data_53260 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53260 _Entry.Title ; HypB-NTEw Backbone plus Cb ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-07-08 _Entry.Accession_date 2025-07-08 _Entry.Last_release_date 2025-07-08 _Entry.Original_release_date 2025-07-08 _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 . _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 Wayne Law . . . . 53260 2 Dmitry Pichugin . . . . 53260 3 Deborah Zamble . . . . 53260 4 Voula Kanelis . . . . 53260 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53260 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 214 53260 '15N chemical shifts' 66 53260 '1H chemical shifts' 66 53260 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2025-07-29 . original BMRB . 53260 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53260 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40698646 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural investigations connect the disordered N-terminal extension of HypB to the activities of HypB and SlyD in E. coli ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 34 _Citation.Journal_issue 8 _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 e70231 _Citation.Page_last e70231 _Citation.Year 2025 _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 Wayne Law W. H. . . 53260 1 2 Dmitry Pichugin D. . . . 53260 1 3 Ranjith Muhandiram R. . . . 53260 1 4 Deborah Zamble D. B. . . 53260 1 5 Voula Kanelis V. . . . 53260 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53260 _Assembly.ID 1 _Assembly.Name HypB-NTEw _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 yes _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 HypB-NTEw 1 $entity_1 . . yes native yes yes . . . 53260 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53260 _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 ; MCTTCGCGEGNLYIEGDEHN PHSAFRSAPFAPAARPKMKI TGIKAPEFTPSQTEEGDLHY GHGEAGTHAPGMSQRRW ; _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 77 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation ; A Trp residue is included at the end of the sequence as a spectroscopic handle for protein concentration measurements. Thy HypB-NTEw protein also starts at Cys2, as the initiator Met needs to be cleaved in order for Ni(II) binding to occur. ; _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . MET . 53260 1 2 . CYS . 53260 1 3 . THR . 53260 1 4 . THR . 53260 1 5 . CYS . 53260 1 6 . GLY . 53260 1 7 . CYS . 53260 1 8 . GLY . 53260 1 9 . GLU . 53260 1 10 . GLY . 53260 1 11 . ASN . 53260 1 12 . LEU . 53260 1 13 . TYR . 53260 1 14 . ILE . 53260 1 15 . GLU . 53260 1 16 . GLY . 53260 1 17 . ASP . 53260 1 18 . GLU . 53260 1 19 . HIS . 53260 1 20 . ASN . 53260 1 21 . PRO . 53260 1 22 . HIS . 53260 1 23 . SER . 53260 1 24 . ALA . 53260 1 25 . PHE . 53260 1 26 . ARG . 53260 1 27 . SER . 53260 1 28 . ALA . 53260 1 29 . PRO . 53260 1 30 . PHE . 53260 1 31 . ALA . 53260 1 32 . PRO . 53260 1 33 . ALA . 53260 1 34 . ALA . 53260 1 35 . ARG . 53260 1 36 . PRO . 53260 1 37 . LYS . 53260 1 38 . MET . 53260 1 39 . LYS . 53260 1 40 . ILE . 53260 1 41 . THR . 53260 1 42 . GLY . 53260 1 43 . ILE . 53260 1 44 . LYS . 53260 1 45 . ALA . 53260 1 46 . PRO . 53260 1 47 . GLU . 53260 1 48 . PHE . 53260 1 49 . THR . 53260 1 50 . PRO . 53260 1 51 . SER . 53260 1 52 . GLN . 53260 1 53 . THR . 53260 1 54 . GLU . 53260 1 55 . GLU . 53260 1 56 . GLY . 53260 1 57 . ASP . 53260 1 58 . LEU . 53260 1 59 . HIS . 53260 1 60 . TYR . 53260 1 61 . GLY . 53260 1 62 . HIS . 53260 1 63 . GLY . 53260 1 64 . GLU . 53260 1 65 . ALA . 53260 1 66 . GLY . 53260 1 67 . THR . 53260 1 68 . HIS . 53260 1 69 . ALA . 53260 1 70 . PRO . 53260 1 71 . GLY . 53260 1 72 . MET . 53260 1 73 . SER . 53260 1 74 . GLN . 53260 1 75 . ARG . 53260 1 76 . ARG . 53260 1 77 . TRP . 