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.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details '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' 225 26861 '15N chemical shifts' 79 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 5 . . 2023-08-29 2016-07-26 update author 'update assignments' 26861 4 . . 2023-08-10 2016-07-26 update author 'update assignments' 26861 3 . . 2023-05-13 2016-07-26 update author 'update sequence, etc.' 26861 2 . . 2023-03-16 2016-07-26 update author 'update assignments' 26861 1 . . 2017-02-16 2016-07-26 original author 'original release' 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.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 27992995 _Citation.DOI . _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 ; MGKIILFEDVEFGGKKLELE TSVSDLNVHGFNDIVSSIIV ESGTWFVFDDEGFSGPSYKL TPGKYPNPGSWGGNDDELSS VKQQ ; _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 84 _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 MET . 26861 1 2 2 GLY . 26861 1 3 3 LYS . 26861 1 4 4 ILE . 26861 1 5 5 ILE . 26861 1 6 6 LEU . 26861 1 7 7 PHE . 26861 1 8 8 GLU . 26861 1 9 9 ASP . 26861 1 10 10 VAL . 26861 1 11 11 GLU . 26861 1 12 12 PHE . 26861 1 13 13 GLY . 26861 1 14 14 GLY . 26861 1 15 15 LYS . 26861 1 16 16 LYS . 26861 1 17 17 LEU . 26861 1 18 18 GLU . 26861 1 19 19 LEU . 26861 1 20 20 GLU . 26861 1 21 21 THR . 26861 1 22 22 SER . 26861 1 23 23 VAL . 26861 1 24 24 SER . 26861 1 25 25 ASP . 26861 1 26 26 LEU . 26861 1 27 27 ASN . 26861 1 28 28 VAL . 26861 1 29 29 HIS . 26861 1 30 30 GLY . 26861 1 31 31 PHE . 26861 1 32 32 ASN . 26861 1 33 33 ASP . 26861 1 34 34 ILE . 26861 1 35 35 VAL . 26861 1 36 36 SER . 26861 1 37 37 SER . 26861 1 38 38 ILE . 26861 1 39 39 ILE . 26861 1 40 40 VAL . 26861 1 41 41 GLU . 26861 1 42 42 SER . 26861 1 43 43 GLY . 26861 1 44 44 THR . 26861 1 45 45 TRP . 26861 1 46 46 PHE . 26861 1 47 47 VAL . 26861 1 48 48 PHE . 26861 1 49 49 ASP . 26861 1 50 50 ASP . 26861 1 51 51 GLU . 26861 1 52 52 GLY . 26861 1 53 53 PHE . 26861 1 54 54 SER . 26861 1 55 55 GLY . 26861 1 56 56 PRO . 26861 1 57 57 SER . 26861 1 58 58 TYR . 26861 1 59 59 LYS . 26861 1 60 60 LEU . 26861 1 61 61 THR . 26861 1 62 62 PRO . 26861 1 63 63 GLY . 26861 1 64 64 LYS . 26861 1 65 65 TYR . 26861 1 66 66 PRO . 26861 1 67 67 ASN . 26861 1 68 68 PRO . 26861 1 69 69 GLY . 26861 1 70 70 SER . 26861 1 71 71 TRP . 26861 1 72 72 GLY . 26861 1 73 73 GLY . 26861 1 74 74 ASN . 26861 1 75 75 ASP . 26861 1 76 76 ASP . 26861 1 77 77 GLU . 26861 1 78 78 LEU . 26861 1 79 79 SER . 26861 1 80 80 SER . 26861 1 81 81 VAL . 26861 1 82 82 LYS . 26861 1 83 83 GLN . 26861 1 84 84 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 . MET 1 1 26861 1 . GLY 2 2 26861 1 . LYS 3 3 26861 1 . ILE 4 4 26861 1 . ILE 5 5 26861 1 . LEU 6 6 26861 1 . PHE 7 7 26861 1 . GLU 8 8 26861 1 . ASP 9 9 26861 1 . VAL 10 10 26861 1 . GLU 11 11 26861 1 . PHE 12 12 26861 1 . GLY 13 13 26861 1 . GLY 14 14 26861 1 . LYS 15 15 26861 1 . LYS 16 16 26861 1 . LEU 17 17 26861 1 . GLU 18 18 26861 1 . LEU 19 19 26861 1 . GLU 20 20 26861 1 . THR 21 21 26861 1 . SER 22 22 26861 1 . VAL 23 23 26861 1 . SER 24 24 26861 1 . ASP 25 25 26861 1 . LEU 26 26 26861 1 . ASN 27 27 26861 1 . VAL 28 28 26861 1 . HIS 29 29 26861 1 . GLY 30 30 26861 1 . PHE 31 31 26861 1 . ASN 32 32 26861 1 . ASP 33 33 26861 1 . ILE 34 34 26861 1 . VAL 35 35 26861 1 . SER 36 36 26861 1 . SER 37 37 26861 1 . ILE 38 38 26861 1 . ILE 39 39 26861 1 . VAL 40 40 26861 1 . GLU 41 41 26861 1 . SER 42 42 26861 1 . GLY 43 43 26861 1 . THR 44 44 26861 1 . TRP 45 45 26861 1 . PHE 46 46 26861 1 . VAL 47 47 26861 1 . PHE 48 48 26861 1 . ASP 49 49 26861 1 . ASP 50 50 26861 1 . GLU 51 51 26861 1 . GLY 52 52 26861 1 . PHE 53 53 26861 1 . SER 54 54 26861 1 . GLY 55 55 26861 1 . PRO 56 56 26861 1 . SER 57 57 26861 1 . TYR 58 58 26861 1 . LYS 59 59 26861 1 . LEU 60 60 26861 1 . THR 61 61 26861 1 . PRO 62 62 26861 1 . GLY 63 63 26861 1 . LYS 64 64 26861 1 . TYR 65 65 26861 1 . PRO 66 66 26861 1 . ASN 67 67 26861 1 . PRO 68 68 26861 1 . GLY 69 69 26861 1 . SER 70 70 26861 1 . TRP 71 71 26861 1 . GLY 72 72 26861 1 . GLY 73 73 26861 1 . ASN 74 74 26861 1 . ASP 75 75 26861 1 . ASP 76 76 26861 1 . GLU 77 77 26861 1 . LEU 78 78 26861 1 . SER 79 79 26861 1 . SER 80 80 26861 1 . VAL 81 81 26861 1 . LYS 82 82 26861 