data_26861 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26861 _Entry.Title ; Tunicate_crystallin_Ca2+form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-07-26 _Entry.Accession_date 2016-07-26 _Entry.Last_release_date 2016-07-27 _Entry.Original_release_date 2016-07-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details '10 mM CaCl2' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Natalia Kozlyuk . . . . 26861 2 Rachel Martin . W. . . 26861 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' 'Accelerated Technologies Center for Gene to 3D Structure' . 26861 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Rachel Martin' . 26861 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26861 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 232 26861 '15N chemical shifts' 77 26861 '1H chemical shifts' 79 26861 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 . . 2017-02-16 . original BMRB . 26861 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26860 Tunicate_EDTA_noCa2+ 26861 stop_ save_ ############### # Citations # ############### save_Citation_1 _Citation.Sf_category citations _Citation.Sf_framecode Citation_1 _Citation.Entry_ID 26861 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27992995 _Citation.Full_citation . _Citation.Title ; Calcium Binding Dramatically Stabilizes an Ancestral Crystallin Fold in tunicate beta gamma crystallin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 55 _Citation.Journal_issue 50 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 6961 _Citation.Page_last 6968 _Citation.Year 2016 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Natalia Kozlyuk . . . . 26861 1 2 Suvrajit Sengupta . . . . 26861 1 3 Jan Bierma . . . . 26861 1 4 Rachel Martin . W. . . 26861 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26861 _Assembly.ID 1 _Assembly.Name MS2 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 9057 _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 'Tunicate beta gamma crystallin' 1 $Tunicate A . yes native no no . . . 26861 1 2 'Calcium ion' 2 $entity_CA . . no . . . . . . 26861 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Tunicate _Entity.Sf_category entity _Entity.Sf_framecode Tunicate _Entity.Entry_ID 26861 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Tunicate _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 ; GKIILFEDVEFGGKKLELET SVSDLNVHGFNDIVSSIIVE SGTWFVFDDEGFSGPSYKLT PGKYPNPGSWGGNDDELSSV KQQ ; _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 83 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9057 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 26861 1 2 2 LYS . 26861 1 3 3 ILE . 26861 1 4 4 ILE . 26861 1 5 5 LEU . 26861 1 6 6 PHE . 26861 1 7 7 GLU . 26861 1 8 8 ASP . 26861 1 9 9 VAL . 26861 1 10 10 GLU . 26861 1 11 11 PHE . 26861 1 12 12 GLY . 26861 1 13 13 GLY . 26861 1 14 14 LYS . 26861 1 15 15 LYS . 26861 1 16 16 LEU . 26861 1 17 17 GLU . 26861 1 18 18 LEU . 26861 1 19 19 GLU . 26861 1 20 20 THR . 26861 1 21 21 SER . 26861 1 22 22 VAL . 26861 1 23 23 SER . 26861 1 24 24 ASP . 26861 1 25 25 LEU . 26861 1 26 26 ASN . 26861 1 27 27 VAL . 26861 1 28 28 HIS . 26861 1 29 29 GLY . 26861 1 30 30 PHE . 26861 1 31 31 ASN . 26861 1 32 32 ASP . 26861 1 33 33 ILE . 26861 1 34 34 VAL . 26861 1 35 35 SER . 26861 1 36 36 SER . 26861 1 37 37 ILE . 26861 1 38 38 ILE . 26861 1 39 39 VAL . 26861 1 40 40 GLU . 26861 1 41 41 SER . 26861 1 42 42 GLY . 26861 1 43 43 THR . 26861 1 44 44 TRP . 26861 1 45 45 PHE . 26861 1 46 46 VAL . 26861 1 47 47 PHE . 26861 1 48 48 ASP . 26861 1 49 49 ASP . 26861 1 50 50 GLU . 26861 1 51 51 GLY . 26861 1 52 52 PHE . 26861 1 53 53 SER . 26861 1 54 54 GLY . 26861 1 55 55 PRO . 26861 1 56 56 SER . 26861 1 57 57 TYR . 26861 1 58 58 LYS . 26861 1 59 59 LEU . 26861 1 60 60 THR . 26861 1 61 61 PRO . 26861 1 62 62 GLY . 26861 1 63 63 LYS . 26861 1 64 64 TYR . 26861 1 65 65 PRO . 26861 1 66 66 ASN . 26861 1 67 67 PRO . 26861 1 68 68 GLY . 26861 1 69 69 SER . 26861 1 70 70 TRP . 26861 1 71 71 GLY . 26861 1 72 72 GLY . 26861 1 73 73 ASN . 26861 1 74 74 ASP . 26861 1 75 75 ASP . 26861 1 76 76 GLU . 26861 1 77 77 LEU . 26861 1 78 78 SER . 26861 1 79 79 SER . 26861 1 80 80 VAL . 26861 1 81 81 LYS . 26861 1 82 82 GLN . 26861 1 83 83 GLN . 