data_6232 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6232 _Entry.Title ; TM1442-PO4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-06-10 _Entry.Accession_date 2004-06-11 _Entry.Last_release_date 2007-03-22 _Entry.Original_release_date 2007-03-22 _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 'TM1442 in phosphorylated state' _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 Touraj Etezady-Esfarjani . . . 6232 2 William Placzek . . . 6232 3 Torsten Herrmann . . . 6232 4 Kurt Wuthrich . . . 6232 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6232 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 174 6232 '13C chemical shifts' 199 6232 '15N chemical shifts' 103 6232 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 . . 2007-03-22 2004-06-10 original author . 6232 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5921 'the same protein but unphosphorylated' 6232 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6232 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16826544 _Citation.Full_citation . _Citation.Title 'Solution structures of the putative anti-sigma-factor antagonist TM1442 from Thermotoga maritima in the free and phosphorylated states.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Magn Reson Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 44 _Citation.Journal_issue . _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 S61 _Citation.Page_last S70 _Citation.Year 2006 _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 Touraj Etezady-Esfarjani . . . 6232 1 2 William Placzek . . . 6232 1 3 Torsten Herrmann . . . 6232 1 4 Kurt Wuthrich . . . 6232 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID JCSG 6232 1 'sigma factor' 6232 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_TM1442-PO4 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_TM1442-PO4 _Assembly.Entry_ID 6232 _Assembly.ID 1 _Assembly.Name TM1442-PO4 _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 12300 _Assembly.Enzyme_commission_number . _Assembly.Details 'TM1442 in phosphorylated state' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6232 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 'Tm1442 monomer' 1 $TM1442 . . . native . . . . . 6232 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID TM1442-PO4 system 6232 1 TM1442-PO4 abbreviation 6232 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TM1442 _Entity.Sf_category entity _Entity.Sf_framecode TM1442 _Entity.Entry_ID 6232 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'anti-sigma-factor antagonist' _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 ; MNNLKLDIVEQDDKAIVRVQ GDIDAYNSSELKEQLRNFIS TTSKKKIVLDLSSVSYMDXA GLGTLVVILKDAKINGKEFI LSSLKESISRILKLTHLDKI FKITDTVEEA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 110 _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 2015-01-28 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 5921 . TM1442 . . . . . 100.00 110 99.09 99.09 8.47e-68 . . . . 6232 1 2 no PDB 1SBO . "Solution Structure Of Putative Anti Sigma Factor Antagonist From Thermotoga Maritima (Tm1442)" . . . . . 100.00 110 99.09 99.09 8.47e-68 . . . . 6232 1 3 no PDB 1T6R . "Solution Structure Of Tm1442, A Putative Anti Sigma Factor Antagonist In Phosphorylated State" . . . . . 100.00 110 100.00 100.00 1.24e-67 . . . . 6232 1 4 no PDB 1VC1 . "Crystal Structure Of The Tm1442 Protein From Thermotoga Maritima, A Homolog Of The Bacillus Subtilis General Stress Response An" . . . . . 100.00 110 99.09 99.09 8.47e-68 . . . . 6232 1 5 no GB AAD36511 . "anti-sigma factor antagonist, putative [Thermotoga maritima MSB8]" . . . . . 100.00 110 99.09 99.09 8.47e-68 . . . . 6232 1 6 no GB ACB09678 . "anti-sigma-factor antagonist [Thermotoga sp. RQ2]" . . . . . 100.00 110 99.09 99.09 8.47e-68 . . . . 6232 1 7 no GB ADA67453 . "anti-sigma-factor antagonist [Thermotoga naphthophila RKU-10]" . . . . . 100.00 110 99.09 99.09 8.47e-68 . . . . 6232 1 8 no GB AGL50372 . "anti-sigma F factor antagonist (spoIIAA-2); anti sigma b factor antagonist RsbV [Thermotoga maritima MSB8]" . . . . . 100.00 110 99.09 99.09 8.47e-68 . . . . 6232 1 9 no GB AHD18665 . "anti-sigma factor antagonist [Thermotoga maritima MSB8]" . . . . . 100.00 110 99.09 99.09 8.47e-68 . . . . 6232 1 10 no REF NP_229241 . "anti-sigma factor antagonist [Thermotoga maritima MSB8]" . . . . . 100.00 110 99.09 99.09 8.47e-68 . . . . 6232 1 11 no REF WP_004081714 . "MULTISPECIES: anti-sigma factor antagonist [Thermotoga]" . . . . . 100.00 110 99.09 99.09 8.47e-68 . . . . 6232 1 12 no REF YP_001739361 . "anti-sigma-factor antagonist [Thermotoga sp. RQ2]" . . . . . 100.00 110 99.09 99.09 8.47e-68 . . . . 6232 1 13 no REF YP_003346867 . "anti-sigma-factor antagonist [Thermotoga naphthophila RKU-10]" . . . . . 100.00 110 99.09 99.09 8.47e-68 . . . . 6232 1 14 no REF YP_007977797 . "anti-sigma F factor antagonist (spoIIAA-2); anti sigma b factor antagonist RsbV [Thermotoga maritima MSB8]" . . . . . 100.00 110 99.09 99.09 8.47e-68 . . . . 6232 1 15 no SP Q9X1F5 . "RecName: Full=Putative anti-sigma factor antagonist TM_1442 [Thermotoga maritima MSB8]" . . . . . 100.00 110 99.09 99.09 8.47e-68 . . . . 6232 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'anti-sigma-factor antagonist' common 6232 1 TM1442 abbreviation 6232 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 6232 1 2 . ASN . 6232 1 3 . ASN . 6232 1 4 . LEU . 6232 1 5 . LYS . 6232 1 6 . LEU . 6232 1 7 . ASP . 6232 1 8 . ILE . 6232 1 9 . VAL . 6232 1 10 . GLU . 6232 1 11 . GLN . 6232 1 12 . ASP . 6232 1 13 . ASP . 6232 1 14 . LYS . 6232 1 15 . ALA . 6232 1 16 . ILE . 6232 1 17 . VAL . 6232 1 18 . ARG . 6232 1 19 . VAL . 6232 1 20 . GLN . 6232 1 21 . GLY . 6232 1 22 . ASP . 6232 1 23 . ILE . 6232 1 24 . ASP . 6232 1 25 . ALA . 6232 1 26 . TYR . 6232 1 27 . ASN . 6232 1 28 . SER . 6232 1 29 . SER . 6232 1 30 . GLU . 6232 1 31 . LEU . 