data_51341 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51341 _Entry.Title ; NMR Assignment of Backbone (1H, 15N, and 13C) resonances of Histone Like DNA binding protein of Helicobacter pylori (Hup-P64A) variant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-03-01 _Entry.Accession_date 2022-03-01 _Entry.Last_release_date 2022-03-01 _Entry.Original_release_date 2022-03-01 _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 'As a part of Drug Discovery Project' _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 Nipanshu Agarwal . . . 0000-0001-8392-2745 51341 2 Dinesh Kumar . . . 0000-0001-8079-6739 51341 3 'Krishna Mohan' Poluri . . . 0000-0003-3801-7134 51341 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Mechanistic Biological chemistry lab, BSBE, Indian Institute of Technology Roorkee' . 51341 2 . 'Centre for Biomedical Research' . 51341 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51341 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 252 51341 '15N chemical shifts' 86 51341 '1H chemical shifts' 86 51341 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 . . 2022-05-27 . original BMRB . 51341 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26942 'homodimeric Histone-like DNA binding protein (Hup) of Helicobacter pylori' 51341 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51341 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35572751 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Conserved Apical Proline Regulating the Structure and DNA Binding Properties of Helicobacter pylori Histone-like DNA Binding Protein (Hup) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Omega' _Citation.Journal_name_full 'ACS omega' _Citation.Journal_volume 7 _Citation.Journal_issue 17 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2470-1343 _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 15231 _Citation.Page_last 15246 _Citation.Year 2022 _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 Nipanshu Agarwal N. . . . 51341 1 2 Nupur Nagar N. . . . 51341 1 3 Ritu Raj R. . . . 51341 1 4 Dinesh Kumar D. . . . 51341 1 5 'Krishna Mohan' Poluri K. M. . . 51341 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Histone like DNA binding protein' 51341 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51341 _Assembly.ID 1 _Assembly.Name Hup-P64A _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 21544 _Assembly.Enzyme_commission_number . _Assembly.Details 'The assembly is a homodimer.' _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 'Chain A' 1 $entity_1 . . yes native no no . . . 51341 1 2 'Chain B' 1 $entity_1 . . no native no no . . . 51341 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51341 _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 ; GAMEMNKAEFIDLVKEAGKY NSKREAEEAISAFTLAVETA LSKGESVELIGFGKFETAEQ KGKEGKVAGSDKTYKTEDKR VPKFKPGKTLKQKVEEGK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; -4 G -3 A -2 M -1 E 1 M 2 N 3 K 4 A ..... 91 E 92 E 93 G 94 K ; _Entity.Polymer_author_seq_details ; Residue -4 to -1 represent cloning artifacts Protein has 6X-His tag at N terminus ; _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 98 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment Hup-P64A _Entity.Mutation 'Pro 64' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10772 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Hup gene was taken from strain ATCC 700392/26695. http://www.uniprot.org/taxonomy/85962 https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi? mode=Info&id=85962&lvl=3&lin=f&keep=1&srchmode=1&unlock ; _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 -4 GLY . 51341 1 2 -3 ALA . 51341 1 3 -2 MET . 51341 1 4 -1 GLU . 51341 1 5 1 MET . 51341 1 6 2 ASN . 51341 1 7 3 LYS . 51341 1 8 4 ALA . 51341 1 9 5 GLU . 51341 1 10 6 PHE . 51341 1 11 7 ILE . 51341 1 12 8 ASP . 51341 1 13 9 LEU . 51341 1 14 10 VAL . 51341 1 15 11 LYS . 51341 1 16 12 GLU . 51341 1 17 13 ALA . 51341 1 18 14 GLY . 51341 1 19 15 LYS . 51341 1 20 16 TYR . 51341 1 21 17 ASN . 51341 1 22 18 SER . 51341 1 23 19 LYS . 51341 1 24 20 ARG . 51341 1 25 21 GLU . 51341 1 26 22 ALA . 51341 1 27 23 GLU . 51341 1 28 24 GLU . 51341 1 29 25 ALA . 51341 1 30 26 ILE . 51341 1 31 27 SER . 51341 1 32 28 ALA . 51341 1 33 29 PHE . 51341 1 34 30 THR . 51341 1 35 31 LEU . 51341 1 36 32 ALA . 51341 1 37 33 VAL . 51341 1 38 34 GLU . 51341 1 39 35 THR . 51341 1 40 36 ALA . 51341 1 41 37 LEU . 51341 1 42 38 SER . 51341 1 43 39 LYS . 51341 1 44 40 GLY . 51341 1 45 41 GLU . 51341 1 46 42 SER . 51341 1 47 43 VAL . 51341 1 48 44 GLU . 51341 1 49 45 LEU . 51341 1 50 46 ILE . 51341 1 51 47 GLY . 51341 1 52 48 PHE . 51341 1 53 49 GLY . 51341 1 54 50 LYS . 51341 1 55 51 PHE . 51341 1 56 52 GLU . 51341 1 57 53 THR . 51341 1 58 54 ALA . 51341 1 59 55 GLU . 51341 1 60 56 GLN . 51341 1 61 57 LYS . 51341 1 62 58 GLY . 51341 1 63 59 LYS . 51341 1 64 60 GLU . 51341 1 65 61 GLY . 51341 1 66 62 LYS . 51341 1 67 63 VAL . 51341 1 68 64 ALA . 51341 1 69 65 GLY . 51341 1 70 66 SER . 51341 1 71 67 ASP . 51341 1 72 68 LYS . 51341 1 73 69 THR . 51341 1 74 70 TYR . 51341 1 75 71 LYS . 51341 1 76 72 THR . 51341 1 77 73 GLU . 51341 1 78 74 ASP . 51341 1 79 75 LYS . 51341 1 80 76 ARG . 51341 1 81 77 VAL . 51341 1 82 78 PRO . 51341 1 83 79 LYS . 51341 1 84 80 PHE . 51341 1 85 81 LYS . 51341 1 86 82 PRO . 51341 1 87 83 GLY . 51341 1 88 84 LYS . 51341 1 89 85 THR . 