1 61 . 1 . 1 6 6 PHE HB2 H 1 3.0828 0.0000 . 2 . . . . . 6 PHE HB2 . 50982 1 62 . 1 . 1 6 6 PHE HB3 H 1 3.0608 0.0000 . 2 . . . . . 6 PHE HB3 . 50982 1 63 . 1 . 1 6 6 PHE HD1 H 1 7.2032 0.0000 . 3 . . . . . 6 PHE HD1 . 50982 1 64 . 1 . 1 6 6 PHE HE1 H 1 7.2738 0.0000 . 3 . . . . . 6 PHE HE1 . 50982 1 65 . 1 . 1 6 6 PHE HZ H 1 7.2080 0.0000 . 1 . . . . . 6 PHE HZ . 50982 1 66 . 1 . 1 6 6 PHE CA C 13 58.4719 0.0000 . 1 . . . . . 6 PHE CA . 50982 1 67 . 1 . 1 6 6 PHE CB C 13 39.7140 0.0000 . 1 . . . . . 6 PHE CB . 50982 1 68 . 1 . 1 6 6 PHE CD1 C 13 131.8454 0.0000 . 3 . . . . . 6 PHE CD1 . 50982 1 69 . 1 . 1 6 6 PHE CE1 C 13 131.4611 0.0000 . 3 . . . . . 6 PHE CE1 . 50982 1 70 . 1 . 1 6 6 PHE CZ C 13 129.9419 0.0000 . 1 . . . . . 6 PHE CZ . 50982 1 71 . 1 . 1 7 7 LYS H H 1 8.3566 0.0000 . 1 . . . . . 7 LYS H . 50982 1 72 . 1 . 1 7 7 LYS HA H 1 4.1556 0.0000 . 1 . . . . . 7 LYS HA . 50982 1 73 . 1 . 1 7 7 LYS HB2 H 1 1.8220 0.0000 . 2 . . . . . 7 LYS HB2 . 50982 1 74 . 1 . 1 7 7 LYS HB3 H 1 1.7761 0.0000 . 2 . . . . . 7 LYS HB3 . 50982 1 75 . 1 . 1 7 7 LYS HG2 H 1 1.4689 0.0000 . 2 . . . . . 7 LYS HG2 . 50982 1 76 . 1 . 1 7 7 LYS HG3 H 1 1.3894 0.0000 . 2 . . . . . 7 LYS HG3 . 50982 1 77 . 1 . 1 7 7 LYS HD2 H 1 1.6841 0.0000 . 2 . . . . . 7 LYS HD2 . 50982 1 78 . 1 . 1 7 7 LYS HE2 H 1 2.9773 0.0000 . 2 . . . . . 7 LYS HE2 . 50982 1 79 . 1 . 1 7 7 LYS CA C 13 57.4281 0.0000 . 1 . . . . . 7 LYS CA . 50982 1 80 . 1 . 1 7 7 LYS CB C 13 32.9000 0.0000 . 1 . . . . . 7 LYS CB . 50982 1 81 . 1 . 1 7 7 LYS CG C 13 25.0170 0.0000 . 1 . . . . . 7 LYS CG . 50982 1 82 . 1 . 1 7 7 LYS CD C 13 29.3085 0.0000 . 1 . . . . . 7 LYS CD . 50982 1 83 . 1 . 1 7 7 LYS CE C 13 42.1629 0.0000 . 1 . . . . . 7 LYS CE . 50982 1 84 . 1 . 1 8 8 ARG H H 1 8.2165 0.0000 . 1 . . . . . 8 ARG H . 50982 1 85 . 1 . 1 8 8 ARG HA H 1 4.1671 0.0000 . 1 . . . . . 8 ARG HA . 50982 1 86 . 1 . 1 8 8 ARG HB2 H 1 1.8180 0.0000 . 2 . . . . . 8 ARG HB2 . 50982 1 87 . 1 . 1 8 8 ARG HG2 H 1 1.6499 0.0000 . 2 . . . . . 8 ARG HG2 . 50982 1 88 . 1 . 1 8 8 ARG HG3 H 1 1.5747 0.0000 . 