data_19286 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19286 _Entry.Title ; NMR Structure of BeF3 Activated Sma0114 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-06-04 _Entry.Accession_date 2013-06-04 _Entry.Last_release_date 2014-01-27 _Entry.Original_release_date 2014-01-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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 Sarah Sheftic . R. . 19286 2 Daniel Gage . J. . 19286 3 Andrei Alexandrescu . T. . 19286 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19286 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Protein . 19286 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19286 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 71 19286 '15N chemical shifts' 103 19286 '1H chemical shifts' 250 19286 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 . . 2014-01-27 2013-06-04 original author . 19286 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16905 Sma0114 19286 PDB 2M98 'BMRB Entry Tracking System' 19286 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19286 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24364624 _Citation.Full_citation . _Citation.Title 'NMR Structure of the HWE Kinase Associated Response Regulator Sma0114 in Its Activated State' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 53 _Citation.Journal_issue 2 _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 311 _Citation.Page_last 322 _Citation.Year 2014 _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 Sarah Sheftic . R. . 19286 1 2 Daniel Gage . J. . 19286 1 3 Andrei Alexandrescu . T. . 19286 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19286 _Assembly.ID 1 _Assembly.Name 'BeF3 Activated Sma0114' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 'Two-component response regulator' 1 $entity_1 A . yes native no no . . . 19286 1 2 'CALCIUM ION' 2 $entity_CA B . no native no no . . . 19286 1 3 'BERYLLIUM TRIFLUORIDE ION' 3 $entity_BEF C . no native no no . . . 19286 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 19286 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHMTERRLRVLVVEDESMI AMLIEDTLCELGHEVAATAS RMQEALDIARKGQFDIAIID VNLDGEPSYPVADILAERNV PFIFATGYGSKGLDTRYSNI PLLTKPFLDSELEAVLVQIS KEV ; _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 123 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13606.619 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 16905 . Sma0114 . . . . . 100.00 123 100.00 100.00 1.22e-82 . . . . 19286 1 2 no PDB 2LPM . "Chemical Shift And Structure Assignments For Sma0114" . . . . . 100.00 123 100.00 100.00 1.22e-82 . . . . 19286 1 3 no PDB 2M98 . "Nmr Structure Of Bef3 Activated Sma0114" . . . . . 100.00 123 100.00 100.00 1.22e-82 . . . . 19286 1 4 no EMBL CCM71308 . "two-component response regulator [Sinorhizobium meliloti Rm41]" . . . . . 97.56 120 100.00 100.00 9.50e-80 . . . . 19286 1 5 no EMBL CDH82688 . "two-component response regulator [Sinorhizobium meliloti RU11/001]" . . . . . 97.56 120 100.00 100.00 9.50e-80 . . . . 19286 1 6 no GB AAK64716 . "two-component response regulator [Sinorhizobium meliloti 1021]" . . . . . 97.56 120 100.00 100.00 9.50e-80 . . . . 19286 1 7 no GB AEG06710 . "response regulator receiver protein [Sinorhizobium meliloti BL225C]" . . . . . 97.56 120 100.00 100.00 9.50e-80 . . . . 19286 1 8 no GB AEG57042 . "response regulator receiver protein [Sinorhizobium meliloti AK83]" . . . . . 97.56 120 100.00 100.00 9.50e-80 . . . . 19286 1 9 no GB AEH82764 . "two-component response regulator [Sinorhizobium meliloti SM11]" . . . . . 97.56 120 100.00 100.00 9.50e-80 . . . . 19286 1 10 no GB AGG69741 . "two-component response regulator [Sinorhizobium meliloti 2011]" . . . . . 97.56 120 100.00 100.00 9.50e-80 . . . . 19286 1 11 no REF NP_435304 . "two-component response regulator [Sinorhizobium meliloti 1021]" . . . . . 97.56 120 100.00 100.00 9.50e-80 . . . . 19286 1 12 no REF WP_010967059 . "hypothetical protein [Sinorhizobium meliloti]" . . . . . 97.56 120 100.00 100.00 9.50e-80 . . . . 19286 1 13 no REF WP_033048070 . "chemotaxis protein CheY [Sinorhizobium meliloti]" . . . . . 97.56 120 98.33 98.33 5.00e-78 . . . . 19286 1 14 no REF WP_046066705 . "chemotaxis protein CheY [Sinorhizobium meliloti]" . . . . . 97.56 120 99.17 99.17 7.24e-79 . . . . 19286 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 . GLY . 19286 1 2 . SER . 19286 1 3 . HIS . 19286 1 4 . MET . 19286 1 5 . THR . 19286 1 6 . GLU . 19286 1 7 . ARG . 19286 1 8 . ARG . 19286 1 9 . LEU . 19286 1 10 . ARG . 19286 1 11 . VAL . 19286 1 12 . LEU . 19286 1 13 . VAL . 19286 1 14 . VAL . 19286 1 15 . GLU . 19286 1 16 . ASP . 19286 1 17 . GLU . 19286 1 18 . SER . 19286 1 19 . MET . 19286 1 20 . ILE . 19286 1 21 . ALA . 19286 1 22 . MET . 19286 1 23 . LEU . 19286 1 24 . ILE . 19286 1 25 . GLU . 19286 1 26 . ASP . 19286 1 27 . THR . 19286 1 28 . LEU . 19286 1 29 . CYS . 19286 1 30 . GLU . 19286 1 31 . LEU . 19286 1 32 . GLY . 19286 1 33 . HIS . 19286 1 34 . GLU . 19286 1 35 . VAL . 19286 1 36 . ALA . 19286 1 37 . ALA . 19286 1 38 . THR . 19286 1 39 . ALA . 19286 1 40 . SER . 19286 1 41 . ARG . 19286 1 42 . MET . 19286 1 43 . GLN . 19286 1 44 . GLU . 19286 1 45 . ALA . 19286 1 46 . LEU . 19286 1 47 . ASP . 19286 1 48 . ILE . 19286 1 49 . ALA . 19286 1 50 . ARG . 19286 1 51 . LYS . 19286 1 52 . GLY . 19286 1 53 . GLN . 19286 1 54 . PHE . 19286 1 55 . ASP . 19286 1 56 . ILE . 19286 1 57 . ALA . 19286 1 58 . ILE . 19286 1 59 . ILE . 19286 1 60 . ASP . 19286 1 61 . VAL . 19286 1 62 . ASN . 19286 1 63 . LEU . 19286 1 64 . ASP . 19286 1 65 . GLY . 19286 1 66 . GLU . 