data_50978 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50978 _Entry.Title ; TC-KKA ; _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 TC-KKA in H2O (8.3% (v/v) D2O for locking) at pH = 5.4. TC-KKA is Trp-cage variant derived from TC10b. ; _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 50978 2 Frank Sonnichsen . D. . 0000-0002-4539-3755 50978 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' . 50978 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50978 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 62 50978 '1H chemical shifts' 112 50978 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' 50978 1 . . 2021-10-07 2021-06-17 original author 'original release' 50978 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. ; 50978 BMRB 50979 'Helix19-6. Helix19-6 is a peptide comprising residues 1-19 of AMTC31-6 (i.e. the alpha helix of AMTC31-6).' 50978 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. ; 50978 BMRB 50981 'AMTC26-4. AMTC26-4 is an N-terminally truncated version of AMTC31-6.' 50978 BMRB 50982 'AMTC27-6. AMTC27-6 was designed de novo using the Trp-cage loop of TC-KKA to stabilize its alpha-helix.' 50978 BMRB 50983 'AMTC24-5. AMTC24-5 is a truncated version of AMTC27-6.' 50978 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50978 _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 . . . . 50978 1 2 Matthias Lipfert . . . . 50978 1 3 Sven Rothemund . . . . 50978 1 4 Matthias Leippe . . . . 50978 1 5 Frank Sonnichsen . D. . . 50978 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Trp-cage 50978 1 antimicrobial 50978 1 peptide 50978 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50978 _Assembly.ID 1 _Assembly.Name TC-KKA _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 TC-KKA 1 $entity_1 . . yes native yes no . . . 50978 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50978 _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 ; DKYAQWLADGGPSSGRPPPK ; _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 20 _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 TC-KKA which amounts to approximately 88% (while approximately 12% 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 'It has a stable fold but no biological function.' 50978 1 'It is highly resistant against degradation by trypsin and chymotrypsin.' 50978 1 'TC-KKA is a variant of the Trp-cage TC10b.' 50978 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 . ASP . 50978 1 2 . LYS . 50978 1 3 . TYR . 50978 1 4 . ALA . 50978 1 5 . GLN . 50978 1 6 . TRP . 50978 1 7 . LEU . 50978 1 8 . ALA . 50978 1 9 . ASP . 50978 1 10 . GLY . 50978 1 11 . GLY . 50978 1 12 . PRO . 50978 1 13 . SER . 50978 1 14 . SER . 