53260 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 . MET 1 1 53260 1 . CYS 2 2 53260 1 . THR 3 3 53260 1 . THR 4 4 53260 1 . CYS 5 5 53260 1 . GLY 6 6 53260 1 . CYS 7 7 53260 1 . GLY 8 8 53260 1 . GLU 9 9 53260 1 . GLY 10 10 53260 1 . ASN 11 11 53260 1 . LEU 12 12 53260 1 . TYR 13 13 53260 1 . ILE 14 14 53260 1 . GLU 15 15 53260 1 . GLY 16 16 53260 1 . ASP 17 17 53260 1 . GLU 18 18 53260 1 . HIS 19 19 53260 1 . ASN 20 20 53260 1 . PRO 21 21 53260 1 . HIS 22 22 53260 1 . SER 23 23 53260 1 . ALA 24 24 53260 1 . PHE 25 25 53260 1 . ARG 26 26 53260 1 . SER 27 27 53260 1 . ALA 28 28 53260 1 . PRO 29 29 53260 1 . PHE 30 30 53260 1 . ALA 31 31 53260 1 . PRO 32 32 53260 1 . ALA 33 33 53260 1 . ALA 34 34 53260 1 . ARG 35 35 53260 1 . PRO 36 36 53260 1 . LYS 37 37 53260 1 . MET 38 38 53260 1 . LYS 39 39 53260 1 . ILE 40 40 53260 1 . THR 41 41 53260 1 . GLY 42 42 53260 1 . ILE 43 43 53260 1 . LYS 44 44 53260 1 . ALA 45 45 53260 1 . PRO 46 46 53260 1 . GLU 47 47 53260 1 . PHE 48 48 53260 1 . THR 49 49 53260 1 . PRO 50 50 53260 1 . SER 51 51 53260 1 . GLN 52 52 53260 1 . THR 53 53 53260 1 . GLU 54 54 53260 1 . GLU 55 55 53260 1 . GLY 56 56 53260 1 . ASP 57 57 53260 1 . LEU 58 58 53260 1 . HIS 59 59 53260 1 . TYR 60 60 53260 1 . GLY 61 61 53260 1 . HIS 62 62 53260 1 . GLY 63 63 53260 1 . GLU 64 64 53260 1 . ALA 65 65 53260 1 . GLY 66 66 53260 1 . THR 67 67 53260 1 . HIS 68 68 53260 1 . ALA 69 69 53260 1 . PRO 70 70 53260 1 . GLY 71 71 53260 1 . MET 72 72 53260 1 . SER 73 73 53260 1 . GLN 74 74 53260 1 . ARG 75 75 53260 1 . ARG 76 76 53260 1 . TRP 77 77 53260 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 53260 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 53260 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 53260 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET-His6-SUMO-NTE . . . 53260 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53260 _Sample.ID 1 _Sample.Name 15N/13C-HypB-NTEw _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HypB-NTEw '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 470 . . uM . . . . 53260 1 2 '4-(2-hydroxyethyl)piperazine-1-ethanesulfonic acid[HEPES]' 'natural abundance' . . . . . . 25 . . mM . . . . 53260 1 3 NaCl 'natural abundance' . . . . . . 200 . . mM . . . . 53260 1 4 glycerol 'natural abundance' . . . . . . 2.5 . . % . . . . 53260 1 5 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 53260 1 6 benzamidine 'natural abundance' . . . . . . 500 . . uM . . . . 53260 1 7 '6-aminocaproic acid' 'natural abundance' . . . . . . 500 . . uM . . . . 53260 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 53260 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'HypB buffer pH7.2' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 105 . mM 53260 1 pH 7.2 . pH 53260 1 temperature 277 . K 53260 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53260 _Software.ID 1 _Software.Type . _Software.Name VNMRj _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53260 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53260 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53260 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53260 _Software.ID 3 _Software.Type . _Software.Name NMRViewJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53260 3 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 53260 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name VNMRS _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 53260 _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 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53260 1 2 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53260 1 3 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53260 1 4 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53260 1 5 '3D HNCACO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53260 1 6 '3D CCC-TOCSY-NNH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53260 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 53260 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chemical shift reference' _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 . . . . . 53260 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 53260 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53260 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 53260 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name HypB-NTEw-Assignments _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 1 '2D 1H-15N HSQC' . . . 53260 1 2 '3D CBCA(CO)NH' . . . 53260 1 3 '3D HNCACB' . . . 53260 1 4 '3D HNCO' . . . 53260 1 5 '3D HNCACO' . . . 53260 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 3 $software_3 . . 