data_15934 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15934 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for M-crystallin (calcium bound form) in presence of 6 M Gdn-Hcl ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-08-30 _Entry.Accession_date 2008-08-30 _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 . . . 15934 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15934 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 80 15934 '1H chemical shifts' 80 15934 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 2008-08-30 update BMRB 'added PubMed ID' 15934 2 . . 2009-06-05 2008-08-30 update BMRB 'completed entry citation' 15934 1 . . 2009-03-23 2008-08-30 original author 'original release' 15934 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15918 'M-crystallin (calcium bound form) in presence of 4 M Gdn-Hcl' 15934 BMRB 6904 'M-Crystallin Ca2+ loaded (HOLO) monomer' 15934 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 15934 _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. . 15934 1 2 Geetika Agarwal . . . 15934 1 3 Yogendra Sharma . . . 15934 1 4 Kandala Chary . V.R. . 15934 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID cataract 15934 1 crystallin 15934 1 'eye lens' 15934 1 folding 15934 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15934 _Assembly.ID 1 _Assembly.Name 'M-crystallin in 6M Gdn-HCl' _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_in_6M_Gdn-HCl A . yes denatured no no . . . 15934 1 2 'calcium ion' 2 $CA B . no denatured no no . . . 15934 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_M-crystallin_in_6M_Gdn-HCl _Entity.Sf_category entity _Entity.Sf_framecode M-crystallin_in_6M_Gdn-HCl _Entity.Entry_ID 15934 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name M-crystallin_in_6M_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 15918 . M-crystallin_(calcium_bound)_in_presence_of_4M_Gdn-HCl . . . . . 100.00 85 100.00 100.00 8.99e-54 . . . . 15934 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 . . . . 15934 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 . . . . 15934 1 4 no PDB 3HZ2 . "Crystal Structure Of A Betagamma-Crystallin From An Archaea" . . . . . 98.82 84 100.00 100.00 1.08e-52 . . . . 15934 1 5 no GB AAM05909 . "beta/gama crystallin family protein [Methanosarcina acetivorans C2A]" . . . . . 100.00 120 98.82 100.00 3.99e-53 . . . . 15934 1 6 no REF WP_048065429 . "hypothetical protein [Methanosarcina acetivorans]" . . . . . 100.00 114 98.82 100.00 2.20e-53 . . . . 15934 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID cataract 15934 1 folding 15934 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 . 15934 1 2 . ASN . 15934 1 3 . ALA . 15934 1 4 . ALA . 15934 1 5 . GLU . 15934 1 6 . VAL . 15934 1 7 . ILE . 15934 1 8 . VAL . 15934 1 9 . TYR . 15934 1 10 . GLU . 15934 1 11 . HIS . 15934 1 12 . VAL . 15934 1 13 . ASN . 