data_6103 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6103 _Entry.Title ; Unexpected structure of the Ca2+-regulatory region from soybean calcium-dependent protein kinase-alpha ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-02-19 _Entry.Accession_date 2004-02-19 _Entry.Last_release_date 2005-03-01 _Entry.Original_release_date 2005-03-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 A. Weljie . M. . 6103 2 H. Vogel . J. . 6103 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6103 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 437 6103 '15N chemical shifts' 80 6103 '13C chemical shifts' 202 6103 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2005-03-01 2004-02-19 original author . 6103 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6104 'CA2+-REGULATORY REGION (CLD)' 6103 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6103 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15155727 _Citation.Full_citation . _Citation.Title 'Unexpected structure of the Ca2+-regulatory region from soybean calcium-dependent protein kinase-alpha' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 279 _Citation.Journal_issue 34 _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 35494 _Citation.Page_last 35502 _Citation.Year 2004 _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 A. Weljie . M. . 6103 1 2 H. Vogel . J. . 6103 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID EF-hand 6103 1 helix-loop-helix 6103 1 calcium-binding 6103 1 'calmodulin superfamily' 6103 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_SK5 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_SK5 _Assembly.Entry_ID 6103 _Assembly.ID 1 _Assembly.Name 'Calcium-dependent protein kinase SK5 (E.C.2.7.1.-)' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number E.C.2.7.1.- _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6103 1 stop_ 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 'Calcium-dependent protein kinase SK5' 1 $SK5 A . . native . . . . . 6103 1 2 'CALCIUM (II) ION 1' 2 $CA B . . native . . . . . 6103 1 3 'CALCIUM (II) ION 2' 2 $CA B . . native . . . . . 6103 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1S6J . . . . . . 6103 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Calcium-dependent protein kinase SK5 (E.C.2.7.1.-)' system 6103 1 'Calcium-dependent protein kinase SK5 (E.C.2.7.1.-)' abbreviation 6103 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SK5 _Entity.Sf_category entity _Entity.Sf_framecode SK5 _Entity.Entry_ID 6103 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Calcium-dependent protein kinase SK5' _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 ; HSSGHIDDDDKHMAERLSEE EIGGLKELFKMIDTDNSGTI TFDELKDGLKRVGSELMESE IKDLMDAADIDKSGTIDYGE FIAATVH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers 87 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2013-11-03 loop_ _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 no PDB 1S6J . "N-Terminal Region Of The Ca2+-Saturated Calcium Regulatory Domain (Cld) From Soybean Calcium-Dependent Protein Kinase- Alpha (C" . . . . . 100.00 87 100.00 100.00 2.32e-52 . . . . 6103 1 no GB AAK38161 . "calcium-dependent protein kinase [Psophocarpus tetragonolobus]" . . . . . 86.21 347 98.67 100.00 1.71e-40 . . . . 6103 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Calcium-dependent protein kinase SK5' common 6103 1 SK5 abbreviation 6103 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 0 HIS . 6103 1 2 1 SER . 6103 1 3 2 SER . 6103 1 4 3 GLY . 6103 1 5 4 HIS . 6103 1 6 5 ILE . 6103 1 7 6 ASP . 6103 1 8 7 ASP . 6103 1 9 8 ASP . 6103 1 10 9 ASP . 6103 1 11 10 LYS . 6103 1 12 11 HIS . 6103 1 13 12 MET . 6103 1 14 13 ALA . 6103 1 15 14 GLU . 6103 1 16 15 ARG . 6103 1 17 16 LEU . 6103 1 18 17 SER . 6103 1 19 18 GLU . 6103 1 20 19 GLU . 6103 1 21 20 GLU . 6103 1 22 21 ILE . 6103 1 23 22 GLY . 6103 1 24 23 GLY . 6103 1 25 24 LEU . 6103 1 26 25 LYS . 6103 1 27 26 GLU . 6103 1 28 27 LEU . 6103 1 29 28 PHE . 6103 1 30 29 LYS . 6103 1 31 30 MET . 6103 1 32 31 ILE . 6103 1 33 32 ASP . 6103 1 34 33 THR . 6103 1 35 34 ASP . 6103 1 36 35 ASN . 6103 1 37 36 SER . 6103 1 38 37 GLY . 6103 1 39 38 THR . 6103 1 40 39 ILE . 6103 1 41 40 THR . 6103 1 42 41 PHE . 6103 1 43 42 ASP . 6103 1 44 43 GLU . 6103 1 45 44 LEU . 6103 1 46 45 LYS . 6103 1 47 46 ASP . 6103 1 48 47 GLY . 6103 1 49 48 LEU . 6103 1 50 49 LYS . 6103 1 51 50 ARG . 6103 1 52 51 VAL . 6103 1 53 52 GLY . 6103 1 54 53 SER . 6103 1 55 54 GLU . 6103 1 56 55 LEU . 6103 1 57 56 MET . 6103 1 58 57 GLU . 6103 1 59 58 SER . 6103 1 60 59 GLU . 6103 1 61 60 ILE . 6103 1 62 61 LYS . 6103 1 63 62 ASP . 6103 1 64 63 LEU . 6103 1 65 64 MET . 6103 1 66 65 ASP . 6103 1 67 66 ALA . 6103 1 68 67 ALA . 6103 1 69 68 ASP . 6103 1 70 69 ILE . 6103 1 71 70 ASP . 6103 1 72 71 LYS . 6103 1 73 72 SER . 6103 1 74 73 GLY . 6103 1 75 74 THR . 6103 1 76 75 ILE . 6103 1 77 76 ASP . 6103 1 78 77 TYR . 6103 1 79 78 GLY . 6103 1 80 79 GLU . 6103 1 81 80 PHE . 6103 1 82 81 ILE . 6103 1 83 82 ALA . 6103 1 84 83 ALA . 6103 1 85 84 THR . 6103 1 86 85 VAL . 6103 1 87 86 HIS . 6103 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 . HIS 1 1 6103 1 . SER 2 2 6103 1 . SER 3 3 6103 1 . GLY 4 4 6103 1 . HIS 5 5 6103 1 . ILE 6 6 6103 1 . ASP 7 7 6103 1 . ASP 8 8 6103 1 . ASP 9 9 6103 1 . ASP 10 10 6103 1 . LYS 11 11 6103 1 . HIS 12 12 6103 1 . MET 13 13 6103 1 . ALA 14 14 6103 1 . GLU 15 15 6103 1 . ARG 16 16 6103 1 . LEU 17 17 6103 1 . SER 18 18 6103 1 . GLU 19 19 6103 1 . GLU 20 20 6103 1 . GLU 21 21 6103 1 . ILE 22 22 6103 1 . GLY 23 23 6103 1 . GLY 24 24 6103 1 . LEU 25 25 6103 1 . LYS 26 26 6103 1 . GLU 27 27 6103 1 . LEU 28 28 6103 1 . PHE 29 29 6103 1 . LYS 30 30 6103 1 . MET 31 31 6103 1 . ILE 32 32 6103 1 . ASP 33 33 6103 1 . THR 34 34 6103 1 . ASP 35 35 6103 1 . ASN 36 36 6103 1 . SER 37 37 6103 1 . GLY 38 38 6103 1 . THR 39 39 6103 1 . ILE 40 40 6103 1 . THR 41 41 6103 1 . PHE 42 42 6103 1 . ASP 43 43 6103 1 . GLU 44 44 6103 1 . LEU 45 45 6103 1 . LYS 46 46 6103 1 . ASP 47 47 6103 1 . GLY 48 48 6103 1 . LEU 49 49 6103 1 . LYS 50 50 6103 1 . ARG 51 51 6103 1 . VAL 52 52 6103 1 . GLY 53 53 6103 1 . SER 54 54 6103 1 . GLU 55 55 6103 1 . LEU 56 56 6103 1 . MET 57 57 6103 1 . GLU 58 58 6103 1 . SER 59 59 6103 1 . GLU 60 60 6103 1 . ILE 61 61 6103 1 . LYS 62 62 6103 1 . ASP 63 63 6103 1 . LEU 64 64 6103 1 . MET 65 65 6103 1 . ASP 66 66 6103 1 . ALA 67 67 6103 1 . ALA 68 68 6103 1 . ASP 69 69 6103 1 . ILE 70 70 6103 1 . ASP 71 71 6103 1 . LYS 72 72 6103 1 . SER 73 73 6103 1 . GLY 74 74 6103 1 . THR 75 75 6103 1 . ILE 76 76 6103 1 . ASP 77 77 6103 1 . TYR 78 78 6103 1 . GLY 79 79 6103 1 . GLU 80 80 6103 1 . PHE 81 81 6103 1 . ILE 82 82 6103 1 . ALA 83 83 6103 1 . ALA 84 84 6103 1 . THR 85 85 6103 1 . VAL 86 86 6103 1 . HIS 87 87 6103 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 6103 _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 . 6103 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 6103 _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 $SK5 . 3847 . . 'Glycine max' soybean . . Eukaryota Viridiplantae Glycine max . . . . . . . . . . . . . . . . . . . . . 