19286 1 67 . PRO . 19286 1 68 . SER . 19286 1 69 . TYR . 19286 1 70 . PRO . 19286 1 71 . VAL . 19286 1 72 . ALA . 19286 1 73 . ASP . 19286 1 74 . ILE . 19286 1 75 . LEU . 19286 1 76 . ALA . 19286 1 77 . GLU . 19286 1 78 . ARG . 19286 1 79 . ASN . 19286 1 80 . VAL . 19286 1 81 . PRO . 19286 1 82 . PHE . 19286 1 83 . ILE . 19286 1 84 . PHE . 19286 1 85 . ALA . 19286 1 86 . THR . 19286 1 87 . GLY . 19286 1 88 . TYR . 19286 1 89 . GLY . 19286 1 90 . SER . 19286 1 91 . LYS . 19286 1 92 . GLY . 19286 1 93 . LEU . 19286 1 94 . ASP . 19286 1 95 . THR . 19286 1 96 . ARG . 19286 1 97 . TYR . 19286 1 98 . SER . 19286 1 99 . ASN . 19286 1 100 . ILE . 19286 1 101 . PRO . 19286 1 102 . LEU . 19286 1 103 . LEU . 19286 1 104 . THR . 19286 1 105 . LYS . 19286 1 106 . PRO . 19286 1 107 . PHE . 19286 1 108 . LEU . 19286 1 109 . ASP . 19286 1 110 . SER . 19286 1 111 . GLU . 19286 1 112 . LEU . 19286 1 113 . GLU . 19286 1 114 . ALA . 19286 1 115 . VAL . 19286 1 116 . LEU . 19286 1 117 . VAL . 19286 1 118 . GLN . 19286 1 119 . ILE . 19286 1 120 . SER . 19286 1 121 . LYS . 19286 1 122 . GLU . 19286 1 123 . VAL . 19286 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 19286 1 . SER 2 2 19286 1 . HIS 3 3 19286 1 . MET 4 4 19286 1 . THR 5 5 19286 1 . GLU 6 6 19286 1 . ARG 7 7 19286 1 . ARG 8 8 19286 1 . LEU 9 9 19286 1 . ARG 10 10 19286 1 . VAL 11 11 19286 1 . LEU 12 12 19286 1 . VAL 13 13 19286 1 . VAL 14 14 19286 1 . GLU 15 15 19286 1 . ASP 16 16 19286 1 . GLU 17 17 19286 1 . SER 18 18 19286 1 . MET 19 19 19286 1 . ILE 20 20 19286 1 . ALA 21 21 19286 1 . MET 22 22 19286 1 . LEU 23 23 19286 1 . ILE 24 24 19286 1 . GLU 25 25 19286 1 . ASP 26 26 19286 1 . THR 27 27 19286 1 . LEU 28 28 19286 1 . CYS 29 29 19286 1 . GLU 30 30 19286 1 . LEU 31 31 19286 1 . GLY 32 32 19286 1 . HIS 33 33 19286 1 . GLU 34 34 19286 1 . VAL 35 35 19286 1 . ALA 36 36 19286 1 . ALA 37 37 19286 1 . THR 38 38 19286 1 . ALA 39 39 19286 1 . SER 40 40 19286 1 . ARG 41 41 19286 1 . MET 42 42 19286 1 . GLN 43 43 19286 1 . GLU 44 44 19286 1 . ALA 45 45 19286 1 . LEU 46 46 19286 1 . ASP 47 47 19286 1 . ILE 48 48 19286 1 . ALA 49 49 19286 1 . ARG 50 50 19286 1 . LYS 51 51 19286 1 . GLY 52 52 19286 1 . GLN 53 53 19286 1 . PHE 54 54 19286 1 . ASP 55 55 19286 1 . ILE 56 56 19286 1 . ALA 57 57 19286 1 . ILE 58 58 19286 1 . ILE 59 59 19286 1 . ASP 60 60 19286 1 . VAL 61 61 19286 1 . ASN 62 62 19286 1 . LEU 63 63 19286 1 . ASP 64 64 19286 1 . GLY 65 65 19286 1 . GLU 66 66 19286 1 . PRO 67 67 19286 1 . SER 68 68 19286 1 . TYR 69 69 19286 1 . PRO 70 70 19286 1 . VAL 71 71 19286 1 . ALA 72 72 19286 1 . ASP 73 73 19286 1 . ILE 74 74 19286 1 . LEU 75 75 19286 1 . ALA 76 76 19286 1 . GLU 77 77 19286 1 . ARG 78 78 19286 1 . ASN 79 79 19286 1 . VAL 80 80 19286 1 . PRO 81 81 19286 1 . PHE 82 82 19286 1 . ILE 83 83 19286 1 . PHE 84 84 19286 1 . ALA 85 85 19286 1 . THR 86 86 19286 1 . GLY 87 87 19286 1 . TYR 88 88 19286 1 . GLY 89 89 19286 1 . SER 90 90 19286 1 . LYS 91 91 19286 1 . GLY 92 92 19286 1 . LEU 93 93 19286 1 . ASP 94 94 19286 1 . THR 95 95 19286 1 . ARG 96 96 19286 1 . TYR 97 97 19286 1 . SER 98 98 19286 1 . ASN 99 99 19286 1 . ILE 100 100 19286 1 . PRO 101 101 19286 1 . LEU 102 102 19286 1 . LEU 103 103 19286 1 . THR 104 104 19286 1 . LYS 105 105 19286 1 . PRO 106 106 19286 1 . PHE 107 107 19286 1 . LEU 108 108 19286 1 . ASP 109 109 19286 1 . SER 110 110 19286 1 . GLU 111 111 19286 1 . LEU 112 112 19286 1 . GLU 113 113 19286 1 . ALA 114 114 19286 1 . VAL 115 115 19286 1 . LEU 116 116 19286 1 . VAL 117 117 19286 1 . GLN 118 118 19286 1 . ILE 119 119 19286 1 . SER 120 120 19286 1 . LYS 121 121 19286 1 . GLU 122 122 19286 1 . VAL 123 123 19286 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 19286 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name entity_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 . _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 . _Entity.Number_of_nonpolymer_components 1 _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 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 19286 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 19286 2 CA 'Three letter code' 19286 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CA $chem_comp_CA 19286 2 stop_ save_ save_entity_BEF _Entity.Sf_category entity _Entity.Sf_framecode entity_BEF _Entity.Entry_ID 19286 _Entity.ID 3 _Entity.BMRB_code BEF _Entity.Name entity_BEF _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID BEF _Entity.Nonpolymer_comp_label $chem_comp_BEF _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 66.007 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'BERYLLIUM TRIFLUORIDE ION' BMRB 19286 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'BERYLLIUM TRIFLUORIDE ION' BMRB 19286 3 BEF 'Three letter code' 19286 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 BEF $chem_comp_BEF 19286 3 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 19286 _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 $entity_1 . 382 organism . 'Sinorhizobium meliloti' 'Sinorhizobium meliloti' . . Bacteria . Sinorhizobium meliloti . . . . . . . . . . . . . . . . . . . . . 19286 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 19286 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pet-28+ . . . . . . 