15934 1 14 . PHE . 15934 1 15 . GLY . 15934 1 16 . GLY . 15934 1 17 . LYS . 15934 1 18 . SER . 15934 1 19 . PHE . 15934 1 20 . ASP . 15934 1 21 . ALA . 15934 1 22 . THR . 15934 1 23 . SER . 15934 1 24 . ASP . 15934 1 25 . GLN . 15934 1 26 . PRO . 15934 1 27 . GLY . 15934 1 28 . ALA . 15934 1 29 . GLY . 15934 1 30 . ASP . 15934 1 31 . ASN . 15934 1 32 . LEU . 15934 1 33 . ASN . 15934 1 34 . ASP . 15934 1 35 . LYS . 15934 1 36 . ILE . 15934 1 37 . SER . 15934 1 38 . SER . 15934 1 39 . ILE . 15934 1 40 . LYS . 15934 1 41 . VAL . 15934 1 42 . LYS . 15934 1 43 . SER . 15934 1 44 . GLY . 15934 1 45 . THR . 15934 1 46 . TRP . 15934 1 47 . ARG . 15934 1 48 . PHE . 15934 1 49 . TYR . 15934 1 50 . GLU . 15934 1 51 . TYR . 15934 1 52 . ILE . 15934 1 53 . ASN . 15934 1 54 . TYR . 15934 1 55 . GLY . 15934 1 56 . GLY . 15934 1 57 . ARG . 15934 1 58 . TYR . 15934 1 59 . TRP . 15934 1 60 . ASP . 15934 1 61 . LEU . 15934 1 62 . GLY . 15934 1 63 . PRO . 15934 1 64 . GLY . 15934 1 65 . GLU . 15934 1 66 . TYR . 15934 1 67 . SER . 15934 1 68 . SER . 15934 1 69 . VAL . 15934 1 70 . GLU . 15934 1 71 . SER . 15934 1 72 . ALA . 15934 1 73 . GLY . 15934 1 74 . ILE . 15934 1 75 . PRO . 15934 1 76 . ASP . 15934 1 77 . ASN . 15934 1 78 . SER . 15934 1 79 . ILE . 15934 1 80 . SER . 15934 1 81 . SER . 15934 1 82 . PHE . 15934 1 83 . ARG . 15934 1 84 . GLN . 15934 1 85 . ILE . 15934 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 15934 1 . ASN 2 2 15934 1 . ALA 3 3 15934 1 . ALA 4 4 15934 1 . GLU 5 5 15934 1 . VAL 6 6 15934 1 . ILE 7 7 15934 1 . VAL 8 8 15934 1 . TYR 9 9 15934 1 . GLU 10 10 15934 1 . HIS 11 11 15934 1 . VAL 12 12 15934 1 . ASN 13 13 15934 1 . PHE 14 14 15934 1 . GLY 15 15 15934 1 . GLY 16 16 15934 1 . LYS 17 17 15934 1 . SER 18 18 15934 1 . PHE 19 19 15934 1 . ASP 20 20 15934 1 . ALA 21 21 15934 1 . THR 22 22 15934 1 . SER 23 23 15934 1 . ASP 24 24 15934 1 . GLN 25 25 15934 1 . PRO 26 26 15934 1 . GLY 27 27 15934 1 . ALA 28 28 15934 1 . GLY 29 29 15934 1 . ASP 30 30 15934 1 . ASN 31 31 15934 1 . LEU 32 32 15934 1 . ASN 33 33 15934 1 . ASP 34 34 15934 1 . LYS 35 35 15934 1 . ILE 36 36 15934 1 . SER 37 37 15934 1 . SER 38 38 15934 1 . ILE 39 39 15934 1 . LYS 40 40 15934 1 . VAL 41 41 15934 1 . LYS 42 42 15934 1 . SER 43 43 15934 1 . GLY 44 44 15934 1 . THR 45 45 15934 1 . TRP 46 46 15934 1 . ARG 47 47 15934 1 . PHE 48 48 15934 1 . TYR 49 49 15934 1 . GLU 50 50 15934 1 . TYR 51 51 15934 1 . ILE 52 52 15934 1 . ASN 53 53 15934 1 . TYR 54 54 15934 1 . GLY 55 55 15934 1 . GLY 56 56 15934 1 . ARG 57 57 15934 1 . TYR 58 58 15934 1 . TRP 59 59 15934 1 . ASP 60 60 15934 1 . LEU 61 61 15934 1 . GLY 62 62 15934 1 . PRO 63 63 15934 1 . GLY 64 64 15934 1 . GLU 65 65 15934 1 . TYR 66 66 15934 1 . SER 67 67 15934 1 . SER 68 68 15934 1 . VAL 69 69 15934 1 . GLU 70 70 15934 1 . SER 71 71 15934 1 . ALA 72 72 15934 1 . GLY 73 73 15934 1 . ILE 74 74 15934 1 . PRO 75 75 15934 1 . ASP 76 76 15934 1 . ASN 77 77 15934 1 . SER 78 78 15934 1 . ILE 79 79 15934 1 . SER 80 80 15934 1 . SER 81 81 15934 1 . PHE 82 82 15934 1 . ARG 83 83 15934 1 . GLN 84 84 15934 1 . ILE 85 85 15934 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 15934 _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 . 