data_15918 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15918 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for M-crystallin (calcium bound form) in presence of 4 M Gdn-Hcl ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-08-13 _Entry.Accession_date 2008-08-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 'Ravi Pratap' Barnwal . . . 15918 2 'Geetika P' Agarwal . . . 15918 3 'Kandala VR' Chary . . . 15918 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15918 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 208 15918 '15N chemical shifts' 80 15918 '1H chemical shifts' 80 15918 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2009-08-20 2008-08-13 update BMRB 'added PubMed ID' 15918 2 . . 2009-06-05 2008-08-13 update BMRB 'completed entry citation' 15918 1 . . 2009-03-23 2008-08-13 original author 'original release' 15918 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15934 'M-crystallin (calcium bound form) in presence of 6 M Gdn-Hcl' 15918 BMRB 6904 'M-Crystallin Ca2+ loaded (HOLO) monomer' 15918 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 15918 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19636958 _Citation.Full_citation . _Citation.Title 'Complete backbone assignment of a Ca2+-binding protein of the betagamma-crystallin superfamily from Methanosarcina acetivorans, at two denaturant concentrations' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR Assignments' _Citation.Journal_volume 3 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 107 _Citation.Page_last 110 _Citation.Year 2009 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ravi Barnwal . P. . 15918 1 2 Geetika Agarwal . . . 15918 1 3 Yogendra Sharma . . . 15918 1 4 Kandala Chary . V.R. . 15918 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID crystallin 15918 1 'eye lens' 15918 1 NMR 15918 1 unfolding 15918 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15918 _Assembly.ID 1 _Assembly.Name M-crystallin _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'subunit 1' 1 $M-crystallin_(calcium_bound)_in_presence_of_4M_Gdn-HCl A . yes denatured no no . . . 15918 1 2 'CALCIUM ION' 2 $CA B . no . no no . . . 15918 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_M-crystallin_(calcium_bound)_in_presence_of_4M_Gdn-HCl _Entity.Sf_category entity _Entity.Sf_framecode M-crystallin_(calcium_bound)_in_presence_of_4M_Gdn-HCl _Entity.Entry_ID 15918 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name M-crystallin_(calcium_bound)_in_presence_of_4M_Gdn-HCl _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MNAAEVIVYEHVNFGGKSFD ATSDQPGAGDNLNDKISSIK VKSGTWRFYEYINYGGRYWD LGPGEYSSVESAGIPDNSIS SFRQI ; _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 85 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15934 . M-crystallin_in_6M_Gdn-HCl . . . . . 100.00 85 100.00 100.00 8.99e-54 . . . . 15918 1 2 no PDB 2K1W . "Nmr Solution Structure Of M-Crystallin In Calcium Loaded Form(Holo)." . . . . . 100.00 85 100.00 100.00 8.99e-54 . . . . 15918 1 3 no PDB 2K1X . "Nmr Solution Structure Of M-Crystallin In Calcium Free Form (Apo)" . . . . . 100.00 85 100.00 100.00 8.99e-54 . . . . 15918 1 4 no PDB 3HZ2 . "Crystal Structure Of A Betagamma-Crystallin From An Archaea" . . . . . 98.82 84 100.00 100.00 1.08e-52 . . . . 15918 1 5 no GB AAM05909 . "beta/gama crystallin family protein [Methanosarcina acetivorans C2A]" . . . . . 100.00 120 98.82 100.00 3.99e-53 . . . . 15918 1 6 no REF WP_048065429 . "hypothetical protein [Methanosarcina acetivorans]" . . . . . 100.00 114 98.82 100.00 2.20e-53 . . . . 15918 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 15918 1 2 . ASN . 15918 1 3 . ALA . 15918 1 4 . ALA . 15918 1 5 . GLU . 15918 1 6 . VAL . 15918 1 7 . ILE . 15918 1 8 . VAL . 15918 1 9 . TYR . 15918 1 10 . GLU . 15918 1 11 . HIS . 15918 1 12 . VAL . 15918 1 13 . ASN . 15918 1 14 . PHE . 15918 1 15 . GLY . 15918 1 16 . GLY . 15918 1 17 . LYS . 15918 1 18 . SER . 15918 1 19 . PHE . 15918 1 20 . ASP . 15918 1 21 . ALA . 15918 1 22 . THR . 15918 1 23 . SER . 15918 1 24 . ASP . 15918 1 25 . GLN . 15918 1 26 . PRO . 15918 1 27 . GLY . 15918 1 28 . ALA . 15918 1 29 . GLY . 15918 1 30 . ASP . 15918 1 31 . ASN . 15918 1 32 . LEU . 15918 1 33 . ASN . 15918 1 34 . ASP . 15918 1 35 . LYS . 15918 1 36 . ILE . 15918 1 37 . SER . 15918 1 38 . SER . 15918 1 39 . ILE . 15918 1 40 . LYS . 15918 1 41 . VAL . 15918 1 42 . LYS . 15918 1 43 . SER . 15918 1 44 . GLY . 15918 1 45 . THR . 15918 1 46 . TRP . 15918 1 47 . ARG . 15918 1 48 . PHE . 15918 1 49 . TYR . 