26861 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 26861 1 . LYS 2 2 26861 1 . ILE 3 3 26861 1 . ILE 4 4 26861 1 . LEU 5 5 26861 1 . PHE 6 6 26861 1 . GLU 7 7 26861 1 . ASP 8 8 26861 1 . VAL 9 9 26861 1 . GLU 10 10 26861 1 . PHE 11 11 26861 1 . GLY 12 12 26861 1 . GLY 13 13 26861 1 . LYS 14 14 26861 1 . LYS 15 15 26861 1 . LEU 16 16 26861 1 . GLU 17 17 26861 1 . LEU 18 18 26861 1 . GLU 19 19 26861 1 . THR 20 20 26861 1 . SER 21 21 26861 1 . VAL 22 22 26861 1 . SER 23 23 26861 1 . ASP 24 24 26861 1 . LEU 25 25 26861 1 . ASN 26 26 26861 1 . VAL 27 27 26861 1 . HIS 28 28 26861 1 . GLY 29 29 26861 1 . PHE 30 30 26861 1 . ASN 31 31 26861 1 . ASP 32 32 26861 1 . ILE 33 33 26861 1 . VAL 34 34 26861 1 . SER 35 35 26861 1 . SER 36 36 26861 1 . ILE 37 37 26861 1 . ILE 38 38 26861 1 . VAL 39 39 26861 1 . GLU 40 40 26861 1 . SER 41 41 26861 1 . GLY 42 42 26861 1 . THR 43 43 26861 1 . TRP 44 44 26861 1 . PHE 45 45 26861 1 . VAL 46 46 26861 1 . PHE 47 47 26861 1 . ASP 48 48 26861 1 . ASP 49 49 26861 1 . GLU 50 50 26861 1 . GLY 51 51 26861 1 . PHE 52 52 26861 1 . SER 53 53 26861 1 . GLY 54 54 26861 1 . PRO 55 55 26861 1 . SER 56 56 26861 1 . TYR 57 57 26861 1 . LYS 58 58 26861 1 . LEU 59 59 26861 1 . THR 60 60 26861 1 . PRO 61 61 26861 1 . GLY 62 62 26861 1 . LYS 63 63 26861 1 . TYR 64 64 26861 1 . PRO 65 65 26861 1 . ASN 66 66 26861 1 . PRO 67 67 26861 1 . GLY 68 68 26861 1 . SER 69 69 26861 1 . TRP 70 70 26861 1 . GLY 71 71 26861 1 . GLY 72 72 26861 1 . ASN 73 73 26861 1 . ASP 74 74 26861 1 . ASP 75 75 26861 1 . GLU 76 76 26861 1 . LEU 77 77 26861 1 . SER 78 78 26861 1 . SER 79 79 26861 1 . VAL 80 80 26861 1 . LYS 81 81 26861 1 . GLN 82 82 26861 1 . GLN 83 83 26861 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 26861 _Entity.ID 5654 _Entity.BMRB_code CA _Entity.Name 'CALCIUM ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 26861 5654 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 26861 5654 CA 'Three letter code' 26861 5654 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 1 CA $chem_comp_CA 26861 5654 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 26861 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Tunicate . 562 organism . 'Escherichia coli' enterobacteria . . Bacteria . Escherichia coli . . . . . . . . . . . . . 26861 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 26861 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Tunicate . 'recombinant technology' 'Escherichia coli' 'Ciona intestinalis' . . Escherichia coli . . . . . . Pet28a(+) . . . 26861 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 26861 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 26861 CA InChI=1S/Ca/q+2 InChI InChI 1.03 26861 CA [Ca++] SMILES CACTVS 3.341 26861 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 26861 CA [Ca+2] SMILES ACDLabs 10.04 26861 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 26861 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26861 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 26861 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26861 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 26861 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26861 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Tunicate beta gamma crystallin' '[U-13C; U-15N]' . . 1 $Tunicate . . 1.7 . . mM . . . . 26861 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26861 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26861 1 4 CaCl2 'natural abundance' . . 2 $entity_CA . . 10 . . mM . . . . 26861 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 26861 _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 'ionic strength' 0.01 . M 26861 1 pH 7.1 . pH 26861 1 pressure 1 . atm 26861 1 temperature 298 . K 26861 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 26861 _Software.ID 1 _Software.Name CcpNmr_Analysis _Software.Version 2.4 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 26861 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26861 1 stop_ save_ save_CcpNmr_Entry_Completion_Interface _Software.Sf_category software _Software.Sf_framecode CcpNmr_Entry_Completion_Interface _Software.Entry_ID 26861 _Software.ID 2 _Software.Name CcpNmr_Entry_Completion_Interface _Software.Version 2.1 _Software.Details 'The PDBe & CCPN Entry Completion Interface' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'PDBe & CCPN' . http://www.ebi.ac.uk/pdbe/ 26861 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data deposition' 26861 2 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 26861 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 26861 _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 INOVA . 800 . . . 26861 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 26861 _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 1H-15N HSQC/HMQC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26861 1 2 '3D HNCO' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26861 1 3 '3D HNCA' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26861 1 4 '3D HNCACB' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26861 1 5 'CBCA(CO)NH (H[N[co[{CA|ca[C]}]]])' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26861 1 6 'Expt_14 (H[N[ca[CO]]])' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26861 1 7 '3D HN(CO)CA' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26861 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 26861 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26861 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26861 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26861 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 26861 _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 . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC/HMQC' . . isotropic 26861 1 2 '3D HNCO' . . isotropic 26861 1 3 '3D HNCA' . . isotropic 26861 1 4 '3D HNCACB' . . isotropic 26861 1 5 'CBCA(CO)NH (H[N[co[{CA|ca[C]}]]])' . . isotropic 26861 1 6 'Expt_14 (H[N[ca[CO]]])' . . isotropic 26861 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CcpNmr_Analysis . . 26861 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 GLY C C 13 169.031 0.023 . 1 . 582 . . 1 GLY C . 26861 1 2 . 1 1 1 1 GLY CA C 13 43.545 0.088 . 1 . 355 . . 1 GLY CA . 26861 1 3 . 1 1 2 2 LYS H H 1 8.388 0.007 . 1 . 117 . . 2 LYS H . 26861 1 4 . 1 1 2 2 LYS HA H 1 5.349 0.017 . 1 . 1017 . . 2 LYS HA . 26861 1 5 . 1 1 2 2 LYS C C 13 172.605 0.009 . 1 . 782 . . 2 LYS C . 26861 1 6 . 1 1 2 2 LYS CA C 13 56.593 0.056 . 1 . 352 . . 2 LYS CA . 26861 1 7 . 1 1 2 2 LYS CB C 13 35.503 0.035 . 1 . 353 . . 2 LYS CB . 26861 1 8 . 1 1 2 2 LYS N N 15 121.064 0.066 . 1 . 118 . . 2 LYS N . 26861 1 9 . 1 1 3 3 ILE H H 1 8.716 0.009 . 1 . 111 . . 3 ILE H . 26861 1 10 . 1 1 3 3 ILE HB H 1 0.876 0.02 . 1 . 853 . . 3 ILE HB . 26861 1 11 . 1 1 3 3 ILE C C 13 170.223 0.012 . 1 . 581 . . 3 ILE C . 26861 1 12 . 1 1 3 3 ILE CA C 13 58.628 0.055 . 1 . 345 . . 3 ILE CA . 26861 1 13 . 1 1 3 3 ILE CB C 13 41.060 0.102 . 1 . 346 . . 3 ILE CB . 26861 1 14 . 1 1 3 3 ILE N N 15 129.175 0.049 . 1 . 112 . . 3 ILE N . 26861 1 15 . 1 1 4 4 ILE H H 1 9.141 0.006 . 1 . 115 . . 4 ILE H . 26861 1 16 . 1 1 4 4 ILE C C 13 173.889 0.004 . 1 . 783 . . 4 ILE C . 26861 1 17 . 1 1 4 4 ILE CA C 13 60.445 0.061 . 1 . 350 . . 4 ILE CA . 26861 1 18 . 1 1 4 4 ILE CB C 13 39.765 0.079 . 1 . 348 . . 4 ILE CB . 26861 1 19 . 1 1 4 4 ILE N N 15 126.003 0.046 . 1 . 116 . . 4 ILE N . 26861 1 20 . 1 1 5 5 LEU H H 1 8.702 0.007 . 1 . 35 . . 5 LEU H . 26861 1 21 . 1 1 5 5 LEU C C 13 175.099 0.008 . 1 . 784 . . 5 LEU C . 26861 1 22 . 1 1 5 5 LEU CA C 13 53.314 0.032 . 1 . 386 . . 5 LEU CA . 26861 1 23 . 1 1 5 5 LEU CB C 13 42.979 0.011 . 1 . 387 . . 5 LEU CB . 26861 1 24 . 1 1 5 5 LEU N N 15 125.559 0.057 . 1 . 36 . . 5 LEU N . 26861 1 25 . 1 1 6 6 PHE H H 1 8.836 0.006 . 1 . 27 . . 6 PHE H . 26861 1 26 . 1 1 6 6 PHE C C 13 176.947 0.01 . 1 . 785 . . 6 PHE C . 26861 1 27 . 1 1 6 6 PHE CA C 13 57.339 0.04 . 1 . 208 . . 6 PHE CA . 26861 1 28 . 1 1 6 6 PHE CB C 13 40.802 0.026 . 1 . 220 . . 6 PHE CB . 26861 1 29 . 1 1 6 6 PHE N N 15 117.087 0.049 . 1 . 28 . . 6 PHE N . 26861 1 30 . 1 1 7 7 GLU H H 1 9.263 0.005 . 1 . 101 . . 7 GLU H . 26861 1 31 . 1 1 7 7 GLU C C 13 175.319 0.007 . 1 . 786 . . 7 GLU C . 26861 1 32 . 1 1 7 7 GLU CA C 13 58.173 0.074 . 1 . 465 . . 7 GLU CA . 26861 1 33 . 1 1 7 7 GLU CB C 13 32.482 0.021 . 1 . 322 . . 7 GLU CB . 26861 1 34 . 1 1 7 7 GLU N N 15 122.658 0.04 . 1 . 102 . . 7 GLU N . 26861 1 35 . 1 1 8 8 ASP H H 1 8.403 0.006 . 1 . 147 . . 8 ASP H . 26861 1 36 . 1 1 8 8 ASP C C 13 176.817 0.004 . 1 . 787 . . 8 ASP C . 26861 1 37 . 1 1 8 8 ASP CA C 13 52.277 0.045 . 1 . 405 . . 8 ASP CA . 26861 1 38 . 1 1 8 8 ASP CB C 13 42.960 0.063 . 1 . 404 . . 8 ASP CB . 26861 1 39 . 1 1 8 8 ASP N N 15 117.456 0.048 . 1 . 148 . . 8 ASP N . 26861 1 40 . 1 1 9 9 VAL H H 1 8.405 0.009 . 1 . 141 . . 9 VAL H . 26861 1 41 . 1 1 9 9 VAL C C 13 175.265 0.061 . 1 . 788 . . 9 VAL C . 26861 1 42 . 1 1 9 9 VAL CA C 13 62.006 0.05 . 1 . 392 . . 9 VAL CA . 26861 1 43 . 1 1 9 9 VAL CB C 13 32.980 0.042 . 1 . 395 . . 9 VAL CB . 26861 1 44 . 1 1 9 9 VAL N N 15 113.318 0.066 . 1 . 142 . . 9 VAL N . 26861 1 45 . 1 1 10 10 GLU H H 1 9.292 0.011 . 1 . 45 . . 10 GLU H . 26861 1 46 . 1 1 10 10 GLU C C 13 174.945 0.08 . 1 . 1298 . . 10 GLU C . 26861 1 47 . 1 1 10 10 GLU CA C 13 56.897 0.083 . 1 . 242 . . 10 GLU CA . 26861 1 48 . 1 1 10 10 GLU CB C 13 26.080 0.049 . 1 . 243 . . 10 GLU CB . 26861 1 49 . 1 1 10 10 GLU N N 15 114.250 0.062 . 1 . 46 . . 10 GLU N . 26861 1 50 . 1 1 11 11 PHE H H 1 7.774 0.005 . 1 . 139 . . 11 PHE H . 26861 1 51 . 1 1 11 11 PHE C C 13 175.701 0.013 . 1 . 789 . . 11 PHE C . 26861 1 52 . 1 1 11 11 PHE CA C 13 56.120 0.058 . 1 . 472 . . 11 PHE CA . 26861 1 53 . 1 1 11 11 PHE CB C 13 34.973 0.016 . 1 . 388 . . 11 PHE CB . 26861 1 54 . 1 1 11 11 PHE N N 15 113.172 0.06 . 1 . 140 . . 11 PHE N . 26861 1 55 . 1 1 12 12 GLY H H 1 6.631 0.01 . 1 . 73 . . 12 GLY H . 26861 1 56 . 1 1 12 12 GLY C C 13 173.133 0.013 . 1 . 790 . . 12 GLY C . 26861 1 57 . 1 1 12 12 GLY CA C 13 44.079 0.102 . 1 . 282 . . 12 GLY CA . 26861 1 58 . 1 1 12 12 GLY N N 15 105.600 0.1 . 1 . 74 . . 12 GLY N . 26861 1 59 . 1 1 13 13 GLY H H 1 8.288 0.007 . 1 . 