15934 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 15934 _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_in_6M_Gdn-HCl . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 15934 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 15934 _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_in_6M_Gdn-HCl . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET21a . . . . . . 15934 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 15934 _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 15934 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 15934 CA [Ca+2] SMILES ACDLabs 10.04 15934 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 15934 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15934 CA InChI=1/Ca/q+2 InChI InChI 1.01 15934 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 15934 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15934 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 . . . . . . . . . . . . . . . 15934 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15934 _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 in 6M Gdn-HCl' '[U-99% 13C; U-99% 15N]' . . 1 $M-crystallin_in_6M_Gdn-HCl . . 1.3 . . mM . . . . 15934 1 2 Calcium 'natural abundance' . . 2 $CA . . 6-10 . . mM . . . . 15934 1 3 Gdn-Hcl 'natural abundance' . . . . . . 6000 . . mM . . . . 15934 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 15934 _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 15934 1 pressure 1 . atm 15934 1 temperature 298 . K 15934 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 15934 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15934 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15934 1 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 15934 _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 15934 _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 15934 _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 . . . 15934 1 2 spectrometer_2 Varian INOVA . 600 . . . 15934 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 15934 _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 . . . . . . . . . . . . . . . . 15934 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15934 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15934 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15934 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15934 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15934 1 7 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15934 1 8 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15934 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15934 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 15934 _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 . . . . . . . . . 