6232 1 32 . LYS . 6232 1 33 . GLU . 6232 1 34 . GLN . 6232 1 35 . LEU . 6232 1 36 . ARG . 6232 1 37 . ASN . 6232 1 38 . PHE . 6232 1 39 . ILE . 6232 1 40 . SER . 6232 1 41 . THR . 6232 1 42 . THR . 6232 1 43 . SER . 6232 1 44 . LYS . 6232 1 45 . LYS . 6232 1 46 . LYS . 6232 1 47 . ILE . 6232 1 48 . VAL . 6232 1 49 . LEU . 6232 1 50 . ASP . 6232 1 51 . LEU . 6232 1 52 . SER . 6232 1 53 . SER . 6232 1 54 . VAL . 6232 1 55 . SER . 6232 1 56 . TYR . 6232 1 57 . MET . 6232 1 58 . ASP . 6232 1 59 . SEP . 6232 1 60 . ALA . 6232 1 61 . GLY . 6232 1 62 . LEU . 6232 1 63 . GLY . 6232 1 64 . THR . 6232 1 65 . LEU . 6232 1 66 . VAL . 6232 1 67 . VAL . 6232 1 68 . ILE . 6232 1 69 . LEU . 6232 1 70 . LYS . 6232 1 71 . ASP . 6232 1 72 . ALA . 6232 1 73 . LYS . 6232 1 74 . ILE . 6232 1 75 . ASN . 6232 1 76 . GLY . 6232 1 77 . LYS . 6232 1 78 . GLU . 6232 1 79 . PHE . 6232 1 80 . ILE . 6232 1 81 . LEU . 6232 1 82 . SER . 6232 1 83 . SER . 6232 1 84 . LEU . 6232 1 85 . LYS . 6232 1 86 . GLU . 6232 1 87 . SER . 6232 1 88 . ILE . 6232 1 89 . SER . 6232 1 90 . ARG . 6232 1 91 . ILE . 6232 1 92 . LEU . 6232 1 93 . LYS . 6232 1 94 . LEU . 6232 1 95 . THR . 6232 1 96 . HIS . 6232 1 97 . LEU . 6232 1 98 . ASP . 6232 1 99 . LYS . 6232 1 100 . ILE . 6232 1 101 . PHE . 6232 1 102 . LYS . 6232 1 103 . ILE . 6232 1 104 . THR . 6232 1 105 . ASP . 6232 1 106 . THR . 6232 1 107 . VAL . 6232 1 108 . GLU . 6232 1 109 . GLU . 6232 1 110 . ALA . 6232 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 6232 1 . ASN 2 2 6232 1 . ASN 3 3 6232 1 . LEU 4 4 6232 1 . LYS 5 5 6232 1 . LEU 6 6 6232 1 . ASP 7 7 6232 1 . ILE 8 8 6232 1 . VAL 9 9 6232 1 . GLU 10 10 6232 1 . GLN 11 11 6232 1 . ASP 12 12 6232 1 . ASP 13 13 6232 1 . LYS 14 14 6232 1 . ALA 15 15 6232 1 . ILE 16 16 6232 1 . VAL 17 17 6232 1 . ARG 18 18 6232 1 . VAL 19 19 6232 1 . GLN 20 20 6232 1 . GLY 21 21 6232 1 . ASP 22 22 6232 1 . ILE 23 23 6232 1 . ASP 24 24 6232 1 . ALA 25 25 6232 1 . TYR 26 26 6232 1 . ASN 27 27 6232 1 . SER 28 28 6232 1 . SER 29 29 6232 1 . GLU 30 30 6232 1 . LEU 31 31 6232 1 . LYS 32 32 6232 1 . GLU 33 33 6232 1 . GLN 34 34 6232 1 . LEU 35 35 6232 1 . ARG 36 36 6232 1 . ASN 37 37 6232 1 . PHE 38 38 6232 1 . ILE 39 39 6232 1 . SER 40 40 6232 1 . THR 41 41 6232 1 . THR 42 42 6232 1 . SER 43 43 6232 1 . LYS 44 44 6232 1 . LYS 45 45 6232 1 . LYS 46 46 6232 1 . ILE 47 47 6232 1 . VAL 48 48 6232 1 . LEU 49 49 6232 1 . ASP 50 50 6232 1 . LEU 51 51 6232 1 . SER 52 52 6232 1 . SER 53 53 6232 1 . VAL 54 54 6232 1 . SER 55 55 6232 1 . TYR 56 56 6232 1 . MET 57 57 6232 1 . ASP 58 58 6232 1 . SEP 59 59 6232 1 . ALA 60 60 6232 1 . GLY 61 61 6232 1 . LEU 62 62 6232 1 . GLY 63 63 6232 1 . THR 64 64 6232 1 . LEU 65 65 6232 1 . VAL 66 66 6232 1 . VAL 67 67 6232 1 . ILE 68 68 6232 1 . LEU 69 69 6232 1 . LYS 70 70 6232 1 . ASP 71 71 6232 1 . ALA 72 72 6232 1 . LYS 73 73 6232 1 . ILE 74 74 6232 1 . ASN 75 75 6232 1 . GLY 76 76 6232 1 . LYS 77 77 6232 1 . GLU 78 78 6232 1 . PHE 79 79 6232 1 . ILE 80 80 6232 1 . LEU 81 81 6232 1 . SER 82 82 6232 1 . SER 83 83 6232 1 . LEU 84 84 6232 1 . LYS 85 85 6232 1 . GLU 86 86 6232 1 . SER 87 87 6232 1 . ILE 88 88 6232 1 . SER 89 89 6232 1 . ARG 90 90 6232 1 . ILE 91 91 6232 1 . LEU 92 92 6232 1 . LYS 93 93 6232 1 . LEU 94 94 6232 1 . THR 95 95 6232 1 . HIS 96 96 6232 1 . LEU 97 97 6232 1 . ASP 98 98 6232 1 . LYS 99 99 6232 1 . ILE 100 100 6232 1 . PHE 101 101 6232 1 . LYS 102 102 6232 1 . ILE 103 103 6232 1 . THR 104 104 6232 1 . ASP 105 105 6232 1 . THR 106 106 6232 1 . VAL 107 107 6232 1 . GLU 108 108 6232 1 . GLU 109 109 6232 1 . ALA 110 110 6232 1 stop_ save_ save_SEP _Entity.Sf_category entity _Entity.Sf_framecode SEP _Entity.Entry_ID 6232 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name SEP _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 SEP _Entity.Nonpolymer_comp_label $chem_comp_SEP _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 . SEP . 6232 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 6232 _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 $TM1442 . 2336 organism . 'Thermotoga maritima' 'Thermotoga maritima' . . Bacteria . Thermotoga maritima . . . . . . . . . . . . . . . . . . . . . 6232 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 6232 _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 $TM1442 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli pET25b(+) . . . . . . . . . . . . . . . pET . . . . . . 6232 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 6232 _Chem_comp.ID SEP _Chem_comp.Provenance . _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code SEP _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 S _Chem_comp.Three_letter_code SEP _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 SER _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 PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _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 1BX6 _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 Tue Jun 21 11:37:22 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 O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 6232 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 6232 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 6232 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6232 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 6232 SEP InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 6232 SEP BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 6232 SEP 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 O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 6232 SEP '(2S)-2-amino-3-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6232 SEP 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 N . N . . N . . N 0 . . . . no no . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 6232 SEP CA . CA . . C . . S 0 . . . . no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 6232 SEP CB . CB . . C . . N 0 . . . . no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 6232 SEP OG . OG . . O . . N 0 . . . . no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 6232 SEP C . C . . C . . N 0 . . . . no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 6232 SEP O . O . . O . . N 0 . . . . no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 6232 SEP OXT . OXT . . O . . N 0 . . . . no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 6232 SEP P . P . . P . . N 0 . . . . no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 6232 SEP O1P . O1P . . O . . N 0 . . . . no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 6232 SEP O2P . O2P . . O . . N 0 . . . . no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 6232 SEP O3P . O3P . . O . . N 0 . . . . no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 6232 SEP H . H . . H . . N 0 . . . . no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 6232 SEP H2 . H2 . . H . . N 0 . . . . no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 6232 SEP HA . HA . . H . . N 0 . . . . no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 6232 SEP HB2 . HB2 . . H . . N 0 . . . . no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 6232 SEP HB3 . HB3 . . H . . N 0 . . . . no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 6232 SEP HXT . HXT . . H . . N 0 . . . . no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 6232 SEP HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 6232 SEP HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 6232 SEP 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 N CA no N 1 . 6232 SEP 2 . SING N H no N 2 . 6232 SEP 3 . SING N H2 no N 3 . 6232 SEP 4 . SING CA CB no N 4 . 6232 SEP 5 . SING CA C no N 5 . 6232 SEP 6 . SING CA HA no N 6 . 6232 SEP 7 . SING CB OG no N 7 . 6232 SEP 8 . SING CB HB2 no N 8 . 6232 SEP 9 . SING CB HB3 no N 9 . 6232 SEP 10 . SING OG P no N 10 . 6232 SEP 11 . DOUB C O no N 11 . 6232 SEP 12 . SING C OXT no N 12 . 6232 SEP 13 . SING OXT HXT no N 13 . 6232 SEP 14 . DOUB P O1P no N 14 . 6232 SEP 15 . SING P O2P no N 15 . 6232 SEP 16 . SING P O3P no N 16 . 6232 SEP 17 . SING O2P HOP2 no N 17 . 6232 SEP 18 . SING O3P HOP3 no N 18 . 6232 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6232 _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 'anti-sigma-factor antagonist' . . . 1 $TM1442 . . 1.5 . . mM . . . . 6232 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6232 _Sample.ID 2 _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 'anti-sigma-factor antagonist' [U-15N] . . 1 $TM1442 . . 2 . . mM . . . . 6232 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6232 _Sample.ID 3 _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 'anti-sigma-factor antagonist' '[U-13C; U-15N]' . . 1 $TM1442 . . 1.2 . . mM . . . . 6232 3 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 6232 _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 7.0 0.1 pH 6232 1 temperature 313 . K 6232 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 6232 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6232 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 6232 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 6232 _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 HNCACB . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6232 1 2 HCCH-TOCSY . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6232 1 3 CBCA(CO)NH . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6232 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6232 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6232 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HCCH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6232 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 6232 _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 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 6232 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6232 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6232 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6232 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 HNCACB . . . 6232 1 2 HCCH-TOCSY . . . 6232 1 3 CBCA(CO)NH . . . 6232 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 LEU N N 15 122.005 0.1 . 1 . . . . . . . . 6232 1 2 . 1 1 4 4 LEU H H 1 7.980 0.01 . 1 . . . . . . . . 6232 1 3 . 1 1 4 4 LEU CA C 13 57.751 0.1 . 1 . . . . . . . . 6232 1 4 . 1 1 4 4 LEU CB C 13 46.081 0.1 . 1 . . . . . . . . 6232 1 5 . 1 1 5 5 LYS N N 15 126.460 0.1 . 1 . . . . . . . . 6232 1 6 . 1 1 5 5 LYS H H 1 8.467 0.01 . 1 . . . . . . . . 6232 1 7 . 1 1 5 5 LYS CA C 13 58.045 0.1 . 1 . . . . . . . . 6232 1 8 . 1 1 5 5 LYS CB C 13 37.647 0.1 . 1 . . . . . . . . 6232 1 9 . 1 1 6 6 LEU N N 15 123.606 0.1 . 1 . . . . . . . . 6232 1 10 . 1 1 6 6 LEU H H 1 8.434 0.01 . 1 . . . . . . . . 6232 1 11 . 1 1 6 6 LEU CA C 13 56.182 0.1 . 1 . . . . . . . . 6232 1 12 . 1 1 6 6 LEU CB C 13 46.669 0.1 . 1 . . . . . . . . 6232 1 13 . 1 1 7 7 ASP N N 15 123.014 0.1 . 1 . . . . . . . . 6232 1 14 . 1 1 7 7 ASP H H 1 8.218 0.01 . 1 . . . . . . . . 6232 1 15 . 1 1 7 7 ASP CA C 13 56.378 0.1 . 1 . . . . . . . . 6232 1 16 . 1 1 7 7 ASP HA H 1 4.874 0.01 . 1 . . . . . . . . 6232 1 17 . 1 1 7 7 ASP CB C 13 46.669 0.1 . 1 . . . . . . . . 6232 1 18 . 1 1 7 7 ASP HB2 H 1 2.570 0.01 . 1 . . . . . . . . 6232 1 19 . 1 1 7 7 ASP HB3 H 1 2.417 0.01 . 1 . . . . . . . . 6232 1 20 . 1 1 8 8 ILE N N 15 124.580 0.1 . 1 . . . . . . . . 6232 1 21 . 1 1 8 8 ILE H H 1 8.364 0.01 . 1 . . . . . . . . 6232 1 22 . 1 1 8 8 ILE CA C 13 63.733 0.1 . 1 . . . . . . . . 6232 1 23 . 1 1 8 8 ILE CB C 13 42.256 0.1 . 1 . . . . . . . . 6232 1 24 . 1 1 9 9 VAL N N 15 127.851 0.1 . 1 . . . . . . . . 6232 1 25 . 1 1 9 9 VAL H H 1 9.066 0.01 . 1 . . . . . . . . 6232 1 26 . 1 1 9 9 VAL CA C 13 63.505 0.1 . 1 . . . . . . . . 6232 1 27 . 1 1 9 9 VAL CB C 13 37.670 0.1 . 1 . . . . . . . . 