1 . GLN 83 83 26861 1 . GLN 84 84 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.Atom_nomenclature_source . _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.Name . _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.Name . _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.Type . _Software.Name CcpNmr_Analysis _Software.Version 2.4 _Software.DOI . _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.Software_module _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.Type . _Software.Name CcpNmr_Entry_Completion_Interface _Software.Version 2.1 _Software.DOI . _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.Software_module _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.Name . _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 _NMR_spectrometer_list.Name . 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.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC/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.Name . _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.Name . _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_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 GLY H H 1 6.746788886 . . . . . . . . 2 GLY H . 26861 1 2 . 1 . 1 2 2 GLY C C 13 172.0168068 . . . . . . . . 2 GLY C . 26861 1 3 . 1 . 1 2 2 GLY CA C 13 44.37109469 . . . . . . . . 2 GLY CA . 26861 1 4 . 1 . 1 2 2 GLY N N 15 106.2427078 . . . . . . . . 2 GLY N . 26861 1 5 . 1 . 1 3 3 LYS H H 1 8.282563622 . . . . . . . . 3 LYS H . 26861 1 6 . 1 . 1 3 3 LYS C C 13 175.8085712 . . . . . . . . 3 LYS C . 26861 1 7 . 1 . 1 3 3 LYS CA C 13 56.44747373 . . . . . . . . 3 LYS CA . 26861 1 8 . 1 . 1 3 3 LYS CB C 13 34.83487215 . . . . . . . . 3 LYS CB . 26861 1 9 . 1 . 1 3 3 LYS N N 15 117.7816133 . . . . . . . . 3 LYS N . 26861 1 10 . 1 . 1 4 4 ILE H H 1 9.235731809 . . . . . . . . 4 ILE H . 26861 1 11 . 1 . 1 4 4 ILE C C 13 174.5529882 . . . . . . . . 4 ILE C . 26861 1 12 . 1 . 1 4 4 ILE CA C 13 55.8901386 . . . . . . . . 4 ILE CA . 26861 1 13 . 1 . 1 4 4 ILE CB C 13 38.06802084 . . . . . . . . 4 ILE CB . 26861 1 14 . 1 . 1 4 4 ILE N N 15 120.8006893 . . . . . . . . 4 ILE N . 26861 1 15 . 1 . 1 5 5 ILE H H 1 9.144594369 . . . . . . . . 5 ILE H . 26861 1 16 . 1 . 1 5 5 ILE C C 13 173.8919827 . . . . . . . . 5 ILE C . 26861 1 17 . 1 . 1 5 5 ILE CA C 13 60.47102913 . . . . . . . . 5 ILE CA . 26861 1 18 . 1 . 1 5 5 ILE CB C 13 39.75622351 . . . . . . . . 5 ILE CB . 26861 1 19 . 1 . 1 5 5 ILE N N 15 126.0364715 . . . . . . . . 5 ILE N . 26861 1 20 . 1 . 1 6 6 LEU H H 1 8.70771273 . . . . . . . . 6 LEU H . 26861 1 21 . 1 . 1 6 6 LEU C C 13 175.0861976 . . . . . . . . 6 LEU C . 26861 1 22 . 1 . 1 6 6 LEU CA C 13 53.32319522 . . . . . . . . 6 LEU CA . 26861 1 23 . 1 . 1 6 6 LEU CB C 13 42.93660859 . . . . . . . . 6 LEU CB . 26861 1 24 . 1 . 1 6 6 LEU N N 15 125.6060815 . . . . . . . . 6 LEU N . 26861 1 25 . 1 . 1 7 7 PHE H H 1 8.837872108 . . . . . . . . 7 PHE H . 26861 1 26 . 1 . 1 7 7 PHE C C 13 176.9462345 . . . . . . . . 7 PHE C . 26861 1 27 . 1 . 1 7 7 PHE CA C 13 57.35403585 . . . . . . . . 7 PHE CA . 26861 1 28 . 1 . 1 7 7 PHE CB C 13 40.86061942 . . . . . . . . 7 PHE CB . 26861 1 29 . 1 . 1 7 7 PHE N N 15 117.113893 . . . . . . . . 7 PHE N . 26861 1 30 . 1 . 1 8 8 GLU H H 1 9.261879909 . . . . . . . . 8 GLU H . 26861 1 31 . 1 . 1 8 8 GLU C C 13 175.3157714 . . . . . . . . 8 GLU C . 26861 1 32 . 1 . 1 8 8 GLU CA C 13 58.18944983 . . . . . . . . 8 GLU CA . 26861 1 33 . 1 . 1 8 8 GLU CB C 13 32.456868 . . . . . . . . 8 GLU CB . 26861 1 34 . 1 . 1 8 8 GLU N N 15 122.6517059 . . . . . . . . 8 GLU N . 26861 1 35 . 1 . 1 9 9 ASP H H 1 8.407211994 . . . . . . . . 9 ASP H . 26861 1 36 . 1 . 1 9 9 ASP C C 13 176.8096551 . . . . . . . . 9 ASP C . 26861 1 37 . 1 . 1 9 9 ASP CA C 13 52.28203166 . . . . . . . . 9 ASP CA . 26861 1 38 . 1 . 1 9 9 ASP CB C 13 43.04490782 . . . . . . . . 9 ASP CB . 26861 1 39 . 1 . 1 9 9 ASP N N 15 117.4780172 . . . . . . . . 9 ASP N . 26861 1 40 . 1 . 1 10 10 VAL H H 1 8.409467454 . . . . . . . . 10 VAL H . 26861 1 41 . 1 . 1 10 10 VAL C C 13 175.305701 . . . . . . . . 10 VAL C . 26861 1 42 . 1 . 1 10 10 VAL CA C 13 61.9853737 . . . . . . . . 10 VAL CA . 26861 1 43 . 1 . 1 10 10 VAL CB C 13 33.00867759 . . . . . . . . 10 VAL CB . 26861 1 44 . 1 . 1 10 10 VAL N N 15 113.3365032 . . . . . . . . 10 VAL N . 