15934 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 15934 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15934 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 15934 _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' . . . 15934 1 2 '3D HNCO' . . . 15934 1 4 '3D HNCA' . . . 15934 1 5 '3D CBCA(CO)NH' . . . 15934 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 $TOPSPIN . . 15934 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 8.609 0.020 . 1 . . . . 3 ALA H . 15934 1 2 . 1 1 3 3 ALA N N 15 125.827 0.3 . 1 . . . . 3 ALA N . 15934 1 3 . 1 1 4 4 ALA H H 1 8.416 0.020 . 1 . . . . 4 ALA H . 15934 1 4 . 1 1 4 4 ALA N N 15 123.156 0.3 . 1 . . . . 4 ALA N . 15934 1 5 . 1 1 5 5 GLU H H 1 8.428 0.020 . 1 . . . . 5 GLU H . 15934 1 6 . 1 1 5 5 GLU N N 15 120.476 0.3 . 1 . . . . 5 GLU N . 15934 1 7 . 1 1 6 6 VAL H H 1 8.196 0.020 . 1 . . . . 6 VAL H . 15934 1 8 . 1 1 6 6 VAL N N 15 121.767 0.3 . 1 . . . . 6 VAL N . 15934 1 9 . 1 1 7 7 ILE H H 1 8.329 0.020 . 1 . . . . 7 ILE H . 15934 1 10 . 1 1 7 7 ILE N N 15 126.289 0.3 . 1 . . . . 7 ILE N . 15934 1 11 . 1 1 8 8 VAL H H 1 8.251 0.020 . 1 . . . . 8 VAL H . 15934 1 12 . 1 1 8 8 VAL N N 15 125.658 0.3 . 1 . . . . 8 VAL N . 15934 1 13 . 1 1 9 9 TYR H H 1 8.429 0.020 . 1 . . . . 9 TYR H . 15934 1 14 . 1 1 9 9 TYR N N 15 125.264 0.3 . 1 . . . . 9 TYR N . 15934 1 15 . 1 1 10 10 GLU H H 1 8.560 0.020 . 1 . . . . 10 GLU H . 15934 1 16 . 1 1 10 10 GLU N N 15 122.963 0.3 . 1 . . . . 10 GLU N . 15934 1 17 . 1 1 11 11 HIS H H 1 8.643 0.020 . 1 . . . . 11 HIS H . 15934 1 18 . 1 1 11 11 HIS N N 15 120.686 0.3 . 1 . . . . 11 HIS N . 15934 1 19 . 1 1 12 12 VAL H H 1 8.281 0.020 . 1 . . . . 12 VAL H . 15934 1 20 . 1 1 12 12 VAL N N 15 121.435 0.3 . 1 . . . . 12 VAL N . 15934 1 21 . 1 1 13 13 ASN H H 1 8.614 0.020 . 1 . . . . 13 ASN H . 15934 1 22 . 1 1 13 13 ASN N N 15 122.967 0.3 . 1 . . . . 13 ASN N . 15934 1 23 . 1 1 14 14 PHE H H 1 8.464 0.020 . 1 . . . . 14 PHE H . 15934 1 24 . 1 1 14 14 PHE N N 15 122.235 0.3 . 1 . . . . 14 PHE N . 15934 1 25 . 1 1 15 15 GLY H H 1 8.594 0.020 . 1 . . . . 15 GLY H . 15934 1 26 . 1 1 15 15 GLY N N 15 111.098 0.3 . 1 . . . . 15 GLY N . 15934 1 27 . 1 1 16 16 GLY H H 1 8.212 0.020 . 1 . . . . 16 GLY H . 15934 1 28 . 1 1 16 16 GLY N N 15 109.577 0.3 . 1 . . . . 16 GLY N . 15934 1 29 . 1 1 17 17 LYS H H 1 8.400 0.020 . 1 . . . . 17 LYS H . 15934 1 30 . 1 1 17 17 LYS N N 15 121.630 0.3 . 1 . . . . 17 LYS N . 15934 1 31 . 1 1 18 18 SER H H 1 8.501 0.020 . 1 . . . . 18 SER H . 15934 1 32 . 1 1 18 18 SER N N 15 117.707 0.3 . 1 . . . . 18 SER N . 15934 1 33 . 1 1 19 19 PHE H H 1 8.460 0.020 . 1 . . . . 19 PHE H . 15934 1 34 . 1 1 19 19 PHE N N 15 122.960 0.3 . 1 . . . . 19 PHE N . 