6232 1 28 . 1 1 10 10 GLU N N 15 124.522 0.1 . 1 . . . . . . . . 6232 1 29 . 1 1 10 10 GLU H H 1 8.714 0.01 . 1 . . . . . . . . 6232 1 30 . 1 1 10 10 GLU CA C 13 58.378 0.1 . 1 . . . . . . . . 6232 1 31 . 1 1 10 10 GLU CB C 13 34.252 0.1 . 1 . . . . . . . . 6232 1 32 . 1 1 11 11 GLN N N 15 123.033 0.1 . 1 . . . . . . . . 6232 1 33 . 1 1 11 11 GLN H H 1 8.648 0.01 . 1 . . . . . . . . 6232 1 34 . 1 1 11 11 GLN CA C 13 57.163 0.1 . 1 . . . . . . . . 6232 1 35 . 1 1 13 13 ASP N N 15 117.804 0.1 . 1 . . . . . . . . 6232 1 36 . 1 1 13 13 ASP H H 1 8.720 0.01 . 1 . . . . . . . . 6232 1 37 . 1 1 13 13 ASP CA C 13 56.374 0.1 . 1 . . . . . . . . 6232 1 38 . 1 1 13 13 ASP HA H 1 4.588 0.01 . 1 . . . . . . . . 6232 1 39 . 1 1 13 13 ASP CB C 13 43.426 0.1 . 1 . . . . . . . . 6232 1 40 . 1 1 13 13 ASP HB2 H 1 2.740 0.01 . 1 . . . . . . . . 6232 1 41 . 1 1 14 14 LYS N N 15 116.456 0.1 . 1 . . . . . . . . 6232 1 42 . 1 1 14 14 LYS H H 1 7.867 0.01 . 1 . . . . . . . . 6232 1 43 . 1 1 14 14 LYS CA C 13 57.261 0.1 . 1 . . . . . . . . 6232 1 44 . 1 1 14 14 LYS CB C 13 38.235 0.1 . 1 . . . . . . . . 6232 1 45 . 1 1 15 15 ALA N N 15 123.033 0.1 . 1 . . . . . . . . 6232 1 46 . 1 1 15 15 ALA H H 1 8.664 0.01 . 1 . . . . . . . . 6232 1 47 . 1 1 15 15 ALA CA C 13 52.848 0.1 . 1 . . . . . . . . 6232 1 48 . 1 1 15 15 ALA HA H 1 5.095 0.01 . 1 . . . . . . . . 6232 1 49 . 1 1 15 15 ALA HB1 H 1 1.459 0.01 . 1 . . . . . . . . 6232 1 50 . 1 1 15 15 ALA HB2 H 1 1.459 0.01 . 1 . . . . . . . . 6232 1 51 . 1 1 15 15 ALA HB3 H 1 1.459 0.01 . 1 . . . . . . . . 6232 1 52 . 1 1 15 15 ALA CB C 13 24.015 0.1 . 1 . . . . . . . . 6232 1 53 . 1 1 16 16 ILE N N 15 123.282 0.1 . 1 . . . . . . . . 6232 1 54 . 1 1 16 16 ILE H H 1 9.245 0.01 . 1 . . . . . . . . 6232 1 55 . 1 1 16 16 ILE CA C 13 62.949 0.1 . 1 . . . . . . . . 6232 1 56 . 1 1 16 16 ILE CB C 13 42.256 0.1 . 1 . . . . . . . . 6232 1 57 . 1 1 17 17 VAL N N 15 127.883 0.1 . 1 . . . . . . . . 6232 1 58 . 1 1 17 17 VAL H H 1 9.418 0.01 . 1 . . . . . . . . 6232 1 59 . 1 1 17 17 VAL CA C 13 63.103 0.1 . 1 . . . . . . . . 6232 1 60 . 1 1 17 17 VAL CB C 13 34.855 0.1 . 1 . . . . . . . . 6232 1 61 . 1 1 18 18 ARG N N 15 127.529 0.1 . 1 . . . . . . . . 6232 1 62 . 1 1 18 18 ARG H H 1 9.240 0.01 . 1 . . . . . . . . 6232 1 63 . 1 1 18 18 ARG CA C 13 58.278 0.1 . 1 . . . . . . . . 6232 1 64 . 1 1 18 18 ARG CB C 13 33.146 0.1 . 1 . . . . . . . . 6232 1 65 . 1 1 19 19 VAL N N 15 123.882 0.1 . 1 . . . . . . . . 6232 1 66 . 1 1 19 19 VAL H H 1 7.202 0.01 . 1 . . . . . . . . 6232 1 67 . 1 1 19 19 VAL CA C 13 63.807 0.1 . 1 . . . . . . . . 6232 1 68 . 1 1 19 19 VAL CB C 13 35.559 0.1 . 1 . . . . . . . . 6232 1 69 . 1 1 20 20 GLN N N 15 126.894 0.1 . 1 . . . . . . . . 6232 1 70 . 1 1 20 20 GLN H H 1 8.633 0.01 . 1 . . . . . . . . 6232 1 71 . 1 1 20 20 GLN CA C 13 57.373 0.1 . 1 . . . . . . . . 6232 1 72 . 1 1 20 20 GLN CB C 13 32.744 0.1 . 1 . . . . . . . . 6232 1 73 . 1 1 21 21 GLY N N 15 111.799 0.1 . 1 . . . . . . . . 6232 1 74 . 1 1 21 21 GLY H H 1 7.557 0.01 . 1 . . . . . . . . 6232 1 75 . 1 1 21 21 GLY CA C 13 46.571 0.1 . 1 . . . . . . . . 6232 1 76 . 1 1 22 22 ASP N N 15 116.718 0.1 . 1 . . . . . . . . 6232 1 77 . 1 1 22 22 ASP H H 1 7.794 0.01 . 1 . . . . . . . . 6232 1 78 . 1 1 22 22 ASP CA C 13 56.574 0.1 . 1 . . . . . . . . 6232 1 79 . 1 1 22 22 ASP HA H 1 4.999 0.01 . 1 . . . . . . . . 6232 1 80 . 1 1 22 22 ASP CB C 13 44.806 0.1 . 1 . . . . . . . . 6232 1 81 . 1 1 22 22 ASP HB2 H 1 2.585 0.01 . 1 . . . . . . . . 6232 1 82 . 1 1 22 22 ASP HB3 H 1 2.473 0.01 . 1 . . . . . . . . 6232 1 83 . 1 1 23 23 ILE N N 15 120.226 0.1 . 1 . . . . . . . . 6232 1 84 . 1 1 23 23 ILE H H 1 7.734 0.01 . 1 . . . . . . . . 6232 1 85 . 1 1 23 23 ILE CA C 13 62.949 0.1 . 1 . . . . . . . . 6232 1 86 . 1 1 23 23 ILE CB C 13 39.804 0.1 . 1 . . . . . . . . 6232 1 87 . 1 1 24 24 ASP N N 15 124.928 0.1 . 1 . . . . . . . . 6232 1 88 . 1 1 24 24 ASP H H 1 8.139 0.01 . 1 . . . . . . . . 6232 1 89 . 1 1 24 24 ASP CA C 13 54.515 0.1 . 1 . . . . . . . . 6232 1 90 . 1 1 24 24 ASP HA H 1 5.381 0.01 . 1 . . . . . . . . 6232 1 91 . 1 1 24 24 ASP CB C 13 47.160 0.1 . 1 . . . . . . . . 6232 1 92 . 1 1 24 24 ASP HB2 H 1 3.095 0.01 . 1 . . . . . . . . 6232 1 93 . 1 1 24 24 ASP HB3 H 1 2.384 0.01 . 1 . . . . . . . . 6232 1 94 . 1 1 25 25 ALA N N 15 122.550 0.1 . 1 . . . . . . . . 6232 1 95 . 1 1 25 25 ALA H H 1 9.484 0.01 . 1 . . . . . . . . 6232 1 96 . 1 1 25 25 ALA CA C 13 57.457 0.1 . 1 . . . . . . . . 6232 1 97 . 1 1 25 25 ALA HA H 1 3.751 0.01 . 1 . . . . . . . . 6232 1 98 . 1 1 25 25 ALA HB1 H 1 1.149 0.01 . 1 . . . . . . . . 6232 1 99 . 1 1 25 25 ALA HB2 H 1 1.149 0.01 . 1 . . . . . . . . 6232 1 100 . 1 1 25 25 ALA HB3 H 1 1.149 0.01 . 1 . . . . . . . . 6232 1 101 . 1 1 25 25 ALA CB C 13 20.877 0.1 . 1 . . . . . . . . 6232 1 102 . 1 1 26 26 TYR N N 15 116.527 0.1 . 1 . . . . . . . . 6232 1 103 . 1 1 26 26 TYR H H 1 7.887 0.01 . 1 . . . . . . . . 6232 1 104 . 1 1 26 26 TYR CA C 13 62.164 0.1 . 1 . . . . . . . . 6232 1 105 . 1 1 26 26 TYR HA H 1 4.324 0.01 . 1 . . . . . . . . 6232 1 106 . 1 1 26 26 TYR CB C 13 40.491 0.1 . 1 . . . . . . . . 6232 1 107 . 1 1 26 26 TYR HB2 H 1 3.106 0.01 . 1 . . . . . . . . 6232 1 108 . 1 1 27 27 ASN N N 15 116.231 0.1 . 1 . . . . . . . . 6232 1 109 . 1 1 27 27 ASN H H 1 8.265 0.01 . 1 . . . . . . . . 6232 1 110 . 1 1 27 27 ASN CA C 13 56.378 0.1 . 1 . . . . . . . . 6232 1 111 . 1 1 27 27 ASN HA H 1 4.968 0.01 . 1 . . . . . . . . 6232 1 112 . 1 1 27 27 ASN CB C 13 42.747 0.1 . 1 . . . . . . . . 6232 1 113 . 1 1 27 27 ASN HB2 H 1 3.089 0.01 . 1 . . . . . . . . 6232 1 114 . 1 1 27 27 ASN HB3 H 1 2.831 0.01 . 1 . . . . . . . . 6232 1 115 . 1 1 28 28 SER N N 15 117.070 0.1 . 1 . . . . . . . . 6232 1 116 . 1 1 28 28 SER H H 1 8.276 0.01 . 1 . . . . . . . . 6232 1 117 . 1 1 28 28 SER CA C 13 67.362 0.1 . 1 . . . . . . . . 6232 1 118 . 1 1 28 28 SER CB C 13 65.793 0.1 . 1 . . . . . . . . 