51341 1 90 86 LEU . 51341 1 91 87 LYS . 51341 1 92 88 GLN . 51341 1 93 89 LYS . 51341 1 94 90 VAL . 51341 1 95 91 GLU . 51341 1 96 92 GLU . 51341 1 97 93 GLY . 51341 1 98 94 LYS . 51341 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 51341 1 . ALA 2 2 51341 1 . MET 3 3 51341 1 . GLU 4 4 51341 1 . MET 5 5 51341 1 . ASN 6 6 51341 1 . LYS 7 7 51341 1 . ALA 8 8 51341 1 . GLU 9 9 51341 1 . PHE 10 10 51341 1 . ILE 11 11 51341 1 . ASP 12 12 51341 1 . LEU 13 13 51341 1 . VAL 14 14 51341 1 . LYS 15 15 51341 1 . GLU 16 16 51341 1 . ALA 17 17 51341 1 . GLY 18 18 51341 1 . LYS 19 19 51341 1 . TYR 20 20 51341 1 . ASN 21 21 51341 1 . SER 22 22 51341 1 . LYS 23 23 51341 1 . ARG 24 24 51341 1 . GLU 25 25 51341 1 . ALA 26 26 51341 1 . GLU 27 27 51341 1 . GLU 28 28 51341 1 . ALA 29 29 51341 1 . ILE 30 30 51341 1 . SER 31 31 51341 1 . ALA 32 32 51341 1 . PHE 33 33 51341 1 . THR 34 34 51341 1 . LEU 35 35 51341 1 . ALA 36 36 51341 1 . VAL 37 37 51341 1 . GLU 38 38 51341 1 . THR 39 39 51341 1 . ALA 40 40 51341 1 . LEU 41 41 51341 1 . SER 42 42 51341 1 . LYS 43 43 51341 1 . GLY 44 44 51341 1 . GLU 45 45 51341 1 . SER 46 46 51341 1 . VAL 47 47 51341 1 . GLU 48 48 51341 1 . LEU 49 49 51341 1 . ILE 50 50 51341 1 . GLY 51 51 51341 1 . PHE 52 52 51341 1 . GLY 53 53 51341 1 . LYS 54 54 51341 1 . PHE 55 55 51341 1 . GLU 56 56 51341 1 . THR 57 57 51341 1 . ALA 58 58 51341 1 . GLU 59 59 51341 1 . GLN 60 60 51341 1 . LYS 61 61 51341 1 . GLY 62 62 51341 1 . LYS 63 63 51341 1 . GLU 64 64 51341 1 . GLY 65 65 51341 1 . LYS 66 66 51341 1 . VAL 67 67 51341 1 . ALA 68 68 51341 1 . GLY 69 69 51341 1 . SER 70 70 51341 1 . ASP 71 71 51341 1 . LYS 72 72 51341 1 . THR 73 73 51341 1 . TYR 74 74 51341 1 . LYS 75 75 51341 1 . THR 76 76 51341 1 . GLU 77 77 51341 1 . ASP 78 78 51341 1 . LYS 79 79 51341 1 . ARG 80 80 51341 1 . VAL 81 81 51341 1 . PRO 82 82 51341 1 . LYS 83 83 51341 1 . PHE 84 84 51341 1 . LYS 85 85 51341 1 . PRO 86 86 51341 1 . GLY 87 87 51341 1 . LYS 88 88 51341 1 . THR 89 89 51341 1 . LEU 90 90 51341 1 . LYS 91 91 51341 1 . GLN 92 92 51341 1 . LYS 93 93 51341 1 . VAL 94 94 51341 1 . GLU 95 95 51341 1 . GLU 96 96 51341 1 . GLY 97 97 51341 1 . LYS 98 98 51341 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 51341 _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 . 210 organism . 'Helicobacter pylori' 'Helicobacter pylori' . . Bacteria . Helicobacter pylori 'ATCC 700392 / 26695' . . . . . . . . . . Hup . 51341 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 51341 _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 'BL 21' DE3 . plasmid . . 'pQE 80L' . . . 51341 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51341 _Sample.ID 1 _Sample.Name Hup-P64A _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 'Histone Like DNA binding protein of Helicobacter pylori (Hup-P64A) variant' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.75 0.5 1 mM . . . . 51341 1 2 D2O '[U-100% 15N]' . . . . . . 10 . . % . . . . 51341 1 3 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 51341 1 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 51341 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 51341 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Condition 1' _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' 0.079 . M 51341 1 pH 6 . pH 51341 1 pressure 1 . atm 51341 1 temperature 300 . K 51341 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51341 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.9.1 _Software.DOI . _Software.Details ; CARA (Computer Aided Resonance Assignment) is a freely available software (developed in Professor Kurt Wuthrich's group) for the analysis of NMR spectra and is particularly suited for protein resonance assignment ; loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51341 1 'data analysis' . 51341 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51341 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.1 _Software.DOI . _Software.Details ; TopSpin(r) is Bruker's standard NMR software used in a wide range of workflows. Starting with the control of the spectrometer up to the processing and analysis of multidimensional NMR spectra. The acquisition interface provides easy access to vast NMR experiment libraries including standard Bruker pulse sequences and user generated experiment libraries, for both routine and advanced NMR users. ; loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51341 2 'data analysis' . 51341 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 51341 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'NMR spectrometer_1' _NMR_spectrometer.Details '800 Mhz spectrometer equipped with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 51341 _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 . . . . . . . . . . . . . . . . . 51341 1 2 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51341 1 3 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51341 1 4 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51341 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 51341 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Chemical shift reference 1' _Chem_shift_reference.Details 'PANAV- Probabilistic approach to NMR assignment and validation tool.' 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 0.0 na indirect 0.2514496 . . . . . 51341 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1 . . . . . 