19286 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 19286 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 19286 CA [Ca++] SMILES CACTVS 3.341 19286 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 19286 CA [Ca+2] SMILES ACDLabs 10.04 19286 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 19286 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19286 CA InChI=1S/Ca/q+2 InChI InChI 1.03 19286 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 19286 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19286 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 19286 CA stop_ save_ save_chem_comp_BEF _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BEF _Chem_comp.Entry_ID 19286 _Chem_comp.ID BEF _Chem_comp.Provenance PDB _Chem_comp.Name 'BERYLLIUM TRIFLUORIDE ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code BEF _Chem_comp.PDB_code BEF _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code BEF _Chem_comp.Number_atoms_all 4 _Chem_comp.Number_atoms_nh 4 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Be.3FH/h;3*1H/q+2;;;/p-3 _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 -1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'Be F3' _Chem_comp.Formula_weight 66.007 _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 yes _Chem_comp.Model_coordinates_db_code 1LVK _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Be-](F)(F)F SMILES 'OpenEye OEToolkits' 1.5.0 19286 BEF [Be-](F)(F)F SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19286 BEF F[Be-](F)F SMILES ACDLabs 10.04 19286 BEF F[Be-](F)F SMILES CACTVS 3.341 19286 BEF F[Be-](F)F SMILES_CANONICAL CACTVS 3.341 19286 BEF InChI=1S/Be.3FH/h;3*1H/q+2;;;/p-3 InChI InChI 1.03 19286 BEF OGIAHMCCNXDTIE-UHFFFAOYSA-K InChIKey InChI 1.03 19286 BEF 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 trifluoroberyllate(1-) 'SYSTEMATIC NAME' ACDLabs 10.04 19286 BEF trifluoroberyllium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19286 BEF 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 BE BE BE BE . BE . . N -1 . . . 0 no no . . . . 32.595 . 58.188 . 22.992 . . . . 1 . 19286 BEF F1 F1 F1 F1 . F . . N 0 . . . 1 no no . . . . 31.324 . 57.364 . 23.232 . . . . 2 . 19286 BEF F2 F2 F2 F2 . F . . N 0 . . . 1 no no . . . . 33.110 . 58.885 . 24.291 . . . . 3 . 19286 BEF F3 F3 F3 F3 . F . . N 0 . . . 1 no no . . . . 32.321 . 59.297 . 21.951 . . . . 4 . 19286 BEF stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING BE F1 no N 1 . 19286 BEF 2 . SING BE F2 no N 2 . 19286 BEF 3 . SING BE F3 no N 3 . 19286 BEF stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19286 _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 'CALCIUM ION' 'natural abundance' . . . . . . 1.5 . . mM . . . . 19286 1 2 'BERYLLIUM TRIFLUORIDE ION' 'natural abundance' . . . . . . 36 . . mM . . . . 19286 1 3 entity_1 '[U-100% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 19286 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 19286 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 19286 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19286 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'CALCIUM ION' 'natural abundance' . . . . . . 1.5 . . mM . . . . 19286 2 2 'BERYLLIUM TRIFLUORIDE ION' 'natural abundance' . . . . . . 36 . . mM . . . . 19286 2 3 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 19286 2 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 19286 2 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 19286 2 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 19286 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 38 . mM 19286 1 pH 6.0 . pH 19286 1 pressure 1 . atm 19286 1 temperature 273 . K 19286 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 19286 _Software.ID 1 _Software.Name Felix _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 19286 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19286 1 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 19286 _Software.ID 2 _Software.Name X-PLOR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 19286 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19286 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19286 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19286 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19286 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 19286 1 2 spectrometer_2 Varian INOVA . 800 . . . 19286 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 19286 _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 . . . . . . . . . . . . . . . . . . . . . 19286 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19286 1 3 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19286 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19286 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19286 1 6 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19286 1 7 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19286 1 8 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19286 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 19286 _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 na indirect 0.251449530 . . . . . . . . . 19286 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19286 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19286 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 19286 _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' . . . 19286 1 2 '2D 1H-1H NOESY' . . . 19286 1 3 '3D HNCACB' . . . 19286 1 4 '3D 1H-15N NOESY' . . . 19286 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 4 4 MET H H 1 8.45 . . 1 . . . A 4 MET H . 19286 1 2 . 1 1 4 4 MET N N 15 121.52 . . 1 . . . A 4 MET N . 19286 1 3 . 1 1 5 5 THR H H 1 8.09 . . 1 . . . A 5 THR H . 19286 1 4 . 1 1 5 5 THR N N 15 115.27 . . 1 . . . A 5 THR N . 19286 1 5 . 1 1 6 6 GLU H H 1 8.43 . . 1 . . . A 6 GLU H . 19286 1 6 . 1 1 6 6 GLU N N 15 123.58 . . 1 . . . A 6 GLU N . 19286 1 7 . 1 1 7 7 ARG H H 1 8.03 . . 