6232 1 119 . 1 1 29 29 SER CA C 13 64.433 0.1 . 1 . . . . . . . . 6232 1 120 . 1 1 30 30 GLU N N 15 123.053 0.1 . 1 . . . . . . . . 6232 1 121 . 1 1 30 30 GLU H H 1 7.838 0.01 . 1 . . . . . . . . 6232 1 122 . 1 1 30 30 GLU CA C 13 61.870 0.1 . 1 . . . . . . . . 6232 1 123 . 1 1 30 30 GLU CB C 13 32.057 0.1 . 1 . . . . . . . . 6232 1 124 . 1 1 31 31 LEU N N 15 119.494 0.1 . 1 . . . . . . . . 6232 1 125 . 1 1 31 31 LEU H H 1 7.768 0.01 . 1 . . . . . . . . 6232 1 126 . 1 1 31 31 LEU CA C 13 61.083 0.1 . 1 . . . . . . . . 6232 1 127 . 1 1 31 31 LEU CB C 13 44.331 0.1 . 1 . . . . . . . . 6232 1 128 . 1 1 32 32 LYS N N 15 117.199 0.1 . 1 . . . . . . . . 6232 1 129 . 1 1 32 32 LYS H H 1 8.165 0.01 . 1 . . . . . . . . 6232 1 130 . 1 1 32 32 LYS CA C 13 62.441 0.1 . 1 . . . . . . . . 6232 1 131 . 1 1 32 32 LYS CB C 13 34.733 0.1 . 1 . . . . . . . . 6232 1 132 . 1 1 33 33 GLU N N 15 117.558 0.1 . 1 . . . . . . . . 6232 1 133 . 1 1 33 33 GLU H H 1 8.020 0.01 . 1 . . . . . . . . 6232 1 134 . 1 1 33 33 GLU CA C 13 61.988 0.1 . 1 . . . . . . . . 6232 1 135 . 1 1 33 33 GLU CB C 13 32.379 0.1 . 1 . . . . . . . . 6232 1 136 . 1 1 34 34 GLN N N 15 116.493 0.1 . 1 . . . . . . . . 6232 1 137 . 1 1 34 34 GLN H H 1 8.379 0.01 . 1 . . . . . . . . 6232 1 138 . 1 1 34 34 GLN CA C 13 61.968 0.1 . 1 . . . . . . . . 6232 1 139 . 1 1 34 34 GLN CB C 13 31.468 0.1 . 1 . . . . . . . . 6232 1 140 . 1 1 35 35 LEU N N 15 119.565 0.1 . 1 . . . . . . . . 6232 1 141 . 1 1 35 35 LEU H H 1 8.461 0.01 . 1 . . . . . . . . 6232 1 142 . 1 1 35 35 LEU CA C 13 59.944 0.1 . 1 . . . . . . . . 6232 1 143 . 1 1 35 35 LEU CB C 13 42.795 0.1 . 1 . . . . . . . . 6232 1 144 . 1 1 36 36 ARG N N 15 121.228 0.1 . 1 . . . . . . . . 6232 1 145 . 1 1 36 36 ARG H H 1 8.691 0.01 . 1 . . . . . . . . 6232 1 146 . 1 1 36 36 ARG CA C 13 63.439 0.1 . 1 . . . . . . . . 6232 1 147 . 1 1 36 36 ARG CB C 13 32.645 0.1 . 1 . . . . . . . . 6232 1 148 . 1 1 37 37 ASN N N 15 117.470 0.1 . 1 . . . . . . . . 6232 1 149 . 1 1 37 37 ASN H H 1 7.867 0.01 . 1 . . . . . . . . 6232 1 150 . 1 1 37 37 ASN CA C 13 58.536 0.1 . 1 . . . . . . . . 6232 1 151 . 1 1 37 37 ASN HA H 1 4.375 0.01 . 1 . . . . . . . . 6232 1 152 . 1 1 37 37 ASN CB C 13 40.883 0.1 . 1 . . . . . . . . 6232 1 153 . 1 1 37 37 ASN HB2 H 1 2.839 0.01 . 1 . . . . . . . . 6232 1 154 . 1 1 38 38 PHE N N 15 120.944 0.1 . 1 . . . . . . . . 6232 1 155 . 1 1 38 38 PHE H H 1 8.001 0.01 . 1 . . . . . . . . 6232 1 156 . 1 1 38 38 PHE CA C 13 63.832 0.1 . 1 . . . . . . . . 6232 1 157 . 1 1 38 38 PHE HA H 1 4.214 0.01 . 1 . . . . . . . . 6232 1 158 . 1 1 38 38 PHE CB C 13 42.060 0.1 . 1 . . . . . . . . 6232 1 159 . 1 1 38 38 PHE HB2 H 1 3.327 0.01 . 1 . . . . . . . . 6232 1 160 . 1 1 38 38 PHE HB3 H 1 2.943 0.01 . 1 . . . . . . . . 6232 1 161 . 1 1 39 39 ILE N N 15 119.711 0.1 . 1 . . . . . . . . 6232 1 162 . 1 1 39 39 ILE H H 1 9.067 0.01 . 1 . . . . . . . . 6232 1 163 . 1 1 39 39 ILE CA C 13 68.147 0.1 . 1 . . . . . . . . 6232 1 164 . 1 1 39 39 ILE CB C 13 40.393 0.1 . 1 . . . . . . . . 6232 1 165 . 1 1 40 40 SER N N 15 109.867 0.1 . 1 . . . . . . . . 6232 1 166 . 1 1 40 40 SER H H 1 7.400 0.01 . 1 . . . . . . . . 6232 1 167 . 1 1 40 40 SER CA C 13 63.047 0.1 . 1 . . . . . . . . 6232 1 168 . 1 1 40 40 SER CB C 13 66.185 0.1 . 1 . . . . . . . . 6232 1 169 . 1 1 41 41 THR N N 15 110.550 0.1 . 1 . . . . . . . . 6232 1 170 . 1 1 41 41 THR H H 1 7.356 0.01 . 1 . . . . . . . . 6232 1 171 . 1 1 41 41 THR CA C 13 65.303 0.1 . 1 . . . . . . . . 6232 1 172 . 1 1 41 41 THR CB C 13 70.81 0.1 . 1 . . . . . . . . 6232 1 173 . 1 1 42 42 THR N N 15 117.712 0.1 . 1 . . . . . . . . 6232 1 174 . 1 1 42 42 THR H H 1 7.583 0.01 . 1 . . . . . . . . 6232 1 175 . 1 1 42 42 THR CA C 13 64.252 0.1 . 1 . . . . . . . . 6232 1 176 . 1 1 43 43 SER CA C 13 61.083 0.1 . 1 . . . . . . . . 6232 1 177 . 1 1 43 43 SER CB C 13 66.063 0.1 . 1 . . . . . . . . 6232 1 178 . 1 1 44 44 LYS N N 15 122.314 0.1 . 1 . . . . . . . . 6232 1 179 . 1 1 44 44 LYS H H 1 8.248 0.01 . 1 . . . . . . . . 6232 1 180 . 1 1 44 44 LYS CA C 13 56.967 0.1 . 1 . . . . . . . . 6232 1 181 . 1 1 44 44 LYS CB C 13 34.312 0.1 . 1 . . . . . . . . 6232 1 182 . 1 1 45 45 LYS N N 15 120.485 0.1 . 1 . . . . . . . . 6232 1 183 . 1 1 45 45 LYS H H 1 8.398 0.01 . 1 . . . . . . . . 6232 1 184 . 1 1 45 45 LYS CA C 13 60.105 0.1 . 1 . . . . . . . . 6232 1 185 . 1 1 45 45 LYS CB C 13 36.274 0.1 . 1 . . . . . . . . 6232 1 186 . 1 1 46 46 LYS N N 15 117.394 0.1 . 1 . . . . . . . . 6232 1 187 . 1 1 46 46 LYS H H 1 7.308 0.01 . 1 . . . . . . . . 6232 1 188 . 1 1 46 46 LYS CA C 13 58.045 0.1 . 1 . . . . . . . . 6232 1 189 . 1 1 46 46 LYS CB C 13 37.647 0.1 . 1 . . . . . . . . 6232 1 190 . 1 1 47 47 ILE N N 15 125.671 0.1 . 1 . . . . . . . . 6232 1 191 . 1 1 47 47 ILE H H 1 8.918 0.01 . 1 . . . . . . . . 6232 1 192 . 1 1 47 47 ILE CA C 13 61.902 0.1 . 1 . . . . . . . . 6232 1 193 . 1 1 47 47 ILE CB C 13 41.993 0.1 . 1 . . . . . . . . 6232 1 194 . 1 1 48 48 VAL N N 15 126.833 0.1 . 1 . . . . . . . . 6232 1 195 . 1 1 48 48 VAL H H 1 9.022 0.01 . 1 . . . . . . . . 6232 1 196 . 1 1 48 48 VAL CA C 13 62.006 0.1 . 1 . . . . . . . . 6232 1 197 . 1 1 48 48 VAL CB C 13 36.263 0.1 . 1 . . . . . . . . 6232 1 198 . 1 1 49 49 LEU N N 15 128.879 0.1 . 1 . . . . . . . . 6232 1 199 . 1 1 49 49 LEU H H 1 9.168 0.01 . 1 . . . . . . . . 6232 1 200 . 1 1 49 49 LEU CA C 13 55.966 0.1 . 1 . . . . . . . . 6232 1 201 . 1 1 49 49 LEU CB C 13 45.209 0.1 . 1 . . . . . . . . 6232 1 202 . 1 1 50 50 ASP N N 15 125.462 0.1 . 1 . . . . . . . . 6232 1 203 . 1 1 50 50 ASP H H 1 8.810 0.01 . 1 . . . . . . . . 6232 1 204 . 1 1 50 50 ASP CA C 13 55.765 0.1 . 1 . . . . . . . . 6232 1 205 . 1 1 50 50 ASP HA H 1 4.497 0.01 . 1 . . . . . . . . 6232 1 206 . 1 1 50 50 ASP CB C 13 43.903 0.1 . 1 . . . . . . . . 6232 1 207 . 1 1 50 50 ASP HB2 H 1 2.804 0.01 . 1 . . . . . . . . 6232 1 208 . 1 1 50 50 ASP HB3 H 1 2.113 0.01 . 1 . . . . . . . . 