data_50983 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50983 _Entry.Title ; AMTC24-5 ; _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 AMTC24-5 in H2O (8.3% (v/v) D2O for locking) at pH = 5.6. AMTC24-5 is a truncated version of AMTC27-6, an antimicrobial peptide based on the Trp-cage protein. ; _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 50983 2 Frank Sonnichsen . D. . 0000-0002-4539-3755 50983 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' . 50983 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50983 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 85 50983 '1H chemical shifts' 147 50983 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' 50983 1 . . 2021-10-07 2021-06-17 original author 'original release' 50983 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. ; 50983 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. ; 50983 BMRB 50979 'Helix19-6. Helix19-6 is a peptide comprising residues 1-19 of AMTC31-6 (i.e. the alpha helix of AMTC31-6).' 50983 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. ; 50983 BMRB 50981 'AMTC26-4. AMTC26-4 is an N-terminally truncated version of AMTC31-6.' 50983 BMRB 50982 'AMTC27-6. AMTC27-6 was designed de novo using the Trp-cage loop of TC-KKA to stabilize its alpha-helix.' 50983 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50983 _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 . . . . 50983 1 2 Matthias Lipfert . . . . 50983 1 3 Sven Rothemund . . . . 50983 1 4 Matthias Leippe . . . . 50983 1 5 Frank Sonnichsen . D. . . 50983 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Trp-cage 50983 1 antimicrobial 50983 1 peptide 50983 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50983 _Assembly.ID 1 _Assembly.Name AMTC24-5 _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 AMTC24-5 1 $entity_1 . . yes native yes no . . . 50983 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50983 _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 ; GIFKRLYKQWLKDGGPSSGR PPPK ; _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 24 _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 AMTC24-5 which amounts to approximately 79% (while approximately 21% 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 'AMTC24-5 has limited antimicrobial activity and no hemolytic activity.' 50983 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 . 50983 1 2 . ILE . 50983 1 3 . PHE . 50983 1 4 . LYS . 50983 1 5 . ARG . 50983 1 6 . LEU . 50983 1 7 . TYR . 50983 1 8 . LYS . 50983 1 9 . GLN . 50983 1 10 . TRP . 50983 1 11 . LEU . 50983 1 12 . LYS . 50983 1 13 . ASP . 50983 1 14 . GLY . 50983 1 15 . GLY . 50983 1 16 . PRO . 50983 1 17 . SER . 50983 1 18 . SER . 50983 1 19 . GLY . 50983 1 20 . ARG . 50983 1 21 . PRO . 50983 1 22 . PRO . 50983 1 23 . PRO . 50983 1 24 . LYS . 