15918 1 50 . GLU . 15918 1 51 . TYR . 15918 1 52 . ILE . 15918 1 53 . ASN . 15918 1 54 . TYR . 15918 1 55 . GLY . 15918 1 56 . GLY . 15918 1 57 . ARG . 15918 1 58 . TYR . 15918 1 59 . TRP . 15918 1 60 . ASP . 15918 1 61 . LEU . 15918 1 62 . GLY . 15918 1 63 . PRO . 15918 1 64 . GLY . 15918 1 65 . GLU . 15918 1 66 . TYR . 15918 1 67 . SER . 15918 1 68 . SER . 15918 1 69 . VAL . 15918 1 70 . GLU . 15918 1 71 . SER . 15918 1 72 . ALA . 15918 1 73 . GLY . 15918 1 74 . ILE . 15918 1 75 . PRO . 15918 1 76 . ASP . 15918 1 77 . ASN . 15918 1 78 . SER . 15918 1 79 . ILE . 15918 1 80 . SER . 15918 1 81 . SER . 15918 1 82 . PHE . 15918 1 83 . ARG . 15918 1 84 . GLN . 15918 1 85 . ILE . 15918 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 15918 1 . ASN 2 2 15918 1 . ALA 3 3 15918 1 . ALA 4 4 15918 1 . GLU 5 5 15918 1 . VAL 6 6 15918 1 . ILE 7 7 15918 1 . VAL 8 8 15918 1 . TYR 9 9 15918 1 . GLU 10 10 15918 1 . HIS 11 11 15918 1 . VAL 12 12 15918 1 . ASN 13 13 15918 1 . PHE 14 14 15918 1 . GLY 15 15 15918 1 . GLY 16 16 15918 1 . LYS 17 17 15918 1 . SER 18 18 15918 1 . PHE 19 19 15918 1 . ASP 20 20 15918 1 . ALA 21 21 15918 1 . THR 22 22 15918 1 . SER 23 23 15918 1 . ASP 24 24 15918 1 . GLN 25 25 15918 1 . PRO 26 26 15918 1 . GLY 27 27 15918 1 . ALA 28 28 15918 1 . GLY 29 29 15918 1 . ASP 30 30 15918 1 . ASN 31 31 15918 1 . LEU 32 32 15918 1 . ASN 33 33 15918 1 . ASP 34 34 15918 1 . LYS 35 35 15918 1 . ILE 36 36 15918 1 . SER 37 37 15918 1 . SER 38 38 15918 1 . ILE 39 39 15918 1 . LYS 40 40 15918 1 . VAL 41 41 15918 1 . LYS 42 42 15918 1 . SER 43 43 15918 1 . GLY 44 44 15918 1 . THR 45 45 15918 1 . TRP 46 46 15918 1 . ARG 47 47 15918 1 . PHE 48 48 15918 1 . TYR 49 49 15918 1 . GLU 50 50 15918 1 . TYR 51 51 15918 1 . ILE 52 52 15918 1 . ASN 53 53 15918 1 . TYR 54 54 15918 1 . GLY 55 55 15918 1 . GLY 56 56 15918 1 . ARG 57 57 15918 1 . TYR 58 58 15918 1 . TRP 59 59 15918 1 . ASP 60 60 15918 1 . LEU 61 61 15918 1 . GLY 62 62 15918 1 . PRO 63 63 15918 1 . GLY 64 64 15918 1 . GLU 65 65 15918 1 . TYR 66 66 15918 1 . SER 67 67 15918 1 . SER 68 68 15918 1 . VAL 69 69 15918 1 . GLU 70 70 15918 1 . SER 71 71 15918 1 . ALA 72 72 15918 1 . GLY 73 73 15918 1 . ILE 74 74 15918 1 . PRO 75 75 15918 1 . ASP 76 76 15918 1 . ASN 77 77 15918 1 . SER 78 78 15918 1 . ILE 79 79 15918 1 . SER 80 80 15918 1 . SER 81 81 15918 1 . PHE 82 82 15918 1 . ARG 83 83 15918 1 . GLN 84 84 15918 1 . ILE 85 85 15918 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 15918 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CA _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . CA . 15918 2 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 15918 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $M-crystallin_(calcium_bound)_in_presence_of_4M_Gdn-HCl . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 15918 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 15918 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $M-crystallin_(calcium_bound)_in_presence_of_4M_Gdn-HCl . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET21a . . . . . . 15918 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 15918 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 CA _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 18:14:40 2008 ; _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 [Ca++] SMILES CACTVS 3.341 15918 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 15918 CA [Ca+2] SMILES ACDLabs 10.04 15918 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 15918 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15918 CA InChI=1/Ca/q+2 InChI InChI 1.01 15918 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 15918 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15918 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 . N . 2 . . . . no no . . . . . . . . . . . . . . . 15918 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15918 _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 M-crystallin '[U-99% 13C; U-99% 15N]' . . 1 $M-crystallin_(calcium_bound)_in_presence_of_4M_Gdn-HCl . . 1.2 . . mM . . . . 15918 1 2 Ca2+ 'natural abundance' . . . . . . 6-10 . . mM . . . . 15918 1 3 Gdn-Hcl 'natural abundance' . . . . . . 4000 . . mM . . . . 15918 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 15918 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.5 . pH 15918 1 pressure 1 . atm 15918 1 temperature 298 . K 15918 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 15918 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15918 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15918 1 processing 15918 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 15918 _Software.ID 2 _Software.Name CARA _Software.Version 1.8.