data_17810 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17810 _Entry.Title ; Atomic Resolution Protein Structures using NMR Chemical Shift Tensors ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-07-26 _Entry.Accession_date 2011-07-26 _Entry.Last_release_date 2011-12-02 _Entry.Original_release_date 2011-12-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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 Benjamin Wylie . J. . 17810 2 Lindsay Sperling . J. . 17810 3 Andrew Nieuwkoop . J. . 17810 4 William Franks . T. . 17810 5 Eric Oldfield . . . 17810 6 Chad Rienstra . M. . 17810 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17810 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Chemical Shift Anisotropy' . 17810 'Chemical Shift Tensors' . 17810 GB1 . 17810 'IMMUNOGLOBULIN BINDING DOMAIN OF STREPTOCOCCAL PROTEIN G' . 17810 'Solid-state NMR' . 17810 TEDOR . 17810 'Vector Angles' . 17810 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17810 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 274 17810 '15N chemical shifts' 68 17810 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 . . 2011-12-02 2011-07-26 original author . 17810 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1GB1 . 17810 PDB 1PGA . 17810 PDB 1PGB . 17810 PDB 2GB1 . 17810 PDB 2GI9 . 17810 PDB 2JSV . 17810 PDB 2JU6 . 17810 PDB 2KOP . 17810 PDB 2KQ4 . 17810 PDB 2KWD . 17810 PDB 2LGI 'BMRB Entry Tracking System' 17810 PDB 2PLP . 17810 PDB 2QMT . 17810 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17810 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21969532 _Citation.Full_citation . _Citation.Title 'Ultrahigh resolution protein structures using NMR chemical shift tensors' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 108 _Citation.Journal_issue 41 _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 16974 _Citation.Page_last 16979 _Citation.Year 2011 _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 Benjamin Wylie . J. . 17810 1 2 Lindsay Sperling . J. . 17810 1 3 Andrew Nieuwkoop . J. . 17810 1 4 W. Franks . Trent . 17810 1 5 Eric Oldfield . . . 17810 1 6 Chad Rienstra . M. . 17810 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17810 _Assembly.ID 1 _Assembly.Name 'Ultra-high resolution protein structures using NMR chemical shift tensors' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 entity 1 $entity A . yes native no no . . . 17810 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 17810 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MQYKLILNGKTLKGETTTEA VDAATAEKVFKQYANDNGVD GEWTYDDATKTFTVTE ; _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 man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6228.870 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 15156 . GB1 . . . . . 100.00 56 100.00 100.00 3.57e-30 . . . . 17810 1 2 no BMRB 15380 . GB1 . . . . . 100.00 56 100.00 100.00 3.57e-30 . . . . 17810 1 3 no BMRB 16444 . SC35 . . . . . 100.00 158 100.00 100.00 2.62e-30 . . . . 17810 1 4 no BMRB 16627 . Protein_GB1_(2Q6I) . . . . . 100.00 56 100.00 100.00 3.57e-30 . . . . 17810 1 5 no BMRB 16755 . N40 . . . . . 67.86 40 100.00 100.00 2.37e-16 . . . . 17810 1 6 no BMRB 16873 . GB1 . . . . . 100.00 56 100.00 100.00 3.57e-30 . . . . 17810 1 7 no BMRB 16882 . "Ubiquitin-Binding Motif" . . . . . 100.00 108 100.00 100.00 2.69e-30 . . . . 17810 1 8 no BMRB 16958 . ZCCHC9 . . . . . 100.00 164 100.00 100.00 1.84e-30 . . . . 17810 1 9 no BMRB 18397 . GB1 . . . . . 100.00 56 100.00 100.00 3.57e-30 . . . . 17810 1 10 no BMRB 19394 . GB1-UBM1 . . . . . 100.00 106 100.00 100.00 1.30e-30 . . . . 17810 1 11 no BMRB 26630 . Protein_G_Domain_Beta-1_Wild_Type . . . . . 100.00 64 98.21 98.21 1.28e-29 . . . . 17810 1 12 no PDB 1GB1 . "A Novel, Highly Stable Fold Of The Immunoglobulin Binding Domain Of Streptococcal Protein G" . . . . . 100.00 56 98.21 98.21 4.28e-29 . . . . 17810 1 13 no PDB 1IBX . "Nmr Structure Of Dff40 And Dff45 N-Terminal Domain Complex" . . . . . 100.00 145 100.00 100.00 4.67e-30 . . . . 17810 1 14 no PDB 1PGA . "Two Crystal Structures Of The B1 Immunoglobulin-Binding Domain Of Streptococcal Protein G And Comparison With Nmr" . . . . . 100.00 56 98.21 98.21 4.28e-29 . . . . 17810 1 15 no PDB 1PGB . "Two Crystal Structures Of The B1 Immunoglobulin-Binding Domain Of Streptoccocal Protein G And Comparison With Nmr" . . . . . 100.00 56 98.21 98.21 4.28e-29 . . . . 17810 1 16 no PDB 1PN5 . "Nmr Structure Of The Nalp1 Pyrin Domain (Pyd)" . . . . . 100.00 159 100.00 100.00 3.09e-30 . . . . 17810 1 17 no PDB 2CWB . "Solution Structure Of The Ubiquitin-Associated Domain Of Human Bmsc-Ubp And Its Complex With Ubiquitin" . . . . . 98.21 108 98.18 98.18 1.53e-28 . . . . 17810 1 18 no PDB 2DEN . "Solution Structure Of The Ubiquitin-Associated Domain Of Human Bmsc-Ubp And Its Complex With Ubiquitin" . . . . . 98.21 108 98.18 98.18 1.53e-28 . . . . 17810 1 19 no PDB 2GB1 . "A Novel, Highly Stable Fold Of The Immunoglobulin Binding Domain Of Streptococcal Protein G" . . . . . 100.00 56 98.21 98.21 4.28e-29 . . . . 