6232 1 209 . 1 1 51 51 LEU N N 15 126.878 0.1 . 1 . . . . . . . . 6232 1 210 . 1 1 51 51 LEU H H 1 8.411 0.01 . 1 . . . . . . . . 6232 1 211 . 1 1 51 51 LEU CA C 13 56.267 0.1 . 1 . . . . . . . . 6232 1 212 . 1 1 51 51 LEU CB C 13 43.199 0.1 . 1 . . . . . . . . 6232 1 213 . 1 1 52 52 SER N N 15 119.677 0.1 . 1 . . . . . . . . 6232 1 214 . 1 1 52 52 SER H H 1 8.836 0.01 . 1 . . . . . . . . 6232 1 215 . 1 1 52 52 SER CA C 13 65.725 0.1 . 1 . . . . . . . . 6232 1 216 . 1 1 53 53 SER N N 15 114.768 0.1 . 1 . . . . . . . . 6232 1 217 . 1 1 53 53 SER H H 1 8.967 0.01 . 1 . . . . . . . . 6232 1 218 . 1 1 53 53 SER CA C 13 59.944 0.1 . 1 . . . . . . . . 6232 1 219 . 1 1 54 54 VAL N N 15 123.765 0.1 . 1 . . . . . . . . 6232 1 220 . 1 1 54 54 VAL H H 1 7.705 0.01 . 1 . . . . . . . . 6232 1 221 . 1 1 54 54 VAL CA C 13 64.954 0.1 . 1 . . . . . . . . 6232 1 222 . 1 1 54 54 VAL CB C 13 34.702 0.1 . 1 . . . . . . . . 6232 1 223 . 1 1 55 55 SER N N 15 121.877 0.1 . 1 . . . . . . . . 6232 1 224 . 1 1 55 55 SER H H 1 8.714 0.01 . 1 . . . . . . . . 6232 1 225 . 1 1 55 55 SER CA C 13 61.967 0.1 . 1 . . . . . . . . 6232 1 226 . 1 1 55 55 SER CB C 13 67.073 0.1 . 1 . . . . . . . . 6232 1 227 . 1 1 56 56 TYR N N 15 122.457 0.1 . 1 . . . . . . . . 6232 1 228 . 1 1 56 56 TYR H H 1 7.781 0.01 . 1 . . . . . . . . 6232 1 229 . 1 1 56 56 TYR CA C 13 60.137 0.1 . 1 . . . . . . . . 6232 1 230 . 1 1 56 56 TYR HA H 1 4.532 0.01 . 1 . . . . . . . . 6232 1 231 . 1 1 56 56 TYR CB C 13 44.047 0.1 . 1 . . . . . . . . 6232 1 232 . 1 1 56 56 TYR HB2 H 1 2.859 0.01 . 1 . . . . . . . . 6232 1 233 . 1 1 56 56 TYR HB3 H 1 2.623 0.01 . 1 . . . . . . . . 6232 1 234 . 1 1 57 57 MET N N 15 124.776 0.1 . 1 . . . . . . . . 6232 1 235 . 1 1 57 57 MET H H 1 7.159 0.01 . 1 . . . . . . . . 6232 1 236 . 1 1 57 57 MET CA C 13 56.476 0.1 . 1 . . . . . . . . 6232 1 237 . 1 1 57 57 MET CB C 13 40.193 0.1 . 1 . . . . . . . . 6232 1 238 . 1 1 58 58 ASP N N 15 124.698 0.1 . 1 . . . . . . . . 6232 1 239 . 1 1 58 58 ASP H H 1 7.501 0.01 . 1 . . . . . . . . 6232 1 240 . 1 1 58 58 ASP CA C 13 54.549 0.1 . 1 . . . . . . . . 6232 1 241 . 1 1 58 58 ASP HA H 1 4.667 0.01 . 1 . . . . . . . . 6232 1 242 . 1 1 58 58 ASP CB C 13 44.625 0.1 . 1 . . . . . . . . 6232 1 243 . 1 1 58 58 ASP HB2 H 1 3.313 0.01 . 1 . . . . . . . . 6232 1 244 . 1 1 58 58 ASP HB3 H 1 2.715 0.01 . 1 . . . . . . . . 6232 1 245 . 1 1 59 59 SEP N N 15 116.146 0.1 . 1 . . . . . . . . 6232 1 246 . 1 1 59 59 SEP H H 1 10.049 0.01 . 1 . . . . . . . . 6232 1 247 . 1 1 59 59 SEP CA C 13 63.701 0.1 . 1 . . . . . . . . 6232 1 248 . 1 1 59 59 SEP CB C 13 67.073 0.1 . 1 . . . . . . . . 6232 1 249 . 1 1 60 60 ALA N N 15 125.644 0.1 . 1 . . . . . . . . 6232 1 250 . 1 1 60 60 ALA H H 1 7.794 0.01 . 1 . . . . . . . . 6232 1 251 . 1 1 60 60 ALA CA C 13 57.054 0.1 . 1 . . . . . . . . 6232 1 252 . 1 1 60 60 ALA HA H 1 4.031 0.01 . 1 . . . . . . . . 6232 1 253 . 1 1 60 60 ALA HB1 H 1 1.360 0.01 . 1 . . . . . . . . 6232 1 254 . 1 1 60 60 ALA HB2 H 1 1.360 0.01 . 1 . . . . . . . . 6232 1 255 . 1 1 60 60 ALA HB3 H 1 1.360 0.01 . 1 . . . . . . . . 6232 1 256 . 1 1 60 60 ALA CB C 13 20.057 0.1 . 1 . . . . . . . . 6232 1 257 . 1 1 61 61 GLY N N 15 110.645 0.1 . 1 . . . . . . . . 6232 1 258 . 1 1 61 61 GLY H H 1 8.714 0.01 . 1 . . . . . . . . 6232 1 259 . 1 1 61 61 GLY CA C 13 50.406 0.1 . 1 . . . . . . . . 6232 1 260 . 1 1 62 62 LEU N N 15 122.376 0.1 . 1 . . . . . . . . 6232 1 261 . 1 1 62 62 LEU H H 1 8.137 0.01 . 1 . . . . . . . . 6232 1 262 . 1 1 62 62 LEU CA C 13 60.522 0.1 . 1 . . . . . . . . 6232 1 263 . 1 1 62 62 LEU CB C 13 44.625 0.1 . 1 . . . . . . . . 6232 1 264 . 1 1 63 63 GLY N N 15 102.558 0.1 . 1 . . . . . . . . 6232 1 265 . 1 1 63 63 GLY H H 1 7.995 0.01 . 1 . . . . . . . . 6232 1 266 . 1 1 63 63 GLY CA C 13 49.924 0.1 . 1 . . . . . . . . 6232 1 267 . 1 1 64 64 THR N N 15 117.469 0.1 . 1 . . . . . . . . 6232 1 268 . 1 1 64 64 THR H H 1 7.862 0.01 . 1 . . . . . . . . 6232 1 269 . 1 1 64 64 THR CA C 13 70.156 0.1 . 1 . . . . . . . . 6232 1 270 . 1 1 64 64 THR CB C 13 70.44 0.1 . 1 . . . . . . . . 6232 1 271 . 1 1 65 65 LEU N N 15 120.992 0.1 . 1 . . . . . . . . 6232 1 272 . 1 1 65 65 LEU H H 1 8.048 0.01 . 1 . . . . . . . . 6232 1 273 . 1 1 65 65 LEU CA C 13 61.196 0.1 . 1 . . . . . . . . 6232 1 274 . 1 1 65 65 LEU CB C 13 44.143 0.1 . 1 . . . . . . . . 6232 1 275 . 1 1 66 66 VAL N N 15 116.306 0.1 . 1 . . . . . . . . 6232 1 276 . 1 1 66 66 VAL H H 1 7.398 0.01 . 1 . . . . . . . . 6232 1 277 . 1 1 66 66 VAL CA C 13 69.289 0.1 . 1 . . . . . . . . 6232 1 278 . 1 1 66 66 VAL CB C 13 33.835 0.1 . 1 . . . . . . . . 6232 1 279 . 1 1 67 67 VAL N N 15 120.695 0.1 . 1 . . . . . . . . 6232 1 280 . 1 1 67 67 VAL H H 1 7.644 0.01 . 1 . . . . . . . . 6232 1 281 . 1 1 67 67 VAL CA C 13 69.289 0.1 . 1 . . . . . . . . 6232 1 282 . 1 1 67 67 VAL CB C 13 33.738 0.1 . 1 . . . . . . . . 6232 1 283 . 1 1 68 68 ILE N N 15 119.262 0.1 . 1 . . . . . . . . 6232 1 284 . 1 1 68 68 ILE H H 1 8.125 0.01 . 1 . . . . . . . . 6232 1 285 . 1 1 68 68 ILE CA C 13 65.917 0.1 . 1 . . . . . . . . 6232 1 286 . 1 1 68 68 ILE CB C 13 39.230 0.1 . 1 . . . . . . . . 6232 1 287 . 1 1 69 69 LEU N N 15 121.145 0.1 . 1 . . . . . . . . 6232 1 288 . 1 1 69 69 LEU H H 1 7.829 0.01 . 1 . . . . . . . . 6232 1 289 . 1 1 69 69 LEU CA C 13 60.715 0.1 . 1 . . . . . . . . 6232 1 290 . 1 1 69 69 LEU CB C 13 43.854 0.1 . 1 . . . . . . . . 6232 1 291 . 1 1 70 70 LYS N N 15 119.194 0.1 . 1 . . . . . . . . 6232 1 292 . 1 1 70 70 LYS H H 1 7.825 0.01 . 1 . . . . . . . . 6232 1 293 . 1 1 70 70 LYS CA C 13 63.316 0.1 . 1 . . . . . . . . 6232 1 294 . 1 1 70 70 LYS CB C 13 32.486 0.1 . 1 . . . . . . . . 6232 1 295 . 1 1 71 71 ASP N N 15 120.014 0.1 . 1 . . . . . . . . 6232 1 296 . 1 1 71 71 ASP H H 1 8.074 0.01 . 1 . . . . . . . . 6232 1 297 . 1 1 71 71 ASP CA C 13 60.087 0.1 . 1 . . . . . . . . 6232 1 298 . 1 1 71 71 ASP HA H 1 4.281 0.01 . 1 . . . . . . . . 