1 . . . A 7 ARG H . 19286 1 8 . 1 1 7 7 ARG N N 15 120.85 . . 1 . . . A 7 ARG N . 19286 1 9 . 1 1 8 8 ARG H H 1 8.31 . . 1 . . . A 8 ARG H . 19286 1 10 . 1 1 8 8 ARG HA H 1 4.37 . . 1 . . . A 8 ARG HA . 19286 1 11 . 1 1 8 8 ARG N N 15 125.41 . . 1 . . . A 8 ARG N . 19286 1 12 . 1 1 9 9 LEU H H 1 11.10 . . 1 . . . A 9 LEU H . 19286 1 13 . 1 1 9 9 LEU HA H 1 4.61 . . 1 . . . A 9 LEU HA . 19286 1 14 . 1 1 9 9 LEU N N 15 130.33 . . 1 . . . A 9 LEU N . 19286 1 15 . 1 1 10 10 ARG H H 1 9.62 . . 1 . . . A 10 ARG H . 19286 1 16 . 1 1 10 10 ARG HA H 1 5.01 . . 1 . . . A 10 ARG HA . 19286 1 17 . 1 1 10 10 ARG CA C 13 55.94 . . 1 . . . A 10 ARG CA . 19286 1 18 . 1 1 10 10 ARG N N 15 121.42 . . 1 . . . A 10 ARG N . 19286 1 19 . 1 1 11 11 VAL H H 1 9.21 . . 1 . . . A 11 VAL H . 19286 1 20 . 1 1 11 11 VAL HA H 1 4.97 . . 1 . . . A 11 VAL HA . 19286 1 21 . 1 1 11 11 VAL N N 15 125.11 . . 1 . . . A 11 VAL N . 19286 1 22 . 1 1 12 12 LEU H H 1 8.26 . . 1 . . . A 12 LEU H . 19286 1 23 . 1 1 12 12 LEU HA H 1 4.78 . . 1 . . . A 12 LEU HA . 19286 1 24 . 1 1 12 12 LEU N N 15 130.05 . . 1 . . . A 12 LEU N . 19286 1 25 . 1 1 13 13 VAL H H 1 8.33 . . 1 . . . A 13 VAL H . 19286 1 26 . 1 1 13 13 VAL HA H 1 4.61 . . 1 . . . A 13 VAL HA . 19286 1 27 . 1 1 13 13 VAL N N 15 128.06 . . 1 . . . A 13 VAL N . 19286 1 28 . 1 1 14 14 VAL H H 1 8.84 . . 1 . . . A 14 VAL H . 19286 1 29 . 1 1 14 14 VAL HA H 1 4.70 . . 1 . . . A 14 VAL HA . 19286 1 30 . 1 1 14 14 VAL HG11 H 1 0.79 . . 2 . . . A 14 VAL HG11 . 19286 1 31 . 1 1 14 14 VAL HG12 H 1 0.79 . . 2 . . . A 14 VAL HG12 . 19286 1 32 . 1 1 14 14 VAL HG13 H 1 0.79 . . 2 . . . A 14 VAL HG13 . 19286 1 33 . 1 1 14 14 VAL N N 15 128.47 . . 1 . . . A 14 VAL N . 19286 1 34 . 1 1 15 15 GLU H H 1 7.95 . . 1 . . . A 15 GLU H . 19286 1 35 . 1 1 15 15 GLU HA H 1 4.62 . . 1 . . . A 15 GLU HA . 19286 1 36 . 1 1 15 15 GLU N N 15 124.84 . . 1 . . . A 15 GLU N . 19286 1 37 . 1 1 16 16 ASP H H 1 9.36 . . 1 . . . A 16 ASP H . 19286 1 38 . 1 1 16 16 ASP HA H 1 4.54 . . 1 . . . A 16 ASP HA . 19286 1 39 . 1 1 16 16 ASP N N 15 125.84 . . 1 . . . A 16 ASP N . 19286 1 40 . 1 1 17 17 GLU HA H 1 4.29 . . 1 . . . A 17 GLU HA . 19286 1 41 . 1 1 17 17 GLU CA C 13 55.54 . . 1 . . . A 17 GLU CA . 19286 1 42 . 1 1 18 18 SER H H 1 8.82 . . 1 . . . A 18 SER H . 19286 1 43 . 1 1 18 18 SER HA H 1 4.61 . . 1 . . . A 18 SER HA . 19286 1 44 . 1 1 18 18 SER N N 15 124.99 . . 1 . . . A 18 SER N . 19286 1 45 . 1 1 19 19 MET H H 1 9.03 . . 1 . . . A 19 MET H . 19286 1 46 . 1 1 19 19 MET N N 15 119.94 . . 1 . . . A 19 MET N . 19286 1 47 . 1 1 20 20 ILE H H 1 7.20 . . 1 . . . A 20 ILE H . 19286 1 48 . 1 1 20 20 ILE HG12 H 1 1.71 . . . . . . A 20 ILE HG12 . 19286 1 49 . 1 1 20 20 ILE HG21 H 1 0.65 . . 1 . . . A 20 ILE HG21 . 19286 1 50 . 1 1 20 20 ILE HG22 H 1 0.65 . . 1 . . . A 20 ILE HG22 . 19286 1 51 . 1 1 20 20 ILE HG23 H 1 0.65 . . 1 . . . A 20 ILE HG23 . 19286 1 52 . 1 1 20 20 ILE HD11 H 1 0.23 . . 1 . . . A 20 ILE HD11 . 19286 1 53 . 1 1 20 20 ILE HD12 H 1 0.23 . . 1 . . . A 20 ILE HD12 . 19286 1 54 . 1 1 20 20 ILE HD13 H 1 0.23 . . 1 . . . A 20 ILE HD13 . 19286 1 55 . 1 1 20 20 ILE CG1 C 13 27.61 . . 1 . . . A 20 ILE CG1 . 19286 1 56 . 1 1 20 20 ILE CG2 C 13 14.07 . . 1 . . . A 20 ILE CG2 . 19286 1 57 . 1 1 20 20 ILE CD1 C 13 14.07 . . 1 . . . A 20 ILE CD1 . 19286 1 58 . 1 1 20 20 ILE N N 15 118.70 . . 1 . . . A 20 ILE N . 19286 1 59 . 1 1 21 21 ALA H H 1 8.37 . . 1 . . . A 21 ALA H . 19286 1 60 . 1 1 21 21 ALA HB1 H 1 1.34 . . 1 . . . A 21 ALA HB1 . 19286 1 61 . 1 1 21 21 ALA HB2 H 1 1.34 . . 1 . . . A 21 ALA HB2 . 19286 1 62 . 1 1 21 21 ALA HB3 H 1 1.34 . . 1 . . . A 21 ALA HB3 . 19286 1 63 . 1 1 21 21 ALA CB C 13 18.86 . . 1 . . . A 21 ALA CB . 19286 1 64 . 1 1 21 21 ALA N N 15 123.50 . . 1 . . . A 21 ALA N . 19286 1 65 . 1 1 22 22 MET H H 1 8.09 . . 1 . . . A 22 MET H . 19286 1 66 . 1 1 22 22 MET HA H 1 4.16 . . 1 . . . A 22 MET HA . 19286 1 67 . 1 1 22 22 MET CA C 13 58.44 . . 1 . . . A 22 MET CA . 19286 1 68 . 1 1 22 22 MET N N 15 115.79 . . 1 . . . A 22 MET N . 19286 1 69 . 1 1 23 23 LEU H H 1 7.49 . . 1 . . . A 23 LEU H . 19286 1 70 . 1 1 23 23 LEU N N 15 120.40 . . 1 . . . A 23 LEU N . 19286 1 71 . 1 1 24 24 ILE H H 1 8.63 . . 1 . . . A 24 ILE H . 19286 1 72 . 1 1 24 24 ILE HA H 1 3.52 . . 1 . . . A 24 ILE HA . 19286 1 73 . 1 1 24 24 ILE HB H 1 1.94 . . 1 . . . A 24 ILE HB . 19286 1 74 . 1 1 24 24 ILE HG21 H 1 0.68 . . 1 . . . A 24 ILE HG21 . 19286 1 75 . 1 1 24 24 ILE HG22 H 1 0.68 . . 1 . . . A 24 ILE HG22 . 19286 1 76 . 1 1 24 24 ILE HG23 H 1 0.68 . . 1 . . . A 24 ILE HG23 . 19286 1 77 . 1 1 24 24 ILE CA C 13 67.19 . . 1 . . . A 24 ILE CA . 19286 1 78 . 1 1 24 24 ILE CB C 13 38.44 . . 1 . . . A 24 ILE CB . 19286 1 79 . 1 1 24 24 ILE CG2 C 13 14.07 . . 1 . . . A 24 ILE CG2 . 19286 1 80 . 1 1 24 24 ILE N N 15 120.84 . . 1 . . . A 24 ILE N . 19286 1 81 . 1 1 25 25 GLU H H 1 8.55 . . 1 . . . A 25 GLU H . 19286 1 82 . 1 1 25 25 GLU N N 15 119.38 . . 1 . . . A 25 GLU N . 19286 1 83 . 1 1 26 26 ASP H H 1 8.89 . . 1 . . . A 26 ASP H . 19286 1 84 . 1 1 26 26 ASP N N 15 119.70 . . 1 . . . A 26 ASP N . 19286 1 85 . 1 1 27 27 THR H H 1 8.10 . . 1 . . . A 27 THR H . 19286 1 86 . 1 1 27 27 THR HA H 1 4.27 . . 1 . . . A 27 THR HA . 19286 1 87 . 1 1 27 27 THR CA C 13 68.89 . . 1 . . . A 27 THR CA . 19286 1 88 . 1 1 27 27 THR N N 15 117.46 . . 1 . . . A 27 THR N . 19286 1 89 . 1 1 28 28 LEU H H 1 8.61 . . 1 . . . A 28 LEU H . 19286 1 90 . 1 1 28 28 LEU HA H 1 3.92 . . 1 . . . A 28 LEU HA . 19286 1 91 . 1 1 28 28 LEU CA C 13 58.44 . . 1 . . . A 28 LEU CA . 19286 1 92 . 1 1 28 28 LEU N N 15 120.44 . . 1 . . . A 28 LEU N . 19286 1 93 . 