17810 1 20 no PDB 2GI9 . "Backbone Conformational Constraints In A Microcrystalline U- 15n-Labeled Protein By 3d Dipolar-Shift Solid-State Nmr Spectrosco" . . . . . 100.00 56 100.00 100.00 3.57e-30 . . . . 17810 1 21 no PDB 2I2Y . "Solution Structure Of The Rrm Of Srp20 Bound To The Rna Cauc" . . . . . 100.00 150 100.00 100.00 5.99e-30 . . . . 17810 1 22 no PDB 2I38 . "Solution Structure Of The Rrm Of Srp20" . . . . . 100.00 150 100.00 100.00 6.32e-30 . . . . 17810 1 23 no PDB 2JSV . "Dipole Tensor-Based Refinement For Atomic-Resolution Structure Determination Of A Nanocrystalline Protein By Solid-State Nmr Sp" . . . . . 100.00 56 100.00 100.00 3.57e-30 . . . . 17810 1 24 no PDB 2JU6 . "Solid-State Protein Structure Determination With Proton- Detected Triple Resonance 3d Magic-Angle Spinning Nmr Spectroscopy" . . . . . 100.00 56 100.00 100.00 3.57e-30 . . . . 17810 1 25 no PDB 2K0P . "Determination Of A Protein Structure In The Solid State From Nmr Chemical Shifts" . . . . . 100.00 56 100.00 100.00 3.57e-30 . . . . 17810 1 26 no PDB 2KBT . "Attachment Of An Nmr-Invisible Solubility Enhancement Tag (Inset) Using A Sortase-Mediated Protein Ligation Method" . . . . . 100.00 142 98.21 98.21 1.34e-28 . . . . 17810 1 27 no PDB 2KHU . "Solution Structure Of The Ubiquitin-Binding Motif Of Human Polymerase Iota" . . . . . 100.00 108 100.00 100.00 2.69e-30 . . . . 17810 1 28 no PDB 2KHW . "Solution Structure Of The Human Polymerase Iota Ubm2- Ubiquitin Complex" . . . . . 100.00 108 100.00 100.00 2.69e-30 . . . . 17810 1 29 no PDB 2KLK . "Solution Structure Of Gb1 A34f Mutant With Rdc And Saxs" . . . . . 100.00 56 98.21 98.21 4.14e-29 . . . . 17810 1 30 no PDB 2KN4 . "The Structure Of The Rrm Domain Of Sc35" . . . . . 100.00 158 100.00 100.00 2.62e-30 . . . . 17810 1 31 no PDB 2KQ4 . "Atomic Resolution Protein Structure Determination By Three- Dimensional Transferred Echo Double Resonance Solid-State Nuclear M" . . . . . 100.00 56 100.00 100.00 3.57e-30 . . . . 17810 1 32 no PDB 2KWD . "Supramolecular Protein Structure Determination By Site-Speci Range Intermolecular Solid State Nmr Spectroscopy" . . . . . 100.00 56 100.00 100.00 3.57e-30 . . . . 17810 1 33 no PDB 2LGI . "Atomic Resolution Protein Structures Using Nmr Chemical Shift Tensors" . . . . . 100.00 56 100.00 100.00 3.57e-30 . . . . 17810 1 34 no PDB 2MBB . "Solution Structure Of The Human Polymerase Iota Ubm1-ubiquitin Complex" . . . . . 100.00 106 100.00 100.00 1.30e-30 . . . . 17810 1 35 no PDB 2PLP . "Ultra High Resolution Backbone Conformation Of Protein Gb1 From Residual Dipolar Couplings Alone" . . . . . 94.64 54 100.00 100.00 1.58e-27 . . . . 17810 1 36 no PDB 2QMT . "Crystal Polymorphism Of Protein Gb1 Examined By Solid-State Nmr And X-Ray Diffraction" . . . . . 100.00 56 100.00 100.00 3.57e-30 . . . . 17810 1 37 no PDB 2RMM . "Solution Structure Of Gb1 A34f Mutant" . . . . . 100.00 56 98.21 98.21 4.14e-29 . . . . 17810 1 38 no PDB 3GB1 . "Structures Of B1 Domain Of Streptococcal Protein G" . . . . . 100.00 56 98.21 98.21 4.28e-29 . . . . 17810 1 39 no PDB 3MP9 . "Structure Of Streptococcal Protein G B1 Domain At Ph 3.0" . . . . . 96.43 64 100.00 100.00 7.39e-29 . . . . 17810 1 40 no PDB 3UI3 . "Structural And Biochemical Characterization Of Hp0315 From Helicobacter Pylori As A Vapd Protein With An Endoribonuclease Activ" . . . . . 98.21 160 100.00 100.00 1.17e-28 . . . . 17810 1 41 no PDB 4Q0C . "3.1 A Resolution Crystal Structure Of The B. Pertussis Bvgs Periplasmic Domain" . . . . . 100.00 584 98.21 98.21 1.62e-27 . . . . 17810 1 42 no EMBL CAA37410 . "Protein G' [Streptococcus sp. 'group G']" . . . . . 80.36 185 97.78 100.00 8.64e-20 . . . . 17810 1 43 no GB AAY41168 . "protein G/SspDnaE fusion protein [Expression vector pJJDuet30]" . . . . . 100.00 201 98.21 100.00 2.83e-29 . . . . 17810 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 . 17810 1 2 . GLN . 17810 1 3 . TYR . 17810 1 4 . LYS . 17810 1 5 . LEU . 17810 1 6 . ILE . 17810 1 7 . LEU . 17810 1 8 . ASN . 17810 1 9 . GLY . 17810 1 10 . LYS . 17810 1 11 . THR . 17810 1 12 . LEU . 17810 1 13 . LYS . 17810 1 14 . GLY . 17810 1 15 . GLU . 17810 1 16 . THR . 17810 1 17 . THR . 17810 1 18 . THR . 17810 1 19 . GLU . 17810 1 20 . ALA . 17810 1 21 . VAL . 17810 1 22 . ASP . 17810 1 23 . ALA . 17810 1 24 . ALA . 17810 1 25 . THR . 17810 1 26 . ALA . 17810 1 27 . GLU . 17810 1 28 . LYS . 17810 1 29 . VAL . 17810 1 30 . PHE . 17810 1 31 . LYS . 17810 1 32 . GLN . 17810 1 33 . TYR . 17810 1 34 . ALA . 17810 1 35 . ASN . 17810 1 36 . ASP . 17810 1 37 . ASN . 17810 1 38 . GLY . 17810 1 39 . VAL . 17810 1 40 . ASP . 17810 1 41 . GLY . 17810 1 42 . GLU . 17810 1 43 . TRP . 17810 1 44 . THR . 17810 1 45 . TYR . 17810 1 46 . ASP . 17810 1 47 . ASP . 17810 1 48 . ALA . 17810 1 49 . THR . 17810 1 50 . LYS . 17810 1 51 . THR . 17810 1 52 . PHE . 17810 1 53 . THR . 17810 1 54 . VAL . 17810 1 55 . THR . 17810 1 56 . GLU . 