107 . . 13 GLY H . 26861 1 60 . 1 1 13 13 GLY C C 13 174.646 0.016 . 1 . 791 . . 13 GLY C . 26861 1 61 . 1 1 13 13 GLY CA C 13 45.217 0.077 . 1 . 339 . . 13 GLY CA . 26861 1 62 . 1 1 13 13 GLY N N 15 105.657 0.051 . 1 . 108 . . 13 GLY N . 26861 1 63 . 1 1 14 14 LYS H H 1 8.926 0.007 . 1 . 774 . . 14 LYS H . 26861 1 64 . 1 1 14 14 LYS C C 13 174.194 0.02 . 1 . 792 . . 14 LYS C . 26861 1 65 . 1 1 14 14 LYS CA C 13 57.999 0.051 . 1 . 776 . . 14 LYS CA . 26861 1 66 . 1 1 14 14 LYS CB C 13 33.802 0.054 . 1 . 779 . . 14 LYS CB . 26861 1 67 . 1 1 14 14 LYS N N 15 120.867 0.051 . 1 . 775 . . 14 LYS N . 26861 1 68 . 1 1 15 15 LYS H H 1 8.178 0.004 . 1 . 105 . . 15 LYS H . 26861 1 69 . 1 1 15 15 LYS C C 13 174.820 0.031 . 1 . 793 . . 15 LYS C . 26861 1 70 . 1 1 15 15 LYS CA C 13 53.406 0.042 . 1 . 334 . . 15 LYS CA . 26861 1 71 . 1 1 15 15 LYS CB C 13 37.025 0.053 . 1 . 333 . . 15 LYS CB . 26861 1 72 . 1 1 15 15 LYS N N 15 117.438 0.064 . 1 . 106 . . 15 LYS N . 26861 1 73 . 1 1 16 16 LEU H H 1 8.507 0.006 . 1 . 161 . . 16 LEU H . 26861 1 74 . 1 1 16 16 LEU C C 13 173.809 0.017 . 1 . 794 . . 16 LEU C . 26861 1 75 . 1 1 16 16 LEU CA C 13 53.424 0.077 . 1 . 705 . . 16 LEU CA . 26861 1 76 . 1 1 16 16 LEU CB C 13 43.527 0.057 . 1 . 430 . . 16 LEU CB . 26861 1 77 . 1 1 16 16 LEU N N 15 125.526 0.07 . 1 . 162 . . 16 LEU N . 26861 1 78 . 1 1 17 17 GLU H H 1 8.457 0.004 . 1 . 137 . . 17 GLU H . 26861 1 79 . 1 1 17 17 GLU C C 13 175.185 0.009 . 1 . 795 . . 17 GLU C . 26861 1 80 . 1 1 17 17 GLU CA C 13 54.822 0.092 . 1 . 385 . . 17 GLU CA . 26861 1 81 . 1 1 17 17 GLU CB C 13 31.000 0.071 . 1 . 384 . . 17 GLU CB . 26861 1 82 . 1 1 17 17 GLU N N 15 126.304 0.05 . 1 . 138 . . 17 GLU N . 26861 1 83 . 1 1 18 18 LEU H H 1 9.001 0.008 . 1 . 740 . . 18 LEU H . 26861 1 84 . 1 1 18 18 LEU C C 13 175.696 0.056 . 1 . 796 . . 18 LEU C . 26861 1 85 . 1 1 18 18 LEU CA C 13 53.695 0.06 . 1 . 742 . . 18 LEU CA . 26861 1 86 . 1 1 18 18 LEU CB C 13 46.078 0.031 . 1 . 749 . . 18 LEU CB . 26861 1 87 . 1 1 18 18 LEU N N 15 123.021 0.064 . 1 . 741 . . 18 LEU N . 26861 1 88 . 1 1 19 19 GLU H H 1 8.795 0.005 . 1 . 55 . . 19 GLU H . 26861 1 89 . 1 1 19 19 GLU C C 13 175.528 0.061 . 1 . 1292 . . 19 GLU C . 26861 1 90 . 1 1 19 19 GLU CA C 13 54.899 0.04 . 1 . 251 . . 19 GLU CA . 26861 1 91 . 1 1 19 19 GLU CB C 13 32.311 0.063 . 1 . 452 . . 19 GLU CB . 26861 1 92 . 1 1 19 19 GLU N N 15 117.386 0.043 . 1 . 56 . . 19 GLU N . 26861 1 93 . 1 1 20 20 THR H H 1 7.645 0.005 . 1 . 77 . . 20 THR H . 26861 1 94 . 1 1 20 20 THR C C 13 171.728 0.008 . 1 . 797 . . 20 THR C . 26861 1 95 . 1 1 20 20 THR CA C 13 59.249 0.043 . 1 . 288 . . 20 THR CA . 26861 1 96 . 1 1 20 20 THR CB C 13 71.347 0.075 . 1 . 287 . . 20 THR CB . 26861 1 97 . 1 1 20 20 THR N N 15 112.586 0.067 . 1 . 78 . . 20 THR N . 26861 1 98 . 1 1 21 21 SER H H 1 7.972 0.005 . 1 . 121 . . 21 SER H . 26861 1 99 . 1 1 21 21 SER C C 13 174.383 0.032 . 1 . 480 . . 21 SER C . 26861 1 100 . 1 1 21 21 SER CA C 13 59.714 0.04 . 1 . 214 . . 21 SER CA . 26861 1 101 . 1 1 21 21 SER CB C 13 63.956 0.025 . 1 . 181 . . 21 SER CB . 26861 1 102 . 1 1 21 21 SER N N 15 114.534 0.091 . 1 . 122 . . 21 SER N . 26861 1 103 . 1 1 22 22 VAL H H 1 9.627 0.006 . 1 . 7 . . 22 VAL H . 26861 1 104 . 1 1 22 22 VAL C C 13 174.660 0.005 . 1 . 799 . . 22 VAL C . 26861 1 105 . 1 1 22 22 VAL CA C 13 62.158 0.055 . 1 . 709 . . 22 VAL CA . 26861 1 106 . 1 1 22 22 VAL CB C 13 36.144 0.005 . 1 . 183 . . 22 VAL CB . 26861 1 107 . 1 1 22 22 VAL N N 15 123.117 0.066 . 1 . 8 . . 22 VAL N . 26861 1 108 . 1 1 23 23 SER H H 1 8.994 0.001 . 1 . 1300 . . 23 SER H . 26861 1 109 . 1 1 23 23 SER C C 13 173.537 0.009 . 1 . 1304 . . 23 SER C . 26861 1 110 . 1 1 23 23 SER CA C 13 60.359 0.028 . 1 . 1303 . . 23 SER CA . 26861 1 111 . 1 1 23 23 SER CB C 13 63.162 0.059 . 1 . 1302 . . 23 SER CB . 26861 1 112 . 1 1 23 23 SER N N 15 122.884 0.08 . 1 . 1301 . . 23 SER N . 26861 1 113 . 1 1 24 24 ASP H H 1 7.667 0.007 . 1 . 163 . . 24 ASP H . 26861 1 114 . 1 1 24 24 ASP C C 13 177.576 0.01 . 1 . 476 . . 24 ASP C . 26861 1 115 . 1 1 24 24 ASP CA C 13 53.385 0.061 . 1 . 435 . . 24 ASP CA . 26861 1 116 . 1 1 24 24 ASP CB C 13 41.792 0.065 . 1 . 211 . . 24 ASP CB . 26861 1 117 . 1 1 24 24 ASP N N 15 118.429 0.058 . 1 . 164 . . 24 ASP N . 26861 1 118 . 1 1 25 25 LEU H H 1 8.733 0.005 . 1 . 3 . . 25 LEU H . 26861 1 119 . 1 1 25 25 LEU C C 13 179.430 0.011 . 1 . 801 . . 25 LEU C . 26861 1 120 . 1 1 25 25 LEU CA C 13 57.431 0.043 . 1 . 178 . . 25 LEU CA . 26861 1 121 . 1 1 25 25 LEU CB C 13 42.315 0.113 . 1 . 714 . . 25 LEU CB . 26861 1 122 . 1 1 25 25 LEU N N 15 124.068 0.065 . 1 . 4 . . 25 LEU N . 26861 1 123 . 1 1 26 26 ASN H H 1 9.425 0.012 . 1 . 85 . . 26 ASN H . 26861 1 124 . 1 1 26 26 ASN C C 13 178.550 0.009 . 1 . 802 . . 26 ASN C . 26861 1 125 . 1 1 26 26 ASN CA C 13 56.914 0.081 . 1 . 301 . . 26 ASN CA . 