data_15283 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15283 _Entry.Title ; 13C and 15N Chemical Shift Assignments and Secondary Structure of the B3 Immunoglobulin-Binding Domain of Streptococcal Protein G (GB3) by Magic-Angle Spinning Solid-State NMR Spectroscopy ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-06-05 _Entry.Accession_date 2007-06-05 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solid-state _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.Entry_ID 1 Philippe Nadaud . S. . 15283 2 Jonathan Helmus . J. . 15283 3 Christopher Jaroniec . P. . 15283 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15283 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 272 15283 '15N chemical shifts' 69 15283 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 3 . . 2009-08-12 2007-06-05 update BMRB 'added PubMed ID' 15283 2 . . 2008-10-17 2007-06-05 update BMRB 'complete entry citation' 15283 1 . . 2007-08-22 2007-06-05 original author 'original release' 15283 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5839 'T1, T2, and NOE of GB3' 15283 PDB 1IGD . 15283 PDB 2OED . 15283 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 15283 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19636843 _Citation.Full_citation . _Citation.Title ; 13C and 15N chemical shift assignments and secondary structure of the B3 immunoglobulin-binding domain of streptococcal protein G by magic-angle spinning solid-state NMR spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR Assignments' _Citation.Journal_volume 1 _Citation.Journal_issue 1 _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 117 _Citation.Page_last 120 _Citation.Year 2007 _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.Entry_ID _Citation_author.Citation_ID 1 Philippe Nadaud . S. . 15283 1 2 Jonathan Helmus . J. . 15283 1 3 Christopher Jaroniec . P. . 15283 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID GB3 15283 1 'immunoglobulin-binding domain' 15283 1 'magic-angle spinning' 15283 1 'protein G' 15283 1 'solid-state NMR' 15283 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15283 _Assembly.ID 1 _Assembly.Name GB3 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _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 GB3 1 $GB3 A . yes native no no . . . 15283 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes BMRB 5839 . . . . . . 15283 1 yes PDB 1IGD . . . . . . 15283 1 yes PDB 2OED . . . . . . 15283 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GB3 _Entity.Sf_category entity _Entity.Sf_framecode GB3 _Entity.Entry_ID 15283 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GB3 _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 ; MQYKLVINGKTLKGETTTKA VDAETAEKAFKQYANDNGVD GVWTYDDATKTFTVTE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _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 56 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'B3 Immunoglobulin-Binding Domain of Streptococcal Protein G' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6207.8 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18531 . GB3 . . . . . 100.00 56 100.00 100.00 5.94e-30 . . . . 15283 1 2 no BMRB 2575 . "IgG Fc region-binding protein" . . . . . 100.00 56 98.21 98.21 7.05e-29 . . . . 15283 1 3 no BMRB 25807 . GB3 . . . . . 100.00 56 100.00 100.00 5.94e-30 . . . . 15283 1 4 no PDB 1IGC . "Igg1 Fab Fragment (Mopc21) Complex With Domain Iii Of Protein G From Streptococcus" . . . . . 96.43 61 100.00 100.00 3.17e-28 . . . . 15283 1 5 no PDB 1IGD . "The Third Igg-Binding Domain From Streptococcal Protein G: An Analysis By X-Ray Crystallography Of The Structure Alone And In A" . . . . . 96.43 61 100.00 100.00 3.17e-28 . . . . 15283 1 6 no PDB 1P7E . "Gb3 Solution Structure Obtained By Refinement Of X-Ray Structure With Dipolar Couplings" . . . . . 100.00 56 100.00 100.00 5.94e-30 . . . . 15283 1 7 no PDB 1P7F . "Gb3 Solution Structure Obtained By Refinement Of X-Ray Structure With Dipolar Couplings" . . . . . 100.00 56 100.00 100.00 5.94e-30 . . . . 15283 1 8 no PDB 1PGX . "The 1.66 Angstroms X-Ray Structure Of The B2 Immunoglobulin- Binding Domain Of Streptococcal Protein G And Comparison To The Nm" . . . . . 96.43 83 100.00 100.00 1.58e-28 . . . . 15283 1 9 no PDB 2IGD . "Anisotropic Structure Of Protein G Igg-Binding Domain Iii At 1.1 Angstrom Resolution" . . . . . 96.43 61 100.00 100.00 3.17e-28 . . . . 15283 1 10 no PDB 2IGH . "Determination Of The Solution Structures Of Domains Ii And Iii Of Protein G From Streptococcus By 1h Nmr" . . . . . 