6103 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 6103 _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 $SK5 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . PET-19B . . . . . . 6103 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 6103 _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 no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all . _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 . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 11:33:06 2011 ; _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+2] SMILES ACDLabs 10.04 6103 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 6103 CA [Ca++] SMILES CACTVS 3.341 6103 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6103 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 6103 CA InChI=1S/Ca/q+2 InChI InChI 1.03 6103 CA BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 6103 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 6103 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6103 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 . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6103 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6103 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Calcium-dependent protein kinase SK5' [U-15N] . . 1 $SK5 . . 0.5 . . mM . . . . 6103 1 2 NaCl 'natural abundance' . . . . . . 200 . . mM . . . . 6103 1 3 CaCl2 'natural abundance' . . . . . . 10 . . mM . . . . 6103 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 6103 1 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 6103 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6103 _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 6.9 . n/a 6103 1 temperature 303 . K 6103 1 'ionic strength' 210 . mM 6103 1 pressure 1 . atm 6103 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6103 _Software.ID 1 _Software.Name XWINNMR _Software.Version 2.6 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6103 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6103 _Software.ID 2 _Software.Name NMRPipe _Software.Version 2.1 _Software.Details 'Delaglio and Bax' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6103 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 6103 _Software.ID 3 _Software.Name NMRView _Software.Version 5.04 _Software.Details Johnson loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6103 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 6103 _Software.ID 4 _Software.Name CNS _Software.Version 1.1 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6103 4 refinement 6103 4 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 6103 _Software.ID 5 _Software.Name ARIA _Software.Version 1.2 _Software.Details Nilges loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'iterative matrix relaxation' 6103 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6103 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6103 _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 NMR_spectrometer Bruker AVANCE . 500 . . . 6103 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 6103 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 15N-separated NOESY' . 1 $NMR_applied_experiment . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6103 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6103 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 . . 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6103 1 N 15 DSS 'methyl protons' . . . . ppm . . . 0.25 . . . 1 $entry_citation . . 1 $entry_citation 6103 1 C 13 DSS 'methyl protons' . . . . ppm . . . 0.10 . . . 1 $entry_citation . . 1 $entry_citation 6103 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6103 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6103 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 2 2 SER HB3 H 1 3.868 . . 2 . . . A 1 . . . 6103 1 2 . 1 1 2 2 SER HB2 H 1 4.485 . . 2 . . . A 1 . . . 6103 1 3 . 1 1 3 3 SER N N 15 118.127 . . 1 . . . A 2 . . . 6103 1 4 . 1 1 3 3 SER H H 1 8.541 . . 1 . . . A 2 . . . 6103 1 5 . 1 1 3 3 SER CA C 13 58.710 . . 1 . . . A 2 . . . 6103 1 6 . 1 1 3 3 SER HA H 1 4.451 . . 1 . . . A 2 . . . 6103 1 7 . 1 1 3 3 SER HB3 H 1 3.789 . . 2 . . . A 2 . . . 6103 1 8 . 1 1 4 4 GLY N N 15 110.451 . . 1 . . . A 3 . . . 6103 1 9 . 1 1 4 4 GLY H H 1 8.455 . . 1 . . . A 3 . . . 6103 1 10 . 1 1 4 4 GLY CA C 13 45.342 . . 1 . . . A 3 . . . 6103 1 11 . 1 1 5 5 HIS N N 15 118.610 . . 1 . . . A 4 . . . 6103 1 12 . 1 1 5 5 HIS H H 1 8.269 . . 1 . . . A 4 . . . 6103 1 13 . 1 1 5 5 HIS CA C 13 55.654 . . 1 . . . A 4 . . . 6103 1 14 . 1 1 5 5 HIS HA H 1 4.779 . . 1 . . . A 4 . . . 6103 1 15 . 1 1 5 5 HIS HB3 H 1 3.217 . . 2 . . . A 4 . . . 6103 1 16 . 1 1 5 5 HIS HB2 H 1 3.104 . . 2 . . . A 4 . . . 6103 1 17 . 1 1 6 6 ILE N N 15 122.630 . . 1 . . . A 5 . . . 6103 1 18 . 1 1 6 6 ILE H H 1 8.212 . . 1 . . . A 5 . . . 6103 1 19 . 1 1 6 6 ILE CA C 13 61.247 . . 1 . . . A 5 . . . 6103 1 20 . 1 1 6 6 ILE HA H 1 4.126 . . 1 . . . A 5 . . . 6103 1 21 . 1 1 6 6 ILE HB H 1 1.809 . . 1 . . . A 5 . . . 6103 1 22 . 1 1 6 6 ILE HG13 H 1 1.096 . . 1 . . . A 5 . . . 6103 1 23 . 1 1 6 6 ILE HD11 H 1 0.835 . . 1 . . . A 5 . . . 6103 1 24 . 1 1 6 6 ILE HD12 H 1 0.835 . . 1 . . . A 5 . . . 6103 1 25 . 1 1 6 6 ILE HD13 H 1 0.835 . . 1 . . . A 5 . . . 6103 1 26 . 1 1 7 7 ASP N N 15 124.113 . . 1 . . . A 6 . . . 6103 1 27 . 1 1 7 7 ASP H H 1 8.513 . . 1 . . . A 6 . . . 6103 1 28 . 1 1 7 7 ASP CA C 13 54.218 . . 1 . . . A 6 . . . 6103 1 29 . 1 1 7 7 ASP HA H 1 4.603 . . 1 . . . A 6 . . . 6103 1 30 . 1 1 7 7 ASP HB3 H 1 2.710 . . 2 . . . A 6 . . . 6103 1 31 . 1 1 8 8 ASP N N 15 120.992 . . 1 . . . A 7 . . . 6103 1 32 . 1 1 8 8 ASP H H 1 8.284 . . 1 . . . A 7 . . . 6103 1 33 . 1 1 8 8 ASP CA C 13 54.905 . . 1 . . . A 7 . . . 6103 1 34 . 1 1 10 10 ASP N N 15 120.591 . . 1 . . . A 9 . . . 6103 1 35 . 1 1 10 10 ASP H H 1 8.269 . . 1 . . . A 9 . . . 6103 1 36 . 1 1 10 10 ASP HA H 1 4.536 . . 1 . . . A 9 . . . 6103 1 37 . 1 1 10 10 ASP HB3 H 1 2.716 . . 2 . . . A 9 . . . 6103 1 38 . 1 1 11 11 LYS N N 15 120.670 . . 1 . . . A 10 . . . 6103 1 39 . 1 1 11 11 LYS H H 1 8.135 . . 1 . . . A 10 . . . 6103 1 40 . 1 1 11 11 LYS HA H 1 4.167 . . 1 . . . A 10 . . . 6103 1 41 . 1 1 11 11 LYS HB3 H 1 1.756 . . 2 . . . A 10 . . . 6103 1 42 . 1 1 11 11 LYS HG3 H 1 1.370 . . 2 . . . A 10 . . . 6103 1 43 . 1 1 11 11 LYS HD2 H 1 1.663 . . 2 . . . A 10 . . . 6103 1 44 . 1 1 12 12 HIS N N 15 117.768 . . 1 . . . A 11 . . . 6103 1 45 . 1 1 12 12 HIS H H 1 8.325 . . 1 . . . A 11 . . . 6103 1 46 . 1 1 12 12 HIS CA C 13 56.219 . . 1 . . . A 11 . . . 6103 1 47 . 1 1 12 12 HIS HA H 1 4.641 . . 1 . . . A 11 . . . 6103 1 48 . 1 1 12 12 HIS HB3 H 1 3.192 . . 2 . . . A 11 . . . 6103 1 49 . 1 1 12 12 HIS HB2 H 1 3.319 . . 2 . . . A 11 . . . 6103 1 50 . 1 1 13 13 MET N N 15 120.605 . . 1 . . . A 12 . . . 6103 1 51 . 1 1 13 13 MET H H 1 8.238 . . 1 . . . A 12 . . . 6103 1 52 . 1 1 13 13 MET CA C 13 56.713 . . 1 . . . A 12 . . . 6103 1 53 . 1 1 13 13 MET HA H 1 4.316 . . 1 . . . A 12 . . . 6103 1 54 . 1 1 13 13 MET CB C 13 32.855 . . 1 . . . A 12 . . . 