50978 1 15 . GLY . 50978 1 16 . ARG . 50978 1 17 . PRO . 50978 1 18 . PRO . 50978 1 19 . PRO . 50978 1 20 . LYS . 50978 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 . ASP 1 1 50978 1 . LYS 2 2 50978 1 . TYR 3 3 50978 1 . ALA 4 4 50978 1 . GLN 5 5 50978 1 . TRP 6 6 50978 1 . LEU 7 7 50978 1 . ALA 8 8 50978 1 . ASP 9 9 50978 1 . GLY 10 10 50978 1 . GLY 11 11 50978 1 . PRO 12 12 50978 1 . SER 13 13 50978 1 . SER 14 14 50978 1 . GLY 15 15 50978 1 . ARG 16 16 50978 1 . PRO 17 17 50978 1 . PRO 18 18 50978 1 . PRO 19 19 50978 1 . LYS 20 20 50978 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 50978 _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' . . . . . . . . . . . . . . . . . . . . . ; The Trp-cage domain was originally found in exendin-4, a peptide isolated from saliva of the lizard Heloderma suspectum. TC-KKA, however, is a synthetic peptide. ; 50978 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 50978 _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' 50978 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50978 _Sample.ID 1 _Sample.Name TC-KKA _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 AMTC31-6 'natural abundance' . . 1 $entity_1 . . 383 . . uM 38.3 . . . 50978 1 2 DSS 'natural abundance' . . . . . . 7.6 . . uM 0.76 . . . 50978 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 50978 _Sample_condition_list.ID 1 _Sample_condition_list.Name TC-KKA _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 50978 1 pressure 1 . atm 50978 1 temperature 298 1 K 50978 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50978 _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' . 50978 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50978 _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 . 50978 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 50978 _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 50978 _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 . . . . . . . . . . . . . . . . . 50978 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50978 1 3 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50978 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50978 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50978 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 50978 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name TC-KKA _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 . . . . . 50978 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50978 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 50978 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name TC-KKA _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' . . . 50978 1 3 '2D DQF-COSY' . . . 