17810 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 17810 1 . GLN 2 2 17810 1 . TYR 3 3 17810 1 . LYS 4 4 17810 1 . LEU 5 5 17810 1 . ILE 6 6 17810 1 . LEU 7 7 17810 1 . ASN 8 8 17810 1 . GLY 9 9 17810 1 . LYS 10 10 17810 1 . THR 11 11 17810 1 . LEU 12 12 17810 1 . LYS 13 13 17810 1 . GLY 14 14 17810 1 . GLU 15 15 17810 1 . THR 16 16 17810 1 . THR 17 17 17810 1 . THR 18 18 17810 1 . GLU 19 19 17810 1 . ALA 20 20 17810 1 . VAL 21 21 17810 1 . ASP 22 22 17810 1 . ALA 23 23 17810 1 . ALA 24 24 17810 1 . THR 25 25 17810 1 . ALA 26 26 17810 1 . GLU 27 27 17810 1 . LYS 28 28 17810 1 . VAL 29 29 17810 1 . PHE 30 30 17810 1 . LYS 31 31 17810 1 . GLN 32 32 17810 1 . TYR 33 33 17810 1 . ALA 34 34 17810 1 . ASN 35 35 17810 1 . ASP 36 36 17810 1 . ASN 37 37 17810 1 . GLY 38 38 17810 1 . VAL 39 39 17810 1 . ASP 40 40 17810 1 . GLY 41 41 17810 1 . GLU 42 42 17810 1 . TRP 43 43 17810 1 . THR 44 44 17810 1 . TYR 45 45 17810 1 . ASP 46 46 17810 1 . ASP 47 47 17810 1 . ALA 48 48 17810 1 . THR 49 49 17810 1 . LYS 50 50 17810 1 . THR 51 51 17810 1 . PHE 52 52 17810 1 . THR 53 53 17810 1 . VAL 54 54 17810 1 . THR 55 55 17810 1 . GLU 56 56 17810 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 17810 _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 $entity . 1320 organism . 'Streptococcus sp. group g' firmicutes . . Bacteria . Streptococcus "Streptococcus sp. 'group G'" . . . . . . . . . . . . . . . . spg . . . . 17810 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 17810 _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 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . . . . . . . . . . . Pet. . . . . . . 17810 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17810 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details '20 mg [U-2-13C-glycerol; U-100% 15N] GB1, (4R)-2-Metylpentane-2,4-Diol (50% v/v), Isopropyl alcohol (25% v/v), 25 mg/mL GB1 in 50 mM sodium phosphate buffered H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system solid _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 GB1 '[U-2-13C-glycerol; U-100% 15N]' . . 1 $entity . . 20 . . mg . . . . 17810 1 2 (4R)-2-Metylpentane-2,4-Diol 'natural abundance' . . . . . . 50 . . % . . . . 17810 1 3 'Isopropyl alcohol' 'natural abundance' . . . . . . 25 . . % . . . . 17810 1 4 GB1 'natural abundance' . . 1 $entity . . 25 . . mg/mL . . . . 17810 1 5 'sodium phosphate buffered H2O' 'natural abundance' . . . . . . 50 . . mM . . . . 17810 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 17810 _Sample_condition_list.ID 1 _Sample_condition_list.Details '(4R)-2-Metylpentane-2,4-Diol (50% v/v), Isopropyl alcohol (25% v/v), 25 mg/mL GB1 in 50 mM sodium phosphate buffered H2O' 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' 50 . mM 17810 1 pH 5.5 . pH 17810 1 pressure 1 . atm 17810 1 temperature 273 . K 17810 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17810 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.18.(2-4) _Software.Details 'Build of X-PLOR NIH with CST forcefield' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 17810 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17810 1 'structure solution' 17810 1 stop_ save_ save_Procheck _Software.Sf_category software _Software.Sf_framecode Procheck _Software.Entry_ID 17810 _Software.ID 2 _Software.Name Procheck _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Tho' . . 17810 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17810 2 stop_ save_ save_Spinevolution _Software.Sf_category software _Software.Sf_framecode Spinevolution _Software.Entry_ID 17810 _Software.ID 3 _Software.Name Spinevolution _Software.Version . _Software.Details 'NMR simulaitons' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'M.Veshtort, R.G.Griffin' . . 17810 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17810 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17810 _Software.ID 4 _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' . . 17810 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17810 4 'data analysis' 17810 4 'peak picking' 17810 4 processing 17810 4 stop_ save_ save_Minuit _Software.Sf_category software _Software.Sf_framecode Minuit _Software.Entry_ID 17810 _Software.ID 5 _Software.Name Minuit _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'James, F; Roos, M' . . 17810 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17810 5 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 17810 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Infinity Plus' _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 17810 _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 'Infinity Plus' . 500 . . . 17810 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 17810 _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 '3D-NCA-{13C CST}' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17810 1 2 3D-NCA-{1H-13C} no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17810 1 3 '3D-NCA-{13C CST}:{15N-13C}' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17810 1 4 '3D-NCA-1:1{13C CST}:{1H-13C}' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17810 1 5 '3D-NCA-2:1{13C CST}:{1H-13C}' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17810 1 6 '3D-NCA-3:1{13C CST}:{1H-13C}' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17810 1 7 '3D-NCA-{15N CST}' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17810 1 8 3D-NCA-{1H-15N} no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17810 1 9 '3D-NCA-1:1{15N CST}:{1H-15N}' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17810 1 10 '3D-NCA-2:1{15N CST}:{1H-15N}' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17810 1 11 '3D-NCA-1:2{15N CST}:{1H-15N}' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17810 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 17810 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'All chemical shifts referenced indirectly to DSS via adamantane spectra acquired immediately before data acquisition.' 