6103 1 55 . 1 1 13 13 MET HB3 H 1 2.060 . . 2 . . . A 12 . . . 6103 1 56 . 1 1 13 13 MET HG3 H 1 2.529 . . 2 . . . A 12 . . . 6103 1 57 . 1 1 13 13 MET HG2 H 1 2.593 . . 2 . . . A 12 . . . 6103 1 58 . 1 1 13 13 MET HE1 H 1 2.066 . . 1 . . . A 12 . . . 6103 1 59 . 1 1 13 13 MET HE2 H 1 2.066 . . 1 . . . A 12 . . . 6103 1 60 . 1 1 13 13 MET HE3 H 1 2.066 . . 1 . . . A 12 . . . 6103 1 61 . 1 1 13 13 MET C C 13 176.689 . . 1 . . . A 12 . . . 6103 1 62 . 1 1 14 14 ALA N N 15 123.254 . . 1 . . . A 13 . . . 6103 1 63 . 1 1 14 14 ALA H H 1 8.375 . . 1 . . . A 13 . . . 6103 1 64 . 1 1 14 14 ALA CA C 13 53.561 . . 1 . . . A 13 . . . 6103 1 65 . 1 1 14 14 ALA HA H 1 4.181 . . 1 . . . A 13 . . . 6103 1 66 . 1 1 14 14 ALA CB C 13 18.924 . . 1 . . . A 13 . . . 6103 1 67 . 1 1 14 14 ALA HB1 H 1 1.410 . . 1 . . . A 13 . . . 6103 1 68 . 1 1 14 14 ALA HB2 H 1 1.410 . . 1 . . . A 13 . . . 6103 1 69 . 1 1 14 14 ALA HB3 H 1 1.410 . . 1 . . . A 13 . . . 6103 1 70 . 1 1 14 14 ALA C C 13 178.304 . . 1 . . . A 13 . . . 6103 1 71 . 1 1 15 15 GLU N N 15 118.152 . . 1 . . . A 14 . . . 6103 1 72 . 1 1 15 15 GLU H H 1 8.136 . . 1 . . . A 14 . . . 6103 1 73 . 1 1 15 15 GLU CA C 13 57.180 . . 1 . . . A 14 . . . 6103 1 74 . 1 1 15 15 GLU HA H 1 4.175 . . 1 . . . A 14 . . . 6103 1 75 . 1 1 15 15 GLU CB C 13 30.133 . . 1 . . . A 14 . . . 6103 1 76 . 1 1 15 15 GLU HB3 H 1 2.059 . . 2 . . . A 14 . . . 6103 1 77 . 1 1 15 15 GLU HG3 H 1 2.320 . . 2 . . . A 14 . . . 6103 1 78 . 1 1 15 15 GLU C C 13 176.834 . . 1 . . . A 14 . . . 6103 1 79 . 1 1 16 16 ARG N N 15 120.117 . . 1 . . . A 15 . . . 6103 1 80 . 1 1 16 16 ARG H H 1 8.017 . . 1 . . . A 15 . . . 6103 1 81 . 1 1 16 16 ARG CA C 13 56.340 . . 1 . . . A 15 . . . 6103 1 82 . 1 1 16 16 ARG HA H 1 4.367 . . 1 . . . A 15 . . . 6103 1 83 . 1 1 16 16 ARG CB C 13 30.739 . . 1 . . . A 15 . . . 6103 1 84 . 1 1 16 16 ARG HB3 H 1 1.900 . . 2 . . . A 15 . . . 6103 1 85 . 1 1 16 16 ARG HG3 H 1 1.668 . . 2 . . . A 15 . . . 6103 1 86 . 1 1 16 16 ARG HD2 H 1 1.397 . . 2 . . . A 15 . . . 6103 1 87 . 1 1 16 16 ARG C C 13 176.449 . . 1 . . . A 15 . . . 6103 1 88 . 1 1 17 17 LEU N N 15 121.992 . . 1 . . . A 16 . . . 6103 1 89 . 1 1 17 17 LEU H H 1 8.006 . . 1 . . . A 16 . . . 6103 1 90 . 1 1 17 17 LEU CA C 13 55.178 . . 1 . . . A 16 . . . 6103 1 91 . 1 1 17 17 LEU HA H 1 4.399 . . 1 . . . A 16 . . . 6103 1 92 . 1 1 17 17 LEU CB C 13 42.858 . . 1 . . . A 16 . . . 6103 1 93 . 1 1 17 17 LEU HB3 H 1 1.528 . . 2 . . . A 16 . . . 6103 1 94 . 1 1 17 17 LEU HB2 H 1 1.706 . . 2 . . . A 16 . . . 6103 1 95 . 1 1 17 17 LEU HD11 H 1 0.825 . . 2 . . . A 16 . . . 6103 1 96 . 1 1 17 17 LEU HD12 H 1 0.825 . . 2 . . . A 16 . . . 6103 1 97 . 1 1 17 17 LEU HD13 H 1 0.825 . . 2 . . . A 16 . . . 6103 1 98 . 1 1 17 17 LEU C C 13 177.244 . . 1 . . . A 16 . . . 6103 1 99 . 1 1 18 18 SER N N 15 117.148 . . 1 . . . A 17 . . . 6103 1 100 . 1 1 18 18 SER H H 1 8.571 . . 1 . . . A 17 . . . 6103 1 101 . 1 1 18 18 SER CA C 13 58.201 . . 1 . . . A 17 . . . 6103 1 102 . 1 1 18 18 SER HA H 1 4.458 . . 1 . . . A 17 . . . 6103 1 103 . 1 1 18 18 SER CB C 13 64.671 . . 1 . . . A 17 . . . 6103 1 104 . 1 1 18 18 SER HB3 H 1 4.187 . . 2 . . . A 17 . . . 6103 1 105 . 1 1 18 18 SER HB2 H 1 3.981 . . 2 . . . A 17 . . . 6103 1 106 . 1 1 18 18 SER C C 13 175.099 . . 1 . . . A 17 . . . 6103 1 107 . 1 1 19 19 GLU N N 15 121.868 . . 1 . . . A 18 . . . 6103 1 108 . 1 1 19 19 GLU H H 1 8.732 . . 1 . . . A 18 . . . 6103 1 109 . 1 1 19 19 GLU CA C 13 58.675 . . 1 . . . A 18 . . . 6103 1 110 . 1 1 19 19 GLU HA H 1 4.157 . . 1 . . . A 18 . . . 6103 1 111 . 1 1 19 19 GLU CB C 13 29.721 . . 1 . . . A 18 . . . 6103 1 112 . 1 1 19 19 GLU HB3 H 1 2.054 . . 2 . . . A 18 . . . 6103 1 113 . 1 1 19 19 GLU HG3 H 1 2.343 . . 2 . . . A 18 . . . 6103 1 114 . 1 1 19 19 GLU C C 13 178.353 . . 1 . . . A 18 . . . 6103 1 115 . 1 1 20 20 GLU N N 15 119.467 . . 1 . . . A 19 . . . 6103 1 116 . 1 1 20 20 GLU H H 1 8.515 . . 1 . . . A 19 . . . 6103 1 117 . 1 1 20 20 GLU CA C 13 58.400 . . 1 . . . A 19 . . . 6103 1 118 . 1 1 20 20 GLU HA H 1 4.170 . . 1 . . . A 19 . . . 6103 1 119 . 1 1 20 20 GLU CB C 13 29.271 . . 1 . . . A 19 . . . 6103 1 120 . 1 1 20 20 GLU HB3 H 1 2.059 . . 2 . . . A 19 . . . 6103 1 121 . 1 1 20 20 GLU HG3 H 1 2.322 . . 2 . . . A 19 . . . 6103 1 122 . 1 1 20 20 GLU C C 13 177.919 . . 1 . . . A 19 . . . 6103 1 123 . 1 1 21 21 GLU N N 15 120.430 . . 1 . . . A 20 . . . 6103 1 124 . 1 1 21 21 GLU H H 1 7.999 . . 1 . . . A 20 . . . 6103 1 125 . 1 1 21 21 GLU CA C 13 57.835 . . 1 . . . A 20 . . . 6103 1 126 . 1 1 21 21 GLU HA H 1 4.225 . . 1 . . . A 20 . . . 6103 1 127 . 1 1 21 21 GLU CB C 13 30.479 . . 1 . . . A 20 . . . 6103 1 128 . 1 1 21 21 GLU HB3 H 1 2.005 . . 2 . . . A 20 . . . 6103 1 129 . 1 1 21 21 GLU HG3 H 1 2.325 . . 2 . . . A 20 . . . 6103 1 130 . 1 1 21 21 GLU C C 13 177.871 . . 1 . . . A 20 . . . 6103 1 131 . 1 1 22 22 ILE N N 15 125.703 . . 1 . . . A 21 . . . 6103 1 132 . 1 1 22 22 ILE H H 1 8.021 . . 1 . . . A 21 . . . 6103 1 133 . 1 1 22 22 ILE CA C 13 63.941 . . 1 . . . A 21 . . . 6103 1 134 . 1 1 22 22 ILE CB C 13 38.616 . . 1 . . . A 21 . . . 6103 1 135 . 1 1 22 22 ILE HB H 1 2.034 . . 1 . . . A 21 . . . 6103 1 136 . 1 1 23 23 GLY N N 15 106.398 . . 1 . . . A 22 . . . 6103 1 137 . 1 1 23 23 GLY H H 1 8.239 . . 1 . . . A 22 . . . 6103 1 138 . 1 1 23 23 GLY CA C 13 47.200 . . 1 . . . A 22 . . . 6103 1 139 . 1 1 23 23 GLY HA3 H 1 3.721 . . 2 . . . A 22 . . . 6103 1 140 . 1 1 23 23 GLY HA2 H 1 3.975 . . 2 . . . A 22 . . . 6103 1 141 . 1 1 24 24 GLY CA C 13 46.687 . . 1 . . . A 23 . . . 6103 1 142 . 1 1 24 24 GLY C C 13 175.894 . . 1 . . . A 23 . . . 6103 1 143 . 1 1 25 25 LEU N N 15 120.151 . . 1 . . . A 24 . . . 6103 1 144 . 1 1 25 25 LEU H H 1 8.311 . . 1 . . . A 24 . . . 6103 1 145 . 1 1 25 25 LEU CA C 13 59.206 . . 1 . . . A 24 . . . 6103 1 146 . 1 1 25 25 LEU CB C 13 38.800 . . 1 . . . A 24 . . . 6103 1 147 . 1 1 25 25 LEU C C 13 178.930 . . 1 . . . A 24 . . . 6103 1 148 . 1 1 26 26 LYS N N 15 118.168 . . 1 . . . A 25 . . . 6103 1 149 . 1 1 26 26 LYS H H 1 8.446 . . 1 . . . A 25 . . . 6103 1 150 . 1 1 26 26 LYS CA C 13 57.054 . . 1 . . . A 25 . . . 6103 1 151 . 1 1 26 26 LYS HA H 1 4.124 . . 1 . . . A 25 . . . 6103 1 152 . 1 1 26 26 LYS CB C 13 32.145 . . 1 . . . A 25 . . . 6103 1 153 . 1 1 26 26 LYS HB3 H 1 2.043 . . 2 . . . A 25 . . . 6103 1 154 . 1 1 26 26 LYS C C 13 178.907 . . 1 . . . A 25 . . . 6103 1 155 . 1 1 27 27 GLU N N 15 118.325 . . 1 . . . A 26 . . . 6103 1 156 . 1 1 27 27 GLU H H 1 7.955 . . 1 . . . A 26 . . . 6103 1 157 . 1 1 27 27 GLU CA C 13 59.129 . . 1 . . . A 26 . . . 6103 1 158 . 1 1 27 27 GLU HA H 1 4.078 . . 1 . . . A 26 . . . 6103 1 159 . 1 1 27 27 GLU CB C 13 28.921 . . 1 . . . A 26 . . . 6103 1 160 . 1 1 27 27 GLU HB3 H 1 2.071 . . 2 . . . A 26 . . . 6103 1 161 . 1 1 27 27 GLU HG3 H 1 2.420 . . 2 . . . A 26 . . . 6103 1 162 . 1 1 28 28 LEU N N 15 121.767 . . 1 . . . A 27 . . . 6103 1 163 . 1 1 28 28 LEU H H 1 8.196 . . 1 . . . A 27 . . . 6103 1 164 . 1 1 28 28 LEU CA C 13 58.173 . . 1 . . . A 27 . . . 6103 1 165 . 1 1 28 28 LEU HA H 1 4.149 . . 1 . . . A 27 . . . 6103 1 166 . 1 1 28 28 LEU CB C 13 42.142 . . 