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 15918 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15918 2 'data analysis' 15918 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 15918 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15918 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 15918 _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 Bruker Avance . 800 . . . 15918 1 2 spectrometer_2 Varian INOVA . 600 . . . 15918 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 15918 _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' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15918 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15918 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15918 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15918 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15918 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15918 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 15918 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 15918 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1 . . . . . . . . . 15918 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15918 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15918 _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' . . . 15918 1 2 '3D CBCA(CO)NH' . . . 15918 1 3 '3D HNCO' . . . 15918 1 4 '3D HNCACB' . . . 15918 1 5 '3D HN(CA)CO' . . . 15918 1 6 '3D 1H-15N TOCSY' . . . 15918 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 2 $CARA . . 15918 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 3 3 ALA H H 1 8.539 0.020 . 1 . . . . 3 ALA H . 15918 1 2 . 1 1 3 3 ALA C C 13 174.761 0.3 . 1 . . . . 3 ALA C . 15918 1 3 . 1 1 3 3 ALA CA C 13 50.410 0.3 . 1 . . . . 3 ALA CA . 15918 1 4 . 1 1 3 3 ALA CB C 13 16.597 0.3 . 1 . . . . 3 ALA CB . 15918 1 5 . 1 1 3 3 ALA N N 15 125.627 0.3 . 1 . . . . 3 ALA N . 15918 1 6 . 1 1 4 4 ALA H H 1 8.321 0.020 . 1 . . . . 4 ALA H . 15918 1 7 . 1 1 4 4 ALA C C 13 175.161 0.3 . 1 . . . . 4 ALA C . 15918 1 8 . 1 1 4 4 ALA CA C 13 50.138 0.3 . 1 . . . . 4 ALA CA . 15918 1 9 . 1 1 4 4 ALA CB C 13 16.605 0.3 . 1 . . . . 4 ALA CB . 15918 1 10 . 1 1 4 4 ALA N N 15 122.769 0.3 . 1 . . . . 4 ALA N . 15918 1 11 . 1 1 5 5 GLU H H 1 8.304 0.020 . 1 . . . . 5 GLU H . 15918 1 12 . 1 1 5 5 GLU C C 13 173.649 0.3 . 1 . . . . 5 GLU C . 15918 1 13 . 1 1 5 5 GLU CA C 13 53.883 0.3 . 1 . . . . 5 GLU CA . 15918 1 14 . 1 1 5 5 GLU CB C 13 27.700 0.3 . 1 . . . . 5 GLU CB . 15918 1 15 . 1 1 5 5 GLU N N 15 120.089 0.3 . 1 . . . . 5 GLU N . 15918 1 16 . 1 1 6 6 VAL H H 1 8.115 0.020 . 1 . . . . 6 VAL H . 15918 1 17 . 1 1 6 6 VAL C C 13 173.145 0.3 . 1 . . . . 6 VAL C . 15918 1 18 . 1 1 6 6 VAL CA C 13 59.600 0.3 . 1 . . . . 6 VAL CA . 15918 1 19 . 1 1 6 6 VAL CB C 13 30.185 0.3 . 1 . . . . 6 VAL CB . 15918 1 20 . 1 1 6 6 VAL N N 15 121.768 0.3 . 1 . . . . 6 VAL N . 15918 1 21 . 1 1 7 7 ILE H H 1 8.233 0.020 . 1 . . . . 7 ILE H . 15918 1 22 . 1 1 7 7 ILE CA C 13 58.192 0.3 . 1 . . . . 7 ILE CA . 15918 1 23 . 1 1 7 7 ILE CB C 13 35.985 0.3 . 1 . . . . 7 ILE CB . 15918 1 24 . 1 1 7 7 ILE N N 15 126.149 0.3 . 1 . . . . 7 ILE N . 15918 1 25 . 1 1 8 8 VAL H H 1 8.152 0.020 . 1 . . . . 8 VAL H . 15918 1 26 . 1 1 8 8 VAL CA C 13 59.352 0.3 . 1 . . . . 8 VAL CA . 15918 1 27 . 1 1 8 8 VAL CB C 13 30.268 0.3 . 1 . . . . 8 VAL CB . 15918 1 28 . 1 1 8 8 VAL N N 15 125.380 0.3 . 1 . . . . 8 VAL N . 15918 1 29 . 1 1 9 9 TYR H H 1 8.331 0.020 . 1 . . . . 9 TYR H . 15918 1 30 . 1 1 9 9 TYR C C 13 173.078 0.3 . 1 . . . . 9 TYR C . 15918 1 31 . 1 1 9 9 TYR CA C 13 55.291 0.3 . 1 . . . . 9 TYR CA . 15918 1 32 . 1 1 9 9 TYR CB C 13 36.400 0.3 . 1 . . . . 9 TYR CB . 15918 1 33 . 1 1 9 9 TYR N N 15 124.958 0.3 . 1 . . . . 9 TYR N . 15918 1 34 . 1 1 10 10 GLU H H 1 8.428 0.020 . 1 . . . . 10 GLU H . 15918 1 35 . 1 1 10 10 GLU C C 13 173.305 0.3 . 1 . . . . 10 GLU C . 15918 1 36 . 1 1 10 10 GLU CA C 13 53.717 0.3 . 1 . . . . 10 GLU CA . 15918 1 37 . 1 1 10 10 GLU CB C 13 27.865 0.3 . 1 . . . . 10 GLU CB . 15918 1 38 . 1 1 10 10 GLU N N 15 122.546 0.3 . 1 . . . . 10 GLU N . 15918 1 39 . 1 1 11 11 HIS H H 1 8.542 0.020 . 1 . . . . 11 HIS H . 15918 1 40 . 1 1 11 11 HIS C C 13 171.880 0.3 . 1 . . . . 11 HIS C . 15918 1 41 . 1 1 11 11 HIS CA C 13 52.806 0.3 . 1 . . . . 11 HIS CA . 15918 1 42 . 1 1 11 11 HIS CB C 13 26.871 0.3 . 1 . . . . 11 HIS CB . 15918 1 43 . 1 1 11 11 HIS N N 15 120.313 0.3 . 