2 . . . . . 8 ARG HG3 . 50982 1 89 . 1 . 1 8 8 ARG HD2 H 1 3.1898 0.0000 . 2 . . . . . 8 ARG HD2 . 50982 1 90 . 1 . 1 8 8 ARG HE H 1 7.1776 0.0000 . 1 . . . . . 8 ARG HE . 50982 1 91 . 1 . 1 8 8 ARG CA C 13 57.4550 0.0000 . 1 . . . . . 8 ARG CA . 50982 1 92 . 1 . 1 8 8 ARG CB C 13 30.5130 0.0000 . 1 . . . . . 8 ARG CB . 50982 1 93 . 1 . 1 8 8 ARG CG C 13 27.3426 0.0000 . 1 . . . . . 8 ARG CG . 50982 1 94 . 1 . 1 8 8 ARG CD C 13 43.4869 0.0000 . 1 . . . . . 8 ARG CD . 50982 1 95 . 1 . 1 9 9 LEU H H 1 8.3041 0.0000 . 1 . . . . . 9 LEU H . 50982 1 96 . 1 . 1 9 9 LEU HA H 1 4.2673 0.0000 . 1 . . . . . 9 LEU HA . 50982 1 97 . 1 . 1 9 9 LEU HB2 H 1 1.6903 0.0000 . 2 . . . . . 9 LEU HB2 . 50982 1 98 . 1 . 1 9 9 LEU HB3 H 1 1.4431 0.0000 . 2 . . . . . 9 LEU HB3 . 50982 1 99 . 1 . 1 9 9 LEU HG H 1 1.6459 0.0000 . 1 . . . . . 9 LEU HG . 50982 1 100 . 1 . 1 9 9 LEU HD11 H 1 0.9174 0.0000 . 2 . . . . . 9 LEU HD11 . 50982 1 101 . 1 . 1 9 9 LEU HD12 H 1 0.9174 0.0000 . 2 . . . . . 9 LEU HD11 . 50982 1 102 . 1 . 1 9 9 LEU HD13 H 1 0.9174 0.0000 . 2 . . . . . 9 LEU HD11 . 50982 1 103 . 1 . 1 9 9 LEU HD21 H 1 0.8603 0.0000 . 2 . . . . . 9 LEU HD21 . 50982 1 104 . 1 . 1 9 9 LEU HD22 H 1 0.8603 0.0000 . 2 . . . . . 9 LEU HD21 . 50982 1 105 . 1 . 1 9 9 LEU HD23 H 1 0.8603 0.0000 . 2 . . . . . 9 LEU HD21 . 50982 1 106 . 1 . 1 9 9 LEU CA C 13 56.0296 0.0000 . 1 . . . . . 9 LEU CA . 50982 1 107 . 1 . 1 9 9 LEU CB C 13 42.3500 0.0000 . 1 . . . . . 9 LEU CB . 50982 1 108 . 1 . 1 9 9 LEU CG C 13 26.9926 0.0000 . 1 . . . . . 9 LEU CG . 50982 1 109 . 1 . 1 9 9 LEU CD1 C 13 25.1928 0.0000 . 2 . . . . . 9 LEU CD1 . 50982 1 110 . 1 . 1 9 9 LEU CD2 C 13 23.1361 0.0000 . 2 . . . . . 9 LEU CD2 . 50982 1 111 . 1 . 1 10 10 TYR H H 1 8.4146 0.0000 . 1 . . . . . 10 TYR H . 50982 1 112 . 1 . 1 10 10 TYR HA H 1 4.2791 0.0000 . 1 . . . . . 10 TYR HA . 50982 1 113 . 1 . 1 10 10 TYR HB2 H 1 2.9911 0.0000 . 2 . . . . . 10 TYR HB2 . 50982 1 114 . 1 . 1 10 10 TYR HB3 H 1 2.8159 0.0000 . 2 . . . . . 10 TYR HB3 . 50982 1 115 . 1 . 1 10 10 TYR HD1 H 1 7.0161 0.0000 . 3 . . . . . 