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 DSS 'methyl protons' . . . . ppm 0.00 na indirect . . . . . . . . . . 17810 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17810 1 N 15 DSS nitrogen . . . . ppm 0.00 na indirect 1.0 . . . . . . . . . 17810 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 17810 _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 . _Assigned_chem_shift_list.Details ; For details of chemical shift assignment, please see: W. Trent Franks, Donghua H. Zhou, Benjamin J. Wylie, Brian G. Money, Daniel T. Graesser, Heather L. Frericks, Gurmukh Sahota, and Chad M. Rienstra; J. Am. Chem. Soc. 2005, 127, 12291-12305. ; _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 '3D-NCA-{13C CST}' . . . 17810 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 13 171.36 0.09 . 1 . . . A 1 MET C . 17810 1 2 . 1 1 1 1 MET CA C 13 54.33 0.08 . 1 . . . A 1 MET CA . 17810 1 3 . 1 1 1 1 MET CB C 13 32.50 0.03 . 1 . . . A 1 MET CB . 17810 1 4 . 1 1 1 1 MET CG C 13 30.25 0.07 . 1 . . . A 1 MET CG . 17810 1 5 . 1 1 1 1 MET CE C 13 15.87 0.02 . 1 . . . A 1 MET CE . 17810 1 6 . 1 1 1 1 MET N N 15 39.95 0.03 . 1 . . . A 1 MET N . 17810 1 7 . 1 1 2 2 GLN C C 13 175.08 0.10 . 1 . . . A 2 GLN C . 17810 1 8 . 1 1 2 2 GLN CA C 13 55.88 0.05 . 1 . . . A 2 GLN CA . 17810 1 9 . 1 1 2 2 GLN CB C 13 30.45 0.05 . 1 . . . A 2 GLN CB . 17810 1 10 . 1 1 2 2 GLN CG C 13 35.34 0.06 . 1 . . . A 2 GLN CG . 17810 1 11 . 1 1 2 2 GLN CD C 13 180.44 0.07 . 1 . . . A 2 GLN CD . 17810 1 12 . 1 1 2 2 GLN N N 15 125.24 0.07 . 1 . . . A 2 GLN N . 17810 1 13 . 1 1 2 2 GLN NE2 N 15 113.22 0.03 . 1 . . . A 2 GLN NE2 . 17810 1 14 . 1 1 3 3 TYR C C 13 174.98 0.08 . 1 . . . A 3 TYR C . 17810 1 15 . 1 1 3 3 TYR CA C 13 57.01 0.04 . 1 . . . A 3 TYR CA . 17810 1 16 . 1 1 3 3 TYR CB C 13 43.67 0.10 . 1 . . . A 3 TYR CB . 17810 1 17 . 1 1 3 3 TYR CG C 13 128.52 0.16 . 1 . . . A 3 TYR CG . 17810 1 18 . 1 1 3 3 TYR CD1 C 13 131.97 0.11 . 3 . . . A 3 TYR CD1 . 17810 1 19 . 1 1 3 3 TYR CD2 C 13 134.72 0.11 . 3 . . . A 3 TYR CD2 . 17810 1 20 . 1 1 3 3 TYR CE1 C 13 118.34 0.07 . 3 . . . A 3 TYR CE1 . 17810 1 21 . 1 1 3 3 TYR CE2 C 13 118.34 0.07 . 3 . . . A 3 TYR CE2 . 17810 1 22 . 1 1 3 3 TYR CZ C 13 158.33 0.19 . 1 . . . A 3 TYR CZ . 17810 1 23 . 1 1 3 3 TYR N N 15 123.34 0.08 . 1 . . . A 3 TYR N . 17810 1 24 . 1 1 4 4 LYS C C 13 173.31 0.09 . 1 . . . A 4 LYS C . 17810 1 25 . 1 1 4 4 LYS CA C 13 54.88 0.08 . 1 . . . A 4 LYS CA . 17810 1 26 . 1 1 4 4 LYS CB C 13 36.25 0.09 . 1 . . . A 4 LYS CB . 17810 1 27 . 1 1 4 4 LYS CG C 13 25.65 0.08 . 1 . . . A 4 LYS CG . 17810 1 28 . 1 1 4 4 LYS CD C 13 29.08 0.06 . 1 . . . A 4 LYS CD . 17810 1 29 . 1 1 4 4 LYS CE C 13 42.37 0.04 . 1 . . . A 4 LYS CE . 17810 1 30 . 1 1 4 4 LYS N N 15 122.67 0.06 . 1 . . . A 4 LYS N . 17810 1 31 . 1 1 4 4 LYS NZ N 15 33.14 0.10 . 1 . . . A 4 LYS NZ . 17810 1 32 . 1 1 5 5 LEU C C 13 174.80 0.07 . 1 . . . A 5 LEU C . 17810 1 33 . 1 1 5 5 LEU CA C 13 52.97 0.05 . 1 . . . A 5 LEU CA . 17810 1 34 . 1 1 5 5 LEU CB C 13 42.54 0.08 . 1 . . . A 5 LEU CB . 17810 1 35 . 1 1 5 5 LEU CG C 13 27.44 0.05 . 1 . . . A 5 LEU CG . 17810 1 36 . 1 1 5 5 LEU CD1 C 13 25.95 0.08 . 2 . . . A 5 LEU CD1 . 17810 1 37 . 1 1 5 5 LEU CD2 C 13 25.05 0.05 . 2 . . . A 5 LEU CD2 . 17810 1 38 . 1 1 5 5 LEU N N 15 126.98 0.05 . 1 . . . A 5 LEU N . 17810 1 39 . 1 1 6 6 ILE C C 13 175.31 0.08 . 1 . . . A 6 ILE C . 17810 1 40 . 1 1 6 6 ILE CA C 13 59.97 0.07 . 1 . . . A 6 ILE CA . 17810 1 41 . 1 1 6 6 ILE CB C 13 37.85 0.07 . 1 . . . A 6 ILE CB . 17810 1 42 . 1 1 6 6 ILE CG1 C 13 27.47 0.07 . 1 . . . A 6 ILE CG1 . 17810 1 43 . 1 1 6 6 ILE CG2 C 13 17.59 0.05 . 1 . . . A 6 ILE CG2 . 17810 1 44 . 1 1 6 6 ILE CD1 C 13 12.77 0.04 . 1 . . . A 6 ILE CD1 . 17810 1 45 . 1 1 6 6 ILE N N 15 126.26 0.07 . 1 . . . A 6 ILE N . 17810 1 46 . 1 1 7 7 LEU C C 13 175.12 0.04 . 1 . . . A 7 LEU C . 17810 1 47 . 1 1 7 7 LEU CA C 13 54.66 0.10 . 1 . . . A 7 LEU CA . 17810 1 48 . 1 1 7 7 LEU CB C 13 42.90 0.07 . 1 . . . A 7 LEU CB . 17810 1 49 . 1 1 7 7 LEU CG C 13 27.18 0.09 . 1 . . . A 7 LEU CG . 17810 1 50 . 1 1 7 7 LEU CD1 C 13 26.94 0.09 . 2 . . . A 7 LEU CD1 . 17810 1 51 . 1 1 7 7 LEU CD2 C 13 25.11 0.03 . 2 . . . A 7 LEU CD2 . 17810 1 52 . 1 1 7 7 LEU N N 15 127.08 0.05 . 1 . . . A 7 LEU N . 17810 1 53 . 1 1 8 8 ASN C C 13 176.43 0.05 . 1 . . . A 8 ASN C . 17810 1 54 . 1 1 8 8 ASN CA C 13 50.72 0.07 . 1 . . . A 8 ASN CA . 17810 1 55 . 1 1 8 8 ASN CB C 13 38.37 0.10 . 