50978 1 4 '2D 1H-1H NOESY' . . . 50978 1 5 '2D 1H-13C HSQC' . . . 50978 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 . . 50978 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 ASP HA H 1 4.3010 0.0000 . 1 . . . . . 1 ASP HA . 50978 1 2 . 1 . 1 1 1 ASP HB2 H 1 3.0878 0.0000 . 2 . . . . . 1 ASP HB2 . 50978 1 3 . 1 . 1 1 1 ASP HB3 H 1 2.9301 0.0000 . 2 . . . . . 1 ASP HB3 . 50978 1 4 . 1 . 1 1 1 ASP CA C 13 53.1859 0.0000 . 1 . . . . . 1 ASP CA . 50978 1 5 . 1 . 1 1 1 ASP CB C 13 40.1884 0.0000 . 1 . . . . . 1 ASP CB . 50978 1 6 . 1 . 1 2 2 LYS HA H 1 4.2412 0.0000 . 1 . . . . . 2 LYS HA . 50978 1 7 . 1 . 1 2 2 LYS HB2 H 1 1.8445 0.0000 . 2 . . . . . 2 LYS HB2 . 50978 1 8 . 1 . 1 2 2 LYS HB3 H 1 1.7897 0.0000 . 2 . . . . . 2 LYS HB3 . 50978 1 9 . 1 . 1 2 2 LYS HG2 H 1 1.4385 0.0000 . 2 . . . . . 2 LYS HG2 . 50978 1 10 . 1 . 1 2 2 LYS HD2 H 1 1.6874 0.0000 . 2 . . . . . 2 LYS HD2 . 50978 1 11 . 1 . 1 2 2 LYS HE2 H 1 2.9770 0.0000 . 2 . . . . . 2 LYS HE2 . 50978 1 12 . 1 . 1 2 2 LYS CA C 13 58.9243 0.0000 . 1 . . . . . 2 LYS CA . 50978 1 13 . 1 . 1 2 2 LYS CB C 13 32.7379 0.0000 . 1 . . . . . 2 LYS CB . 50978 1 14 . 1 . 1 2 2 LYS CG C 13 25.0304 0.0000 . 1 . . . . . 2 LYS CG . 50978 1 15 . 1 . 1 2 2 LYS CD C 13 29.2642 0.0000 . 1 . . . . . 2 LYS CD . 50978 1 16 . 1 . 1 2 2 LYS CE C 13 42.0945 0.0000 . 1 . . . . . 2 LYS CE . 50978 1 17 . 1 . 1 3 3 TYR H H 1 8.5542 0.0000 . 1 . . . . . 3 TYR H . 50978 1 18 . 1 . 1 3 3 TYR HA H 1 4.1778 0.0000 . 1 . . . . . 3 TYR HA . 50978 1 19 . 1 . 1 3 3 TYR HB2 H 1 3.0861 0.0000 . 2 . . . . . 3 TYR HB2 . 50978 1 20 . 1 . 1 3 3 TYR HB3 H 1 3.1748 0.0000 . 2 . . . . . 3 TYR HB3 . 50978 1 21 . 1 . 1 3 3 TYR HD1 H 1 7.1015 0.0000 . 3 . . . . . 3 TYR HD1 . 50978 1 22 . 1 . 1 3 3 TYR HE1 H 1 6.8194 0.0000 . 3 . . . . . 3 TYR HE1 . 50978 1 23 . 1 . 1 3 3 TYR CA C 13 61.9038 0.0000 . 1 . . . . . 3 TYR CA . 50978 1 24 . 1 . 1 3 3 TYR CB C 13 38.1351 0.0000 . 1 . . . . . 3 TYR CB . 50978 1 25 . 1 . 1 3 3 TYR CD1 C 13 133.0244 0.0000 . 3 . . . . . 3 TYR CD1 . 50978 1 26 . 1 . 1 3 3 TYR CE1 C 13 118.4484 0.0000 . 3 . . . . . 3 TYR CE1 . 50978 1 27 . 1 . 1 4 4 ALA H H 1 8.3281 0.0000 . 1 . . . . . 4 ALA H . 50978 1 28 . 1 . 1 4 4 ALA HA H 1 4.1137 0.0000 . 1 . . . . . 4 ALA HA . 50978 1 29 . 1 . 1 4 4 ALA HB1 H 1 1.5221 0.0000 . 1 . . . . . 4 ALA HB1 . 50978 1 30 . 1 . 1 4 4 ALA HB2 H 1 1.5221 0.0000 . 1 . . . . . 4 ALA HB1 . 50978 1 31 . 1 . 1 4 4 ALA HB3 H 1 1.5221 0.0000 . 1 . . . . . 4 ALA HB1 . 50978 1 32 . 1 . 1 4 4 ALA CA C 13 54.9089 0.0000 . 1 . . . . . 4 ALA CA . 50978 1 33 . 1 . 1 4 4 ALA CB C 13 18.2948 0.0000 . 1 . . . . . 4 ALA CB . 50978 1 34 . 1 . 1 5 5 GLN H H 1 8.0019 0.0000 . 1 . . . . . 5 GLN H . 50978 1 35 . 