10 TYR HD1 . 50982 1 116 . 1 . 1 10 10 TYR HE1 H 1 6.7957 0.0000 . 3 . . . . . 10 TYR HE1 . 50982 1 117 . 1 . 1 10 10 TYR CA C 13 59.5451 0.0000 . 1 . . . . . 10 TYR CA . 50982 1 118 . 1 . 1 10 10 TYR CB C 13 38.8472 0.0000 . 1 . . . . . 10 TYR CB . 50982 1 119 . 1 . 1 10 10 TYR CD1 C 13 133.0679 0.0000 . 3 . . . . . 10 TYR CD1 . 50982 1 120 . 1 . 1 10 10 TYR CE1 C 13 118.3220 0.0000 . 3 . . . . . 10 TYR CE1 . 50982 1 121 . 1 . 1 11 11 LYS H H 1 8.1973 0.0000 . 1 . . . . . 11 LYS H . 50982 1 122 . 1 . 1 11 11 LYS HA H 1 4.0432 0.0000 . 1 . . . . . 11 LYS HA . 50982 1 123 . 1 . 1 11 11 LYS HB2 H 1 1.7775 0.0000 . 2 . . . . . 11 LYS HB2 . 50982 1 124 . 1 . 1 11 11 LYS HG2 H 1 1.4476 0.0000 . 2 . . . . . 11 LYS HG2 . 50982 1 125 . 1 . 1 11 11 LYS HG3 H 1 1.3659 0.0000 . 2 . . . . . 11 LYS HG3 . 50982 1 126 . 1 . 1 11 11 LYS HD2 H 1 1.6664 0.0000 . 2 . . . . . 11 LYS HD2 . 50982 1 127 . 1 . 1 11 11 LYS HE2 H 1 2.9496 0.0000 . 2 . . . . . 11 LYS HE2 . 50982 1 128 . 1 . 1 11 11 LYS CA C 13 57.9709 0.0000 . 1 . . . . . 11 LYS CA . 50982 1 129 . 1 . 1 11 11 LYS CB C 13 32.9364 0.0000 . 1 . . . . . 11 LYS CB . 50982 1 130 . 1 . 1 11 11 LYS CG C 13 24.8773 0.0000 . 1 . . . . . 11 LYS CG . 50982 1 131 . 1 . 1 11 11 LYS CD C 13 29.3085 0.0000 . 1 . . . . . 11 LYS CD . 50982 1 132 . 1 . 1 11 11 LYS CE C 13 42.1861 0.0000 . 1 . . . . . 11 LYS CE . 50982 1 133 . 1 . 1 12 12 GLN H H 1 8.0846 0.0000 . 1 . . . . . 12 GLN H . 50982 1 134 . 1 . 1 12 12 GLN HA H 1 4.0793 0.0000 . 1 . . . . . 12 GLN HA . 50982 1 135 . 1 . 1 12 12 GLN HB2 H 1 2.0451 0.0000 . 2 . . . . . 12 GLN HB2 . 50982 1 136 . 1 . 1 12 12 GLN HG2 H 1 2.3196 0.0000 . 2 . . . . . 12 GLN HG2 . 50982 1 137 . 1 . 1 12 12 GLN HE21 H 1 7.6612 0.0000 . 2 . . . . . 12 GLN HE21 . 50982 1 138 . 1 . 1 12 12 GLN HE22 H 1 6.8822 0.0000 . 2 . . . . . 12 GLN HE22 . 50982 1 139 . 1 . 1 12 12 GLN CA C 13 57.3488 0.0000 . 1 . . . . . 12 GLN CA . 50982 1 140 . 1 . 1 12 12 GLN CB C 13 29.1039 0.0000 . 1 . . . . . 12 GLN CB . 50982 1 141 . 1 . 1 12 12 GLN CG C 13 33.6910 0.0000 . 1 . . . . . 12 GLN CG . 