1 1 29 29 CYS H H 1 8.18 . . 1 . . . A 29 CYS H . 19286 1 94 . 1 1 29 29 CYS N N 15 116.92 . . 1 . . . A 29 CYS N . 19286 1 95 . 1 1 30 30 GLU H H 1 8.06 . . 1 . . . A 30 GLU H . 19286 1 96 . 1 1 30 30 GLU HA H 1 4.16 . . 1 . . . A 30 GLU HA . 19286 1 97 . 1 1 30 30 GLU CA C 13 59.69 . . 1 . . . A 30 GLU CA . 19286 1 98 . 1 1 30 30 GLU N N 15 122.82 . . 1 . . . A 30 GLU N . 19286 1 99 . 1 1 31 31 LEU H H 1 7.66 . . 1 . . . A 31 LEU H . 19286 1 100 . 1 1 31 31 LEU N N 15 116.98 . . 1 . . . A 31 LEU N . 19286 1 101 . 1 1 32 32 GLY H H 1 7.60 . . 1 . . . A 32 GLY H . 19286 1 102 . 1 1 32 32 GLY N N 15 105.41 . . 1 . . . A 32 GLY N . 19286 1 103 . 1 1 33 33 HIS H H 1 7.78 . . 1 . . . A 33 HIS H . 19286 1 104 . 1 1 33 33 HIS HA H 1 5.13 . . 1 . . . A 33 HIS HA . 19286 1 105 . 1 1 33 33 HIS HB2 H 1 3.37 . . 2 . . . A 33 HIS HB2 . 19286 1 106 . 1 1 33 33 HIS CA C 13 56.35 . . 1 . . . A 33 HIS CA . 19286 1 107 . 1 1 33 33 HIS CB C 13 33.47 . . 1 . . . A 33 HIS CB . 19286 1 108 . 1 1 33 33 HIS N N 15 119.38 . . 1 . . . A 33 HIS N . 19286 1 109 . 1 1 34 34 GLU H H 1 8.87 . . 1 . . . A 34 GLU H . 19286 1 110 . 1 1 34 34 GLU N N 15 117.93 . . 1 . . . A 34 GLU N . 19286 1 111 . 1 1 35 35 VAL H H 1 8.87 . . 1 . . . A 35 VAL H . 19286 1 112 . 1 1 35 35 VAL HA H 1 4.71 . . 1 . . . A 35 VAL HA . 19286 1 113 . 1 1 35 35 VAL N N 15 125.86 . . 1 . . . A 35 VAL N . 19286 1 114 . 1 1 36 36 ALA H H 1 9.11 . . 1 . . . A 36 ALA H . 19286 1 115 . 1 1 36 36 ALA HA H 1 4.20 . . 1 . . . A 36 ALA HA . 19286 1 116 . 1 1 36 36 ALA HB1 H 1 1.37 . . 1 . . . A 36 ALA HB1 . 19286 1 117 . 1 1 36 36 ALA HB2 H 1 1.37 . . 1 . . . A 36 ALA HB2 . 19286 1 118 . 1 1 36 36 ALA HB3 H 1 1.37 . . 1 . . . A 36 ALA HB3 . 19286 1 119 . 1 1 36 36 ALA CB C 13 23.86 . . 1 . . . A 36 ALA CB . 19286 1 120 . 1 1 36 36 ALA N N 15 132.95 . . 1 . . . A 36 ALA N . 19286 1 121 . 1 1 37 37 ALA H H 1 7.48 . . 1 . . . A 37 ALA H . 19286 1 122 . 1 1 37 37 ALA N N 15 115.42 . . 1 . . . A 37 ALA N . 19286 1 123 . 1 1 38 38 THR H H 1 8.17 . . 1 . . . A 38 THR H . 19286 1 124 . 1 1 38 38 THR N N 15 112.98 . . 1 . . . A 38 THR N . 19286 1 125 . 1 1 39 39 ALA HB1 H 1 1.37 . . 1 . . . A 39 ALA HB1 . 19286 1 126 . 1 1 39 39 ALA HB2 H 1 1.37 . . 1 . . . A 39 ALA HB2 . 19286 1 127 . 1 1 39 39 ALA HB3 H 1 1.37 . . 1 . . . A 39 ALA HB3 . 19286 1 128 . 1 1 39 39 ALA CB C 13 22.61 . . 1 . . . A 39 ALA CB . 19286 1 129 . 1 1 40 40 SER H H 1 8.98 . . 1 . . . A 40 SER H . 19286 1 130 . 1 1 40 40 SER HA H 1 4.45 . . 1 . . . A 40 SER HA . 19286 1 131 . 1 1 40 40 SER CA C 13 57.48 . . 1 . . . A 40 SER CA . 19286 1 132 . 1 1 40 40 SER N N 15 113.63 . . 1 . . . A 40 SER N . 19286 1 133 . 1 1 41 41 ARG H H 1 7.34 . . 1 . . . A 41 ARG H . 19286 1 134 . 1 1 41 41 ARG HB2 H 1 2.05 . . 2 . . . A 41 ARG HB2 . 19286 1 135 . 1 1 41 41 ARG CB C 13 34.11 . . 1 . . . A 41 ARG CB . 19286 1 136 . 1 1 41 41 ARG N N 15 117.89 . . 1 . . . A 41 ARG N . 19286 1 137 . 1 1 42 42 MET H H 1 9.34 . . 1 . . . A 42 MET H . 19286 1 138 . 1 1 42 42 MET HA H 1 4.04 . . 1 . . . A 42 MET HA . 19286 1 139 . 1 1 42 42 MET N N 15 123.46 . . 1 . . . A 42 MET N . 19286 1 140 . 1 1 43 43 GLN H H 1 8.94 . . 1 . . . A 43 GLN H . 19286 1 141 . 1 1 43 43 GLN N N 15 117.01 . . 1 . . . A 43 GLN N . 19286 1 142 . 1 1 44 44 GLU H H 1 7.16 . . 1 . . . A 44 GLU H . 19286 1 143 . 1 1 44 44 GLU HB2 H 1 2.28 . . 2 . . . A 44 GLU HB2 . 19286 1 144 . 1 1 44 44 GLU CB C 13 26.69 . . 1 . . . A 44 GLU CB . 19286 1 145 . 1 1 44 44 GLU N N 15 117.43 . . 1 . . . A 44 GLU N . 19286 1 146 . 1 1 45 45 ALA H H 1 8.22 . . 1 . . . A 45 ALA H . 19286 1 147 . 1 1 45 45 ALA HA H 1 3.68 . . 1 . . . A 45 ALA HA . 19286 1 148 . 1 1 45 45 ALA HB1 H 1 1.28 . . 1 . . . A 45 ALA HB1 . 19286 1 149 . 1 1 45 45 ALA HB2 H 1 1.28 . . 1 . . . A 45 ALA HB2 . 19286 1 150 . 1 1 45 45 ALA HB3 H 1 1.28 . . 1 . . . A 45 ALA HB3 . 19286 1 151 . 1 1 45 45 ALA CA C 13 55.94 . . 1 . . . A 45 ALA CA . 19286 1 152 . 1 1 45 45 ALA CB C 13 20.94 . . 1 . . . A 45 ALA CB . 19286 1 153 . 1 1 45 45 ALA N N 15 121.06 . . 1 . . . A 45 ALA N . 19286 1 154 . 1 1 46 46 LEU H H 1 8.35 . . 1 . . . A 46 LEU H . 19286 1 155 . 1 1 46 46 LEU N N 15 116.75 . . 1 . . . A 46 LEU N . 19286 1 156 . 1 1 47 47 ASP H H 1 7.40 . . 1 . . . A 47 ASP H . 19286 1 157 . 1 1 47 47 ASP N N 15 117.76 . . 1 . . . A 47 ASP N . 19286 1 158 . 1 1 48 48 ILE H H 1 8.22 . . 1 . . . A 48 ILE H . 19286 1 159 . 1 1 48 48 ILE HG12 H 1 1.07 . . 2 . . . A 48 ILE HG12 . 19286 1 160 . 1 1 48 48 ILE HG21 H 1 0.88 . . 1 . . . A 48 ILE HG21 . 19286 1 161 . 1 1 48 48 ILE HG22 H 1 0.88 . . 1 . . . A 48 ILE HG22 . 19286 1 162 . 1 1 48 48 ILE HG23 H 1 0.88 . . 1 . . . A 48 ILE HG23 . 19286 1 163 . 1 1 48 48 ILE HD11 H 1 0.39 . . 1 . . . A 48 ILE HD11 . 19286 1 164 . 1 1 48 48 ILE HD12 H 1 0.39 . . 1 . . . A 48 ILE HD12 . 19286 1 165 . 1 1 48 48 ILE HD13 H 1 0.39 . . 1 . . . A 48 ILE HD13 . 19286 1 166 . 1 1 48 48 ILE CG1 C 13 26.57 . . 1 . . . A 48 ILE CG1 . 19286 1 167 . 1 1 48 48 ILE CG2 C 13 20.32 . . 1 . . . A 48 ILE CG2 . 19286 1 168 . 1 1 48 48 ILE CD1 C 13 16.57 . . 1 . . . A 48 ILE CD1 . 19286 1 169 . 1 1 48 48 ILE N N 15 118.66 . . 1 . . . A 48 ILE N . 19286 1 170 . 1 1 49 49 ALA H H 1 8.61 . . 1 . . . A 49 ALA H . 19286 1 171 . 1 1 49 49 ALA HA H 1 4.04 . . 1 . . . A 49 ALA HA . 19286 1 172 . 1 1 49 49 ALA HB1 H 1 1.33 . . 1 . . . A 49 ALA HB1 . 19286 1 173 . 1 1 49 49 ALA HB2 H 1 1.33 . . 1 . . . A 49 ALA HB2 . 19286 1 174 . 1 1 49 49 ALA HB3 H 1 1.33 . . 1 . . . A 49 ALA HB3 . 19286 1 175 . 1 1 49 49 ALA CA C 13 55.94 . . 1 . . . A 49 ALA CA . 19286 1 176 . 1 1 49 49 ALA CB C 13 18.12 . . 1 . . . A 49 ALA CB . 19286 1 177 . 