1 . 1 5 5 GLN HA H 1 4.0339 0.0000 . 1 . . . . . 5 GLN HA . 50978 1 36 . 1 . 1 5 5 GLN HB2 H 1 2.1415 0.0000 . 2 . . . . . 5 GLN HB2 . 50978 1 37 . 1 . 1 5 5 GLN HG2 H 1 2.4054 0.0000 . 2 . . . . . 5 GLN HG2 . 50978 1 38 . 1 . 1 5 5 GLN HE21 H 1 7.7229 0.0000 . 2 . . . . . 5 GLN HE21 . 50978 1 39 . 1 . 1 5 5 GLN HE22 H 1 6.9114 0.0000 . 2 . . . . . 5 GLN HE22 . 50978 1 40 . 1 . 1 5 5 GLN CA C 13 58.0301 0.0000 . 1 . . . . . 5 GLN CA . 50978 1 41 . 1 . 1 5 5 GLN CB C 13 28.8697 0.0000 . 1 . . . . . 5 GLN CB . 50978 1 42 . 1 . 1 5 5 GLN CG C 13 33.8291 0.0000 . 1 . . . . . 5 GLN CG . 50978 1 43 . 1 . 1 6 6 TRP H H 1 7.9861 0.0000 . 1 . . . . . 6 TRP H . 50978 1 44 . 1 . 1 6 6 TRP HA H 1 4.3225 0.0000 . 1 . . . . . 6 TRP HA . 50978 1 45 . 1 . 1 6 6 TRP HB2 H 1 3.1781 0.0000 . 1 . . . . . 6 TRP HB2 . 50978 1 46 . 1 . 1 6 6 TRP HB3 H 1 3.4958 0.0000 . 1 . . . . . 6 TRP HB3 . 50978 1 47 . 1 . 1 6 6 TRP HD1 H 1 7.0638 0.0000 . 1 . . . . . 6 TRP HD1 . 50978 1 48 . 1 . 1 6 6 TRP HE1 H 1 9.7514 0.0000 . 1 . . . . . 6 TRP HE1 . 50978 1 49 . 1 . 1 6 6 TRP HE3 H 1 7.1476 0.0000 . 1 . . . . . 6 TRP HE3 . 50978 1 50 . 1 . 1 6 6 TRP HZ2 H 1 7.2489 0.0000 . 1 . . . . . 6 TRP HZ2 . 50978 1 51 . 1 . 1 6 6 TRP HZ3 H 1 7.1261 0.0000 . 1 . . . . . 6 TRP HZ3 . 50978 1 52 . 1 . 1 6 6 TRP HH2 H 1 7.2182 0.0000 . 1 . . . . . 6 TRP HH2 . 50978 1 53 . 1 . 1 6 6 TRP CA C 13 61.5470 0.0000 . 1 . . . . . 6 TRP CA . 50978 1 54 . 1 . 1 6 6 TRP CB C 13 28.0559 0.0000 . 1 . . . . . 6 TRP CB . 50978 1 55 . 1 . 1 6 6 TRP CD1 C 13 127.4858 0.0000 . 1 . . . . . 6 TRP CD1 . 50978 1 56 . 1 . 1 6 6 TRP CE3 C 13 120.6700 0.0000 . 1 . . . . . 6 TRP CE3 . 50978 1 57 . 1 . 1 6 6 TRP CZ2 C 13 114.3940 0.0000 . 1 . . . . . 6 TRP CZ2 . 50978 1 58 . 1 . 1 6 6 TRP CZ3 C 13 122.7020 0.0000 . 1 . . . . . 6 TRP CZ3 . 50978 1 59 . 1 . 1 6 6 TRP CH2 C 13 123.9874 0.0000 . 1 . . . . . 6 TRP CH2 . 50978 1 60 . 1 . 1 7 7 LEU H H 1 8.2935 0.0000 . 1 . . . . . 7 LEU H . 50978 1 61 . 1 . 1 7 7 LEU HA H 1 3.5069 0.0000 . 1 . . . . . 7 LEU HA . 50978 1 62 . 1 . 1 7 7 LEU HB2 H 1 1.7772 0.0000 . 1 . . . . . 7 LEU HB2 . 50978 1 63 . 1 . 1 7 7 LEU HB3 H 1 1.4143 0.0000 . 1 . . . . . 7 LEU HB3 . 50978 1 64 . 1 . 1 7 7 LEU HG H 1 1.5836 0.0000 . 1 . . . . . 7 LEU HG . 50978 1 65 . 1 . 1 7 7 LEU HD11 H 1 0.9396 0.0000 . 1 . . . . . 7 LEU HD11 . 50978 1 66 . 1 . 1 7 7 LEU HD12 H 1 0.9396 0.0000 . 1 . . . . . 7 LEU HD11 . 50978 1 67 . 1 . 1 7 7 LEU HD13 H 1 0.9396 0.0000 . 1 . . . . . 7 LEU HD11 . 50978 1 68 . 1 . 1 7 7 LEU HD21 H 1 0.8543 0.0000 . 1 . . . . . 7 LEU HD21 . 50978 1 69 . 1 . 1 7 7 LEU HD22 H 1 0.8543 0.0000 . 1 . . . . . 7 LEU HD21 . 50978 1 70 . 1 . 1 7 7 LEU HD23 H 1 0.8543 0.0000 . 1 . . . . . 7 LEU HD21 . 