96.43 61 100.00 100.00 3.42e-28 . . . . 15283 1 11 no PDB 2LUM . "Three-State Ensemble Obtained From Enoes Of The Third Immunoglobulin Binding Domain Of Protein G (Gb3)" . . . . . 100.00 56 100.00 100.00 5.94e-30 . . . . 15283 1 12 no PDB 2N7J . "Sidechain Chi1 Distribution In B3 Domain Of Protein G From Extensive Sets Of Residual Dipolar Couplings" . . . . . 100.00 56 100.00 100.00 5.94e-30 . . . . 15283 1 13 no PDB 2NMQ . "Simultaneous Determination Of Protein Structure And Dynamics Using Rdcs" . . . . . 96.43 55 100.00 100.00 5.24e-28 . . . . 15283 1 14 no PDB 2OED . "Gb3 Solution Structure Obtained By Refinement Of X-Ray Structure With Dipolar Couplings" . . . . . 100.00 56 100.00 100.00 5.94e-30 . . . . 15283 1 15 no GB AAA26921 . "mag [Streptococcus dysgalactiae]" . . . . . 96.43 413 98.15 100.00 1.03e-26 . . . . 15283 1 16 no GB AAB27024 . "protein G IgG Fc binding domain [Streptococcus sp. CMCC 32138]" . . . . . 96.43 60 98.15 98.15 2.02e-27 . . . . 15283 1 17 no GB ABL60854 . "NTAP(GS) [Expression vector pCeMM-NTAP(GS)-Gw]" . . . . . 96.43 176 100.00 100.00 4.97e-27 . . . . 15283 1 18 no GB ABL60859 . "CTAP(SG) [Expression vector pCeMM-CTAP(SG)-Gw]" . . . . . 96.43 190 100.00 100.00 6.28e-27 . . . . 15283 1 19 no GB ABO76907 . "NTAP(GS) [Expression vector pCeMM-NTAP(GS)]" . . . . . 96.43 176 100.00 100.00 4.97e-27 . . . . 15283 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 15283 1 2 . GLN . 15283 1 3 . TYR . 15283 1 4 . LYS . 15283 1 5 . LEU . 15283 1 6 . VAL . 15283 1 7 . ILE . 15283 1 8 . ASN . 15283 1 9 . GLY . 15283 1 10 . LYS . 15283 1 11 . THR . 15283 1 12 . LEU . 15283 1 13 . LYS . 15283 1 14 . GLY . 15283 1 15 . GLU . 15283 1 16 . THR . 15283 1 17 . THR . 15283 1 18 . THR . 15283 1 19 . LYS . 15283 1 20 . ALA . 15283 1 21 . VAL . 15283 1 22 . ASP . 15283 1 23 . ALA . 15283 1 24 . GLU . 15283 1 25 . THR . 15283 1 26 . ALA . 15283 1 27 . GLU . 15283 1 28 . LYS . 15283 1 29 . ALA . 15283 1 30 . PHE . 15283 1 31 . LYS . 15283 1 32 . GLN . 15283 1 33 . TYR . 15283 1 34 . ALA . 15283 1 35 . ASN . 15283 1 36 . ASP . 15283 1 37 . ASN . 15283 1 38 . GLY . 15283 1 39 . VAL . 15283 1 40 . ASP . 15283 1 41 . GLY . 15283 1 42 . VAL . 15283 1 43 . TRP . 15283 1 44 . THR . 15283 1 45 . TYR . 15283 1 46 . ASP . 15283 1 47 . ASP . 15283 1 48 . ALA . 15283 1 49 . THR . 15283 1 50 . LYS . 15283 1 51 . THR . 15283 1 52 . PHE . 15283 1 53 . THR . 15283 1 54 . VAL . 15283 1 55 . THR . 15283 1 56 . GLU . 15283 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 15283 1 . GLN 2 2 15283 1 . TYR 3 3 15283 1 . LYS 4 4 15283 1 . LEU 5 5 15283 1 . VAL 6 6 15283 1 . ILE 7 7 15283 1 . ASN 8 8 15283 1 . GLY 9 9 15283 1 . LYS 10 10 15283 1 . THR 11 11 15283 1 . LEU 12 12 15283 1 . LYS 13 13 15283 1 . GLY 14 14 15283 1 . GLU 15 15 15283 1 . THR 16 16 15283 1 . THR 17 17 15283 1 . THR 18 18 15283 1 . LYS 19 19 15283 1 . ALA 20 20 15283 1 . VAL 21 21 15283 1 . ASP 22 22 15283 1 . ALA 23 23 15283 1 . GLU 24 24 15283 1 . THR 25 25 15283 1 . ALA 26 26 15283 1 . GLU 27 27 15283 1 . LYS 28 28 15283 1 . ALA 29 29 15283 1 . PHE 30 30 15283 1 . LYS 31 31 15283 1 . GLN 32 32 15283 1 . TYR 33 33 15283 1 . ALA 34 34 15283 1 . ASN 35 35 15283 1 . ASP 36 36 15283 1 . ASN 37 37 15283 1 . GLY 38 38 15283 1 . VAL 39 39 15283 1 . ASP 40 40 15283 1 . GLY 41 41 15283 1 . VAL 42 42 15283 1 . TRP 43 43 15283 1 . THR 44 44 15283 1 . TYR 45 45 15283 1 . ASP 46 46 15283 1 . ASP 47 47 15283 1 . ALA 48 48 15283 1 . THR 49 49 15283 1 . LYS 50 50 15283 1 . THR 51 51 15283 1 . PHE 52 52 15283 1 . THR 53 53 15283 1 . VAL 54 54 15283 1 . THR 55 55 15283 1 . GLU 56 56 15283 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 15283 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $GB3 . 1320 organism . 'Streptococcus Streptococcus sp. (Lancefield Group G)' "Streptococcus sp. 'group G'" . . Bacteria . Streptococcus 'Streptococcus sp. (group G)' . . . . . . . . . . . . . . . . . . . . . 15283 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 15283 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $GB3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . n/a . . . . . . 15283 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15283 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details ; microcrystalline GB3: GB3 (~30 mg/mL) in 50 mM sodium phosphate, pH 6.5, 0.02% (w/v) sodium azide buffer crystallized using 2-methylpentane-2,4-diol, isopropanol, deionized water in a 2:1:1 (v/v) ratio ; _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 GB3 '[U-100% 13C; U-100% 15N]' . . 1 $GB3 . . 20 . . mg . . . . 