1 . . . . 11 HIS N . 15918 1 44 . 1 1 12 12 VAL H H 1 8.178 0.020 . 1 . . . . 12 VAL H . 15918 1 45 . 1 1 12 12 VAL C C 13 172.827 0.3 . 1 . . . . 12 VAL C . 15918 1 46 . 1 1 12 12 VAL CA C 13 59.434 0.3 . 1 . . . . 12 VAL CA . 15918 1 47 . 1 1 12 12 VAL CB C 13 30.351 0.3 . 1 . . . . 12 VAL CB . 15918 1 48 . 1 1 12 12 VAL N N 15 121.425 0.3 . 1 . . . . 12 VAL N . 15918 1 49 . 1 1 13 13 ASN H H 1 8.518 0.020 . 1 . . . . 13 ASN H . 15918 1 50 . 1 1 13 13 ASN CA C 13 50.403 0.3 . 1 . . . . 13 ASN CA . 15918 1 51 . 1 1 13 13 ASN CB C 13 36.565 0.3 . 1 . . . . 13 ASN CB . 15918 1 52 . 1 1 13 13 ASN N N 15 122.547 0.3 . 1 . . . . 13 ASN N . 15918 1 53 . 1 1 14 14 PHE H H 1 8.358 0.020 . 1 . . . . 14 PHE H . 15918 1 54 . 1 1 14 14 PHE C C 13 173.661 0.3 . 1 . . . . 14 PHE C . 15918 1 55 . 1 1 14 14 PHE CA C 13 55.374 0.3 . 1 . . . . 14 PHE CA . 15918 1 56 . 1 1 14 14 PHE CB C 13 36.980 0.3 . 1 . . . . 14 PHE CB . 15918 1 57 . 1 1 14 14 PHE N N 15 121.944 0.3 . 1 . . . . 14 PHE N . 15918 1 58 . 1 1 15 15 GLY H H 1 8.471 0.020 . 1 . . . . 15 GLY H . 15918 1 59 . 1 1 15 15 GLY C C 13 171.946 0.3 . 1 . . . . 15 GLY C . 15918 1 60 . 1 1 15 15 GLY CA C 13 42.863 0.3 . 1 . . . . 15 GLY CA . 15918 1 61 . 1 1 15 15 GLY N N 15 110.852 0.3 . 1 . . . . 15 GLY N . 15918 1 62 . 1 1 16 16 GLY H H 1 8.084 0.020 . 1 . . . . 16 GLY H . 15918 1 63 . 1 1 16 16 GLY C C 13 171.463 0.3 . 1 . . . . 16 GLY C . 15918 1 64 . 1 1 16 16 GLY CA C 13 42.720 0.3 . 1 . . . . 16 GLY CA . 15918 1 65 . 1 1 16 16 GLY N N 15 109.134 0.3 . 1 . . . . 16 GLY N . 15918 1 66 . 1 1 17 17 LYS H H 1 8.293 0.020 . 1 . . . . 17 LYS H . 15918 1 67 . 1 1 17 17 LYS C C 13 174.093 0.3 . 1 . . . . 17 LYS C . 15918 1 68 . 1 1 17 17 LYS CA C 13 53.883 0.3 . 1 . . . . 17 LYS CA . 15918 1 69 . 1 1 17 17 LYS CB C 13 30.600 0.3 . 1 . . . . 17 LYS CB . 15918 1 70 . 1 1 17 17 LYS N N 15 121.247 0.3 . 1 . . . . 17 LYS N . 15918 1 71 . 1 1 18 18 SER H H 1 8.387 0.020 . 1 . . . . 18 SER H . 15918 1 72 . 1 1 18 18 SER C C 13 171.697 0.3 . 1 . . . . 18 SER C . 15918 1 73 . 1 1 18 18 SER CA C 13 55.623 0.3 . 1 . . . . 18 SER CA . 15918 1 74 . 1 1 18 18 SER CB C 13 61.340 0.3 . 1 . . . . 18 SER CB . 15918 1 75 . 1 1 18 18 SER N N 15 117.232 0.3 . 1 . . . . 18 SER N . 15918 1 76 . 1 1 19 19 PHE H H 1 8.337 0.020 . 1 . . . . 19 PHE H . 15918 1 77 . 1 1 19 19 PHE C C 13 172.710 0.3 . 1 . . . . 19 PHE C . 15918 1 78 . 1 1 19 19 PHE CA C 13 55.430 0.3 . 1 . . . . 19 PHE CA . 15918 1 79 . 1 1 19 19 PHE CB C 13 37.145 0.3 . 1 . . . . 19 PHE CB . 15918 1 80 . 1 1 19 19 PHE N N 15 122.543 0.3 . 1 . . . . 19 PHE N . 15918 1 81 . 1 1 20 20 ASP H H 1 8.345 0.020 . 1 . . . . 20 ASP H . 15918 1 82 . 1 1 20 20 ASP CA C 13 51.397 0.3 . 1 . . . . 20 ASP CA . 15918 1 83 . 1 1 20 20 ASP CB C 13 38.803 0.3 . 1 . . . . 20 ASP CB . 15918 1 84 . 1 1 20 20 ASP N N 15 122.197 0.3 . 1 . . . . 20 ASP N . 15918 1 85 . 1 1 21 21 ALA H H 1 8.300 0.020 . 1 . . . . 21 ALA H . 15918 1 86 . 1 1 21 21 ALA C C 13 175.462 0.3 . 1 . . . . 21 ALA C . 15918 1 87 . 1 1 21 21 ALA CA C 13 50.320 0.3 . 1 . . . . 21 ALA CA . 15918 1 88 . 1 1 21 21 ALA CB C 13 16.762 0.3 . 1 . . . . 21 ALA CB . 15918 1 89 . 1 1 21 21 ALA N N 15 124.992 0.3 . 1 . . . . 21 ALA N . 15918 1 90 . 1 1 22 22 THR H H 1 8.235 0.020 . 1 . . . . 22 THR H . 15918 1 91 . 1 1 22 22 THR C C 13 172.297 0.3 . 1 . . . . 22 THR C . 15918 1 92 . 1 1 22 22 THR CA C 13 59.269 0.3 . 1 . . . . 22 THR CA . 15918 1 93 . 1 1 22 22 THR CB C 13 67.134 0.3 . 1 . . . . 22 THR CB . 15918 1 94 . 1 1 22 22 THR N N 15 112.232 0.3 . 1 . . . . 22 THR N . 15918 1 95 . 1 1 23 23 SER H H 1 8.238 0.020 . 1 . . . . 23 SER H . 15918 1 96 . 1 1 23 23 SER C C 13 171.595 0.3 . 1 . . . . 23 SER C . 15918 1 97 . 1 1 23 23 SER CA C 13 55.643 0.3 . 1 . . . . 23 SER CA . 15918 1 98 . 1 1 23 23 SER CB C 13 61.635 0.3 . 1 . . . . 23 SER CB . 15918 1 99 . 1 1 23 23 SER N N 15 117.555 0.3 . 1 . . . . 23 SER N . 15918 1 100 . 1 1 24 24 ASP H H 1 8.460 0.020 . 1 . . . . 24 ASP H . 15918 1 101 . 1 1 24 24 ASP CA C 13 51.729 0.3 . 1 . . . . 24 ASP CA . 15918 1 102 . 1 1 24 24 ASP CB C 13 38.637 0.3 . 1 . . . . 24 ASP CB . 15918 1 103 . 1 1 24 24 ASP N N 15 122.630 0.3 . 1 . . . . 24 ASP N . 15918 1 104 . 1 1 25 25 GLN H H 1 8.268 0.020 . 1 . . . . 25 GLN H . 15918 1 105 . 1 1 25 25 GLN C C 13 171.351 0.3 . 1 . . . . 25 GLN C . 15918 1 106 . 1 1 25 25 GLN CA C 13 51.314 0.3 . 1 . . . . 25 GLN CA . 15918 1 107 . 1 1 25 25 GLN CB C 13 26.374 0.3 . 1 . . . . 25 GLN CB . 15918 1 108 . 1 1 25 25 GLN N N 15 120.822 0.3 . 1 . . . . 25 GLN N . 15918 1 109 . 