1 . . . A 8 ASN CB . 17810 1 56 . 1 1 8 8 ASN CG C 13 176.55 0.04 . 1 . . . A 8 ASN CG . 17810 1 57 . 1 1 8 8 ASN N N 15 125.11 0.07 . 1 . . . A 8 ASN N . 17810 1 58 . 1 1 8 8 ASN ND2 N 15 110.85 0.08 . 1 . . . A 8 ASN ND2 . 17810 1 59 . 1 1 9 9 GLY C C 13 173.22 0.08 . 1 . . . A 9 GLY C . 17810 1 60 . 1 1 9 9 GLY CA C 13 44.58 0.05 . 1 . . . A 9 GLY CA . 17810 1 61 . 1 1 9 9 GLY N N 15 109.62 0.03 . 1 . . . A 9 GLY N . 17810 1 62 . 1 1 10 10 LYS C C 13 179.17 0.07 . 1 . . . A 10 LYS C . 17810 1 63 . 1 1 10 10 LYS CA C 13 59.27 0.05 . 1 . . . A 10 LYS CA . 17810 1 64 . 1 1 10 10 LYS CB C 13 32.85 0.07 . 1 . . . A 10 LYS CB . 17810 1 65 . 1 1 10 10 LYS CG C 13 25.83 0.06 . 1 . . . A 10 LYS CG . 17810 1 66 . 1 1 10 10 LYS CD C 13 29.15 0.09 . 1 . . . A 10 LYS CD . 17810 1 67 . 1 1 10 10 LYS CE C 13 42.07 0.07 . 1 . . . A 10 LYS CE . 17810 1 68 . 1 1 10 10 LYS N N 15 121.07 0.08 . 1 . . . A 10 LYS N . 17810 1 69 . 1 1 10 10 LYS NZ N 15 33.13 0.06 . 1 . . . A 10 LYS NZ . 17810 1 70 . 1 1 11 11 THR C C 13 173.42 0.09 . 1 . . . A 11 THR C . 17810 1 71 . 1 1 11 11 THR CA C 13 61.91 0.05 . 1 . . . A 11 THR CA . 17810 1 72 . 1 1 11 11 THR CB C 13 69.49 0.05 . 1 . . . A 11 THR CB . 17810 1 73 . 1 1 11 11 THR CG2 C 13 22.63 0.07 . 1 . . . A 11 THR CG2 . 17810 1 74 . 1 1 11 11 THR N N 15 106.40 0.05 . 1 . . . A 11 THR N . 17810 1 75 . 1 1 12 12 LEU C C 13 173.85 0.07 . 1 . . . A 12 LEU C . 17810 1 76 . 1 1 12 12 LEU CA C 13 54.43 0.07 . 1 . . . A 12 LEU CA . 17810 1 77 . 1 1 12 12 LEU CB C 13 43.07 0.07 . 1 . . . A 12 LEU CB . 17810 1 78 . 1 1 12 12 LEU CG C 13 27.93 0.08 . 1 . . . A 12 LEU CG . 17810 1 79 . 1 1 12 12 LEU CD1 C 13 26.09 0.07 . 2 . . . A 12 LEU CD1 . 17810 1 80 . 1 1 12 12 LEU CD2 C 13 23.01 0.05 . 2 . . . A 12 LEU CD2 . 17810 1 81 . 1 1 12 12 LEU N N 15 127.76 0.06 . 1 . . . A 12 LEU N . 17810 1 82 . 1 1 13 13 LYS C C 13 175.83 0.06 . 1 . . . A 13 LYS C . 17810 1 83 . 1 1 13 13 LYS CA C 13 53.34 0.06 . 1 . . . A 13 LYS CA . 17810 1 84 . 1 1 13 13 LYS CB C 13 38.83 0.09 . 1 . . . A 13 LYS CB . 17810 1 85 . 1 1 13 13 LYS CG C 13 26.12 0.08 . 1 . . . A 13 LYS CG . 17810 1 86 . 1 1 13 13 LYS CD C 13 29.76 0.02 . 1 . . . A 13 LYS CD . 17810 1 87 . 1 1 13 13 LYS CE C 13 43.00 0.10 . 1 . . . A 13 LYS CE . 17810 1 88 . 1 1 13 13 LYS N N 15 123.25 0.06 . 1 . . . A 13 LYS N . 17810 1 89 . 1 1 13 13 LYS NZ N 15 31.33 0.10 . 1 . . . A 13 LYS NZ . 17810 1 90 . 1 1 14 14 GLY C C 13 171.37 0.10 . 1 . . . A 14 GLY C . 17810 1 91 . 1 1 14 14 GLY CA C 13 44.89 0.08 . 1 . . . A 14 GLY CA . 17810 1 92 . 1 1 14 14 GLY N N 15 105.61 0.07 . 1 . . . A 14 GLY N . 17810 1 93 . 1 1 15 15 GLU C C 13 174.11 0.09 . 1 . . . A 15 GLU C . 17810 1 94 . 1 1 15 15 GLU CA C 13 53.89 0.06 . 1 . . . A 15 GLU CA . 17810 1 95 . 1 1 15 15 GLU CB C 13 34.16 0.08 . 1 . . . A 15 GLU CB . 17810 1 96 . 1 1 15 15 GLU CG C 13 35.14 0.10 . 1 . . . A 15 GLU CG . 17810 1 97 . 1 1 15 15 GLU CD C 13 181.88 0.10 . 1 . . . A 15 GLU CD . 17810 1 98 . 1 1 15 15 GLU N N 15 121.07 0.05 . 1 . . . A 15 GLU N . 17810 1 99 . 1 1 16 16 THR C C 13 172.04 0.09 . 1 . . . A 16 THR C . 17810 1 100 . 1 1 16 16 THR CA C 13 60.12 0.06 . 1 . . . A 16 THR CA . 17810 1 101 . 1 1 16 16 THR CB C 13 70.51 0.06 . 1 . . . A 16 THR CB . 17810 1 102 . 1 1 16 16 THR CG2 C 13 20.07 0.08 . 1 . . . A 16 THR CG2 . 17810 1 103 . 1 1 16 16 THR N N 15 115.18 0.08 . 1 . . . A 16 THR N . 17810 1 104 . 1 1 17 17 THR C C 13 174.25 0.07 . 1 . . . A 17 THR C . 17810 1 105 . 1 1 17 17 THR CA C 13 60.32 0.10 . 1 . . . A 17 THR CA . 17810 1 106 . 1 1 17 17 THR CB C 13 72.64 0.07 . 1 . . . A 17 THR CB . 17810 1 107 . 1 1 17 17 THR CG2 C 13 21.79 0.10 . 1 . . . A 17 THR CG2 . 17810 1 108 . 1 1 17 17 THR N N 15 116.05 0.07 . 1 . . . A 17 THR N . 17810 1 109 . 1 1 18 18 THR C C 13 171.27 0.06 . 1 . . . A 18 THR C . 17810 1 110 . 1 1 18 18 THR CA C 13 61.31 0.08 . 1 . . . A 18 THR CA . 17810 1 111 . 1 1 18 18 THR CB C 13 70.84 0.04 . 1 . . . A 18 THR CB . 17810 1 112 . 1 1 18 18 THR CG2 C 13 18.91 0.08 . 1 . . . A 18 THR CG2 . 17810 1 113 . 1 1 18 18 THR N N 15 116.26 0.08 . 1 . . . A 18 THR N . 17810 1 114 . 1 1 19 19 GLU C C 13 175.90 0.08 . 1 . . . A 19 GLU C . 17810 1 115 . 1 1 19 19 GLU CA C 13 54.33 0.08 . 1 . . . A 19 GLU CA . 17810 1 116 . 1 1 19 19 GLU CB C 13 30.56 0.10 . 1 . . . A 19 GLU CB . 17810 1 117 . 1 1 19 19 GLU CG C 13 35.75 0.06 . 1 . . . A 19 GLU CG . 17810 1 118 . 1 1 19 19 GLU CD C 13 182.18 0.08 . 1 . . . A 19 GLU CD . 17810 1 119 . 1 1 19 19 GLU N N 15 125.35 0.10 . 1 . . . A 19 GLU N . 17810 1 120 . 1 1 20 20 ALA C C 13 177.79 0.09 . 1 . . . A 20 ALA C . 17810 1 121 . 1 1 20 20 ALA CA C 13 50.69 0.04 . 1 . . . A 20 ALA CA . 17810 1 122 . 1 1 20 20 ALA CB C 13 23.67 0.04 . 1 . . . A 20 ALA CB . 17810 1 123 . 1 1 20 20 ALA N N 15 125.88 0.04 . 1 . . . A 20 ALA N . 17810 1 124 . 1 1 21 21 VAL C C 13 175.10 0.10 . 1 . . . A 21 VAL C . 17810 1 125 . 1 1 21 21 VAL CA C 13 63.47 0.10 . 1 . . . A 21 VAL CA . 17810 1 126 . 1 1 21 21 VAL CB C 13 31.96 0.10 . 1 . . . A 21 VAL CB . 17810 1 127 . 1 1 21 21 VAL CG1 C 13 20.20 0.10 . 2 . . . A 21 VAL CG1 . 17810 1 128 . 1 1 21 21 VAL CG2 C 13 21.22 0.10 . 