50983 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 50983 1 . ILE 2 2 50983 1 . PHE 3 3 50983 1 . LYS 4 4 50983 1 . ARG 5 5 50983 1 . LEU 6 6 50983 1 . TYR 7 7 50983 1 . LYS 8 8 50983 1 . GLN 9 9 50983 1 . TRP 10 10 50983 1 . LEU 11 11 50983 1 . LYS 12 12 50983 1 . ASP 13 13 50983 1 . GLY 14 14 50983 1 . GLY 15 15 50983 1 . PRO 16 16 50983 1 . SER 17 17 50983 1 . SER 18 18 50983 1 . GLY 19 19 50983 1 . ARG 20 20 50983 1 . PRO 21 21 50983 1 . PRO 22 22 50983 1 . PRO 23 23 50983 1 . LYS 24 24 50983 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 50983 _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' . . . . . . . . . . . . . . . . . . . . . . 50983 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 50983 _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' 50983 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50983 _Sample.ID 1 _Sample.Name AMTC24-5 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample was adjusted to pH = 5.6 +/- 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 AMTC24-5 'natural abundance' . . 1 $entity_1 . . 370 . . uM 37.0 . . . 50983 1 2 DSS 'natural abundance' . . . . . . 7.6 . . uM 0.76 . . . 50983 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 50983 _Sample_condition_list.ID 1 _Sample_condition_list.Name AMTC24-5 _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 5.6 0.1 pH 50983 1 pressure 1 . atm 50983 1 temperature 298 1 K 50983 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50983 _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' . 50983 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50983 _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 . 50983 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 50983 _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 50983 _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 . . . . . . . . . . . . . . . . . 50983 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50983 1 3 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50983 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50983 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50983 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 50983 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name AMTC24-5 _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 . . . . . 50983 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50983 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 50983 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name AMTC24-5 _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' . . . 50983 1 3 '2D DQF-COSY' . . . 50983 1 4 '2D 1H-1H NOESY' . . . 50983 1 5 '2D 1H-13C HSQC' . . . 50983 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 . . 50983 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 3.8407 0.0000 . 2 . . . . . 1 GLY HA2 . 50983 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.8408 0.0000 . 2 . . . . . 1 GLY HA3 . 50983 1 3 . 1 . 1 1 1 GLY CA C 13 43.4610 0.0000 . 1 . . . . . 1 GLY CA . 50983 1 4 . 1 . 1 2 2 ILE HA H 1 4.1842 0.0000 . 