15283 1 2 2-methylpentane-2,4-diol 'natural abundance' . . . . . . 0.5 . . v/v . . . . 15283 1 3 isopropanol 'natural abundance' . . . . . . 0.25 . . v/v . . . . 15283 1 4 H2O 'natural abundance' . . . . . . 0.25 . . v/v . . . . 15283 1 5 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 15283 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 15283 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 15283 _Sample_condition_list.ID 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 pH 6.5 . pH 15283 1 pressure 1 . atm 15283 1 temperature 278 . K 15283 1 'temperature controller setting' 273 . K 15283 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 15283 _Software.ID 1 _Software.Name VNMRJ _Software.Version 2.1B _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 15283 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15283 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15283 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15283 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15283 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15283 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15283 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15283 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15283 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Varian NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15283 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian 'Varian NMR System' . 500 . . . 15283 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 15283 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D CC (DARR mixing)' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15283 1 2 '2D N(CA)CX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15283 1 3 '2D N(CO)CX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15283 1 4 '3D NCACX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15283 1 5 '3D NCOCX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15283 1 6 '3D CONCA' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15283 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15283 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; All shifts are referenced to the CH peak of solid adamantane at 40.48ppm according to the recommendations of Morcombe and Zilm (J. Magn. Reson. 2003, 162, 479-486). ; 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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 adamantane 'CH carbon' . . . . ppm 40.48 external direct 1.0 'separate tube (no insert) similar to the experimental sample tube' cylindrical 'magic angle' . . n/a 0 . . 15283 1 N 15 adamantane 'CH carbon' . . . . ppm 40.48 external indirect 0.402979946 'separate tube (no insert) similar to the experimental sample tube' cylindrical 'magic angle' . . n/a 0 . . 15283 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15283 _Assigned_chem_shift_list.ID 1 _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 $chemical_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 ; For most resonances the errors in the chemical shifts were derived based upon variations observed in multiple data sets. For those resonances, where the chemical shift was obtained from a single data set, the error was obtained as the peak width at half height divided by the signal to noise ratio. ; _Assigned_chem_shift_list.Details ; The "1 MET N" is an N-terminal (i.e., NH3+) group, and the "LYZ NZ" corresponds to NH3+ group too. ; _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 CC (DARR mixing)' . . . 15283 1 2 '2D N(CA)CX' . . . 15283 1 3 '2D N(CO)CX' . . . 15283 1 4 '3D NCACX' . . . 15283 1 5 '3D NCOCX' . . . 15283 1 6 '3D CONCA' . . . 15283 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET C C 13 170.738 0.03 . 1 . . . . 1 M CO . 15283 1 2 . 1 1 1 1 MET CA C 13 54.939 0.07 . 1 . . . . 1 M CA . 15283 1 3 . 1 1 1 1 MET CB C 13 33.517 0.04 . 1 . . . . 1 M CB . 15283 1 4 . 1 1 1 1 MET CE C 13 15.949 0.04 . 1 . . . . 1 M CE . 15283 1 5 . 1 1 1 1 MET CG C 13 30.363 0.04 . 1 . . . . 1 M CG . 15283 1 6 . 1 1 1 1 MET N N 15 38.953 0.08 . 1 . . . . 1 M N . 15283 1 7 . 1 1 2 2 GLN C C 13 174.788 0.10 . 1 . . . . 2 Q CO . 15283 1 8 . 1 1 2 2 GLN CA C 13 54.712 0.11 . 1 . . . . 2 Q CA . 15283 1 9 . 1 1 2 2 GLN CB C 13 31.174 0.11 . 1 . . . . 2 Q CB . 15283 1 10 . 1 1 2 2 GLN CD C 13 178.854 0.04 . 1 . . . . 2 Q CD . 15283 1 11 . 1 1 2 2 GLN CG C 13 34.519 0.15 . 1 . . . . 2 Q CG . 15283 1 12 . 1 1 2 2 GLN N N 15 124.292 0.23 . 1 . . . . 2 Q N . 15283 1 13 . 1 1 2 2 GLN NE2 N 15 113.368 0.05 . 1 . . . . 2 Q NE . 15283 1 14 . 