15934 1 35 . 1 1 20 20 ASP H H 1 8.483 0.020 . 1 . . . . 20 ASP H . 15934 1 36 . 1 1 20 20 ASP N N 15 122.497 0.3 . 1 . . . . 20 ASP N . 15934 1 37 . 1 1 21 21 ALA H H 1 8.393 0.020 . 1 . . . . 21 ALA H . 15934 1 38 . 1 1 21 21 ALA N N 15 125.243 0.3 . 1 . . . . 21 ALA N . 15934 1 39 . 1 1 22 22 THR H H 1 8.327 0.020 . 1 . . . . 22 THR H . 15934 1 40 . 1 1 22 22 THR N N 15 112.584 0.3 . 1 . . . . 22 THR N . 15934 1 41 . 1 1 23 23 SER H H 1 8.373 0.020 . 1 . . . . 23 SER H . 15934 1 42 . 1 1 23 23 SER N N 15 117.934 0.3 . 1 . . . . 23 SER N . 15934 1 43 . 1 1 24 24 ASP H H 1 8.597 0.020 . 1 . . . . 24 ASP H . 15934 1 44 . 1 1 24 24 ASP N N 15 123.140 0.3 . 1 . . . . 24 ASP N . 15934 1 45 . 1 1 25 25 GLN H H 1 8.384 0.020 . 1 . . . . 25 GLN H . 15934 1 46 . 1 1 25 25 GLN N N 15 121.083 0.3 . 1 . . . . 25 GLN N . 15934 1 47 . 1 1 27 27 GLY H H 1 8.673 0.020 . 1 . . . . 27 GLY H . 15934 1 48 . 1 1 27 27 GLY N N 15 110.454 0.3 . 1 . . . . 27 GLY N . 15934 1 49 . 1 1 28 28 ALA H H 1 8.344 0.020 . 1 . . . . 28 ALA H . 15934 1 50 . 1 1 28 28 ALA N N 15 124.330 0.3 . 1 . . . . 28 ALA N . 15934 1 51 . 1 1 29 29 GLY H H 1 8.585 0.020 . 1 . . . . 29 GLY H . 15934 1 52 . 1 1 29 29 GLY N N 15 108.876 0.3 . 1 . . . . 29 GLY N . 15934 1 53 . 1 1 30 30 ASP H H 1 8.413 0.020 . 1 . . . . 30 ASP H . 15934 1 54 . 1 1 30 30 ASP N N 15 121.007 0.3 . 1 . . . . 30 ASP N . 15934 1 55 . 1 1 31 31 ASN H H 1 8.637 0.020 . 1 . . . . 31 ASN H . 15934 1 56 . 1 1 31 31 ASN N N 15 119.537 0.3 . 1 . . . . 31 ASN N . 15934 1 57 . 1 1 32 32 LEU H H 1 8.425 0.020 . 1 . . . . 32 LEU H . 15934 1 58 . 1 1 32 32 LEU N N 15 122.786 0.3 . 1 . . . . 32 LEU N . 15934 1 59 . 1 1 33 33 ASN H H 1 8.547 0.020 . 1 . . . . 33 ASN H . 15934 1 60 . 1 1 33 33 ASN N N 15 119.282 0.3 . 1 . . . . 33 ASN N . 15934 1 61 . 1 1 34 34 ASP H H 1 8.457 0.020 . 1 . . . . 34 ASP H . 15934 1 62 . 1 1 34 34 ASP N N 15 121.519 0.3 . 1 . . . . 34 ASP N . 15934 1 63 . 1 1 35 35 LYS H H 1 8.381 0.020 . 1 . . . . 35 LYS H . 15934 1 64 . 1 1 35 35 LYS N N 15 121.746 0.3 . 1 . . . . 35 LYS N . 15934 1 65 . 1 1 36 36 ILE H H 1 8.312 0.020 . 1 . . . . 36 ILE H . 15934 1 66 . 1 1 36 36 ILE N N 15 122.386 0.3 . 1 . . . . 36 ILE N . 15934 1 67 . 1 1 37 37 SER H H 1 8.502 0.020 . 1 . . . . 37 SER H . 15934 1 68 . 1 1 37 37 SER N N 15 120.282 0.3 . 1 . . . . 37 SER N . 15934 1 69 . 1 1 38 38 SER H H 1 8.504 0.020 . 1 . . . . 38 SER H . 15934 1 70 . 1 1 38 38 SER N N 15 118.990 0.3 . 1 . . . . 38 SER N . 15934 1 71 . 1 1 39 39 ILE H H 1 8.256 0.020 . 1 . . . . 39 ILE H . 15934 1 72 . 1 1 39 39 ILE N N 15 122.729 0.3 . 1 . . . . 39 ILE N . 15934 1 73 . 1 1 40 40 LYS H H 1 8.494 0.020 . 1 . . . . 40 LYS H . 15934 1 74 . 1 1 40 40 LYS N N 15 126.300 0.3 . 1 . . . . 40 LYS N . 15934 1 75 . 1 1 41 41 VAL H H 1 8.257 0.020 . 1 . . . . 41 VAL H . 15934 1 76 . 1 1 41 41 VAL N N 15 122.400 0.3 . 1 . . . . 41 VAL N . 15934 1 77 . 1 1 42 42 LYS H H 1 8.556 0.020 . 