2 . . . A 21 VAL CG2 . 17810 1 129 . 1 1 21 21 VAL N N 15 116.28 0.09 . 1 . . . A 21 VAL N . 17810 1 130 . 1 1 22 22 ASP C C 13 175.08 0.09 . 1 . . . A 22 ASP C . 17810 1 131 . 1 1 22 22 ASP CA C 13 52.53 0.07 . 1 . . . A 22 ASP CA . 17810 1 132 . 1 1 22 22 ASP CB C 13 42.30 0.09 . 1 . . . A 22 ASP CB . 17810 1 133 . 1 1 22 22 ASP CG C 13 179.88 0.04 . 1 . . . A 22 ASP CG . 17810 1 134 . 1 1 22 22 ASP N N 15 115.52 0.07 . 1 . . . A 22 ASP N . 17810 1 135 . 1 1 23 23 ALA C C 13 179.73 0.04 . 1 . . . A 23 ALA C . 17810 1 136 . 1 1 23 23 ALA CA C 13 54.55 0.07 . 1 . . . A 23 ALA CA . 17810 1 137 . 1 1 23 23 ALA CB C 13 18.20 0.04 . 1 . . . A 23 ALA CB . 17810 1 138 . 1 1 23 23 ALA N N 15 122.82 0.05 . 1 . . . A 23 ALA N . 17810 1 139 . 1 1 24 24 ALA C C 13 181.53 0.09 . 1 . . . A 24 ALA C . 17810 1 140 . 1 1 24 24 ALA CA C 13 54.54 0.07 . 1 . . . A 24 ALA CA . 17810 1 141 . 1 1 24 24 ALA CB C 13 18.20 0.07 . 1 . . . A 24 ALA CB . 17810 1 142 . 1 1 24 24 ALA N N 15 120.75 0.04 . 1 . . . A 24 ALA N . 17810 1 143 . 1 1 25 25 THR C C 13 175.92 0.06 . 1 . . . A 25 THR C . 17810 1 144 . 1 1 25 25 THR CA C 13 67.23 0.12 . 1 . . . A 25 THR CA . 17810 1 145 . 1 1 25 25 THR CB C 13 67.82 0.11 . 1 . . . A 25 THR CB . 17810 1 146 . 1 1 25 25 THR CG2 C 13 21.38 0.08 . 1 . . . A 25 THR CG2 . 17810 1 147 . 1 1 25 25 THR N N 15 117.37 0.07 . 1 . . . A 25 THR N . 17810 1 148 . 1 1 26 26 ALA C C 13 177.28 0.07 . 1 . . . A 26 ALA C . 17810 1 149 . 1 1 26 26 ALA CA C 13 55.02 0.09 . 1 . . . A 26 ALA CA . 17810 1 150 . 1 1 26 26 ALA CB C 13 17.55 0.09 . 1 . . . A 26 ALA CB . 17810 1 151 . 1 1 26 26 ALA N N 15 123.99 0.08 . 1 . . . A 26 ALA N . 17810 1 152 . 1 1 27 27 GLU C C 13 177.82 0.07 . 1 . . . A 27 GLU C . 17810 1 153 . 1 1 27 27 GLU CA C 13 59.09 0.05 . 1 . . . A 27 GLU CA . 17810 1 154 . 1 1 27 27 GLU CB C 13 29.06 0.08 . 1 . . . A 27 GLU CB . 17810 1 155 . 1 1 27 27 GLU CG C 13 35.54 0.07 . 1 . . . A 27 GLU CG . 17810 1 156 . 1 1 27 27 GLU CD C 13 181.73 0.08 . 1 . . . A 27 GLU CD . 17810 1 157 . 1 1 27 27 GLU N N 15 116.35 0.04 . 1 . . . A 27 GLU N . 17810 1 158 . 1 1 28 28 LYS C C 13 179.24 0.04 . 1 . . . A 28 LYS C . 17810 1 159 . 1 1 28 28 LYS CA C 13 60.19 0.05 . 1 . . . A 28 LYS CA . 17810 1 160 . 1 1 28 28 LYS CB C 13 32.79 0.05 . 1 . . . A 28 LYS CB . 17810 1 161 . 1 1 28 28 LYS CG C 13 26.47 0.08 . 1 . . . A 28 LYS CG . 17810 1 162 . 1 1 28 28 LYS CD C 13 30.07 0.07 . 1 . . . A 28 LYS CD . 17810 1 163 . 1 1 28 28 LYS CE C 13 42.282 0.03 . 1 . . . A 28 LYS CE . 17810 1 164 . 1 1 28 28 LYS N N 15 117.38 0.06 . 1 . . . A 28 LYS N . 17810 1 165 . 1 1 28 28 LYS NZ N 15 32.57 0.10 . 1 . . . A 28 LYS NZ . 17810 1 166 . 1 1 29 29 VAL C C 13 178.98 0.09 . 1 . . . A 29 VAL C . 17810 1 167 . 1 1 29 29 VAL CA C 13 66.31 0.08 . 1 . . . A 29 VAL CA . 17810 1 168 . 1 1 29 29 VAL CB C 13 31.92 0.07 . 1 . . . A 29 VAL CB . 17810 1 169 . 1 1 29 29 VAL CG1 C 13 22.19 0.06 . 2 . . . A 29 VAL CG1 . 17810 1 170 . 1 1 29 29 VAL CG2 C 13 20.99 0.04 . 2 . . . A 29 VAL CG2 . 17810 1 171 . 1 1 29 29 VAL N N 15 119.34 0.05 . 1 . . . A 29 VAL N . 17810 1 172 . 1 1 30 30 PHE C C 13 179.09 0.20 . 1 . . . A 30 PHE C . 17810 1 173 . 1 1 30 30 PHE CA C 13 57.54 0.06 . 1 . . . A 30 PHE CA . 17810 1 174 . 1 1 30 30 PHE CB C 13 37.49 0.07 . 1 . . . A 30 PHE CB . 17810 1 175 . 1 1 30 30 PHE CG C 13 138.38 0.20 . 1 . . . A 30 PHE CG . 17810 1 176 . 1 1 30 30 PHE CD1 C 13 132.33 0.23 . 3 . . . A 30 PHE CD1 . 17810 1 177 . 1 1 30 30 PHE CD2 C 13 132.33 0.23 . 3 . . . A 30 PHE CD2 . 17810 1 178 . 1 1 30 30 PHE CE1 C 13 130.90 0.35 . 3 . . . A 30 PHE CE1 . 17810 1 179 . 1 1 30 30 PHE CE2 C 13 130.90 0.35 . 3 . . . A 30 PHE CE2 . 17810 1 180 . 1 1 30 30 PHE CZ C 13 130.90 0.35 . 1 . . . A 30 PHE CZ . 17810 1 181 . 1 1 30 30 PHE N N 15 118.68 0.07 . 1 . . . A 30 PHE N . 17810 1 182 . 1 1 31 31 LYS C C 13 179.57 0.09 . 1 . . . A 31 LYS C . 17810 1 183 . 1 1 31 31 LYS CA C 13 60.11 0.07 . 1 . . . A 31 LYS CA . 17810 1 184 . 1 1 31 31 LYS CB C 13 31.61 0.08 . 1 . . . A 31 LYS CB . 17810 1 185 . 1 1 31 31 LYS CG C 13 27.25 0.08 . 1 . . . A 31 LYS CG . 17810 1 186 . 1 1 31 31 LYS CD C 13 29.30 0.06 . 1 . . . A 31 LYS CD . 17810 1 187 . 1 1 31 31 LYS CE C 13 41.24 0.10 . 1 . . . A 31 LYS CE . 17810 1 188 . 1 1 31 31 LYS N N 15 120.76 0.05 . 1 . . . A 31 LYS N . 17810 1 189 . 1 1 31 31 LYS NZ N 15 32.20 0.08 . 1 . . . A 31 LYS NZ . 17810 1 190 . 1 1 32 32 GLN C C 13 177.58 0.08 . 1 . . . A 32 GLN C . 17810 1 191 . 1 1 32 32 GLN CA C 13 58.92 0.06 . 1 . . . A 32 GLN CA . 17810 1 192 . 1 1 32 32 GLN CB C 13 28.97 0.06 . 1 . . . A 32 GLN CB . 17810 1 193 . 1 1 32 32 GLN CG C 13 34.18 0.09 . 1 . . . A 32 GLN CG . 17810 1 194 . 1 1 32 32 GLN CD C 13 180.04 0.05 . 1 . . . A 32 GLN CD . 17810 1 195 . 1 1 32 32 GLN N N 15 121.29 0.03 . 1 . . . A 32 GLN N . 17810 1 196 . 1 1 32 32 GLN NE2 N 15 115.61 0.06 . 1 . . . A 32 GLN NE2 . 17810 1 197 . 1 1 33 33 TYR C C 13 178.82 0.07 . 1 . . . A 33 TYR C . 17810 1 198 . 1 1 33 33 TYR CA C 13 61.59 0.04 . 1 . . . A 33 TYR CA . 17810 1 199 . 1 1 33 33 TYR CB C 13 36.98 0.19 . 1 . . . A 33 TYR CB . 17810 1 200 . 