26861 1 126 . 1 1 26 26 ASN CB C 13 39.149 0.106 . 1 . 299 . . 26 ASN CB . 26861 1 127 . 1 1 26 26 ASN N N 15 121.173 0.045 . 1 . 86 . . 26 ASN N . 26861 1 128 . 1 1 27 27 VAL H H 1 7.663 0.01 . 1 . 71 . . 27 VAL H . 26861 1 129 . 1 1 27 27 VAL C C 13 175.937 0.059 . 1 . 803 . . 27 VAL C . 26861 1 130 . 1 1 27 27 VAL CA C 13 64.930 0.051 . 1 . 280 . . 27 VAL CA . 26861 1 131 . 1 1 27 27 VAL CB C 13 31.637 0.013 . 1 . 281 . . 27 VAL CB . 26861 1 132 . 1 1 27 27 VAL N N 15 117.192 0.081 . 1 . 72 . . 27 VAL N . 26861 1 133 . 1 1 28 28 HIS H H 1 6.939 0.006 . 1 . 125 . . 28 HIS H . 26861 1 134 . 1 1 28 28 HIS C C 13 175.770 0.04 . 1 . 804 . . 28 HIS C . 26861 1 135 . 1 1 28 28 HIS CA C 13 55.042 0.018 . 1 . 363 . . 28 HIS CA . 26861 1 136 . 1 1 28 28 HIS CB C 13 33.807 0.029 . 1 . 364 . . 28 HIS CB . 26861 1 137 . 1 1 28 28 HIS N N 15 116.345 0.1 . 1 . 126 . . 28 HIS N . 26861 1 138 . 1 1 29 29 GLY H H 1 7.978 0.011 . 1 . 113 . . 29 GLY H . 26861 1 139 . 1 1 29 29 GLY C C 13 175.277 0.013 . 1 . 805 . . 29 GLY C . 26861 1 140 . 1 1 29 29 GLY CA C 13 47.196 0.077 . 1 . 347 . . 29 GLY CA . 26861 1 141 . 1 1 29 29 GLY N N 15 109.226 0.091 . 1 . 114 . . 29 GLY N . 26861 1 142 . 1 1 30 30 PHE H H 1 7.715 0.011 . 1 . 9 . . 30 PHE H . 26861 1 143 . 1 1 30 30 PHE C C 13 175.222 0.034 . 1 . 1291 . . 30 PHE C . 26861 1 144 . 1 1 30 30 PHE CA C 13 56.664 0.107 . 1 . 185 . . 30 PHE CA . 26861 1 145 . 1 1 30 30 PHE CB C 13 44.130 0.035 . 1 . 186 . . 30 PHE CB . 26861 1 146 . 1 1 30 30 PHE N N 15 120.918 0.049 . 1 . 10 . . 30 PHE N . 26861 1 147 . 1 1 31 31 ASN H H 1 8.715 0.008 . 1 . 165 . . 31 ASN H . 26861 1 148 . 1 1 31 31 ASN C C 13 173.553 0.037 . 1 . 806 . . 31 ASN C . 26861 1 149 . 1 1 31 31 ASN CA C 13 54.301 0.034 . 1 . 437 . . 31 ASN CA . 26861 1 150 . 1 1 31 31 ASN CB C 13 40.396 0.038 . 1 . 439 . . 31 ASN CB . 26861 1 151 . 1 1 31 31 ASN N N 15 121.191 0.056 . 1 . 166 . . 31 ASN N . 26861 1 152 . 1 1 32 32 ASP H H 1 7.896 0.01 . 1 . 157 . . 32 ASP H . 26861 1 153 . 1 1 32 32 ASP C C 13 173.427 0.007 . 1 . 532 . . 32 ASP C . 26861 1 154 . 1 1 32 32 ASP CA C 13 55.825 0.017 . 1 . 273 . . 32 ASP CA . 26861 1 155 . 1 1 32 32 ASP CB C 13 38.769 0.009 . 1 . 272 . . 32 ASP CB . 26861 1 156 . 1 1 32 32 ASP N N 15 123.453 0.055 . 1 . 158 . . 32 ASP N . 26861 1 157 . 1 1 33 33 ILE H H 1 8.487 0.008 . 1 . 65 . . 33 ILE H . 26861 1 158 . 1 1 33 33 ILE C C 13 177.975 0.022 . 1 . 807 . . 33 ILE C . 26861 1 159 . 1 1 33 33 ILE CA C 13 61.500 0.057 . 1 . 270 . . 33 ILE CA . 26861 1 160 . 1 1 33 33 ILE CB C 13 43.471 0.05 . 1 . 271 . . 33 ILE CB . 26861 1 161 . 1 1 33 33 ILE N N 15 105.893 0.093 . 1 . 66 . . 33 ILE N . 26861 1 162 . 1 1 34 34 VAL H H 1 8.941 0.008 . 1 . 61 . . 34 VAL H . 26861 1 163 . 1 1 34 34 VAL C C 13 177.114 0.047 . 1 . 808 . . 34 VAL C . 26861 1 164 . 1 1 34 34 VAL CA C 13 65.823 0.052 . 1 . 262 . . 34 VAL CA . 26861 1 165 . 1 1 34 34 VAL CB C 13 31.955 0.066 . 1 . 711 . . 34 VAL CB . 26861 1 166 . 1 1 34 34 VAL N N 15 126.758 0.047 . 1 . 62 . . 34 VAL N . 26861 1 167 . 1 1 35 35 SER H H 1 8.640 0.007 . 1 . 67 . . 35 SER H . 26861 1 168 . 1 1 35 35 SER C C 13 171.352 0.01 . 1 . 809 . . 35 SER C . 26861 1 169 . 1 1 35 35 SER CA C 13 58.543 0.077 . 1 . 274 . . 35 SER CA . 26861 1 170 . 1 1 35 35 SER CB C 13 66.661 0.063 . 1 . 712 . . 35 SER CB . 26861 1 171 . 1 1 35 35 SER N N 15 122.163 0.054 . 1 . 68 . . 35 SER N . 26861 1 172 . 1 1 36 36 SER H H 1 8.101 0.008 . 1 . 21 . . 36 SER H . 26861 1 173 . 1 1 36 36 SER C C 13 173.029 0.013 . 1 . 810 . . 36 SER C . 26861 1 174 . 1 1 36 36 SER CA C 13 60.391 0.057 . 1 . 197 . . 36 SER CA . 26861 1 175 . 1 1 36 36 SER CB C 13 64.936 0.018 . 1 . 215 . . 36 SER CB . 26861 1 176 . 1 1 36 36 SER N N 15 109.071 0.076 . 1 . 22 . . 36 SER N . 26861 1 177 . 1 1 37 37 ILE H H 1 9.261 0.008 . 1 . 143 . . 37 ILE H . 26861 1 178 . 1 1 37 37 ILE C C 13 175.317 0.011 . 1 . 811 . . 37 ILE C . 26861 1 179 . 1 1 37 37 ILE CA C 13 61.390 0.078 . 1 . 473 . . 37 ILE CA . 26861 1 180 . 1 1 37 37 ILE CB C 13 45.750 0.054 . 1 . 401 . . 37 ILE CB . 26861 1 181 . 1 1 37 37 ILE N N 15 117.951 0.059 . 1 . 144 . . 37 ILE N . 26861 1 182 . 1 1 38 38 ILE H H 1 9.687 0.007 . 1 . 149 . . 38 ILE H . 26861 1 183 . 1 1 38 38 ILE C C 13 175.092 0.014 . 1 . 1296 . . 38 ILE C . 26861 1 184 . 1 1 38 38 ILE CA C 13 62.085 0.067 . 1 . 411 . . 38 ILE CA . 26861 1 185 . 1 1 38 38 ILE CB C 13 42.328 0.042 . 1 . 408 . . 38 ILE CB . 26861 1 186 . 1 1 38 38 ILE N N 15 126.086 0.033 . 1 . 150 . . 38 ILE N . 26861 1 187 . 1 1 39 39 VAL H H 1 9.148 0.007 . 1 . 37 . . 39 VAL H . 26861 1 188 . 1 1 39 39 VAL C C 13 176.346 0.032 . 1 . 812 . . 39 VAL C . 26861 1 189 . 1 1 39 39 VAL CA C 13 62.139 0.028 . 1 . 669 . . 39 VAL CA . 26861 1 190 . 1 1 39 39 VAL CB C 13 32.032 0.251 . 1 . 230 . . 39 VAL CB . 26861 1 191 . 1 1 39 39 VAL N N 15 127.191 0.04 . 1 . 