1 1 49 49 ALA N N 15 123.15 . . 1 . . . A 49 ALA N . 19286 1 178 . 1 1 50 50 ARG H H 1 7.44 . . 1 . . . A 50 ARG H . 19286 1 179 . 1 1 50 50 ARG HB2 H 1 1.70 . . 2 . . . A 50 ARG HB2 . 19286 1 180 . 1 1 50 50 ARG CB C 13 26.57 . . 1 . . . A 50 ARG CB . 19286 1 181 . 1 1 50 50 ARG N N 15 113.11 . . 1 . . . A 50 ARG N . 19286 1 182 . 1 1 51 51 LYS H H 1 7.55 . . 1 . . . A 51 LYS H . 19286 1 183 . 1 1 51 51 LYS N N 15 114.91 . . 1 . . . A 51 LYS N . 19286 1 184 . 1 1 52 52 GLY H H 1 8.92 . . 1 . . . A 52 GLY H . 19286 1 185 . 1 1 52 52 GLY N N 15 108.15 . . 1 . . . A 52 GLY N . 19286 1 186 . 1 1 53 53 GLN H H 1 8.32 . . 1 . . . A 53 GLN H . 19286 1 187 . 1 1 53 53 GLN N N 15 120.45 . . 1 . . . A 53 GLN N . 19286 1 188 . 1 1 54 54 PHE H H 1 7.18 . . 1 . . . A 54 PHE H . 19286 1 189 . 1 1 54 54 PHE HD1 H 1 7.14 . . 3 . . . A 54 PHE HD1 . 19286 1 190 . 1 1 54 54 PHE HE1 H 1 7.00 . . 3 . . . A 54 PHE HE1 . 19286 1 191 . 1 1 54 54 PHE HZ H 1 6.92 . . 1 . . . A 54 PHE HZ . 19286 1 192 . 1 1 54 54 PHE N N 15 119.09 . . 1 . . . A 54 PHE N . 19286 1 193 . 1 1 55 55 ASP H H 1 9.33 . . 1 . . . A 55 ASP H . 19286 1 194 . 1 1 55 55 ASP N N 15 117.29 . . 1 . . . A 55 ASP N . 19286 1 195 . 1 1 56 56 ILE H H 1 7.69 . . 1 . . . A 56 ILE H . 19286 1 196 . 1 1 56 56 ILE HA H 1 5.22 . . 1 . . . A 56 ILE HA . 19286 1 197 . 1 1 56 56 ILE HG21 H 1 0.78 . . 1 . . . A 56 ILE HG21 . 19286 1 198 . 1 1 56 56 ILE HG22 H 1 0.78 . . 1 . . . A 56 ILE HG22 . 19286 1 199 . 1 1 56 56 ILE HG23 H 1 0.78 . . 1 . . . A 56 ILE HG23 . 19286 1 200 . 1 1 56 56 ILE HD11 H 1 0.60 . . 1 . . . A 56 ILE HD11 . 19286 1 201 . 1 1 56 56 ILE HD12 H 1 0.60 . . 1 . . . A 56 ILE HD12 . 19286 1 202 . 1 1 56 56 ILE HD13 H 1 0.60 . . 1 . . . A 56 ILE HD13 . 19286 1 203 . 1 1 56 56 ILE CA C 13 59.69 . . 1 . . . A 56 ILE CA . 19286 1 204 . 1 1 56 56 ILE CG2 C 13 19.77 . . 1 . . . A 56 ILE CG2 . 19286 1 205 . 1 1 56 56 ILE CD1 C 13 16.20 . . 1 . . . A 56 ILE CD1 . 19286 1 206 . 1 1 56 56 ILE N N 15 109.55 . . 1 . . . A 56 ILE N . 19286 1 207 . 1 1 57 57 ALA H H 1 8.00 . . 1 . . . A 57 ALA H . 19286 1 208 . 1 1 57 57 ALA HA H 1 5.48 . . 1 . . . A 57 ALA HA . 19286 1 209 . 1 1 57 57 ALA CA C 13 50.94 . . 1 . . . A 57 ALA CA . 19286 1 210 . 1 1 57 57 ALA N N 15 122.39 . . 1 . . . A 57 ALA N . 19286 1 211 . 1 1 58 58 ILE HD11 H 1 0.40 . . 1 . . . A 58 ILE HD11 . 19286 1 212 . 1 1 58 58 ILE HD12 H 1 0.40 . . 1 . . . A 58 ILE HD12 . 19286 1 213 . 1 1 58 58 ILE HD13 H 1 0.40 . . 1 . . . A 58 ILE HD13 . 19286 1 214 . 1 1 58 58 ILE CD1 C 13 11.36 . . 1 . . . A 58 ILE CD1 . 19286 1 215 . 1 1 59 59 ILE H H 1 8.93 . . 1 . . . A 59 ILE H . 19286 1 216 . 1 1 59 59 ILE HA H 1 4.99 . . 1 . . . A 59 ILE HA . 19286 1 217 . 1 1 59 59 ILE CA C 13 57.19 . . 1 . . . A 59 ILE CA . 19286 1 218 . 1 1 59 59 ILE N N 15 122.95 . . 1 . . . A 59 ILE N . 19286 1 219 . 1 1 60 60 ASP H H 1 8.36 . . 1 . . . A 60 ASP H . 19286 1 220 . 1 1 60 60 ASP HA H 1 5.10 . . 1 . . . A 60 ASP HA . 19286 1 221 . 1 1 60 60 ASP CA C 13 55.10 . . 1 . . . A 60 ASP CA . 19286 1 222 . 1 1 60 60 ASP N N 15 127.32 . . 1 . . . A 60 ASP N . 19286 1 223 . 1 1 61 61 VAL H H 1 8.54 . . 1 . . . A 61 VAL H . 19286 1 224 . 1 1 61 61 VAL HA H 1 3.70 . . 1 . . . A 61 VAL HA . 19286 1 225 . 1 1 61 61 VAL HB H 1 1.96 . . 1 . . . A 61 VAL HB . 19286 1 226 . 1 1 61 61 VAL CA C 13 64.63 . . 1 . . . A 61 VAL CA . 19286 1 227 . 1 1 61 61 VAL CB C 13 31.59 . . 1 . . . A 61 VAL CB . 19286 1 228 . 1 1 61 61 VAL N N 15 121.04 . . 1 . . . A 61 VAL N . 19286 1 229 . 1 1 63 63 LEU H H 1 8.96 . . 1 . . . A 63 LEU H . 19286 1 230 . 1 1 63 63 LEU HA H 1 4.40 . . 1 . . . A 63 LEU HA . 19286 1 231 . 1 1 63 63 LEU CA C 13 52.81 . . 1 . . . A 63 LEU CA . 19286 1 232 . 1 1 63 63 LEU N N 15 121.83 . . 1 . . . A 63 LEU N . 19286 1 233 . 1 1 64 64 ASP H H 1 9.84 . . 1 . . . A 64 ASP H . 19286 1 234 . 1 1 64 64 ASP HA H 1 4.29 . . 1 . . . A 64 ASP HA . 19286 1 235 . 1 1 64 64 ASP HB2 H 1 3.19 . . . . . . A 64 ASP HB2 . 19286 1 236 . 1 1 64 64 ASP CA C 13 55.94 . . 1 . . . A 64 ASP CA . 19286 1 237 . 1 1 64 64 ASP CB C 13 40.39 . . 1 . . . A 64 ASP CB . 19286 1 238 . 1 1 64 64 ASP N N 15 128.45 . . 1 . . . A 64 ASP N . 19286 1 239 . 1 1 65 65 GLY H H 1 8.40 . . 1 . . . A 65 GLY H . 19286 1 240 . 1 1 65 65 GLY HA2 H 1 4.21 . . 2 . . . A 65 GLY HA2 . 19286 1 241 . 1 1 65 65 GLY HA3 H 1 3.56 . . 2 . . . A 65 GLY HA3 . 19286 1 242 . 1 1 65 65 GLY N N 15 133.58 . . 1 . . . A 65 GLY N . 19286 1 243 . 1 1 66 66 GLU H H 1 7.79 . . 1 . . . A 66 GLU H . 19286 1 244 . 1 1 66 66 GLU HA H 1 4.92 . . 1 . . . A 66 GLU HA . 19286 1 245 . 1 1 66 66 GLU CA C 13 53.10 . . 1 . . . A 66 GLU CA . 19286 1 246 . 1 1 66 66 GLU N N 15 121.11 . . 1 . . . A 66 GLU N . 19286 1 247 . 1 1 69 69 TYR H H 1 6.48 . . 1 . . . A 69 TYR H . 19286 1 248 . 1 1 69 69 TYR HA H 1 4.41 . . 1 . . . A 69 TYR HA . 19286 1 249 . 1 1 69 69 TYR HD1 H 1 6.98 . . 3 . . . A 69 TYR HD1 . 19286 1 250 . 1 1 69 69 TYR HE1 H 1 6.70 . . 3 . . . A 69 TYR HE1 . 19286 1 251 . 1 1 69 69 TYR CA C 13 60.97 . . 1 . . . A 69 TYR CA . 19286 1 252 . 1 1 69 69 TYR N N 15 120.02 . . 1 . . . A 69 TYR N . 19286 1 253 . 1 1 71 71 VAL H H 1 7.64 . . 1 . . . A 71 VAL H . 19286 1 254 . 1 1 71 71 VAL HG11 H 1 0.68 . . 4 . . . A 71 VAL HG11 . 19286 1 255 . 1 1 71 71 VAL HG12 H 1 0.68 . . 4 . . . A 71 VAL HG12 . 19286 1 256 . 1 1 71 71 VAL HG13 H 1 0.68 . . 4 . . . A 71 VAL HG13 . 19286 1 257 . 1 1 71 71 VAL CG1 C 13 22.61 . . 4 . . . A 71 VAL CG1 . 19286 1 258 . 1 1 71 71 VAL N N 15 115.00 . . 1 . . . A 71 VAL N . 19286 1 259 . 1 1 72 72 ALA H H 1 6.89 . . 1 . . . A 72 ALA H . 19286 1 260 . 1 1 72 72 ALA HB1 H 1 1.11 . . 