1 . . . . 42 LYS H . 15934 1 78 . 1 1 42 42 LYS N N 15 125.959 0.3 . 1 . . . . 42 LYS N . 15934 1 79 . 1 1 43 43 SER H H 1 8.495 0.020 . 1 . . . . 43 SER H . 15934 1 80 . 1 1 43 43 SER N N 15 117.990 0.3 . 1 . . . . 43 SER N . 15934 1 81 . 1 1 44 44 GLY H H 1 8.591 0.020 . 1 . . . . 44 GLY H . 15934 1 82 . 1 1 44 44 GLY N N 15 111.713 0.3 . 1 . . . . 44 GLY N . 15934 1 83 . 1 1 45 45 THR H H 1 8.162 0.020 . 1 . . . . 45 THR H . 15934 1 84 . 1 1 45 45 THR N N 15 113.974 0.3 . 1 . . . . 45 THR N . 15934 1 85 . 1 1 46 46 TRP H H 1 8.284 0.020 . 1 . . . . 46 TRP H . 15934 1 86 . 1 1 46 46 TRP N N 15 124.027 0.3 . 1 . . . . 46 TRP N . 15934 1 87 . 1 1 47 47 ARG H H 1 8.134 0.020 . 1 . . . . 47 ARG H . 15934 1 88 . 1 1 47 47 ARG N N 15 122.853 0.3 . 1 . . . . 47 ARG N . 15934 1 89 . 1 1 48 48 PHE H H 1 8.167 0.020 . 1 . . . . 48 PHE H . 15934 1 90 . 1 1 48 48 PHE N N 15 121.423 0.3 . 1 . . . . 48 PHE N . 15934 1 91 . 1 1 49 49 TYR H H 1 8.106 0.020 . 1 . . . . 49 TYR H . 15934 1 92 . 1 1 49 49 TYR N N 15 121.467 0.3 . 1 . . . . 49 TYR N . 15934 1 93 . 1 1 50 50 GLU H H 1 8.374 0.020 . 1 . . . . 50 GLU H . 15934 1 94 . 1 1 50 50 GLU N N 15 122.778 0.3 . 1 . . . . 50 GLU N . 15934 1 95 . 1 1 51 51 TYR H H 1 8.223 0.020 . 1 . . . . 51 TYR H . 15934 1 96 . 1 1 51 51 TYR N N 15 121.416 0.3 . 1 . . . . 51 TYR N . 15934 1 97 . 1 1 52 52 ILE H H 1 8.120 0.020 . 1 . . . . 52 ILE H . 15934 1 98 . 1 1 52 52 ILE N N 15 122.764 0.3 . 1 . . . . 52 ILE N . 15934 1 99 . 1 1 53 53 ASN H H 1 8.434 0.020 . 1 . . . . 53 ASN H . 15934 1 100 . 1 1 53 53 ASN N N 15 123.062 0.3 . 1 . . . . 53 ASN N . 15934 1 101 . 1 1 54 54 TYR H H 1 8.347 0.020 . 1 . . . . 54 TYR H . 15934 1 102 . 1 1 54 54 TYR N N 15 122.360 0.3 . 1 . . . . 54 TYR N . 15934 1 103 . 1 1 55 55 GLY H H 1 8.513 0.020 . 1 . . . . 55 GLY H . 15934 1 104 . 1 1 55 55 GLY N N 15 110.930 0.3 . 1 . . . . 55 GLY N . 15934 1 105 . 1 1 56 56 GLY H H 1 8.135 0.020 . 1 . . . . 56 GLY H . 15934 1 106 . 1 1 56 56 GLY N N 15 109.252 0.3 . 1 . . . . 56 GLY N . 15934 1 107 . 1 1 57 57 ARG H H 1 8.288 0.020 . 1 . . . . 57 ARG H . 15934 1 108 . 1 1 57 57 ARG N N 15 121.196 0.3 . 1 . . . . 57 ARG N . 15934 1 109 . 1 1 58 58 TYR H H 1 8.317 0.020 . 1 . . . . 58 TYR H . 15934 1 110 . 1 1 58 58 TYR N N 15 121.281 0.3 . 1 . . . . 58 TYR N . 15934 1 111 . 1 1 59 59 TRP H H 1 8.061 0.020 . 1 . . . . 59 TRP H . 15934 1 112 . 1 1 59 59 TRP N N 15 122.011 0.3 . 1 . . . . 59 TRP N . 15934 1 113 . 1 1 60 60 ASP H H 1 8.344 0.020 . 1 . . . . 60 ASP H . 15934 1 114 . 1 1 60 60 ASP N N 15 122.044 0.3 . 1 . . . . 60 ASP N . 15934 1 115 . 1 1 61 61 LEU H H 1 8.151 0.020 . 1 . . . . 61 LEU H . 15934 1 116 . 1 1 61 61 LEU N N 15 122.294 0.3 . 1 . . . . 61 LEU N . 15934 1 117 . 1 1 62 62 GLY H H 1 8.525 0.020 . 1 . . . . 62 GLY H . 15934 1 118 . 1 1 62 62 GLY N N 15 110.033 0.3 . 1 . . . . 62 GLY N . 15934 1 119 . 1 1 64 64 GLY H H 1 8.633 0.020 . 