50982 1 142 . 1 . 1 13 13 TRP H H 1 8.0731 0.0000 . 1 . . . . . 13 TRP H . 50982 1 143 . 1 . 1 13 13 TRP HA H 1 4.4632 0.0000 . 1 . . . . . 13 TRP HA . 50982 1 144 . 1 . 1 13 13 TRP HB2 H 1 3.1766 0.0000 . 2 . . . . . 13 TRP HB2 . 50982 1 145 . 1 . 1 13 13 TRP HB3 H 1 3.3797 0.0000 . 2 . . . . . 13 TRP HB3 . 50982 1 146 . 1 . 1 13 13 TRP HD1 H 1 7.1209 0.0000 . 1 . . . . . 13 TRP HD1 . 50982 1 147 . 1 . 1 13 13 TRP HE1 H 1 9.9564 0.0000 . 1 . . . . . 13 TRP HE1 . 50982 1 148 . 1 . 1 13 13 TRP HE3 H 1 7.3107 0.0000 . 1 . . . . . 13 TRP HE3 . 50982 1 149 . 1 . 1 13 13 TRP HZ2 H 1 7.3522 0.0000 . 1 . . . . . 13 TRP HZ2 . 50982 1 150 . 1 . 1 13 13 TRP HZ3 H 1 7.1206 0.0000 . 1 . . . . . 13 TRP HZ3 . 50982 1 151 . 1 . 1 13 13 TRP HH2 H 1 7.2218 0.0000 . 1 . . . . . 13 TRP HH2 . 50982 1 152 . 1 . 1 13 13 TRP CA C 13 59.0804 0.0000 . 1 . . . . . 13 TRP CA . 50982 1 153 . 1 . 1 13 13 TRP CB C 13 28.7117 0.0000 . 1 . . . . . 13 TRP CB . 50982 1 154 . 1 . 1 13 13 TRP CD1 C 13 127.3970 0.0000 . 1 . . . . . 13 TRP CD1 . 50982 1 155 . 1 . 1 13 13 TRP CE3 C 13 120.8151 0.0000 . 1 . . . . . 13 TRP CE3 . 50982 1 156 . 1 . 1 13 13 TRP CZ2 C 13 114.5575 0.0000 . 1 . . . . . 13 TRP CZ2 . 50982 1 157 . 1 . 1 13 13 TRP CZ3 C 13 122.3836 0.0000 . 1 . . . . . 13 TRP CZ3 . 50982 1 158 . 1 . 1 13 13 TRP CH2 C 13 124.4009 0.0000 . 1 . . . . . 13 TRP CH2 . 50982 1 159 . 1 . 1 14 14 LEU H H 1 8.1021 0.0000 . 1 . . . . . 14 LEU H . 50982 1 160 . 1 . 1 14 14 LEU HA H 1 3.8622 0.0000 . 1 . . . . . 14 LEU HA . 50982 1 161 . 1 . 1 14 14 LEU HB2 H 1 1.6773 0.0000 . 2 . . . . . 14 LEU HB2 . 50982 1 162 . 1 . 1 14 14 LEU HB3 H 1 1.4199 0.0000 . 2 . . . . . 14 LEU HB3 . 50982 1 163 . 1 . 1 14 14 LEU HG H 1 1.5100 0.0000 . 1 . . . . . 14 LEU HG . 50982 1 164 . 1 . 1 14 14 LEU HD11 H 1 0.8973 0.0000 . 2 . . . . . 14 LEU HD11 . 50982 1 165 . 1 . 1 14 14 LEU HD12 H 1 0.8973 0.0000 . 2 . . . . . 14 LEU HD11 . 50982 1 166 . 1 . 1 14 14 LEU HD13 H 1 0.8973 0.0000 . 2 . . . . . 14 LEU HD11 . 50982 1 167 . 1 . 1 14 14 LEU HD21 H 1 0.8266 0.0000 . 2 . . . . . 14 LEU HD21 . 