51341 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 na indirect 0.1013291 . . . . . 51341 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 51341 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Assigned Chemical shift' _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 0.39 _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 PANAV _Assigned_chem_shift_list.Details ; PANAV (http://panav.wishartlab.com/) is an efficient chemical shift validation and re-referencing tool which has been used here to validate the chemical shift referencing. According to this standalone application tool, the chemical shifts may deviate from the reference database shifts as per the following: CO: -0.33 ppm CA: -1.49 ppm CB: 1.97 ppm N: 0.39 ppm ; _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 '3D HNCO' . . . 51341 1 3 '3D HNCA' . . . 51341 1 4 '3D HNCACB' . . . 51341 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 . . 51341 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 11 11 ILE H H 1 8.525 0.020 . 1 . . . . . 7 ILE H . 51341 1 2 . 1 . 1 11 11 ILE C C 13 177.742 0.3 . 1 . . . . . 7 ILE C . 51341 1 3 . 1 . 1 11 11 ILE CA C 13 64.052 0.3 . 1 . . . . . 7 ILE CA . 51341 1 4 . 1 . 1 11 11 ILE CB C 13 36.812 0.3 . 1 . . . . . 7 ILE CB . 51341 1 5 . 1 . 1 11 11 ILE CG1 C 13 27.520 0.3 . 1 . . . . . 7 ILE CG1 . 51341 1 6 . 1 . 1 11 11 ILE N N 15 117.426 0.3 . 1 . . . . . 7 ILE N . 51341 1 7 . 1 . 1 12 12 ASP H H 1 7.449 0.020 . 1 . . . . . 8 ASP H . 51341 1 8 . 1 . 1 12 12 ASP C C 13 179.001 0.3 . 1 . . . . . 8 ASP C . 51341 1 9 . 1 . 1 12 12 ASP CA C 13 55.291 0.3 . 1 . . . . . 8 ASP CA . 51341 1 10 . 1 . 1 12 12 ASP CB C 13 38.047 0.3 . 1 . . . . . 8 ASP CB . 51341 1 11 . 1 . 1 12 12 ASP N N 15 118.991 0.3 . 1 . . . . . 8 ASP N . 51341 1 12 . 1 . 1 13 13 LEU H H 1 7.699 0.020 . 1 . . . . . 9 LEU H . 51341 1 13 . 1 . 1 13 13 LEU C C 13 176.958 0.3 . 1 . . . . . 9 LEU C . 51341 1 14 . 1 . 1 13 13 LEU CA C 13 55.796 0.3 . 1 . . . . . 9 LEU CA . 51341 1 15 . 1 . 1 13 13 LEU CB C 13 40.069 0.3 . 1 . . . . . 9 LEU CB . 51341 1 16 . 1 . 1 13 13 LEU N N 15 122.345 0.3 . 1 . . . . . 9 LEU N . 51341 1 17 . 1 . 1 14 14 VAL H H 1 7.959 0.020 . 1 . . . . . 10 VAL H . 51341 1 18 . 1 . 1 14 14 VAL C C 13 177.742 0.3 . 1 . . . . . 10 VAL C . 51341 1 19 . 1 . 1 14 14 VAL CA C 13 60.289 0.3 . 1 . . . . . 10 VAL CA . 51341 1 20 . 1 . 1 14 14 VAL CB C 13 31.311 0.3 . 1 . . . . . 10 VAL CB . 51341 1 21 . 1 . 1 14 14 VAL N N 15 122.033 0.3 . 1 . . . . . 10 VAL N . 51341 1 22 . 1 . 1 15 15 LYS H H 1 8.611 0.020 . 1 . . . . . 11 LYS H . 51341 1 23 . 1 . 1 15 15 LYS C C 13 178.514 0.3 . 1 . . . . . 11 LYS C . 51341 1 24 . 1 . 1 15 15 LYS CA C 13 58.492 0.3 . 1 . . . . . 11 LYS CA . 51341 1 25 . 1 . 1 15 15 LYS CB C 13 30.577 0.3 . 1 . . . . . 11 LYS CB . 51341 1 26 . 1 . 1 15 15 LYS N N 15 120.855 0.3 . 1 . . . . . 11 LYS N . 51341 1 27 . 1 . 1 16 16 GLU H H 1 7.924 0.020 . 1 . . . . . 12 GLU H . 51341 1 28 . 1 . 1 16 16 GLU C C 13 179.882 0.3 . 1 . . . . . 12 GLU C . 51341 1 29 . 1 . 1 16 16 GLU CA C 13 56.751 0.3 . 1 . . . . . 12 GLU CA . 51341 1 30 . 1 . 1 16 16 GLU CB C 13 29.584 0.3 . 1 . . . . . 12 GLU CB . 51341 1 31 . 1 . 1 16 16 GLU N N 15 117.740 0.3 . 1 . . . . . 12 GLU N . 51341 1 32 . 1 . 1 17 17 ALA H H 1 8.559 0.020 . 1 . . . . . 13 ALA H . 51341 1 33 . 1 . 1 17 17 ALA C C 13 180.066 0.3 . 1 . . . . . 13 ALA C . 51341 1 34 . 1 . 1 17 17 ALA CA C 13 52.988 0.3 . 1 . . . . . 13 ALA CA . 51341 1 35 . 1 . 1 17 17 ALA CB C 13 17.153 0.3 . 1 . . . . . 13 ALA CB . 51341 1 36 . 1 . 1 17 17 ALA N N 15 123.289 0.3 . 1 . . . . . 13 ALA N . 51341 1 37 . 1 . 1 18 18 GLY H H 1 8.293 0.020 . 1 . . . . . 14 GLY H . 51341 1 38 . 1 . 1 18 18 GLY C C 13 172.303 0.3 . 1 . . . . . 14 GLY C . 51341 1 39 . 1 . 1 18 18 GLY CA C 13 42.484 0.3 . 1 . . . . . 14 GLY CA . 51341 1 40 . 1 . 1 18 18 GLY N N 15 102.807 0.3 . 1 . . . . . 14 GLY N . 51341 1 41 . 1 . 1 19 19 LYS H H 1 7.432 0.020 . 1 . . . . . 15 LYS H . 51341 1 42 . 1 . 1 19 19 LYS C C 13 176.781 0.3 . 1 . . . . . 15 LYS C . 51341 1 43 . 1 . 1 19 19 LYS CA C 13 54.729 0.3 . 1 . . . . . 15 LYS CA . 51341 1 44 . 1 . 1 19 19 LYS CB C 13 31.405 0.3 . 1 . . . . . 15 LYS CB . 51341 1 45 . 1 . 1 19 19 LYS N N 15 116.937 0.3 . 1 . . . . . 15 LYS N . 51341 1 46 . 1 . 1 20 20 TYR H H 1 8.138 0.020 . 1 . . . . . 16 TYR H . 51341 1 47 . 1 . 1 20 20 TYR C C 13 177.354 0.3 . 1 . . . . . 16 TYR C . 51341 1 48 . 1 . 1 20 20 TYR CA C 13 55.740 0.3 . 1 . . . . . 16 TYR CA . 51341 1 49 . 1 . 1 20 20 TYR CB C 13 37.542 0.3 . 1 . . . . . 16 TYR CB . 51341 1 50 . 1 . 1 20 20 TYR N N 15 116.838 0.3 . 1 . . . . . 16 TYR N . 51341 1 51 . 1 . 1 21 21 ASN H H 1 9.320 0.020 . 1 . . . . . 17 ASN H . 51341 1 52 . 1 . 1 21 21 ASN C C 13 175.412 0.3 . 1 . . . . . 17 ASN C . 51341 1 53 . 1 . 1 21 21 ASN CA C 13 52.651 0.3 . 1 . . . . . 17 ASN CA . 51341 1 54 . 1 . 1 21 21 ASN CB C 13 37.429 0.3 . 1 . . . . . 17 ASN CB . 51341 1 55 . 1 . 1 21 21 ASN N N 15 118.204 0.3 . 1 . . . . . 17 ASN N . 51341 1 56 . 1 . 1 22 22 SER H H 1 7.698 0.020 . 1 . . . . . 18 SER H . 51341 1 57 . 1 . 1 22 22 SER C C 13 173.958 0.3 . 1 . . . . . 18 SER C . 51341 1 58 . 1 . 1 22 22 SER CA C 13 54.560 0.3 . 1 . . . . . 18 SER CA . 51341 1 59 . 1 . 1 22 22 SER CB C 13 64.951 0.3 . 1 . . . . . 18 SER CB . 51341 1 60 . 1 . 1 22 22 SER N N 15 110.951 0.3 . 1 . . . . . 18 SER N . 51341 1 61 . 1 . 