1 . . . . . 2 ILE HA . 50983 1 5 . 1 . 1 2 2 ILE HB H 1 1.8065 0.0000 . 1 . . . . . 2 ILE HB . 50983 1 6 . 1 . 1 2 2 ILE HG12 H 1 1.3507 0.0000 . 2 . . . . . 2 ILE HG12 . 50983 1 7 . 1 . 1 2 2 ILE HG13 H 1 1.1306 0.0000 . 2 . . . . . 2 ILE HG13 . 50983 1 8 . 1 . 1 2 2 ILE HG21 H 1 0.8569 0.0000 . 1 . . . . . 2 ILE HG21 . 50983 1 9 . 1 . 1 2 2 ILE HG22 H 1 0.8569 0.0000 . 1 . . . . . 2 ILE HG21 . 50983 1 10 . 1 . 1 2 2 ILE HG23 H 1 0.8569 0.0000 . 1 . . . . . 2 ILE HG21 . 50983 1 11 . 1 . 1 2 2 ILE HD11 H 1 0.8401 0.0000 . 1 . . . . . 2 ILE HD11 . 50983 1 12 . 1 . 1 2 2 ILE HD12 H 1 0.8401 0.0000 . 1 . . . . . 2 ILE HD11 . 50983 1 13 . 1 . 1 2 2 ILE HD13 H 1 0.8401 0.0000 . 1 . . . . . 2 ILE HD11 . 50983 1 14 . 1 . 1 2 2 ILE CA C 13 61.5316 0.0000 . 1 . . . . . 2 ILE CA . 50983 1 15 . 1 . 1 2 2 ILE CB C 13 38.9330 0.0000 . 1 . . . . . 2 ILE CB . 50983 1 16 . 1 . 1 2 2 ILE CG1 C 13 27.2286 0.0000 . 1 . . . . . 2 ILE CG1 . 50983 1 17 . 1 . 1 2 2 ILE CG2 C 13 17.4964 0.0000 . 1 . . . . . 2 ILE CG2 . 50983 1 18 . 1 . 1 2 2 ILE CD1 C 13 13.1862 0.0000 . 1 . . . . . 2 ILE CD1 . 50983 1 19 . 1 . 1 3 3 PHE H H 1 8.4764 0.0000 . 1 . . . . . 3 PHE H . 50983 1 20 . 1 . 1 3 3 PHE HA H 1 4.5247 0.0000 . 1 . . . . . 3 PHE HA . 50983 1 21 . 1 . 1 3 3 PHE HB2 H 1 3.1030 0.0000 . 2 . . . . . 3 PHE HB2 . 50983 1 22 . 1 . 1 3 3 PHE HB3 H 1 3.0757 0.0000 . 2 . . . . . 3 PHE HB3 . 50983 1 23 . 1 . 1 3 3 PHE HD1 H 1 7.2052 0.0000 . 3 . . . . . 3 PHE HD1 . 50983 1 24 . 1 . 1 3 3 PHE HE1 H 1 7.2796 0.0000 . 3 . . . . . 3 PHE HE1 . 50983 1 25 . 1 . 1 3 3 PHE HZ H 1 7.2051 0.0000 . 1 . . . . . 3 PHE HZ . 50983 1 26 . 1 . 1 3 3 PHE CA C 13 58.9460 0.0000 . 1 . . . . . 3 PHE CA . 50983 1 27 . 1 . 1 3 3 PHE CB C 13 39.5031 0.0000 . 1 . . . . . 3 PHE CB . 50983 1 28 . 1 . 1 3 3 PHE CD1 C 13 131.7977 0.0000 . 3 . . . . . 3 PHE CD1 . 50983 1 29 . 1 . 1 3 3 PHE CE1 C 13 131.4506 0.0000 . 3 . . . . . 3 PHE CE1 . 50983 1 30 . 1 . 1 3 3 PHE CZ C 13 129.8916 0.0000 . 1 . . . . . 3 PHE CZ . 50983 1 31 . 1 . 1 4 4 LYS H H 1 8.3280 0.0000 . 1 . . . . . 4 LYS H . 50983 1 32 . 1 . 1 4 4 LYS HA H 1 4.1424 0.0000 . 1 . . . . . 4 LYS HA . 50983 1 33 . 1 . 1 4 4 LYS HB2 H 1 1.8095 0.0000 . 2 . . . . . 4 LYS HB2 . 50983 1 34 . 1 . 1 4 4 LYS HB3 H 1 1.7551 0.0000 . 2 . . . . . 4 LYS HB3 . 50983 1 35 . 1 . 1 4 4 LYS HG2 H 1 1.4635 0.0000 . 2 . . . . . 4 LYS HG2 . 50983 1 36 . 1 . 1 4 4 LYS HG3 H 1 1.3701 0.0000 . 2 . . . . . 4 LYS HG3 . 50983 1 37 . 1 . 1 4 4 LYS HD2 H 1 1.6805 0.0000 . 2 . . . . . 4 LYS HD2 . 50983 1 38 . 1 . 1 4 4 LYS HE2 H 1 2.9762 0.0000 . 2 . . . . . 4 LYS HE2 . 50983 1 39 . 1 . 1 4 4 LYS CA C 13 57.4772 0.0000 . 1 . . . . . 4 LYS CA . 50983 1 40 . 1 . 1 4 4 LYS CB C 13 32.8224 0.0000 . 1 . . . . . 4 LYS CB . 50983 1 41 . 1 . 1 4 4 LYS CG C 13 25.0109 0.0000 . 1 . . . . . 4 LYS CG . 50983 1 42 . 1 . 1 4 4 LYS CD C 13 29.3486 0.0000 . 1 . . . . . 4 LYS CD . 50983 1 43 . 1 . 1 4 4 LYS CE C 13 42.1706 0.0000 . 