26861 1 45 . 1 . 1 11 11 GLU H H 1 9.299237607 . . . . . . . . 11 GLU H . 26861 1 46 . 1 . 1 11 11 GLU C C 13 174.9163882 . . . . . . . . 11 GLU C . 26861 1 47 . 1 . 1 11 11 GLU CA C 13 56.87161058 . . . . . . . . 11 GLU CA . 26861 1 48 . 1 . 1 11 11 GLU CB C 13 26.05974829 . . . . . . . . 11 GLU CB . 26861 1 49 . 1 . 1 11 11 GLU N N 15 114.2744184 . . . . . . . . 11 GLU N . 26861 1 50 . 1 . 1 12 12 PHE H H 1 7.776834987 . . . . . . . . 12 PHE H . 26861 1 51 . 1 . 1 12 12 PHE C C 13 175.6733381 . . . . . . . . 12 PHE C . 26861 1 52 . 1 . 1 12 12 PHE CA C 13 56.07310073 . . . . . . . . 12 PHE CA . 26861 1 53 . 1 . 1 12 12 PHE CB C 13 34.99830401 . . . . . . . . 12 PHE CB . 26861 1 54 . 1 . 1 12 12 PHE N N 15 113.2070772 . . . . . . . . 12 PHE N . 26861 1 55 . 1 . 1 13 13 GLY H H 1 6.638842072 . . . . . . . . 13 GLY H . 26861 1 56 . 1 . 1 13 13 GLY C C 13 173.1416324 . . . . . . . . 13 GLY C . 26861 1 57 . 1 . 1 13 13 GLY CA C 13 44.09442744 . . . . . . . . 13 GLY CA . 26861 1 58 . 1 . 1 13 13 GLY N N 15 105.6101267 . . . . . . . . 13 GLY N . 26861 1 59 . 1 . 1 14 14 GLY H H 1 8.292616557 . . . . . . . . 14 GLY H . 26861 1 60 . 1 . 1 14 14 GLY C C 13 174.6363264 . . . . . . . . 14 GLY C . 26861 1 61 . 1 . 1 14 14 GLY CA C 13 45.2791693 . . . . . . . . 14 GLY CA . 26861 1 62 . 1 . 1 14 14 GLY N N 15 105.6371358 . . . . . . . . 14 GLY N . 26861 1 63 . 1 . 1 15 15 LYS H H 1 8.931885151 . . . . . . . . 15 LYS H . 26861 1 64 . 1 . 1 15 15 LYS C C 13 174.2072135 . . . . . . . . 15 LYS C . 26861 1 65 . 1 . 1 15 15 LYS CA C 13 57.95172065 . . . . . . . . 15 LYS CA . 26861 1 66 . 1 . 1 15 15 LYS CB C 13 33.87597321 . . . . . . . . 15 LYS CB . 26861 1 67 . 1 . 1 15 15 LYS N N 15 120.874522 . . . . . . . . 15 LYS N . 26861 1 68 . 1 . 1 16 16 LYS H H 1 8.180573135 . . . . . . . . 16 LYS H . 26861 1 69 . 1 . 1 16 16 LYS C C 13 174.8068748 . . . . . . . . 16 LYS C . 26861 1 70 . 1 . 1 16 16 LYS CA C 13 53.4947309 . . . . . . . . 16 LYS CA . 26861 1 71 . 1 . 1 16 16 LYS CB C 13 37.0620014 . . . . . . . . 16 LYS CB . 26861 1 72 . 1 . 1 16 16 LYS N N 15 117.4701716 . . . . . . . . 16 LYS N . 26861 1 73 . 1 . 1 17 17 LEU H H 1 8.511192439 . . . . . . . . 17 LEU H . 26861 1 74 . 1 . 1 17 17 LEU C C 13 173.7778136 . . . . . . . . 17 LEU C . 26861 1 75 . 1 . 1 17 17 LEU CA C 13 53.13669828 . . . . . . . . 17 LEU CA . 26861 1 76 . 1 . 1 17 17 LEU CB C 13 43.50003525 . . . . . . . . 17 LEU CB . 26861 1 77 . 1 . 1 17 17 LEU N N 15 125.5727538 . . . . . . . . 17 LEU N . 26861 1 78 . 1 . 1 18 18 GLU H H 1 8.459446283 . . . . . . . . 18 GLU H . 26861 1 79 . 1 . 1 18 18 GLU C C 13 175.1836561 . . . . . . . . 18 GLU C . 26861 1 80 . 1 . 1 18 18 GLU CA C 13 54.82886 . . . . . . . . 18 GLU CA . 26861 1 81 . 1 . 1 18 18 GLU CB C 13 31.07378811 . . . . . . . . 18 GLU CB . 26861 1 82 . 1 . 1 18 18 GLU N N 15 126.3331737 . . . . . . . . 18 GLU N . 26861 1 83 . 1 . 1 19 19 LEU H H 1 9.006142683 . . . . . . . . 19 LEU H . 26861 1 84 . 1 . 1 19 19 LEU C C 13 175.7340914 . . . . . . . . 19 LEU C . 26861 1 85 . 1 . 1 19 19 LEU CA C 13 53.69947849 . . . . . . . . 19 LEU CA . 26861 1 86 . 1 . 1 19 19 LEU CB C 13 46.07239057 . . . . . . . . 19 LEU CB . 26861 1 87 . 1 . 1 19 19 LEU N N 15 123.2894807 . . . . . . . . 19 LEU N . 26861 1 88 . 1 . 1 20 20 GLU H H 1 8.799710356 . . . . . . . . 20 GLU H . 26861 1 89 . 1 . 1 20 20 GLU C C 13 175.4581486 . . . . . . . . 20 GLU C . 26861 1 90 . 1 . 1 20 20 GLU CA C 13 54.87313132 . . . . . . . . 20 GLU CA . 26861 1 91 . 1 . 1 20 20 GLU CB C 13 32.26339446 . . . . . . . . 20 GLU CB . 26861 1 92 . 1 . 1 20 20 GLU N N 15 117.3974296 . . . . . . . . 20 GLU N . 26861 1 93 . 1 . 1 21 21 THR H H 1 7.647182396 . . . . . . . . 21 THR H . 26861 1 94 . 1 . 1 21 21 THR C C 13 171.7193381 . . . . . . . . 21 THR C . 26861 1 95 . 1 . 1 21 21 THR CA C 13 59.2000065 . . . . . . . . 21 THR CA . 26861 1 96 . 1 . 1 21 21 THR CB C 13 71.23845634 . . . . . . . . 21 THR CB . 26861 1 97 . 1 . 1 21 21 THR N N 15 112.6100776 . . . . . . . . 21 THR N . 26861 1 98 . 1 . 1 22 22 SER H H 1 7.974628728 . . . . . . . . 22 SER H . 26861 1 99 . 1 . 1 22 22 SER C C 13 174.3488102 . . . . . . . . 22 SER C . 26861 1 100 . 1 . 1 22 22 SER CA C 13 59.78716306 . . . . . . . . 22 SER CA . 26861 1 101 . 1 . 1 22 22 SER CB C 13 63.99227171 . . . . . . . . 22 SER CB . 26861 1 102 . 