50982 1 168 . 1 . 1 14 14 LEU HD22 H 1 0.8266 0.0000 . 2 . . . . . 14 LEU HD21 . 50982 1 169 . 1 . 1 14 14 LEU HD23 H 1 0.8266 0.0000 . 2 . . . . . 14 LEU HD21 . 50982 1 170 . 1 . 1 14 14 LEU CA C 13 56.0922 0.0000 . 1 . . . . . 14 LEU CA . 50982 1 171 . 1 . 1 14 14 LEU CB C 13 42.3348 0.0000 . 1 . . . . . 14 LEU CB . 50982 1 172 . 1 . 1 14 14 LEU CG C 13 26.9456 0.0000 . 1 . . . . . 14 LEU CG . 50982 1 173 . 1 . 1 14 14 LEU CD1 C 13 25.3253 0.0000 . 2 . . . . . 14 LEU CD1 . 50982 1 174 . 1 . 1 14 14 LEU CD2 C 13 23.3544 0.0000 . 2 . . . . . 14 LEU CD2 . 50982 1 175 . 1 . 1 15 15 LYS H H 1 8.0717 0.0000 . 1 . . . . . 15 LYS H . 50982 1 176 . 1 . 1 15 15 LYS HA H 1 4.0514 0.0000 . 1 . . . . . 15 LYS HA . 50982 1 177 . 1 . 1 15 15 LYS HB2 H 1 1.8611 0.0000 . 2 . . . . . 15 LYS HB2 . 50982 1 178 . 1 . 1 15 15 LYS HB3 H 1 1.7921 0.0000 . 2 . . . . . 15 LYS HB3 . 50982 1 179 . 1 . 1 15 15 LYS HG2 H 1 1.4285 0.0000 . 2 . . . . . 15 LYS HG2 . 50982 1 180 . 1 . 1 15 15 LYS HD2 H 1 1.6631 0.0000 . 2 . . . . . 15 LYS HD2 . 50982 1 181 . 1 . 1 15 15 LYS HE2 H 1 2.9774 0.0000 . 2 . . . . . 15 LYS HE2 . 50982 1 182 . 1 . 1 15 15 LYS CA C 13 57.8467 0.0000 . 1 . . . . . 15 LYS CA . 50982 1 183 . 1 . 1 15 15 LYS CB C 13 32.6209 0.0000 . 1 . . . . . 15 LYS CB . 50982 1 184 . 1 . 1 15 15 LYS CG C 13 24.8364 0.0000 . 1 . . . . . 15 LYS CG . 50982 1 185 . 1 . 1 15 15 LYS CD C 13 29.3085 0.0000 . 1 . . . . . 15 LYS CD . 50982 1 186 . 1 . 1 15 15 LYS CE C 13 42.1655 0.0000 . 1 . . . . . 15 LYS CE . 50982 1 187 . 1 . 1 16 16 ASP H H 1 8.1281 0.0000 . 1 . . . . . 16 ASP H . 50982 1 188 . 1 . 1 16 16 ASP HA H 1 4.5568 0.0000 . 1 . . . . . 16 ASP HA . 50982 1 189 . 1 . 1 16 16 ASP HB2 H 1 2.7953 0.0000 . 2 . . . . . 16 ASP HB2 . 50982 1 190 . 1 . 1 16 16 ASP HB3 H 1 2.6817 0.0000 . 2 . . . . . 16 ASP HB3 . 50982 1 191 . 1 . 1 16 16 ASP CB C 13 41.1179 0.0000 . 1 . . . . . 16 ASP CB . 50982 1 192 . 1 . 1 17 17 GLY H H 1 7.9147 0.0000 . 1 . . . . . 17 GLY H . 50982 1 193 . 1 . 1 17 17 GLY HA2 H 1 4.0386 0.0000 . 2 . . . . . 17 GLY HA2 . 50982 1 194 . 1 . 