1 1 3 3 TYR C C 13 175.058 0.09 . 1 . . . . 3 Y CO . 15283 1 15 . 1 1 3 3 TYR CA C 13 56.652 0.05 . 1 . . . . 3 Y CA . 15283 1 16 . 1 1 3 3 TYR CB C 13 43.226 0.09 . 1 . . . . 3 Y CB . 15283 1 17 . 1 1 3 3 TYR CD1 C 13 133.291 0.13 . 3 . . . . 3 Y CD . 15283 1 18 . 1 1 3 3 TYR CD2 C 13 133.291 0.13 . 3 . . . . 3 Y CD . 15283 1 19 . 1 1 3 3 TYR CE1 C 13 118.437 0.10 . 3 . . . . 3 Y CE . 15283 1 20 . 1 1 3 3 TYR CE2 C 13 118.437 0.10 . 3 . . . . 3 Y CE . 15283 1 21 . 1 1 3 3 TYR CG C 13 129.713 0.48 . 1 . . . . 3 Y CG . 15283 1 22 . 1 1 3 3 TYR CZ C 13 157.954 0.09 . 1 . . . . 3 Y CZ . 15283 1 23 . 1 1 3 3 TYR N N 15 120.438 0.07 . 1 . . . . 3 Y N . 15283 1 24 . 1 1 4 4 LYS C C 13 172.857 0.11 . 1 . . . . 4 K CO . 15283 1 25 . 1 1 4 4 LYS CA C 13 54.904 0.05 . 1 . . . . 4 K CA . 15283 1 26 . 1 1 4 4 LYS CB C 13 35.753 0.01 . 1 . . . . 4 K CB . 15283 1 27 . 1 1 4 4 LYS CD C 13 28.730 0.05 . 1 . . . . 4 K CD . 15283 1 28 . 1 1 4 4 LYS CE C 13 41.951 0.01 . 1 . . . . 4 K CE . 15283 1 29 . 1 1 4 4 LYS CG C 13 25.499 0.05 . 1 . . . . 4 K CG . 15283 1 30 . 1 1 4 4 LYS N N 15 123.878 0.08 . 1 . . . . 4 K N . 15283 1 31 . 1 1 4 4 LYS NZ N 15 32.651 0.03 . 1 . . . . 4 K NZ . 15283 1 32 . 1 1 5 5 LEU C C 13 174.226 0.03 . 1 . . . . 5 L CO . 15283 1 33 . 1 1 5 5 LEU CA C 13 52.709 0.08 . 1 . . . . 5 L CA . 15283 1 34 . 1 1 5 5 LEU CB C 13 42.464 0.06 . 1 . . . . 5 L CB . 15283 1 35 . 1 1 5 5 LEU CD1 C 13 25.159 0.01 . 2 . . . . 5 L CD1 . 15283 1 36 . 1 1 5 5 LEU CD2 C 13 24.753 0.04 . 2 . . . . 5 L CD2 . 15283 1 37 . 1 1 5 5 LEU CG C 13 26.699 0.07 . 1 . . . . 5 L CG . 15283 1 38 . 1 1 5 5 LEU N N 15 126.781 0.05 . 1 . . . . 5 L N . 15283 1 39 . 1 1 6 6 VAL C C 13 174.551 0.07 . 1 . . . . 6 V CO . 15283 1 40 . 1 1 6 6 VAL CA C 13 61.465 0.03 . 1 . . . . 6 V CA . 15283 1 41 . 1 1 6 6 VAL CB C 13 32.316 0.07 . 1 . . . . 6 V CB . 15283 1 42 . 1 1 6 6 VAL CG1 C 13 21.214 0.04 . 2 . . . . 6 V CG1 . 15283 1 43 . 1 1 6 6 VAL CG2 C 13 20.810 0.03 . 2 . . . . 6 V CG2 . 15283 1 44 . 1 1 6 6 VAL N N 15 127.520 0.04 . 1 . . . . 6 V N . 15283 1 45 . 1 1 7 7 ILE C C 13 174.335 0.09 . 1 . . . . 7 I CO . 15283 1 46 . 1 1 7 7 ILE CA C 13 59.814 0.05 . 1 . . . . 7 I CA . 15283 1 47 . 1 1 7 7 ILE CB C 13 40.370 0.17 . 1 . . . . 7 I CB . 15283 1 48 . 1 1 7 7 ILE CD1 C 13 15.436 0.02 . 1 . . . . 7 I CD . 15283 1 49 . 1 1 7 7 ILE CG1 C 13 28.161 0.05 . 1 . . . . 7 I CG1 . 15283 1 50 . 1 1 7 7 ILE CG2 C 13 18.515 0.06 . 1 . . . . 7 I CG2 . 15283 1 51 . 1 1 7 7 ILE N N 15 125.912 0.06 . 1 . . . . 7 I N . 15283 1 52 . 1 1 8 8 ASN C C 13 175.624 0.13 . 1 . . . . 8 N CO . 15283 1 53 . 1 1 8 8 ASN CA C 13 50.309 0.04 . 1 . . . . 8 N CA . 15283 1 54 . 1 1 8 8 ASN CB C 13 38.286 0.07 . 1 . . . . 8 N CB . 15283 1 55 . 1 1 8 8 ASN CG C 13 176.385 0.04 . 1 . . . . 8 N CG . 15283 1 56 . 1 1 8 8 ASN N N 15 127.348 0.07 . 1 . . . . 8 N N . 15283 1 57 . 1 1 8 8 ASN ND2 N 15 111.757 0.08 . 1 . . . . 8 N ND . 15283 1 58 . 1 1 9 9 GLY C C 13 173.159 0.10 . 1 . . . . 9 G CO . 15283 1 59 . 1 1 9 9 GLY CA C 13 43.762 0.03 . 1 . . . . 9 G CA . 15283 1 60 . 1 1 9 9 GLY N N 15 110.474 0.05 . 1 . . . . 9 G N . 15283 1 61 . 1 1 10 10 LYS C C 13 178.948 0.07 . 1 . . . . 10 K CO . 15283 1 62 . 1 1 10 10 LYS CA C 13 58.688 0.04 . 1 . . . . 10 K CA . 15283 1 63 . 1 1 10 10 LYS CB C 13 32.069 0.02 . 1 . . . . 10 K CB . 15283 1 64 . 1 1 10 10 LYS CD C 13 28.547 0.08 . 1 . . . . 10 K CD . 15283 1 65 . 1 1 10 10 LYS CE C 13 43.847 0.07 . 1 . . . . 10 K CE . 15283 1 66 . 1 1 10 10 LYS CG C 13 24.875 0.11 . 1 . . . . 10 K CG . 15283 1 67 . 1 1 10 10 LYS N N 15 119.420 0.08 . 1 . . . . 10 K N . 15283 1 68 . 1 1 10 10 LYS NZ N 15 32.825 0.05 . 1 . . . . 10 K NZ . 15283 1 69 . 1 1 11 11 THR C C 13 172.644 0.06 . 1 . . . . 11 T CO . 15283 1 70 . 1 1 11 11 THR CA C 13 61.636 0.04 . 1 . . . . 11 T CA . 15283 1 71 . 1 1 11 11 THR CB C 13 69.096 0.06 . 1 . . . . 11 T CB . 15283 1 72 . 1 1 11 11 THR CG2 C 13 21.572 0.03 . 1 . . . . 11 T CG . 15283 1 73 . 1 1 11 11 THR N N 15 106.292 0.05 . 1 . . . . 11 T N . 15283 1 74 . 1 1 12 12 LEU C C 13 173.983 0.08 . 1 . . . . 12 L CO . 15283 1 75 . 1 1 12 12 LEU CA C 13 54.105 0.13 . 1 . . . . 12 L CA . 15283 1 76 . 1 1 12 12 LEU CB C 13 42.245 0.04 . 1 . . . . 12 L CB . 15283 1 77 . 1 1 12 12 LEU CD1 C 13 24.864 0.05 . 2 . . . . 12 L CD1 . 15283 1 78 . 1 1 12 12 LEU CD2 C 13 23.954 0.03 . 2 . . . . 12 L CD2 . 15283 1 79 . 1 1 12 12 LEU CG C 13 27.914 0.04 . 1 . . . . 12 L CG . 15283 1 80 . 1 1 12 12 LEU N N 15 128.267 0.05 . 1 . . . . 12 L N . 15283 1 81 . 1 1 13 13 LYS C C 13 175.625 0.09 . 1 . . . . 13 K CO . 15283 1 82 . 