1 . 1 22 22 SER N N 15 114.5745729 . . . . . . . . 22 SER N . 26861 1 103 . 1 . 1 23 23 VAL H H 1 9.630169105 . . . . . . . . 23 VAL H . 26861 1 104 . 1 . 1 23 23 VAL C C 13 174.7478948 . . . . . . . . 23 VAL C . 26861 1 105 . 1 . 1 23 23 VAL CA C 13 62.16640721 . . . . . . . . 23 VAL CA . 26861 1 106 . 1 . 1 23 23 VAL CB C 13 36.12254122 . . . . . . . . 23 VAL CB . 26861 1 107 . 1 . 1 23 23 VAL N N 15 123.1712811 . . . . . . . . 23 VAL N . 26861 1 108 . 1 . 1 24 24 SER H H 1 8.995317686 . . . . . . . . 24 SER H . 26861 1 109 . 1 . 1 24 24 SER C C 13 173.5514136 . . . . . . . . 24 SER C . 26861 1 110 . 1 . 1 24 24 SER CA C 13 60.37648228 . . . . . . . . 24 SER CA . 26861 1 111 . 1 . 1 24 24 SER CB C 13 63.26559606 . . . . . . . . 24 SER CB . 26861 1 112 . 1 . 1 24 24 SER N N 15 123.0067939 . . . . . . . . 24 SER N . 26861 1 113 . 1 . 1 25 25 ASP H H 1 7.671240241 . . . . . . . . 25 ASP H . 26861 1 114 . 1 . 1 25 25 ASP C C 13 177.5715832 . . . . . . . . 25 ASP C . 26861 1 115 . 1 . 1 25 25 ASP CA C 13 53.31403814 . . . . . . . . 25 ASP CA . 26861 1 116 . 1 . 1 25 25 ASP CB C 13 41.71758012 . . . . . . . . 25 ASP CB . 26861 1 117 . 1 . 1 25 25 ASP N N 15 118.46222 . . . . . . . . 25 ASP N . 26861 1 118 . 1 . 1 26 26 LEU H H 1 8.735703008 . . . . . . . . 26 LEU H . 26861 1 119 . 1 . 1 26 26 LEU C C 13 179.4074089 . . . . . . . . 26 LEU C . 26861 1 120 . 1 . 1 26 26 LEU CA C 13 57.41904608 . . . . . . . . 26 LEU CA . 26861 1 121 . 1 . 1 26 26 LEU CB C 13 42.57122149 . . . . . . . . 26 LEU CB . 26861 1 122 . 1 . 1 26 26 LEU N N 15 124.0973597 . . . . . . . . 26 LEU N . 26861 1 123 . 1 . 1 27 27 ASN H H 1 9.433677646 . . . . . . . . 27 ASN H . 26861 1 124 . 1 . 1 27 27 ASN C C 13 178.563364 . . . . . . . . 27 ASN C . 26861 1 125 . 1 . 1 27 27 ASN CA C 13 56.76759109 . . . . . . . . 27 ASN CA . 26861 1 126 . 1 . 1 27 27 ASN CB C 13 39.10652456 . . . . . . . . 27 ASN CB . 26861 1 127 . 1 . 1 27 27 ASN N N 15 121.2014962 . . . . . . . . 27 ASN N . 26861 1 128 . 1 . 1 28 28 VAL H H 1 7.667659127 . . . . . . . . 28 VAL H . 26861 1 129 . 1 . 1 28 28 VAL C C 13 175.8653551 . . . . . . . . 28 VAL C . 26861 1 130 . 1 . 1 28 28 VAL CA C 13 64.89993111 . . . . . . . . 28 VAL CA . 26861 1 131 . 1 . 1 28 28 VAL CB C 13 31.61108791 . . . . . . . . 28 VAL CB . 26861 1 132 . 1 . 1 28 28 VAL N N 15 117.2478302 . . . . . . . . 28 VAL N . 26861 1 133 . 1 . 1 29 29 HIS H H 1 6.941259969 . . . . . . . . 29 HIS H . 26861 1 134 . 1 . 1 29 29 HIS CA C 13 55.04711109 . . . . . . . . 29 HIS CA . 26861 1 135 . 1 . 1 29 29 HIS CB C 13 33.82653673 . . . . . . . . 29 HIS CB . 26861 1 136 . 1 . 1 29 29 HIS N N 15 116.3910507 . . . . . . . . 29 HIS N . 26861 1 137 . 1 . 1 30 30 GLY H H 1 7.981488267 . . . . . . . . 30 GLY H . 26861 1 138 . 1 . 1 30 30 GLY C C 13 175.2483413 . . . . . . . . 30 GLY C . 26861 1 139 . 1 . 1 30 30 GLY CA C 13 47.25354641 . . . . . . . . 30 GLY CA . 26861 1 140 . 1 . 1 30 30 GLY N N 15 109.3049473 . . . . . . . . 30 GLY N . 26861 1 141 . 1 . 1 31 31 PHE H H 1 7.720489884 . . . . . . . . 31 PHE H . 26861 1 142 . 1 . 1 31 31 PHE C C 13 175.0559472 . . . . . . . . 31 PHE C . 26861 1 143 . 1 . 1 31 31 PHE CA C 13 56.60271343 . . . . . . . . 31 PHE CA . 26861 1 144 . 1 . 1 31 31 PHE CB C 13 44.1017045 . . . . . . . . 31 PHE CB . 26861 1 145 . 1 . 1 31 31 PHE N N 15 120.938272 . . . . . . . . 31 PHE N . 26861 1 146 . 1 . 1 32 32 ASN H H 1 8.719658284 . . . . . . . . 32 ASN H . 26861 1 147 . 1 . 1 32 32 ASN C C 13 173.5518239 . . . . . . . . 32 ASN C . 26861 1 148 . 1 . 1 32 32 ASN CA C 13 54.37775031 . . . . . . . . 32 ASN CA . 26861 1 149 . 1 . 1 32 32 ASN CB C 13 40.43257872 . . . . . . . . 32 ASN CB . 26861 1 150 . 1 . 1 32 32 ASN N N 15 121.2295391 . . . . . . . . 32 ASN N . 26861 1 151 . 1 . 1 33 33 ASP H H 1 7.902502233 . . . . . . . . 33 ASP H . 26861 1 152 . 1 . 1 33 33 ASP C C 13 173.3761734 . . . . . . . . 33 ASP C . 26861 1 153 . 1 . 1 33 33 ASP CA C 13 55.8564559 . . . . . . . . 33 ASP CA . 26861 1 154 . 1 . 1 33 33 ASP CB C 13 38.6900969 . . . . . . . . 33 ASP CB . 26861 1 155 . 1 . 1 33 33 ASP N N 15 123.4886385 . . . . . . . . 33 ASP N . 26861 1 156 . 1 . 1 34 34 ILE H H 1 8.489255194 . . . . . . . . 34 ILE H . 26861 1 157 . 1 . 1 34 34 ILE C C 13 177.9410665 . . . . . . . . 34 ILE C . 26861 1 158 . 1 . 1 34 34 ILE CA C 13 61.50952546 . . . . . . . . 