1 17 17 GLY HA3 H 1 3.7290 0.0000 . 2 . . . . . 17 GLY HA3 . 50982 1 195 . 1 . 1 17 17 GLY CA C 13 44.7748 0.0000 . 1 . . . . . 17 GLY CA . 50982 1 196 . 1 . 1 18 18 GLY H H 1 8.2811 0.0000 . 1 . . . . . 18 GLY H . 50982 1 197 . 1 . 1 18 18 GLY HA2 H 1 3.6092 0.0000 . 2 . . . . . 18 GLY HA2 . 50982 1 198 . 1 . 1 18 18 GLY CA C 13 43.9270 0.0000 . 1 . . . . . 18 GLY CA . 50982 1 199 . 1 . 1 19 19 PRO HA H 1 4.5205 0.0000 . 1 . . . . . 19 PRO HA . 50982 1 200 . 1 . 1 19 19 PRO HB2 H 1 2.3929 0.0000 . 2 . . . . . 19 PRO HB2 . 50982 1 201 . 1 . 1 19 19 PRO HB3 H 1 2.0156 0.0000 . 2 . . . . . 19 PRO HB3 . 50982 1 202 . 1 . 1 19 19 PRO HG2 H 1 2.0774 0.0000 . 2 . . . . . 19 PRO HG2 . 50982 1 203 . 1 . 1 19 19 PRO HD2 H 1 3.7034 0.0000 . 2 . . . . . 19 PRO HD2 . 50982 1 204 . 1 . 1 19 19 PRO HD3 H 1 3.4902 0.0000 . 2 . . . . . 19 PRO HD3 . 50982 1 205 . 1 . 1 19 19 PRO CA C 13 64.3844 0.0000 . 1 . . . . . 19 PRO CA . 50982 1 206 . 1 . 1 19 19 PRO CB C 13 32.0927 0.0000 . 1 . . . . . 19 PRO CB . 50982 1 207 . 1 . 1 19 19 PRO CG C 13 27.3961 0.0000 . 1 . . . . . 19 PRO CG . 50982 1 208 . 1 . 1 19 19 PRO CD C 13 50.3276 0.0000 . 1 . . . . . 19 PRO CD . 50982 1 209 . 1 . 1 20 20 SER H H 1 8.1245 0.0000 . 1 . . . . . 20 SER H . 50982 1 210 . 1 . 1 20 20 SER HA H 1 4.4652 0.0000 . 1 . . . . . 20 SER HA . 50982 1 211 . 1 . 1 20 20 SER HB2 H 1 3.9039 0.0000 . 2 . . . . . 20 SER HB2 . 50982 1 212 . 1 . 1 20 20 SER CA C 13 59.0564 0.0000 . 1 . . . . . 20 SER CA . 50982 1 213 . 1 . 1 20 20 SER CB C 13 63.6525 0.0000 . 1 . . . . . 20 SER CB . 50982 1 214 . 1 . 1 21 21 SER H H 1 8.2158 0.0000 . 1 . . . . . 21 SER H . 50982 1 215 . 1 . 1 21 21 SER HA H 1 4.3080 0.0000 . 1 . . . . . 21 SER HA . 50982 1 216 . 1 . 1 21 21 SER HB2 H 1 3.8924 0.0000 . 2 . . . . . 21 SER HB2 . 50982 1 217 . 1 . 1 21 21 SER HB3 H 1 3.6966 0.0000 . 2 . . . . . 21 SER HB3 . 50982 1 218 . 1 . 1 21 21 SER CA C 13 59.1759 0.0000 . 1 . . . . . 21 SER CA . 50982 1 219 . 1 . 1 21 21 SER CB C 13 64.4854 0.0000 . 1 . . . . . 21 SER CB . 50982 1 220 . 1 . 1 22 22 GLY H H 1 8.1534 0.0000 . 