1 . . . . 64 GLY H . 15934 1 120 . 1 1 64 64 GLY N N 15 110.231 0.3 . 1 . . . . 64 GLY N . 15934 1 121 . 1 1 65 65 GLU H H 1 8.331 0.020 . 1 . . . . 65 GLU H . 15934 1 122 . 1 1 65 65 GLU N N 15 121.178 0.3 . 1 . . . . 65 GLU N . 15934 1 123 . 1 1 66 66 TYR H H 1 8.401 0.020 . 1 . . . . 66 TYR H . 15934 1 124 . 1 1 66 66 TYR N N 15 121.150 0.3 . 1 . . . . 66 TYR N . 15934 1 125 . 1 1 67 67 SER H H 1 8.392 0.020 . 1 . . . . 67 SER H . 15934 1 126 . 1 1 67 67 SER N N 15 117.745 0.3 . 1 . . . . 67 SER N . 15934 1 127 . 1 1 68 68 SER H H 1 8.554 0.020 . 1 . . . . 68 SER H . 15934 1 128 . 1 1 68 68 SER N N 15 118.999 0.3 . 1 . . . . 68 SER N . 15934 1 129 . 1 1 69 69 VAL H H 1 8.267 0.020 . 1 . . . . 69 VAL H . 15934 1 130 . 1 1 69 69 VAL N N 15 121.528 0.3 . 1 . . . . 69 VAL N . 15934 1 131 . 1 1 70 70 GLU H H 1 8.569 0.020 . 1 . . . . 70 GLU H . 15934 1 132 . 1 1 70 70 GLU N N 15 124.183 0.3 . 1 . . . . 70 GLU N . 15934 1 133 . 1 1 71 71 SER H H 1 8.402 0.020 . 1 . . . . 71 SER H . 15934 1 134 . 1 1 71 71 SER N N 15 117.236 0.3 . 1 . . . . 71 SER N . 15934 1 135 . 1 1 72 72 ALA H H 1 8.470 0.020 . 1 . . . . 72 ALA H . 15934 1 136 . 1 1 72 72 ALA N N 15 126.265 0.3 . 1 . . . . 72 ALA N . 15934 1 137 . 1 1 73 73 GLY H H 1 8.453 0.020 . 1 . . . . 73 GLY H . 15934 1 138 . 1 1 73 73 GLY N N 15 108.748 0.3 . 1 . . . . 73 GLY N . 15934 1 139 . 1 1 74 74 ILE H H 1 8.164 0.020 . 1 . . . . 74 ILE H . 15934 1 140 . 1 1 74 74 ILE N N 15 121.924 0.3 . 1 . . . . 74 ILE N . 15934 1 141 . 1 1 76 76 ASP H H 1 8.596 0.020 . 1 . . . . 76 ASP H . 15934 1 142 . 1 1 76 76 ASP N N 15 121.734 0.3 . 1 . . . . 76 ASP N . 15934 1 143 . 1 1 77 77 ASN H H 1 8.553 0.020 . 1 . . . . 77 ASN H . 15934 1 144 . 1 1 77 77 ASN N N 15 119.917 0.3 . 1 . . . . 77 ASN N . 15934 1 145 . 1 1 78 78 SER H H 1 8.494 0.020 . 1 . . . . 78 SER H . 15934 1 146 . 1 1 78 78 SER N N 15 116.632 0.3 . 1 . . . . 78 SER N . 15934 1 147 . 1 1 79 79 ILE H H 1 8.263 0.020 . 1 . . . . 79 ILE H . 15934 1 148 . 1 1 79 79 ILE N N 15 122.475 0.3 . 1 . . . . 79 ILE N . 15934 1 149 . 1 1 80 80 SER H H 1 8.481 0.020 . 1 . . . . 80 SER H . 15934 1 150 . 1 1 80 80 SER N N 15 119.894 0.3 . 1 . . . . 80 SER N . 15934 1 151 . 1 1 81 81 SER H H 1 8.435 0.020 . 1 . . . . 81 SER H . 15934 1 152 . 1 1 81 81 SER N N 15 118.641 0.3 . 1 . . . . 81 SER N . 15934 1 153 . 1 1 82 82 PHE H H 1 8.370 0.020 . 1 . . . . 82 PHE H . 15934 1 154 . 1 1 82 82 PHE N N 15 122.569 0.3 . 1 . . . . 82 PHE N . 15934 1 155 . 1 1 83 83 ARG H H 1 8.341 0.020 . 1 . . . . 83 ARG H . 15934 1 156 . 1 1 83 83 ARG N N 15 122.915 0.3 . 1 . . . . 83 ARG N . 15934 1 157 . 1 1 84 84 GLN H H 1 8.536 0.020 . 1 . . . . 84 GLN H . 15934 1 158 . 1 1 84 84 GLN N N 15 123.175 0.3 . 1 . . . . 84 GLN N . 15934 1 159 . 1 1 85 85 ILE H H 1 8.032 0.020 . 1 . . . . 85 ILE H . 15934 1 160 . 1 1 85 85 ILE N N 15 127.408 0.3 . 1 . . . . 85 ILE N . 15934 1 stop_ save_