53260 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 3 3 THR C C 13 174.853 0.3 . 1 . . . . . 3 THR C . 53260 1 2 . 1 . 1 3 3 THR CA C 13 62.037 0.3 . 1 . . . . . 3 THR CA . 53260 1 3 . 1 . 1 3 3 THR CB C 13 69.731 0.3 . 1 . . . . . 3 THR CB . 53260 1 4 . 1 . 1 4 4 THR H H 1 8.462 0.02 . 1 . . . . . 4 THR HN . 53260 1 5 . 1 . 1 4 4 THR CA C 13 61.908 0.3 . 1 . . . . . 4 THR CA . 53260 1 6 . 1 . 1 4 4 THR CB C 13 69.598 0.3 . 1 . . . . . 4 THR CB . 53260 1 7 . 1 . 1 4 4 THR N N 15 117.045 0.3 . 1 . . . . . 4 THR N . 53260 1 8 . 1 . 1 5 5 CYS C C 13 175.226 0.3 . 1 . . . . . 5 CYS C . 53260 1 9 . 1 . 1 5 5 CYS CA C 13 58.645 0.3 . 1 . . . . . 5 CYS CA . 53260 1 10 . 1 . 1 5 5 CYS CB C 13 28.254 0.3 . 1 . . . . . 5 CYS CB . 53260 1 11 . 1 . 1 6 6 GLY H H 1 8.648 0.02 . 1 . . . . . 6 GLY HN . 53260 1 12 . 1 . 1 6 6 GLY C C 13 174.124 0.3 . 1 . . . . . 6 GLY C . 53260 1 13 . 1 . 1 6 6 GLY CA C 13 45.387 0.3 . 1 . . . . . 6 GLY CA . 53260 1 14 . 1 . 1 6 6 GLY N N 15 111.848 0.3 . 1 . . . . . 6 GLY N . 53260 1 15 . 1 . 1 7 7 CYS H H 1 8.452 0.02 . 1 . . . . . 7 CYS HN . 53260 1 16 . 1 . 1 7 7 CYS C C 13 175.226 0.3 . 1 . . . . . 7 CYS C . 53260 1 17 . 1 . 1 7 7 CYS CA C 13 58.645 0.3 . 1 . . . . . 7 CYS CA . 53260 1 18 . 1 . 1 7 7 CYS CB C 13 28.254 0.3 . 1 . . . . . 7 CYS CB . 53260 1 19 . 1 . 1 7 7 CYS N N 15 118.922 0.3 . 1 . . . . . 7 CYS N . 53260 1 20 . 1 . 1 8 8 GLY H H 1 8.648 0.02 . 1 . . . . . 8 GLY HN . 53260 1 21 . 1 . 1 8 8 GLY C C 13 174.145 0.3 . 1 . . . . . 8 GLY C . 53260 1 22 . 1 . 1 8 8 GLY CA C 13 45.332 0.3 . 1 . . . . . 8 GLY CA . 53260 1 23 . 1 . 1 8 8 GLY N N 15 111.848 0.3 . 1 . . . . . 8 GLY N . 53260 1 24 . 1 . 1 9 9 GLU H H 1 8.462 0.02 . 1 . . . . . 9 GLU HN . 53260 1 25 . 1 . 1 9 9 GLU C C 13 177.092 0.3 . 1 . . . . . 9 GLU C . 53260 1 26 . 1 . 1 9 9 GLU CA C 13 56.755 0.3 . 1 . . . . . 9 GLU CA . 53260 1 27 . 1 . 1 9 9 GLU CB C 13 30.264 0.3 . 1 . . . . . 9 GLU CB . 53260 1 28 . 1 . 1 9 9 GLU N N 15 120.769 0.3 . 1 . . . . . 9 GLU N . 53260 1 29 . 1 . 1 10 10 GLY H H 1 8.591 0.02 . 1 . . . . . 10 GLY HN . 53260 1 30 . 1 . 1 10 10 GLY C C 13 173.918 0.3 . 1 . . . . . 10 GLY C . 53260 1 31 . 1 . 1 10 10 GLY CA C 13 45.387 0.3 . 1 . . . . . 10 GLY CA . 53260 1 32 . 1 . 1 10 10 GLY N N 15 109.909 0.3 . 1 . . . . . 10 GLY N . 53260 1 33 . 1 . 1 11 11 ASN H H 1 8.327 0.02 . 1 . . . . . 11 ASN HN . 53260 1 34 . 1 . 1 11 11 ASN C C 13 174.969 0.3 . 1 . . . . . 11 ASN C . 53260 1 35 . 1 . 1 11 11 ASN CA C 13 53.209 0.3 . 1 . . . . . 11 ASN CA . 53260 1 36 . 1 . 1 11 11 ASN CB C 13 38.952 0.3 . 1 . . . . . 11 ASN CB . 53260 1 37 . 1 . 1 11 11 ASN N N 15 118.575 0.3 . 1 . . . . . 11 ASN N . 53260 1 38 . 1 . 1 12 12 LEU H H 1 8.238 0.02 . 1 . . . . . 12 LEU HN . 53260 1 39 . 1 . 1 12 12 LEU C C 13 176.715 0.3 . 1 . . . . . 12 LEU C . 53260 1 40 . 1 . 1 12 12 LEU CA C 13 55.209 0.3 . 1 . . . . . 12 LEU CA . 53260 1 41 . 1 . 1 12 12 LEU CB C 13 42.407 0.3 . 1 . . . . . 12 LEU CB . 53260 1 42 . 1 . 1 12 12 LEU N N 15 122.343 0.3 . 1 . . . . . 12 LEU N . 53260 1 43 . 1 . 1 13 13 TYR H H 1 8.27 0.02 . 1 . . . . . 13 TYR HN . 53260 1 44 . 1 . 1 13 13 TYR C C 13 175.173 0.3 . 1 . . . . . 13 TYR C . 53260 1 45 . 1 . 1 13 13 TYR CA C 13 57.837 0.3 . 1 . . . . . 13 TYR CA . 53260 1 46 . 1 . 1 13 13 TYR CB C 13 38.776 0.3 . 1 . . . . . 13 TYR CB . 53260 1 47 . 1 . 1 13 13 TYR N N 15 121.647 0.3 . 1 . . . . . 13 TYR N . 53260 1 48 . 1 . 1 14 14 ILE H H 1 8.108 0.02 . 1 . . . . . 14 ILE HN . 53260 1 49 . 1 . 1 14 14 ILE C C 13 175.541 0.3 . 1 . . . . . 14 ILE C . 53260 1 50 . 1 . 1 14 14 ILE CA C 13 60.404 0.3 . 1 . . . . . 14 ILE CA . 53260 1 51 . 1 . 1 14 14 ILE CB C 13 39.024 0.3 . 1 . . . . . 14 ILE CB . 53260 1 52 . 1 . 1 14 14 ILE N N 15 124.958 0.3 . 1 . . . . . 14 ILE N . 53260 1 53 . 1 . 1 15 15 GLU H H 1 8.522 0.02 . 1 . . . . . 15 GLU HN . 53260 1 54 . 1 . 1 15 15 GLU C C 13 176.907 0.3 . 1 . . . . . 15 GLU C . 53260 1 55 . 1 . 1 15 15 GLU CA C 13 57.072 0.3 . 1 . . . . . 15 GLU CA . 53260 1 56 . 1 . 1 15 15 GLU CB C 13 30.109 0.3 . 1 . . . . . 15 GLU CB . 53260 1 57 . 1 . 1 15 15 GLU N N 15 125.859 0.3 . 1 . . . . . 15 GLU N . 53260 1 58 . 1 . 1 16 16 GLY H H 1 8.556 0.02 . 1 . . . . . 16 GLY HN . 53260 1 59 . 1 . 1 16 16 GLY C C 13 174.018 0.3 . 1 . . . . . 16 GLY C . 