1 23 23 LYS H H 1 8.872 0.020 . 1 . . . . . 19 LYS H . 51341 1 62 . 1 . 1 23 23 LYS C C 13 178.337 0.3 . 1 . . . . . 19 LYS C . 51341 1 63 . 1 . 1 23 23 LYS CA C 13 57.987 0.3 . 1 . . . . . 19 LYS CA . 51341 1 64 . 1 . 1 23 23 LYS CB C 13 30.521 0.3 . 1 . . . . . 19 LYS CB . 51341 1 65 . 1 . 1 23 23 LYS N N 15 122.394 0.3 . 1 . . . . . 19 LYS N . 51341 1 66 . 1 . 1 24 24 ARG H H 1 8.199 0.020 . 1 . . . . . 20 ARG H . 51341 1 67 . 1 . 1 24 24 ARG C C 13 178.330 0.3 . 1 . . . . . 20 ARG C . 51341 1 68 . 1 . 1 24 24 ARG CA C 13 57.088 0.3 . 1 . . . . . 20 ARG CA . 51341 1 69 . 1 . 1 24 24 ARG CB C 13 27.207 0.3 . 1 . . . . . 20 ARG CB . 51341 1 70 . 1 . 1 24 24 ARG N N 15 119.580 0.3 . 1 . . . . . 20 ARG N . 51341 1 71 . 1 . 1 25 25 GLU H H 1 7.572 0.020 . 1 . . . . . 21 GLU H . 51341 1 72 . 1 . 1 25 25 GLU C C 13 179.115 0.3 . 1 . . . . . 21 GLU C . 51341 1 73 . 1 . 1 25 25 GLU CA C 13 58.099 0.3 . 1 . . . . . 21 GLU CA . 51341 1 74 . 1 . 1 25 25 GLU CB C 13 27.881 0.3 . 1 . . . . . 21 GLU CB . 51341 1 75 . 1 . 1 25 25 GLU N N 15 117.395 0.3 . 1 . . . . . 21 GLU N . 51341 1 76 . 1 . 1 26 26 ALA H H 1 6.825 0.020 . 1 . . . . . 22 ALA H . 51341 1 77 . 1 . 1 26 26 ALA C C 13 178.427 0.3 . 1 . . . . . 22 ALA C . 51341 1 78 . 1 . 1 26 26 ALA CA C 13 52.651 0.3 . 1 . . . . . 22 ALA CA . 51341 1 79 . 1 . 1 26 26 ALA CB C 13 16.929 0.3 . 1 . . . . . 22 ALA CB . 51341 1 80 . 1 . 1 26 26 ALA N N 15 121.542 0.3 . 1 . . . . . 22 ALA N . 51341 1 81 . 1 . 1 27 27 GLU H H 1 8.491 0.020 . 1 . . . . . 23 GLU H . 51341 1 82 . 1 . 1 27 27 GLU C C 13 179.973 0.3 . 1 . . . . . 23 GLU C . 51341 1 83 . 1 . 1 27 27 GLU CA C 13 58.324 0.3 . 1 . . . . . 23 GLU CA . 51341 1 84 . 1 . 1 27 27 GLU CB C 13 27.656 0.3 . 1 . . . . . 23 GLU CB . 51341 1 85 . 1 . 1 27 27 GLU N N 15 118.684 0.3 . 1 . . . . . 23 GLU N . 51341 1 86 . 1 . 1 28 28 GLU H H 1 8.369 0.020 . 1 . . . . . 24 GLU H . 51341 1 87 . 1 . 1 28 28 GLU C C 13 178.709 0.3 . 1 . . . . . 24 GLU C . 51341 1 88 . 1 . 1 28 28 GLU CA C 13 57.088 0.3 . 1 . . . . . 24 GLU CA . 51341 1 89 . 1 . 1 28 28 GLU CB C 13 26.982 0.3 . 1 . . . . . 24 GLU CB . 51341 1 90 . 1 . 1 28 28 GLU N N 15 119.289 0.3 . 1 . . . . . 24 GLU N . 51341 1 91 . 1 . 1 29 29 ALA H H 1 7.398 0.020 . 1 . . . . . 25 ALA H . 51341 1 92 . 1 . 1 29 29 ALA C C 13 179.782 0.3 . 1 . . . . . 25 ALA C . 51341 1 93 . 1 . 1 29 29 ALA CA C 13 53.549 0.3 . 1 . . . . . 25 ALA CA . 51341 1 94 . 1 . 1 29 29 ALA CB C 13 15.918 0.3 . 1 . . . . . 25 ALA CB . 51341 1 95 . 1 . 1 29 29 ALA N N 15 123.840 0.3 . 1 . . . . . 25 ALA N . 51341 1 96 . 1 . 1 30 30 ILE H H 1 7.721 0.020 . 1 . . . . . 26 ILE H . 51341 1 97 . 1 . 1 30 30 ILE C C 13 179.109 0.3 . 1 . . . . . 26 ILE C . 51341 1 98 . 1 . 1 30 30 ILE CA C 13 63.435 0.3 . 1 . . . . . 26 ILE CA . 51341 1 99 . 1 . 1 30 30 ILE CB C 13 37.092 0.3 . 1 . . . . . 26 ILE CB . 51341 1 100 . 1 . 1 30 30 ILE N N 15 116.899 0.3 . 1 . . . . . 26 ILE N . 51341 1 101 . 1 . 1 31 31 SER H H 1 8.219 0.020 . 1 . . . . . 27 SER H . 51341 1 102 . 1 . 1 31 31 SER C C 13 175.132 0.3 . 1 . . . . . 27 SER C . 51341 1 103 . 1 . 1 31 31 SER CA C 13 59.391 0.3 . 1 . . . . . 27 SER CA . 51341 1 104 . 1 . 1 31 31 SER CB C 13 60.851 0.3 . 1 . . . . . 27 SER CB . 51341 1 105 . 1 . 1 31 31 SER N N 15 116.115 0.3 . 1 . . . . . 27 SER N . 51341 1 106 . 1 . 1 32 32 ALA H H 1 8.424 0.020 . 1 . . . . . 28 ALA H . 51341 1 107 . 1 . 1 32 32 ALA C C 13 178.711 0.3 . 1 . . . . . 28 ALA C . 51341 1 108 . 1 . 1 32 32 ALA CA C 13 54.223 0.3 . 1 . . . . . 28 ALA CA . 51341 1 109 . 1 . 1 32 32 ALA CB C 13 16.648 0.3 . 1 . . . . . 28 ALA CB . 51341 1 110 . 1 . 1 32 32 ALA N N 15 122.746 0.3 . 1 . . . . . 28 ALA N . 51341 1 111 . 1 . 1 33 33 PHE H H 1 8.124 0.020 . 1 . . . . . 29 PHE H . 51341 1 112 . 1 . 1 33 33 PHE C C 13 176.958 0.3 . 1 . . . . . 29 PHE C . 51341 1 113 . 1 . 1 33 33 PHE CA C 13 62.311 0.3 . 1 . . . . . 29 PHE CA . 51341 1 114 . 1 . 1 33 33 PHE CB C 13 38.216 0.3 . 1 . . . . . 29 PHE CB . 51341 1 115 . 1 . 1 33 33 PHE N N 15 116.024 0.3 . 1 . . . . . 29 PHE N . 51341 1 116 . 1 . 1 34 34 THR H H 1 7.938 0.020 . 1 . . . . . 30 THR H . 51341 1 117 . 1 . 1 34 34 THR C C 13 176.822 0.3 . 1 . . . . . 30 THR C . 51341 1 118 . 1 . 1 34 34 THR CA C 13 61.581 0.3 . 1 . . . . . 30 THR CA . 51341 1 119 . 1 . 1 34 34 THR CB C 13 64.783 0.3 . 1 . . . . . 30 THR CB . 51341 1 120 . 1 . 1 34 34 THR N N 15 107.378 0.3 . 1 . . . . . 30 THR N . 51341 1 121 . 1 . 1 35 35 LEU H H 1 8.021 0.020 . 1 . . . . . 31 LEU H . 51341 1 122 . 1 . 1 35 35 LEU C C 13 180.564 0.3 . 1 . . . . . 31 LEU C . 51341 1 123 . 1 . 1 35 35 LEU CA C 13 57.809 0.3 . 1 . . . . . 31 LEU CA . 51341 1 124 . 1 . 1 35 35 LEU CB C 13 43.772 0.3 . 1 . . . . . 31 LEU CB . 51341 1 125 . 1 . 1 35 35 LEU N N 15 122.816 0.3 . 1 . . . . . 31 LEU N . 51341 1 126 . 1 . 1 36 36 ALA H H 1 7.898 0.020 . 1 . . . . . 32 ALA H . 51341 1 127 . 1 . 1 36 36 ALA C C 13 179.398 0.3 . 1 . . . . . 32 ALA C . 51341 1 128 . 1 . 1 36 36 ALA CA C 13 55.796 0.3 . 1 . . . . . 32 ALA CA . 51341 1 129 . 1 . 1 36 36 ALA CB C 13 17.140 0.3 . 1 . . . . . 32 ALA CB . 51341 1 130 . 1 . 1 36 36 ALA N N 15 124.066 0.3 . 1 . . . . . 32 ALA N . 51341 1 131 . 1 . 1 37 37 VAL H H 1 7.907 0.020 . 1 . . . . . 33 VAL H . 51341 1 132 . 1 . 1 37 37 VAL C C 13 178.617 0.3 . 1 . . . . . 33 VAL C . 51341 1 133 . 1 . 1 37 37 VAL CA C 13 65.064 0.3 . 1 . . . . . 33 VAL CA . 51341 1 134 . 1 . 1 37 37 VAL CB C 13 28.387 0.3 . 