1 1 27 27 GLY H H 1 8.593 0.020 . 1 . . . . 27 GLY H . 15918 1 110 . 1 1 27 27 GLY C C 13 171.346 0.3 . 1 . . . . 27 GLY C . 15918 1 111 . 1 1 27 27 GLY CA C 13 42.697 0.3 . 1 . . . . 27 GLY CA . 15918 1 112 . 1 1 27 27 GLY N N 15 110.169 0.3 . 1 . . . . 27 GLY N . 15918 1 113 . 1 1 28 28 ALA H H 1 8.248 0.020 . 1 . . . . 28 ALA H . 15918 1 114 . 1 1 28 28 ALA C C 13 175.685 0.3 . 1 . . . . 28 ALA C . 15918 1 115 . 1 1 28 28 ALA CA C 13 50.237 0.3 . 1 . . . . 28 ALA CA . 15918 1 116 . 1 1 28 28 ALA CB C 13 16.928 0.3 . 1 . . . . 28 ALA CB . 15918 1 117 . 1 1 28 28 ALA N N 15 123.999 0.3 . 1 . . . . 28 ALA N . 15918 1 118 . 1 1 29 29 GLY H H 1 8.491 0.020 . 1 . . . . 29 GLY H . 15918 1 119 . 1 1 29 29 GLY C C 13 171.314 0.3 . 1 . . . . 29 GLY C . 15918 1 120 . 1 1 29 29 GLY CA C 13 42.701 0.3 . 1 . . . . 29 GLY CA . 15918 1 121 . 1 1 29 29 GLY N N 15 108.452 0.3 . 1 . . . . 29 GLY N . 15918 1 122 . 1 1 30 30 ASP H H 1 8.282 0.020 . 1 . . . . 30 ASP H . 15918 1 123 . 1 1 30 30 ASP CA C 13 51.646 0.3 . 1 . . . . 30 ASP CA . 15918 1 124 . 1 1 30 30 ASP CB C 13 38.720 0.3 . 1 . . . . 30 ASP CB . 15918 1 125 . 1 1 30 30 ASP N N 15 120.579 0.3 . 1 . . . . 30 ASP N . 15918 1 126 . 1 1 31 31 ASN H H 1 8.522 0.020 . 1 . . . . 31 ASN H . 15918 1 127 . 1 1 31 31 ASN CA C 13 50.900 0.3 . 1 . . . . 31 ASN CA . 15918 1 128 . 1 1 31 31 ASN CB C 13 36.151 0.3 . 1 . . . . 31 ASN CB . 15918 1 129 . 1 1 31 31 ASN N N 15 119.066 0.3 . 1 . . . . 31 ASN N . 15918 1 130 . 1 1 32 32 LEU H H 1 8.321 0.020 . 1 . . . . 32 LEU H . 15918 1 131 . 1 1 32 32 LEU C C 13 174.669 0.3 . 1 . . . . 32 LEU C . 15918 1 132 . 1 1 32 32 LEU CA C 13 53.054 0.3 . 1 . . . . 32 LEU CA . 15918 1 133 . 1 1 32 32 LEU CB C 13 39.548 0.3 . 1 . . . . 32 LEU CB . 15918 1 134 . 1 1 32 32 LEU N N 15 122.376 0.3 . 1 . . . . 32 LEU N . 15918 1 135 . 1 1 33 33 ASN H H 1 8.433 0.020 . 1 . . . . 33 ASN H . 15918 1 136 . 1 1 33 33 ASN CA C 13 50.983 0.3 . 1 . . . . 33 ASN CA . 15918 1 137 . 1 1 33 33 ASN CB C 13 36.317 0.3 . 1 . . . . 33 ASN CB . 15918 1 138 . 1 1 33 33 ASN N N 15 118.764 0.3 . 1 . . . . 33 ASN N . 15918 1 139 . 1 1 34 34 ASP H H 1 8.318 0.020 . 1 . . . . 34 ASP H . 15918 1 140 . 1 1 34 34 ASP CA C 13 51.977 0.3 . 1 . . . . 34 ASP CA . 15918 1 141 . 1 1 34 34 ASP CB C 13 38.637 0.3 . 1 . . . . 34 ASP CB . 15918 1 142 . 1 1 34 34 ASP N N 15 121.024 0.3 . 1 . . . . 34 ASP N . 15918 1 143 . 1 1 35 35 LYS H H 1 8.260 0.020 . 1 . . . . 35 LYS H . 15918 1 144 . 1 1 35 35 LYS C C 13 174.151 0.3 . 1 . . . . 35 LYS C . 15918 1 145 . 1 1 35 35 LYS CA C 13 53.883 0.3 . 1 . . . . 35 LYS CA . 15918 1 146 . 1 1 35 35 LYS CB C 13 30.434 0.3 . 1 . . . . 35 LYS CB . 15918 1 147 . 1 1 35 35 LYS N N 15 121.343 0.3 . 1 . . . . 35 LYS N . 15918 1 148 . 1 1 36 36 ILE H H 1 8.196 0.020 . 1 . . . . 36 ILE H . 15918 1 149 . 1 1 36 36 ILE C C 13 173.729 0.3 . 1 . . . . 36 ILE C . 15918 1 150 . 1 1 36 36 ILE CA C 13 58.772 0.3 . 1 . . . . 36 ILE CA . 15918 1 151 . 1 1 36 36 ILE CB C 13 35.985 0.3 . 1 . . . . 36 ILE CB . 15918 1 152 . 1 1 36 36 ILE N N 15 121.909 0.3 . 1 . . . . 36 ILE N . 15918 1 153 . 1 1 37 37 SER H H 1 8.395 0.020 . 1 . . . . 37 SER H . 15918 1 154 . 1 1 37 37 SER C C 13 171.954 0.3 . 1 . . . . 37 SER C . 15918 1 155 . 1 1 37 37 SER CA C 13 55.789 0.3 . 1 . . . . 37 SER CA . 15918 1 156 . 1 1 37 37 SER CB C 13 61.423 0.3 . 1 . . . . 37 SER CB . 15918 1 157 . 1 1 37 37 SER N N 15 119.852 0.3 . 1 . . . . 37 SER N . 15918 1 158 . 1 1 38 38 SER H H 1 8.386 0.020 . 1 . . . . 38 SER H . 15918 1 159 . 1 1 38 38 SER C C 13 171.822 0.3 . 1 . . . . 38 SER C . 15918 1 160 . 1 1 38 38 SER N N 15 118.590 0.3 . 1 . . . . 38 SER N . 15918 1 161 . 1 1 39 39 ILE H H 1 8.136 0.020 . 1 . . . . 39 ILE H . 15918 1 162 . 1 1 39 39 ILE C C 13 173.500 0.3 . 1 . . . . 39 ILE C . 15918 1 163 . 1 1 39 39 ILE CA C 13 58.772 0.3 . 1 . . . . 39 ILE CA . 15918 1 164 . 1 1 39 39 ILE CB C 13 36.068 0.3 . 1 . . . . 39 ILE CB . 15918 1 165 . 1 1 39 39 ILE N N 15 122.452 0.3 . 1 . . . . 39 ILE N . 15918 1 166 . 1 1 40 40 LYS H H 1 8.381 0.020 . 1 . . . . 40 LYS H . 15918 1 167 . 1 1 40 40 LYS C C 13 173.854 0.3 . 1 . . . . 40 LYS C . 15918 1 168 . 1 1 40 40 LYS CA C 13 53.883 0.3 . 1 . . . . 40 LYS CA . 15918 1 169 . 1 1 40 40 LYS CB C 13 30.351 0.3 . 1 . . . . 40 LYS CB . 15918 1 170 . 1 1 40 40 LYS N N 15 125.914 0.3 . 1 . . . . 40 LYS N . 15918 1 171 . 1 1 41 41 VAL H H 1 8.145 0.020 . 1 . . . . 41 VAL H . 15918 1 172 . 1 1 41 41 VAL C C 13 173.571 0.3 . 1 . . . . 41 VAL C . 15918 1 173 . 1 1 41 41 VAL CA C 13 59.434 0.3 . 1 . . . . 41 VAL CA . 15918 1 174 . 