1 . . . A 27 . . . 6103 1 167 . 1 1 28 28 LEU HB3 H 1 1.731 . . 2 . . . A 27 . . . 6103 1 168 . 1 1 28 28 LEU HD11 H 1 1.000 . . 2 . . . A 27 . . . 6103 1 169 . 1 1 28 28 LEU HD12 H 1 1.000 . . 2 . . . A 27 . . . 6103 1 170 . 1 1 28 28 LEU HD13 H 1 1.000 . . 2 . . . A 27 . . . 6103 1 171 . 1 1 28 28 LEU HD21 H 1 0.950 . . 2 . . . A 27 . . . 6103 1 172 . 1 1 28 28 LEU HD22 H 1 0.950 . . 2 . . . A 27 . . . 6103 1 173 . 1 1 28 28 LEU HD23 H 1 0.950 . . 2 . . . A 27 . . . 6103 1 174 . 1 1 28 28 LEU C C 13 177.219 . . 1 . . . A 27 . . . 6103 1 175 . 1 1 29 29 PHE N N 15 119.350 . . 1 . . . A 28 . . . 6103 1 176 . 1 1 29 29 PHE H H 1 8.440 . . 1 . . . A 28 . . . 6103 1 177 . 1 1 29 29 PHE CA C 13 62.224 . . 1 . . . A 28 . . . 6103 1 178 . 1 1 29 29 PHE HA H 1 3.106 . . 1 . . . A 28 . . . 6103 1 179 . 1 1 29 29 PHE CB C 13 39.220 . . 1 . . . A 28 . . . 6103 1 180 . 1 1 29 29 PHE HB3 H 1 2.758 . . 2 . . . A 28 . . . 6103 1 181 . 1 1 29 29 PHE HB2 H 1 3.258 . . 2 . . . A 28 . . . 6103 1 182 . 1 1 29 29 PHE HD1 H 1 7.097 . . 3 . . . A 28 . . . 6103 1 183 . 1 1 29 29 PHE HE1 H 1 6.966 . . 3 . . . A 28 . . . 6103 1 184 . 1 1 29 29 PHE HE2 H 1 6.509 . . 3 . . . A 28 . . . 6103 1 185 . 1 1 29 29 PHE C C 13 176.690 . . 1 . . . A 28 . . . 6103 1 186 . 1 1 30 30 LYS N N 15 116.200 . . 1 . . . A 29 . . . 6103 1 187 . 1 1 30 30 LYS H H 1 7.932 . . 1 . . . A 29 . . . 6103 1 188 . 1 1 30 30 LYS CA C 13 59.189 . . 1 . . . A 29 . . . 6103 1 189 . 1 1 30 30 LYS HA H 1 3.902 . . 1 . . . A 29 . . . 6103 1 190 . 1 1 30 30 LYS CB C 13 32.599 . . 1 . . . A 29 . . . 6103 1 191 . 1 1 30 30 LYS HB3 H 1 1.891 . . 2 . . . A 29 . . . 6103 1 192 . 1 1 30 30 LYS HG3 H 1 1.575 . . 2 . . . A 29 . . . 6103 1 193 . 1 1 30 30 LYS HD2 H 1 1.700 . . 2 . . . A 29 . . . 6103 1 194 . 1 1 30 30 LYS HE2 H 1 2.973 . . 2 . . . A 29 . . . 6103 1 195 . 1 1 30 30 LYS C C 13 178.328 . . 1 . . . A 29 . . . 6103 1 196 . 1 1 31 31 MET N N 15 117.164 . . 1 . . . A 30 . . . 6103 1 197 . 1 1 31 31 MET H H 1 7.755 . . 1 . . . A 30 . . . 6103 1 198 . 1 1 31 31 MET CA C 13 58.139 . . 1 . . . A 30 . . . 6103 1 199 . 1 1 31 31 MET HA H 1 3.940 . . 1 . . . A 30 . . . 6103 1 200 . 1 1 31 31 MET CB C 13 32.599 . . 1 . . . A 30 . . . 6103 1 201 . 1 1 31 31 MET HB3 H 1 2.129 . . 2 . . . A 30 . . . 6103 1 202 . 1 1 31 31 MET HB2 H 1 2.308 . . 2 . . . A 30 . . . 6103 1 203 . 1 1 31 31 MET HG2 H 1 2.431 . . 2 . . . A 30 . . . 6103 1 204 . 1 1 31 31 MET HE1 H 1 2.034 . . 1 . . . A 30 . . . 6103 1 205 . 1 1 31 31 MET HE2 H 1 2.034 . . 1 . . . A 30 . . . 6103 1 206 . 1 1 31 31 MET HE3 H 1 2.034 . . 1 . . . A 30 . . . 6103 1 207 . 1 1 31 31 MET C C 13 177.533 . . 1 . . . A 30 . . . 6103 1 208 . 1 1 32 32 ILE N N 15 117.596 . . 1 . . . A 31 . . . 6103 1 209 . 1 1 32 32 ILE H H 1 7.474 . . 1 . . . A 31 . . . 6103 1 210 . 1 1 32 32 ILE CA C 13 63.417 . . 1 . . . A 31 . . . 6103 1 211 . 1 1 32 32 ILE HA H 1 3.602 . . 1 . . . A 31 . . . 6103 1 212 . 1 1 32 32 ILE CB C 13 38.162 . . 1 . . . A 31 . . . 6103 1 213 . 1 1 32 32 ILE HB H 1 1.420 . . 1 . . . A 31 . . . 6103 1 214 . 1 1 32 32 ILE HG13 H 1 1.873 . . 1 . . . A 31 . . . 6103 1 215 . 1 1 32 32 ILE HG12 H 1 0.766 . . 1 . . . A 31 . . . 6103 1 216 . 1 1 32 32 ILE HD11 H 1 0.654 . . 1 . . . A 31 . . . 6103 1 217 . 1 1 32 32 ILE HD12 H 1 0.654 . . 1 . . . A 31 . . . 6103 1 218 . 1 1 32 32 ILE HD13 H 1 0.654 . . 1 . . . A 31 . . . 6103 1 219 . 1 1 32 32 ILE HG21 H 1 0.766 . . 1 . . . A 31 . . . 6103 1 220 . 1 1 32 32 ILE HG22 H 1 0.766 . . 1 . . . A 31 . . . 6103 1 221 . 1 1 32 32 ILE HG23 H 1 0.766 . . 1 . . . A 31 . . . 6103 1 222 . 1 1 32 32 ILE C C 13 176.931 . . 1 . . . A 31 . . . 6103 1 223 . 1 1 33 33 ASP N N 15 120.087 . . 1 . . . A 32 . . . 6103 1 224 . 1 1 33 33 ASP H H 1 7.835 . . 1 . . . A 32 . . . 6103 1 225 . 1 1 33 33 ASP CA C 13 52.794 . . 1 . . . A 32 . . . 6103 1 226 . 1 1 33 33 ASP HA H 1 4.462 . . 1 . . . A 32 . . . 6103 1 227 . 1 1 33 33 ASP CB C 13 38.768 . . 1 . . . A 32 . . . 6103 1 228 . 1 1 33 33 ASP HB3 H 1 2.533 . . 2 . . . A 32 . . . 6103 1 229 . 1 1 33 33 ASP HB2 H 1 1.478 . . 2 . . . A 32 . . . 6103 1 230 . 1 1 33 33 ASP C C 13 177.316 . . 1 . . . A 32 . . . 6103 1 231 . 1 1 34 34 THR N N 15 117.304 . . 1 . . . A 33 . . . 6103 1 232 . 1 1 34 34 THR H H 1 8.091 . . 1 . . . A 33 . . . 6103 1 233 . 1 1 34 34 THR CA C 13 64.684 . . 1 . . . A 33 . . . 6103 1 234 . 1 1 34 34 THR HA H 1 4.298 . . 1 . . . A 33 . . . 6103 1 235 . 1 1 34 34 THR CB C 13 68.912 . . 1 . . . A 33 . . . 6103 1 236 . 1 1 34 34 THR HB H 1 3.988 . . 1 . . . A 33 . . . 6103 1 237 . 1 1 34 34 THR HG21 H 1 1.290 . . 1 . . . A 33 . . . 6103 1 238 . 1 1 34 34 THR HG22 H 1 1.290 . . 1 . . . A 33 . . . 6103 1 239 . 1 1 34 34 THR HG23 H 1 1.290 . . 1 . . . A 33 . . . 6103 1 240 . 1 1 34 34 THR C C 13 175.967 . . 1 . . . A 33 . . . 6103 1 241 . 1 1 35 35 ASP N N 15 117.308 . . 1 . . . A 34 . . . 6103 1 242 . 1 1 35 35 ASP H H 1 7.730 . . 1 . . . A 34 . . . 6103 1 243 . 1 1 35 35 ASP CA C 13 52.419 . . 1 . . . A 34 . . . 6103 1 244 . 1 1 35 35 ASP HA H 1 4.737 . . 1 . . . A 34 . . . 6103 1 245 . 1 1 35 35 ASP CB C 13 39.525 . . 1 . . . A 34 . . . 6103 1 246 . 1 1 35 35 ASP HB3 H 1 3.084 . . 2 . . . A 34 . . . 6103 1 247 . 1 1 35 35 ASP HB2 H 1 2.679 . . 2 . . . A 34 . . . 6103 1 248 . 1 1 35 35 ASP C C 13 176.545 . . 1 . . . A 34 . . . 6103 1 249 . 1 1 36 36 ASN N N 15 115.815 . . 1 . . . A 35 . . . 6103 1 250 . 1 1 36 36 ASN H H 1 8.157 . . 1 . . . A 35 . . . 6103 1 251 . 1 1 36 36 ASN CA C 13 54.538 . . 1 . . . A 35 . . . 6103 1 252 . 1 1 36 36 ASN HA H 1 4.339 . . 1 . . . A 35 . . . 6103 1 253 . 1 1 36 36 ASN CB C 13 37.556 . . 1 . . . A 35 . . . 6103 1 254 . 1 1 36 36 ASN HB3 H 1 3.079 . . 2 . . . A 35 . . . 6103 1 255 . 1 1 36 36 ASN HB2 H 1 2.749 . . 2 . . . A 35 . . . 6103 1 256 . 1 1 36 36 ASN C C 13 175.099 . . 1 . . . A 35 . . . 6103 1 257 . 1 1 37 37 SER N N 15 114.611 . . 1 . . . A 36 . . . 6103 1 258 . 1 1 37 37 SER H H 1 8.608 . . 1 . . . A 36 . . . 6103 1 259 . 1 1 37 37 SER CA C 13 60.140 . . 1 . . . A 36 . . . 6103 1 260 . 1 1 37 37 SER HA H 1 4.260 . . 1 . . . A 36 . . . 6103 1 261 . 1 1 37 37 SER CB C 13 64.822 . . 1 . . . A 36 . . . 6103 1 262 . 1 1 37 37 SER HB3 H 1 3.967 . . 2 . . . A 36 . . . 6103 1 263 . 1 1 37 37 SER C C 13 176.714 . . 1 . . . A 36 . . . 6103 1 264 . 1 1 38 38 GLY N N 15 116.969 . . 1 . . . A 37 . . . 6103 1 265 . 1 1 38 38 GLY H H 1 11.077 . . 1 . . . A 37 . . . 6103 1 266 . 1 1 38 38 GLY CA C 13 45.579 . . 1 . . . A 37 . . . 6103 1 267 . 1 1 38 38 GLY HA3 H 1 4.412 . . 2 . . . A 37 . . . 6103 1 268 . 1 1 38 38 GLY HA2 H 1 3.697 . . 2 . . . A 37 . . . 6103 1 269 . 1 1 38 38 GLY C C 13 173.026 . . 1 . . . A 37 . . . 6103 1 270 . 1 1 39 39 THR N N 15 107.714 . . 1 . . . A 38 . . . 6103 1 271 . 1 1 39 39 THR H H 1 7.738 . . 1 . . . A 38 . . . 6103 1 272 . 1 1 39 39 THR CA C 13 58.214 . . 1 . . . A 38 . . . 6103 1 273 . 1 1 39 39 THR HA H 1 5.366 . . 1 . . . A 38 . . . 6103 1 274 . 1 1 39 39 THR CB C 13 73.002 . . 1 . . . A 38 . . . 6103 1 275 . 1 1 39 39 THR HB H 1 3.815 . . 1 . . . A 38 . . . 6103 1 276 . 1 1 39 39 THR HG21 H 1 1.160 . . 1 . . . A 38 . . . 6103 1 277 . 