1 . . . . . 33 VAL CB . 51341 1 135 . 1 . 1 37 37 VAL N N 15 117.644 0.3 . 1 . . . . . 33 VAL N . 51341 1 136 . 1 . 1 38 38 GLU H H 1 8.176 0.020 . 1 . . . . . 34 GLU H . 51341 1 137 . 1 . 1 38 38 GLU C C 13 178.516 0.3 . 1 . . . . . 34 GLU C . 51341 1 138 . 1 . 1 38 38 GLU CA C 13 55.347 0.3 . 1 . . . . . 34 GLU CA . 51341 1 139 . 1 . 1 38 38 GLU CB C 13 27.488 0.3 . 1 . . . . . 34 GLU CB . 51341 1 140 . 1 . 1 38 38 GLU N N 15 116.911 0.3 . 1 . . . . . 34 GLU N . 51341 1 141 . 1 . 1 39 39 THR H H 1 8.471 0.020 . 1 . . . . . 35 THR H . 51341 1 142 . 1 . 1 39 39 THR C C 13 176.669 0.3 . 1 . . . . . 35 THR C . 51341 1 143 . 1 . 1 39 39 THR CA C 13 64.895 0.3 . 1 . . . . . 35 THR CA . 51341 1 144 . 1 . 1 39 39 THR CB C 13 66.580 0.3 . 1 . . . . . 35 THR CB . 51341 1 145 . 1 . 1 39 39 THR N N 15 116.582 0.3 . 1 . . . . . 35 THR N . 51341 1 146 . 1 . 1 40 40 ALA H H 1 8.406 0.020 . 1 . . . . . 36 ALA H . 51341 1 147 . 1 . 1 40 40 ALA C C 13 179.686 0.3 . 1 . . . . . 36 ALA C . 51341 1 148 . 1 . 1 40 40 ALA CA C 13 53.957 0.3 . 1 . . . . . 36 ALA CA . 51341 1 149 . 1 . 1 40 40 ALA CB C 13 16.592 0.3 . 1 . . . . . 36 ALA CB . 51341 1 150 . 1 . 1 40 40 ALA N N 15 125.275 0.3 . 1 . . . . . 36 ALA N . 51341 1 151 . 1 . 1 41 41 LEU H H 1 8.415 0.020 . 1 . . . . . 37 LEU H . 51341 1 152 . 1 . 1 41 41 LEU C C 13 181.726 0.3 . 1 . . . . . 37 LEU C . 51341 1 153 . 1 . 1 41 41 LEU CA C 13 52.875 0.3 . 1 . . . . . 37 LEU CA . 51341 1 154 . 1 . 1 41 41 LEU CB C 13 38.047 0.3 . 1 . . . . . 37 LEU CB . 51341 1 155 . 1 . 1 41 41 LEU N N 15 116.158 0.3 . 1 . . . . . 37 LEU N . 51341 1 156 . 1 . 1 42 42 SER H H 1 8.232 0.020 . 1 . . . . . 38 SER H . 51341 1 157 . 1 . 1 42 42 SER C C 13 174.995 0.3 . 1 . . . . . 38 SER C . 51341 1 158 . 1 . 1 42 42 SER CA C 13 59.335 0.3 . 1 . . . . . 38 SER CA . 51341 1 159 . 1 . 1 42 42 SER CB C 13 61.076 0.3 . 1 . . . . . 38 SER CB . 51341 1 160 . 1 . 1 42 42 SER N N 15 117.019 0.3 . 1 . . . . . 38 SER N . 51341 1 161 . 1 . 1 43 43 LYS H H 1 7.244 0.020 . 1 . . . . . 39 LYS H . 51341 1 162 . 1 . 1 43 43 LYS C C 13 176.958 0.3 . 1 . . . . . 39 LYS C . 51341 1 163 . 1 . 1 43 43 LYS CA C 13 53.830 0.3 . 1 . . . . . 39 LYS CA . 51341 1 164 . 1 . 1 43 43 LYS CB C 13 30.802 0.3 . 1 . . . . . 39 LYS CB . 51341 1 165 . 1 . 1 43 43 LYS N N 15 119.394 0.3 . 1 . . . . . 39 LYS N . 51341 1 166 . 1 . 1 44 44 GLY H H 1 7.934 0.020 . 1 . . . . . 40 GLY H . 51341 1 167 . 1 . 1 44 44 GLY C C 13 174.518 0.3 . 1 . . . . . 40 GLY C . 51341 1 168 . 1 . 1 44 44 GLY CA C 13 43.882 0.3 . 1 . . . . . 40 GLY CA . 51341 1 169 . 1 . 1 44 44 GLY N N 15 107.688 0.3 . 1 . . . . . 40 GLY N . 51341 1 170 . 1 . 1 45 45 GLU H H 1 7.776 0.020 . 1 . . . . . 41 GLU H . 51341 1 171 . 1 . 1 45 45 GLU C C 13 174.435 0.3 . 1 . . . . . 41 GLU C . 51341 1 172 . 1 . 1 45 45 GLU CA C 13 52.875 0.3 . 1 . . . . . 41 GLU CA . 51341 1 173 . 1 . 1 45 45 GLU CB C 13 28.724 0.3 . 1 . . . . . 41 GLU CB . 51341 1 174 . 1 . 1 45 45 GLU N N 15 120.317 0.3 . 1 . . . . . 41 GLU N . 51341 1 175 . 1 . 1 46 46 SER H H 1 8.195 0.020 . 1 . . . . . 42 SER H . 51341 1 176 . 1 . 1 46 46 SER C C 13 173.759 0.3 . 1 . . . . . 42 SER C . 51341 1 177 . 1 . 1 46 46 SER CA C 13 55.178 0.3 . 1 . . . . . 42 SER CA . 51341 1 178 . 1 . 1 46 46 SER CB C 13 63.772 0.3 . 1 . . . . . 42 SER CB . 51341 1 179 . 1 . 1 46 46 SER N N 15 113.593 0.3 . 1 . . . . . 42 SER N . 51341 1 180 . 1 . 1 47 47 VAL H H 1 8.764 0.020 . 1 . . . . . 43 VAL H . 51341 1 181 . 1 . 1 47 47 VAL C C 13 173.952 0.3 . 1 . . . . . 43 VAL C . 51341 1 182 . 1 . 1 47 47 VAL CA C 13 58.998 0.3 . 1 . . . . . 43 VAL CA . 51341 1 183 . 1 . 1 47 47 VAL CB C 13 34.340 0.3 . 1 . . . . . 43 VAL CB . 51341 1 184 . 1 . 1 47 47 VAL N N 15 119.697 0.3 . 1 . . . . . 43 VAL N . 51341 1 185 . 1 . 1 48 48 GLU H H 1 8.942 0.020 . 1 . . . . . 44 GLU H . 51341 1 186 . 1 . 1 48 48 GLU C C 13 174.447 0.3 . 1 . . . . . 44 GLU C . 51341 1 187 . 1 . 1 48 48 GLU CA C 13 53.662 0.3 . 1 . . . . . 44 GLU CA . 51341 1 188 . 1 . 1 48 48 GLU CB C 13 29.341 0.3 . 1 . . . . . 44 GLU CB . 51341 1 189 . 1 . 1 48 48 GLU N N 15 129.043 0.3 . 1 . . . . . 44 GLU N . 51341 1 190 . 1 . 1 49 49 LEU H H 1 8.770 0.020 . 1 . . . . . 45 LEU H . 51341 1 191 . 1 . 1 49 49 LEU C C 13 176.665 0.3 . 1 . . . . . 45 LEU C . 51341 1 192 . 1 . 1 49 49 LEU CA C 13 51.415 0.3 . 1 . . . . . 45 LEU CA . 51341 1 193 . 1 . 1 49 49 LEU CB C 13 40.462 0.3 . 1 . . . . . 45 LEU CB . 51341 1 194 . 1 . 1 49 49 LEU N N 15 129.859 0.3 . 1 . . . . . 45 LEU N . 51341 1 195 . 1 . 1 50 50 ILE H H 1 8.818 0.020 . 1 . . . . . 46 ILE H . 51341 1 196 . 1 . 1 50 50 ILE C C 13 177.649 0.3 . 1 . . . . . 46 ILE C . 51341 1 197 . 1 . 1 50 50 ILE CA C 13 61.918 0.3 . 1 . . . . . 46 ILE CA . 51341 1 198 . 1 . 1 50 50 ILE CB C 13 40.013 0.3 . 1 . . . . . 46 ILE CB . 51341 1 199 . 1 . 1 50 50 ILE N N 15 126.191 0.3 . 1 . . . . . 46 ILE N . 51341 1 200 . 1 . 1 51 51 GLY H H 1 9.044 0.020 . 1 . . . . . 47 GLY H . 51341 1 201 . 1 . 1 51 51 GLY C C 13 176.864 0.3 . 1 . . . . . 47 GLY C . 51341 1 202 . 1 . 1 51 51 GLY CA C 13 44.938 0.3 . 1 . . . . . 47 GLY CA . 51341 1 203 . 1 . 1 51 51 GLY N N 15 118.611 0.3 . 1 . . . . . 47 GLY N . 51341 1 204 . 1 . 1 52 52 PHE H H 1 8.164 0.020 . 1 . . . . . 48 PHE H . 51341 1 205 . 1 . 1 52 52 PHE C C 13 175.406 0.3 . 1 . . . . . 48 PHE C . 51341 1 206 . 1 . 1 52 52 PHE CA C 13 53.693 0.3 . 1 . . . . . 48 PHE CA . 51341 1 207 . 1 . 