53260 1 60 . 1 . 1 16 16 GLY CA C 13 45.256 0.3 . 1 . . . . . 16 GLY CA . 53260 1 61 . 1 . 1 16 16 GLY N N 15 111.533 0.3 . 1 . . . . . 16 GLY N . 53260 1 62 . 1 . 1 17 17 ASP H H 1 8.27 0.02 . 1 . . . . . 17 ASP HN . 53260 1 63 . 1 . 1 17 17 ASP C C 13 176.833 0.3 . 1 . . . . . 17 ASP C . 53260 1 64 . 1 . 1 17 17 ASP CA C 13 54.4 0.3 . 1 . . . . . 17 ASP CA . 53260 1 65 . 1 . 1 17 17 ASP CB C 13 41.476 0.3 . 1 . . . . . 17 ASP CB . 53260 1 66 . 1 . 1 17 17 ASP N N 15 120.945 0.3 . 1 . . . . . 17 ASP N . 53260 1 67 . 1 . 1 18 18 GLU H H 1 8.766 0.02 . 1 . . . . . 18 GLU HN . 53260 1 68 . 1 . 1 18 18 GLU C C 13 176.425 0.3 . 1 . . . . . 18 GLU C . 53260 1 69 . 1 . 1 18 18 GLU CA C 13 57.286 0.3 . 1 . . . . . 18 GLU CA . 53260 1 70 . 1 . 1 18 18 GLU CB C 13 29.669 0.3 . 1 . . . . . 18 GLU CB . 53260 1 71 . 1 . 1 18 18 GLU N N 15 121.389 0.3 . 1 . . . . . 18 GLU N . 53260 1 72 . 1 . 1 19 19 HIS H H 1 8.395 0.02 . 1 . . . . . 19 HIS HN . 53260 1 73 . 1 . 1 19 19 HIS C C 13 174.646 0.3 . 1 . . . . . 19 HIS C . 53260 1 74 . 1 . 1 19 19 HIS CA C 13 56.112 0.3 . 1 . . . . . 19 HIS CA . 53260 1 75 . 1 . 1 19 19 HIS CB C 13 30.224 0.3 . 1 . . . . . 19 HIS CB . 53260 1 76 . 1 . 1 19 19 HIS N N 15 119.287 0.3 . 1 . . . . . 19 HIS N . 53260 1 77 . 1 . 1 20 20 ASN H H 1 8.195 0.02 . 1 . . . . . 20 ASN HN . 53260 1 78 . 1 . 1 20 20 ASN C C 13 173.472 0.3 . 1 . . . . . 20 ASN C . 53260 1 79 . 1 . 1 20 20 ASN CA C 13 50.929 0.3 . 1 . . . . . 20 ASN CA . 53260 1 80 . 1 . 1 20 20 ASN CB C 13 39.045 0.3 . 1 . . . . . 20 ASN CB . 53260 1 81 . 1 . 1 20 20 ASN N N 15 120.88 0.3 . 1 . . . . . 20 ASN N . 53260 1 82 . 1 . 1 21 21 PRO C C 13 176.971 0.3 . 1 . . . . . 21 PRO C . 53260 1 83 . 1 . 1 21 21 PRO CA C 13 63.717 0.3 . 1 . . . . . 21 PRO CA . 53260 1 84 . 1 . 1 21 21 PRO CB C 13 32.079 0.3 . 1 . . . . . 21 PRO CB . 53260 1 85 . 1 . 1 22 22 HIS H H 1 8.327 0.02 . 1 . . . . . 22 HIS HN . 53260 1 86 . 1 . 1 22 22 HIS C C 13 175.7 0.3 . 1 . . . . . 22 HIS C . 53260 1 87 . 1 . 1 22 22 HIS CA C 13 56.167 0.3 . 1 . . . . . 22 HIS CA . 53260 1 88 . 1 . 1 22 22 HIS CB C 13 30.247 0.3 . 1 . . . . . 22 HIS CB . 53260 1 89 . 1 . 1 22 22 HIS N N 15 118.398 0.3 . 1 . . . . . 22 HIS N . 53260 1 90 . 1 . 1 23 23 SER H H 1 8.007 0.02 . 1 . . . . . 23 SER HN . 53260 1 91 . 1 . 1 23 23 SER C C 13 174.492 0.3 . 1 . . . . . 23 SER C . 53260 1 92 . 1 . 1 23 23 SER CA C 13 58.591 0.3 . 1 . . . . . 23 SER CA . 53260 1 93 . 1 . 1 23 23 SER CB C 13 63.823 0.3 . 1 . . . . . 23 SER CB . 53260 1 94 . 1 . 1 23 23 SER N N 15 116.325 0.3 . 1 . . . . . 23 SER N . 53260 1 95 . 1 . 1 24 24 ALA H H 1 8.472 0.02 . 1 . . . . . 24 ALA HN . 53260 1 96 . 1 . 1 24 24 ALA C C 13 177.515 0.3 . 1 . . . . . 24 ALA C . 53260 1 97 . 1 . 1 24 24 ALA CA C 13 52.818 0.3 . 1 . . . . . 24 ALA CA . 53260 1 98 . 1 . 1 24 24 ALA CB C 13 19.034 0.3 . 1 . . . . . 24 ALA CB . 53260 1 99 . 1 . 1 24 24 ALA N N 15 126.035 0.3 . 1 . . . . . 24 ALA N . 53260 1 100 . 1 . 1 25 25 PHE H H 1 8.171 0.02 . 1 . . . . . 25 PHE HN . 53260 1 101 . 1 . 1 25 25 PHE C C 13 175.645 0.3 . 1 . . . . . 25 PHE C . 53260 1 102 . 1 . 1 25 25 PHE CA C 13 57.917 0.3 . 1 . . . . . 25 PHE CA . 53260 1 103 . 1 . 1 25 25 PHE CB C 13 39.413 0.3 . 1 . . . . . 25 PHE CB . 53260 1 104 . 1 . 1 25 25 PHE N N 15 118.761 0.3 . 1 . . . . . 25 PHE N . 53260 1 105 . 1 . 1 26 26 ARG H H 1 8.109 0.02 . 1 . . . . . 26 ARG HN . 53260 1 106 . 1 . 1 26 26 ARG C C 13 175.75 0.3 . 1 . . . . . 26 ARG C . 53260 1 107 . 1 . 1 26 26 ARG CA C 13 55.81 0.3 . 1 . . . . . 26 ARG CA . 53260 1 108 . 1 . 1 26 26 ARG CB C 13 31.057 0.3 . 1 . . . . . 26 ARG CB . 53260 1 109 . 1 . 1 26 26 ARG N N 15 122.628 0.3 . 1 . . . . . 26 ARG N . 53260 1 110 . 1 . 1 27 27 SER H H 1 8.331 0.02 . 1 . . . . . 27 SER HN . 53260 1 111 . 1 . 1 27 27 SER C C 13 173.689 0.3 . 1 . . . . . 27 SER C . 53260 1 112 . 1 . 1 27 27 SER CA C 13 58.241 0.3 . 1 . . . . . 27 SER CA . 53260 1 113 . 1 . 1 27 27 SER CB C 13 63.882 0.3 . 1 . . . . . 27 SER CB . 53260 1 114 . 1 . 1 27 27 SER N N 15 117.092 0.3 . 1 . . . . . 27 SER N . 53260 1 115 . 1 . 1 28 28 ALA H H 1 8.331 0.02 . 1 . . . . . 28 ALA HN . 53260 1 116 . 1 . 1 28 28 ALA C C 13 175.358 0.3 . 1 . . . . . 28 ALA C . 53260 1 117 . 1 . 1 28 28 ALA CA C 13 50.605 0.3 . 1 . . . . . 28 ALA CA . 