1 1 39 39 THR HG22 H 1 1.160 . . 1 . . . A 38 . . . 6103 1 278 . 1 1 39 39 THR HG23 H 1 1.160 . . 1 . . . A 38 . . . 6103 1 279 . 1 1 39 39 THR C C 13 172.930 . . 1 . . . A 38 . . . 6103 1 280 . 1 1 40 40 ILE N N 15 105.899 . . 1 . . . A 39 . . . 6103 1 281 . 1 1 40 40 ILE H H 1 9.712 . . 1 . . . A 39 . . . 6103 1 282 . 1 1 40 40 ILE CA C 13 60.012 . . 1 . . . A 39 . . . 6103 1 283 . 1 1 40 40 ILE HA H 1 4.990 . . 1 . . . A 39 . . . 6103 1 284 . 1 1 40 40 ILE CB C 13 40.628 . . 1 . . . A 39 . . . 6103 1 285 . 1 1 40 40 ILE HB H 1 1.728 . . 1 . . . A 39 . . . 6103 1 286 . 1 1 40 40 ILE HG13 H 1 0.317 . . 1 . . . A 39 . . . 6103 1 287 . 1 1 40 40 ILE HG12 H 1 0.944 . . 1 . . . A 39 . . . 6103 1 288 . 1 1 40 40 ILE HD11 H 1 0.098 . . 1 . . . A 39 . . . 6103 1 289 . 1 1 40 40 ILE HD12 H 1 0.098 . . 1 . . . A 39 . . . 6103 1 290 . 1 1 40 40 ILE HD13 H 1 0.098 . . 1 . . . A 39 . . . 6103 1 291 . 1 1 40 40 ILE HG21 H 1 0.829 . . 1 . . . A 39 . . . 6103 1 292 . 1 1 40 40 ILE HG22 H 1 0.829 . . 1 . . . A 39 . . . 6103 1 293 . 1 1 40 40 ILE HG23 H 1 0.829 . . 1 . . . A 39 . . . 6103 1 294 . 1 1 40 40 ILE C C 13 176.593 . . 1 . . . A 39 . . . 6103 1 295 . 1 1 41 41 THR N N 15 119.007 . . 1 . . . A 40 . . . 6103 1 296 . 1 1 41 41 THR H H 1 8.724 . . 1 . . . A 40 . . . 6103 1 297 . 1 1 41 41 THR CA C 13 60.056 . . 1 . . . A 40 . . . 6103 1 298 . 1 1 41 41 THR HA H 1 4.873 . . 1 . . . A 40 . . . 6103 1 299 . 1 1 41 41 THR CB C 13 71.033 . . 1 . . . A 40 . . . 6103 1 300 . 1 1 41 41 THR HB H 1 4.648 . . 1 . . . A 40 . . . 6103 1 301 . 1 1 41 41 THR HG21 H 1 1.261 . . 1 . . . A 40 . . . 6103 1 302 . 1 1 41 41 THR HG22 H 1 1.261 . . 1 . . . A 40 . . . 6103 1 303 . 1 1 41 41 THR HG23 H 1 1.261 . . 1 . . . A 40 . . . 6103 1 304 . 1 1 41 41 THR C C 13 174.689 . . 1 . . . A 40 . . . 6103 1 305 . 1 1 42 42 PHE N N 15 122.033 . . 1 . . . A 41 . . . 6103 1 306 . 1 1 42 42 PHE H H 1 9.468 . . 1 . . . A 41 . . . 6103 1 307 . 1 1 42 42 PHE CA C 13 61.893 . . 1 . . . A 41 . . . 6103 1 308 . 1 1 42 42 PHE HA H 1 4.450 . . 1 . . . A 41 . . . 6103 1 309 . 1 1 42 42 PHE CB C 13 38.768 . . 1 . . . A 41 . . . 6103 1 310 . 1 1 42 42 PHE HB3 H 1 3.069 . . 2 . . . A 41 . . . 6103 1 311 . 1 1 42 42 PHE HB2 H 1 3.393 . . 2 . . . A 41 . . . 6103 1 312 . 1 1 42 42 PHE HD1 H 1 7.315 . . 3 . . . A 41 . . . 6103 1 313 . 1 1 42 42 PHE HE1 H 1 7.229 . . 3 . . . A 41 . . . 6103 1 314 . 1 1 42 42 PHE HZ H 1 7.229 . . 1 . . . A 41 . . . 6103 1 315 . 1 1 42 42 PHE HE2 H 1 7.385 . . 3 . . . A 41 . . . 6103 1 316 . 1 1 42 42 PHE C C 13 176.762 . . 1 . . . A 41 . . . 6103 1 317 . 1 1 43 43 ASP N N 15 116.547 . . 1 . . . A 42 . . . 6103 1 318 . 1 1 43 43 ASP H H 1 8.403 . . 1 . . . A 42 . . . 6103 1 319 . 1 1 43 43 ASP CA C 13 57.809 . . 1 . . . A 42 . . . 6103 1 320 . 1 1 43 43 ASP HA H 1 4.091 . . 1 . . . A 42 . . . 6103 1 321 . 1 1 43 43 ASP CB C 13 40.282 . . 1 . . . A 42 . . . 6103 1 322 . 1 1 43 43 ASP HB3 H 1 2.481 . . 2 . . . A 42 . . . 6103 1 323 . 1 1 43 43 ASP HB2 H 1 2.622 . . 2 . . . A 42 . . . 6103 1 324 . 1 1 43 43 ASP C C 13 178.594 . . 1 . . . A 42 . . . 6103 1 325 . 1 1 44 44 GLU N N 15 118.145 . . 1 . . . A 43 . . . 6103 1 326 . 1 1 44 44 GLU H H 1 7.602 . . 1 . . . A 43 . . . 6103 1 327 . 1 1 44 44 GLU CA C 13 59.054 . . 1 . . . A 43 . . . 6103 1 328 . 1 1 44 44 GLU HA H 1 4.068 . . 1 . . . A 43 . . . 6103 1 329 . 1 1 44 44 GLU CB C 13 30.024 . . 1 . . . A 43 . . . 6103 1 330 . 1 1 44 44 GLU HB3 H 1 2.096 . . 2 . . . A 43 . . . 6103 1 331 . 1 1 44 44 GLU HB2 H 1 2.356 . . 2 . . . A 43 . . . 6103 1 332 . 1 1 44 44 GLU HG3 H 1 2.366 . . 2 . . . A 43 . . . 6103 1 333 . 1 1 44 44 GLU HG2 H 1 2.505 . . 2 . . . A 43 . . . 6103 1 334 . 1 1 44 44 GLU C C 13 180.349 . . 1 . . . A 43 . . . 6103 1 335 . 1 1 45 45 LEU N N 15 123.231 . . 1 . . . A 44 . . . 6103 1 336 . 1 1 45 45 LEU H H 1 8.610 . . 1 . . . A 44 . . . 6103 1 337 . 1 1 45 45 LEU CA C 13 58.285 . . 1 . . . A 44 . . . 6103 1 338 . 1 1 45 45 LEU HA H 1 3.855 . . 1 . . . A 44 . . . 6103 1 339 . 1 1 45 45 LEU CB C 13 41.797 . . 1 . . . A 44 . . . 6103 1 340 . 1 1 45 45 LEU HB3 H 1 1.971 . . 2 . . . A 44 . . . 6103 1 341 . 1 1 45 45 LEU HB2 H 1 1.415 . . 2 . . . A 44 . . . 6103 1 342 . 1 1 45 45 LEU HG H 1 1.502 . . 1 . . . A 44 . . . 6103 1 343 . 1 1 45 45 LEU HD11 H 1 0.901 . . 2 . . . A 44 . . . 6103 1 344 . 1 1 45 45 LEU HD12 H 1 0.901 . . 2 . . . A 44 . . . 6103 1 345 . 1 1 45 45 LEU HD13 H 1 0.901 . . 2 . . . A 44 . . . 6103 1 346 . 1 1 45 45 LEU HD21 H 1 0.797 . . 2 . . . A 44 . . . 6103 1 347 . 1 1 45 45 LEU HD22 H 1 0.797 . . 2 . . . A 44 . . . 6103 1 348 . 1 1 45 45 LEU HD23 H 1 0.797 . . 2 . . . A 44 . . . 6103 1 349 . 1 1 45 45 LEU C C 13 177.533 . . 1 . . . A 44 . . . 6103 1 350 . 1 1 46 46 LYS N N 15 117.684 . . 1 . . . A 45 . . . 6103 1 351 . 1 1 46 46 LYS H H 1 8.387 . . 1 . . . A 45 . . . 6103 1 352 . 1 1 46 46 LYS CA C 13 60.294 . . 1 . . . A 45 . . . 6103 1 353 . 1 1 46 46 LYS HA H 1 3.781 . . 1 . . . A 45 . . . 6103 1 354 . 1 1 46 46 LYS CB C 13 32.102 . . 1 . . . A 45 . . . 6103 1 355 . 1 1 46 46 LYS HB3 H 1 1.414 . . 2 . . . A 45 . . . 6103 1 356 . 1 1 46 46 LYS HG3 H 1 1.164 . . 2 . . . A 45 . . . 6103 1 357 . 1 1 46 46 LYS HD2 H 1 1.516 . . 2 . . . A 45 . . . 6103 1 358 . 1 1 46 46 LYS C C 13 178.859 . . 1 . . . A 45 . . . 6103 1 359 . 1 1 47 47 ASP N N 15 119.091 . . 1 . . . A 46 . . . 6103 1 360 . 1 1 47 47 ASP H H 1 8.124 . . 1 . . . A 46 . . . 6103 1 361 . 1 1 47 47 ASP CA C 13 57.290 . . 1 . . . A 46 . . . 6103 1 362 . 1 1 47 47 ASP HA H 1 4.374 . . 1 . . . A 46 . . . 6103 1 363 . 1 1 47 47 ASP CB C 13 40.737 . . 1 . . . A 46 . . . 6103 1 364 . 1 1 47 47 ASP HB3 H 1 2.567 . . 2 . . . A 46 . . . 6103 1 365 . 1 1 47 47 ASP HB2 H 1 2.679 . . 2 . . . A 46 . . . 6103 1 366 . 1 1 47 47 ASP C C 13 179.172 . . 1 . . . A 46 . . . 6103 1 367 . 1 1 48 48 GLY N N 15 109.064 . . 1 . . . A 47 . . . 6103 1 368 . 1 1 48 48 GLY H H 1 8.787 . . 1 . . . A 47 . . . 6103 1 369 . 1 1 48 48 GLY CA C 13 47.247 . . 1 . . . A 47 . . . 6103 1 370 . 1 1 48 48 GLY HA3 H 1 3.864 . . 2 . . . A 47 . . . 6103 1 371 . 1 1 48 48 GLY HA2 H 1 3.583 . . 2 . . . A 47 . . . 6103 1 372 . 1 1 48 48 GLY C C 13 174.954 . . 1 . . . A 47 . . . 6103 1 373 . 1 1 49 49 LEU N N 15 120.047 . . 1 . . . A 48 . . . 6103 1 374 . 1 1 49 49 LEU H H 1 8.216 . . 1 . . . A 48 . . . 6103 1 375 . 1 1 49 49 LEU CA C 13 57.450 . . 1 . . . A 48 . . . 6103 1 376 . 1 1 49 49 LEU HA H 1 4.333 . . 1 . . . A 48 . . . 6103 1 377 . 1 1 49 49 LEU CB C 13 39.525 . . 1 . . . A 48 . . . 6103 1 378 . 1 1 49 49 LEU HB3 H 1 1.886 . . 2 . . . A 48 . . . 6103 1 379 . 1 1 49 49 LEU HB2 H 1 1.439 . . 2 . . . A 48 . . . 6103 1 380 . 1 1 49 49 LEU HD11 H 1 0.778 . . 2 . . . A 48 . . . 6103 1 381 . 1 1 49 49 LEU HD12 H 1 0.778 . . 2 . . . A 48 . . . 6103 1 382 . 1 1 49 49 LEU HD13 H 1 0.778 . . 2 . . . A 48 . . . 6103 1 383 . 1 1 49 49 LEU C C 13 179.076 . . 1 . . . A 48 . . . 6103 1 384 . 1 1 50 50 LYS N N 15 119.653 . . 1 . . . A 49 . . . 6103 1 385 . 1 1 50 50 LYS H H 1 7.579 . . 1 . . . A 49 . . . 6103 1 386 . 1 1 50 50 LYS CA C 13 59.278 . . 1 . . . A 49 . . . 6103 1 387 . 1 1 50 50 LYS HA H 1 4.148 . . 1 . . . A 49 . . . 