1 . . . A 72 ALA HB1 . 19286 1 261 . 1 1 72 72 ALA HB2 H 1 1.11 . . 1 . . . A 72 ALA HB2 . 19286 1 262 . 1 1 72 72 ALA HB3 H 1 1.11 . . 1 . . . A 72 ALA HB3 . 19286 1 263 . 1 1 72 72 ALA CB C 13 20.11 . . 1 . . . A 72 ALA CB . 19286 1 264 . 1 1 72 72 ALA N N 15 122.00 . . 1 . . . A 72 ALA N . 19286 1 265 . 1 1 73 73 ASP H H 1 8.61 . . 1 . . . A 73 ASP H . 19286 1 266 . 1 1 73 73 ASP N N 15 116.02 . . 1 . . . A 73 ASP N . 19286 1 267 . 1 1 74 74 ILE H H 1 7.06 . . 1 . . . A 74 ILE H . 19286 1 268 . 1 1 74 74 ILE N N 15 120.95 . . 1 . . . A 74 ILE N . 19286 1 269 . 1 1 75 75 LEU H H 1 7.46 . . 1 . . . A 75 LEU H . 19286 1 270 . 1 1 75 75 LEU HD11 H 1 0.39 . . 4 . . . A 75 LEU HD11 . 19286 1 271 . 1 1 75 75 LEU HD12 H 1 0.39 . . 4 . . . A 75 LEU HD12 . 19286 1 272 . 1 1 75 75 LEU HD13 H 1 0.39 . . 4 . . . A 75 LEU HD13 . 19286 1 273 . 1 1 75 75 LEU CD1 C 13 20.11 . . 4 . . . A 75 LEU CD1 . 19286 1 274 . 1 1 75 75 LEU N N 15 119.76 . . 1 . . . A 75 LEU N . 19286 1 275 . 1 1 76 76 ALA H H 1 8.91 . . 1 . . . A 76 ALA H . 19286 1 276 . 1 1 76 76 ALA N N 15 121.16 . . 1 . . . A 76 ALA N . 19286 1 277 . 1 1 77 77 GLU H H 1 7.80 . . 1 . . . A 77 GLU H . 19286 1 278 . 1 1 77 77 GLU N N 15 120.34 . . 1 . . . A 77 GLU N . 19286 1 279 . 1 1 78 78 ARG H H 1 7.74 . . 1 . . . A 78 ARG H . 19286 1 280 . 1 1 78 78 ARG N N 15 116.21 . . 1 . . . A 78 ARG N . 19286 1 281 . 1 1 79 79 ASN H H 1 8.03 . . 1 . . . A 79 ASN H . 19286 1 282 . 1 1 79 79 ASN N N 15 116.23 . . 1 . . . A 79 ASN N . 19286 1 283 . 1 1 80 80 VAL H H 1 8.20 . . 1 . . . A 80 VAL H . 19286 1 284 . 1 1 80 80 VAL N N 15 121.20 . . 1 . . . A 80 VAL N . 19286 1 285 . 1 1 82 82 PHE H H 1 7.31 . . 1 . . . A 82 PHE H . 19286 1 286 . 1 1 82 82 PHE HA H 1 5.69 . . 1 . . . A 82 PHE HA . 19286 1 287 . 1 1 82 82 PHE HB2 H 1 2.57 . . . . . . A 82 PHE HB2 . 19286 1 288 . 1 1 82 82 PHE HB3 H 1 2.86 . . . . . . A 82 PHE HB3 . 19286 1 289 . 1 1 82 82 PHE HD2 H 1 6.68 . . 3 . . . A 82 PHE HD2 . 19286 1 290 . 1 1 82 82 PHE HE2 H 1 7.06 . . 3 . . . A 82 PHE HE2 . 19286 1 291 . 1 1 82 82 PHE HZ H 1 7.19 . . 1 . . . A 82 PHE HZ . 19286 1 292 . 1 1 82 82 PHE CA C 13 55.48 . . 1 . . . A 82 PHE CA . 19286 1 293 . 1 1 82 82 PHE CB C 13 43.61 . . 1 . . . A 82 PHE CB . 19286 1 294 . 1 1 82 82 PHE N N 15 113.44 . . 1 . . . A 82 PHE N . 19286 1 295 . 1 1 83 83 ILE H H 1 7.88 . . 1 . . . A 83 ILE H . 19286 1 296 . 1 1 83 83 ILE HA H 1 4.26 . . 1 . . . A 83 ILE HA . 19286 1 297 . 1 1 83 83 ILE HG21 H 1 0.72 . . 1 . . . A 83 ILE HG21 . 19286 1 298 . 1 1 83 83 ILE HG22 H 1 0.72 . . 1 . . . A 83 ILE HG22 . 19286 1 299 . 1 1 83 83 ILE HG23 H 1 0.72 . . 1 . . . A 83 ILE HG23 . 19286 1 300 . 1 1 83 83 ILE CA C 13 59.69 . . 1 . . . A 83 ILE CA . 19286 1 301 . 1 1 83 83 ILE CG2 C 13 17.82 . . 1 . . . A 83 ILE CG2 . 19286 1 302 . 1 1 83 83 ILE N N 15 115.23 . . 1 . . . A 83 ILE N . 19286 1 303 . 1 1 84 84 PHE H H 1 8.36 . . 1 . . . A 84 PHE H . 19286 1 304 . 1 1 84 84 PHE HA H 1 6.19 . . 1 . . . A 84 PHE HA . 19286 1 305 . 1 1 84 84 PHE HD2 H 1 7.33 . . 3 . . . A 84 PHE HD2 . 19286 1 306 . 1 1 84 84 PHE HE2 H 1 7.19 . . 3 . . . A 84 PHE HE2 . 19286 1 307 . 1 1 84 84 PHE HZ H 1 6.67 . . 1 . . . A 84 PHE HZ . 19286 1 308 . 1 1 84 84 PHE CA C 13 55.47 . . 1 . . . A 84 PHE CA . 19286 1 309 . 1 1 84 84 PHE N N 15 122.68 . . 1 . . . A 84 PHE N . 19286 1 310 . 1 1 85 85 ALA H H 1 8.57 . . 1 . . . A 85 ALA H . 19286 1 311 . 1 1 85 85 ALA HA H 1 5.54 . . 1 . . . A 85 ALA HA . 19286 1 312 . 1 1 85 85 ALA CA C 13 50.94 . . 1 . . . A 85 ALA CA . 19286 1 313 . 1 1 85 85 ALA N N 15 123.76 . . 1 . . . A 85 ALA N . 19286 1 314 . 1 1 86 86 THR H H 1 8.64 . . 1 . . . A 86 THR H . 19286 1 315 . 1 1 86 86 THR HA H 1 4.29 . . 1 . . . A 86 THR HA . 19286 1 316 . 1 1 86 86 THR HB H 1 3.94 . . 1 . . . A 86 THR HB . 19286 1 317 . 1 1 86 86 THR CA C 13 56.72 . . 1 . . . A 86 THR CA . 19286 1 318 . 1 1 86 86 THR CB C 13 69.61 . . 1 . . . A 86 THR CB . 19286 1 319 . 1 1 86 86 THR N N 15 114.26 . . 1 . . . A 86 THR N . 19286 1 320 . 1 1 87 87 GLY H H 1 8.59 . . 1 . . . A 87 GLY H . 19286 1 321 . 1 1 87 87 GLY N N 15 112.83 . . 1 . . . A 87 GLY N . 19286 1 322 . 1 1 88 88 TYR HD1 H 1 7.12 . . 3 . . . A 88 TYR HD1 . 19286 1 323 . 1 1 88 88 TYR HE1 H 1 6.82 . . 3 . . . A 88 TYR HE1 . 19286 1 324 . 1 1 89 89 GLY H H 1 8.30 . . 1 . . . A 89 GLY H . 19286 1 325 . 1 1 89 89 GLY N N 15 111.75 . . 1 . . . A 89 GLY N . 19286 1 326 . 1 1 90 90 SER H H 1 4.99 . . 1 . . . A 90 SER H . 19286 1 327 . 1 1 90 90 SER CA C 13 57.97 . . 1 . . . A 90 SER CA . 19286 1 328 . 1 1 91 91 LYS H H 1 8.18 . . 1 . . . A 91 LYS H . 19286 1 329 . 1 1 91 91 LYS N N 15 122.95 . . 1 . . . A 91 LYS N . 19286 1 330 . 1 1 92 92 GLY H H 1 8.32 . . 1 . . . A 92 GLY H . 19286 1 331 . 1 1 92 92 GLY N N 15 109.39 . . 1 . . . A 92 GLY N . 19286 1 332 . 1 1 93 93 LEU H H 1 7.91 . . 1 . . . A 93 LEU H . 19286 1 333 . 1 1 93 93 LEU HB2 H 1 1.55 . . 2 . . . A 93 LEU HB2 . 19286 1 334 . 1 1 93 93 LEU CB C 13 42.97 . . 1 . . . A 93 LEU CB . 19286 1 335 . 1 1 93 93 LEU N N 15 121.76 . . 1 . . . A 93 LEU N . 19286 1 336 . 1 1 94 94 ASP H H 1 7.65 . . 1 . . . A 94 ASP H . 19286 1 337 . 1 1 94 94 ASP N N 15 122.71 . . 1 . . . A 94 ASP N . 19286 1 338 . 1 1 95 95 THR H H 1 8.21 . . 1 . . . A 95 THR H . 19286 1 339 . 1 1 95 95 THR N N 15 117.65 . . 1 . . . A 95 THR N . 19286 1 340 . 1 1 96 96 ARG H H 1 8.70 . . 1 . . . A 96 ARG H . 19286 1 341 . 1 1 96 96 ARG N N 15 122.36 . . 1 . . . A 96 ARG N . 19286 1 342 . 1 1 97 97 TYR H H 1 8.00 . . 1 . . . A 97 TYR H . 19286 1 343 . 1 1 97 97 TYR HB2 H 1 3.86 . . 2 . . . A 97 TYR HB2 . 19286 1 344 . 1 1 97 97 TYR HD2 H 1 7.01 . . 