53260 1 118 . 1 . 1 28 28 ALA CB C 13 18.354 0.3 . 1 . . . . . 28 ALA CB . 53260 1 119 . 1 . 1 28 28 ALA N N 15 126.961 0.3 . 1 . . . . . 28 ALA N . 53260 1 120 . 1 . 1 29 29 PRO C C 13 176.524 0.3 . 1 . . . . . 29 PRO C . 53260 1 121 . 1 . 1 29 29 PRO CA C 13 63.11 0.3 . 1 . . . . . 29 PRO CA . 53260 1 122 . 1 . 1 29 29 PRO CB C 13 31.978 0.3 . 1 . . . . . 29 PRO CB . 53260 1 123 . 1 . 1 30 30 PHE H H 1 8.306 0.02 . 1 . . . . . 30 PHE HN . 53260 1 124 . 1 . 1 30 30 PHE C C 13 174.936 0.3 . 1 . . . . . 30 PHE C . 53260 1 125 . 1 . 1 30 30 PHE CA C 13 57.514 0.3 . 1 . . . . . 30 PHE CA . 53260 1 126 . 1 . 1 30 30 PHE CB C 13 39.472 0.3 . 1 . . . . . 30 PHE CB . 53260 1 127 . 1 . 1 30 30 PHE N N 15 120.229 0.3 . 1 . . . . . 30 PHE N . 53260 1 128 . 1 . 1 31 31 ALA H H 1 8.181 0.02 . 1 . . . . . 31 ALA HN . 53260 1 129 . 1 . 1 31 31 ALA C C 13 174.697 0.3 . 1 . . . . . 31 ALA C . 53260 1 130 . 1 . 1 31 31 ALA CA C 13 50.088 0.3 . 1 . . . . . 31 ALA CA . 53260 1 131 . 1 . 1 31 31 ALA CB C 13 18.702 0.3 . 1 . . . . . 31 ALA CB . 53260 1 132 . 1 . 1 31 31 ALA N N 15 127.751 0.3 . 1 . . . . . 31 ALA N . 53260 1 133 . 1 . 1 32 32 PRO C C 13 176.685 0.3 . 1 . . . . . 32 PRO C . 53260 1 134 . 1 . 1 32 32 PRO CA C 13 62.945 0.3 . 1 . . . . . 32 PRO CA . 53260 1 135 . 1 . 1 32 32 PRO CB C 13 32.032 0.3 . 1 . . . . . 32 PRO CB . 53260 1 136 . 1 . 1 33 33 ALA H H 1 8.455 0.02 . 1 . . . . . 33 ALA HN . 53260 1 137 . 1 . 1 33 33 ALA C C 13 177.498 0.3 . 1 . . . . . 33 ALA C . 53260 1 138 . 1 . 1 33 33 ALA CA C 13 52.323 0.3 . 1 . . . . . 33 ALA CA . 53260 1 139 . 1 . 1 33 33 ALA CB C 13 19.202 0.3 . 1 . . . . . 33 ALA CB . 53260 1 140 . 1 . 1 33 33 ALA N N 15 124.075 0.3 . 1 . . . . . 33 ALA N . 53260 1 141 . 1 . 1 34 34 ALA H H 1 8.355 0.02 . 1 . . . . . 34 ALA HN . 53260 1 142 . 1 . 1 34 34 ALA C C 13 177.463 0.3 . 1 . . . . . 34 ALA C . 53260 1 143 . 1 . 1 34 34 ALA CA C 13 52.14 0.3 . 1 . . . . . 34 ALA CA . 53260 1 144 . 1 . 1 34 34 ALA CB C 13 19.317 0.3 . 1 . . . . . 34 ALA CB . 53260 1 145 . 1 . 1 34 34 ALA N N 15 123.608 0.3 . 1 . . . . . 34 ALA N . 53260 1 146 . 1 . 1 35 35 ARG H H 1 8.381 0.02 . 1 . . . . . 35 ARG HN . 53260 1 147 . 1 . 1 35 35 ARG C C 13 174.228 0.3 . 1 . . . . . 35 ARG C . 53260 1 148 . 1 . 1 35 35 ARG CA C 13 53.89 0.3 . 1 . . . . . 35 ARG CA . 53260 1 149 . 1 . 1 35 35 ARG CB C 13 30.272 0.3 . 1 . . . . . 35 ARG CB . 53260 1 150 . 1 . 1 35 35 ARG N N 15 121.927 0.3 . 1 . . . . . 35 ARG N . 53260 1 151 . 1 . 1 36 36 PRO C C 13 176.71 0.3 . 1 . . . . . 36 PRO C . 53260 1 152 . 1 . 1 36 36 PRO CA C 13 62.921 0.3 . 1 . . . . . 36 PRO CA . 53260 1 153 . 1 . 1 36 36 PRO CB C 13 32.282 0.3 . 1 . . . . . 36 PRO CB . 53260 1 154 . 1 . 1 37 37 LYS H H 1 8.556 0.02 . 1 . . . . . 37 LYS HN . 53260 1 155 . 1 . 1 37 37 LYS C C 13 176.687 0.3 . 1 . . . . . 37 LYS C . 53260 1 156 . 1 . 1 37 37 LYS CA C 13 56.316 0.3 . 1 . . . . . 37 LYS CA . 53260 1 157 . 1 . 1 37 37 LYS CB C 13 32.969 0.3 . 1 . . . . . 37 LYS CB . 53260 1 158 . 1 . 1 37 37 LYS N N 15 122.032 0.3 . 1 . . . . . 37 LYS N . 53260 1 159 . 1 . 1 38 38 MET H H 1 8.449 0.02 . 1 . . . . . 38 MET HN . 53260 1 160 . 1 . 1 38 38 MET C C 13 175.913 0.3 . 1 . . . . . 38 MET C . 53260 1 161 . 1 . 1 38 38 MET CA C 13 55.281 0.3 . 1 . . . . . 38 MET CA . 53260 1 162 . 1 . 1 38 38 MET CB C 13 33.175 0.3 . 1 . . . . . 38 MET CB . 53260 1 163 . 1 . 1 38 38 MET N N 15 122.299 0.3 . 1 . . . . . 38 MET N . 53260 1 164 . 1 . 1 39 39 LYS H H 1 8.508 0.02 . 1 . . . . . 39 LYS HN . 53260 1 165 . 1 . 1 39 39 LYS C C 13 176.324 0.3 . 1 . . . . . 39 LYS C . 53260 1 166 . 1 . 1 39 39 LYS CA C 13 56.314 0.3 . 1 . . . . . 39 LYS CA . 53260 1 167 . 1 . 1 39 39 LYS CB C 13 33.158 0.3 . 1 . . . . . 39 LYS CB . 53260 1 168 . 1 . 1 39 39 LYS N N 15 124.026 0.3 . 1 . . . . . 39 LYS N . 53260 1 169 . 1 . 1 40 40 ILE H H 1 8.444 0.02 . 1 . . . . . 40 ILE HN . 53260 1 170 . 1 . 1 40 40 ILE C C 13 176.46 0.3 . 1 . . . . . 40 ILE C . 53260 1 171 . 1 . 1 40 40 ILE CA C 13 60.942 0.3 . 1 . . . . . 40 ILE CA . 53260 1 172 . 1 . 1 40 40 ILE CB C 13 38.592 0.3 . 1 . . . . . 40 ILE CB . 53260 1 173 . 1 . 1 40 40 ILE N N 15 123.728 0.3 . 1 . . . . . 40 ILE N . 53260 1 174 . 1 . 1 41 41 THR H H 1 8.367 0.02 . 1 . . . . . 41 THR HN . 53260 1 175 . 1 . 