data_6496 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6496 _Entry.Title ; Backbone 1H and 15N Chemical Shift Assignments for Chorismate Mutase from Bacillus subtilis in complex with prephenate ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-02-08 _Entry.Accession_date 2005-02-08 _Entry.Last_release_date 2005-05-24 _Entry.Original_release_date 2005-05-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Alexander Eletsky . . . 6496 2 Alexander Kienhofer . . . 6496 3 Donald Hilvert . . . 6496 4 Konstantin Pervushin . . . 6496 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6496 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 220 6496 '15N chemical shifts' 118 6496 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2005-05-24 2005-02-08 original author . 6496 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6494 'BsCM protein in free form' 6496 BMRB 6495 'BsCM protein with TSA' 6496 stop_ save_ ############### # Citations # ############### save_main_citation _Citation.Sf_category citations _Citation.Sf_framecode main_citation _Citation.Entry_ID 6496 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15865424 _Citation.Full_citation . _Citation.Title ; Investigation of Ligand Binding and Protein Dynamics in Bacillus subtilis Chorismate Mutase by Transverse Relaxation Optimized Spectroscopy-Nuclear Magnetic Resonance ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 44 _Citation.Journal_issue 18 _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 6788 _Citation.Page_last 6799 _Citation.Year 2005 _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 Alexander Eletsky . . . 6496 1 2 Alexander Kienhofer . . . 6496 1 3 Donald Hilvert . . . 6496 1 4 Konstantin Pervushin . . . 6496 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6496 _Assembly.ID 1 _Assembly.Name 'BsCM trimer' _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 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6496 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 'BsCM polypeptide_A' 1 $BsCM_polypeptide . . . native . . . . . 6496 1 2 'BsCM polypeptide_B' 1 $BsCM_polypeptide . . . native . . . . . 6496 1 3 'BsCM polypeptide_C' 1 $BsCM_polypeptide . . . native . . . . . 6496 1 4 prephenate_A 2 $PRE . . . native . . . . . 6496 1 5 prephenate_B 2 $PRE . . . native . . . . . 6496 1 6 prephenate_C 2 $PRE . . . native . . . . . 6496 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'BsCM trimer' system 6496 1 'BsCM trimer' abbreviation 6496 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BsCM_polypeptide _Entity.Sf_category entity _Entity.Sf_framecode BsCM_polypeptide _Entity.Entry_ID 6496 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name BsCM _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 ; MMIRGIRGATTVERDTEEEI LQKTKQLLEKIIEENHTKPE DVVQMLLSATPDLHAVFPAK AVRELSGWQYVPVTCMQEMD VTGGLKKCIRVMMTVQTDVP QDQIRHVYLEKAVVLRPDLS LTKNTEL ; _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 127 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _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 6494 . BsCM_polypeptide . . . . . 100.00 127 100.00 100.00 2.98e-86 . . . . 6496 1 2 no BMRB 6495 . BsCM_polypeptide . . . . . 100.00 127 100.00 100.00 2.98e-86 . . . . 6496 1 3 no PDB 1COM . "The Monofunctional Chorismate Mutase From Bacillus Subtilis: Structure Determination Of Chorismate Mutase And Its Complexes Wit" . . . . . 