1 52 52 PHE CB C 13 38.946 0.3 . 1 . . . . . 48 PHE CB . 51341 1 208 . 1 . 1 52 52 PHE N N 15 123.248 0.3 . 1 . . . . . 48 PHE N . 51341 1 209 . 1 . 1 53 53 GLY H H 1 8.491 0.020 . 1 . . . . . 49 GLY H . 51341 1 210 . 1 . 1 53 53 GLY C C 13 170.257 0.3 . 1 . . . . . 49 GLY C . 51341 1 211 . 1 . 1 53 53 GLY CA C 13 43.664 0.3 . 1 . . . . . 49 GLY CA . 51341 1 212 . 1 . 1 53 53 GLY N N 15 105.466 0.3 . 1 . . . . . 49 GLY N . 51341 1 213 . 1 . 1 54 54 LYS H H 1 7.558 0.020 . 1 . . . . . 50 LYS H . 51341 1 214 . 1 . 1 54 54 LYS C C 13 175.407 0.3 . 1 . . . . . 50 LYS C . 51341 1 215 . 1 . 1 54 54 LYS CA C 13 53.568 0.3 . 1 . . . . . 50 LYS CA . 51341 1 216 . 1 . 1 54 54 LYS CB C 13 31.221 0.3 . 1 . . . . . 50 LYS CB . 51341 1 217 . 1 . 1 54 54 LYS N N 15 119.230 0.3 . 1 . . . . . 50 LYS N . 51341 1 218 . 1 . 1 55 55 PHE H H 1 9.322 0.020 . 1 . . . . . 51 PHE H . 51341 1 219 . 1 . 1 55 55 PHE C C 13 174.429 0.3 . 1 . . . . . 51 PHE C . 51341 1 220 . 1 . 1 55 55 PHE CA C 13 56.433 0.3 . 1 . . . . . 51 PHE CA . 51341 1 221 . 1 . 1 55 55 PHE CB C 13 41.938 0.3 . 1 . . . . . 51 PHE CB . 51341 1 222 . 1 . 1 55 55 PHE N N 15 123.977 0.3 . 1 . . . . . 51 PHE N . 51341 1 223 . 1 . 1 56 56 GLU H H 1 9.199 0.020 . 1 . . . . . 52 GLU H . 51341 1 224 . 1 . 1 56 56 GLU C C 13 173.954 0.3 . 1 . . . . . 52 GLU C . 51341 1 225 . 1 . 1 56 56 GLU CA C 13 52.816 0.3 . 1 . . . . . 52 GLU CA . 51341 1 226 . 1 . 1 56 56 GLU CB C 13 31.385 0.3 . 1 . . . . . 52 GLU CB . 51341 1 227 . 1 . 1 56 56 GLU N N 15 119.980 0.3 . 1 . . . . . 52 GLU N . 51341 1 228 . 1 . 1 57 57 THR H H 1 8.261 0.020 . 1 . . . . . 53 THR H . 51341 1 229 . 1 . 1 57 57 THR C C 13 173.855 0.3 . 1 . . . . . 53 THR C . 51341 1 230 . 1 . 1 57 57 THR CA C 13 58.297 0.3 . 1 . . . . . 53 THR CA . 51341 1 231 . 1 . 1 57 57 THR CB C 13 69.040 0.3 . 1 . . . . . 53 THR CB . 51341 1 232 . 1 . 1 57 57 THR N N 15 110.591 0.3 . 1 . . . . . 53 THR N . 51341 1 233 . 1 . 1 58 58 ALA H H 1 8.845 0.020 . 1 . . . . . 54 ALA H . 51341 1 234 . 1 . 1 58 58 ALA C C 13 175.993 0.3 . 1 . . . . . 54 ALA C . 51341 1 235 . 1 . 1 58 58 ALA CA C 13 48.596 0.3 . 1 . . . . . 54 ALA CA . 51341 1 236 . 1 . 1 58 58 ALA CB C 13 20.259 0.3 . 1 . . . . . 54 ALA CB . 51341 1 237 . 1 . 1 58 58 ALA N N 15 124.771 0.3 . 1 . . . . . 54 ALA N . 51341 1 238 . 1 . 1 59 59 GLU H H 1 8.517 0.020 . 1 . . . . . 55 GLU H . 51341 1 239 . 1 . 1 59 59 GLU C C 13 176.378 0.3 . 1 . . . . . 55 GLU C . 51341 1 240 . 1 . 1 59 59 GLU CA C 13 53.912 0.3 . 1 . . . . . 55 GLU CA . 51341 1 241 . 1 . 1 59 59 GLU CB C 13 28.809 0.3 . 1 . . . . . 55 GLU CB . 51341 1 242 . 1 . 1 59 59 GLU N N 15 120.361 0.3 . 1 . . . . . 55 GLU N . 51341 1 243 . 1 . 1 60 60 GLN H H 1 8.957 0.020 . 1 . . . . . 56 GLN H . 51341 1 244 . 1 . 1 60 60 GLN C C 13 175.407 0.3 . 1 . . . . . 56 GLN C . 51341 1 245 . 1 . 1 60 60 GLN CA C 13 55.021 0.3 . 1 . . . . . 56 GLN CA . 51341 1 246 . 1 . 1 60 60 GLN CB C 13 28.535 0.3 . 1 . . . . . 56 GLN CB . 51341 1 247 . 1 . 1 60 60 GLN N N 15 125.626 0.3 . 1 . . . . . 56 GLN N . 51341 1 248 . 1 . 1 61 61 LYS H H 1 8.574 0.020 . 1 . . . . . 57 LYS H . 51341 1 249 . 1 . 1 61 61 LYS C C 13 177.842 0.3 . 1 . . . . . 57 LYS C . 51341 1 250 . 1 . 1 61 61 LYS CA C 13 53.967 0.3 . 1 . . . . . 57 LYS CA . 51341 1 251 . 1 . 1 61 61 LYS CB C 13 30.947 0.3 . 1 . . . . . 57 LYS CB . 51341 1 252 . 1 . 1 61 61 LYS N N 15 126.035 0.3 . 1 . . . . . 57 LYS N . 51341 1 253 . 1 . 1 62 62 GLY H H 1 8.899 0.020 . 1 . . . . . 58 GLY H . 51341 1 254 . 1 . 1 62 62 GLY C C 13 173.857 0.3 . 1 . . . . . 58 GLY C . 51341 1 255 . 1 . 1 62 62 GLY CA C 13 43.224 0.3 . 1 . . . . . 58 GLY CA . 51341 1 256 . 1 . 1 62 62 GLY N N 15 111.518 0.3 . 1 . . . . . 58 GLY N . 51341 1 257 . 1 . 1 63 63 LYS H H 1 8.228 0.020 . 1 . . . . . 59 LYS H . 51341 1 258 . 1 . 1 63 63 LYS C C 13 176.379 0.3 . 1 . . . . . 59 LYS C . 51341 1 259 . 1 . 1 63 63 LYS CA C 13 53.857 0.3 . 1 . . . . . 59 LYS CA . 51341 1 260 . 1 . 1 63 63 LYS CB C 13 31.879 0.3 . 1 . . . . . 59 LYS CB . 51341 1 261 . 1 . 1 63 63 LYS N N 15 120.741 0.3 . 1 . . . . . 59 LYS N . 51341 1 262 . 1 . 1 64 64 GLU H H 1 8.452 0.020 . 1 . . . . . 60 GLU H . 51341 1 263 . 1 . 1 64 64 GLU C C 13 176.715 0.3 . 1 . . . . . 60 GLU C . 51341 1 264 . 1 . 1 64 64 GLU CA C 13 54.844 0.3 . 1 . . . . . 60 GLU CA . 51341 1 265 . 1 . 1 64 64 GLU CB C 13 28.645 0.3 . 1 . . . . . 60 GLU CB . 51341 1 266 . 1 . 1 64 64 GLU N N 15 121.795 0.3 . 1 . . . . . 60 GLU N . 51341 1 267 . 1 . 1 65 65 GLY H H 1 8.220 0.020 . 1 . . . . . 61 GLY H . 51341 1 268 . 1 . 1 65 65 GLY C C 13 173.082 0.3 . 1 . . . . . 61 GLY C . 51341 1 269 . 1 . 1 65 65 GLY CA C 13 43.005 0.3 . 1 . . . . . 61 GLY CA . 51341 1 270 . 1 . 1 65 65 GLY N N 15 110.486 0.3 . 1 . . . . . 61 GLY N . 51341 1 271 . 1 . 1 66 66 LYS H H 1 8.145 0.020 . 1 . . . . . 62 LYS H . 51341 1 272 . 1 . 1 66 66 LYS C C 13 176.864 0.3 . 1 . . . . . 62 LYS C . 51341 1 273 . 1 . 1 66 66 LYS CA C 13 54.022 0.3 . 1 . . . . . 62 LYS CA . 51341 1 274 . 1 . 1 66 66 LYS CB C 13 31.659 0.3 . 1 . . . . . 62 LYS CB . 51341 1 275 . 1 . 1 66 66 LYS N N 15 120.423 0.3 . 1 . . . . . 62 LYS N . 51341 1 276 . 1 . 1 67 67 VAL H H 1 8.341 0.020 . 1 . . . . . 63 VAL H . 51341 1 277 . 1 . 1 67 67 VAL C C 13 176.096 0.3 . 1 . . . . . 63 VAL C . 51341 1 278 . 1 . 1 67 67 VAL CA C 13 60.229 0.3 . 1 . . . . . 63 VAL CA . 51341 1 279 . 1 . 1 67 67 VAL CB C 13 30.701 0.3 . 1 . . . . . 