1 . . . . . 22 GLY H . 50982 1 221 . 1 . 1 22 22 GLY HA2 H 1 4.1033 0.0000 . 2 . . . . . 22 GLY HA2 . 50982 1 222 . 1 . 1 22 22 GLY HA3 H 1 3.8918 0.0000 . 2 . . . . . 22 GLY HA3 . 50982 1 223 . 1 . 1 22 22 GLY CA C 13 45.2392 0.0000 . 1 . . . . . 22 GLY CA . 50982 1 224 . 1 . 1 23 23 ARG H H 1 8.0928 0.0000 . 1 . . . . . 23 ARG H . 50982 1 225 . 1 . 1 23 23 ARG HA H 1 4.8157 0.0000 . 1 . . . . . 23 ARG HA . 50982 1 226 . 1 . 1 23 23 ARG HB2 H 1 1.8045 0.0000 . 2 . . . . . 23 ARG HB2 . 50982 1 227 . 1 . 1 23 23 ARG HG2 H 1 1.6821 0.0000 . 2 . . . . . 23 ARG HG2 . 50982 1 228 . 1 . 1 23 23 ARG HD2 H 1 3.2207 0.0000 . 2 . . . . . 23 ARG HD2 . 50982 1 229 . 1 . 1 23 23 ARG HE H 1 7.3314 0.0000 . 1 . . . . . 23 ARG HE . 50982 1 230 . 1 . 1 23 23 ARG CB C 13 30.4956 0.0000 . 1 . . . . . 23 ARG CB . 50982 1 231 . 1 . 1 23 23 ARG CG C 13 26.9416 0.0000 . 1 . . . . . 23 ARG CG . 50982 1 232 . 1 . 1 23 23 ARG CD C 13 43.5177 0.0000 . 1 . . . . . 23 ARG CD . 50982 1 233 . 1 . 1 24 24 PRO HA H 1 4.7065 0.0000 . 1 . . . . . 24 PRO HA . 50982 1 234 . 1 . 1 24 24 PRO HB2 H 1 2.3245 0.0000 . 2 . . . . . 24 PRO HB2 . 50982 1 235 . 1 . 1 24 24 PRO HB3 H 1 1.8394 0.0000 . 2 . . . . . 24 PRO HB3 . 50982 1 236 . 1 . 1 24 24 PRO HG2 H 1 2.0147 0.0000 . 2 . . . . . 24 PRO HG2 . 50982 1 237 . 1 . 1 24 24 PRO HD2 H 1 3.8416 0.0000 . 2 . . . . . 24 PRO HD2 . 50982 1 238 . 1 . 1 24 24 PRO HD3 H 1 3.6244 0.0000 . 2 . . . . . 24 PRO HD3 . 50982 1 239 . 1 . 1 24 24 PRO CB C 13 30.6952 0.0000 . 1 . . . . . 24 PRO CB . 50982 1 240 . 1 . 1 24 24 PRO CG C 13 27.3185 0.0000 . 1 . . . . . 24 PRO CG . 50982 1 241 . 1 . 1 24 24 PRO CD C 13 50.6116 0.0000 . 1 . . . . . 24 PRO CD . 50982 1 242 . 1 . 1 25 25 PRO HB2 H 1 1.6320 0.0000 . 2 . . . . . 25 PRO HB2 . 50982 1 243 . 1 . 1 25 25 PRO HB3 H 1 1.3767 0.0000 . 2 . . . . . 25 PRO HB3 . 50982 1 244 . 1 . 1 25 25 PRO HG2 H 1 1.8766 0.0000 . 2 . . . . . 25 PRO HG2 . 50982 1 245 . 1 . 1 25 25 PRO HD2 H 1 3.6719 0.0000 . 2 . . . . . 25 PRO HD2 . 50982 1 246 . 1 . 1 25 25 PRO HD3 H 1 3.5762 0.0000 . 2 . . . . . 25 PRO HD3 . 