1 1 41 41 VAL CB C 13 30.189 0.3 . 1 . . . . 41 VAL CB . 15918 1 175 . 1 1 41 41 VAL N N 15 122.084 0.3 . 1 . . . . 41 VAL N . 15918 1 176 . 1 1 42 42 LYS H H 1 8.451 0.020 . 1 . . . . 42 LYS H . 15918 1 177 . 1 1 42 42 LYS C C 13 173.945 0.3 . 1 . . . . 42 LYS C . 15918 1 178 . 1 1 42 42 LYS CA C 13 53.883 0.3 . 1 . . . . 42 LYS CA . 15918 1 179 . 1 1 42 42 LYS CB C 13 30.313 0.3 . 1 . . . . 42 LYS CB . 15918 1 180 . 1 1 42 42 LYS N N 15 125.632 0.3 . 1 . . . . 42 LYS N . 15918 1 181 . 1 1 43 43 SER H H 1 8.388 0.020 . 1 . . . . 43 SER H . 15918 1 182 . 1 1 43 43 SER C C 13 172.367 0.3 . 1 . . . . 43 SER C . 15918 1 183 . 1 1 43 43 SER CA C 13 56.037 0.3 . 1 . . . . 43 SER CA . 15918 1 184 . 1 1 43 43 SER CB C 13 61.589 0.3 . 1 . . . . 43 SER CB . 15918 1 185 . 1 1 43 43 SER N N 15 117.625 0.3 . 1 . . . . 43 SER N . 15918 1 186 . 1 1 44 44 GLY H H 1 8.470 0.020 . 1 . . . . 44 GLY H . 15918 1 187 . 1 1 44 44 GLY C C 13 171.673 0.3 . 1 . . . . 44 GLY C . 15918 1 188 . 1 1 44 44 GLY CA C 13 42.863 0.3 . 1 . . . . 44 GLY CA . 15918 1 189 . 1 1 44 44 GLY N N 15 111.279 0.3 . 1 . . . . 44 GLY N . 15918 1 190 . 1 1 45 45 THR H H 1 8.046 0.020 . 1 . . . . 45 THR H . 15918 1 191 . 1 1 45 45 THR CA C 13 59.269 0.3 . 1 . . . . 45 THR CA . 15918 1 192 . 1 1 45 45 THR CB C 13 67.192 0.3 . 1 . . . . 45 THR CB . 15918 1 193 . 1 1 45 45 THR N N 15 113.628 0.3 . 1 . . . . 45 THR N . 15918 1 194 . 1 1 46 46 TRP H H 1 8.169 0.020 . 1 . . . . 46 TRP H . 15918 1 195 . 1 1 46 46 TRP C C 13 173.606 0.3 . 1 . . . . 46 TRP C . 15918 1 196 . 1 1 46 46 TRP CA C 13 55.126 0.3 . 1 . . . . 46 TRP CA . 15918 1 197 . 1 1 46 46 TRP CB C 13 26.954 0.3 . 1 . . . . 46 TRP CB . 15918 1 198 . 1 1 46 46 TRP N N 15 123.608 0.3 . 1 . . . . 46 TRP N . 15918 1 199 . 1 1 47 47 ARG H H 1 7.975 0.020 . 1 . . . . 47 ARG H . 15918 1 200 . 1 1 47 47 ARG C C 13 173.122 0.3 . 1 . . . . 47 ARG C . 15918 1 201 . 1 1 47 47 ARG CA C 13 53.717 0.3 . 1 . . . . 47 ARG CA . 15918 1 202 . 1 1 47 47 ARG CB C 13 28.114 0.3 . 1 . . . . 47 ARG CB . 15918 1 203 . 1 1 47 47 ARG N N 15 122.493 0.3 . 1 . . . . 47 ARG N . 15918 1 204 . 1 1 48 48 PHE H H 1 8.003 0.020 . 1 . . . . 48 PHE H . 15918 1 205 . 1 1 48 48 PHE C C 13 172.823 0.3 . 1 . . . . 48 PHE C . 15918 1 206 . 1 1 48 48 PHE CA C 13 55.457 0.3 . 1 . . . . 48 PHE CA . 15918 1 207 . 1 1 48 48 PHE CB C 13 36.897 0.3 . 1 . . . . 48 PHE CB . 15918 1 208 . 1 1 48 48 PHE N N 15 120.833 0.3 . 1 . . . . 48 PHE N . 15918 1 209 . 1 1 49 49 TYR H H 1 7.928 0.020 . 1 . . . . 49 TYR H . 15918 1 210 . 1 1 49 49 TYR C C 13 172.897 0.3 . 1 . . . . 49 TYR C . 15918 1 211 . 1 1 49 49 TYR CA C 13 55.209 0.3 . 1 . . . . 49 TYR CA . 15918 1 212 . 1 1 49 49 TYR CB C 13 36.317 0.3 . 1 . . . . 49 TYR CB . 15918 1 213 . 1 1 49 49 TYR N N 15 120.824 0.3 . 1 . . . . 49 TYR N . 15918 1 214 . 1 1 50 50 GLU H H 1 8.210 0.020 . 1 . . . . 50 GLU H . 15918 1 215 . 1 1 50 50 GLU C C 13 173.282 0.3 . 1 . . . . 50 GLU C . 15918 1 216 . 1 1 50 50 GLU CA C 13 53.966 0.3 . 1 . . . . 50 GLU CA . 15918 1 217 . 1 1 50 50 GLU CB C 13 27.700 0.3 . 1 . . . . 50 GLU CB . 15918 1 218 . 1 1 50 50 GLU N N 15 122.129 0.3 . 1 . . . . 50 GLU N . 15918 1 219 . 1 1 51 51 TYR H H 1 8.067 0.020 . 1 . . . . 51 TYR H . 15918 1 220 . 1 1 51 51 TYR C C 13 173.079 0.3 . 1 . . . . 51 TYR C . 15918 1 221 . 1 1 51 51 TYR CA C 13 55.291 0.3 . 1 . . . . 51 TYR CA . 15918 1 222 . 1 1 51 51 TYR CB C 13 36.151 0.3 . 1 . . . . 51 TYR CB . 15918 1 223 . 1 1 51 51 TYR N N 15 120.829 0.3 . 1 . . . . 51 TYR N . 15918 1 224 . 1 1 52 52 ILE H H 1 7.966 0.020 . 1 . . . . 52 ILE H . 15918 1 225 . 1 1 52 52 ILE C C 13 172.698 0.3 . 1 . . . . 52 ILE C . 15918 1 226 . 1 1 52 52 ILE CA C 13 58.440 0.3 . 1 . . . . 52 ILE CA . 15918 1 227 . 1 1 52 52 ILE CB C 13 36.252 0.3 . 1 . . . . 52 ILE CB . 15918 1 228 . 1 1 52 52 ILE N N 15 122.372 0.3 . 1 . . . . 52 ILE N . 15918 1 229 . 1 1 53 53 ASN H H 1 8.293 0.020 . 1 . . . . 53 ASN H . 15918 1 230 . 1 1 53 53 ASN CA C 13 50.237 0.3 . 1 . . . . 53 ASN CA . 15918 1 231 . 1 1 53 53 ASN CB C 13 36.393 0.3 . 1 . . . . 53 ASN CB . 15918 1 232 . 1 1 53 53 ASN N N 15 122.379 0.3 . 1 . . . . 53 ASN N . 15918 1 233 . 1 1 54 54 TYR H H 1 8.218 0.020 . 1 . . . . 54 TYR H . 15918 1 234 . 1 1 54 54 TYR CA C 13 55.789 0.3 . 1 . . . . 54 TYR CA . 15918 1 235 . 1 1 54 54 TYR CB C 13 36.416 0.3 . 1 . . . . 54 TYR CB . 15918 1 236 . 1 1 54 54 TYR N N 15 121.941 0.3 . 1 . . . . 54 TYR N . 15918 1 237 . 1 1 55 55 GLY H H 1 8.367 0.020 . 1 . . . . 55 GLY H . 15918 1 238 . 1 1 55 55 GLY C C 13 171.899 0.3 . 1 . . . . 55 GLY C . 15918 1 239 . 