63 VAL CB . 51341 1 280 . 1 . 1 67 67 VAL N N 15 123.346 0.3 . 1 . . . . . 63 VAL N . 51341 1 281 . 1 . 1 68 68 ALA H H 1 8.451 0.3 . 1 . . . . . 64 ALA H . 51341 1 282 . 1 . 1 68 68 ALA C C 13 178.429 0.3 . 1 . . . . . 64 ALA C . 51341 1 283 . 1 . 1 68 68 ALA CA C 13 50.898 0.3 . 1 . . . . . 64 ALA CA . 51341 1 284 . 1 . 1 68 68 ALA CB C 13 17.187 0.3 . 1 . . . . . 64 ALA CB . 51341 1 285 . 1 . 1 68 68 ALA N N 15 128.719 0.3 . 1 . . . . . 64 ALA N . 51341 1 286 . 1 . 1 69 69 GLY H H 1 8.398 0.020 . 1 . . . . . 65 GLY H . 51341 1 287 . 1 . 1 69 69 GLY C C 13 174.561 0.3 . 1 . . . . . 65 GLY C . 51341 1 288 . 1 . 1 69 69 GLY CA C 13 43.497 0.3 . 1 . . . . . 65 GLY CA . 51341 1 289 . 1 . 1 69 69 GLY N N 15 108.919 0.3 . 1 . . . . . 65 GLY N . 51341 1 290 . 1 . 1 70 70 SER H H 1 8.018 0.020 . 1 . . . . . 66 SER H . 51341 1 291 . 1 . 1 70 70 SER C C 13 174.051 0.3 . 1 . . . . . 66 SER C . 51341 1 292 . 1 . 1 70 70 SER CA C 13 55.995 0.3 . 1 . . . . . 66 SER CA . 51341 1 293 . 1 . 1 70 70 SER CB C 13 62.463 0.3 . 1 . . . . . 66 SER CB . 51341 1 294 . 1 . 1 70 70 SER N N 15 115.202 0.3 . 1 . . . . . 66 SER N . 51341 1 295 . 1 . 1 71 71 ASP H H 1 8.342 0.020 . 1 . . . . . 67 ASP H . 51341 1 296 . 1 . 1 71 71 ASP C C 13 176.525 0.3 . 1 . . . . . 67 ASP C . 51341 1 297 . 1 . 1 71 71 ASP CA C 13 52.323 0.3 . 1 . . . . . 67 ASP CA . 51341 1 298 . 1 . 1 71 71 ASP CB C 13 39.114 0.3 . 1 . . . . . 67 ASP CB . 51341 1 299 . 1 . 1 71 71 ASP N N 15 121.361 0.3 . 1 . . . . . 67 ASP N . 51341 1 300 . 1 . 1 72 72 LYS H H 1 8.129 0.020 . 1 . . . . . 68 LYS H . 51341 1 301 . 1 . 1 72 72 LYS C C 13 176.575 0.3 . 1 . . . . . 68 LYS C . 51341 1 302 . 1 . 1 72 72 LYS CA C 13 54.241 0.3 . 1 . . . . . 68 LYS CA . 51341 1 303 . 1 . 1 72 72 LYS CB C 13 31.056 0.3 . 1 . . . . . 68 LYS CB . 51341 1 304 . 1 . 1 72 72 LYS N N 15 120.845 0.3 . 1 . . . . . 68 LYS N . 51341 1 305 . 1 . 1 73 73 THR H H 1 8.107 0.020 . 1 . . . . . 69 THR H . 51341 1 306 . 1 . 1 73 73 THR C C 13 174.338 0.3 . 1 . . . . . 69 THR C . 51341 1 307 . 1 . 1 73 73 THR CA C 13 59.558 0.3 . 1 . . . . . 69 THR CA . 51341 1 308 . 1 . 1 73 73 THR CB C 13 68.327 0.3 . 1 . . . . . 69 THR CB . 51341 1 309 . 1 . 1 73 73 THR N N 15 114.333 0.3 . 1 . . . . . 69 THR N . 51341 1 310 . 1 . 1 74 74 TYR H H 1 8.226 0.020 . 1 . . . . . 70 TYR H . 51341 1 311 . 1 . 1 74 74 TYR C C 13 174.729 0.3 . 1 . . . . . 70 TYR C . 51341 1 312 . 1 . 1 74 74 TYR CA C 13 55.173 0.3 . 1 . . . . . 70 TYR CA . 51341 1 313 . 1 . 1 74 74 TYR CB C 13 37.579 0.3 . 1 . . . . . 70 TYR CB . 51341 1 314 . 1 . 1 74 74 TYR N N 15 121.812 0.3 . 1 . . . . . 70 TYR N . 51341 1 315 . 1 . 1 75 75 LYS H H 1 8.240 0.020 . 1 . . . . . 71 LYS H . 51341 1 316 . 1 . 1 75 75 LYS C C 13 176.491 0.3 . 1 . . . . . 71 LYS C . 51341 1 317 . 1 . 1 75 75 LYS CA C 13 53.912 0.3 . 1 . . . . . 71 LYS CA . 51341 1 318 . 1 . 1 75 75 LYS CB C 13 31.824 0.3 . 1 . . . . . 71 LYS CB . 51341 1 319 . 1 . 1 75 75 LYS N N 15 123.045 0.3 . 1 . . . . . 71 LYS N . 51341 1 320 . 1 . 1 76 76 THR H H 1 8.303 0.020 . 1 . . . . . 72 THR H . 51341 1 321 . 1 . 1 76 76 THR C C 13 174.344 0.3 . 1 . . . . . 72 THR C . 51341 1 322 . 1 . 1 76 76 THR CA C 13 59.503 0.3 . 1 . . . . . 72 THR CA . 51341 1 323 . 1 . 1 76 76 THR CB C 13 68.108 0.3 . 1 . . . . . 72 THR CB . 51341 1 324 . 1 . 1 76 76 THR N N 15 116.561 0.3 . 1 . . . . . 72 THR N . 51341 1 325 . 1 . 1 77 77 GLU H H 1 8.437 0.020 . 1 . . . . . 73 GLU H . 51341 1 326 . 1 . 1 77 77 GLU C C 13 175.962 0.3 . 1 . . . . . 73 GLU C . 51341 1 327 . 1 . 1 77 77 GLU CA C 13 56.627 0.3 . 1 . . . . . 73 GLU CA . 51341 1 328 . 1 . 1 77 77 GLU CB C 13 27.329 0.3 . 1 . . . . . 73 GLU CB . 51341 1 329 . 1 . 1 77 77 GLU N N 15 121.799 0.3 . 1 . . . . . 73 GLU N . 51341 1 330 . 1 . 1 78 78 ASP H H 1 8.349 0.020 . 1 . . . . . 74 ASP H . 51341 1 331 . 1 . 1 78 78 ASP C C 13 177.362 0.3 . 1 . . . . . 74 ASP C . 51341 1 332 . 1 . 1 78 78 ASP CA C 13 53.200 0.3 . 1 . . . . . 74 ASP CA . 51341 1 333 . 1 . 1 78 78 ASP CB C 13 39.059 0.3 . 1 . . . . . 74 ASP CB . 51341 1 334 . 1 . 1 78 78 ASP N N 15 120.875 0.3 . 1 . . . . . 74 ASP N . 51341 1 335 . 1 . 1 79 79 LYS H H 1 8.236 0.020 . 1 . . . . . 75 LYS H . 51341 1 336 . 1 . 1 79 79 LYS C C 13 176.466 0.3 . 1 . . . . . 75 LYS C . 51341 1 337 . 1 . 1 79 79 LYS CA C 13 54.077 0.3 . 1 . . . . . 75 LYS CA . 51341 1 338 . 1 . 1 79 79 LYS CB C 13 30.618 0.3 . 1 . . . . . 75 LYS CB . 51341 1 339 . 1 . 1 79 79 LYS N N 15 122.236 0.3 . 1 . . . . . 75 LYS N . 51341 1 340 . 1 . 1 80 80 ARG H H 1 8.010 0.020 . 1 . . . . . 76 ARG H . 51341 1 341 . 1 . 1 80 80 ARG C C 13 174.536 0.3 . 1 . . . . . 76 ARG C . 51341 1 342 . 1 . 1 80 80 ARG CA C 13 55.557 0.3 . 1 . . . . . 76 ARG CA . 51341 1 343 . 1 . 1 80 80 ARG CB C 13 28.645 0.3 . 1 . . . . . 76 ARG CB . 51341 1 344 . 1 . 1 80 80 ARG N N 15 120.069 0.3 . 1 . . . . . 76 ARG N . 51341 1 345 . 1 . 1 81 81 VAL H H 1 7.788 0.020 . 1 . . . . . 77 VAL H . 51341 1 346 . 1 . 1 81 81 VAL C C 13 176.498 0.3 . 1 . . . . . 77 VAL C . 51341 1 347 . 1 . 1 81 81 VAL CA C 13 65.432 0.3 . 1 . . . . . 77 VAL CA . 51341 1 348 . 1 . 1 81 81 VAL N N 15 120.243 0.3 . 1 . . . . . 77 VAL N . 51341 1 349 . 1 . 1 82 82 PRO C C 13 175.561 0.3 . 1 . . . . . 78 PRO C . 51341 1 350 . 1 . 1 82 82 PRO CA C 13 64.929 0.3 . 1 . . . . . 78 PRO CA . 51341 1 351 . 1 . 1 83 83 LYS H H 1 9.071 0.020 . 1 . . . . . 79 LYS H . 51341 1 352 . 1 . 1 83 83 LYS C C 13 173.970 0.3 . 