1 1 33 33 TYR CG C 13 129.82 0.13 . 1 . . . A 33 TYR CG . 17810 1 201 . 1 1 33 33 TYR CD1 C 13 132.53 0.10 . 3 . . . A 33 TYR CD1 . 17810 1 202 . 1 1 33 33 TYR CD2 C 13 132.53 0.10 . 3 . . . A 33 TYR CD2 . 17810 1 203 . 1 1 33 33 TYR CE1 C 13 118.69 0.19 . 3 . . . A 33 TYR CE1 . 17810 1 204 . 1 1 33 33 TYR CE2 C 13 118.69 0.19 . 3 . . . A 33 TYR CE2 . 17810 1 205 . 1 1 33 33 TYR CZ C 13 159.36 0.09 . 1 . . . A 33 TYR CZ . 17810 1 206 . 1 1 33 33 TYR N N 15 120.99 0.04 . 1 . . . A 33 TYR N . 17810 1 207 . 1 1 34 34 ALA C C 13 179.62 0.08 . 1 . . . A 34 ALA C . 17810 1 208 . 1 1 34 34 ALA CA C 13 56.07 0.05 . 1 . . . A 34 ALA CA . 17810 1 209 . 1 1 34 34 ALA CB C 13 18.10 0.05 . 1 . . . A 34 ALA CB . 17810 1 210 . 1 1 34 34 ALA N N 15 122.68 0.04 . 1 . . . A 34 ALA N . 17810 1 211 . 1 1 35 35 ASN C C 13 179.56 0.10 . 1 . . . A 35 ASN C . 17810 1 212 . 1 1 35 35 ASN CA C 13 57.04 0.09 . 1 . . . A 35 ASN CA . 17810 1 213 . 1 1 35 35 ASN CB C 13 39.25 0.09 . 1 . . . A 35 ASN CB . 17810 1 214 . 1 1 35 35 ASN CG C 13 176.11 0.07 . 1 . . . A 35 ASN CG . 17810 1 215 . 1 1 35 35 ASN N N 15 118.20 0.06 . 1 . . . A 35 ASN N . 17810 1 216 . 1 1 35 35 ASN ND2 N 15 113.20 0.08 . 1 . . . A 35 ASN ND2 . 17810 1 217 . 1 1 36 36 ASP C C 13 176.18 0.04 . 1 . . . A 36 ASP C . 17810 1 218 . 1 1 36 36 ASP CA C 13 55.91 0.06 . 1 . . . A 36 ASP CA . 17810 1 219 . 1 1 36 36 ASP CB C 13 38.31 0.06 . 1 . . . A 36 ASP CB . 17810 1 220 . 1 1 36 36 ASP CG C 13 177.80 0.10 . 1 . . . A 36 ASP CG . 17810 1 221 . 1 1 36 36 ASP N N 15 121.08 0.05 . 1 . . . A 36 ASP N . 17810 1 222 . 1 1 37 37 ASN C C 13 174.28 0.08 . 1 . . . A 37 ASN C . 17810 1 223 . 1 1 37 37 ASN CA C 13 53.51 0.05 . 1 . . . A 37 ASN CA . 17810 1 224 . 1 1 37 37 ASN CB C 13 40.35 0.08 . 1 . . . A 37 ASN CB . 17810 1 225 . 1 1 37 37 ASN CG C 13 176.88 0.08 . 1 . . . A 37 ASN CG . 17810 1 226 . 1 1 37 37 ASN N N 15 115.04 0.07 . 1 . . . A 37 ASN N . 17810 1 227 . 1 1 37 37 ASN ND2 N 15 114.59 0.08 . 1 . . . A 37 ASN ND2 . 17810 1 228 . 1 1 38 38 GLY C C 13 174.03 0.08 . 1 . . . A 38 GLY C . 17810 1 229 . 1 1 38 38 GLY CA C 13 46.80 0.07 . 1 . . . A 38 GLY CA . 17810 1 230 . 1 1 38 38 GLY N N 15 108.35 0.05 . 1 . . . A 38 GLY N . 17810 1 231 . 1 1 39 39 VAL C C 13 175.20 0.10 . 1 . . . A 39 VAL C . 17810 1 232 . 1 1 39 39 VAL CA C 13 61.72 0.07 . 1 . . . A 39 VAL CA . 17810 1 233 . 1 1 39 39 VAL CB C 13 31.94 0.07 . 1 . . . A 39 VAL CB . 17810 1 234 . 1 1 39 39 VAL CG1 C 13 21.94 0.04 . 1 . . . A 39 VAL CG1 . 17810 1 235 . 1 1 39 39 VAL CG2 C 13 18.20 0.04 . 1 . . . A 39 VAL CG2 . 17810 1 236 . 1 1 39 39 VAL N N 15 121.79 0.05 . 1 . . . A 39 VAL N . 17810 1 237 . 1 1 40 40 ASP C C 13 174.89 0.08 . 1 . . . A 40 ASP C . 17810 1 238 . 1 1 40 40 ASP CA C 13 52.77 0.05 . 1 . . . A 40 ASP CA . 17810 1 239 . 1 1 40 40 ASP CB C 13 41.71 0.06 . 1 . . . A 40 ASP CB . 17810 1 240 . 1 1 40 40 ASP CG C 13 180.73 0.10 . 1 . . . A 40 ASP CG . 17810 1 241 . 1 1 40 40 ASP N N 15 131.05 0.04 . 1 . . . A 40 ASP N . 17810 1 242 . 1 1 41 41 GLY C C 13 172.81 0.08 . 1 . . . A 41 GLY C . 17810 1 243 . 1 1 41 41 GLY CA C 13 45.10 0.08 . 1 . . . A 41 GLY CA . 17810 1 244 . 1 1 41 41 GLY N N 15 108.10 0.03 . 1 . . . A 41 GLY N . 17810 1 245 . 1 1 42 42 GLU C C 13 177.94 0.08 . 1 . . . A 42 GLU C . 17810 1 246 . 1 1 42 42 GLU CA C 13 55.10 0.09 . 1 . . . A 42 GLU CA . 17810 1 247 . 1 1 42 42 GLU CB C 13 31.48 0.09 . 1 . . . A 42 GLU CB . 17810 1 248 . 1 1 42 42 GLU CG C 13 35.68 0.13 . 1 . . . A 42 GLU CG . 17810 1 249 . 1 1 42 42 GLU CD C 13 181.82 0.07 . 1 . . . A 42 GLU CD . 17810 1 250 . 1 1 42 42 GLU N N 15 119.02 0.05 . 1 . . . A 42 GLU N . 17810 1 251 . 1 1 43 43 TRP C C 13 177.42 0.08 . 1 . . . A 43 TRP C . 17810 1 252 . 1 1 43 43 TRP CA C 13 57.46 0.06 . 1 . . . A 43 TRP CA . 17810 1 253 . 1 1 43 43 TRP CB C 13 33.81 0.08 . 1 . . . A 43 TRP CB . 17810 1 254 . 1 1 43 43 TRP CG C 13 111.78 0.07 . 1 . . . A 43 TRP CG . 17810 1 255 . 1 1 43 43 TRP CD1 C 13 127.17 0.08 . 1 . . . A 43 TRP CD1 . 17810 1 256 . 1 1 43 43 TRP CD2 C 13 129.71 0.05 . 1 . . . A 43 TRP CD2 . 17810 1 257 . 1 1 43 43 TRP CE2 C 13 138.49 0.05 . 1 . . . A 43 TRP CE2 . 17810 1 258 . 1 1 43 43 TRP CE3 C 13 119.87 0.09 . 1 . . . A 43 TRP CE3 . 17810 1 259 . 1 1 43 43 TRP CZ2 C 13 114.71 0.09 . 1 . . . A 43 TRP CZ2 . 17810 1 260 . 1 1 43 43 TRP CZ3 C 13 120.63 0.06 . 1 . . . A 43 TRP CZ3 . 17810 1 261 . 1 1 43 43 TRP CH2 C 13 123.17 0.06 . 1 . . . A 43 TRP CH2 . 17810 1 262 . 1 1 43 43 TRP N N 15 124.95 0.06 . 1 . . . A 43 TRP N . 17810 1 263 . 1 1 43 43 TRP NE1 N 15 131.65 0.12 . 1 . . . A 43 TRP NE1 . 17810 1 264 . 1 1 44 44 THR C C 13 174.03 0.06 . 1 . . . A 44 THR C . 17810 1 265 . 1 1 44 44 THR CA C 13 60.94 0.10 . 1 . . . A 44 THR CA . 17810 1 266 . 1 1 44 44 THR CB C 13 73.09 0.06 . 1 . . . A 44 THR CB . 17810 1 267 . 1 1 44 44 THR CG2 C 13 21.12 0.10 . 1 . . . A 44 THR CG2 . 17810 1 268 . 1 1 44 44 THR N N 15 109.21 0.08 . 1 . . . A 44 THR N . 17810 1 269 . 1 1 45 45 TYR C C 13 171.91 0.09 . 1 . . . A 45 TYR C . 17810 1 270 . 1 1 45 45 TYR CA C 13 57.84 0.06 . 1 . . . A 45 TYR CA . 17810 1 271 . 1 1 45 45 TYR CB C 13 42.62 0.05 . 