100.00 127 100.00 100.00 2.98e-86 . . . . 6496 1 4 no PDB 1DBF . "Chorismate Mutase From Bacillus Subtilis At 1.30 Angstrom" . . . . . 100.00 127 100.00 100.00 2.98e-86 . . . . 6496 1 5 no PDB 1FNJ . "Crystal Structure Analysis Of Chorismate Mutase Mutant C88sR90K" . . . . . 100.00 127 97.64 98.43 1.71e-83 . . . . 6496 1 6 no PDB 1FNK . "Crystal Structure Analysis Of Chorismate Mutase Mutant C88kR90S" . . . . . 100.00 127 97.64 97.64 1.18e-82 . . . . 6496 1 7 no PDB 2CHS . "Crystal Structures Of The Monofunctional Chorismate Mutase From Bacillus Subtilis And Its Complex With A Transition State Analo" . . . . . 100.00 127 100.00 100.00 2.98e-86 . . . . 6496 1 8 no PDB 2CHT . "Crystal Structures Of The Monofunctional Chorismate Mutase From Bacillus Subtilis And Its Complex With A Transition State Analo" . . . . . 100.00 127 100.00 100.00 2.98e-86 . . . . 6496 1 9 no PDB 3ZO8 . "Wild-type Chorismate Mutase Of Bacillus Subtilis At 1.6 A Resolution" . . . . . 100.00 127 100.00 100.00 2.98e-86 . . . . 6496 1 10 no PDB 3ZOP . "Arg90cit Chorismate Mutase Of Bacillus Subtilis At 1.6 A Resolution" . . . . . 100.00 127 98.43 99.21 1.08e-84 . . . . 6496 1 11 no PDB 3ZP4 . "Arg90cit Chorismate Mutase Of Bacillus Subtilis In Complex With A Transition State Analog" . . . . . 100.00 127 98.43 99.21 1.08e-84 . . . . 6496 1 12 no PDB 3ZP7 . "Arg90cit Chorismate Mutase Of Bacillus Subtilis In Complex With Chorismate And Prephenate" . . . . . 100.00 127 98.43 99.21 1.08e-84 . . . . 6496 1 13 no DBJ BAI85767 . "chorismate mutase [Bacillus subtilis subsp. natto BEST195]" . . . . . 100.00 134 100.00 100.00 2.82e-86 . . . . 6496 1 14 no DBJ BAM52750 . "chorismate mutase [Bacillus subtilis BEST7613]" . . . . . 100.00 127 99.21 99.21 1.39e-85 . . . . 6496 1 15 no DBJ BAM58325 . "chorismate mutase [Bacillus subtilis BEST7003]" . . . . . 99.21 126 99.21 99.21 1.05e-84 . . . . 6496 1 16 no DBJ GAK79439 . "chorismate mutase [Bacillus subtilis Miyagi-4]" . . . . . 100.00 127 100.00 100.00 2.98e-86 . . . . 6496 1 17 no EMBL CAB14185 . "chorismate mutase [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 100.00 127 99.21 99.21 1.39e-85 . . . . 6496 1 18 no EMBL CCU58771 . "Chorismate mutase II [Bacillus subtilis E1]" . . . . . 100.00 127 100.00 100.00 2.98e-86 . . . . 6496 1 19 no EMBL CEI57484 . "chorismate mutase AroH [Bacillus subtilis]" . . . . . 100.00 127 99.21 99.21 1.39e-85 . . . . 6496 1 20 no EMBL CEJ77906 . "chorismate mutase AroH [Bacillus sp.]" . . . . . 100.00 127 99.21 99.21 1.39e-85 . . . . 6496 1 21 no GB AAA20861 . "AroH [Bacillus subtilis]" . . . . . 100.00 127 99.21 99.21 1.39e-85 . . . . 6496 1 22 no GB AAA22249 . "chorismate mutase (aroH) [Bacillus subtilis]" . . . . . 100.00 127 100.00 100.00 2.98e-86 . . . . 6496 1 23 no GB ABN05305 . "chorismate mutase [Bacillus subtilis]" . . . . . 100.00 127 99.21 99.21 1.39e-85 . . . . 6496 1 24 no GB ABN05308 . "chorismate mutase [Bacillus subtilis]" . . . . . 100.00 127 99.21 99.21 1.39e-85 . . . . 6496 1 25 no GB ABN13175 . "chorismate mutase [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 99.21 126 99.21 99.21 1.05e-84 . . . . 6496 1 26 no REF NP_390150 . "chorismate mutase AroH [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 100.00 127 99.21 99.21 1.39e-85 . . . . 