1 . . . . . 4 LYS CE . 50983 1 44 . 1 . 1 5 5 ARG H H 1 8.1534 0.0000 . 1 . . . . . 5 ARG H . 50983 1 45 . 1 . 1 5 5 ARG HA H 1 4.1418 0.0000 . 1 . . . . . 5 ARG HA . 50983 1 46 . 1 . 1 5 5 ARG HB2 H 1 1.8100 0.0000 . 2 . . . . . 5 ARG HB2 . 50983 1 47 . 1 . 1 5 5 ARG HG2 H 1 1.6514 0.0000 . 2 . . . . . 5 ARG HG2 . 50983 1 48 . 1 . 1 5 5 ARG HG3 H 1 1.5660 0.0000 . 2 . . . . . 5 ARG HG3 . 50983 1 49 . 1 . 1 5 5 ARG HD2 H 1 3.1890 0.0000 . 2 . . . . . 5 ARG HD2 . 50983 1 50 . 1 . 1 5 5 ARG HE H 1 7.1673 0.0000 . 1 . . . . . 5 ARG HE . 50983 1 51 . 1 . 1 5 5 ARG CA C 13 57.4772 0.0000 . 1 . . . . . 5 ARG CA . 50983 1 52 . 1 . 1 5 5 ARG CB C 13 30.3977 0.0000 . 1 . . . . . 5 ARG CB . 50983 1 53 . 1 . 1 5 5 ARG CG C 13 27.2067 0.0000 . 1 . . . . . 5 ARG CG . 50983 1 54 . 1 . 1 5 5 ARG CD C 13 43.5237 0.0000 . 1 . . . . . 5 ARG CD . 50983 1 55 . 1 . 1 6 6 LEU H H 1 8.3206 0.0000 . 1 . . . . . 6 LEU H . 50983 1 56 . 1 . 1 6 6 LEU HA H 1 4.2600 0.0000 . 1 . . . . . 6 LEU HA . 50983 1 57 . 1 . 1 6 6 LEU HB2 H 1 1.6805 0.0000 . 2 . . . . . 6 LEU HB2 . 50983 1 58 . 1 . 1 6 6 LEU HB3 H 1 1.4336 0.0000 . 2 . . . . . 6 LEU HB3 . 50983 1 59 . 1 . 1 6 6 LEU HG H 1 1.6482 0.0000 . 1 . . . . . 6 LEU HG . 50983 1 60 . 1 . 1 6 6 LEU HD11 H 1 0.9208 0.0000 . 2 . . . . . 6 LEU HD11 . 50983 1 61 . 1 . 1 6 6 LEU HD12 H 1 0.9208 0.0000 . 2 . . . . . 6 LEU HD11 . 50983 1 62 . 1 . 1 6 6 LEU HD13 H 1 0.9208 0.0000 . 2 . . . . . 6 LEU HD11 . 50983 1 63 . 1 . 1 6 6 LEU HD21 H 1 0.8594 0.0000 . 2 . . . . . 6 LEU HD21 . 50983 1 64 . 1 . 1 6 6 LEU HD22 H 1 0.8594 0.0000 . 2 . . . . . 6 LEU HD21 . 50983 1 65 . 1 . 1 6 6 LEU HD23 H 1 0.8594 0.0000 . 2 . . . . . 6 LEU HD21 . 50983 1 66 . 1 . 1 6 6 LEU CA C 13 56.0493 0.0000 . 1 . . . . . 6 LEU CA . 50983 1 67 . 1 . 1 6 6 LEU CB C 13 42.4697 0.0000 . 1 . . . . . 6 LEU CB . 50983 1 68 . 1 . 1 6 6 LEU CG C 13 26.6136 0.0000 . 1 . . . . . 6 LEU CG . 50983 1 69 . 1 . 1 6 6 LEU CD1 C 13 25.2052 0.0000 . 2 . . . . . 6 LEU CD1 . 50983 1 70 . 1 . 1 6 6 LEU CD2 C 13 23.0815 0.0000 . 2 . . . . . 6 LEU CD2 . 50983 1 71 . 1 . 1 7 7 TYR H H 1 8.4486 0.0000 . 1 . . . . . 7 TYR H . 50983 1 72 . 1 . 1 7 7 TYR HA H 1 4.2613 0.0000 . 1 . . . . . 7 TYR HA . 50983 1 73 . 1 . 1 7 7 TYR HB2 H 1 2.9692 0.0000 . 2 . . . . . 7 TYR HB2 . 50983 1 74 . 1 . 1 7 7 TYR HB3 H 1 2.7854 0.0000 . 2 . . . . . 7 TYR HB3 . 50983 1 75 . 1 . 1 7 7 TYR HD1 H 1 7.0106 0.0000 . 3 . . . . . 7 TYR HD1 . 50983 1 76 . 1 . 1 7 7 TYR HE1 H 1 6.8047 0.0000 . 3 . . . . . 7 TYR HE1 . 50983 1 77 . 1 . 1 7 7 TYR CA C 13 59.8272 0.0000 . 1 . . . . . 7 TYR CA . 50983 1 78 . 1 . 1 7 7 TYR CB C 13 38.8097 0.0000 . 1 . . . . . 7 TYR CB . 50983 1 79 . 1 . 1 7 7 TYR CD1 C 13 133.0669 0.0000 . 3 . . . . . 7 TYR CD1 . 50983 1 80 . 1 . 1 7 7 TYR CE1 C 13 118.3196 0.0000 . 3 . . . . . 7 TYR CE1 . 50983 1 81 . 1 . 1 8 8 LYS H H 1 8.2016 0.0000 . 1 . . . . . 8 LYS H . 50983 1 82 . 1 . 1 8 8 LYS HA H 1 4.0399 0.0000 . 1 . . . . . 8 LYS HA . 