1 . . . . . 79 LYS C . 51341 1 353 . 1 . 1 83 83 LYS CA C 13 53.474 0.3 . 1 . . . . . 79 LYS CA . 51341 1 354 . 1 . 1 83 83 LYS CB C 13 34.948 0.3 . 1 . . . . . 79 LYS CB . 51341 1 355 . 1 . 1 83 83 LYS N N 15 119.870 0.3 . 1 . . . . . 79 LYS N . 51341 1 356 . 1 . 1 84 84 PHE H H 1 8.620 0.020 . 1 . . . . . 80 PHE H . 51341 1 357 . 1 . 1 84 84 PHE C C 13 174.141 0.3 . 1 . . . . . 80 PHE C . 51341 1 358 . 1 . 1 84 84 PHE CA C 13 51.117 0.3 . 1 . . . . . 80 PHE CA . 51341 1 359 . 1 . 1 84 84 PHE CB C 13 39.168 0.3 . 1 . . . . . 80 PHE CB . 51341 1 360 . 1 . 1 84 84 PHE N N 15 121.734 0.3 . 1 . . . . . 80 PHE N . 51341 1 361 . 1 . 1 85 85 LYS H H 1 8.462 0.020 . 1 . . . . . 81 LYS H . 51341 1 362 . 1 . 1 85 85 LYS C C 13 173.545 0.3 . 1 . . . . . 81 LYS C . 51341 1 363 . 1 . 1 85 85 LYS CA C 13 51.561 0.3 . 1 . . . . . 81 LYS CA . 51341 1 364 . 1 . 1 85 85 LYS CB C 13 30.728 0.3 . 1 . . . . . 81 LYS CB . 51341 1 365 . 1 . 1 85 85 LYS N N 15 129.298 0.3 . 1 . . . . . 81 LYS N . 51341 1 366 . 1 . 1 86 86 PRO C C 13 175.473 0.3 . 1 . . . . . 82 PRO C . 51341 1 367 . 1 . 1 86 86 PRO CA C 13 63.633 0.3 . 1 . . . . . 82 PRO CA . 51341 1 368 . 1 . 1 87 87 GLY H H 1 8.102 0.020 . 1 . . . . . 83 GLY H . 51341 1 369 . 1 . 1 87 87 GLY C C 13 174.341 0.3 . 1 . . . . . 83 GLY C . 51341 1 370 . 1 . 1 87 87 GLY CA C 13 44.286 0.3 . 1 . . . . . 83 GLY CA . 51341 1 371 . 1 . 1 87 87 GLY N N 15 111.584 0.3 . 1 . . . . . 83 GLY N . 51341 1 372 . 1 . 1 88 88 LYS H H 1 8.505 0.020 . 1 . . . . . 84 LYS H . 51341 1 373 . 1 . 1 88 88 LYS C C 13 180.156 0.3 . 1 . . . . . 84 LYS C . 51341 1 374 . 1 . 1 88 88 LYS CA C 13 57.968 0.3 . 1 . . . . . 84 LYS CA . 51341 1 375 . 1 . 1 88 88 LYS CB C 13 30.892 0.3 . 1 . . . . . 84 LYS CB . 51341 1 376 . 1 . 1 88 88 LYS N N 15 117.603 0.3 . 1 . . . . . 84 LYS N . 51341 1 377 . 1 . 1 89 89 THR H H 1 8.287 0.020 . 1 . . . . . 85 THR H . 51341 1 378 . 1 . 1 89 89 THR C C 13 176.091 0.3 . 1 . . . . . 85 THR C . 51341 1 379 . 1 . 1 89 89 THR CA C 13 62.682 0.3 . 1 . . . . . 85 THR CA . 51341 1 380 . 1 . 1 89 89 THR CB C 13 66.902 0.3 . 1 . . . . . 85 THR CB . 51341 1 381 . 1 . 1 89 89 THR N N 15 119.572 0.3 . 1 . . . . . 85 THR N . 51341 1 382 . 1 . 1 90 90 LEU H H 1 7.293 0.020 . 1 . . . . . 86 LEU H . 51341 1 383 . 1 . 1 90 90 LEU C C 13 178.079 0.3 . 1 . . . . . 86 LEU C . 51341 1 384 . 1 . 1 90 90 LEU CA C 13 56.543 0.3 . 1 . . . . . 86 LEU CA . 51341 1 385 . 1 . 1 90 90 LEU N N 15 122.327 0.3 . 1 . . . . . 86 LEU N . 51341 1 386 . 1 . 1 91 91 LYS H H 1 8.211 0.020 . 1 . . . . . 87 LYS H . 51341 1 387 . 1 . 1 91 91 LYS C C 13 178.832 0.3 . 1 . . . . . 87 LYS C . 51341 1 388 . 1 . 1 91 91 LYS CA C 13 54.707 0.3 . 1 . . . . . 87 LYS CA . 51341 1 389 . 1 . 1 91 91 LYS CB C 13 31.988 0.3 . 1 . . . . . 87 LYS CB . 51341 1 390 . 1 . 1 91 91 LYS N N 15 114.867 0.3 . 1 . . . . . 87 LYS N . 51341 1 391 . 1 . 1 92 92 GLN H H 1 7.948 0.020 . 1 . . . . . 88 GLN H . 51341 1 392 . 1 . 1 92 92 GLN C C 13 177.716 0.3 . 1 . . . . . 88 GLN C . 51341 1 393 . 1 . 1 92 92 GLN CA C 13 57.086 0.3 . 1 . . . . . 88 GLN CA . 51341 1 394 . 1 . 1 92 92 GLN CB C 13 26.233 0.3 . 1 . . . . . 88 GLN CB . 51341 1 395 . 1 . 1 92 92 GLN N N 15 120.018 0.3 . 1 . . . . . 88 GLN N . 51341 1 396 . 1 . 1 93 93 LYS H H 1 8.255 0.020 . 1 . . . . . 89 LYS H . 51341 1 397 . 1 . 1 93 93 LYS C C 13 179.587 0.3 . 1 . . . . . 89 LYS C . 51341 1 398 . 1 . 1 93 93 LYS CA C 13 54.208 0.3 . 1 . . . . . 89 LYS CA . 51341 1 399 . 1 . 1 93 93 LYS CB C 13 30.563 0.3 . 1 . . . . . 89 LYS CB . 51341 1 400 . 1 . 1 93 93 LYS N N 15 117.335 0.3 . 1 . . . . . 89 LYS N . 51341 1 401 . 1 . 1 94 94 VAL H H 1 7.695 0.020 . 1 . . . . . 90 VAL H . 51341 1 402 . 1 . 1 94 94 VAL C C 13 176.863 0.3 . 1 . . . . . 90 VAL C . 51341 1 403 . 1 . 1 94 94 VAL CA C 13 60.189 0.3 . 1 . . . . . 90 VAL CA . 51341 1 404 . 1 . 1 94 94 VAL CB C 13 34.016 0.3 . 1 . . . . . 90 VAL CB . 51341 1 405 . 1 . 1 94 94 VAL N N 15 116.270 0.3 . 1 . . . . . 90 VAL N . 51341 1 406 . 1 . 1 95 95 GLU H H 1 8.160 0.020 . 1 . . . . . 91 GLU H . 51341 1 407 . 1 . 1 95 95 GLU C C 13 176.775 0.3 . 1 . . . . . 91 GLU C . 51341 1 408 . 1 . 1 95 95 GLU CA C 13 54.374 0.3 . 1 . . . . . 91 GLU CA . 51341 1 409 . 1 . 1 95 95 GLU CB C 13 30.837 0.3 . 1 . . . . . 91 GLU CB . 51341 1 410 . 1 . 1 95 95 GLU N N 15 121.878 0.3 . 1 . . . . . 91 GLU N . 51341 1 411 . 1 . 1 96 96 GLU H H 1 8.137 0.020 . 1 . . . . . 92 GLU H . 51341 1 412 . 1 . 1 96 96 GLU C C 13 177.789 0.3 . 1 . . . . . 92 GLU C . 51341 1 413 . 1 . 1 96 96 GLU CA C 13 60.106 0.3 . 1 . . . . . 92 GLU CA . 51341 1 414 . 1 . 1 96 96 GLU CB C 13 28.426 0.3 . 1 . . . . . 92 GLU CB . 51341 1 415 . 1 . 1 96 96 GLU N N 15 117.101 0.3 . 1 . . . . . 92 GLU N . 51341 1 416 . 1 . 1 97 97 GLY H H 1 7.774 0.020 . 1 . . . . . 93 GLY H . 51341 1 417 . 1 . 1 97 97 GLY C C 13 173.276 0.3 . 1 . . . . . 93 GLY C . 51341 1 418 . 1 . 1 97 97 GLY CA C 13 43.992 0.3 . 1 . . . . . 93 GLY CA . 51341 1 419 . 1 . 1 97 97 GLY N N 15 108.230 0.3 . 1 . . . . . 93 GLY N . 51341 1 420 . 1 . 1 98 98 LYS H H 1 7.624 0.020 . 1 . . . . . 94 LYS H . 51341 1 421 . 1 . 1 98 98 LYS C C 13 180.958 0.3 . 1 . . . . . 94 LYS C . 51341 1 422 . 1 . 1 98 98 LYS CA C 13 55.502 0.3 . 1 . . . . . 94 LYS CA . 51341 1 423 . 1 . 1 98 98 LYS CB C 13 31.769 0.3 . 1 . . . . . 94 LYS CB . 51341 1 424 . 1 . 1 98 98 LYS N N 15 124.568 0.3 . 1 . . . . . 94 LYS N . 51341 1 stop_ save_