1 1 13 13 LYS CA C 13 53.554 0.06 . 1 . . . . 13 K CA . 15283 1 83 . 1 1 13 13 LYS CB C 13 39.030 0.05 . 1 . . . . 13 K CB . 15283 1 84 . 1 1 13 13 LYS CD C 13 30.152 0.05 . 1 . . . . 13 K CD . 15283 1 85 . 1 1 13 13 LYS CE C 13 42.565 0.03 . 1 . . . . 13 K CE . 15283 1 86 . 1 1 13 13 LYS CG C 13 26.665 0.06 . 1 . . . . 13 K CG . 15283 1 87 . 1 1 13 13 LYS N N 15 121.625 0.10 . 1 . . . . 13 K N . 15283 1 88 . 1 1 13 13 LYS NZ N 15 30.706 0.04 . 1 . . . . 13 K NZ . 15283 1 89 . 1 1 14 14 GLY C C 13 170.784 0.10 . 1 . . . . 14 G CO . 15283 1 90 . 1 1 14 14 GLY CA C 13 44.266 0.07 . 1 . . . . 14 G CA . 15283 1 91 . 1 1 14 14 GLY N N 15 105.217 0.04 . 1 . . . . 14 G N . 15283 1 92 . 1 1 15 15 GLU C C 13 173.305 0.09 . 1 . . . . 15 E CO . 15283 1 93 . 1 1 15 15 GLU CA C 13 53.364 0.03 . 1 . . . . 15 E CA . 15283 1 94 . 1 1 15 15 GLU CB C 13 34.990 0.07 . 1 . . . . 15 E CB . 15283 1 95 . 1 1 15 15 GLU CD C 13 182.600 0.05 . 1 . . . . 15 E CD . 15283 1 96 . 1 1 15 15 GLU CG C 13 36.392 0.11 . 1 . . . . 15 E CG . 15283 1 97 . 1 1 15 15 GLU N N 15 121.306 0.04 . 1 . . . . 15 E N . 15283 1 98 . 1 1 16 16 THR C C 13 172.322 0.07 . 1 . . . . 16 T CO . 15283 1 99 . 1 1 16 16 THR CA C 13 60.144 0.10 . 1 . . . . 16 T CA . 15283 1 100 . 1 1 16 16 THR CB C 13 69.625 0.05 . 1 . . . . 16 T CB . 15283 1 101 . 1 1 16 16 THR CG2 C 13 19.299 0.02 . 1 . . . . 16 T CG . 15283 1 102 . 1 1 16 16 THR N N 15 113.082 0.04 . 1 . . . . 16 T N . 15283 1 103 . 1 1 17 17 THR C C 13 172.111 0.06 . 1 . . . . 17 T CO . 15283 1 104 . 1 1 17 17 THR CA C 13 58.747 0.05 . 1 . . . . 17 T CA . 15283 1 105 . 1 1 17 17 THR CB C 13 71.602 0.05 . 1 . . . . 17 T CB . 15283 1 106 . 1 1 17 17 THR CG2 C 13 20.198 0.04 . 1 . . . . 17 T CG . 15283 1 107 . 1 1 17 17 THR N N 15 113.552 0.06 . 1 . . . . 17 T N . 15283 1 108 . 1 1 18 18 THR C C 13 171.310 0.04 . 1 . . . . 18 T CO . 15283 1 109 . 1 1 18 18 THR CA C 13 61.191 0.06 . 1 . . . . 18 T CA . 15283 1 110 . 1 1 18 18 THR CB C 13 69.962 0.06 . 1 . . . . 18 T CB . 15283 1 111 . 1 1 18 18 THR CG2 C 13 18.518 0.06 . 1 . . . . 18 T CG . 15283 1 112 . 1 1 18 18 THR N N 15 114.977 0.05 . 1 . . . . 18 T N . 15283 1 113 . 1 1 19 19 LYS C C 13 175.775 0.14 . 1 . . . . 19 K CO . 15283 1 114 . 1 1 19 19 LYS CA C 13 55.202 0.08 . 1 . . . . 19 K CA . 15283 1 115 . 1 1 19 19 LYS CB C 13 33.468 0.07 . 1 . . . . 19 K CB . 15283 1 116 . 1 1 19 19 LYS CD C 13 29.280 0.02 . 1 . . . . 19 K CD . 15283 1 117 . 1 1 19 19 LYS CE C 13 41.920 0.01 . 1 . . . . 19 K CE . 15283 1 118 . 1 1 19 19 LYS CG C 13 25.554 0.07 . 1 . . . . 19 K CG . 15283 1 119 . 1 1 19 19 LYS N N 15 125.889 0.08 . 1 . . . . 19 K N . 15283 1 120 . 1 1 19 19 LYS NZ N 15 32.952 0.13 . 1 . . . . 19 K NZ . 15283 1 121 . 1 1 20 20 ALA C C 13 177.199 0.05 . 1 . . . . 20 A CO . 15283 1 122 . 1 1 20 20 ALA CA C 13 50.788 0.05 . 1 . . . . 20 A CA . 15283 1 123 . 1 1 20 20 ALA CB C 13 23.114 0.03 . 1 . . . . 20 A CB . 15283 1 124 . 1 1 20 20 ALA N N 15 124.468 0.08 . 1 . . . . 20 A N . 15283 1 125 . 1 1 21 21 VAL C C 13 174.404 0.06 . 1 . . . . 21 V CO . 15283 1 126 . 1 1 21 21 VAL CA C 13 62.873 0.06 . 1 . . . . 21 V CA . 15283 1 127 . 1 1 21 21 VAL CB C 13 32.001 0.05 . 1 . . . . 21 V CB . 15283 1 128 . 1 1 21 21 VAL CG1 C 13 23.188 0.06 . 2 . . . . 21 V CG1 . 15283 1 129 . 1 1 21 21 VAL CG2 C 13 21.432 0.08 . 2 . . . . 21 V CG2 . 15283 1 130 . 1 1 21 21 VAL N N 15 116.242 0.12 . 1 . . . . 21 V N . 15283 1 131 . 1 1 22 22 ASP C C 13 174.608 0.09 . 1 . . . . 22 D CO . 15283 1 132 . 1 1 22 22 ASP CA C 13 52.139 0.07 . 1 . . . . 22 D CA . 15283 1 133 . 1 1 22 22 ASP CB C 13 42.187 0.04 . 1 . . . . 22 D CB . 15283 1 134 . 1 1 22 22 ASP CG C 13 179.344 0.05 . 1 . . . . 22 D CG . 15283 1 135 . 1 1 22 22 ASP N N 15 114.718 0.04 . 1 . . . . 22 D N . 15283 1 136 . 1 1 23 23 ALA C C 13 179.249 0.11 . 1 . . . . 23 A CO . 15283 1 137 . 1 1 23 23 ALA CA C 13 54.312 0.09 . 1 . . . . 23 A CA . 15283 1 138 . 1 1 23 23 ALA CB C 13 17.776 0.06 . 1 . . . . 23 A CB . 15283 1 139 . 1 1 23 23 ALA N N 15 121.172 0.06 . 1 . . . . 23 A N . 15283 1 140 . 1 1 24 24 GLU C C 13 178.617 0.09 . 1 . . . . 24 E CO . 15283 1 141 . 1 1 24 24 GLU CA C 13 58.924 0.06 . 1 . . . . 24 E CA . 15283 1 142 . 1 1 24 24 GLU CB C 13 28.820 0.02 . 1 . . . . 24 E CB . 15283 1 143 . 1 1 24 24 GLU CD C 13 182.762 0.01 . 1 . . . . 24 E CD . 15283 1 144 . 1 1 24 24 GLU CG C 13 36.100 0.04 . 1 . . . . 24 E CG . 15283 1 145 . 1 1 24 24 GLU N N 15 118.969 0.04 . 1 . . . . 24 E N . 15283 1 146 . 1 1 25 25 THR C C 13 176.560 0.06 . 1 . . . . 25 T CO . 15283 1 147 . 1 1 25 25 THR CA C 13 66.758 0.08 . 