34 ILE CA . 26861 1 159 . 1 . 1 34 34 ILE CB C 13 43.51519566 . . . . . . . . 34 ILE CB . 26861 1 160 . 1 . 1 34 34 ILE N N 15 105.9248685 . . . . . . . . 34 ILE N . 26861 1 161 . 1 . 1 35 35 VAL H H 1 8.94773769 . . . . . . . . 35 VAL H . 26861 1 162 . 1 . 1 35 35 VAL C C 13 177.1032864 . . . . . . . . 35 VAL C . 26861 1 163 . 1 . 1 35 35 VAL CA C 13 65.87817466 . . . . . . . . 35 VAL CA . 26861 1 164 . 1 . 1 35 35 VAL CB C 13 31.95428855 . . . . . . . . 35 VAL CB . 26861 1 165 . 1 . 1 35 35 VAL N N 15 126.7930427 . . . . . . . . 35 VAL N . 26861 1 166 . 1 . 1 36 36 SER H H 1 8.64478722 . . . . . . . . 36 SER H . 26861 1 167 . 1 . 1 36 36 SER C C 13 171.3464801 . . . . . . . . 36 SER C . 26861 1 168 . 1 . 1 36 36 SER CA C 13 58.47326627 . . . . . . . . 36 SER CA . 26861 1 169 . 1 . 1 36 36 SER CB C 13 66.86327675 . . . . . . . . 36 SER CB . 26861 1 170 . 1 . 1 36 36 SER N N 15 122.1642028 . . . . . . . . 36 SER N . 26861 1 171 . 1 . 1 37 37 SER H H 1 8.103964015 . . . . . . . . 37 SER H . 26861 1 172 . 1 . 1 37 37 SER C C 13 173.0200462 . . . . . . . . 37 SER C . 26861 1 173 . 1 . 1 37 37 SER CA C 13 60.40693407 . . . . . . . . 37 SER CA . 26861 1 174 . 1 . 1 37 37 SER CB C 13 64.85181147 . . . . . . . . 37 SER CB . 26861 1 175 . 1 . 1 37 37 SER N N 15 109.1145816 . . . . . . . . 37 SER N . 26861 1 176 . 1 . 1 38 38 ILE H H 1 9.265622921 . . . . . . . . 38 ILE H . 26861 1 177 . 1 . 1 38 38 ILE C C 13 175.3048958 . . . . . . . . 38 ILE C . 26861 1 178 . 1 . 1 38 38 ILE CA C 13 61.43243144 . . . . . . . . 38 ILE CA . 26861 1 179 . 1 . 1 38 38 ILE CB C 13 45.73993613 . . . . . . . . 38 ILE CB . 26861 1 180 . 1 . 1 38 38 ILE N N 15 117.9764665 . . . . . . . . 38 ILE N . 26861 1 181 . 1 . 1 39 39 ILE H H 1 9.692752418 . . . . . . . . 39 ILE H . 26861 1 182 . 1 . 1 39 39 ILE C C 13 175.1310593 . . . . . . . . 39 ILE C . 26861 1 183 . 1 . 1 39 39 ILE CA C 13 61.99571603 . . . . . . . . 39 ILE CA . 26861 1 184 . 1 . 1 39 39 ILE CB C 13 42.30731253 . . . . . . . . 39 ILE CB . 26861 1 185 . 1 . 1 39 39 ILE N N 15 126.1069003 . . . . . . . . 39 ILE N . 26861 1 186 . 1 . 1 40 40 VAL H H 1 9.153024032 . . . . . . . . 40 VAL H . 26861 1 187 . 1 . 1 40 40 VAL C C 13 176.3104166 . . . . . . . . 40 VAL C . 26861 1 188 . 1 . 1 40 40 VAL CA C 13 62.47838247 . . . . . . . . 40 VAL CA . 26861 1 189 . 1 . 1 40 40 VAL CB C 13 32.21350234 . . . . . . . . 40 VAL CB . 26861 1 190 . 1 . 1 40 40 VAL N N 15 127.2053355 . . . . . . . . 40 VAL N . 26861 1 191 . 1 . 1 41 41 GLU H H 1 8.321522348 . . . . . . . . 41 GLU H . 26861 1 192 . 1 . 1 41 41 GLU C C 13 176.3881235 . . . . . . . . 41 GLU C . 26861 1 193 . 1 . 1 41 41 GLU CA C 13 58.67118266 . . . . . . . . 41 GLU CA . 26861 1 194 . 1 . 1 41 41 GLU CB C 13 31.20317946 . . . . . . . . 41 GLU CB . 26861 1 195 . 1 . 1 41 41 GLU N N 15 129.3085269 . . . . . . . . 41 GLU N . 26861 1 196 . 1 . 1 42 42 SER H H 1 8.131291854 . . . . . . . . 42 SER H . 26861 1 197 . 1 . 1 42 42 SER C C 13 174.0338787 . . . . . . . . 42 SER C . 26861 1 198 . 1 . 1 42 42 SER CA C 13 57.90026338 . . . . . . . . 42 SER CA . 26861 1 199 . 1 . 1 42 42 SER CB C 13 64.08249716 . . . . . . . . 42 SER CB . 26861 1 200 . 1 . 1 42 42 SER N N 15 109.1408996 . . . . . . . . 42 SER N . 26861 1 201 . 1 . 1 43 43 GLY H H 1 8.735579936 . . . . . . . . 43 GLY H . 26861 1 202 . 1 . 1 43 43 GLY C C 13 170.208284 . . . . . . . . 43 GLY C . 26861 1 203 . 1 . 1 43 43 GLY CA C 13 44.34134602 . . . . . . . . 43 GLY CA . 26861 1 204 . 1 . 1 43 43 GLY N N 15 111.8718616 . . . . . . . . 43 GLY N . 26861 1 205 . 1 . 1 44 44 THR H H 1 7.70839934 . . . . . . . . 44 THR H . 26861 1 206 . 1 . 1 44 44 THR C C 13 173.3440292 . . . . . . . . 44 THR C . 26861 1 207 . 1 . 1 44 44 THR CA C 13 62.17008881 . . . . . . . . 44 THR CA . 26861 1 208 . 1 . 1 44 44 THR CB C 13 69.82067589 . . . . . . . . 44 THR CB . 26861 1 209 . 1 . 1 44 44 THR N N 15 112.1963909 . . . . . . . . 44 THR N . 26861 1 210 . 1 . 1 45 45 TRP H H 1 8.771772475 . . . . . . . . 45 TRP H . 26861 1 211 . 1 . 1 45 45 TRP C C 13 173.6671001 . . . . . . . . 45 TRP C . 26861 1 212 . 1 . 1 45 45 TRP CA C 13 55.33530781 . . . . . . . . 45 TRP CA . 26861 1 213 . 1 . 1 45 45 TRP CB C 13 32.9497718 . . . . . . . . 45 TRP CB . 26861 1 214 . 1 . 1 45 45 TRP N N 15 126.0033489 . . . . . . . . 45 TRP N . 