6232 1 299 . 1 1 71 71 ASP CB C 13 42.882 0.1 . 1 . . . . . . . . 6232 1 300 . 1 1 71 71 ASP HB2 H 1 2.751 0.01 . 1 . . . . . . . . 6232 1 301 . 1 1 71 71 ASP HB3 H 1 2.331 0.01 . 1 . . . . . . . . 6232 1 302 . 1 1 72 72 ALA N N 15 123.443 0.1 . 1 . . . . . . . . 6232 1 303 . 1 1 72 72 ALA H H 1 8.870 0.01 . 1 . . . . . . . . 6232 1 304 . 1 1 72 72 ALA CA C 13 58.306 0.1 . 1 . . . . . . . . 6232 1 305 . 1 1 72 72 ALA HA H 1 3.752 0.01 . 1 . . . . . . . . 6232 1 306 . 1 1 72 72 ALA HB1 H 1 1.351 0.01 . 1 . . . . . . . . 6232 1 307 . 1 1 72 72 ALA HB2 H 1 1.351 0.01 . 1 . . . . . . . . 6232 1 308 . 1 1 72 72 ALA HB3 H 1 1.351 0.01 . 1 . . . . . . . . 6232 1 309 . 1 1 72 72 ALA CB C 13 20.057 0.1 . 1 . . . . . . . . 6232 1 310 . 1 1 73 73 LYS N N 15 117.692 0.1 . 1 . . . . . . . . 6232 1 311 . 1 1 73 73 LYS H H 1 8.566 0.01 . 1 . . . . . . . . 6232 1 312 . 1 1 73 73 LYS CA C 13 61.100 0.1 . 1 . . . . . . . . 6232 1 313 . 1 1 73 73 LYS CB C 13 34.316 0.1 . 1 . . . . . . . . 6232 1 314 . 1 1 74 74 ILE N N 15 120.350 0.1 . 1 . . . . . . . . 6232 1 315 . 1 1 74 74 ILE H H 1 8.668 0.01 . 1 . . . . . . . . 6232 1 316 . 1 1 74 74 ILE CA C 13 67.073 0.1 . 1 . . . . . . . . 6232 1 317 . 1 1 74 74 ILE CB C 13 40.097 0.1 . 1 . . . . . . . . 6232 1 318 . 1 1 75 75 ASN N N 15 115.987 0.1 . 1 . . . . . . . . 6232 1 319 . 1 1 75 75 ASN H H 1 7.353 0.01 . 1 . . . . . . . . 6232 1 320 . 1 1 75 75 ASN CA C 13 56.476 0.1 . 1 . . . . . . . . 6232 1 321 . 1 1 75 75 ASN HA H 1 4.728 0.01 . 1 . . . . . . . . 6232 1 322 . 1 1 75 75 ASN CB C 13 42.891 0.1 . 1 . . . . . . . . 6232 1 323 . 1 1 75 75 ASN HB2 H 1 2.790 0.01 . 1 . . . . . . . . 6232 1 324 . 1 1 75 75 ASN HB3 H 1 2.452 0.01 . 1 . . . . . . . . 6232 1 325 . 1 1 76 76 GLY N N 15 108.313 0.1 . 1 . . . . . . . . 6232 1 326 . 1 1 76 76 GLY H H 1 7.801 0.01 . 1 . . . . . . . . 6232 1 327 . 1 1 76 76 GLY CA C 13 49.539 0.1 . 1 . . . . . . . . 6232 1 328 . 1 1 77 77 LYS N N 15 117.120 0.1 . 1 . . . . . . . . 6232 1 329 . 1 1 77 77 LYS H H 1 8.427 0.01 . 1 . . . . . . . . 6232 1 330 . 1 1 77 77 LYS CA C 13 55.994 0.1 . 1 . . . . . . . . 6232 1 331 . 1 1 77 77 LYS CB C 13 36.629 0.1 . 1 . . . . . . . . 6232 1 332 . 1 1 78 78 GLU N N 15 122.063 0.1 . 1 . . . . . . . . 6232 1 333 . 1 1 78 78 GLU H H 1 8.577 0.01 . 1 . . . . . . . . 6232 1 334 . 1 1 78 78 GLU CA C 13 58.306 0.1 . 1 . . . . . . . . 6232 1 335 . 1 1 78 78 GLU CB C 13 34.124 0.1 . 1 . . . . . . . . 6232 1 336 . 1 1 79 79 PHE N N 15 127.346 0.1 . 1 . . . . . . . . 6232 1 337 . 1 1 79 79 PHE H H 1 8.542 0.01 . 1 . . . . . . . . 6232 1 338 . 1 1 79 79 PHE CA C 13 58.499 0.1 . 1 . . . . . . . . 6232 1 339 . 1 1 79 79 PHE HA H 1 5.547 0.01 . 1 . . . . . . . . 6232 1 340 . 1 1 79 79 PHE CB C 13 44.625 0.1 . 1 . . . . . . . . 6232 1 341 . 1 1 79 79 PHE HB2 H 1 3.126 0.01 . 1 . . . . . . . . 6232 1 342 . 1 1 79 79 PHE HB3 H 1 2.599 0.01 . 1 . . . . . . . . 6232 1 343 . 1 1 80 80 ILE N N 15 129.965 0.1 . 1 . . . . . . . . 6232 1 344 . 1 1 80 80 ILE H H 1 8.701 0.01 . 1 . . . . . . . . 6232 1 345 . 1 1 80 80 ILE CA C 13 62.256 0.1 . 1 . . . . . . . . 6232 1 346 . 1 1 80 80 ILE CB C 13 45.011 0.1 . 1 . . . . . . . . 6232 1 347 . 1 1 81 81 LEU N N 15 123.873 0.1 . 1 . . . . . . . . 6232 1 348 . 1 1 81 81 LEU H H 1 8.514 0.01 . 1 . . . . . . . . 6232 1 349 . 1 1 81 81 LEU CA C 13 55.416 0.1 . 1 . . . . . . . . 6232 1 350 . 1 1 81 81 LEU CB C 13 46.648 0.1 . 1 . . . . . . . . 6232 1 351 . 1 1 82 82 SER N N 15 114.168 0.1 . 1 . . . . . . . . 6232 1 352 . 1 1 82 82 SER H H 1 8.403 0.01 . 1 . . . . . . . . 6232 1 353 . 1 1 82 82 SER CA C 13 58.884 0.1 . 1 . . . . . . . . 6232 1 354 . 1 1 82 82 SER CB C 13 69.675 0.1 . 1 . . . . . . . . 6232 1 355 . 1 1 83 83 SER N N 15 115.312 0.1 . 1 . . . . . . . . 6232 1 356 . 1 1 83 83 SER H H 1 7.592 0.01 . 1 . . . . . . . . 6232 1 357 . 1 1 83 83 SER CA C 13 60.040 0.1 . 1 . . . . . . . . 6232 1 358 . 1 1 83 83 SER CB C 13 63.701 0.1 . 1 . . . . . . . . 6232 1 359 . 1 1 84 84 LEU N N 15 118.601 0.1 . 1 . . . . . . . . 6232 1 360 . 1 1 84 84 LEU H H 1 8.199 0.01 . 1 . . . . . . . . 6232 1 361 . 1 1 84 84 LEU CA C 13 58.402 0.1 . 1 . . . . . . . . 6232 1 362 . 1 1 84 84 LEU CB C 13 45.107 0.1 . 1 . . . . . . . . 6232 1 363 . 1 1 85 85 LYS N N 15 123.397 0.1 . 1 . . . . . . . . 6232 1 364 . 1 1 85 85 LYS H H 1 9.328 0.01 . 1 . . . . . . . . 6232 1 365 . 1 1 85 85 LYS CA C 13 58.276 0.1 . 1 . . . . . . . . 6232 1 366 . 1 1 85 85 LYS CB C 13 36.182 0.1 . 1 . . . . . . . . 6232 1 367 . 1 1 87 87 SER N N 15 117.535 0.1 . 1 . . . . . . . . 6232 1 368 . 1 1 87 87 SER H H 1 8.343 0.01 . 1 . . . . . . . . 6232 1 369 . 1 1 87 87 SER CA C 13 64.524 0.1 . 1 . . . . . . . . 6232 1 370 . 1 1 88 88 ILE N N 15 121.032 0.1 . 1 . . . . . . . . 6232 1 371 . 1 1 88 88 ILE H H 1 7.132 0.01 . 1 . . . . . . . . 6232 1 372 . 1 1 88 88 ILE CA C 13 65.067 0.1 . 1 . . . . . . . . 6232 1 373 . 1 1 88 88 ILE CB C 13 39.623 0.1 . 1 . . . . . . . . 6232 1 374 . 1 1 89 89 SER N N 15 115.743 0.1 . 1 . . . . . . . . 6232 1 375 . 1 1 89 89 SER H H 1 8.398 0.01 . 1 . . . . . . . . 6232 1 376 . 1 1 89 89 SER CA C 13 64.433 0.1 . 1 . . . . . . . . 6232 1 377 . 1 1 90 90 ARG N N 15 118.533 0.1 . 1 . . . . . . . . 6232 1 378 . 1 1 90 90 ARG H H 1 8.437 0.01 . 1 . . . . . . . . 6232 1 379 . 1 1 90 90 ARG CA C 13 62.079 0.1 . 1 . . . . . . . . 6232 1 380 . 1 1 90 90 ARG CB C 13 32.741 0.1 . 1 . . . . . . . . 6232 1 381 . 1 1 91 91 ILE N N 15 118.181 0.1 . 1 . . . . . . . . 6232 1 382 . 1 1 91 91 ILE H H 1 7.080 0.01 . 1 . . . . . . . . 6232 1 383 . 1 1 91 91 ILE CA C 13 65.731 0.1 . 1 . . . . . . . . 6232 1 384 . 1 1 91 91 ILE CB C 13 40.372 0.1 . 1 . . . . . . . . 6232 1 385 . 1 1 92 92 LEU N N 15 121.239 0.1 . 1 . . . . . . . . 6232 1 386 . 1 1 92 92 LEU H H 1 7.587 0.01 . 1 . . . . . . . . 6232 1 387 . 1 1 92 92 LEU CA C 13 60.697 0.1 . 1 . . . . . . . . 6232 1 388 . 1 1 92 92 LEU CB C 13 43.031 0.1 . 1 . . . . . . . . 