50978 1 71 . 1 . 1 7 7 LEU CA C 13 57.4496 0.0000 . 1 . . . . . 7 LEU CA . 50978 1 72 . 1 . 1 7 7 LEU CB C 13 42.1171 0.0000 . 1 . . . . . 7 LEU CB . 50978 1 73 . 1 . 1 7 7 LEU CG C 13 26.5137 0.0000 . 1 . . . . . 7 LEU CG . 50978 1 74 . 1 . 1 7 7 LEU CD1 C 13 25.5737 0.0000 . 1 . . . . . 7 LEU CD1 . 50978 1 75 . 1 . 1 7 7 LEU CD2 C 13 23.3338 0.0000 . 1 . . . . . 7 LEU CD2 . 50978 1 76 . 1 . 1 8 8 ALA H H 1 8.0996 0.0000 . 1 . . . . . 8 ALA H . 50978 1 77 . 1 . 1 8 8 ALA HA H 1 4.0636 0.0000 . 1 . . . . . 8 ALA HA . 50978 1 78 . 1 . 1 8 8 ALA HB1 H 1 1.4618 0.0000 . 1 . . . . . 8 ALA HB1 . 50978 1 79 . 1 . 1 8 8 ALA HB2 H 1 1.4618 0.0000 . 1 . . . . . 8 ALA HB1 . 50978 1 80 . 1 . 1 8 8 ALA HB3 H 1 1.4618 0.0000 . 1 . . . . . 8 ALA HB1 . 50978 1 81 . 1 . 1 8 8 ALA CA C 13 54.5665 0.0000 . 1 . . . . . 8 ALA CA . 50978 1 82 . 1 . 1 8 8 ALA CB C 13 17.8400 0.0000 . 1 . . . . . 8 ALA CB . 50978 1 83 . 1 . 1 9 9 ASP H H 1 7.8513 0.0000 . 1 . . . . . 9 ASP H . 50978 1 84 . 1 . 1 9 9 ASP HA H 1 4.5795 0.0000 . 1 . . . . . 9 ASP HA . 50978 1 85 . 1 . 1 9 9 ASP HB2 H 1 2.8517 0.0000 . 2 . . . . . 9 ASP HB2 . 50978 1 86 . 1 . 1 9 9 ASP HB3 H 1 2.6970 0.0000 . 2 . . . . . 9 ASP HB3 . 50978 1 87 . 1 . 1 9 9 ASP CA C 13 54.6450 0.0000 . 1 . . . . . 9 ASP CA . 50978 1 88 . 1 . 1 9 9 ASP CB C 13 41.0136 0.0000 . 1 . . . . . 9 ASP CB . 50978 1 89 . 1 . 1 10 10 GLY H H 1 7.6400 0.0000 . 1 . . . . . 10 GLY H . 50978 1 90 . 1 . 1 10 10 GLY HA2 H 1 3.5517 0.0000 . 1 . . . . . 10 GLY HA2 . 50978 1 91 . 1 . 1 10 10 GLY HA3 H 1 4.1309 0.0000 . 1 . . . . . 10 GLY HA3 . 50978 1 92 . 1 . 1 10 10 GLY CA C 13 44.3877 0.0000 . 1 . . . . . 10 GLY CA . 50978 1 93 . 1 . 1 11 11 GLY H H 1 8.2974 0.0000 . 1 . . . . . 11 GLY H . 50978 1 94 . 1 . 1 11 11 GLY HA2 H 1 1.3972 0.0000 . 1 . . . . . 11 GLY HA2 . 50978 1 95 . 1 . 1 11 11 GLY HA3 H 1 3.1926 0.0000 . 1 . . . . . 11 GLY HA3 . 50978 1 96 . 1 . 1 11 11 GLY CA C 13 43.5446 0.0000 . 1 . . . . . 11 GLY CA . 50978 1 97 . 1 . 1 12 12 PRO HA H 1 4.5654 0.0000 . 1 . . . . . 12 PRO HA . 50978 1 98 . 1 . 1 12 12 PRO HB2 H 1 2.0438 0.0000 . 1 . . . . . 12 PRO HB2 . 50978 1 99 . 1 . 1 12 12 PRO HB3 H 1 2.4781 0.0000 . 1 . . . . . 12 PRO HB3 . 50978 1 100 . 1 . 1 12 12 PRO HG2 H 1 2.1215 0.0000 . 2 . . . . . 12 PRO HG2 . 50978 1 101 . 1 . 1 12 12 PRO HD2 H 1 3.7644 0.0000 . 1 . . . . . 12 PRO HD2 . 50978 1 102 . 1 . 1 12 12 PRO HD3 H 1 3.3846 0.0000 . 1 . . . . . 12 PRO HD3 . 50978 1 103 . 1 . 1 12 12 PRO CA C 13 64.7888 0.0000 . 1 . . . . . 12 PRO CA . 50978 1 104 . 1 . 1 12 12 PRO CB C 13 31.9602 0.0000 . 1 . . . . . 12 PRO CB . 50978 1 105 . 1 . 1 12 12 PRO CG C 13 27.4011 0.0000 . 1 . . . . . 12 PRO CG . 50978 1 106 . 1 . 