1 1 55 55 GLY CA C 13 42.863 0.3 . 1 . . . . 55 GLY CA . 15918 1 240 . 1 1 55 55 GLY N N 15 110.535 0.3 . 1 . . . . 55 GLY N . 15918 1 241 . 1 1 56 56 GLY H H 1 8.014 0.020 . 1 . . . . 56 GLY H . 15918 1 242 . 1 1 56 56 GLY C C 13 171.463 0.3 . 1 . . . . 56 GLY C . 15918 1 243 . 1 1 56 56 GLY CA C 13 42.720 0.3 . 1 . . . . 56 GLY CA . 15918 1 244 . 1 1 56 56 GLY N N 15 108.796 0.3 . 1 . . . . 56 GLY N . 15918 1 245 . 1 1 57 57 ARG H H 1 8.159 0.020 . 1 . . . . 57 ARG H . 15918 1 246 . 1 1 57 57 ARG C C 13 173.549 0.3 . 1 . . . . 57 ARG C . 15918 1 247 . 1 1 57 57 ARG CA C 13 53.883 0.3 . 1 . . . . 57 ARG CA . 15918 1 248 . 1 1 57 57 ARG CB C 13 27.782 0.3 . 1 . . . . 57 ARG CB . 15918 1 249 . 1 1 57 57 ARG N N 15 120.659 0.3 . 1 . . . . 57 ARG N . 15918 1 250 . 1 1 58 58 TYR H H 1 8.191 0.020 . 1 . . . . 58 TYR H . 15918 1 251 . 1 1 58 58 TYR C C 13 173.120 0.3 . 1 . . . . 58 TYR C . 15918 1 252 . 1 1 58 58 TYR CA C 13 55.623 0.3 . 1 . . . . 58 TYR CA . 15918 1 253 . 1 1 58 58 TYR CB C 13 36.068 0.3 . 1 . . . . 58 TYR CB . 15918 1 254 . 1 1 58 58 TYR N N 15 120.744 0.3 . 1 . . . . 58 TYR N . 15918 1 255 . 1 1 59 59 TRP H H 1 7.872 0.020 . 1 . . . . 59 TRP H . 15918 1 256 . 1 1 59 59 TRP CA C 13 54.629 0.3 . 1 . . . . 59 TRP CA . 15918 1 257 . 1 1 59 59 TRP CB C 13 27.120 0.3 . 1 . . . . 59 TRP CB . 15918 1 258 . 1 1 59 59 TRP N N 15 121.511 0.3 . 1 . . . . 59 TRP N . 15918 1 259 . 1 1 60 60 ASP H H 1 8.175 0.020 . 1 . . . . 60 ASP H . 15918 1 260 . 1 1 60 60 ASP CA C 13 51.646 0.3 . 1 . . . . 60 ASP CA . 15918 1 261 . 1 1 60 60 ASP CB C 13 38.388 0.3 . 1 . . . . 60 ASP CB . 15918 1 262 . 1 1 60 60 ASP N N 15 121.601 0.3 . 1 . . . . 60 ASP N . 15918 1 263 . 1 1 61 61 LEU H H 1 8.006 0.020 . 1 . . . . 61 LEU H . 15918 1 264 . 1 1 61 61 LEU C C 13 174.990 0.3 . 1 . . . . 61 LEU C . 15918 1 265 . 1 1 61 61 LEU CA C 13 52.391 0.3 . 1 . . . . 61 LEU CA . 15918 1 266 . 1 1 61 61 LEU CB C 13 40.046 0.3 . 1 . . . . 61 LEU CB . 15918 1 267 . 1 1 61 61 LEU N N 15 121.874 0.3 . 1 . . . . 61 LEU N . 15918 1 268 . 1 1 62 62 GLY H H 1 8.404 0.020 . 1 . . . . 62 GLY H . 15918 1 269 . 1 1 62 62 GLY C C 13 169.277 0.3 . 1 . . . . 62 GLY C . 15918 1 270 . 1 1 62 62 GLY CA C 13 41.981 0.3 . 1 . . . . 62 GLY CA . 15918 1 271 . 1 1 62 62 GLY N N 15 109.739 0.3 . 1 . . . . 62 GLY N . 15918 1 272 . 1 1 64 64 GLY H H 1 8.534 0.020 . 1 . . . . 64 GLY H . 15918 1 273 . 1 1 64 64 GLY C C 13 171.361 0.3 . 1 . . . . 64 GLY C . 15918 1 274 . 1 1 64 64 GLY CA C 13 42.720 0.3 . 1 . . . . 64 GLY CA . 15918 1 275 . 1 1 64 64 GLY N N 15 109.911 0.3 . 1 . . . . 64 GLY N . 15918 1 276 . 1 1 65 65 GLU H H 1 8.204 0.020 . 1 . . . . 65 GLU H . 15918 1 277 . 1 1 65 65 GLU C C 13 173.631 0.3 . 1 . . . . 65 GLU C . 15918 1 278 . 1 1 65 65 GLU CA C 13 53.800 0.3 . 1 . . . . 65 GLU CA . 15918 1 279 . 1 1 65 65 GLU CB C 13 27.865 0.3 . 1 . . . . 65 GLU CB . 15918 1 280 . 1 1 65 65 GLU N N 15 120.736 0.3 . 1 . . . . 65 GLU N . 15918 1 281 . 1 1 66 66 TYR H H 1 8.295 0.020 . 1 . . . . 66 TYR H . 15918 1 282 . 1 1 66 66 TYR C C 13 173.219 0.3 . 1 . . . . 66 TYR C . 15918 1 283 . 1 1 66 66 TYR CA C 13 55.126 0.3 . 1 . . . . 66 TYR CA . 15918 1 284 . 1 1 66 66 TYR CB C 13 36.400 0.3 . 1 . . . . 66 TYR CB . 15918 1 285 . 1 1 66 66 TYR N N 15 120.747 0.3 . 1 . . . . 66 TYR N . 15918 1 286 . 1 1 67 67 SER H H 1 8.265 0.020 . 1 . . . . 67 SER H . 15918 1 287 . 1 1 67 67 SER C C 13 171.806 0.3 . 1 . . . . 67 SER C . 15918 1 288 . 1 1 67 67 SER CA C 13 55.544 0.3 . 1 . . . . 67 SER CA . 15918 1 289 . 1 1 67 67 SER CB C 13 61.506 0.3 . 1 . . . . 67 SER CB . 15918 1 290 . 1 1 67 67 SER N N 15 117.395 0.3 . 1 . . . . 67 SER N . 15918 1 291 . 1 1 68 68 SER H H 1 8.440 0.020 . 1 . . . . 68 SER H . 15918 1 292 . 1 1 68 68 SER C C 13 172.120 0.3 . 1 . . . . 68 SER C . 15918 1 293 . 1 1 68 68 SER N N 15 118.591 0.3 . 1 . . . . 68 SER N . 15918 1 294 . 1 1 69 69 VAL H H 1 8.158 0.020 . 1 . . . . 69 VAL H . 15918 1 295 . 1 1 69 69 VAL C C 13 173.780 0.3 . 1 . . . . 69 VAL C . 15918 1 296 . 1 1 69 69 VAL CA C 13 60.014 0.3 . 1 . . . . 69 VAL CA . 15918 1 297 . 1 1 69 69 VAL CB C 13 30.020 0.3 . 1 . . . . 69 VAL CB . 15918 1 298 . 1 1 69 69 VAL N N 15 121.257 0.3 . 1 . . . . 69 VAL N . 15918 1 299 . 1 1 70 70 GLU H H 1 8.460 0.020 . 1 . . . . 70 GLU H . 15918 1 300 . 1 1 70 70 GLU C C 13 173.994 0.3 . 1 . . . . 70 GLU C . 15918 1 301 . 1 1 70 70 GLU CA C 13 54.131 0.3 . 1 . . . . 70 GLU CA . 15918 1 302 . 1 1 70 70 GLU CB C 13 27.534 0.3 . 1 . . . . 70 GLU CB . 15918 1 303 . 1 1 70 70 GLU N N 15 123.839 0.3 . 1 . . . . 70 GLU N . 15918 1 304 . 