1 41 41 THR C C 13 174.851 0.3 . 1 . . . . . 41 THR C . 53260 1 176 . 1 . 1 41 41 THR CA C 13 61.867 0.3 . 1 . . . . . 41 THR CA . 53260 1 177 . 1 . 1 41 41 THR CB C 13 69.926 0.3 . 1 . . . . . 41 THR CB . 53260 1 178 . 1 . 1 41 41 THR N N 15 118.961 0.3 . 1 . . . . . 41 THR N . 53260 1 179 . 1 . 1 42 42 GLY H H 1 8.484 0.02 . 1 . . . . . 42 GLY HN . 53260 1 180 . 1 . 1 42 42 GLY C C 13 173.81 0.3 . 1 . . . . . 42 GLY C . 53260 1 181 . 1 . 1 42 42 GLY CA C 13 45.178 0.3 . 1 . . . . . 42 GLY CA . 53260 1 182 . 1 . 1 42 42 GLY N N 15 111.449 0.3 . 1 . . . . . 42 GLY N . 53260 1 183 . 1 . 1 43 43 ILE H H 1 8.08 0.02 . 1 . . . . . 43 ILE HN . 53260 1 184 . 1 . 1 43 43 ILE C C 13 176.219 0.3 . 1 . . . . . 43 ILE C . 53260 1 185 . 1 . 1 43 43 ILE CA C 13 60.951 0.3 . 1 . . . . . 43 ILE CA . 53260 1 186 . 1 . 1 43 43 ILE CB C 13 38.822 0.3 . 1 . . . . . 43 ILE CB . 53260 1 187 . 1 . 1 43 43 ILE N N 15 120.383 0.3 . 1 . . . . . 43 ILE N . 53260 1 188 . 1 . 1 44 44 LYS H H 1 8.519 0.02 . 1 . . . . . 44 LYS HN . 53260 1 189 . 1 . 1 44 44 LYS C C 13 175.688 0.3 . 1 . . . . . 44 LYS C . 53260 1 190 . 1 . 1 44 44 LYS CA C 13 55.807 0.3 . 1 . . . . . 44 LYS CA . 53260 1 191 . 1 . 1 44 44 LYS CB C 13 33.177 0.3 . 1 . . . . . 44 LYS CB . 53260 1 192 . 1 . 1 44 44 LYS N N 15 126.744 0.3 . 1 . . . . . 44 LYS N . 53260 1 193 . 1 . 1 45 45 ALA H H 1 8.498 0.02 . 1 . . . . . 45 ALA HN . 53260 1 194 . 1 . 1 45 45 ALA C C 13 175.523 0.3 . 1 . . . . . 45 ALA C . 53260 1 195 . 1 . 1 45 45 ALA CA C 13 50.599 0.3 . 1 . . . . . 45 ALA CA . 53260 1 196 . 1 . 1 45 45 ALA CB C 13 18.081 0.3 . 1 . . . . . 45 ALA CB . 53260 1 197 . 1 . 1 45 45 ALA N N 15 127.987 0.3 . 1 . . . . . 45 ALA N . 53260 1 198 . 1 . 1 46 46 PRO C C 13 176.808 0.3 . 1 . . . . . 46 PRO C . 53260 1 199 . 1 . 1 46 46 PRO CA C 13 63.108 0.3 . 1 . . . . . 46 PRO CA . 53260 1 200 . 1 . 1 46 46 PRO CB C 13 32.06 0.3 . 1 . . . . . 46 PRO CB . 53260 1 201 . 1 . 1 47 47 GLU H H 1 8.593 0.02 . 1 . . . . . 47 GLU HN . 53260 1 202 . 1 . 1 47 47 GLU C C 13 176.013 0.3 . 1 . . . . . 47 GLU C . 53260 1 203 . 1 . 1 47 47 GLU CA C 13 56.532 0.3 . 1 . . . . . 47 GLU CA . 53260 1 204 . 1 . 1 47 47 GLU CB C 13 30.423 0.3 . 1 . . . . . 47 GLU CB . 53260 1 205 . 1 . 1 47 47 GLU N N 15 121.102 0.3 . 1 . . . . . 47 GLU N . 53260 1 206 . 1 . 1 48 48 PHE H H 1 8.354 0.02 . 1 . . . . . 48 PHE HN . 53260 1 207 . 1 . 1 48 48 PHE C C 13 175.266 0.3 . 1 . . . . . 48 PHE C . 53260 1 208 . 1 . 1 48 48 PHE CA C 13 57.527 0.3 . 1 . . . . . 48 PHE CA . 53260 1 209 . 1 . 1 48 48 PHE CB C 13 39.949 0.3 . 1 . . . . . 48 PHE CB . 53260 1 210 . 1 . 1 48 48 PHE N N 15 121.422 0.3 . 1 . . . . . 48 PHE N . 53260 1 211 . 1 . 1 49 49 THR H H 1 8.23 0.02 . 1 . . . . . 49 THR HN . 53260 1 212 . 1 . 1 49 49 THR C C 13 180.062 0.3 . 1 . . . . . 49 THR C . 53260 1 213 . 1 . 1 49 49 THR CA C 13 59.338 0.3 . 1 . . . . . 49 THR CA . 53260 1 214 . 1 . 1 49 49 THR CB C 13 69.827 0.3 . 1 . . . . . 49 THR CB . 53260 1 215 . 1 . 1 49 49 THR N N 15 120.313 0.3 . 1 . . . . . 49 THR N . 53260 1 216 . 1 . 1 50 50 PRO C C 13 176.907 0.3 . 1 . . . . . 50 PRO C . 53260 1 217 . 1 . 1 50 50 PRO CA C 13 63.2 0.3 . 1 . . . . . 50 PRO CA . 53260 1 218 . 1 . 1 50 50 PRO CB C 13 32.244 0.3 . 1 . . . . . 50 PRO CB . 53260 1 219 . 1 . 1 51 51 SER H H 1 8.566 0.02 . 1 . . . . . 51 SER HN . 53260 1 220 . 1 . 1 51 51 SER C C 13 174.685 0.3 . 1 . . . . . 51 SER C . 53260 1 221 . 1 . 1 51 51 SER CA C 13 58.481 0.3 . 1 . . . . . 51 SER CA . 53260 1 222 . 1 . 1 51 51 SER CB C 13 63.691 0.3 . 1 . . . . . 51 SER CB . 53260 1 223 . 1 . 1 51 51 SER N N 15 116.414 0.3 . 1 . . . . . 51 SER N . 53260 1 224 . 1 . 1 52 52 GLN H H 1 8.567 0.02 . 1 . . . . . 52 GLN HN . 53260 1 225 . 1 . 1 52 52 GLN C C 13 176.172 0.3 . 1 . . . . . 52 GLN C . 53260 1 226 . 1 . 1 52 52 GLN CA C 13 55.962 0.3 . 1 . . . . . 52 GLN CA . 53260 1 227 . 1 . 1 52 52 GLN CB C 13 29.599 0.3 . 1 . . . . . 52 GLN CB . 53260 1 228 . 1 . 1 52 52 GLN N N 15 122.483 0.3 . 1 . . . . . 52 GLN N . 53260 1 229 . 1 . 1 53 53 THR H H 1 8.312 0.02 . 1 . . . . . 53 THR HN . 53260 1 230 . 1 . 1 53 53 THR C C 13 174.615 0.3 . 1 . . . . . 53 THR C . 53260 1 231 . 1 . 1 53 53 THR CA C 13 61.946 0.3 . 1 . . . . . 53 THR CA . 53260 1 232 . 1 . 1 53 53 THR CB C 13 69.913 0.3 . 