6103 1 388 . 1 1 50 50 LYS CB C 13 31.799 . . 1 . . . A 49 . . . 6103 1 389 . 1 1 50 50 LYS HB3 H 1 1.993 . . 2 . . . A 49 . . . 6103 1 390 . 1 1 50 50 LYS HG3 H 1 1.445 . . 2 . . . A 49 . . . 6103 1 391 . 1 1 50 50 LYS HD2 H 1 1.755 . . 2 . . . A 49 . . . 6103 1 392 . 1 1 50 50 LYS C C 13 180.471 . . 1 . . . A 49 . . . 6103 1 393 . 1 1 51 51 ARG N N 15 120.445 . . 1 . . . A 50 . . . 6103 1 394 . 1 1 51 51 ARG H H 1 7.918 . . 1 . . . A 50 . . . 6103 1 395 . 1 1 51 51 ARG CA C 13 59.494 . . 1 . . . A 50 . . . 6103 1 396 . 1 1 51 51 ARG HA H 1 4.098 . . 1 . . . A 50 . . . 6103 1 397 . 1 1 51 51 ARG CB C 13 30.285 . . 1 . . . A 50 . . . 6103 1 398 . 1 1 51 51 ARG HB3 H 1 2.021 . . 2 . . . A 50 . . . 6103 1 399 . 1 1 51 51 ARG HB2 H 1 1.835 . . 2 . . . A 50 . . . 6103 1 400 . 1 1 51 51 ARG HG3 H 1 1.645 . . 2 . . . A 50 . . . 6103 1 401 . 1 1 51 51 ARG HD3 H 1 3.324 . . 2 . . . A 50 . . . 6103 1 402 . 1 1 51 51 ARG HD2 H 1 3.174 . . 2 . . . A 50 . . . 6103 1 403 . 1 1 51 51 ARG C C 13 178.088 . . 1 . . . A 50 . . . 6103 1 404 . 1 1 52 52 VAL N N 15 108.758 . . 1 . . . A 51 . . . 6103 1 405 . 1 1 52 52 VAL H H 1 7.348 . . 1 . . . A 51 . . . 6103 1 406 . 1 1 52 52 VAL CA C 13 61.075 . . 1 . . . A 51 . . . 6103 1 407 . 1 1 52 52 VAL HA H 1 4.312 . . 1 . . . A 51 . . . 6103 1 408 . 1 1 52 52 VAL HB H 1 2.031 . . 1 . . . A 51 . . . 6103 1 409 . 1 1 52 52 VAL HG21 H 1 0.958 . . 2 . . . A 51 . . . 6103 1 410 . 1 1 52 52 VAL HG22 H 1 0.958 . . 2 . . . A 51 . . . 6103 1 411 . 1 1 52 52 VAL HG23 H 1 0.958 . . 2 . . . A 51 . . . 6103 1 412 . 1 1 52 52 VAL HG11 H 1 0.783 . . 2 . . . A 51 . . . 6103 1 413 . 1 1 52 52 VAL HG12 H 1 0.783 . . 2 . . . A 51 . . . 6103 1 414 . 1 1 52 52 VAL HG13 H 1 0.783 . . 2 . . . A 51 . . . 6103 1 415 . 1 1 52 52 VAL C C 13 175.653 . . 1 . . . A 51 . . . 6103 1 416 . 1 1 53 53 GLY N N 15 108.177 . . 1 . . . A 52 . . . 6103 1 417 . 1 1 53 53 GLY H H 1 7.696 . . 1 . . . A 52 . . . 6103 1 418 . 1 1 53 53 GLY CA C 13 46.032 . . 1 . . . A 52 . . . 6103 1 419 . 1 1 53 53 GLY HA3 H 1 4.118 . . 2 . . . A 52 . . . 6103 1 420 . 1 1 53 53 GLY HA2 H 1 3.818 . . 2 . . . A 52 . . . 6103 1 421 . 1 1 53 53 GLY C C 13 175.122 . . 1 . . . A 52 . . . 6103 1 422 . 1 1 54 54 SER N N 15 113.382 . . 1 . . . A 53 . . . 6103 1 423 . 1 1 54 54 SER H H 1 7.975 . . 1 . . . A 53 . . . 6103 1 424 . 1 1 54 54 SER CA C 13 59.143 . . 1 . . . A 53 . . . 6103 1 425 . 1 1 54 54 SER HA H 1 4.192 . . 1 . . . A 53 . . . 6103 1 426 . 1 1 54 54 SER CB C 13 64.822 . . 1 . . . A 53 . . . 6103 1 427 . 1 1 54 54 SER HB3 H 1 3.540 . . 2 . . . A 53 . . . 6103 1 428 . 1 1 54 54 SER HB2 H 1 3.759 . . 2 . . . A 53 . . . 6103 1 429 . 1 1 54 54 SER C C 13 176.256 . . 1 . . . A 53 . . . 6103 1 430 . 1 1 55 55 GLU N N 15 126.749 . . 1 . . . A 54 . . . 6103 1 431 . 1 1 55 55 GLU H H 1 9.073 . . 1 . . . A 54 . . . 6103 1 432 . 1 1 55 55 GLU CA C 13 55.939 . . 1 . . . A 54 . . . 6103 1 433 . 1 1 55 55 GLU HA H 1 4.392 . . 1 . . . A 54 . . . 6103 1 434 . 1 1 55 55 GLU CB C 13 29.527 . . 1 . . . A 54 . . . 6103 1 435 . 1 1 55 55 GLU HB3 H 1 2.274 . . 2 . . . A 54 . . . 6103 1 436 . 1 1 55 55 GLU HB2 H 1 1.847 . . 2 . . . A 54 . . . 6103 1 437 . 1 1 55 55 GLU HG3 H 1 2.315 . . 2 . . . A 54 . . . 6103 1 438 . 1 1 55 55 GLU HG2 H 1 2.280 . . 2 . . . A 54 . . . 6103 1 439 . 1 1 55 55 GLU C C 13 176.593 . . 1 . . . A 54 . . . 6103 1 440 . 1 1 56 56 LEU N N 15 122.010 . . 1 . . . A 55 . . . 6103 1 441 . 1 1 56 56 LEU H H 1 7.929 . . 1 . . . A 55 . . . 6103 1 442 . 1 1 56 56 LEU CA C 13 55.996 . . 1 . . . A 55 . . . 6103 1 443 . 1 1 56 56 LEU HA H 1 4.246 . . 1 . . . A 55 . . . 6103 1 444 . 1 1 56 56 LEU CB C 13 42.445 . . 1 . . . A 55 . . . 6103 1 445 . 1 1 56 56 LEU HB3 H 1 1.538 . . 2 . . . A 55 . . . 6103 1 446 . 1 1 56 56 LEU HB2 H 1 1.338 . . 2 . . . A 55 . . . 6103 1 447 . 1 1 56 56 LEU HG H 1 1.659 . . 1 . . . A 55 . . . 6103 1 448 . 1 1 56 56 LEU HD11 H 1 0.783 . . 2 . . . A 55 . . . 6103 1 449 . 1 1 56 56 LEU HD12 H 1 0.783 . . 2 . . . A 55 . . . 6103 1 450 . 1 1 56 56 LEU HD13 H 1 0.783 . . 2 . . . A 55 . . . 6103 1 451 . 1 1 56 56 LEU C C 13 177.533 . . 1 . . . A 55 . . . 6103 1 452 . 1 1 57 57 MET N N 15 121.152 . . 1 . . . A 56 . . . 6103 1 453 . 1 1 57 57 MET H H 1 9.312 . . 1 . . . A 56 . . . 6103 1 454 . 1 1 57 57 MET CA C 13 54.664 . . 1 . . . A 56 . . . 6103 1 455 . 1 1 57 57 MET HA H 1 4.586 . . 1 . . . A 56 . . . 6103 1 456 . 1 1 57 57 MET CB C 13 34.526 . . 1 . . . A 56 . . . 6103 1 457 . 1 1 57 57 MET HB3 H 1 2.356 . . 2 . . . A 56 . . . 6103 1 458 . 1 1 57 57 MET HG3 H 1 2.825 . . 2 . . . A 56 . . . 6103 1 459 . 1 1 57 57 MET HG2 H 1 2.690 . . 2 . . . A 56 . . . 6103 1 460 . 1 1 57 57 MET HE1 H 1 2.081 . . 1 . . . A 56 . . . 6103 1 461 . 1 1 57 57 MET HE2 H 1 2.081 . . 1 . . . A 56 . . . 6103 1 462 . 1 1 57 57 MET HE3 H 1 2.081 . . 1 . . . A 56 . . . 6103 1 463 . 1 1 57 57 MET C C 13 177.919 . . 1 . . . A 56 . . . 6103 1 464 . 1 1 58 58 GLU N N 15 123.235 . . 1 . . . A 57 . . . 6103 1 465 . 1 1 58 58 GLU H H 1 9.093 . . 1 . . . A 57 . . . 6103 1 466 . 1 1 58 58 GLU CA C 13 61.778 . . 1 . . . A 57 . . . 6103 1 467 . 1 1 58 58 GLU HA H 1 3.873 . . 1 . . . A 57 . . . 6103 1 468 . 1 1 58 58 GLU CB C 13 29.376 . . 1 . . . A 57 . . . 6103 1 469 . 1 1 58 58 GLU HB3 H 1 2.198 . . 2 . . . A 57 . . . 6103 1 470 . 1 1 58 58 GLU HB2 H 1 2.160 . . 2 . . . A 57 . . . 6103 1 471 . 1 1 58 58 GLU HG3 H 1 2.398 . . 2 . . . A 57 . . . 6103 1 472 . 1 1 58 58 GLU C C 13 178.786 . . 1 . . . A 57 . . . 6103 1 473 . 1 1 59 59 SER N N 15 112.803 . . 1 . . . A 58 . . . 6103 1 474 . 1 1 59 59 SER H H 1 8.770 . . 1 . . . A 58 . . . 6103 1 475 . 1 1 59 59 SER CA C 13 61.475 . . 1 . . . A 58 . . . 6103 1 476 . 1 1 59 59 SER HA H 1 4.157 . . 1 . . . A 58 . . . 6103 1 477 . 1 1 59 59 SER HB3 H 1 3.966 . . 2 . . . A 58 . . . 6103 1 478 . 1 1 59 59 SER HB2 H 1 3.933 . . 2 . . . A 58 . . . 6103 1 479 . 1 1 59 59 SER C C 13 176.690 . . 1 . . . A 58 . . . 6103 1 480 . 1 1 60 60 GLU N N 15 122.113 . . 1 . . . A 59 . . . 6103 1 481 . 1 1 60 60 GLU H H 1 7.051 . . 1 . . . A 59 . . . 6103 1 482 . 1 1 60 60 GLU CA C 13 58.529 . . 1 . . . A 59 . . . 6103 1 483 . 1 1 60 60 GLU HA H 1 4.292 . . 1 . . . A 59 . . . 6103 1 484 . 1 1 60 60 GLU CB C 13 30.781 . . 1 . . . A 59 . . . 6103 1 485 . 1 1 60 60 GLU HB3 H 1 2.040 . . 2 . . . A 59 . . . 6103 1 486 . 1 1 60 60 GLU HB2 H 1 2.546 . . 2 . . . A 59 . . . 6103 1 487 . 1 1 60 60 GLU HG3 H 1 2.290 . . 2 . . . A 59 . . . 6103 1 488 . 1 1 60 60 GLU C C 13 179.548 . . 1 . . . A 59 . . . 6103 1 489 . 1 1 61 61 ILE N N 15 122.920 . . 1 . . . A 60 . . . 6103 1 490 . 1 1 61 61 ILE H H 1 8.213 . . 1 . . . A 60 . . . 6103 1 491 . 1 1 61 61 ILE CA C 13 65.806 . . 1 . . . A 60 . . . 6103 1 492 . 1 1 61 61 ILE HA H 1 3.563 . . 1 . . . A 60 . . . 6103 1 493 . 1 1 61 61 ILE CB C 13 37.598 . . 1 . . . A 60 . . . 6103 1 494 . 1 1 61 61 ILE HB H 1 2.052 . . 1 . . . A 60 . . . 6103 1 495 . 1 1 61 61 ILE HG13 H 1 1.816 . . 1 . . . A 60 . . . 6103 1 496 . 1 1 61 61 ILE HG12 H 1 0.732 . . 1 . . . A 60 . . . 6103 1 497 . 1 1 61 61 ILE HD11 H 1 0.671 . . 1 . . . A 60 . . . 6103 1 498 . 1 1 61 61 ILE HD12 H 1 0.671 . . 