6496 1 27 no REF WP_003230594 . "chorismate mutase [Bacillus subtilis]" . . . . . 100.00 134 100.00 100.00 2.82e-86 . . . . 6496 1 28 no REF WP_004398096 . "chorismate mutase [Bacillus subtilis]" . . . . . 100.00 127 97.64 99.21 2.53e-84 . . . . 6496 1 29 no REF WP_004398675 . "MULTISPECIES: chorismate mutase [Bacillales]" . . . . . 100.00 127 100.00 100.00 2.98e-86 . . . . 6496 1 30 no REF WP_009967606 . "chorismate mutase [Bacillus subtilis]" . . . . . 100.00 127 99.21 99.21 1.39e-85 . . . . 6496 1 31 no SP P19080 . "RecName: Full=Chorismate mutase AroH; Short=CM [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 100.00 127 99.21 99.21 1.39e-85 . . . . 6496 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID BsCM common 6496 1 BsCM abbreviation 6496 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 . 6496 1 2 . MET . 6496 1 3 . ILE . 6496 1 4 . ARG . 6496 1 5 . GLY . 6496 1 6 . ILE . 6496 1 7 . ARG . 6496 1 8 . GLY . 6496 1 9 . ALA . 6496 1 10 . THR . 6496 1 11 . THR . 6496 1 12 . VAL . 6496 1 13 . GLU . 6496 1 14 . ARG . 6496 1 15 . ASP . 6496 1 16 . THR . 6496 1 17 . GLU . 6496 1 18 . GLU . 6496 1 19 . GLU . 6496 1 20 . ILE . 6496 1 21 . LEU . 6496 1 22 . GLN . 6496 1 23 . LYS . 6496 1 24 . THR . 6496 1 25 . LYS . 6496 1 26 . GLN . 6496 1 27 . LEU . 6496 1 28 . LEU . 6496 1 29 . GLU . 6496 1 30 . LYS . 6496 1 31 . ILE . 6496 1 32 . ILE . 6496 1 33 . GLU . 6496 1 34 . GLU . 6496 1 35 . ASN . 6496 1 36 . HIS . 6496 1 37 . THR . 6496 1 38 . LYS . 6496 1 39 . PRO . 6496 1 40 . GLU . 6496 1 41 . ASP . 6496 1 42 . VAL . 6496 1 43 . VAL . 6496 1 44 . GLN . 6496 1 45 . MET . 6496 1 46 . LEU . 6496 1 47 . LEU . 6496 1 48 . SER . 6496 1 49 . ALA . 6496 1 50 . THR . 6496 1 51 . PRO . 6496 1 52 . ASP . 6496 1 53 . LEU . 6496 1 54 . HIS . 6496 1 55 . ALA . 6496 1 56 . VAL . 6496 1 57 . PHE . 6496 1 58 . PRO . 6496 1 59 . ALA . 6496 1 60 . LYS . 6496 1 61 . ALA . 6496 1 62 . VAL . 6496 1 63 . ARG . 6496 1 64 . GLU . 6496 1 65 . LEU . 6496 1 66 . SER . 6496 1 67 . GLY . 6496 1 68 . TRP . 6496 1 69 . GLN . 6496 1 70 . TYR . 6496 1 71 . VAL . 6496 1 72 . PRO . 6496 1 73 . VAL . 6496 1 74 . THR . 6496 1 75 . CYS . 6496 1 76 . MET . 6496 1 77 . GLN . 6496 1 78 . GLU . 6496 1 79 . MET . 6496 1 80 . ASP . 6496 1 81 . VAL . 6496 1 82 . THR . 6496 1 83 . GLY . 6496 1 84 . GLY . 6496 1 85 . LEU . 6496 1 86 . LYS . 6496 1 87 . LYS . 6496 1 88 . CYS . 6496 1 89 . ILE . 6496 1 90 . ARG . 6496 1 91 . VAL . 6496 1 92 . MET . 6496 1 93 . MET . 6496 1 94 . THR . 6496 1 95 . VAL . 6496 1 96 . GLN . 6496 1 97 . THR . 6496 1 98 . ASP . 6496 1 99 . VAL . 6496 1 100 . PRO . 6496 1 101 . GLN . 6496 1 102 . ASP . 6496 1 103 . GLN . 6496 1 104 . ILE . 6496 1 105 . ARG . 6496 1 106 . HIS . 6496 1 107 . VAL . 6496 1 108 . TYR . 6496 1 109 . LEU . 6496 1 110 . GLU . 6496 1 111 . LYS . 6496 1 112 . ALA . 6496 1 113 . VAL . 6496 1 114 . VAL . 6496 1 115 . LEU . 6496 1 116 . ARG . 6496 1 117 . PRO . 6496 1 118 . ASP . 6496 1 119 . LEU . 6496 1 120 . SER . 6496 1 121 . LEU . 6496 1 122 . THR . 6496 1 123 . LYS . 6496 1 124 . ASN . 6496 1 125 . THR . 6496 1 126 . GLU . 6496 1 127 . LEU . 