38 . . 39 VAL N . 26861 1 192 . 1 1 40 40 GLU H H 1 8.316 0.007 . 1 . 171 . . 40 GLU H . 26861 1 193 . 1 1 40 40 GLU C C 13 176.458 0.016 . 1 . 559 . . 40 GLU C . 26861 1 194 . 1 1 40 40 GLU CA C 13 58.586 0.078 . 1 . 448 . . 40 GLU CA . 26861 1 195 . 1 1 40 40 GLU CB C 13 31.455 0.053 . 1 . 316 . . 40 GLU CB . 26861 1 196 . 1 1 40 40 GLU N N 15 129.284 0.042 . 1 . 172 . . 40 GLU N . 26861 1 197 . 1 1 41 41 SER H H 1 8.125 0.01 . 1 . 97 . . 41 SER H . 26861 1 198 . 1 1 41 41 SER C C 13 174.010 0.023 . 1 . 813 . . 41 SER C . 26861 1 199 . 1 1 41 41 SER CA C 13 57.915 0.035 . 1 . 317 . . 41 SER CA . 26861 1 200 . 1 1 41 41 SER CB C 13 64.115 0.015 . 1 . 318 . . 41 SER CB . 26861 1 201 . 1 1 41 41 SER N N 15 109.122 0.057 . 1 . 98 . . 41 SER N . 26861 1 202 . 1 1 42 42 GLY H H 1 8.734 0.005 . 1 . 751 . . 42 GLY H . 26861 1 203 . 1 1 42 42 GLY C C 13 170.210 0.028 . 1 . 814 . . 42 GLY C . 26861 1 204 . 1 1 42 42 GLY CA C 13 44.368 0.063 . 1 . 753 . . 42 GLY CA . 26861 1 205 . 1 1 42 42 GLY N N 15 111.875 0.013 . 1 . 752 . . 42 GLY N . 26861 1 206 . 1 1 43 43 THR H H 1 7.705 0.006 . 1 . 17 . . 43 THR H . 26861 1 207 . 1 1 43 43 THR C C 13 173.372 0.013 . 1 . 815 . . 43 THR C . 26861 1 208 . 1 1 43 43 THR CA C 13 62.214 0.078 . 1 . 192 . . 43 THR CA . 26861 1 209 . 1 1 43 43 THR CB C 13 69.898 0.051 . 1 . 193 . . 43 THR CB . 26861 1 210 . 1 1 43 43 THR N N 15 112.163 0.075 . 1 . 18 . . 43 THR N . 26861 1 211 . 1 1 44 44 TRP H H 1 8.767 0.007 . 1 . 79 . . 44 TRP H . 26861 1 212 . 1 1 44 44 TRP C C 13 173.703 0.013 . 1 . 816 . . 44 TRP C . 26861 1 213 . 1 1 44 44 TRP CA C 13 55.364 0.068 . 1 . 290 . . 44 TRP CA . 26861 1 214 . 1 1 44 44 TRP CB C 13 32.918 0.05 . 1 . 289 . . 44 TRP CB . 26861 1 215 . 1 1 44 44 TRP N N 15 125.961 0.056 . 1 . 80 . . 44 TRP N . 26861 1 216 . 1 1 45 45 PHE H H 1 9.670 0.008 . 1 . 103 . . 45 PHE H . 26861 1 217 . 1 1 45 45 PHE C C 13 175.220 0.012 . 1 . 817 . . 45 PHE C . 26861 1 218 . 1 1 45 45 PHE CA C 13 56.260 0.06 . 1 . 466 . . 45 PHE CA . 26861 1 219 . 1 1 45 45 PHE CB C 13 42.304 0.094 . 1 . 332 . . 45 PHE CB . 26861 1 220 . 1 1 45 45 PHE N N 15 120.185 0.041 . 1 . 104 . . 45 PHE N . 26861 1 221 . 1 1 46 46 VAL H H 1 8.812 0.006 . 1 . 109 . . 46 VAL H . 26861 1 222 . 1 1 46 46 VAL C C 13 173.728 0.007 . 1 . 818 . . 46 VAL C . 26861 1 223 . 1 1 46 46 VAL CA C 13 58.800 0.081 . 1 . 341 . . 46 VAL CA . 26861 1 224 . 1 1 46 46 VAL CB C 13 33.500 0.038 . 1 . 344 . . 46 VAL CB . 26861 1 225 . 1 1 46 46 VAL N N 15 115.107 0.08 . 1 . 110 . . 46 VAL N . 26861 1 226 . 1 1 47 47 PHE H H 1 8.873 0.01 . 1 . 69 . . 47 PHE H . 26861 1 227 . 1 1 47 47 PHE C C 13 177.548 0.016 . 1 . 819 . . 47 PHE C . 26861 1 228 . 1 1 47 47 PHE CA C 13 56.523 0.077 . 1 . 278 . . 47 PHE CA . 26861 1 229 . 1 1 47 47 PHE CB C 13 41.672 0.029 . 1 . 279 . . 47 PHE CB . 26861 1 230 . 1 1 47 47 PHE N N 15 119.264 0.062 . 1 . 70 . . 47 PHE N . 26861 1 231 . 1 1 48 48 ASP H H 1 9.035 0.004 . 1 . 119 . . 48 ASP H . 26861 1 232 . 1 1 48 48 ASP C C 13 175.265 0.023 . 1 . 820 . . 48 ASP C . 26861 1 233 . 1 1 48 48 ASP CA C 13 56.031 0.093 . 1 . 687 . . 48 ASP CA . 26861 1 234 . 1 1 48 48 ASP CB C 13 41.783 0.004 . 1 . 686 . . 48 ASP CB . 26861 1 235 . 1 1 48 48 ASP N N 15 121.855 0.042 . 1 . 120 . . 48 ASP N . 26861 1 236 . 1 1 49 49 ASP H H 1 7.959 0.004 . 1 . 25 . . 49 ASP H . 26861 1 237 . 1 1 49 49 ASP C C 13 175.191 0.073 . 1 . 1294 . . 49 ASP C . 26861 1 238 . 1 1 49 49 ASP CA C 13 52.687 0.027 . 1 . 206 . . 49 ASP CA . 26861 1 239 . 1 1 49 49 ASP CB C 13 42.626 0.036 . 1 . 207 . . 49 ASP CB . 26861 1 240 . 1 1 49 49 ASP N N 15 118.566 0.06 . 1 . 26 . . 49 ASP N . 26861 1 241 . 1 1 50 50 GLU H H 1 9.356 0.009 . 1 . 129 . . 50 GLU H . 26861 1 242 . 1 1 50 50 GLU C C 13 176.651 0.011 . 1 . 821 . . 50 GLU C . 26861 1 243 . 1 1 50 50 GLU CA C 13 57.533 0.017 . 1 . 368 . . 50 GLU CA . 26861 1 244 . 1 1 50 50 GLU CB C 13 29.456 0.017 . 1 . 369 . . 50 GLU CB . 26861 1 245 . 1 1 50 50 GLU N N 15 121.066 0.073 . 1 . 130 . . 50 GLU N . 26861 1 246 . 1 1 51 51 GLY H H 1 9.408 0.008 . 1 . 53 . . 51 GLY H . 26861 1 247 . 1 1 51 51 GLY C C 13 174.629 0.017 . 1 . 822 . . 51 GLY C . 26861 1 248 . 1 1 51 51 GLY CA C 13 46.436 0.074 . 1 . 458 . . 51 GLY CA . 26861 1 249 . 1 1 51 51 GLY N N 15 108.166 0.079 . 1 . 54 . . 51 GLY N . 26861 1 250 . 1 1 52 52 PHE H H 1 7.692 0.007 . 1 . 91 . . 52 PHE H . 26861 1 251 . 1 1 52 52 PHE C C 13 174.177 0.008 . 1 . 823 . . 52 PHE C . 26861 1 252 . 1 1 52 52 PHE CA C 13 54.323 0.047 . 1 . 308 . . 52 PHE CA . 26861 1 253 . 1 1 52 52 PHE CB C 13 35.638 0.077 . 1 . 309 . . 52 PHE CB . 26861 1 254 . 1 1 52 52 PHE N N 15 114.173 0.084 . 1 . 92 . . 52 PHE N . 26861 1 255 . 1 1 53 53 SER H H 1 6.232 0.003 . 1 . 39 . . 53 SER H . 26861 1 256 . 1 1 53 53 SER C C 13 172.247 0.021 . 1 . 824 . . 53 SER C . 26861 1 257 . 1 1 53 53 SER CA C 13 56.361 0.015 . 