26861 1 215 . 1 . 1 46 46 PHE H H 1 9.674920503 . . . . . . . . 46 PHE H . 26861 1 216 . 1 . 1 46 46 PHE C C 13 175.2202231 . . . . . . . . 46 PHE C . 26861 1 217 . 1 . 1 46 46 PHE CA C 13 56.28436292 . . . . . . . . 46 PHE CA . 26861 1 218 . 1 . 1 46 46 PHE CB C 13 42.29088398 . . . . . . . . 46 PHE CB . 26861 1 219 . 1 . 1 46 46 PHE N N 15 120.2000693 . . . . . . . . 46 PHE N . 26861 1 220 . 1 . 1 47 47 VAL H H 1 8.815675403 . . . . . . . . 47 VAL H . 26861 1 221 . 1 . 1 47 47 VAL C C 13 173.7264931 . . . . . . . . 47 VAL C . 26861 1 222 . 1 . 1 47 47 VAL CA C 13 58.77015717 . . . . . . . . 47 VAL CA . 26861 1 223 . 1 . 1 47 47 VAL CB C 13 33.509999 . . . . . . . . 47 VAL CB . 26861 1 224 . 1 . 1 47 47 VAL N N 15 115.166459 . . . . . . . . 47 VAL N . 26861 1 225 . 1 . 1 48 48 PHE H H 1 8.879328483 . . . . . . . . 48 PHE H . 26861 1 226 . 1 . 1 48 48 PHE C C 13 177.5301244 . . . . . . . . 48 PHE C . 26861 1 227 . 1 . 1 48 48 PHE CA C 13 56.52445096 . . . . . . . . 48 PHE CA . 26861 1 228 . 1 . 1 48 48 PHE CB C 13 41.69597965 . . . . . . . . 48 PHE CB . 26861 1 229 . 1 . 1 48 48 PHE N N 15 119.3093047 . . . . . . . . 48 PHE N . 26861 1 230 . 1 . 1 49 49 ASP H H 1 9.037415384 . . . . . . . . 49 ASP H . 26861 1 231 . 1 . 1 49 49 ASP C C 13 175.2706053 . . . . . . . . 49 ASP C . 26861 1 232 . 1 . 1 49 49 ASP CA C 13 55.97209598 . . . . . . . . 49 ASP CA . 26861 1 233 . 1 . 1 49 49 ASP CB C 13 42.16262854 . . . . . . . . 49 ASP CB . 26861 1 234 . 1 . 1 49 49 ASP N N 15 121.879098 . . . . . . . . 49 ASP N . 26861 1 235 . 1 . 1 50 50 ASP H H 1 7.960120546 . . . . . . . . 50 ASP H . 26861 1 236 . 1 . 1 50 50 ASP C C 13 174.9642813 . . . . . . . . 50 ASP C . 26861 1 237 . 1 . 1 50 50 ASP CA C 13 52.69812188 . . . . . . . . 50 ASP CA . 26861 1 238 . 1 . 1 50 50 ASP CB C 13 42.64976512 . . . . . . . . 50 ASP CB . 26861 1 239 . 1 . 1 50 50 ASP N N 15 118.6020213 . . . . . . . . 50 ASP N . 26861 1 240 . 1 . 1 51 51 GLU H H 1 9.359792903 . . . . . . . . 51 GLU H . 26861 1 241 . 1 . 1 51 51 GLU C C 13 176.6303993 . . . . . . . . 51 GLU C . 26861 1 242 . 1 . 1 51 51 GLU CA C 13 57.52499307 . . . . . . . . 51 GLU CA . 26861 1 243 . 1 . 1 51 51 GLU CB C 13 29.45425038 . . . . . . . . 51 GLU CB . 26861 1 244 . 1 . 1 51 51 GLU N N 15 121.1172618 . . . . . . . . 51 GLU N . 26861 1 245 . 1 . 1 52 52 GLY H H 1 9.415128905 . . . . . . . . 52 GLY H . 26861 1 246 . 1 . 1 52 52 GLY C C 13 174.6068086 . . . . . . . . 52 GLY C . 26861 1 247 . 1 . 1 52 52 GLY CA C 13 46.50089778 . . . . . . . . 52 GLY CA . 26861 1 248 . 1 . 1 52 52 GLY N N 15 108.2013311 . . . . . . . . 52 GLY N . 26861 1 249 . 1 . 1 53 53 PHE H H 1 7.693231614 . . . . . . . . 53 PHE H . 26861 1 250 . 1 . 1 53 53 PHE C C 13 174.1678017 . . . . . . . . 53 PHE C . 26861 1 251 . 1 . 1 53 53 PHE CA C 13 54.27777745 . . . . . . . . 53 PHE CA . 26861 1 252 . 1 . 1 53 53 PHE CB C 13 35.57788984 . . . . . . . . 53 PHE CB . 26861 1 253 . 1 . 1 53 53 PHE N N 15 114.2320331 . . . . . . . . 53 PHE N . 26861 1 254 . 1 . 1 54 54 SER H H 1 6.233174215 . . . . . . . . 54 SER H . 26861 1 255 . 1 . 1 54 54 SER C C 13 172.2519953 . . . . . . . . 54 SER C . 26861 1 256 . 1 . 1 54 54 SER CA C 13 56.33208865 . . . . . . . . 54 SER CA . 26861 1 257 . 1 . 1 54 54 SER CB C 13 65.96728532 . . . . . . . . 54 SER CB . 26861 1 258 . 1 . 1 54 54 SER N N 15 112.4218086 . . . . . . . . 54 SER N . 26861 1 259 . 1 . 1 55 55 GLY H H 1 8.158495242 . . . . . . . . 55 GLY H . 26861 1 260 . 1 . 1 55 55 GLY C C 13 171.446939 . . . . . . . . 55 GLY C . 26861 1 261 . 1 . 1 55 55 GLY CA C 13 44.85762041 . . . . . . . . 55 GLY CA . 26861 1 262 . 1 . 1 55 55 GLY N N 15 107.0102149 . . . . . . . . 55 GLY N . 26861 1 263 . 1 . 1 57 57 SER H H 1 7.456835776 . . . . . . . . 57 SER H . 26861 1 264 . 1 . 1 57 57 SER C C 13 173.2851208 . . . . . . . . 57 SER C . 26861 1 265 . 1 . 1 57 57 SER CA C 13 54.82871898 . . . . . . . . 57 SER CA . 26861 1 266 . 1 . 1 57 57 SER CB C 13 67.70944637 . . . . . . . . 57 SER CB . 26861 1 267 . 1 . 1 57 57 SER N N 15 114.8054667 . . . . . . . . 57 SER N . 26861 1 268 . 1 . 1 58 58 TYR H H 1 8.463405563 . . . . . . . . 58 TYR H . 26861 1 269 . 1 . 1 58 58 TYR C C 13 173.9393659 . . . . . . . . 58 TYR C . 26861 1 270 . 1 . 1 58 58 TYR CA C 13 55.84203119 . . . . . . . . 58 TYR CA . 26861 1 271 . 1 . 