1 . . . . 25 T CA . 15283 1 148 . 1 1 25 25 THR CB C 13 67.729 0.03 . 1 . . . . 25 T CB . 15283 1 149 . 1 1 25 25 THR CG2 C 13 21.765 0.05 . 1 . . . . 25 T CG . 15283 1 150 . 1 1 25 25 THR N N 15 117.104 0.04 . 1 . . . . 25 T N . 15283 1 151 . 1 1 26 26 ALA C C 13 176.746 0.19 . 1 . . . . 26 A CO . 15283 1 152 . 1 1 26 26 ALA CA C 13 54.530 0.09 . 1 . . . . 26 A CA . 15283 1 153 . 1 1 26 26 ALA CB C 13 17.221 0.04 . 1 . . . . 26 A CB . 15283 1 154 . 1 1 26 26 ALA N N 15 124.120 0.07 . 1 . . . . 26 A N . 15283 1 155 . 1 1 27 27 GLU C C 13 177.691 0.12 . 1 . . . . 27 E CO . 15283 1 156 . 1 1 27 27 GLU CA C 13 59.201 0.06 . 1 . . . . 27 E CA . 15283 1 157 . 1 1 27 27 GLU CB C 13 28.831 0.03 . 1 . . . . 27 E CB . 15283 1 158 . 1 1 27 27 GLU CD C 13 181.127 0.11 . 1 . . . . 27 E CD . 15283 1 159 . 1 1 27 27 GLU CG C 13 35.626 0.03 . 1 . . . . 27 E CG . 15283 1 160 . 1 1 27 27 GLU N N 15 117.137 0.06 . 1 . . . . 27 E N . 15283 1 161 . 1 1 28 28 LYS C C 13 178.909 0.11 . 1 . . . . 28 K CO . 15283 1 162 . 1 1 28 28 LYS CA C 13 59.298 0.04 . 1 . . . . 28 K CA . 15283 1 163 . 1 1 28 28 LYS CB C 13 32.131 0.05 . 1 . . . . 28 K CB . 15283 1 164 . 1 1 28 28 LYS CD C 13 28.980 0.08 . 1 . . . . 28 K CD . 15283 1 165 . 1 1 28 28 LYS CE C 13 41.943 0.01 . 1 . . . . 28 K CE . 15283 1 166 . 1 1 28 28 LYS CG C 13 25.334 0.03 . 1 . . . . 28 K CG . 15283 1 167 . 1 1 28 28 LYS N N 15 117.079 0.07 . 1 . . . . 28 K N . 15283 1 168 . 1 1 28 28 LYS NZ N 15 32.535 0.01 . 1 . . . . 28 K NZ . 15283 1 169 . 1 1 29 29 ALA C C 13 180.939 0.08 . 1 . . . . 29 A CO . 15283 1 170 . 1 1 29 29 ALA CA C 13 54.500 0.05 . 1 . . . . 29 A CA . 15283 1 171 . 1 1 29 29 ALA CB C 13 17.651 0.03 . 1 . . . . 29 A CB . 15283 1 172 . 1 1 29 29 ALA N N 15 121.433 0.07 . 1 . . . . 29 A N . 15283 1 173 . 1 1 30 30 PHE C C 13 178.440 0.03 . 1 . . . . 30 F CO . 15283 1 174 . 1 1 30 30 PHE CA C 13 57.041 0.07 . 1 . . . . 30 F CA . 15283 1 175 . 1 1 30 30 PHE CB C 13 37.241 0.03 . 1 . . . . 30 F CB . 15283 1 176 . 1 1 30 30 PHE CD1 C 13 130.361 0.20 . 3 . . . . 30 F CD . 15283 1 177 . 1 1 30 30 PHE CD2 C 13 130.361 0.20 . 3 . . . . 30 F CD . 15283 1 178 . 1 1 30 30 PHE CE1 C 13 130.201 0.22 . 3 . . . . 30 F CE . 15283 1 179 . 1 1 30 30 PHE CE2 C 13 130.201 0.22 . 3 . . . . 30 F CE . 15283 1 180 . 1 1 30 30 PHE CG C 13 137.652 0.34 . 1 . . . . 30 F CG . 15283 1 181 . 1 1 30 30 PHE N N 15 117.677 0.05 . 1 . . . . 30 F N . 15283 1 182 . 1 1 31 31 LYS C C 13 180.032 0.08 . 1 . . . . 31 K CO . 15283 1 183 . 1 1 31 31 LYS CA C 13 59.956 0.03 . 1 . . . . 31 K CA . 15283 1 184 . 1 1 31 31 LYS CB C 13 31.675 0.03 . 1 . . . . 31 K CB . 15283 1 185 . 1 1 31 31 LYS CD C 13 29.088 0.04 . 1 . . . . 31 K CD . 15283 1 186 . 1 1 31 31 LYS CE C 13 40.765 0.05 . 1 . . . . 31 K CE . 15283 1 187 . 1 1 31 31 LYS CG C 13 26.528 0.07 . 1 . . . . 31 K CG . 15283 1 188 . 1 1 31 31 LYS N N 15 121.489 0.06 . 1 . . . . 31 K N . 15283 1 189 . 1 1 31 31 LYS NZ N 15 31.870 0.03 . 1 . . . . 31 K NZ . 15283 1 190 . 1 1 32 32 GLN C C 13 176.876 0.15 . 1 . . . . 32 Q CO . 15283 1 191 . 1 1 32 32 GLN CA C 13 59.140 0.08 . 1 . . . . 32 Q CA . 15283 1 192 . 1 1 32 32 GLN CB C 13 27.942 0.05 . 1 . . . . 32 Q CB . 15283 1 193 . 1 1 32 32 GLN CD C 13 179.970 0.08 . 1 . . . . 32 Q CD . 15283 1 194 . 1 1 32 32 GLN CG C 13 33.621 0.16 . 1 . . . . 32 Q CG . 15283 1 195 . 1 1 32 32 GLN N N 15 120.756 0.06 . 1 . . . . 32 Q N . 15283 1 196 . 1 1 32 32 GLN NE2 N 15 112.200 0.07 . 1 . . . . 32 Q NE . 15283 1 197 . 1 1 33 33 TYR C C 13 178.376 0.10 . 1 . . . . 33 Y CO . 15283 1 198 . 1 1 33 33 TYR CA C 13 61.234 0.07 . 1 . . . . 33 Y CA . 15283 1 199 . 1 1 33 33 TYR CB C 13 37.064 0.06 . 1 . . . . 33 Y CB . 15283 1 200 . 1 1 33 33 TYR CD1 C 13 132.729 0.14 . 3 . . . . 33 Y CD . 15283 1 201 . 1 1 33 33 TYR CD2 C 13 132.729 0.14 . 3 . . . . 33 Y CD . 15283 1 202 . 1 1 33 33 TYR CE1 C 13 118.661 0.08 . 3 . . . . 33 Y CE . 15283 1 203 . 1 1 33 33 TYR CE2 C 13 118.661 0.08 . 3 . . . . 33 Y CE . 15283 1 204 . 1 1 33 33 TYR CG C 13 130.064 0.17 . 1 . . . . 33 Y CG . 15283 1 205 . 1 1 33 33 TYR CZ C 13 158.356 0.14 . 1 . . . . 33 Y CZ . 15283 1 206 . 1 1 33 33 TYR N N 15 120.314 0.04 . 1 . . . . 33 Y N . 15283 1 207 . 1 1 34 34 ALA C C 13 178.900 0.15 . 1 . . . . 34 A CO . 15283 1 208 . 1 1 34 34 ALA CA C 13 55.625 0.04 . 1 . . . . 34 A CA . 15283 1 209 . 1 1 34 34 ALA CB C 13 17.717 0.03 . 1 . . . . 34 A CB . 15283 1 210 . 1 1 34 34 ALA N N 15 121.579 0.06 . 1 . . . . 34 A N . 15283 1 211 . 1 1 35 35 ASN C C 13 178.310 0.04 . 1 . . . . 35 N CO . 15283 1 212 . 1 1 35 35 ASN CA C 13 57.221 0.06 . 