6496 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 6496 1 . MET 2 2 6496 1 . ILE 3 3 6496 1 . ARG 4 4 6496 1 . GLY 5 5 6496 1 . ILE 6 6 6496 1 . ARG 7 7 6496 1 . GLY 8 8 6496 1 . ALA 9 9 6496 1 . THR 10 10 6496 1 . THR 11 11 6496 1 . VAL 12 12 6496 1 . GLU 13 13 6496 1 . ARG 14 14 6496 1 . ASP 15 15 6496 1 . THR 16 16 6496 1 . GLU 17 17 6496 1 . GLU 18 18 6496 1 . GLU 19 19 6496 1 . ILE 20 20 6496 1 . LEU 21 21 6496 1 . GLN 22 22 6496 1 . LYS 23 23 6496 1 . THR 24 24 6496 1 . LYS 25 25 6496 1 . GLN 26 26 6496 1 . LEU 27 27 6496 1 . LEU 28 28 6496 1 . GLU 29 29 6496 1 . LYS 30 30 6496 1 . ILE 31 31 6496 1 . ILE 32 32 6496 1 . GLU 33 33 6496 1 . GLU 34 34 6496 1 . ASN 35 35 6496 1 . HIS 36 36 6496 1 . THR 37 37 6496 1 . LYS 38 38 6496 1 . PRO 39 39 6496 1 . GLU 40 40 6496 1 . ASP 41 41 6496 1 . VAL 42 42 6496 1 . VAL 43 43 6496 1 . GLN 44 44 6496 1 . MET 45 45 6496 1 . LEU 46 46 6496 1 . LEU 47 47 6496 1 . SER 48 48 6496 1 . ALA 49 49 6496 1 . THR 50 50 6496 1 . PRO 51 51 6496 1 . ASP 52 52 6496 1 . LEU 53 53 6496 1 . HIS 54 54 6496 1 . ALA 55 55 6496 1 . VAL 56 56 6496 1 . PHE 57 57 6496 1 . PRO 58 58 6496 1 . ALA 59 59 6496 1 . LYS 60 60 6496 1 . ALA 61 61 6496 1 . VAL 62 62 6496 1 . ARG 63 63 6496 1 . GLU 64 64 6496 1 . LEU 65 65 6496 1 . SER 66 66 6496 1 . GLY 67 67 6496 1 . TRP 68 68 6496 1 . GLN 69 69 6496 1 . TYR 70 70 6496 1 . VAL 71 71 6496 1 . PRO 72 72 6496 1 . VAL 73 73 6496 1 . THR 74 74 6496 1 . CYS 75 75 6496 1 . MET 76 76 6496 1 . GLN 77 77 6496 1 . GLU 78 78 6496 1 . MET 79 79 6496 1 . ASP 80 80 6496 1 . VAL 81 81 6496 1 . THR 82 82 6496 1 . GLY 83 83 6496 1 . GLY 84 84 6496 1 . LEU 85 85 6496 1 . LYS 86 86 6496 1 . LYS 87 87 6496 1 . CYS 88 88 6496 1 . ILE 89 89 6496 1 . ARG 90 90 6496 1 . VAL 91 91 6496 1 . MET 92 92 6496 1 . MET 93 93 6496 1 . THR 94 94 6496 1 . VAL 95 95 6496 1 . GLN 96 96 6496 1 . THR 97 97 6496 1 . ASP 98 98 6496 1 . VAL 99 99 6496 1 . PRO 100 100 6496 1 . GLN 101 101 6496 1 . ASP 102 102 6496 1 . GLN 103 103 6496 1 . ILE 104 104 6496 1 . ARG 105 105 6496 1 . HIS 106 106 6496 1 . VAL 107 107 6496 1 . TYR 108 108 6496 1 . LEU 109 109 6496 1 . GLU 110 110 6496 1 . LYS 111 111 6496 1 . ALA 112 112 6496 1 . VAL 113 113 6496 1 . VAL 114 114 6496 1 . LEU 115 115 6496 1 . ARG 116 116 6496 1 . PRO 117 117 6496 1 . ASP 118 118 6496 1 . LEU 119 119 6496 1 . SER 120 120 6496 1 . LEU 121 121 6496 1 . THR 122 122 6496 1 . LYS 123 123 6496 1 . ASN 124 124 6496 1 . THR 125 125 6496 1 . GLU 126 126 6496 1 . LEU 127 127 6496 1 stop_ save_ save_PRE _Entity.Sf_category entity _Entity.Sf_framecode PRE _Entity.Entry_ID 6496 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name PRE _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 PRE _Entity.Nonpolymer_comp_label $chem_comp_PRE _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 . PRE . 6496 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 6496 _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 $BsCM_polypeptide . 1423 organism . 'Bacillus subtilis' 'Bacillus subtilis' . . Bacteria . Bacillus subtilis . . . . . . . . . . . . . . . . . . . . . 6496 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 6496 _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 $BsCM_polypeptide . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6496 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PRE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PRE _Chem_comp.Entry_ID 6496 _Chem_comp.ID PRE _Chem_comp.Provenance . _Chem_comp.Name 'PREPHENIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code PRE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PRE _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H10 O6' _Chem_comp.Formula_weight 226.183 _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 1COM _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 10:45:03 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=C(C(=O)O)CC1(C=CC(O)C=C1)C(=O)O SMILES ACDLabs 10.04 6496 PRE O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O SMILES_CANONICAL CACTVS 3.341 6496 PRE O[CH]1C=C[C](CC(=O)C(O)=O)(C=C1)C(O)=O SMILES CACTVS 3.341 6496 PRE C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6496 PRE C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 6496 PRE InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10+ InChI InChI 1.03 6496 PRE FPWMCUPFBRFMLH-XGAOUMNUSA-N InChIKey InChI 1.03 6496 PRE 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 'cis-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 6496 PRE '4-hydroxy-1-(3-hydroxy-2,3-dioxo-propyl)cyclohexa-2,5-diene-1-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6496 PRE 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 C1 . C1 . . C . . N 0 . . . . no no . . . . 104.347 . 23.159 . 44.870 . -0.523 0.245 0.696 1 . 6496 PRE C2 . C2 . . C . . N 0 . . . . no no . . . . 103.593 . 21.870 . 45.097 . -0.379 1.174 1.864 2 . 6496 PRE C3 . C3 . . C . . N 0 . . . . no no . . . . 102.252 . 21.813 . 45.269 . 0.411 0.929 2.864 3 . 6496 PRE C4 . C4 . . C . . N 0 . . . . no no . . . . 101.387 . 23.022 . 45.081 . 1.257 -0.304 2.948 4 . 6496 PRE O4 . O4 . . O . . N 0 . . . . no no . . . . 100.213 . 22.585 . 44.467 . 2.598 0.020 2.576 5 . 6496 PRE C5 . C5 . . C . . N 0 . . . . no no . . . . 102.081 . 24.047 . 44.206 . 0.741 -1.378 2.039 6 . 6496 PRE C6 . C6 . . C . . N 0 . . . . no no . . . . 103.433 . 24.077 . 44.074 . -0.049 -1.134 1.039 7 . 6496 PRE C7 . C7 . . C . . N 0 . . . . no no . . . . 105.712 . 22.884 . 44.189 . -1.973 0.182 0.291 8 . 6496 PRE O71 . O71 . . O . . N 0 . . . . no no . . . . 106.074 . 23.623 . 43.273 . -2.305 0.516 -0.821 9 . 6496 PRE O72 . O72 . . O . . N 0 . . . . no no . . . . 106.427 . 21.936 . 44.560 . -2.896 -0.245 1.167 10 . 6496 PRE C8 . C8 . . C . . N 0 . . . . no no . . . . 104.872 . 23.785 . 46.170 . 0.301 0.782 -0.475 11 . 6496 PRE C1' . C1' . . C . . N 0 . . . . no no . . . . 103.841 . 24.204 . 47.211 . 0.161 -0.145 -1.654 12 . 6496 PRE O1' . O1' . . O . . N 0 . . . . no no . . . . 103.388 . 23.388 . 47.969 . -0.526 -1.134 -1.566 13 . 6496 PRE C2' . C2' . . C . . N 0 . . . . no no . . . . 103.312 . 25.630 . 47.135 . 0.872 0.156 -2.929 14 . 6496 PRE O'L . O'L . . O . . N 0 . . . . no no . . . . 102.206 . 25.871 . 47.603 . 1.563 1.149 -3.017 15 . 6496 PRE O'M . O'M . . O . . N 0 . . . . no no . . . . 103.999 . 26.512 . 46.612 . 0.748 -0.672 -3.982 16 . 6496 PRE H2 . H2 . . H . . N 0 . . . . no no . . . . 104.067 . 20.875 . 45.141 . -0.958 2.085 1.874 17 . 6496 PRE H3 . H3 . . H . . N 0 . . . . no no . . . . 101.876 . 20.815 . 45.552 . 0.461 1.646 3.670 18 . 6496 PRE H4 . H4 . . H . . N 0 . . . . no no . . . . 99.606 . 23.314 . 44.597 . 1.251 -0.672 3.974 19 . 6496 PRE HO4 . HO4 . . H . . N 0 . . . . no no . . . . 99.664 . 23.351 . 44.347 . 3.112 -0.795 2.642 20 . 6496 PRE H5 . H5 . . H . . N 0 . . . . no no . . . . 101.564 . 24.827 . 