50983 1 83 . 1 . 1 8 8 LYS HB2 H 1 1.7742 0.0000 . 2 . . . . . 8 LYS HB2 . 50983 1 84 . 1 . 1 8 8 LYS HG2 H 1 1.4449 0.0000 . 2 . . . . . 8 LYS HG2 . 50983 1 85 . 1 . 1 8 8 LYS HG3 H 1 1.3637 0.0000 . 2 . . . . . 8 LYS HG3 . 50983 1 86 . 1 . 1 8 8 LYS HD2 H 1 1.6664 0.0000 . 2 . . . . . 8 LYS HD2 . 50983 1 87 . 1 . 1 8 8 LYS HE2 H 1 2.9486 0.0000 . 2 . . . . . 8 LYS HE2 . 50983 1 88 . 1 . 1 8 8 LYS CA C 13 57.9199 0.0000 . 1 . . . . . 8 LYS CA . 50983 1 89 . 1 . 1 8 8 LYS CB C 13 32.7935 0.0000 . 1 . . . . . 8 LYS CB . 50983 1 90 . 1 . 1 8 8 LYS CG C 13 24.9252 0.0000 . 1 . . . . . 8 LYS CG . 50983 1 91 . 1 . 1 8 8 LYS CD C 13 29.3486 0.0000 . 1 . . . . . 8 LYS CD . 50983 1 92 . 1 . 1 8 8 LYS CE C 13 42.1746 0.0000 . 1 . . . . . 8 LYS CE . 50983 1 93 . 1 . 1 9 9 GLN H H 1 8.0733 0.0000 . 1 . . . . . 9 GLN H . 50983 1 94 . 1 . 1 9 9 GLN HA H 1 4.0729 0.0000 . 1 . . . . . 9 GLN HA . 50983 1 95 . 1 . 1 9 9 GLN HB2 H 1 2.0476 0.0000 . 2 . . . . . 9 GLN HB2 . 50983 1 96 . 1 . 1 9 9 GLN HG2 H 1 2.3205 0.0000 . 2 . . . . . 9 GLN HG2 . 50983 1 97 . 1 . 1 9 9 GLN HE21 H 1 7.6665 0.0000 . 2 . . . . . 9 GLN HE21 . 50983 1 98 . 1 . 1 9 9 GLN HE22 H 1 6.8840 0.0000 . 2 . . . . . 9 GLN HE22 . 50983 1 99 . 1 . 1 9 9 GLN CA C 13 57.1820 0.0000 . 1 . . . . . 9 GLN CA . 50983 1 100 . 1 . 1 9 9 GLN CB C 13 28.9331 0.0000 . 1 . . . . . 9 GLN CB . 50983 1 101 . 1 . 1 9 9 GLN CG C 13 33.6222 0.0000 . 1 . . . . . 9 GLN CG . 50983 1 102 . 1 . 1 10 10 TRP H H 1 8.0735 0.0000 . 1 . . . . . 10 TRP H . 50983 1 103 . 1 . 1 10 10 TRP HA H 1 4.4596 0.0000 . 1 . . . . . 10 TRP HA . 50983 1 104 . 1 . 1 10 10 TRP HB2 H 1 3.1762 0.0000 . 2 . . . . . 10 TRP HB2 . 50983 1 105 . 1 . 1 10 10 TRP HB3 H 1 3.3799 0.0000 . 2 . . . . . 10 TRP HB3 . 50983 1 106 . 1 . 1 10 10 TRP HD1 H 1 7.1170 0.0000 . 1 . . . . . 10 TRP HD1 . 50983 1 107 . 1 . 1 10 10 TRP HE1 H 1 9.9488 0.0000 . 1 . . . . . 10 TRP HE1 . 50983 1 108 . 1 . 1 10 10 TRP HE3 H 1 7.3046 0.0000 . 1 . . . . . 10 TRP HE3 . 50983 1 109 . 1 . 1 10 10 TRP HZ2 H 1 7.3494 0.0000 . 1 . . . . . 10 TRP HZ2 . 50983 1 110 . 1 . 1 10 10 TRP HZ3 H 1 7.1232 0.0000 . 1 . . . . . 10 TRP HZ3 . 50983 1 111 . 1 . 1 10 10 TRP HH2 H 1 7.2232 0.0000 . 1 . . . . . 10 TRP HH2 . 50983 1 112 . 1 . 1 10 10 TRP CA C 13 59.2912 0.0000 . 1 . . . . . 10 TRP CA . 50983 1 113 . 1 . 1 10 10 TRP CB C 13 28.6059 0.0000 . 1 . . . . . 10 TRP CB . 50983 1 114 . 1 . 1 10 10 TRP CD1 C 13 127.4227 0.0000 . 1 . . . . . 10 TRP CD1 . 50983 1 115 . 1 . 1 10 10 TRP CE3 C 13 120.8108 0.0000 . 1 . . . . . 10 TRP CE3 . 50983 1 116 . 1 . 1 10 10 TRP CZ2 C 13 114.5167 0.0000 . 1 . . . . . 10 TRP CZ2 . 50983 1 117 . 1 . 1 10 10 TRP CZ3 C 13 122.3874 0.0000 . 1 . . . . . 10 TRP CZ3 . 50983 1 118 . 1 . 1 10 10 TRP CH2 C 13 124.3773 0.0000 . 1 . . . . . 10 TRP CH2 . 50983 1 119 . 1 . 1 11 11 LEU H H 1 8.1087 0.0000 . 1 . . . . . 11 LEU H . 50983 1 120 . 1 . 1 11 11 LEU HA H 1 3.8523 0.0000 . 1 . . . . . 11 LEU HA . 50983 1 121 . 