1 . . . . . 53 THR CB . 53260 1 233 . 1 . 1 53 53 THR N N 15 115.344 0.3 . 1 . . . . . 53 THR N . 53260 1 234 . 1 . 1 54 54 GLU H H 1 8.589 0.02 . 1 . . . . . 54 GLU HN . 53260 1 235 . 1 . 1 54 54 GLU C C 13 176.613 0.3 . 1 . . . . . 54 GLU C . 53260 1 236 . 1 . 1 54 54 GLU CA C 13 56.625 0.3 . 1 . . . . . 54 GLU CA . 53260 1 237 . 1 . 1 54 54 GLU CB C 13 30.382 0.3 . 1 . . . . . 54 GLU CB . 53260 1 238 . 1 . 1 54 54 GLU N N 15 123.373 0.3 . 1 . . . . . 54 GLU N . 53260 1 239 . 1 . 1 55 55 GLU H H 1 8.573 0.02 . 1 . . . . . 55 GLU HN . 53260 1 240 . 1 . 1 55 55 GLU C C 13 177.126 0.3 . 1 . . . . . 55 GLU C . 53260 1 241 . 1 . 1 55 55 GLU CA C 13 57.1 0.3 . 1 . . . . . 55 GLU CA . 53260 1 242 . 1 . 1 55 55 GLU CB C 13 30.239 0.3 . 1 . . . . . 55 GLU CB . 53260 1 243 . 1 . 1 55 55 GLU N N 15 121.867 0.3 . 1 . . . . . 55 GLU N . 53260 1 244 . 1 . 1 56 56 GLY H H 1 8.455 0.02 . 1 . . . . . 56 GLY HN . 53260 1 245 . 1 . 1 56 56 GLY C C 13 173.859 0.3 . 1 . . . . . 56 GLY C . 53260 1 246 . 1 . 1 56 56 GLY CA C 13 45.3 0.3 . 1 . . . . . 56 GLY CA . 53260 1 247 . 1 . 1 56 56 GLY N N 15 109.727 0.3 . 1 . . . . . 56 GLY N . 53260 1 248 . 1 . 1 57 57 ASP H H 1 8.255 0.02 . 1 . . . . . 57 ASP HN . 53260 1 249 . 1 . 1 57 57 ASP C C 13 176.479 0.3 . 1 . . . . . 57 ASP C . 53260 1 250 . 1 . 1 57 57 ASP CA C 13 54.27 0.3 . 1 . . . . . 57 ASP CA . 53260 1 251 . 1 . 1 57 57 ASP CB C 13 41.265 0.3 . 1 . . . . . 57 ASP CB . 53260 1 252 . 1 . 1 57 57 ASP N N 15 120.376 0.3 . 1 . . . . . 57 ASP N . 53260 1 253 . 1 . 1 58 58 LEU H H 1 8.221 0.02 . 1 . . . . . 58 LEU HN . 53260 1 254 . 1 . 1 58 58 LEU C C 13 177.169 0.3 . 1 . . . . . 58 LEU C . 53260 1 255 . 1 . 1 58 58 LEU CA C 13 55.379 0.3 . 1 . . . . . 58 LEU CA . 53260 1 256 . 1 . 1 58 58 LEU CB C 13 42.034 0.3 . 1 . . . . . 58 LEU CB . 53260 1 257 . 1 . 1 58 58 LEU N N 15 122.308 0.3 . 1 . . . . . 58 LEU N . 53260 1 258 . 1 . 1 59 59 HIS H H 1 8.348 0.02 . 1 . . . . . 59 HIS HN . 53260 1 259 . 1 . 1 59 59 HIS C C 13 174.938 0.3 . 1 . . . . . 59 HIS C . 53260 1 260 . 1 . 1 59 59 HIS CA C 13 55.934 0.3 . 1 . . . . . 59 HIS CA . 53260 1 261 . 1 . 1 59 59 HIS CB C 13 30.18 0.3 . 1 . . . . . 59 HIS CB . 53260 1 262 . 1 . 1 59 59 HIS N N 15 119.06 0.3 . 1 . . . . . 59 HIS N . 53260 1 263 . 1 . 1 60 60 TYR H H 1 8.156 0.02 . 1 . . . . . 60 TYR HN . 53260 1 264 . 1 . 1 60 60 TYR C C 13 176.37 0.3 . 1 . . . . . 60 TYR C . 53260 1 265 . 1 . 1 60 60 TYR CA C 13 58.225 0.3 . 1 . . . . . 60 TYR CA . 53260 1 266 . 1 . 1 60 60 TYR CB C 13 38.713 0.3 . 1 . . . . . 60 TYR CB . 53260 1 267 . 1 . 1 60 60 TYR N N 15 121.253 0.3 . 1 . . . . . 60 TYR N . 53260 1 268 . 1 . 1 61 61 GLY H H 1 8.433 0.02 . 1 . . . . . 61 GLY HN . 53260 1 269 . 1 . 1 61 61 GLY C C 13 173.998 0.3 . 1 . . . . . 61 GLY C . 53260 1 270 . 1 . 1 61 61 GLY CA C 13 45.215 0.3 . 1 . . . . . 61 GLY CA . 53260 1 271 . 1 . 1 61 61 GLY N N 15 110.746 0.3 . 1 . . . . . 61 GLY N . 53260 1 272 . 1 . 1 62 62 HIS H H 1 8.289 0.02 . 1 . . . . . 62 HIS HN . 53260 1 273 . 1 . 1 62 62 HIS C C 13 175.97 0.3 . 1 . . . . . 62 HIS C . 53260 1 274 . 1 . 1 62 62 HIS CA C 13 56.285 0.3 . 1 . . . . . 62 HIS CA . 53260 1 275 . 1 . 1 62 62 HIS CB C 13 30.487 0.3 . 1 . . . . . 62 HIS CB . 53260 1 276 . 1 . 1 62 62 HIS N N 15 119.301 0.3 . 1 . . . . . 62 HIS N . 53260 1 277 . 1 . 1 63 63 GLY H H 1 8.537 0.02 . 1 . . . . . 63 GLY HN . 53260 1 278 . 1 . 1 63 63 GLY C C 13 174.244 0.3 . 1 . . . . . 63 GLY C . 53260 1 279 . 1 . 1 63 63 GLY CA C 13 45.319 0.3 . 1 . . . . . 63 GLY CA . 53260 1 280 . 1 . 1 63 63 GLY N N 15 110.383 0.3 . 1 . . . . . 63 GLY N . 53260 1 281 . 1 . 1 64 64 GLU H H 1 8.488 0.02 . 1 . . . . . 64 GLU HN . 53260 1 282 . 1 . 1 64 64 GLU C C 13 176.581 0.3 . 1 . . . . . 64 GLU C . 53260 1 283 . 1 . 1 64 64 GLU CA C 13 56.544 0.3 . 1 . . . . . 64 GLU CA . 53260 1 284 . 1 . 1 64 64 GLU CB C 13 30.255 0.3 . 1 . . . . . 64 GLU CB . 53260 1 285 . 1 . 1 64 64 GLU N N 15 120.967 0.3 . 1 . . . . . 64 GLU N . 53260 1 286 . 1 . 1 65 65 ALA H H 1 8.551 0.02 . 1 . . . . . 65 ALA HN . 53260 1 287 . 1 . 1 65 65 ALA C C 13 178.362 0.3 . 1 . . . . . 65 ALA C . 53260 1 288 . 1 . 1 65 65 ALA CA C 13 52.942 0.3 . 1 . . . . . 65 ALA CA . 53260 1 289 . 1 . 1 65 65 ALA CB C 13 19.125 0.3 . 1 . . . . . 65 ALA CB . 