50982 1 247 . 1 . 1 25 25 PRO CB C 13 29.2846 0.0000 . 1 . . . . . 25 PRO CB . 50982 1 248 . 1 . 1 25 25 PRO CG C 13 27.1638 0.0000 . 1 . . . . . 25 PRO CG . 50982 1 249 . 1 . 1 25 25 PRO CD C 13 50.2515 0.0000 . 1 . . . . . 25 PRO CD . 50982 1 250 . 1 . 1 26 26 PRO HA H 1 4.3600 0.0000 . 1 . . . . . 26 PRO HA . 50982 1 251 . 1 . 1 26 26 PRO HB2 H 1 2.2375 0.0000 . 2 . . . . . 26 PRO HB2 . 50982 1 252 . 1 . 1 26 26 PRO HB3 H 1 1.9425 0.0000 . 2 . . . . . 26 PRO HB3 . 50982 1 253 . 1 . 1 26 26 PRO HG2 H 1 1.9185 0.0000 . 2 . . . . . 26 PRO HG2 . 50982 1 254 . 1 . 1 26 26 PRO HG3 H 1 1.8769 0.0000 . 2 . . . . . 26 PRO HG3 . 50982 1 255 . 1 . 1 26 26 PRO HD2 H 1 3.4725 0.0000 . 2 . . . . . 26 PRO HD2 . 50982 1 256 . 1 . 1 26 26 PRO HD3 H 1 3.2928 0.0000 . 2 . . . . . 26 PRO HD3 . 50982 1 257 . 1 . 1 26 26 PRO CA C 13 62.8513 0.0000 . 1 . . . . . 26 PRO CA . 50982 1 258 . 1 . 1 26 26 PRO CB C 13 32.0362 0.0000 . 1 . . . . . 26 PRO CB . 50982 1 259 . 1 . 1 26 26 PRO CG C 13 27.1764 0.0000 . 1 . . . . . 26 PRO CG . 50982 1 260 . 1 . 1 26 26 PRO CD C 13 50.1498 0.0000 . 1 . . . . . 26 PRO CD . 50982 1 261 . 1 . 1 27 27 LYS H H 1 7.8302 0.0000 . 1 . . . . . 27 LYS H . 50982 1 262 . 1 . 1 27 27 LYS HA H 1 4.1144 0.0000 . 1 . . . . . 27 LYS HA . 50982 1 263 . 1 . 1 27 27 LYS HB2 H 1 1.7716 0.0000 . 2 . . . . . 27 LYS HB2 . 50982 1 264 . 1 . 1 27 27 LYS HB3 H 1 1.6725 0.0000 . 2 . . . . . 27 LYS HB3 . 50982 1 265 . 1 . 1 27 27 LYS HG2 H 1 1.3826 0.0000 . 2 . . . . . 27 LYS HG2 . 50982 1 266 . 1 . 1 27 27 LYS HD2 H 1 1.6754 0.0000 . 2 . . . . . 27 LYS HD2 . 50982 1 267 . 1 . 1 27 27 LYS HE2 H 1 2.9738 0.0000 . 2 . . . . . 27 LYS HE2 . 50982 1 268 . 1 . 1 27 27 LYS CA C 13 57.7623 0.0000 . 1 . . . . . 27 LYS CA . 50982 1 269 . 1 . 1 27 27 LYS CB C 13 33.7717 0.0000 . 1 . . . . . 27 LYS CB . 50982 1 270 . 1 . 1 27 27 LYS CG C 13 24.7865 0.0000 . 1 . . . . . 27 LYS CG . 50982 1 271 . 1 . 1 27 27 LYS CD C 13 29.3085 0.0000 . 1 . . . . . 27 LYS CD . 50982 1 272 . 1 . 1 27 27 LYS CE C 13 42.1671 0.0000 . 1 . . . . . 27 LYS CE . 50982 1 stop_ save_