1 . 233 . . 53 SER CA . 26861 1 258 . 1 1 53 53 SER CB C 13 66.077 0.064 . 1 . 234 . . 53 SER CB . 26861 1 259 . 1 1 53 53 SER N N 15 112.359 0.104 . 1 . 40 . . 53 SER N . 26861 1 260 . 1 1 54 54 GLY H H 1 8.159 0.002 . 1 . 19 . . 54 GLY H . 26861 1 261 . 1 1 54 54 GLY C C 13 171.425 . . 1 . 825 . . 54 GLY C . 26861 1 262 . 1 1 54 54 GLY CA C 13 44.854 0.029 . 1 . 194 . . 54 GLY CA . 26861 1 263 . 1 1 54 54 GLY N N 15 106.977 0.09 . 1 . 20 . . 54 GLY N . 26861 1 264 . 1 1 55 55 PRO C C 13 174.026 0.009 . 1 . 636 . . 55 PRO C . 26861 1 265 . 1 1 55 55 PRO CA C 13 64.514 0.043 . 1 . 422 . . 55 PRO CA . 26861 1 266 . 1 1 55 55 PRO CB C 13 32.015 0.017 . 1 . 424 . . 55 PRO CB . 26861 1 267 . 1 1 56 56 SER H H 1 7.452 0.005 . 1 . 155 . . 56 SER H . 26861 1 268 . 1 1 56 56 SER C C 13 173.283 0.005 . 1 . 841 . . 56 SER C . 26861 1 269 . 1 1 56 56 SER CA C 13 54.852 0.06 . 1 . 423 . . 56 SER CA . 26861 1 270 . 1 1 56 56 SER CB C 13 67.765 0.092 . 1 . 421 . . 56 SER CB . 26861 1 271 . 1 1 56 56 SER N N 15 114.756 0.073 . 1 . 156 . . 56 SER N . 26861 1 272 . 1 1 57 57 TYR H H 1 8.465 0.004 . 1 . 145 . . 57 TYR H . 26861 1 273 . 1 1 57 57 TYR C C 13 173.930 0.014 . 1 . 842 . . 57 TYR C . 26861 1 274 . 1 1 57 57 TYR CA C 13 55.827 0.052 . 1 . 620 . . 57 TYR CA . 26861 1 275 . 1 1 57 57 TYR CB C 13 39.401 0.077 . 1 . 773 . . 57 TYR CB . 26861 1 276 . 1 1 57 57 TYR N N 15 120.399 0.116 . 1 . 146 . . 57 TYR N . 26861 1 277 . 1 1 58 58 LYS H H 1 8.659 0.004 . 1 . 127 . . 58 LYS H . 26861 1 278 . 1 1 58 58 LYS C C 13 175.117 0.037 . 1 . 843 . . 58 LYS C . 26861 1 279 . 1 1 58 58 LYS CA C 13 55.889 0.034 . 1 . 781 . . 58 LYS CA . 26861 1 280 . 1 1 58 58 LYS CB C 13 33.427 0.006 . 1 . 367 . . 58 LYS CB . 26861 1 281 . 1 1 58 58 LYS N N 15 125.788 0.035 . 1 . 128 . . 58 LYS N . 26861 1 282 . 1 1 59 59 LEU H H 1 9.572 0.006 . 1 . 51 . . 59 LEU H . 26861 1 283 . 1 1 59 59 LEU C C 13 175.056 . . 1 . 521 . . 59 LEU C . 26861 1 284 . 1 1 59 59 LEU CA C 13 54.279 0.038 . 1 . 248 . . 59 LEU CA . 26861 1 285 . 1 1 59 59 LEU CB C 13 44.679 0.003 . 1 . 249 . . 59 LEU CB . 26861 1 286 . 1 1 59 59 LEU N N 15 129.165 0.048 . 1 . 52 . . 59 LEU N . 26861 1 287 . 1 1 60 60 THR H H 1 7.335 0.004 . 1 . 135 . . 60 THR H . 26861 1 288 . 1 1 60 60 THR C C 13 173.273 . . 1 . 844 . . 60 THR C . 26861 1 289 . 1 1 60 60 THR CA C 13 59.566 0.008 . 1 . 470 . . 60 THR CA . 26861 1 290 . 1 1 60 60 THR CB C 13 67.141 . . 1 . 380 . . 60 THR CB . 26861 1 291 . 1 1 60 60 THR N N 15 111.583 0.076 . 1 . 136 . . 60 THR N . 26861 1 292 . 1 1 61 61 PRO C C 13 176.399 0.009 . 1 . 562 . . 61 PRO C . 26861 1 293 . 1 1 61 61 PRO CA C 13 65.189 0.036 . 1 . 320 . . 61 PRO CA . 26861 1 294 . 1 1 61 61 PRO CB C 13 31.421 0.046 . 1 . 321 . . 61 PRO CB . 26861 1 295 . 1 1 62 62 GLY H H 1 8.976 0.004 . 1 . 99 . . 62 GLY H . 26861 1 296 . 1 1 62 62 GLY C C 13 170.692 0.013 . 1 . 826 . . 62 GLY C . 26861 1 297 . 1 1 62 62 GLY CA C 13 44.643 0.087 . 1 . 319 . . 62 GLY CA . 26861 1 298 . 1 1 62 62 GLY N N 15 112.479 0.073 . 1 . 100 . . 62 GLY N . 26861 1 299 . 1 1 63 63 LYS H H 1 8.280 0.005 . 1 . 95 . . 63 LYS H . 26861 1 300 . 1 1 63 63 LYS C C 13 175.831 0.012 . 1 . 827 . . 63 LYS C . 26861 1 301 . 1 1 63 63 LYS CA C 13 56.454 0.083 . 1 . 314 . . 63 LYS CA . 26861 1 302 . 1 1 63 63 LYS CB C 13 34.869 0.016 . 1 . 315 . . 63 LYS CB . 26861 1 303 . 1 1 63 63 LYS N N 15 117.760 0.056 . 1 . 96 . . 63 LYS N . 26861 1 304 . 1 1 64 64 TYR H H 1 9.233 0.006 . 1 . 93 . . 64 TYR H . 26861 1 305 . 1 1 64 64 TYR C C 13 174.557 . . 1 . 828 . . 64 TYR C . 26861 1 306 . 1 1 64 64 TYR CA C 13 55.663 0.184 . 1 . 464 . . 64 TYR CA . 26861 1 307 . 1 1 64 64 TYR CB C 13 38.089 . . 1 . 313 . . 64 TYR CB . 26861 1 308 . 1 1 64 64 TYR N N 15 120.767 0.058 . 1 . 94 . . 64 TYR N . 26861 1 309 . 1 1 67 67 PRO C C 13 177.702 0.014 . 1 . 500 . . 67 PRO C . 26861 1 310 . 1 1 67 67 PRO CA C 13 63.530 0.025 . 1 . 222 . . 67 PRO CA . 26861 1 311 . 1 1 67 67 PRO CB C 13 30.605 0.003 . 1 . 223 . . 67 PRO CB . 26861 1 312 . 1 1 68 68 GLY H H 1 8.035 0.001 . 1 . 29 . . 68 GLY H . 26861 1 313 . 1 1 68 68 GLY C C 13 177.486 0.041 . 1 . 1295 . . 68 GLY C . 26861 1 314 . 1 1 68 68 GLY CA C 13 46.607 0.078 . 1 . 221 . . 68 GLY CA . 26861 1 315 . 1 1 68 68 GLY N N 15 104.868 0.111 . 1 . 30 . . 68 GLY N . 26861 1 316 . 1 1 69 69 SER H H 1 8.014 0.005 . 1 . 43 . . 69 SER H . 26861 1 317 . 1 1 69 69 SER C C 13 175.466 0.059 . 1 . 829 . . 69 SER C . 26861 1 318 . 1 1 69 69 SER CA C 13 61.712 0.067 . 1 . 239 . . 69 SER CA . 26861 1 319 . 1 1 69 69 SER CB C 13 63.895 0.049 . 1 . 240 . . 69 SER CB . 26861 1 320 . 1 1 69 69 SER N N 15 117.916 0.08 . 1 . 44 . . 69 SER N . 26861 1 321 . 1 1 70 70 TRP H H 1 7.292 0.005 . 1 . 167 . . 70 TRP H . 26861 1 322 . 1 1 70 70 TRP C C 13 175.270 0.003 . 1 . 1299 . . 70 TRP C . 26861 1 323 . 1 1 70 70 TRP CA C 13 56.785 0.026 . 