1 12 12 PRO CD C 13 50.8900 0.0000 . 1 . . . . . 12 PRO CD . 50978 1 107 . 1 . 1 13 13 SER H H 1 7.8195 0.0000 . 1 . . . . . 13 SER H . 50978 1 108 . 1 . 1 13 13 SER HA H 1 4.4566 0.0000 . 1 . . . . . 13 SER HA . 50978 1 109 . 1 . 1 13 13 SER HB2 H 1 3.9193 0.0000 . 2 . . . . . 13 SER HB2 . 50978 1 110 . 1 . 1 13 13 SER CA C 13 59.3434 0.0000 . 1 . . . . . 13 SER CA . 50978 1 111 . 1 . 1 13 13 SER CB C 13 63.2325 0.0000 . 1 . . . . . 13 SER CB . 50978 1 112 . 1 . 1 14 14 SER H H 1 8.1654 0.0000 . 1 . . . . . 14 SER H . 50978 1 113 . 1 . 1 14 14 SER HA H 1 4.2152 0.0000 . 1 . . . . . 14 SER HA . 50978 1 114 . 1 . 1 14 14 SER HB2 H 1 3.8897 0.0000 . 2 . . . . . 14 SER HB2 . 50978 1 115 . 1 . 1 14 14 SER HB3 H 1 3.5900 0.0000 . 2 . . . . . 14 SER HB3 . 50978 1 116 . 1 . 1 14 14 SER CA C 13 59.9209 0.0000 . 1 . . . . . 14 SER CA . 50978 1 117 . 1 . 1 14 14 SER CB C 13 64.8821 0.0000 . 1 . . . . . 14 SER CB . 50978 1 118 . 1 . 1 15 15 GLY H H 1 7.9719 0.0000 . 1 . . . . . 15 GLY H . 50978 1 119 . 1 . 1 15 15 GLY HA2 H 1 3.8355 0.0000 . 1 . . . . . 15 GLY HA2 . 50978 1 120 . 1 . 1 15 15 GLY HA3 H 1 4.2220 0.0000 . 1 . . . . . 15 GLY HA3 . 50978 1 121 . 1 . 1 15 15 GLY CA C 13 45.4142 0.0000 . 1 . . . . . 15 GLY CA . 50978 1 122 . 1 . 1 16 16 ARG H H 1 8.0915 0.0000 . 1 . . . . . 16 ARG H . 50978 1 123 . 1 . 1 16 16 ARG HA H 1 4.9396 0.0000 . 1 . . . . . 16 ARG HA . 50978 1 124 . 1 . 1 16 16 ARG HB2 H 1 1.8499 0.0000 . 2 . . . . . 16 ARG HB2 . 50978 1 125 . 1 . 1 16 16 ARG HG2 H 1 1.7535 0.0000 . 2 . . . . . 16 ARG HG2 . 50978 1 126 . 1 . 1 16 16 ARG HG3 H 1 1.6696 0.0000 . 2 . . . . . 16 ARG HG3 . 50978 1 127 . 1 . 1 16 16 ARG HD2 H 1 3.2971 0.0000 . 2 . . . . . 16 ARG HD2 . 50978 1 128 . 1 . 1 16 16 ARG HD3 H 1 3.2199 0.0000 . 2 . . . . . 16 ARG HD3 . 50978 1 129 . 1 . 1 16 16 ARG HE H 1 7.5194 0.0000 . 1 . . . . . 16 ARG HE . 50978 1 130 . 1 . 1 16 16 ARG CB C 13 30.7442 0.0000 . 1 . . . . . 16 ARG CB . 50978 1 131 . 1 . 1 16 16 ARG CG C 13 26.8516 0.0000 . 1 . . . . . 16 ARG CG . 50978 1 132 . 1 . 1 16 16 ARG CD C 13 43.6356 0.0000 . 1 . . . . . 16 ARG CD . 50978 1 133 . 1 . 1 17 17 PRO HA H 1 4.7319 0.0000 . 1 . . . . . 17 PRO HA . 50978 1 134 . 1 . 1 17 17 PRO HB2 H 1 2.3194 0.0000 . 2 . . . . . 17 PRO HB2 . 50978 1 135 . 1 . 1 17 17 PRO HB3 H 1 1.8069 0.0000 . 2 . . . . . 17 PRO HB3 . 50978 1 136 . 1 . 1 17 17 PRO HG2 H 1 2.0044 0.0000 . 2 . . . . . 17 PRO HG2 . 50978 1 137 . 1 . 1 17 17 PRO HD2 H 1 3.8621 0.0000 . 2 . . . . . 17 PRO HD2 . 50978 1 138 . 1 . 1 17 17 PRO HD3 H 1 3.6537 0.0000 . 2 . . . . . 17 PRO HD3 . 50978 1 139 . 1 . 1 17 17 PRO CB C 13 30.5897 0.0000 . 1 . . . . . 17 PRO CB . 50978 1 140 . 1 . 1 17 17 PRO CG C 13 27.1454 0.0000 . 1 . . . . . 