1 . 1 11 11 LEU HB2 H 1 1.6777 0.0000 . 2 . . . . . 11 LEU HB2 . 50983 1 122 . 1 . 1 11 11 LEU HB3 H 1 1.4222 0.0000 . 2 . . . . . 11 LEU HB3 . 50983 1 123 . 1 . 1 11 11 LEU HG H 1 1.5102 0.0000 . 1 . . . . . 11 LEU HG . 50983 1 124 . 1 . 1 11 11 LEU HD11 H 1 0.8978 0.0000 . 2 . . . . . 11 LEU HD11 . 50983 1 125 . 1 . 1 11 11 LEU HD12 H 1 0.8978 0.0000 . 2 . . . . . 11 LEU HD11 . 50983 1 126 . 1 . 1 11 11 LEU HD13 H 1 0.8978 0.0000 . 2 . . . . . 11 LEU HD11 . 50983 1 127 . 1 . 1 11 11 LEU HD21 H 1 0.8258 0.0000 . 2 . . . . . 11 LEU HD21 . 50983 1 128 . 1 . 1 11 11 LEU HD22 H 1 0.8258 0.0000 . 2 . . . . . 11 LEU HD21 . 50983 1 129 . 1 . 1 11 11 LEU HD23 H 1 0.8258 0.0000 . 2 . . . . . 11 LEU HD21 . 50983 1 130 . 1 . 1 11 11 LEU CA C 13 56.3556 0.0000 . 1 . . . . . 11 LEU CA . 50983 1 131 . 1 . 1 11 11 LEU CB C 13 42.2709 0.0000 . 1 . . . . . 11 LEU CB . 50983 1 132 . 1 . 1 11 11 LEU CG C 13 26.8014 0.0000 . 1 . . . . . 11 LEU CG . 50983 1 133 . 1 . 1 11 11 LEU CD1 C 13 25.3686 0.0000 . 2 . . . . . 11 LEU CD1 . 50983 1 134 . 1 . 1 11 11 LEU CD2 C 13 23.3615 0.0000 . 2 . . . . . 11 LEU CD2 . 50983 1 135 . 1 . 1 12 12 LYS H H 1 8.0763 0.0000 . 1 . . . . . 12 LYS H . 50983 1 136 . 1 . 1 12 12 LYS HA H 1 4.0470 0.0000 . 1 . . . . . 12 LYS HA . 50983 1 137 . 1 . 1 12 12 LYS HB2 H 1 1.8611 0.0000 . 2 . . . . . 12 LYS HB2 . 50983 1 138 . 1 . 1 12 12 LYS HB3 H 1 1.7986 0.0000 . 2 . . . . . 12 LYS HB3 . 50983 1 139 . 1 . 1 12 12 LYS HG2 H 1 1.4244 0.0000 . 2 . . . . . 12 LYS HG2 . 50983 1 140 . 1 . 1 12 12 LYS HD2 H 1 1.6621 0.0000 . 2 . . . . . 12 LYS HD2 . 50983 1 141 . 1 . 1 12 12 LYS HE2 H 1 2.9772 0.0000 . 2 . . . . . 12 LYS HE2 . 50983 1 142 . 1 . 1 12 12 LYS CA C 13 57.8018 0.0000 . 1 . . . . . 12 LYS CA . 50983 1 143 . 1 . 1 12 12 LYS CB C 13 32.4404 0.0000 . 1 . . . . . 12 LYS CB . 50983 1 144 . 1 . 1 12 12 LYS CG C 13 24.7781 0.0000 . 1 . . . . . 12 LYS CG . 50983 1 145 . 1 . 1 12 12 LYS CD C 13 29.3486 0.0000 . 1 . . . . . 12 LYS CD . 50983 1 146 . 1 . 1 12 12 LYS CE C 13 42.1734 0.0000 . 1 . . . . . 12 LYS CE . 50983 1 147 . 1 . 1 13 13 ASP H H 1 8.1234 0.0000 . 1 . . . . . 13 ASP H . 50983 1 148 . 1 . 1 13 13 ASP HA H 1 4.5571 0.0000 . 1 . . . . . 13 ASP HA . 50983 1 149 . 1 . 1 13 13 ASP HB2 H 1 2.7977 0.0000 . 2 . . . . . 13 ASP HB2 . 50983 1 150 . 1 . 1 13 13 ASP HB3 H 1 2.6819 0.0000 . 2 . . . . . 13 ASP HB3 . 50983 1 151 . 1 . 1 13 13 ASP CA C 13 54.5617 0.0000 . 1 . . . . . 13 ASP CA . 50983 1 152 . 1 . 1 13 13 ASP CB C 13 41.1245 0.0000 . 1 . . . . . 13 ASP CB . 50983 1 153 . 1 . 1 14 14 GLY H H 1 7.9055 0.0000 . 1 . . . . . 14 GLY H . 50983 1 154 . 1 . 1 14 14 GLY HA2 H 1 4.0416 0.0000 . 2 . . . . . 14 GLY HA2 . 50983 1 155 . 1 . 1 14 14 GLY HA3 H 1 3.7223 0.0000 . 2 . . . . . 14 GLY HA3 . 50983 1 156 . 1 . 1 14 14 GLY CA C 13 44.5284 0.0000 . 1 . . . . . 14 GLY CA . 50983 1 157 . 1 . 1 15 15 GLY H H 1 8.2878 0.0000 . 1 . . . . . 15 GLY H . 50983 1 158 . 1 . 