1 . 735 . . 70 TRP CA . 26861 1 324 . 1 1 70 70 TRP CB C 13 29.392 0.038 . 1 . 443 . . 70 TRP CB . 26861 1 325 . 1 1 70 70 TRP N N 15 117.968 0.072 . 1 . 168 . . 70 TRP N . 26861 1 326 . 1 1 71 71 GLY H H 1 7.523 0.007 . 1 . 83 . . 71 GLY H . 26861 1 327 . 1 1 71 71 GLY C C 13 174.918 0.012 . 1 . 830 . . 71 GLY C . 26861 1 328 . 1 1 71 71 GLY CA C 13 45.908 0.059 . 1 . 295 . . 71 GLY CA . 26861 1 329 . 1 1 71 71 GLY N N 15 109.886 0.068 . 1 . 84 . . 71 GLY N . 26861 1 330 . 1 1 72 72 GLY H H 1 6.747 0.007 . 1 . 755 . . 72 GLY H . 26861 1 331 . 1 1 72 72 GLY C C 13 172.024 0.009 . 1 . 831 . . 72 GLY C . 26861 1 332 . 1 1 72 72 GLY CA C 13 44.317 0.045 . 1 . 757 . . 72 GLY CA . 26861 1 333 . 1 1 72 72 GLY N N 15 106.198 0.091 . 1 . 756 . . 72 GLY N . 26861 1 334 . 1 1 73 73 ASN H H 1 8.719 0.007 . 1 . 11 . . 73 ASN H . 26861 1 335 . 1 1 73 73 ASN C C 13 175.226 0.039 . 1 . 832 . . 73 ASN C . 26861 1 336 . 1 1 73 73 ASN CA C 13 52.147 0.05 . 1 . 188 . . 73 ASN CA . 26861 1 337 . 1 1 73 73 ASN CB C 13 42.780 0.059 . 1 . 187 . . 73 ASN CB . 26861 1 338 . 1 1 73 73 ASN N N 15 117.387 0.057 . 1 . 12 . . 73 ASN N . 26861 1 339 . 1 1 74 74 ASP H H 1 9.232 0.007 . 1 . 131 . . 74 ASP H . 26861 1 340 . 1 1 74 74 ASP C C 13 175.253 0.119 . 1 . 1293 . . 74 ASP C . 26861 1 341 . 1 1 74 74 ASP CA C 13 53.630 0.036 . 1 . 737 . . 74 ASP CA . 26861 1 342 . 1 1 74 74 ASP CB C 13 40.989 0.016 . 1 . 373 . . 74 ASP CB . 26861 1 343 . 1 1 74 74 ASP N N 15 124.861 0.065 . 1 . 132 . . 74 ASP N . 26861 1 344 . 1 1 75 75 ASP H H 1 8.121 0.004 . 1 . 731 . . 75 ASP H . 26861 1 345 . 1 1 75 75 ASP C C 13 173.611 0.017 . 1 . 833 . . 75 ASP C . 26861 1 346 . 1 1 75 75 ASP CA C 13 55.801 0.045 . 1 . 733 . . 75 ASP CA . 26861 1 347 . 1 1 75 75 ASP CB C 13 39.138 0.007 . 1 . 734 . . 75 ASP CB . 26861 1 348 . 1 1 75 75 ASP N N 15 122.252 0.05 . 1 . 732 . . 75 ASP N . 26861 1 349 . 1 1 76 76 GLU H H 1 9.166 0.008 . 1 . 49 . . 76 GLU H . 26861 1 350 . 1 1 76 76 GLU C C 13 176.753 0.013 . 1 . 834 . . 76 GLU C . 26861 1 351 . 1 1 76 76 GLU CA C 13 54.147 0.064 . 1 . 246 . . 76 GLU CA . 26861 1 352 . 1 1 76 76 GLU CB C 13 35.516 0.056 . 1 . 247 . . 76 GLU CB . 26861 1 353 . 1 1 76 76 GLU N N 15 113.225 0.073 . 1 . 50 . . 76 GLU N . 26861 1 354 . 1 1 77 77 LEU H H 1 8.479 0.005 . 1 . 1305 . . 77 LEU H . 26861 1 355 . 1 1 77 77 LEU C C 13 179.476 0.007 . 1 . 1309 . . 77 LEU C . 26861 1 356 . 1 1 77 77 LEU CA C 13 58.354 0.021 . 1 . 1307 . . 77 LEU CA . 26861 1 357 . 1 1 77 77 LEU CB C 13 42.918 0.008 . 1 . 1308 . . 77 LEU CB . 26861 1 358 . 1 1 77 77 LEU N N 15 120.482 0.06 . 1 . 1306 . . 77 LEU N . 26861 1 359 . 1 1 78 78 SER H H 1 9.569 0.006 . 1 . 13 . . 78 SER H . 26861 1 360 . 1 1 78 78 SER C C 13 172.363 0.084 . 1 . 835 . . 78 SER C . 26861 1 361 . 1 1 78 78 SER CA C 13 60.037 0.037 . 1 . 191 . . 78 SER CA . 26861 1 362 . 1 1 78 78 SER CB C 13 69.450 0.065 . 1 . 189 . . 78 SER CB . 26861 1 363 . 1 1 78 78 SER N N 15 115.550 0.073 . 1 . 14 . . 78 SER N . 26861 1 364 . 1 1 79 79 SER H H 1 8.402 0.003 . 1 . 63 . . 79 SER H . 26861 1 365 . 1 1 79 79 SER C C 13 173.502 0.051 . 1 . 836 . . 79 SER C . 26861 1 366 . 1 1 79 79 SER CA C 13 60.089 0.095 . 1 . 771 . . 79 SER CA . 26861 1 367 . 1 1 79 79 SER CB C 13 65.697 0.042 . 1 . 264 . . 79 SER CB . 26861 1 368 . 1 1 79 79 SER N N 15 112.384 0.101 . 1 . 64 . . 79 SER N . 26861 1 369 . 1 1 80 80 VAL H H 1 9.044 0.005 . 1 . 59 . . 80 VAL H . 26861 1 370 . 1 1 80 80 VAL C C 13 172.950 0.006 . 1 . 837 . . 80 VAL C . 26861 1 371 . 1 1 80 80 VAL CA C 13 61.450 0.022 . 1 . 259 . . 80 VAL CA . 26861 1 372 . 1 1 80 80 VAL CB C 13 36.625 0.001 . 1 . 258 . . 80 VAL CB . 26861 1 373 . 1 1 80 80 VAL N N 15 116.039 0.057 . 1 . 60 . . 80 VAL N . 26861 1 374 . 1 1 81 81 LYS H H 1 10.442 0.005 . 1 . 759 . . 81 LYS H . 26861 1 375 . 1 1 81 81 LYS C C 13 173.954 0.017 . 1 . 838 . . 81 LYS C . 26861 1 376 . 1 1 81 81 LYS CA C 13 54.776 0.04 . 1 . 761 . . 81 LYS CA . 26861 1 377 . 1 1 81 81 LYS CB C 13 38.585 0.062 . 1 . 763 . . 81 LYS CB . 26861 1 378 . 1 1 81 81 LYS N N 15 128.599 0.046 . 1 . 760 . . 81 LYS N . 26861 1 379 . 1 1 82 82 GLN H H 1 8.292 0.005 . 1 . 89 . . 82 GLN H . 26861 1 380 . 1 1 82 82 GLN C C 13 174.949 0.01 . 1 . 839 . . 82 GLN C . 26861 1 381 . 1 1 82 82 GLN CA C 13 55.739 0.029 . 1 . 305 . . 82 GLN CA . 26861 1 382 . 1 1 82 82 GLN CB C 13 28.635 0.009 . 1 . 306 . . 82 GLN CB . 26861 1 383 . 1 1 82 82 GLN N N 15 128.650 0.08 . 1 . 90 . . 82 GLN N . 26861 1 384 . 1 1 83 83 GLN H H 1 8.114 0.005 . 1 . 153 . . 83 GLN H . 26861 1 385 . 1 1 83 83 GLN C C 13 180.250 . . 1 . 840 . . 83 GLN C . 26861 1 386 . 1 1 83 83 GLN CA C 13 58.453 0.02 . 1 . 417 . . 83 GLN CA . 26861 1 387 . 1 1 83 83 GLN CB C 13 30.535 . . 1 . 419 . . 83 GLN CB . 26861 1 388 . 1 1 83 83 GLN N N 15 131.447 0.057 . 1 . 154 . . 83 GLN N . 26861 1 stop_ save_