1 1 71 71 SER H H 1 8.301 0.020 . 1 . . . . 71 SER H . 15918 1 305 . 1 1 71 71 SER C C 13 171.673 0.3 . 1 . . . . 71 SER C . 15918 1 306 . 1 1 71 71 SER CA C 13 55.789 0.3 . 1 . . . . 71 SER CA . 15918 1 307 . 1 1 71 71 SER CB C 13 61.423 0.3 . 1 . . . . 71 SER CB . 15918 1 308 . 1 1 71 71 SER N N 15 116.868 0.3 . 1 . . . . 71 SER N . 15918 1 309 . 1 1 72 72 ALA H H 1 8.360 0.020 . 1 . . . . 72 ALA H . 15918 1 310 . 1 1 72 72 ALA C C 13 175.404 0.3 . 1 . . . . 72 ALA C . 15918 1 311 . 1 1 72 72 ALA CA C 13 50.071 0.3 . 1 . . . . 72 ALA CA . 15918 1 312 . 1 1 72 72 ALA CB C 13 16.845 0.3 . 1 . . . . 72 ALA CB . 15918 1 313 . 1 1 72 72 ALA N N 15 125.963 0.3 . 1 . . . . 72 ALA N . 15918 1 314 . 1 1 73 73 GLY H H 1 8.335 0.020 . 1 . . . . 73 GLY H . 15918 1 315 . 1 1 73 73 GLY C C 13 171.003 0.3 . 1 . . . . 73 GLY C . 15918 1 316 . 1 1 73 73 GLY CA C 13 42.621 0.3 . 1 . . . . 73 GLY CA . 15918 1 317 . 1 1 73 73 GLY N N 15 108.277 0.3 . 1 . . . . 73 GLY N . 15918 1 318 . 1 1 74 74 ILE H H 1 8.055 0.020 . 1 . . . . 74 ILE H . 15918 1 319 . 1 1 74 74 ILE C C 13 172.171 0.3 . 1 . . . . 74 ILE C . 15918 1 320 . 1 1 74 74 ILE CA C 13 56.451 0.3 . 1 . . . . 74 ILE CA . 15918 1 321 . 1 1 74 74 ILE CB C 13 36.068 0.3 . 1 . . . . 74 ILE CB . 15918 1 322 . 1 1 74 74 ILE N N 15 121.700 0.3 . 1 . . . . 74 ILE N . 15918 1 323 . 1 1 76 76 ASP H H 1 8.489 0.020 . 1 . . . . 76 ASP H . 15918 1 324 . 1 1 76 76 ASP CA C 13 51.977 0.3 . 1 . . . . 76 ASP CA . 15918 1 325 . 1 1 76 76 ASP CB C 13 38.637 0.3 . 1 . . . . 76 ASP CB . 15918 1 326 . 1 1 76 76 ASP N N 15 121.343 0.3 . 1 . . . . 76 ASP N . 15918 1 327 . 1 1 77 77 ASN H H 1 8.454 0.020 . 1 . . . . 77 ASN H . 15918 1 328 . 1 1 77 77 ASN C C 13 173.128 0.3 . 1 . . . . 77 ASN C . 15918 1 329 . 1 1 77 77 ASN CA C 13 50.734 0.3 . 1 . . . . 77 ASN CA . 15918 1 330 . 1 1 77 77 ASN CB C 13 36.317 0.3 . 1 . . . . 77 ASN CB . 15918 1 331 . 1 1 77 77 ASN N N 15 119.710 0.3 . 1 . . . . 77 ASN N . 15918 1 332 . 1 1 78 78 SER H H 1 8.389 0.020 . 1 . . . . 78 SER H . 15918 1 333 . 1 1 78 78 SER C C 13 172.079 0.3 . 1 . . . . 78 SER C . 15918 1 334 . 1 1 78 78 SER CA C 13 56.534 0.3 . 1 . . . . 78 SER CA . 15918 1 335 . 1 1 78 78 SER CB C 13 61.506 0.3 . 1 . . . . 78 SER CB . 15918 1 336 . 1 1 78 78 SER N N 15 116.315 0.3 . 1 . . . . 78 SER N . 15918 1 337 . 1 1 79 79 ILE H H 1 8.139 0.020 . 1 . . . . 79 ILE H . 15918 1 338 . 1 1 79 79 ILE CA C 13 58.999 0.3 . 1 . . . . 79 ILE CA . 15918 1 339 . 1 1 79 79 ILE CB C 13 36.229 0.3 . 1 . . . . 79 ILE CB . 15918 1 340 . 1 1 79 79 ILE N N 15 122.135 0.3 . 1 . . . . 79 ILE N . 15918 1 341 . 1 1 80 80 SER H H 1 8.374 0.020 . 1 . . . . 80 SER H . 15918 1 342 . 1 1 80 80 SER C C 13 172.004 0.3 . 1 . . . . 80 SER C . 15918 1 343 . 1 1 80 80 SER CA C 13 55.789 0.3 . 1 . . . . 80 SER CA . 15918 1 344 . 1 1 80 80 SER CB C 13 61.423 0.3 . 1 . . . . 80 SER CB . 15918 1 345 . 1 1 80 80 SER N N 15 119.463 0.3 . 1 . . . . 80 SER N . 15918 1 346 . 1 1 81 81 SER H H 1 8.314 0.020 . 1 . . . . 81 SER H . 15918 1 347 . 1 1 81 81 SER C C 13 171.595 0.3 . 1 . . . . 81 SER C . 15918 1 348 . 1 1 81 81 SER N N 15 118.252 0.3 . 1 . . . . 81 SER N . 15918 1 349 . 1 1 82 82 PHE H H 1 8.241 0.020 . 1 . . . . 82 PHE H . 15918 1 350 . 1 1 82 82 PHE C C 13 172.985 0.3 . 1 . . . . 82 PHE C . 15918 1 351 . 1 1 82 82 PHE CA C 13 55.293 0.3 . 1 . . . . 82 PHE CA . 15918 1 352 . 1 1 82 82 PHE CB C 13 37.145 0.3 . 1 . . . . 82 PHE CB . 15918 1 353 . 1 1 82 82 PHE N N 15 122.203 0.3 . 1 . . . . 82 PHE N . 15918 1 354 . 1 1 83 83 ARG H H 1 8.201 0.020 . 1 . . . . 83 ARG H . 15918 1 355 . 1 1 83 83 ARG C C 13 173.134 0.3 . 1 . . . . 83 ARG C . 15918 1 356 . 1 1 83 83 ARG CA C 13 53.634 0.3 . 1 . . . . 83 ARG CA . 15918 1 357 . 1 1 83 83 ARG CB C 13 28.445 0.3 . 1 . . . . 83 ARG CB . 15918 1 358 . 1 1 83 83 ARG N N 15 122.716 0.3 . 1 . . . . 83 ARG N . 15918 1 359 . 1 1 84 84 GLN H H 1 8.417 0.020 . 1 . . . . 84 GLN H . 15918 1 360 . 1 1 84 84 GLN C C 13 172.549 0.3 . 1 . . . . 84 GLN C . 15918 1 361 . 1 1 84 84 GLN CA C 13 53.340 0.3 . 1 . . . . 84 GLN CA . 15918 1 362 . 1 1 84 84 GLN CB C 13 26.954 0.3 . 1 . . . . 84 GLN CB . 15918 1 363 . 1 1 84 84 GLN N N 15 122.887 0.3 . 1 . . . . 84 GLN N . 15918 1 364 . 1 1 85 85 ILE H H 1 7.913 0.020 . 1 . . . . 85 ILE H . 15918 1 365 . 1 1 85 85 ILE C C 13 178.723 0.3 . 1 . . . . 85 ILE C . 15918 1 366 . 1 1 85 85 ILE CA C 13 60.677 0.3 . 1 . . . . 85 ILE CA . 15918 1 367 . 1 1 85 85 ILE CB C 13 36.648 0.3 . 1 . . . . 85 ILE CB . 15918 1 368 . 1 1 85 85 ILE N N 15 127.173 0.3 . 1 . . . . 85 ILE N . 15918 1 stop_ save_