43.622 . 1.040 -2.399 2.224 21 . 6496 PRE H6 . H6 . . H . . N 0 . . . . no no . . . . 103.778 . 24.825 . 43.341 . -0.379 -1.961 0.428 22 . 6496 PRE HO72 . HO72 . . H . . N 0 . . . . no no . . . . 107.263 . 21.767 . 44.142 . -3.827 -0.285 0.907 23 . 6496 PRE H81 . H81 . . H . . N 0 . . . . no no . . . . 105.612 . 23.096 . 46.639 . -0.059 1.774 -0.749 24 . 6496 PRE H82 . H82 . . H . . N 0 . . . . no no . . . . 105.524 . 24.655 . 45.924 . 1.349 0.844 -0.184 25 . 6496 PRE HO2' . HO2' . . H . . N 0 . . . . no no . . . . 103.669 . 27.401 . 46.564 . 1.209 -0.476 -4.809 26 . 6496 PRE 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 C1 C2 no N 1 . 6496 PRE 2 . SING C1 C6 no N 2 . 6496 PRE 3 . SING C1 C7 no N 3 . 6496 PRE 4 . SING C1 C8 no N 4 . 6496 PRE 5 . DOUB C2 C3 no N 5 . 6496 PRE 6 . SING C2 H2 no N 6 . 6496 PRE 7 . SING C3 C4 no N 7 . 6496 PRE 8 . SING C3 H3 no N 8 . 6496 PRE 9 . SING C4 O4 no N 9 . 6496 PRE 10 . SING C4 C5 no N 10 . 6496 PRE 11 . SING C4 H4 no N 11 . 6496 PRE 12 . SING O4 HO4 no N 12 . 6496 PRE 13 . DOUB C5 C6 no N 13 . 6496 PRE 14 . SING C5 H5 no N 14 . 6496 PRE 15 . SING C6 H6 no N 15 . 6496 PRE 16 . DOUB C7 O71 no N 16 . 6496 PRE 17 . SING C7 O72 no N 17 . 6496 PRE 18 . SING O72 HO72 no N 18 . 6496 PRE 19 . SING C8 C1' no N 19 . 6496 PRE 20 . SING C8 H81 no N 20 . 6496 PRE 21 . SING C8 H82 no N 21 . 6496 PRE 22 . DOUB C1' O1' no N 22 . 6496 PRE 23 . SING C1' C2' no N 23 . 6496 PRE 24 . DOUB C2' O'L no N 24 . 6496 PRE 25 . SING C2' O'M no N 25 . 6496 PRE 26 . SING O'M HO2' no N 26 . 6496 PRE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_TL_BsCM _Sample.Sf_category sample _Sample.Sf_framecode TL_BsCM _Sample.Entry_ID 6496 _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 BsCM '[U-2H; U-13C; U-15N]' . . 1 $BsCM_polypeptide . . . . . mM . . . . 6496 1 2 . . . . 2 $PRE . . . . . . . . . . 6496 1 stop_ save_ save_DL-BsCM _Sample.Sf_category sample _Sample.Sf_framecode DL-BsCM _Sample.Entry_ID 6496 _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 BsCM '[U-13C; U-15N; U-<35% 2H]' . . 1 $BsCM_polypeptide . . . . . mM . . . . 6496 2 2 . . . . 2 $PRE . . . . . . . . . . 6496 2 stop_ save_ save_15N_BsCM_PRE _Sample.Sf_category sample _Sample.Sf_framecode 15N_BsCM_PRE _Sample.Entry_ID 6496 _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 BsCM '[U-95% 15N]' . . 1 $BsCM_polypeptide . . . . . mM . . . . 6496 3 2 . . . . 2 $PRE . . . . . . . . . . 6496 3 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6496 _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 7.5 0.1 pH 6496 1 temperature 293 0.1 K 6496 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer _NMR_spectrometer.Entry_ID 6496 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer . _NMR_spectrometer.Model . _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength . save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6496 _NMR_spectrometer_list.ID 1 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 6496 _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 NOESY-TROSY . . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $spectrometer . . . . . . . . . . . . . . . . 6496 1 2 TOCSY-TROSY . . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $spectrometer . . . . . . . . . . . . . . . . 