1 58 58 TYR CB C 13 39.44600981 . . . . . . . . 58 TYR CB . 26861 1 272 . 1 . 1 58 58 TYR N N 15 120.1815501 . . . . . . . . 58 TYR N . 26861 1 273 . 1 . 1 59 59 LYS H H 1 8.660549433 . . . . . . . . 59 LYS H . 26861 1 274 . 1 . 1 59 59 LYS C C 13 175.1328403 . . . . . . . . 59 LYS C . 26861 1 275 . 1 . 1 59 59 LYS CA C 13 56.11572449 . . . . . . . . 59 LYS CA . 26861 1 276 . 1 . 1 59 59 LYS CB C 13 33.43251372 . . . . . . . . 59 LYS CB . 26861 1 277 . 1 . 1 59 59 LYS N N 15 125.7932547 . . . . . . . . 59 LYS N . 26861 1 278 . 1 . 1 60 60 LEU H H 1 9.576557923 . . . . . . . . 60 LEU H . 26861 1 279 . 1 . 1 60 60 LEU C C 13 175.0652175 . . . . . . . . 60 LEU C . 26861 1 280 . 1 . 1 60 60 LEU CA C 13 54.27803376 . . . . . . . . 60 LEU CA . 26861 1 281 . 1 . 1 60 60 LEU CB C 13 44.67540222 . . . . . . . . 60 LEU CB . 26861 1 282 . 1 . 1 60 60 LEU N N 15 129.1827776 . . . . . . . . 60 LEU N . 26861 1 283 . 1 . 1 61 61 THR H H 1 7.33822531 . . . . . . . . 61 THR H . 26861 1 284 . 1 . 1 61 61 THR C C 13 173.2794442 . . . . . . . . 61 THR C . 26861 1 285 . 1 . 1 61 61 THR CA C 13 59.57277761 . . . . . . . . 61 THR CA . 26861 1 286 . 1 . 1 61 61 THR CB C 13 67.13754085 . . . . . . . . 61 THR CB . 26861 1 287 . 1 . 1 61 61 THR N N 15 111.6273348 . . . . . . . . 61 THR N . 26861 1 288 . 1 . 1 63 63 GLY H H 1 8.977779515 . . . . . . . . 63 GLY H . 26861 1 289 . 1 . 1 63 63 GLY C C 13 170.6897885 . . . . . . . . 63 GLY C . 26861 1 290 . 1 . 1 63 63 GLY CA C 13 44.58197666 . . . . . . . . 63 GLY CA . 26861 1 291 . 1 . 1 63 63 GLY N N 15 112.5303212 . . . . . . . . 63 GLY N . 26861 1 292 . 1 . 1 64 64 LYS H H 1 8.392529552 . . . . . . . . 64 LYS H . 26861 1 293 . 1 . 1 64 64 LYS C C 13 172.5826047 . . . . . . . . 64 LYS C . 26861 1 294 . 1 . 1 64 64 LYS CA C 13 56.56595613 . . . . . . . . 64 LYS CA . 26861 1 295 . 1 . 1 64 64 LYS CB C 13 35.49359696 . . . . . . . . 64 LYS CB . 26861 1 296 . 1 . 1 64 64 LYS N N 15 121.1145905 . . . . . . . . 64 LYS N . 26861 1 297 . 1 . 1 65 65 TYR H H 1 8.722289765 . . . . . . . . 65 TYR H . 26861 1 298 . 1 . 1 65 65 TYR C C 13 170.2031769 . . . . . . . . 65 TYR C . 26861 1 299 . 1 . 1 65 65 TYR CA C 13 58.58242834 . . . . . . . . 65 TYR CA . 26861 1 300 . 1 . 1 65 65 TYR CB C 13 41.03349469 . . . . . . . . 65 TYR CB . 26861 1 301 . 1 . 1 65 65 TYR N N 15 129.1867842 . . . . . . . . 65 TYR N . 26861 1 302 . 1 . 1 67 67 ASN H H 1 7.413692628 . . . . . . . . 67 ASN H . 26861 1 303 . 1 . 1 67 67 ASN C C 13 172.8629792 . . . . . . . . 67 ASN C . 26861 1 304 . 1 . 1 67 67 ASN CA C 13 51.51577594 . . . . . . . . 67 ASN CA . 26861 1 305 . 1 . 1 67 67 ASN CB C 13 37.50550182 . . . . . . . . 67 ASN CB . 26861 1 306 . 1 . 1 67 67 ASN N N 15 112.3018299 . . . . . . . . 67 ASN N . 26861 1 307 . 1 . 1 69 69 GLY H H 1 8.034252582 . . . . . . . . 69 GLY H . 26861 1 308 . 1 . 1 69 69 GLY C C 13 177.3429554 . . . . . . . . 69 GLY C . 26861 1 309 . 1 . 1 69 69 GLY CA C 13 46.66042912 . . . . . . . . 69 GLY CA . 26861 1 310 . 1 . 1 69 69 GLY N N 15 104.9227678 . . . . . . . . 69 GLY N . 26861 1 311 . 1 . 1 70 70 SER H H 1 8.016181696 . . . . . . . . 70 SER H . 26861 1 312 . 1 . 1 70 70 SER C C 13 175.436357 . . . . . . . . 70 SER C . 26861 1 313 . 1 . 1 70 70 SER CA C 13 61.6591546 . . . . . . . . 70 SER CA . 26861 1 314 . 1 . 1 70 70 SER CB C 13 63.84073421 . . . . . . . . 70 SER CB . 26861 1 315 . 1 . 1 70 70 SER N N 15 117.985886 . . . . . . . . 70 SER N . 26861 1 316 . 1 . 1 71 71 TRP H H 1 7.294124998 . . . . . . . . 71 TRP H . 26861 1 317 . 1 . 1 71 71 TRP C C 13 175.1261414 . . . . . . . . 71 TRP C . 26861 1 318 . 1 . 1 71 71 TRP CA C 13 56.77500953 . . . . . . . . 71 TRP CA . 26861 1 319 . 1 . 1 71 71 TRP CB C 13 29.42531984 . . . . . . . . 71 TRP CB . 26861 1 320 . 1 . 1 71 71 TRP N N 15 118.0210478 . . . . . . . . 71 TRP N . 26861 1 321 . 1 . 1 72 72 GLY H H 1 7.527770935 . . . . . . . . 72 GLY H . 26861 1 322 . 1 . 1 72 72 GLY C C 13 174.7815546 . . . . . . . . 72 GLY C . 26861 1 323 . 1 . 1 72 72 GLY CA C 13 45.92036723 . . . . . . . . 72 GLY CA . 26861 1 324 . 1 . 1 72 72 GLY N N 15 109.916672 . . . . . . . . 72 GLY N . 26861 1 325 . 1 . 1 73 73 GLY H H 1 7.527333903 . . . . . . . . 73 GLY H . 26861 1 326 . 1 . 1 73 73 GLY C C 13 175.0699262 . . . . . . . . 73 GLY C . 26861 1 327 . 1 . 1 73 73 GLY CA C 13 46.63816459 . . . . . . . . 