53260 1 290 . 1 . 1 65 65 ALA N N 15 125.026 0.3 . 1 . . . . . 65 ALA N . 53260 1 291 . 1 . 1 66 66 GLY H H 1 8.425 0.02 . 1 . . . . . 66 GLY HN . 53260 1 292 . 1 . 1 66 66 GLY C C 13 174.4 0.3 . 1 . . . . . 66 GLY C . 53260 1 293 . 1 . 1 66 66 GLY CA C 13 45.332 0.3 . 1 . . . . . 66 GLY CA . 53260 1 294 . 1 . 1 66 66 GLY N N 15 108.013 0.3 . 1 . . . . . 66 GLY N . 53260 1 295 . 1 . 1 67 67 THR H H 1 8.025 0.02 . 1 . . . . . 67 THR HN . 53260 1 296 . 1 . 1 67 67 THR C C 13 174.297 0.3 . 1 . . . . . 67 THR C . 53260 1 297 . 1 . 1 67 67 THR CA C 13 61.997 0.3 . 1 . . . . . 67 THR CA . 53260 1 298 . 1 . 1 67 67 THR CB C 13 69.839 0.3 . 1 . . . . . 67 THR CB . 53260 1 299 . 1 . 1 67 67 THR N N 15 113.205 0.3 . 1 . . . . . 67 THR N . 53260 1 300 . 1 . 1 68 68 HIS H H 1 8.378 0.02 . 1 . . . . . 68 HIS HN . 53260 1 301 . 1 . 1 68 68 HIS C C 13 174.457 0.3 . 1 . . . . . 68 HIS C . 53260 1 302 . 1 . 1 68 68 HIS CA C 13 55.755 0.3 . 1 . . . . . 68 HIS CA . 53260 1 303 . 1 . 1 68 68 HIS CB C 13 30.796 0.3 . 1 . . . . . 68 HIS CB . 53260 1 304 . 1 . 1 68 68 HIS N N 15 121.674 0.3 . 1 . . . . . 68 HIS N . 53260 1 305 . 1 . 1 69 69 ALA H H 1 8.331 0.02 . 1 . . . . . 69 ALA HN . 53260 1 306 . 1 . 1 69 69 ALA C C 13 175.358 0.3 . 1 . . . . . 69 ALA C . 53260 1 307 . 1 . 1 69 69 ALA CA C 13 50.605 0.3 . 1 . . . . . 69 ALA CA . 53260 1 308 . 1 . 1 69 69 ALA CB C 13 18.354 0.3 . 1 . . . . . 69 ALA CB . 53260 1 309 . 1 . 1 69 69 ALA N N 15 126.961 0.3 . 1 . . . . . 69 ALA N . 53260 1 310 . 1 . 1 70 70 PRO C C 13 177.731 0.3 . 1 . . . . . 70 PRO C . 53260 1 311 . 1 . 1 70 70 PRO CA C 13 63.676 0.3 . 1 . . . . . 70 PRO CA . 53260 1 312 . 1 . 1 70 70 PRO CB C 13 31.993 0.3 . 1 . . . . . 70 PRO CB . 53260 1 313 . 1 . 1 71 71 GLY H H 1 8.648 0.02 . 1 . . . . . 71 GLY HN . 53260 1 314 . 1 . 1 71 71 GLY C C 13 174.527 0.3 . 1 . . . . . 71 GLY C . 53260 1 315 . 1 . 1 71 71 GLY CA C 13 45.389 0.3 . 1 . . . . . 71 GLY CA . 53260 1 316 . 1 . 1 71 71 GLY N N 15 109.579 0.3 . 1 . . . . . 71 GLY N . 53260 1 317 . 1 . 1 72 72 MET H H 1 8.195 0.02 . 1 . . . . . 72 MET HN . 53260 1 318 . 1 . 1 72 72 MET C C 13 176.626 0.3 . 1 . . . . . 72 MET C . 53260 1 319 . 1 . 1 72 72 MET CA C 13 55.502 0.3 . 1 . . . . . 72 MET CA . 53260 1 320 . 1 . 1 72 72 MET CB C 13 32.699 0.3 . 1 . . . . . 72 MET CB . 53260 1 321 . 1 . 1 72 72 MET N N 15 119.707 0.3 . 1 . . . . . 72 MET N . 53260 1 322 . 1 . 1 73 73 SER H H 1 8.448 0.02 . 1 . . . . . 73 SER HN . 53260 1 323 . 1 . 1 73 73 SER C C 13 174.487 0.3 . 1 . . . . . 73 SER C . 53260 1 324 . 1 . 1 73 73 SER CA C 13 58.706 0.3 . 1 . . . . . 73 SER CA . 53260 1 325 . 1 . 1 73 73 SER CB C 13 63.647 0.3 . 1 . . . . . 73 SER CB . 53260 1 326 . 1 . 1 73 73 SER N N 15 116.888 0.3 . 1 . . . . . 73 SER N . 53260 1 327 . 1 . 1 74 74 GLN H H 1 8.432 0.02 . 1 . . . . . 74 GLN HN . 53260 1 328 . 1 . 1 74 74 GLN C C 13 175.628 0.3 . 1 . . . . . 74 GLN C . 53260 1 329 . 1 . 1 74 74 GLN CA C 13 55.674 0.3 . 1 . . . . . 74 GLN CA . 53260 1 330 . 1 . 1 74 74 GLN CB C 13 29.434 0.3 . 1 . . . . . 74 GLN CB . 53260 1 331 . 1 . 1 74 74 GLN N N 15 122.017 0.3 . 1 . . . . . 74 GLN N . 53260 1 332 . 1 . 1 75 75 ARG H H 1 8.309 0.02 . 1 . . . . . 75 ARG HN . 53260 1 333 . 1 . 1 75 75 ARG C C 13 175.806 0.3 . 1 . . . . . 75 ARG C . 53260 1 334 . 1 . 1 75 75 ARG CA C 13 56.204 0.3 . 1 . . . . . 75 ARG CA . 53260 1 335 . 1 . 1 75 75 ARG CB C 13 30.878 0.3 . 1 . . . . . 75 ARG CB . 53260 1 336 . 1 . 1 75 75 ARG N N 15 122.748 0.3 . 1 . . . . . 75 ARG N . 53260 1 337 . 1 . 1 76 76 ARG H H 1 8.327 0.02 . 1 . . . . . 76 ARG HN . 53260 1 338 . 1 . 1 76 76 ARG C C 13 174.893 0.3 . 1 . . . . . 76 ARG C . 53260 1 339 . 1 . 1 76 76 ARG CA C 13 55.809 0.3 . 1 . . . . . 76 ARG CA . 53260 1 340 . 1 . 1 76 76 ARG CB C 13 30.892 0.3 . 1 . . . . . 76 ARG CB . 53260 1 341 . 1 . 1 76 76 ARG N N 15 123.286 0.3 . 1 . . . . . 76 ARG N . 53260 1 342 . 1 . 1 77 77 TRP H H 1 7.763 0.02 . 1 . . . . . 77 TRP HN . 53260 1 343 . 1 . 1 77 77 TRP C C 13 180.77 0.3 . 1 . . . . . 77 TRP C . 53260 1 344 . 1 . 1 77 77 TRP CA C 13 58.507 0.3 . 1 . . . . . 77 TRP CA . 53260 1 345 . 1 . 1 77 77 TRP CB C 13 30.391 0.3 . 1 . . . . . 77 TRP CB . 53260 1 346 . 1 . 1 77 77 TRP N N 15 127.134 0.3 . 1 . . . . . 77 TRP N . 53260 1 stop_ save_