6496 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 6496 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name NOESY-TROSY _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 _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 6496 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name TOCSY-TROSY _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 _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_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6496 _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 . . . . . . . . . 6496 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6496 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6496 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_Backbone_chemical_shifts_of_BsCM_in_complex_with_prephenate _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Backbone_chemical_shifts_of_BsCM_in_complex_with_prephenate _Assigned_chem_shift_list.Entry_ID 6496 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 NOESY-TROSY . . . 6496 1 2 TOCSY-TROSY . . . 6496 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 MET H H 1 8.430 0.010 . 1 . . . . . . . . 6496 1 2 . 1 1 2 2 MET N N 15 125.000 0.050 . 1 . . . . . . . . 6496 1 3 . 1 1 2 2 MET HA H 1 4.440 0.010 . 1 . . . . . . . . 6496 1 4 . 1 1 3 3 ILE H H 1 7.910 0.010 . 1 . . . . . . . . 6496 1 5 . 1 1 3 3 ILE N N 15 118.600 0.050 . 1 . . . . . . . . 6496 1 6 . 1 1 3 3 ILE HA H 1 5.310 0.010 . 1 . . . . . . . . 6496 1 7 . 1 1 4 4 ARG H H 1 9.360 0.010 . 1 . . . . . . . . 6496 1 8 . 1 1 4 4 ARG N N 15 119.200 0.050 . 1 . . . . . . . . 6496 1 9 . 1 1 4 4 ARG HA H 1 4.850 0.010 . 1 . . . . . . . . 6496 1 10 . 1 1 5 5 GLY H H 1 8.080 0.010 . 1 . . . . . . . . 6496 1 11 . 1 1 5 5 GLY N N 15 107.300 0.050 . 1 . . . . . . . . 6496 1 12 . 1 1 5 5 GLY HA2 H 1 3.530 0.010 . 1 . . . . . . . . 6496 1 13 . 1 1 6 6 ILE H H 1 9.300 0.010 . 1 . . . . . . . . 6496 1 14 . 1 1 6 6 ILE N N 15 122.600 0.050 . 1 . . . . . . . . 6496 1 15 . 1 1 6 6 ILE HA H 1 4.460 0.010 . 1 . . . . . . . . 6496 1 16 . 1 1 7 7 ARG H H 1 12.080 0.010 . 1 . . . . . . . . 6496 1 17 . 1 1 7 7 ARG N N 15 129.200 0.050 . 1 . . . . . . . . 6496 1 18 . 1 1 7 7 ARG HA H 1 5.150 0.010 . 1 . . . . . . . . 6496 1 19 . 1 1 8 8 GLY H H 1 7.760 0.010 . 1 . . . . . . . . 6496 1 20 . 1 1 8 8 GLY N N 15 100.200 0.050 . 1 . . . . . . . . 6496 1 21 . 1 1 8 8 GLY HA2 H 1 3.390 0.010 . 1 . . . . . . . . 6496 1 22 . 1 1 8 8 GLY HA3 H 1 4.870 0.010 . 1 . . . . . . . . 6496 1 23 . 1 1 9 9 ALA H H 1 8.590 0.010 . 1 . . . . . . . . 6496 1 24 . 1 1 9 9 ALA N N 15 124.900 0.050 . 1 . . . . . . . . 6496 1 25 . 1 1 9 9 ALA HA H 1 5.350 0.010 . 1 . . . . . . . . 6496 1 26 . 1 1 10 10 THR H H 1 9.220 0.010 . 1 . . . . . . . . 6496 1 27 . 1 1 10 10 THR N N 15 115.000 0.050 . 1 . . . . . . . . 6496 1 28 . 1 1 10 10 THR HA H 1 5.020 0.010 . 1 . . . . . . . . 6496 1 29 . 1 1 11 11 THR H H 1 8.160 0.010 . 1 . . . . . . . . 6496 1 30 . 1 1 11 11 THR N N 15 112.000 0.050 . 1 . . . . . . . . 6496 1 31 . 1 1 11 11 THR HA H 1 5.740 0.010 . 1 . . . . . . . . 6496 1 32 . 1 1 12 12 VAL H H 1 8.150 0.010 . 1 . . . . . . . . 6496 1 33 . 1 1 12 12 VAL N N 15 108.900 0.050 . 1 . . . . . . . . 6496 1 34 . 1 1 12 12 VAL HA H 1 4.740 0.010 . 1 . . . . . . . . 6496 1 35 . 1 1 13 13 GLU H H 1 9.720 0.010 . 1 . . . . . . . . 6496 1 36 . 1 1 13 13 GLU N N 15 120.100 0.050 . 1 . . . . . . . . 6496 1 37 . 