1 . . . . 35 N CA . 15283 1 213 . 1 1 35 35 ASN CB C 13 39.891 0.08 . 1 . . . . 35 N CB . 15283 1 214 . 1 1 35 35 ASN CG C 13 176.485 0.03 . 1 . . . . 35 N CG . 15283 1 215 . 1 1 35 35 ASN N N 15 116.263 0.06 . 1 . . . . 35 N N . 15283 1 216 . 1 1 35 35 ASN ND2 N 15 119.100 0.05 . 1 . . . . 35 N ND . 15283 1 217 . 1 1 36 36 ASP C C 13 175.943 0.02 . 1 . . . . 36 D CO . 15283 1 218 . 1 1 36 36 ASP CA C 13 56.340 0.12 . 1 . . . . 36 D CA . 15283 1 219 . 1 1 36 36 ASP CB C 13 39.120 0.13 . 1 . . . . 36 D CB . 15283 1 220 . 1 1 36 36 ASP CG C 13 177.325 0.06 . 1 . . . . 36 D CG . 15283 1 221 . 1 1 36 36 ASP N N 15 118.100 0.06 . 1 . . . . 36 D N . 15283 1 222 . 1 1 37 37 ASN C C 13 174.240 0.11 . 1 . . . . 37 N CO . 15283 1 223 . 1 1 37 37 ASN CA C 13 53.066 0.04 . 1 . . . . 37 N CA . 15283 1 224 . 1 1 37 37 ASN CB C 13 39.953 0.08 . 1 . . . . 37 N CB . 15283 1 225 . 1 1 37 37 ASN CG C 13 177.000 0.05 . 1 . . . . 37 N CG . 15283 1 226 . 1 1 37 37 ASN N N 15 113.732 0.13 . 1 . . . . 37 N N . 15283 1 227 . 1 1 37 37 ASN ND2 N 15 116.575 0.03 . 1 . . . . 37 N ND . 15283 1 228 . 1 1 38 38 GLY C C 13 173.925 0.09 . 1 . . . . 38 G CO . 15283 1 229 . 1 1 38 38 GLY CA C 13 46.785 0.05 . 1 . . . . 38 G CA . 15283 1 230 . 1 1 38 38 GLY N N 15 107.500 0.17 . 1 . . . . 38 G N . 15283 1 231 . 1 1 39 39 VAL C C 13 175.098 0.08 . 1 . . . . 39 V CO . 15283 1 232 . 1 1 39 39 VAL CA C 13 61.476 0.03 . 1 . . . . 39 V CA . 15283 1 233 . 1 1 39 39 VAL CB C 13 31.782 0.05 . 1 . . . . 39 V CB . 15283 1 234 . 1 1 39 39 VAL CG1 C 13 21.963 0.04 . 2 . . . . 39 V CG1 . 15283 1 235 . 1 1 39 39 VAL CG2 C 13 21.132 0.03 . 2 . . . . 39 V CG2 . 15283 1 236 . 1 1 39 39 VAL N N 15 121.661 0.06 . 1 . . . . 39 V N . 15283 1 237 . 1 1 40 40 ASP C C 13 174.450 0.06 . 1 . . . . 40 D CO . 15283 1 238 . 1 1 40 40 ASP CA C 13 52.511 0.03 . 1 . . . . 40 D CA . 15283 1 239 . 1 1 40 40 ASP CB C 13 41.099 0.05 . 1 . . . . 40 D CB . 15283 1 240 . 1 1 40 40 ASP CG C 13 180.322 0.12 . 1 . . . . 40 D CG . 15283 1 241 . 1 1 40 40 ASP N N 15 131.802 0.05 . 1 . . . . 40 D N . 15283 1 242 . 1 1 41 41 GLY C C 13 172.877 0.09 . 1 . . . . 41 G CO . 15283 1 243 . 1 1 41 41 GLY CA C 13 44.451 0.07 . 1 . . . . 41 G CA . 15283 1 244 . 1 1 41 41 GLY N N 15 107.991 0.04 . 1 . . . . 41 G N . 15283 1 245 . 1 1 42 42 VAL C C 13 176.369 0.09 . 1 . . . . 42 V CO . 15283 1 246 . 1 1 42 42 VAL CA C 13 59.310 0.04 . 1 . . . . 42 V CA . 15283 1 247 . 1 1 42 42 VAL CB C 13 33.247 0.04 . 1 . . . . 42 V CB . 15283 1 248 . 1 1 42 42 VAL CG1 C 13 22.361 0.04 . 2 . . . . 42 V CG1 . 15283 1 249 . 1 1 42 42 VAL CG2 C 13 18.843 0.04 . 2 . . . . 42 V CG2 . 15283 1 250 . 1 1 42 42 VAL N N 15 111.505 0.05 . 1 . . . . 42 V N . 15283 1 251 . 1 1 43 43 TRP C C 13 178.400 0.10 . 1 . . . . 43 W CO . 15283 1 252 . 1 1 43 43 TRP CA C 13 57.736 0.04 . 1 . . . . 43 W CA . 15283 1 253 . 1 1 43 43 TRP CB C 13 33.855 0.09 . 1 . . . . 43 W CB . 15283 1 254 . 1 1 43 43 TRP CD1 C 13 126.090 0.01 . 1 . . . . 43 W CD1 . 15283 1 255 . 1 1 43 43 TRP CD2 C 13 129.905 0.11 . 1 . . . . 43 W CD2 . 15283 1 256 . 1 1 43 43 TRP CE2 C 13 138.478 0.12 . 1 . . . . 43 W CE2 . 15283 1 257 . 1 1 43 43 TRP CE3 C 13 119.237 0.07 . 1 . . . . 43 W CE3 . 15283 1 258 . 1 1 43 43 TRP CG C 13 111.983 0.09 . 1 . . . . 43 W CG . 15283 1 259 . 1 1 43 43 TRP CH2 C 13 122.845 0.15 . 1 . . . . 43 W CH2 . 15283 1 260 . 1 1 43 43 TRP CZ2 C 13 114.457 0.02 . 1 . . . . 43 W CZ2 . 15283 1 261 . 1 1 43 43 TRP CZ3 C 13 120.536 0.11 . 1 . . . . 43 W CZ3 . 15283 1 262 . 1 1 43 43 TRP N N 15 122.581 0.06 . 1 . . . . 43 W N . 15283 1 263 . 1 1 43 43 TRP NE1 N 15 130.861 0.08 . 1 . . . . 43 W NE1 . 15283 1 264 . 1 1 44 44 THR C C 13 174.340 0.09 . 1 . . . . 44 T CO . 15283 1 265 . 1 1 44 44 THR CA C 13 60.251 0.03 . 1 . . . . 44 T CA . 15283 1 266 . 1 1 44 44 THR CB C 13 72.720 0.03 . 1 . . . . 44 T CB . 15283 1 267 . 1 1 44 44 THR CG2 C 13 20.771 0.02 . 1 . . . . 44 T CG . 15283 1 268 . 1 1 44 44 THR N N 15 110.883 0.05 . 1 . . . . 44 T N . 15283 1 269 . 1 1 45 45 TYR C C 13 172.422 0.09 . 1 . . . . 45 Y CO . 15283 1 270 . 1 1 45 45 TYR CA C 13 57.691 0.08 . 1 . . . . 45 Y CA . 15283 1 271 . 1 1 45 45 TYR CB C 13 41.935 0.04 . 1 . . . . 45 Y CB . 15283 1 272 . 1 1 45 45 TYR CD1 C 13 132.169 0.12 . 3 . . . . 45 Y CD . 15283 1 273 . 1 1 45 45 TYR CD2 C 13 132.169 0.12 . 3 . . . . 45 Y CD . 15283 1 274 . 1 1 45 45 TYR CE1 C 13 117.285 0.15 . 3 . . . . 45 Y CE . 15283 1 275 . 1 1 45 45 TYR CE2 C 13 117.285 0.15 . 3 . . . . 45 Y CE . 15283 1 276 . 1 1 45 45 TYR CG C 13 128.443 0.13 . 1 . . . . 45 Y CG . 15283 1 277 . 