3 . . . A 97 TYR HD2 . 19286 1 345 . 1 1 97 97 TYR HE2 H 1 6.56 . . 3 . . . A 97 TYR HE2 . 19286 1 346 . 1 1 97 97 TYR CB C 13 39.22 . . 1 . . . A 97 TYR CB . 19286 1 347 . 1 1 97 97 TYR N N 15 117.08 . . 1 . . . A 97 TYR N . 19286 1 348 . 1 1 98 98 SER H H 1 7.58 . . 1 . . . A 98 SER H . 19286 1 349 . 1 1 98 98 SER N N 15 114.73 . . 1 . . . A 98 SER N . 19286 1 350 . 1 1 99 99 ASN H H 1 8.60 . . 1 . . . A 99 ASN H . 19286 1 351 . 1 1 99 99 ASN N N 15 117.23 . . 1 . . . A 99 ASN N . 19286 1 352 . 1 1 100 100 ILE H H 1 7.52 . . 1 . . . A 100 ILE H . 19286 1 353 . 1 1 100 100 ILE HG21 H 1 0.77 . . 4 . . . A 100 ILE HG21 . 19286 1 354 . 1 1 100 100 ILE HG22 H 1 0.77 . . 4 . . . A 100 ILE HG22 . 19286 1 355 . 1 1 100 100 ILE HG23 H 1 0.77 . . 4 . . . A 100 ILE HG23 . 19286 1 356 . 1 1 100 100 ILE HD11 H 1 0.90 . . 4 . . . A 100 ILE HD11 . 19286 1 357 . 1 1 100 100 ILE HD12 H 1 0.90 . . 4 . . . A 100 ILE HD12 . 19286 1 358 . 1 1 100 100 ILE HD13 H 1 0.90 . . 4 . . . A 100 ILE HD13 . 19286 1 359 . 1 1 100 100 ILE CG2 C 13 19.07 . . 4 . . . A 100 ILE CG2 . 19286 1 360 . 1 1 100 100 ILE CD1 C 13 16.57 . . 4 . . . A 100 ILE CD1 . 19286 1 361 . 1 1 100 100 ILE N N 15 124.25 . . 1 . . . A 100 ILE N . 19286 1 362 . 1 1 102 102 LEU H H 1 7.87 . . 1 . . . A 102 LEU H . 19286 1 363 . 1 1 102 102 LEU N N 15 121.06 . . 1 . . . A 102 LEU N . 19286 1 364 . 1 1 103 103 LEU H H 1 9.08 . . 1 . . . A 103 LEU H . 19286 1 365 . 1 1 103 103 LEU HA H 1 4.62 . . 1 . . . A 103 LEU HA . 19286 1 366 . 1 1 103 103 LEU CA C 13 54.69 . . 1 . . . A 103 LEU CA . 19286 1 367 . 1 1 103 103 LEU N N 15 126.97 . . 1 . . . A 103 LEU N . 19286 1 368 . 1 1 104 104 THR H H 1 8.43 . . 1 . . . A 104 THR H . 19286 1 369 . 1 1 104 104 THR HA H 1 4.76 . . 1 . . . A 104 THR HA . 19286 1 370 . 1 1 104 104 THR CA C 13 63.44 . . 1 . . . A 104 THR CA . 19286 1 371 . 1 1 104 104 THR N N 15 118.43 . . 1 . . . A 104 THR N . 19286 1 372 . 1 1 105 105 LYS H H 1 8.17 . . 1 . . . A 105 LYS H . 19286 1 373 . 1 1 105 105 LYS HA H 1 4.29 . . 1 . . . A 105 LYS HA . 19286 1 374 . 1 1 105 105 LYS HD2 H 1 2.17 . . 2 . . . A 105 LYS HD2 . 19286 1 375 . 1 1 105 105 LYS CA C 13 54.69 . . 1 . . . A 105 LYS CA . 19286 1 376 . 1 1 105 105 LYS CD C 13 30.25 . . 1 . . . A 105 LYS CD . 19286 1 377 . 1 1 105 105 LYS N N 15 122.03 . . 1 . . . A 105 LYS N . 19286 1 378 . 1 1 107 107 PHE H H 1 7.47 . . 1 . . . A 107 PHE H . 19286 1 379 . 1 1 107 107 PHE N N 15 118.49 . . 1 . . . A 107 PHE N . 19286 1 380 . 1 1 109 109 ASP H H 1 9.13 . . 1 . . . A 109 ASP H . 19286 1 381 . 1 1 109 109 ASP HA H 1 4.71 . . 1 . . . A 109 ASP HA . 19286 1 382 . 1 1 109 109 ASP N N 15 124.81 . . 1 . . . A 109 ASP N . 19286 1 383 . 1 1 110 110 SER HA H 1 4.27 . . 1 . . . A 110 SER HA . 19286 1 384 . 1 1 110 110 SER CA C 13 59.69 . . 1 . . . A 110 SER CA . 19286 1 385 . 1 1 111 111 GLU H H 1 7.41 . . 1 . . . A 111 GLU H . 19286 1 386 . 1 1 111 111 GLU HA H 1 4.06 . . 1 . . . A 111 GLU HA . 19286 1 387 . 1 1 111 111 GLU CA C 13 58.44 . . 1 . . . A 111 GLU CA . 19286 1 388 . 1 1 111 111 GLU N N 15 123.78 . . 1 . . . A 111 GLU N . 19286 1 389 . 1 1 112 112 LEU H H 1 7.67 . . 1 . . . A 112 LEU H . 19286 1 390 . 1 1 112 112 LEU HA H 1 3.90 . . 1 . . . A 112 LEU HA . 19286 1 391 . 1 1 112 112 LEU HD11 H 1 0.94 . . 4 . . . A 112 LEU HD11 . 19286 1 392 . 1 1 112 112 LEU HD12 H 1 0.94 . . 4 . . . A 112 LEU HD12 . 19286 1 393 . 1 1 112 112 LEU HD13 H 1 0.94 . . 4 . . . A 112 LEU HD13 . 19286 1 394 . 1 1 112 112 LEU CA C 13 58.44 . . 1 . . . A 112 LEU CA . 19286 1 395 . 1 1 112 112 LEU CD1 C 13 15.32 . . . . . . A 112 LEU CD1 . 19286 1 396 . 1 1 112 112 LEU N N 15 120.18 . . 1 . . . A 112 LEU N . 19286 1 397 . 1 1 113 113 GLU H H 1 8.53 . . 1 . . . A 113 GLU H . 19286 1 398 . 1 1 113 113 GLU HA H 1 3.73 . . 1 . . . A 113 GLU HA . 19286 1 399 . 1 1 113 113 GLU CA C 13 60.94 . . 1 . . . A 113 GLU CA . 19286 1 400 . 1 1 113 113 GLU N N 15 118.38 . . 1 . . . A 113 GLU N . 19286 1 401 . 1 1 114 114 ALA H H 1 7.48 . . 1 . . . A 114 ALA H . 19286 1 402 . 1 1 114 114 ALA HA H 1 4.14 . . 1 . . . A 114 ALA HA . 19286 1 403 . 1 1 114 114 ALA HB1 H 1 1.55 . . 1 . . . A 114 ALA HB1 . 19286 1 404 . 1 1 114 114 ALA HB2 H 1 1.55 . . 1 . . . A 114 ALA HB2 . 19286 1 405 . 1 1 114 114 ALA HB3 H 1 1.55 . . 1 . . . A 114 ALA HB3 . 19286 1 406 . 1 1 114 114 ALA CA C 13 55.54 . . 1 . . . A 114 ALA CA . 19286 1 407 . 1 1 114 114 ALA CB C 13 18.44 . . 1 . . . A 114 ALA CB . 19286 1 408 . 1 1 114 114 ALA N N 15 117.79 . . 1 . . . A 114 ALA N . 19286 1 409 . 1 1 115 115 VAL H H 1 7.54 . . 1 . . . A 115 VAL H . 19286 1 410 . 1 1 115 115 VAL HA H 1 4.03 . . 1 . . . A 115 VAL HA . 19286 1 411 . 1 1 115 115 VAL CA C 13 65.94 . . 1 . . . A 115 VAL CA . 19286 1 412 . 1 1 115 115 VAL N N 15 116.00 . . 1 . . . A 115 VAL N . 19286 1 413 . 1 1 116 116 LEU HA H 1 4.28 . . 1 . . . A 116 LEU HA . 19286 1 414 . 1 1 116 116 LEU CA C 13 57.57 . . 1 . . . A 116 LEU CA . 19286 1 415 . 1 1 117 117 VAL H H 1 8.20 . . 1 . . . A 117 VAL H . 19286 1 416 . 1 1 117 117 VAL N N 15 119.14 . . 1 . . . A 117 VAL N . 19286 1 417 . 1 1 120 120 SER H H 1 7.78 . . 1 . . . A 120 SER H . 19286 1 418 . 1 1 120 120 SER N N 15 115.73 . . 1 . . . A 120 SER N . 19286 1 419 . 1 1 121 121 LYS H H 1 7.54 . . 1 . . . A 121 LYS H . 19286 1 420 . 1 1 121 121 LYS N N 15 120.87 . . 1 . . . A 121 LYS N . 19286 1 421 . 1 1 122 122 GLU H H 1 8.14 . . 1 . . . A 122 GLU H . 19286 1 422 . 1 1 122 122 GLU N N 15 120.16 . . 1 . . . A 122 GLU N . 19286 1 423 . 1 1 123 123 VAL H H 1 7.41 . . 1 . . . A 123 VAL H . 19286 1 424 . 1 1 123 123 VAL N N 15 123.54 . . 1 . . . A 123 VAL N . 19286 1 stop_ save_