73 GLY CA . 26861 1 328 . 1 . 1 73 73 GLY N N 15 110.0798638 . . . . . . . . 73 GLY N . 26861 1 329 . 1 . 1 74 74 ASN H H 1 8.723885135 . . . . . . . . 74 ASN H . 26861 1 330 . 1 . 1 74 74 ASN C C 13 175.1683119 . . . . . . . . 74 ASN C . 26861 1 331 . 1 . 1 74 74 ASN CA C 13 52.09259826 . . . . . . . . 74 ASN CA . 26861 1 332 . 1 . 1 74 74 ASN CB C 13 42.71307296 . . . . . . . . 74 ASN CB . 26861 1 333 . 1 . 1 74 74 ASN N N 15 117.4147199 . . . . . . . . 74 ASN N . 26861 1 334 . 1 . 1 75 75 ASP H H 1 9.236650202 . . . . . . . . 75 ASP H . 26861 1 335 . 1 . 1 75 75 ASP C C 13 175.2764182 . . . . . . . . 75 ASP C . 26861 1 336 . 1 . 1 75 75 ASP CA C 13 53.66918266 . . . . . . . . 75 ASP CA . 26861 1 337 . 1 . 1 75 75 ASP CB C 13 41.03215904 . . . . . . . . 75 ASP CB . 26861 1 338 . 1 . 1 75 75 ASP N N 15 124.9350831 . . . . . . . . 75 ASP N . 26861 1 339 . 1 . 1 76 76 ASP H H 1 8.121609606 . . . . . . . . 76 ASP H . 26861 1 340 . 1 . 1 76 76 ASP C C 13 173.6092833 . . . . . . . . 76 ASP C . 26861 1 341 . 1 . 1 76 76 ASP CA C 13 55.82472231 . . . . . . . . 76 ASP CA . 26861 1 342 . 1 . 1 76 76 ASP CB C 13 39.20086421 . . . . . . . . 76 ASP CB . 26861 1 343 . 1 . 1 76 76 ASP N N 15 122.2754096 . . . . . . . . 76 ASP N . 26861 1 344 . 1 . 1 77 77 GLU H H 1 9.169580208 . . . . . . . . 77 GLU H . 26861 1 345 . 1 . 1 77 77 GLU C C 13 176.7436971 . . . . . . . . 77 GLU C . 26861 1 346 . 1 . 1 77 77 GLU CA C 13 54.16500183 . . . . . . . . 77 GLU CA . 26861 1 347 . 1 . 1 77 77 GLU CB C 13 35.53368989 . . . . . . . . 77 GLU CB . 26861 1 348 . 1 . 1 77 77 GLU N N 15 113.2727982 . . . . . . . . 77 GLU N . 26861 1 349 . 1 . 1 78 78 LEU H H 1 8.480623769 . . . . . . . . 78 LEU H . 26861 1 350 . 1 . 1 78 78 LEU C C 13 179.4700166 . . . . . . . . 78 LEU C . 26861 1 351 . 1 . 1 78 78 LEU CA C 13 58.39825911 . . . . . . . . 78 LEU CA . 26861 1 352 . 1 . 1 78 78 LEU CB C 13 42.93791989 . . . . . . . . 78 LEU CB . 26861 1 353 . 1 . 1 78 78 LEU N N 15 120.5369809 . . . . . . . . 78 LEU N . 26861 1 354 . 1 . 1 79 79 SER H H 1 9.572873922 . . . . . . . . 79 SER H . 26861 1 355 . 1 . 1 79 79 SER C C 13 172.3587877 . . . . . . . . 79 SER C . 26861 1 356 . 1 . 1 79 79 SER CA C 13 59.99319949 . . . . . . . . 79 SER CA . 26861 1 357 . 1 . 1 79 79 SER CB C 13 69.36303094 . . . . . . . . 79 SER CB . 26861 1 358 . 1 . 1 79 79 SER N N 15 115.6043948 . . . . . . . . 79 SER N . 26861 1 359 . 1 . 1 80 80 SER H H 1 8.403431482 . . . . . . . . 80 SER H . 26861 1 360 . 1 . 1 80 80 SER C C 13 173.5096061 . . . . . . . . 80 SER C . 26861 1 361 . 1 . 1 80 80 SER CA C 13 60.03749212 . . . . . . . . 80 SER CA . 26861 1 362 . 1 . 1 80 80 SER CB C 13 65.68262847 . . . . . . . . 80 SER CB . 26861 1 363 . 1 . 1 80 80 SER N N 15 112.3792697 . . . . . . . . 80 SER N . 26861 1 364 . 1 . 1 81 81 VAL H H 1 9.046608083 . . . . . . . . 81 VAL H . 26861 1 365 . 1 . 1 81 81 VAL C C 13 172.9515812 . . . . . . . . 81 VAL C . 26861 1 366 . 1 . 1 81 81 VAL CA C 13 61.49345637 . . . . . . . . 81 VAL CA . 26861 1 367 . 1 . 1 81 81 VAL CB C 13 36.65318998 . . . . . . . . 81 VAL CB . 26861 1 368 . 1 . 1 81 81 VAL N N 15 116.0547032 . . . . . . . . 81 VAL N . 26861 1 369 . 1 . 1 82 82 LYS H H 1 10.44630173 . . . . . . . . 82 LYS H . 26861 1 370 . 1 . 1 82 82 LYS C C 13 173.934746 . . . . . . . . 82 LYS C . 26861 1 371 . 1 . 1 82 82 LYS CA C 13 54.78157104 . . . . . . . . 82 LYS CA . 26861 1 372 . 1 . 1 82 82 LYS CB C 13 38.599645 . . . . . . . . 82 LYS CB . 26861 1 373 . 1 . 1 82 82 LYS N N 15 128.6494245 . . . . . . . . 82 LYS N . 26861 1 374 . 1 . 1 83 83 GLN H H 1 8.297155483 . . . . . . . . 83 GLN H . 26861 1 375 . 1 . 1 83 83 GLN C C 13 174.9401325 . . . . . . . . 83 GLN C . 26861 1 376 . 1 . 1 83 83 GLN CA C 13 55.73681123 . . . . . . . . 83 GLN CA . 26861 1 377 . 1 . 1 83 83 GLN CB C 13 28.61788109 . . . . . . . . 83 GLN CB . 26861 1 378 . 1 . 1 83 83 GLN N N 15 128.8257198 . . . . . . . . 83 GLN N . 26861 1 379 . 1 . 1 84 84 GLN H H 1 8.117926147 . . . . . . . . 84 GLN H . 26861 1 380 . 1 . 1 84 84 GLN C C 13 180.2503526 . . . . . . . . 84 GLN C . 26861 1 381 . 1 . 1 84 84 GLN CA C 13 58.46711499 . . . . . . . . 84 GLN CA . 26861 1 382 . 1 . 1 84 84 GLN CB C 13 30.54038561 . . . . . . . . 84 GLN CB . 26861 1 383 . 1 . 1 84 84 GLN N N 15 131.382325 . . . . . . . . 84 GLN N . 26861 1 stop_ save_