1 1 45 45 TYR CZ C 13 157.317 0.14 . 1 . . . . 45 Y CZ . 15283 1 278 . 1 1 45 45 TYR N N 15 117.001 0.06 . 1 . . . . 45 Y N . 15283 1 279 . 1 1 46 46 ASP C C 13 176.422 0.11 . 1 . . . . 46 D CO . 15283 1 280 . 1 1 46 46 ASP CA C 13 50.787 0.06 . 1 . . . . 46 D CA . 15283 1 281 . 1 1 46 46 ASP CB C 13 42.364 0.06 . 1 . . . . 46 D CB . 15283 1 282 . 1 1 46 46 ASP CG C 13 179.600 0.15 . 1 . . . . 46 D CG . 15283 1 283 . 1 1 46 46 ASP N N 15 126.251 0.09 . 1 . . . . 46 D N . 15283 1 284 . 1 1 47 47 ASP C C 13 177.382 0.09 . 1 . . . . 47 D CO . 15283 1 285 . 1 1 47 47 ASP CA C 13 54.919 0.02 . 1 . . . . 47 D CA . 15283 1 286 . 1 1 47 47 ASP CB C 13 42.736 0.06 . 1 . . . . 47 D CB . 15283 1 287 . 1 1 47 47 ASP CG C 13 179.044 0.04 . 1 . . . . 47 D CG . 15283 1 288 . 1 1 47 47 ASP N N 15 122.994 0.03 . 1 . . . . 47 D N . 15283 1 289 . 1 1 48 48 ALA C C 13 179.128 0.07 . 1 . . . . 48 A CO . 15283 1 290 . 1 1 48 48 ALA CA C 13 53.844 0.03 . 1 . . . . 48 A CA . 15283 1 291 . 1 1 48 48 ALA CB C 13 18.775 0.04 . 1 . . . . 48 A CB . 15283 1 292 . 1 1 48 48 ALA N N 15 118.377 0.05 . 1 . . . . 48 A N . 15283 1 293 . 1 1 49 49 THR C C 13 175.899 0.09 . 1 . . . . 49 T CO . 15283 1 294 . 1 1 49 49 THR CA C 13 59.642 0.05 . 1 . . . . 49 T CA . 15283 1 295 . 1 1 49 49 THR CB C 13 69.833 0.04 . 1 . . . . 49 T CB . 15283 1 296 . 1 1 49 49 THR CG2 C 13 21.242 0.04 . 1 . . . . 49 T CG . 15283 1 297 . 1 1 49 49 THR N N 15 101.505 0.04 . 1 . . . . 49 T N . 15283 1 298 . 1 1 50 50 LYS C C 13 175.094 0.09 . 1 . . . . 50 K CO . 15283 1 299 . 1 1 50 50 LYS CA C 13 55.261 0.05 . 1 . . . . 50 K CA . 15283 1 300 . 1 1 50 50 LYS CB C 13 27.247 0.06 . 1 . . . . 50 K CB . 15283 1 301 . 1 1 50 50 LYS CD C 13 27.480 0.16 . 1 . . . . 50 K CD . 15283 1 302 . 1 1 50 50 LYS CE C 13 43.391 0.17 . 1 . . . . 50 K CE . 15283 1 303 . 1 1 50 50 LYS CG C 13 24.710 0.08 . 1 . . . . 50 K CG . 15283 1 304 . 1 1 50 50 LYS N N 15 119.714 0.04 . 1 . . . . 50 K N . 15283 1 305 . 1 1 50 50 LYS NZ N 15 32.828 0.05 . 1 . . . . 50 K NZ . 15283 1 306 . 1 1 51 51 THR C C 13 174.283 0.13 . 1 . . . . 51 T CO . 15283 1 307 . 1 1 51 51 THR CA C 13 62.106 0.03 . 1 . . . . 51 T CA . 15283 1 308 . 1 1 51 51 THR CB C 13 71.800 0.03 . 1 . . . . 51 T CB . 15283 1 309 . 1 1 51 51 THR CG2 C 13 20.994 0.08 . 1 . . . . 51 T CG . 15283 1 310 . 1 1 51 51 THR N N 15 111.027 0.08 . 1 . . . . 51 T N . 15283 1 311 . 1 1 52 52 PHE C C 13 175.227 0.08 . 1 . . . . 52 F CO . 15283 1 312 . 1 1 52 52 PHE CA C 13 56.568 0.04 . 1 . . . . 52 F CA . 15283 1 313 . 1 1 52 52 PHE CB C 13 42.660 0.17 . 1 . . . . 52 F CB . 15283 1 314 . 1 1 52 52 PHE CD1 C 13 131.915 0.05 . 3 . . . . 52 F CD . 15283 1 315 . 1 1 52 52 PHE CD2 C 13 131.915 0.05 . 3 . . . . 52 F CD . 15283 1 316 . 1 1 52 52 PHE CE1 C 13 130.436 0.18 . 3 . . . . 52 F CE . 15283 1 317 . 1 1 52 52 PHE CE2 C 13 130.436 0.18 . 3 . . . . 52 F CE . 15283 1 318 . 1 1 52 52 PHE CG C 13 139.768 0.06 . 1 . . . . 52 F CG . 15283 1 319 . 1 1 52 52 PHE N N 15 130.427 0.04 . 1 . . . . 52 F N . 15283 1 320 . 1 1 53 53 THR C C 13 172.251 0.06 . 1 . . . . 53 T CO . 15283 1 321 . 1 1 53 53 THR CA C 13 60.406 0.05 . 1 . . . . 53 T CA . 15283 1 322 . 1 1 53 53 THR CB C 13 71.541 0.26 . 1 . . . . 53 T CB . 15283 1 323 . 1 1 53 53 THR CG2 C 13 19.872 0.06 . 1 . . . . 53 T CG . 15283 1 324 . 1 1 53 53 THR N N 15 113.275 0.03 . 1 . . . . 53 T N . 15283 1 325 . 1 1 54 54 VAL C C 13 172.482 0.13 . 1 . . . . 54 V CO . 15283 1 326 . 1 1 54 54 VAL CA C 13 57.669 0.05 . 1 . . . . 54 V CA . 15283 1 327 . 1 1 54 54 VAL CB C 13 32.245 0.07 . 1 . . . . 54 V CB . 15283 1 328 . 1 1 54 54 VAL CG1 C 13 21.499 0.03 . 2 . . . . 54 V CG1 . 15283 1 329 . 1 1 54 54 VAL CG2 C 13 19.746 0.03 . 2 . . . . 54 V CG2 . 15283 1 330 . 1 1 54 54 VAL N N 15 119.607 0.07 . 1 . . . . 54 V N . 15283 1 331 . 1 1 55 55 THR C C 13 173.172 0.05 . 1 . . . . 55 T CO . 15283 1 332 . 1 1 55 55 THR CA C 13 60.656 0.05 . 1 . . . . 55 T CA . 15283 1 333 . 1 1 55 55 THR CB C 13 71.484 0.06 . 1 . . . . 55 T CB . 15283 1 334 . 1 1 55 55 THR CG2 C 13 22.021 0.07 . 1 . . . . 55 T CG . 15283 1 335 . 1 1 55 55 THR N N 15 122.380 0.08 . 1 . . . . 55 T N . 15283 1 336 . 1 1 56 56 GLU C C 13 179.898 0.14 . 1 . . . . 56 E CO . 15283 1 337 . 1 1 56 56 GLU CA C 13 57.173 0.03 . 1 . . . . 56 E CA . 15283 1 338 . 1 1 56 56 GLU CB C 13 33.164 0.04 . 1 . . . . 56 E CB . 15283 1 339 . 1 1 56 56 GLU CD C 13 182.746 0.10 . 1 . . . . 56 E CD . 15283 1 340 . 1 1 56 56 GLU CG C 13 38.434 0.11 . 1 . . . . 56 E CG . 15283 1 341 . 1 1 56 56 GLU N N 15 129.716 0.06 . 1 . . . . 56 E N . 15283 1 stop_ save_