17 PRO CG . 50978 1 141 . 1 . 1 17 17 PRO CD C 13 50.6623 0.0000 . 1 . . . . . 17 PRO CD . 50978 1 142 . 1 . 1 18 18 PRO HA H 1 2.8726 0.0000 . 1 . . . . . 18 PRO HA . 50978 1 143 . 1 . 1 18 18 PRO HB2 H 1 1.3935 0.0000 . 1 . . . . . 18 PRO HB2 . 50978 1 144 . 1 . 1 18 18 PRO HB3 H 1 0.7518 0.0000 . 1 . . . . . 18 PRO HB3 . 50978 1 145 . 1 . 1 18 18 PRO HG2 H 1 1.7935 0.0000 . 2 . . . . . 18 PRO HG2 . 50978 1 146 . 1 . 1 18 18 PRO HG3 H 1 1.7055 0.0000 . 2 . . . . . 18 PRO HG3 . 50978 1 147 . 1 . 1 18 18 PRO HD2 H 1 3.5158 0.0000 . 1 . . . . . 18 PRO HD2 . 50978 1 148 . 1 . 1 18 18 PRO HD3 H 1 3.5656 0.0000 . 1 . . . . . 18 PRO HD3 . 50978 1 149 . 1 . 1 18 18 PRO CA C 13 60.2608 0.0000 . 1 . . . . . 18 PRO CA . 50978 1 150 . 1 . 1 18 18 PRO CB C 13 29.5048 0.0000 . 1 . . . . . 18 PRO CB . 50978 1 151 . 1 . 1 18 18 PRO CG C 13 26.8934 0.0000 . 1 . . . . . 18 PRO CG . 50978 1 152 . 1 . 1 18 18 PRO CD C 13 49.7613 0.0000 . 1 . . . . . 18 PRO CD . 50978 1 153 . 1 . 1 19 19 PRO HA H 1 4.3152 0.0000 . 1 . . . . . 19 PRO HA . 50978 1 154 . 1 . 1 19 19 PRO HB2 H 1 2.1535 0.0000 . 2 . . . . . 19 PRO HB2 . 50978 1 155 . 1 . 1 19 19 PRO HB3 H 1 1.8927 0.0000 . 2 . . . . . 19 PRO HB3 . 50978 1 156 . 1 . 1 19 19 PRO HG2 H 1 1.8444 0.0000 . 2 . . . . . 19 PRO HG2 . 50978 1 157 . 1 . 1 19 19 PRO HD2 H 1 3.1988 0.0000 . 2 . . . . . 19 PRO HD2 . 50978 1 158 . 1 . 1 19 19 PRO HD3 H 1 3.0055 0.0000 . 2 . . . . . 19 PRO HD3 . 50978 1 159 . 1 . 1 19 19 PRO CA C 13 62.8419 0.0000 . 1 . . . . . 19 PRO CA . 50978 1 160 . 1 . 1 19 19 PRO CB C 13 31.6874 0.0000 . 1 . . . . . 19 PRO CB . 50978 1 161 . 1 . 1 19 19 PRO CG C 13 27.1708 0.0000 . 1 . . . . . 19 PRO CG . 50978 1 162 . 1 . 1 19 19 PRO CD C 13 49.9284 0.0000 . 1 . . . . . 19 PRO CD . 50978 1 163 . 1 . 1 20 20 LYS H H 1 7.7992 0.0000 . 1 . . . . . 20 LYS H . 50978 1 164 . 1 . 1 20 20 LYS HA H 1 4.0769 0.0000 . 1 . . . . . 20 LYS HA . 50978 1 165 . 1 . 1 20 20 LYS HB2 H 1 1.7397 0.0000 . 2 . . . . . 20 LYS HB2 . 50978 1 166 . 1 . 1 20 20 LYS HB3 H 1 1.6307 0.0000 . 2 . . . . . 20 LYS HB3 . 50978 1 167 . 1 . 1 20 20 LYS HG2 H 1 1.3375 0.0000 . 2 . . . . . 20 LYS HG2 . 50978 1 168 . 1 . 1 20 20 LYS HD2 H 1 1.6127 0.0000 . 2 . . . . . 20 LYS HD2 . 50978 1 169 . 1 . 1 20 20 LYS HE2 H 1 2.9249 0.0000 . 2 . . . . . 20 LYS HE2 . 50978 1 170 . 1 . 1 20 20 LYS CA C 13 57.5911 0.0000 . 1 . . . . . 20 LYS CA . 50978 1 171 . 1 . 1 20 20 LYS CB C 13 33.9027 0.0000 . 1 . . . . . 20 LYS CB . 50978 1 172 . 1 . 1 20 20 LYS CG C 13 24.7067 0.0000 . 1 . . . . . 20 LYS CG . 50978 1 173 . 1 . 1 20 20 LYS CD C 13 29.0785 0.0000 . 1 . . . . . 20 LYS CD . 50978 1 174 . 1 . 1 20 20 LYS CE C 13 42.1785 0.0000 . 1 . . . . . 20 LYS CE . 50978 1 stop_ save_