1 15 15 GLY HA2 H 1 3.6010 0.0000 . 2 . . . . . 15 GLY HA2 . 50983 1 159 . 1 . 1 15 15 GLY CA C 13 43.9905 0.0000 . 1 . . . . . 15 GLY CA . 50983 1 160 . 1 . 1 16 16 PRO HA H 1 4.5224 0.0000 . 1 . . . . . 16 PRO HA . 50983 1 161 . 1 . 1 16 16 PRO HB2 H 1 2.3955 0.0000 . 2 . . . . . 16 PRO HB2 . 50983 1 162 . 1 . 1 16 16 PRO HB3 H 1 2.0158 0.0000 . 2 . . . . . 16 PRO HB3 . 50983 1 163 . 1 . 1 16 16 PRO HG2 H 1 2.0799 0.0000 . 2 . . . . . 16 PRO HG2 . 50983 1 164 . 1 . 1 16 16 PRO HD2 H 1 3.7064 0.0000 . 2 . . . . . 16 PRO HD2 . 50983 1 165 . 1 . 1 16 16 PRO HD3 H 1 3.4901 0.0000 . 2 . . . . . 16 PRO HD3 . 50983 1 166 . 1 . 1 16 16 PRO CA C 13 63.9419 0.0000 . 1 . . . . . 16 PRO CA . 50983 1 167 . 1 . 1 16 16 PRO CB C 13 32.0757 0.0000 . 1 . . . . . 16 PRO CB . 50983 1 168 . 1 . 1 16 16 PRO CG C 13 27.3777 0.0000 . 1 . . . . . 16 PRO CG . 50983 1 169 . 1 . 1 16 16 PRO CD C 13 50.4516 0.0000 . 1 . . . . . 16 PRO CD . 50983 1 170 . 1 . 1 17 17 SER H H 1 8.1148 0.0000 . 1 . . . . . 17 SER H . 50983 1 171 . 1 . 1 17 17 SER HA H 1 4.4669 0.0000 . 1 . . . . . 17 SER HA . 50983 1 172 . 1 . 1 17 17 SER HB2 H 1 3.9065 0.0000 . 2 . . . . . 17 SER HB2 . 50983 1 173 . 1 . 1 17 17 SER CA C 13 59.0831 0.0000 . 1 . . . . . 17 SER CA . 50983 1 174 . 1 . 1 17 17 SER CB C 13 63.5833 0.0000 . 1 . . . . . 17 SER CB . 50983 1 175 . 1 . 1 18 18 SER H H 1 8.2122 0.0000 . 1 . . . . . 18 SER H . 50983 1 176 . 1 . 1 18 18 SER HA H 1 4.3036 0.0000 . 1 . . . . . 18 SER HA . 50983 1 177 . 1 . 1 18 18 SER HB2 H 1 3.8891 0.0000 . 2 . . . . . 18 SER HB2 . 50983 1 178 . 1 . 1 18 18 SER HB3 H 1 3.6901 0.0000 . 2 . . . . . 18 SER HB3 . 50983 1 179 . 1 . 1 18 18 SER CA C 13 59.5339 0.0000 . 1 . . . . . 18 SER CA . 50983 1 180 . 1 . 1 18 18 SER CB C 13 64.5965 0.0000 . 1 . . . . . 18 SER CB . 50983 1 181 . 1 . 1 19 19 GLY H H 1 8.1504 0.0000 . 1 . . . . . 19 GLY H . 50983 1 182 . 1 . 1 19 19 GLY HA2 H 1 4.1092 0.0000 . 2 . . . . . 19 GLY HA2 . 50983 1 183 . 1 . 1 19 19 GLY HA3 H 1 3.8893 0.0000 . 2 . . . . . 19 GLY HA3 . 50983 1 184 . 1 . 1 19 19 GLY CA C 13 45.3761 0.0000 . 1 . . . . . 19 GLY CA . 50983 1 185 . 1 . 1 20 20 ARG H H 1 8.0964 0.0000 . 1 . . . . . 20 ARG H . 50983 1 186 . 1 . 1 20 20 ARG HA H 1 4.8250 0.0000 . 1 . . . . . 20 ARG HA . 50983 1 187 . 1 . 1 20 20 ARG HB2 H 1 1.8065 0.0000 . 2 . . . . . 20 ARG HB2 . 50983 1 188 . 1 . 1 20 20 ARG HG2 H 1 1.6889 0.0000 . 2 . . . . . 20 ARG HG2 . 50983 1 189 . 1 . 1 20 20 ARG HD2 H 1 3.2176 0.0000 . 2 . . . . . 20 ARG HD2 . 50983 1 190 . 1 . 1 20 20 ARG HE H 1 7.3374 0.0000 . 1 . . . . . 20 ARG HE . 50983 1 191 . 1 . 1 20 20 ARG CB C 13 30.3977 0.0000 . 1 . . . . . 20 ARG CB . 50983 1 192 . 1 . 1 20 20 ARG CG C 13 26.8387 0.0000 . 1 . . . . . 20 ARG CG . 50983 1 193 . 1 . 1 20 20 ARG CD C 13 43.5571 0.0000 . 1 . . . . . 20 ARG CD . 50983 1 194 . 1 . 1 21 21 PRO HA H 1 4.7086 0.0000 . 1 . . . . . 21 PRO HA . 50983 1 195 . 1 . 1 21 21 PRO HB2 H 1 2.3260 0.0000 . 2 . . . . . 21 PRO HB2 . 