1 . . . A 45 TYR CB . 17810 1 272 . 1 1 45 45 TYR CG C 13 127.79 0.06 . 1 . . . A 45 TYR CG . 17810 1 273 . 1 1 45 45 TYR CD1 C 13 132.51 0.06 . 3 . . . A 45 TYR CD1 . 17810 1 274 . 1 1 45 45 TYR CD2 C 13 132.19 0.16 . 3 . . . A 45 TYR CD2 . 17810 1 275 . 1 1 45 45 TYR CE1 C 13 118.79 0.08 . 3 . . . A 45 TYR CE1 . 17810 1 276 . 1 1 45 45 TYR CE2 C 13 116.22 0.06 . 3 . . . A 45 TYR CE2 . 17810 1 277 . 1 1 45 45 TYR CZ C 13 157.53 0.10 . 1 . . . A 45 TYR CZ . 17810 1 278 . 1 1 45 45 TYR N N 15 118.61 0.08 . 1 . . . A 45 TYR N . 17810 1 279 . 1 1 46 46 ASP C C 13 176.30 0.06 . 1 . . . A 46 ASP C . 17810 1 280 . 1 1 46 46 ASP CA C 13 50.89 0.05 . 1 . . . A 46 ASP CA . 17810 1 281 . 1 1 46 46 ASP CB C 13 42.60 0.07 . 1 . . . A 46 ASP CB . 17810 1 282 . 1 1 46 46 ASP CG C 13 180.17 0.08 . 1 . . . A 46 ASP CG . 17810 1 283 . 1 1 46 46 ASP N N 15 126.34 0.06 . 1 . . . A 46 ASP N . 17810 1 284 . 1 1 47 47 ASP C C 13 177.51 0.09 . 1 . . . A 47 ASP C . 17810 1 285 . 1 1 47 47 ASP CA C 13 54.64 0.07 . 1 . . . A 47 ASP CA . 17810 1 286 . 1 1 47 47 ASP CB C 13 43.00 0.08 . 1 . . . A 47 ASP CB . 17810 1 287 . 1 1 47 47 ASP CG C 13 179.84 0.07 . 1 . . . A 47 ASP CG . 17810 1 288 . 1 1 47 47 ASP N N 15 123.39 0.03 . 1 . . . A 47 ASP N . 17810 1 289 . 1 1 48 48 ALA C C 13 179.70 0.05 . 1 . . . A 48 ALA C . 17810 1 290 . 1 1 48 48 ALA CA C 13 53.99 0.04 . 1 . . . A 48 ALA CA . 17810 1 291 . 1 1 48 48 ALA CB C 13 19.00 0.04 . 1 . . . A 48 ALA CB . 17810 1 292 . 1 1 48 48 ALA N N 15 118.98 0.06 . 1 . . . A 48 ALA N . 17810 1 293 . 1 1 49 49 THR C C 13 175.84 0.09 . 1 . . . A 49 THR C . 17810 1 294 . 1 1 49 49 THR CA C 13 60.27 0.08 . 1 . . . A 49 THR CA . 17810 1 295 . 1 1 49 49 THR CB C 13 69.90 0.06 . 1 . . . A 49 THR CB . 17810 1 296 . 1 1 49 49 THR CG2 C 13 21.57 0.05 . 1 . . . A 49 THR CG2 . 17810 1 297 . 1 1 49 49 THR N N 15 104.23 0.03 . 1 . . . A 49 THR N . 17810 1 298 . 1 1 50 50 LYS C C 13 175.47 0.10 . 1 . . . A 50 LYS C . 17810 1 299 . 1 1 50 50 LYS CA C 13 55.59 0.08 . 1 . . . A 50 LYS CA . 17810 1 300 . 1 1 50 50 LYS CB C 13 28.03 0.08 . 1 . . . A 50 LYS CB . 17810 1 301 . 1 1 50 50 LYS CG C 13 24.39 0.11 . 1 . . . A 50 LYS CG . 17810 1 302 . 1 1 50 50 LYS CD C 13 28.29 0.20 . 1 . . . A 50 LYS CD . 17810 1 303 . 1 1 50 50 LYS CE C 13 43.33 0.09 . 1 . . . A 50 LYS CE . 17810 1 304 . 1 1 50 50 LYS N N 15 119.71 0.06 . 1 . . . A 50 LYS N . 17810 1 305 . 1 1 50 50 LYS NZ N 15 33.86 0.03 . 1 . . . A 50 LYS NZ . 17810 1 306 . 1 1 51 51 THR C C 13 174.44 0.07 . 1 . . . A 51 THR C . 17810 1 307 . 1 1 51 51 THR CA C 13 62.47 0.08 . 1 . . . A 51 THR CA . 17810 1 308 . 1 1 51 51 THR CB C 13 71.71 0.08 . 1 . . . A 51 THR CB . 17810 1 309 . 1 1 51 51 THR CG2 C 13 21.29 0.08 . 1 . . . A 51 THR CG2 . 17810 1 310 . 1 1 51 51 THR N N 15 112.00 0.04 . 1 . . . A 51 THR N . 17810 1 311 . 1 1 52 52 PHE C C 13 175.81 0.10 . 1 . . . A 52 PHE C . 17810 1 312 . 1 1 52 52 PHE CA C 13 56.58 0.08 . 1 . . . A 52 PHE CA . 17810 1 313 . 1 1 52 52 PHE CB C 13 43.06 0.17 . 1 . . . A 52 PHE CB . 17810 1 314 . 1 1 52 52 PHE CG C 13 140.02 0.17 . 1 . . . A 52 PHE CG . 17810 1 315 . 1 1 52 52 PHE CD1 C 13 131.62 0.30 . 3 . . . A 52 PHE CD1 . 17810 1 316 . 1 1 52 52 PHE CD2 C 13 131.62 0.30 . 3 . . . A 52 PHE CD2 . 17810 1 317 . 1 1 52 52 PHE CE1 C 13 130.46 0.30 . 3 . . . A 52 PHE CE1 . 17810 1 318 . 1 1 52 52 PHE CE2 C 13 130.46 0.30 . 3 . . . A 52 PHE CE2 . 17810 1 319 . 1 1 52 52 PHE CZ C 13 130.46 0.30 . 1 . . . A 52 PHE CZ . 17810 1 320 . 1 1 52 52 PHE N N 15 130.28 0.04 . 1 . . . A 52 PHE N . 17810 1 321 . 1 1 53 53 THR C C 13 172.25 0.06 . 1 . . . A 53 THR C . 17810 1 322 . 1 1 53 53 THR CA C 13 60.39 0.07 . 1 . . . A 53 THR CA . 17810 1 323 . 1 1 53 53 THR CB C 13 71.89 0.10 . 1 . . . A 53 THR CB . 17810 1 324 . 1 1 53 53 THR CG2 C 13 21.10 0.10 . 1 . . . A 53 THR CG2 . 17810 1 325 . 1 1 53 53 THR N N 15 112.21 0.06 . 1 . . . A 53 THR N . 17810 1 326 . 1 1 54 54 VAL C C 13 172.62 0.04 . 1 . . . A 54 VAL C . 17810 1 327 . 1 1 54 54 VAL CA C 13 58.48 0.07 . 1 . . . A 54 VAL CA . 17810 1 328 . 1 1 54 54 VAL CB C 13 32.72 0.08 . 1 . . . A 54 VAL CB . 17810 1 329 . 1 1 54 54 VAL CG1 C 13 21.86 0.10 . 2 . . . A 54 VAL CG1 . 17810 1 330 . 1 1 54 54 VAL CG2 C 13 19.75 0.06 . 2 . . . A 54 VAL CG2 . 17810 1 331 . 1 1 54 54 VAL N N 15 118.43 0.09 . 1 . . . A 54 VAL N . 17810 1 332 . 1 1 55 55 THR C C 13 174.17 0.05 . 1 . . . A 55 THR C . 17810 1 333 . 1 1 55 55 THR CA C 13 61.32 0.09 . 1 . . . A 55 THR CA . 17810 1 334 . 1 1 55 55 THR CB C 13 72.09 0.05 . 1 . . . A 55 THR CB . 17810 1 335 . 1 1 55 55 THR CG2 C 13 21.51 0.05 . 1 . . . A 55 THR CG2 . 17810 1 336 . 1 1 55 55 THR N N 15 124.10 0.05 . 1 . . . A 55 THR N . 17810 1 337 . 1 1 56 56 GLU C C 13 180.50 0.08 . 1 . . . A 56 GLU C . 17810 1 338 . 1 1 56 56 GLU CA C 13 57.56 0.04 . 1 . . . A 56 GLU CA . 17810 1 339 . 1 1 56 56 GLU CB C 13 33.31 0.06 . 1 . . . A 56 GLU CB . 17810 1 340 . 1 1 56 56 GLU CG C 13 38.81 0.06 . 1 . . . A 56 GLU CG . 17810 1 341 . 1 1 56 56 GLU CD C 13 183.20 0.09 . 1 . . . A 56 GLU CD . 17810 1 342 . 1 1 56 56 GLU N N 15 131.08 0.08 . 1 . . . A 56 GLU N . 17810 1 stop_ save_