1 . . . A 60 . . . 6103 1 499 . 1 1 61 61 ILE HD13 H 1 0.671 . . 1 . . . A 60 . . . 6103 1 500 . 1 1 61 61 ILE HG21 H 1 0.771 . . 1 . . . A 60 . . . 6103 1 501 . 1 1 61 61 ILE HG22 H 1 0.771 . . 1 . . . A 60 . . . 6103 1 502 . 1 1 61 61 ILE HG23 H 1 0.771 . . 1 . . . A 60 . . . 6103 1 503 . 1 1 61 61 ILE C C 13 177.750 . . 1 . . . A 60 . . . 6103 1 504 . 1 1 62 62 LYS N N 15 121.798 . . 1 . . . A 61 . . . 6103 1 505 . 1 1 62 62 LYS H H 1 8.447 . . 1 . . . A 61 . . . 6103 1 506 . 1 1 62 62 LYS CA C 13 59.885 . . 1 . . . A 61 . . . 6103 1 507 . 1 1 62 62 LYS HA H 1 3.969 . . 1 . . . A 61 . . . 6103 1 508 . 1 1 62 62 LYS CB C 13 31.648 . . 1 . . . A 61 . . . 6103 1 509 . 1 1 62 62 LYS HB3 H 1 2.036 . . 2 . . . A 61 . . . 6103 1 510 . 1 1 62 62 LYS HB2 H 1 1.864 . . 2 . . . A 61 . . . 6103 1 511 . 1 1 62 62 LYS HG3 H 1 1.340 . . 2 . . . A 61 . . . 6103 1 512 . 1 1 62 62 LYS HG2 H 1 1.400 . . 2 . . . A 61 . . . 6103 1 513 . 1 1 62 62 LYS HD3 H 1 1.564 . . 2 . . . A 61 . . . 6103 1 514 . 1 1 62 62 LYS HD2 H 1 1.340 . . 2 . . . A 61 . . . 6103 1 515 . 1 1 62 62 LYS HE2 H 1 2.803 . . 2 . . . A 61 . . . 6103 1 516 . 1 1 62 62 LYS C C 13 178.184 . . 1 . . . A 61 . . . 6103 1 517 . 1 1 63 63 ASP N N 15 118.688 . . 1 . . . A 62 . . . 6103 1 518 . 1 1 63 63 ASP H H 1 7.828 . . 1 . . . A 62 . . . 6103 1 519 . 1 1 63 63 ASP CA C 13 57.595 . . 1 . . . A 62 . . . 6103 1 520 . 1 1 63 63 ASP HA H 1 4.386 . . 1 . . . A 62 . . . 6103 1 521 . 1 1 63 63 ASP CB C 13 40.282 . . 1 . . . A 62 . . . 6103 1 522 . 1 1 63 63 ASP HB3 H 1 2.832 . . 2 . . . A 62 . . . 6103 1 523 . 1 1 63 63 ASP HB2 H 1 2.694 . . 2 . . . A 62 . . . 6103 1 524 . 1 1 63 63 ASP C C 13 178.883 . . 1 . . . A 62 . . . 6103 1 525 . 1 1 64 64 LEU N N 15 122.604 . . 1 . . . A 63 . . . 6103 1 526 . 1 1 64 64 LEU H H 1 7.808 . . 1 . . . A 63 . . . 6103 1 527 . 1 1 64 64 LEU CA C 13 58.276 . . 1 . . . A 63 . . . 6103 1 528 . 1 1 64 64 LEU HA H 1 4.105 . . 1 . . . A 63 . . . 6103 1 529 . 1 1 64 64 LEU CB C 13 41.949 . . 1 . . . A 63 . . . 6103 1 530 . 1 1 64 64 LEU HB3 H 1 1.697 . . 2 . . . A 63 . . . 6103 1 531 . 1 1 64 64 LEU HD21 H 1 0.806 . . 2 . . . A 63 . . . 6103 1 532 . 1 1 64 64 LEU HD22 H 1 0.806 . . 2 . . . A 63 . . . 6103 1 533 . 1 1 64 64 LEU HD23 H 1 0.806 . . 2 . . . A 63 . . . 6103 1 534 . 1 1 64 64 LEU C C 13 177.774 . . 1 . . . A 63 . . . 6103 1 535 . 1 1 65 65 MET N N 15 119.459 . . 1 . . . A 64 . . . 6103 1 536 . 1 1 65 65 MET H H 1 8.348 . . 1 . . . A 64 . . . 6103 1 537 . 1 1 65 65 MET CA C 13 58.774 . . 1 . . . A 64 . . . 6103 1 538 . 1 1 65 65 MET HA H 1 4.027 . . 1 . . . A 64 . . . 6103 1 539 . 1 1 65 65 MET CB C 13 31.648 . . 1 . . . A 64 . . . 6103 1 540 . 1 1 65 65 MET HB3 H 1 1.942 . . 2 . . . A 64 . . . 6103 1 541 . 1 1 65 65 MET HB2 H 1 2.465 . . 2 . . . A 64 . . . 6103 1 542 . 1 1 65 65 MET HG3 H 1 2.808 . . 2 . . . A 64 . . . 6103 1 543 . 1 1 65 65 MET HG2 H 1 2.510 . . 2 . . . A 64 . . . 6103 1 544 . 1 1 65 65 MET HE1 H 1 2.040 . . 1 . . . A 64 . . . 6103 1 545 . 1 1 65 65 MET HE2 H 1 2.040 . . 1 . . . A 64 . . . 6103 1 546 . 1 1 65 65 MET HE3 H 1 2.040 . . 1 . . . A 64 . . . 6103 1 547 . 1 1 65 65 MET C C 13 177.316 . . 1 . . . A 64 . . . 6103 1 548 . 1 1 66 66 ASP N N 15 116.896 . . 1 . . . A 65 . . . 6103 1 549 . 1 1 66 66 ASP H H 1 8.376 . . 1 . . . A 65 . . . 6103 1 550 . 1 1 66 66 ASP CA C 13 57.000 . . 1 . . . A 65 . . . 6103 1 551 . 1 1 66 66 ASP HA H 1 4.329 . . 1 . . . A 65 . . . 6103 1 552 . 1 1 66 66 ASP CB C 13 40.585 . . 1 . . . A 65 . . . 6103 1 553 . 1 1 66 66 ASP HB3 H 1 2.730 . . 2 . . . A 65 . . . 6103 1 554 . 1 1 66 66 ASP HB2 H 1 2.640 . . 2 . . . A 65 . . . 6103 1 555 . 1 1 66 66 ASP C C 13 178.594 . . 1 . . . A 65 . . . 6103 1 556 . 1 1 67 67 ALA N N 15 119.869 . . 1 . . . A 66 . . . 6103 1 557 . 1 1 67 67 ALA H H 1 7.887 . . 1 . . . A 66 . . . 6103 1 558 . 1 1 67 67 ALA CA C 13 53.968 . . 1 . . . A 66 . . . 6103 1 559 . 1 1 67 67 ALA HA H 1 4.091 . . 1 . . . A 66 . . . 6103 1 560 . 1 1 67 67 ALA CB C 13 18.772 . . 1 . . . A 66 . . . 6103 1 561 . 1 1 67 67 ALA HB1 H 1 1.391 . . 1 . . . A 66 . . . 6103 1 562 . 1 1 67 67 ALA HB2 H 1 1.391 . . 1 . . . A 66 . . . 6103 1 563 . 1 1 67 67 ALA HB3 H 1 1.391 . . 1 . . . A 66 . . . 6103 1 564 . 1 1 67 67 ALA C C 13 179.244 . . 1 . . . A 66 . . . 6103 1 565 . 1 1 68 68 ALA N N 15 117.144 . . 1 . . . A 67 . . . 6103 1 566 . 1 1 68 68 ALA H H 1 8.228 . . 1 . . . A 67 . . . 6103 1 567 . 1 1 68 68 ALA CA C 13 52.706 . . 1 . . . A 67 . . . 6103 1 568 . 1 1 68 68 ALA HA H 1 4.362 . . 1 . . . A 67 . . . 6103 1 569 . 1 1 68 68 ALA CB C 13 19.875 . . 1 . . . A 67 . . . 6103 1 570 . 1 1 68 68 ALA HB1 H 1 1.330 . . 1 . . . A 67 . . . 6103 1 571 . 1 1 68 68 ALA HB2 H 1 1.330 . . 1 . . . A 67 . . . 6103 1 572 . 1 1 68 68 ALA HB3 H 1 1.330 . . 1 . . . A 67 . . . 6103 1 573 . 1 1 68 68 ALA C C 13 179.148 . . 1 . . . A 67 . . . 6103 1 574 . 1 1 69 69 ASP N N 15 116.851 . . 1 . . . A 68 . . . 6103 1 575 . 1 1 69 69 ASP H H 1 8.065 . . 1 . . . A 68 . . . 6103 1 576 . 1 1 69 69 ASP CA C 13 52.779 . . 1 . . . A 68 . . . 6103 1 577 . 1 1 69 69 ASP HA H 1 4.774 . . 1 . . . A 68 . . . 6103 1 578 . 1 1 69 69 ASP CB C 13 38.616 . . 1 . . . A 68 . . . 6103 1 579 . 1 1 69 69 ASP HB3 H 1 3.001 . . 2 . . . A 68 . . . 6103 1 580 . 1 1 69 69 ASP HB2 H 1 2.364 . . 2 . . . A 68 . . . 6103 1 581 . 1 1 69 69 ASP C C 13 177.866 . . 1 . . . A 68 . . . 6103 1 582 . 1 1 70 70 ILE N N 15 125.685 . . 1 . . . A 69 . . . 6103 1 583 . 1 1 70 70 ILE H H 1 8.074 . . 1 . . . A 69 . . . 6103 1 584 . 1 1 70 70 ILE CA C 13 63.936 . . 1 . . . A 69 . . . 6103 1 585 . 1 1 70 70 ILE HA H 1 3.904 . . 1 . . . A 69 . . . 6103 1 586 . 1 1 70 70 ILE CB C 13 38.658 . . 1 . . . A 69 . . . 6103 1 587 . 1 1 70 70 ILE HB H 1 2.034 . . 1 . . . A 69 . . . 6103 1 588 . 1 1 70 70 ILE HG13 H 1 1.426 . . 1 . . . A 69 . . . 6103 1 589 . 1 1 70 70 ILE HG12 H 1 1.654 . . 1 . . . A 69 . . . 6103 1 590 . 1 1 70 70 ILE HD11 H 1 0.941 . . 1 . . . A 69 . . . 6103 1 591 . 1 1 70 70 ILE HD12 H 1 0.941 . . 1 . . . A 69 . . . 6103 1 592 . 1 1 70 70 ILE HD13 H 1 0.941 . . 1 . . . A 69 . . . 6103 1 593 . 1 1 70 70 ILE HG21 H 1 1.008 . . 1 . . . A 69 . . . 6103 1 594 . 1 1 70 70 ILE HG22 H 1 1.008 . . 1 . . . A 69 . . . 6103 1 595 . 1 1 70 70 ILE HG23 H 1 1.008 . . 1 . . . A 69 . . . 6103 1 596 . 1 1 70 70 ILE C C 13 177.509 . . 1 . . . A 69 . . . 6103 1 597 . 1 1 71 71 ASP N N 15 116.258 . . 1 . . . A 70 . . . 6103 1 598 . 1 1 71 71 ASP H H 1 7.937 . . 1 . . . A 70 . . . 6103 1 599 . 1 1 71 71 ASP CA C 13 52.704 . . 1 . . . A 70 . . . 6103 1 600 . 1 1 71 71 ASP HA H 1 4.643 . . 1 . . . A 70 . . . 6103 1 601 . 1 1 71 71 ASP CB C 13 39.719 . . 1 . . . A 70 . . . 6103 1 602 . 1 1 71 71 ASP HB3 H 1 3.118 . . 2 . . . A 70 . . . 6103 1 603 . 1 1 71 71 ASP HB2 H 1 2.673 . . 2 . . . A 70 . . . 6103 1 604 . 1 1 71 71 ASP C C 13 175.846 . . 1 . . . A 70 . . . 6103 1 605 . 1 1 72 72 LYS N N 15 115.703 . . 1 . . . A 71 . . . 6103 1 606 . 1 1 72 72 LYS H H 1 7.868 . . 1 . . . A 71 . . . 6103 1 607 . 1 1 72 72 LYS CA C 13 57.088 . . 1 . . . A 71 . . . 6103 1 608 . 1 1 72 72 LYS HA H 1 3.900 . . 1 . . . A 71 . . . 6103 1 609 . 