50983 1 196 . 1 . 1 21 21 PRO HB3 H 1 1.8401 0.0000 . 2 . . . . . 21 PRO HB3 . 50983 1 197 . 1 . 1 21 21 PRO HG2 H 1 2.0145 0.0000 . 2 . . . . . 21 PRO HG2 . 50983 1 198 . 1 . 1 21 21 PRO HD2 H 1 3.8421 0.0000 . 2 . . . . . 21 PRO HD2 . 50983 1 199 . 1 . 1 21 21 PRO HD3 H 1 3.6258 0.0000 . 2 . . . . . 21 PRO HD3 . 50983 1 200 . 1 . 1 21 21 PRO CB C 13 30.7497 0.0000 . 1 . . . . . 21 PRO CB . 50983 1 201 . 1 . 1 21 21 PRO CG C 13 27.2857 0.0000 . 1 . . . . . 21 PRO CG . 50983 1 202 . 1 . 1 21 21 PRO CD C 13 50.7523 0.0000 . 1 . . . . . 21 PRO CD . 50983 1 203 . 1 . 1 22 22 PRO HB2 H 1 1.6276 0.0000 . 2 . . . . . 22 PRO HB2 . 50983 1 204 . 1 . 1 22 22 PRO HB3 H 1 1.3601 0.0000 . 2 . . . . . 22 PRO HB3 . 50983 1 205 . 1 . 1 22 22 PRO HG2 H 1 1.8723 0.0000 . 2 . . . . . 22 PRO HG2 . 50983 1 206 . 1 . 1 22 22 PRO HD2 H 1 3.6687 0.0000 . 2 . . . . . 22 PRO HD2 . 50983 1 207 . 1 . 1 22 22 PRO HD3 H 1 3.5756 0.0000 . 2 . . . . . 22 PRO HD3 . 50983 1 208 . 1 . 1 22 22 PRO CB C 13 29.3115 0.0000 . 1 . . . . . 22 PRO CB . 50983 1 209 . 1 . 1 22 22 PRO CG C 13 27.0813 0.0000 . 1 . . . . . 22 PRO CG . 50983 1 210 . 1 . 1 22 22 PRO CD C 13 50.1467 0.0000 . 1 . . . . . 22 PRO CD . 50983 1 211 . 1 . 1 23 23 PRO HA H 1 4.3589 0.0000 . 1 . . . . . 23 PRO HA . 50983 1 212 . 1 . 1 23 23 PRO HB2 H 1 2.1881 0.0000 . 2 . . . . . 23 PRO HB2 . 50983 1 213 . 1 . 1 23 23 PRO HB3 H 1 1.9379 0.0000 . 2 . . . . . 23 PRO HB3 . 50983 1 214 . 1 . 1 23 23 PRO HG2 H 1 1.8637 0.0000 . 2 . . . . . 23 PRO HG2 . 50983 1 215 . 1 . 1 23 23 PRO HD2 H 1 3.4551 0.0000 . 2 . . . . . 23 PRO HD2 . 50983 1 216 . 1 . 1 23 23 PRO HD3 H 1 3.2813 0.0000 . 2 . . . . . 23 PRO HD3 . 50983 1 217 . 1 . 1 23 23 PRO CA C 13 62.9097 0.0000 . 1 . . . . . 23 PRO CA . 50983 1 218 . 1 . 1 23 23 PRO CB C 13 31.9749 0.0000 . 1 . . . . . 23 PRO CB . 50983 1 219 . 1 . 1 23 23 PRO CG C 13 27.0813 0.0000 . 1 . . . . . 23 PRO CG . 50983 1 220 . 1 . 1 23 23 PRO CD C 13 50.1691 0.0000 . 1 . . . . . 23 PRO CD . 50983 1 221 . 1 . 1 24 24 LYS H H 1 7.8120 0.0000 . 1 . . . . . 24 LYS H . 50983 1 222 . 1 . 1 24 24 LYS HA H 1 4.1236 0.0000 . 1 . . . . . 24 LYS HA . 50983 1 223 . 1 . 1 24 24 LYS HB2 H 1 1.7592 0.0000 . 2 . . . . . 24 LYS HB2 . 50983 1 224 . 1 . 1 24 24 LYS HB3 H 1 1.6664 0.0000 . 2 . . . . . 24 LYS HB3 . 50983 1 225 . 1 . 1 24 24 LYS HG2 H 1 1.3760 0.0000 . 2 . . . . . 24 LYS HG2 . 50983 1 226 . 1 . 1 24 24 LYS HD2 H 1 1.6617 0.0000 . 2 . . . . . 24 LYS HD2 . 50983 1 227 . 1 . 1 24 24 LYS HE2 H 1 2.9679 0.0000 . 2 . . . . . 24 LYS HE2 . 50983 1 228 . 1 . 1 24 24 LYS CA C 13 57.6543 0.0000 . 1 . . . . . 24 LYS CA . 50983 1 229 . 1 . 1 24 24 LYS CB C 13 33.8869 0.0000 . 1 . . . . . 24 LYS CB . 50983 1 230 . 1 . 1 24 24 LYS CG C 13 24.7781 0.0000 . 1 . . . . . 24 LYS CG . 50983 1 231 . 1 . 1 24 24 LYS CD C 13 29.3486 0.0000 . 1 . . . . . 24 LYS CD . 50983 1 232 . 1 . 1 24 24 LYS CE C 13 42.1654 0.0000 . 1 . . . . . 24 LYS CE . 50983 1 stop_ save_