6232 1 389 . 1 1 93 93 LYS N N 15 117.894 0.1 . 1 . . . . . . . . 6232 1 390 . 1 1 93 93 LYS H H 1 8.154 0.01 . 1 . . . . . . . . 6232 1 391 . 1 1 93 93 LYS CA C 13 61.742 0.1 . 1 . . . . . . . . 6232 1 392 . 1 1 93 93 LYS CB C 13 34.863 0.1 . 1 . . . . . . . . 6232 1 393 . 1 1 94 94 LEU N N 15 120.951 0.1 . 1 . . . . . . . . 6232 1 394 . 1 1 94 94 LEU H H 1 8.024 0.01 . 1 . . . . . . . . 6232 1 395 . 1 1 94 94 LEU CA C 13 60.317 0.1 . 1 . . . . . . . . 6232 1 396 . 1 1 94 94 LEU CB C 13 45.501 0.1 . 1 . . . . . . . . 6232 1 397 . 1 1 95 95 THR N N 15 102.954 0.1 . 1 . . . . . . . . 6232 1 398 . 1 1 95 95 THR H H 1 7.114 0.01 . 1 . . . . . . . . 6232 1 399 . 1 1 95 95 THR CA C 13 64.211 0.1 . 1 . . . . . . . . 6232 1 400 . 1 1 95 95 THR CB C 13 70.43 0.1 . 1 . . . . . . . . 6232 1 401 . 1 1 96 96 HIS N N 15 109.742 0.1 . 1 . . . . . . . . 6232 1 402 . 1 1 96 96 HIS H H 1 7.285 0.01 . 1 . . . . . . . . 6232 1 403 . 1 1 96 96 HIS CA C 13 60.032 0.1 . 1 . . . . . . . . 6232 1 404 . 1 1 96 96 HIS HA H 1 4.508 0.01 . 1 . . . . . . . . 6232 1 405 . 1 1 96 96 HIS CB C 13 29.640 0.1 . 1 . . . . . . . . 6232 1 406 . 1 1 96 96 HIS HB2 H 1 3.791 0.01 . 1 . . . . . . . . 6232 1 407 . 1 1 96 96 HIS HB3 H 1 3.367 0.01 . 1 . . . . . . . . 6232 1 408 . 1 1 97 97 LEU N N 15 119.397 0.1 . 1 . . . . . . . . 6232 1 409 . 1 1 97 97 LEU H H 1 8.199 0.01 . 1 . . . . . . . . 6232 1 410 . 1 1 97 97 LEU CA C 13 60.032 0.1 . 1 . . . . . . . . 6232 1 411 . 1 1 97 97 LEU CB C 13 44.836 0.1 . 1 . . . . . . . . 6232 1 412 . 1 1 98 98 ASP N N 15 117.961 0.1 . 1 . . . . . . . . 6232 1 413 . 1 1 98 98 ASP H H 1 8.599 0.01 . 1 . . . . . . . . 6232 1 414 . 1 1 98 98 ASP CA C 13 58.228 0.1 . 1 . . . . . . . . 6232 1 415 . 1 1 98 98 ASP HA H 1 4.209 0.01 . 1 . . . . . . . . 6232 1 416 . 1 1 98 98 ASP CB C 13 41.350 0.1 . 1 . . . . . . . . 6232 1 417 . 1 1 98 98 ASP HB2 H 1 2.748 0.01 . 1 . . . . . . . . 6232 1 418 . 1 1 98 98 ASP HB3 H 1 2.132 0.01 . 1 . . . . . . . . 6232 1 419 . 1 1 99 99 LYS N N 15 116.287 0.1 . 1 . . . . . . . . 6232 1 420 . 1 1 99 99 LYS H H 1 7.649 0.01 . 1 . . . . . . . . 6232 1 421 . 1 1 99 99 LYS CA C 13 59.944 0.1 . 1 . . . . . . . . 6232 1 422 . 1 1 99 99 LYS CB C 13 35.183 0.1 . 1 . . . . . . . . 6232 1 423 . 1 1 100 100 ILE N N 15 112.930 0.1 . 1 . . . . . . . . 6232 1 424 . 1 1 100 100 ILE H H 1 7.412 0.01 . 1 . . . . . . . . 6232 1 425 . 1 1 100 100 ILE CA C 13 63.799 0.1 . 1 . . . . . . . . 6232 1 426 . 1 1 100 100 ILE CB C 13 41.252 0.1 . 1 . . . . . . . . 6232 1 427 . 1 1 101 101 PHE N N 15 118.669 0.1 . 1 . . . . . . . . 6232 1 428 . 1 1 101 101 PHE H H 1 7.478 0.01 . 1 . . . . . . . . 6232 1 429 . 1 1 101 101 PHE CA C 13 60.177 0.1 . 1 . . . . . . . . 6232 1 430 . 1 1 101 101 PHE HA H 1 4.778 0.01 . 1 . . . . . . . . 6232 1 431 . 1 1 101 101 PHE CB C 13 43.788 0.1 . 1 . . . . . . . . 6232 1 432 . 1 1 101 101 PHE HB2 H 1 2.887 0.01 . 1 . . . . . . . . 6232 1 433 . 1 1 101 101 PHE HB3 H 1 2.625 0.01 . 1 . . . . . . . . 6232 1 434 . 1 1 102 102 LYS N N 15 123.067 0.1 . 1 . . . . . . . . 6232 1 435 . 1 1 102 102 LYS H H 1 8.648 0.01 . 1 . . . . . . . . 6232 1 436 . 1 1 102 102 LYS CA C 13 58.728 0.1 . 1 . . . . . . . . 6232 1 437 . 1 1 102 102 LYS CB C 13 35.097 0.1 . 1 . . . . . . . . 6232 1 438 . 1 1 103 103 ILE N N 15 126.796 0.1 . 1 . . . . . . . . 6232 1 439 . 1 1 103 103 ILE H H 1 8.117 0.01 . 1 . . . . . . . . 6232 1 440 . 1 1 103 103 ILE CA C 13 61.870 0.1 . 1 . . . . . . . . 6232 1 441 . 1 1 103 103 ILE CB C 13 43.433 0.1 . 1 . . . . . . . . 6232 1 442 . 1 1 104 104 THR N N 15 117.244 0.1 . 1 . . . . . . . . 6232 1 443 . 1 1 104 104 THR H H 1 8.999 0.01 . 1 . . . . . . . . 6232 1 444 . 1 1 104 104 THR CA C 13 61.968 0.1 . 1 . . . . . . . . 6232 1 445 . 1 1 104 104 THR CB C 13 70.92 0.1 . 1 . . . . . . . . 6232 1 446 . 1 1 105 105 ASP N N 15 122.840 0.1 . 1 . . . . . . . . 6232 1 447 . 1 1 105 105 ASP H H 1 8.997 0.01 . 1 . . . . . . . . 6232 1 448 . 1 1 105 105 ASP CA C 13 59.909 0.1 . 1 . . . . . . . . 6232 1 449 . 1 1 105 105 ASP HA H 1 4.584 0.01 . 1 . . . . . . . . 6232 1 450 . 1 1 105 105 ASP CB C 13 43.923 0.1 . 1 . . . . . . . . 6232 1 451 . 1 1 105 105 ASP HB2 H 1 2.871 0.01 . 1 . . . . . . . . 6232 1 452 . 1 1 105 105 ASP HB3 H 1 2.697 0.01 . 1 . . . . . . . . 6232 1 453 . 1 1 106 106 THR N N 15 106.730 0.1 . 1 . . . . . . . . 6232 1 454 . 1 1 106 106 THR H H 1 7.553 0.01 . 1 . . . . . . . . 6232 1 455 . 1 1 106 106 THR CA C 13 61.870 0.1 . 1 . . . . . . . . 6232 1 456 . 1 1 106 106 THR CB C 13 72.41 0.1 . 1 . . . . . . . . 6232 1 457 . 1 1 107 107 VAL N N 15 121.228 0.1 . 1 . . . . . . . . 6232 1 458 . 1 1 107 107 VAL H H 1 8.705 0.01 . 1 . . . . . . . . 6232 1 459 . 1 1 107 107 VAL CA C 13 67.512 0.1 . 1 . . . . . . . . 6232 1 460 . 1 1 107 107 VAL CB C 13 34.190 0.1 . 1 . . . . . . . . 6232 1 461 . 1 1 108 108 GLU N N 15 119.980 0.1 . 1 . . . . . . . . 6232 1 462 . 1 1 108 108 GLU H H 1 8.587 0.01 . 1 . . . . . . . . 6232 1 463 . 1 1 108 108 GLU CA C 13 61.967 0.1 . 1 . . . . . . . . 6232 1 464 . 1 1 108 108 GLU CB C 13 31.426 0.1 . 1 . . . . . . . . 6232 1 465 . 1 1 109 109 GLU N N 15 115.799 0.1 . 1 . . . . . . . . 6232 1 466 . 1 1 109 109 GLU H H 1 7.099 0.01 . 1 . . . . . . . . 6232 1 467 . 1 1 109 109 GLU CA C 13 58.438 0.1 . 1 . . . . . . . . 6232 1 468 . 1 1 109 109 GLU CB C 13 33.724 0.1 . 1 . . . . . . . . 6232 1 469 . 1 1 110 110 ALA N N 15 127.082 0.1 . 1 . . . . . . . . 6232 1 470 . 1 1 110 110 ALA H H 1 7.108 0.01 . 1 . . . . . . . . 6232 1 471 . 1 1 110 110 ALA CA C 13 56.672 0.1 . 1 . . . . . . . . 6232 1 472 . 1 1 110 110 ALA HA H 1 3.819 0.01 . 1 . . . . . . . . 6232 1 473 . 1 1 110 110 ALA HB1 H 1 1.246 0.01 . 1 . . . . . . . . 6232 1 474 . 1 1 110 110 ALA HB2 H 1 1.246 0.01 . 1 . . . . . . . . 6232 1 475 . 1 1 110 110 ALA HB3 H 1 1.246 0.01 . 1 . . . . . . . . 6232 1 476 . 1 1 110 110 ALA CB C 13 23.231 0.1 . 1 . . . . . . . . 6232 1 stop_ save_