1 1 72 72 LYS CB C 13 28.812 . . 1 . . . A 71 . . . 6103 1 610 . 1 1 72 72 LYS HB3 H 1 1.965 . . 2 . . . A 71 . . . 6103 1 611 . 1 1 72 72 LYS HG3 H 1 1.385 . . 2 . . . A 71 . . . 6103 1 612 . 1 1 72 72 LYS HG2 H 1 1.439 . . 2 . . . A 71 . . . 6103 1 613 . 1 1 72 72 LYS HD3 H 1 1.740 . . 2 . . . A 71 . . . 6103 1 614 . 1 1 72 72 LYS HD2 H 1 1.676 . . 2 . . . A 71 . . . 6103 1 615 . 1 1 72 72 LYS HE2 H 1 3.022 . . 2 . . . A 71 . . . 6103 1 616 . 1 1 72 72 LYS C C 13 176.303 . . 1 . . . A 71 . . . 6103 1 617 . 1 1 73 73 SER N N 15 115.332 . . 1 . . . A 72 . . . 6103 1 618 . 1 1 73 73 SER H H 1 8.863 . . 1 . . . A 72 . . . 6103 1 619 . 1 1 73 73 SER CA C 13 59.851 . . 1 . . . A 72 . . . 6103 1 620 . 1 1 73 73 SER HA H 1 4.317 . . 1 . . . A 72 . . . 6103 1 621 . 1 1 73 73 SER CB C 13 65.125 . . 1 . . . A 72 . . . 6103 1 622 . 1 1 73 73 SER HB3 H 1 3.984 . . 2 . . . A 72 . . . 6103 1 623 . 1 1 73 73 SER HB2 H 1 4.262 . . 2 . . . A 72 . . . 6103 1 624 . 1 1 73 73 SER C C 13 176.641 . . 1 . . . A 72 . . . 6103 1 625 . 1 1 74 74 GLY N N 15 116.512 . . 1 . . . A 73 . . . 6103 1 626 . 1 1 74 74 GLY H H 1 10.743 . . 1 . . . A 73 . . . 6103 1 627 . 1 1 74 74 GLY CA C 13 45.388 . . 1 . . . A 73 . . . 6103 1 628 . 1 1 74 74 GLY HA3 H 1 4.317 . . 2 . . . A 73 . . . 6103 1 629 . 1 1 74 74 GLY HA2 H 1 3.546 . . 2 . . . A 73 . . . 6103 1 630 . 1 1 74 74 GLY C C 13 173.050 . . 1 . . . A 73 . . . 6103 1 631 . 1 1 75 75 THR N N 15 106.731 . . 1 . . . A 74 . . . 6103 1 632 . 1 1 75 75 THR H H 1 7.580 . . 1 . . . A 74 . . . 6103 1 633 . 1 1 75 75 THR CA C 13 58.098 . . 1 . . . A 74 . . . 6103 1 634 . 1 1 75 75 THR HA H 1 4.871 . . 1 . . . A 74 . . . 6103 1 635 . 1 1 75 75 THR CB C 13 73.650 . . 1 . . . A 74 . . . 6103 1 636 . 1 1 75 75 THR HB H 1 3.770 . . 1 . . . A 74 . . . 6103 1 637 . 1 1 75 75 THR HG21 H 1 1.079 . . 1 . . . A 74 . . . 6103 1 638 . 1 1 75 75 THR HG22 H 1 1.079 . . 1 . . . A 74 . . . 6103 1 639 . 1 1 75 75 THR HG23 H 1 1.079 . . 1 . . . A 74 . . . 6103 1 640 . 1 1 75 75 THR C C 13 173.267 . . 1 . . . A 74 . . . 6103 1 641 . 1 1 76 76 ILE N N 15 126.205 . . 1 . . . A 75 . . . 6103 1 642 . 1 1 76 76 ILE H H 1 9.710 . . 1 . . . A 75 . . . 6103 1 643 . 1 1 76 76 ILE CA C 13 59.463 . . 1 . . . A 75 . . . 6103 1 644 . 1 1 76 76 ILE HA H 1 5.158 . . 1 . . . A 75 . . . 6103 1 645 . 1 1 76 76 ILE CB C 13 39.979 . . 1 . . . A 75 . . . 6103 1 646 . 1 1 76 76 ILE HB H 1 2.028 . . 1 . . . A 75 . . . 6103 1 647 . 1 1 76 76 ILE HG13 H 1 1.709 . . 1 . . . A 75 . . . 6103 1 648 . 1 1 76 76 ILE HG12 H 1 1.085 . . 1 . . . A 75 . . . 6103 1 649 . 1 1 76 76 ILE HD11 H 1 0.946 . . 1 . . . A 75 . . . 6103 1 650 . 1 1 76 76 ILE HD12 H 1 0.946 . . 1 . . . A 75 . . . 6103 1 651 . 1 1 76 76 ILE HD13 H 1 0.946 . . 1 . . . A 75 . . . 6103 1 652 . 1 1 76 76 ILE HG21 H 1 1.273 . . 1 . . . A 75 . . . 6103 1 653 . 1 1 76 76 ILE HG22 H 1 1.273 . . 1 . . . A 75 . . . 6103 1 654 . 1 1 76 76 ILE HG23 H 1 1.273 . . 1 . . . A 75 . . . 6103 1 655 . 1 1 76 76 ILE C C 13 176.256 . . 1 . . . A 75 . . . 6103 1 656 . 1 1 77 77 ASP N N 15 106.911 . . 1 . . . A 76 . . . 6103 1 657 . 1 1 77 77 ASP H H 1 9.161 . . 1 . . . A 76 . . . 6103 1 658 . 1 1 77 77 ASP CA C 13 52.525 . . 1 . . . A 76 . . . 6103 1 659 . 1 1 77 77 ASP HA H 1 5.330 . . 1 . . . A 76 . . . 6103 1 660 . 1 1 77 77 ASP CB C 13 41.797 . . 1 . . . A 76 . . . 6103 1 661 . 1 1 77 77 ASP HB3 H 1 3.343 . . 2 . . . A 76 . . . 6103 1 662 . 1 1 77 77 ASP HB2 H 1 2.548 . . 2 . . . A 76 . . . 6103 1 663 . 1 1 77 77 ASP C C 13 175.581 . . 1 . . . A 76 . . . 6103 1 664 . 1 1 78 78 TYR N N 15 119.442 . . 1 . . . A 77 . . . 6103 1 665 . 1 1 78 78 TYR H H 1 8.764 . . 1 . . . A 77 . . . 6103 1 666 . 1 1 78 78 TYR CA C 13 62.453 . . 1 . . . A 77 . . . 6103 1 667 . 1 1 78 78 TYR HA H 1 3.620 . . 1 . . . A 77 . . . 6103 1 668 . 1 1 78 78 TYR CB C 13 38.052 . . 1 . . . A 77 . . . 6103 1 669 . 1 1 78 78 TYR HB3 H 1 2.572 . . 2 . . . A 77 . . . 6103 1 670 . 1 1 78 78 TYR HB2 H 1 2.296 . . 2 . . . A 77 . . . 6103 1 671 . 1 1 78 78 TYR HD1 H 1 6.274 . . 3 . . . A 77 . . . 6103 1 672 . 1 1 78 78 TYR HE1 H 1 7.250 . . 3 . . . A 77 . . . 6103 1 673 . 1 1 78 78 TYR C C 13 176.858 . . 1 . . . A 77 . . . 6103 1 674 . 1 1 79 79 GLY N N 15 106.042 . . 1 . . . A 78 . . . 6103 1 675 . 1 1 79 79 GLY H H 1 8.378 . . 1 . . . A 78 . . . 6103 1 676 . 1 1 79 79 GLY CA C 13 47.232 . . 1 . . . A 78 . . . 6103 1 677 . 1 1 79 79 GLY HA3 H 1 3.567 . . 2 . . . A 78 . . . 6103 1 678 . 1 1 79 79 GLY HA2 H 1 3.913 . . 2 . . . A 78 . . . 6103 1 679 . 1 1 80 80 GLU N N 15 122.599 . . 1 . . . A 79 . . . 6103 1 680 . 1 1 80 80 GLU H H 1 8.600 . . 1 . . . A 79 . . . 6103 1 681 . 1 1 80 80 GLU CA C 13 58.485 . . 1 . . . A 79 . . . 6103 1 682 . 1 1 80 80 GLU HA H 1 4.181 . . 1 . . . A 79 . . . 6103 1 683 . 1 1 80 80 GLU HB3 H 1 2.535 . . 2 . . . A 79 . . . 6103 1 684 . 1 1 80 80 GLU HB2 H 1 2.272 . . 2 . . . A 79 . . . 6103 1 685 . 1 1 80 80 GLU HG3 H 1 2.932 . . 2 . . . A 79 . . . 6103 1 686 . 1 1 80 80 GLU HG2 H 1 2.407 . . 2 . . . A 79 . . . 6103 1 687 . 1 1 80 80 GLU C C 13 179.792 . . 1 . . . A 79 . . . 6103 1 688 . 1 1 81 81 PHE N N 15 122.302 . . 1 . . . A 80 . . . 6103 1 689 . 1 1 81 81 PHE H H 1 8.916 . . 1 . . . A 80 . . . 6103 1 690 . 1 1 81 81 PHE CA C 13 62.184 . . 1 . . . A 80 . . . 6103 1 691 . 1 1 81 81 PHE HA H 1 3.942 . . 1 . . . A 80 . . . 6103 1 692 . 1 1 81 81 PHE CB C 13 39.889 . . 1 . . . A 80 . . . 6103 1 693 . 1 1 81 81 PHE HB3 H 1 3.290 . . 2 . . . A 80 . . . 6103 1 694 . 1 1 81 81 PHE HB2 H 1 3.379 . . 2 . . . A 80 . . . 6103 1 695 . 1 1 81 81 PHE HD1 H 1 7.030 . . 3 . . . A 80 . . . 6103 1 696 . 1 1 81 81 PHE HE1 H 1 7.000 . . 3 . . . A 80 . . . 6103 1 697 . 1 1 81 81 PHE HZ H 1 7.025 . . 1 . . . A 80 . . . 6103 1 698 . 1 1 81 81 PHE C C 13 177.723 . . 1 . . . A 80 . . . 6103 1 699 . 1 1 82 82 ILE N N 15 118.989 . . 1 . . . A 81 . . . 6103 1 700 . 1 1 82 82 ILE H H 1 8.391 . . 1 . . . A 81 . . . 6103 1 701 . 1 1 82 82 ILE HA H 1 3.520 . . 1 . . . A 81 . . . 6103 1 702 . 1 1 82 82 ILE HB H 1 1.771 . . 1 . . . A 81 . . . 6103 1 703 . 1 1 82 82 ILE HD11 H 1 0.580 . . 1 . . . A 81 . . . 6103 1 704 . 1 1 82 82 ILE HD12 H 1 0.580 . . 1 . . . A 81 . . . 6103 1 705 . 1 1 82 82 ILE HD13 H 1 0.580 . . 1 . . . A 81 . . . 6103 1 706 . 1 1 83 83 ALA N N 15 120.745 . . 1 . . . A 82 . . . 6103 1 707 . 1 1 83 83 ALA H H 1 7.729 . . 1 . . . A 82 . . . 6103 1 708 . 1 1 83 83 ALA HA H 1 3.971 . . 1 . . . A 82 . . . 6103 1 709 . 1 1 83 83 ALA HB1 H 1 1.465 . . 1 . . . A 82 . . . 6103 1 710 . 1 1 83 83 ALA HB2 H 1 1.465 . . 1 . . . A 82 . . . 6103 1 711 . 1 1 83 83 ALA HB3 H 1 1.465 . . 1 . . . A 82 . . . 6103 1 712 . 1 1 83 83 ALA C C 13 179.670 . . 1 . . . A 82 . . . 6103 1 713 . 1 1 84 84 ALA N N 15 117.834 . . 1 . . . A 83 . . . 6103 1 714 . 1 1 84 84 ALA H H 1 7.859 . . 1 . . . A 83 . . . 6103 1 715 . 1 1 84 84 ALA CA C 13 53.839 . . 1 . . . A 83 . . . 6103 1 716 . 1 1 84 84 ALA HA H 1 4.228 . . 1 . . . A 83 . . . 6103 1 717 . 1 1 84 84 ALA HB1 H 1 1.404 . . 1 . . . A 83 . . . 6103 1 718 . 1 1 84 84 ALA HB2 H 1 1.404 . . 1 . . . A 83 . . . 6103 1 719 . 1 1 84 84 ALA HB3 H 1 1.404 . . 1 . . . A 83 . . . 6103 1 stop_ save_