1 1 13 13 GLU HA H 1 4.190 0.010 . 1 . . . . . . . . 6496 1 38 . 1 1 14 14 ARG H H 1 7.760 0.010 . 1 . . . . . . . . 6496 1 39 . 1 1 14 14 ARG N N 15 115.600 0.050 . 1 . . . . . . . . 6496 1 40 . 1 1 14 14 ARG HA H 1 4.430 0.010 . 1 . . . . . . . . 6496 1 41 . 1 1 15 15 ASP H H 1 8.580 0.010 . 1 . . . . . . . . 6496 1 42 . 1 1 15 15 ASP N N 15 118.900 0.050 . 1 . . . . . . . . 6496 1 43 . 1 1 15 15 ASP HA H 1 4.690 0.010 . 1 . . . . . . . . 6496 1 44 . 1 1 16 16 THR H H 1 7.590 0.010 . 1 . . . . . . . . 6496 1 45 . 1 1 16 16 THR N N 15 112.600 0.050 . 1 . . . . . . . . 6496 1 46 . 1 1 16 16 THR HA H 1 4.520 0.010 . 1 . . . . . . . . 6496 1 47 . 1 1 17 17 GLU H H 1 9.190 0.010 . 1 . . . . . . . . 6496 1 48 . 1 1 17 17 GLU N N 15 124.200 0.050 . 1 . . . . . . . . 6496 1 49 . 1 1 17 17 GLU HA H 1 4.470 0.010 . 1 . . . . . . . . 6496 1 50 . 1 1 18 18 GLU H H 1 8.860 0.010 . 1 . . . . . . . . 6496 1 51 . 1 1 18 18 GLU N N 15 115.800 0.050 . 1 . . . . . . . . 6496 1 52 . 1 1 18 18 GLU HA H 1 3.940 0.010 . 1 . . . . . . . . 6496 1 53 . 1 1 19 19 GLU H H 1 7.570 0.010 . 1 . . . . . . . . 6496 1 54 . 1 1 19 19 GLU N N 15 118.700 0.050 . 1 . . . . . . . . 6496 1 55 . 1 1 19 19 GLU HA H 1 4.150 0.010 . 1 . . . . . . . . 6496 1 56 . 1 1 20 20 ILE H H 1 8.200 0.010 . 1 . . . . . . . . 6496 1 57 . 1 1 20 20 ILE N N 15 117.600 0.050 . 1 . . . . . . . . 6496 1 58 . 1 1 20 20 ILE HA H 1 3.490 0.010 . 1 . . . . . . . . 6496 1 59 . 1 1 21 21 LEU H H 1 8.660 0.010 . 1 . . . . . . . . 6496 1 60 . 1 1 21 21 LEU N N 15 119.400 0.050 . 1 . . . . . . . . 6496 1 61 . 1 1 21 21 LEU HA H 1 3.940 0.010 . 1 . . . . . . . . 6496 1 62 . 1 1 22 22 GLN H H 1 8.120 0.010 . 1 . . . . . . . . 6496 1 63 . 1 1 22 22 GLN N N 15 118.600 0.050 . 1 . . . . . . . . 6496 1 64 . 1 1 22 22 GLN HA H 1 3.980 0.010 . 1 . . . . . . . . 6496 1 65 . 1 1 23 23 LYS H H 1 8.720 0.010 . 1 . . . . . . . . 6496 1 66 . 1 1 23 23 LYS N N 15 117.200 0.050 . 1 . . . . . . . . 6496 1 67 . 1 1 23 23 LYS HA H 1 4.110 0.010 . 1 . . . . . . . . 6496 1 68 . 1 1 24 24 THR H H 1 8.220 0.010 . 1 . . . . . . . . 6496 1 69 . 1 1 24 24 THR N N 15 118.400 0.050 . 1 . . . . . . . . 6496 1 70 . 1 1 24 24 THR HA H 1 3.500 0.010 . 1 . . . . . . . . 6496 1 71 . 1 1 25 25 LYS H H 1 8.330 0.010 . 1 . . . . . . . . 6496 1 72 . 1 1 25 25 LYS N N 15 122.300 0.050 . 1 . . . . . . . . 6496 1 73 . 1 1 25 25 LYS HA H 1 3.490 0.010 . 1 . . . . . . . . 6496 1 74 . 1 1 26 26 GLN H H 1 8.060 0.010 . 1 . . . . . . . . 6496 1 75 . 1 1 26 26 GLN N N 15 115.600 0.050 . 1 . . . . . . . . 6496 1 76 . 1 1 26 26 GLN HA H 1 4.070 0.010 . 1 . . . . . . . . 6496 1 77 . 1 1 27 27 LEU H H 1 7.600 0.010 . 1 . . . . . . . . 6496 1 78 . 1 1 27 27 LEU N N 15 120.500 0.050 . 1 . . . . . . . . 6496 1 79 . 1 1 27 27 LEU HA H 1 4.110 0.010 . 1 . . . . . . . . 6496 1 80 . 1 1 28 28 LEU H H 1 8.270 0.010 . 1 . . . . . . . . 6496 1 81 . 1 1 28 28 LEU N N 15 117.700 0.050 . 1 . . . . . . . . 6496 1 82 . 1 1 28 28 LEU HA H 1 3.680 0.010 . 1 . . . . . . . . 6496 1 83 . 1 1 29 29 GLU H H 1 8.850 0.010 . 1 . . . . . . . . 6496 1 84 . 1 1 29 29 GLU N N 15 115.800 0.050 . 1 . . . . . . . . 6496 1 85 . 1 1 29 29 GLU HA H 1 3.680 0.010 . 1 . . . . . . . . 6496 1 86 . 1 1 30 30 LYS H H 1 7.830 0.010 . 1 . . . . . . . . 6496 1 87 . 1 1 30 30 LYS N N 15 120.600 0.050 . 1 . . . . . . . . 6496 1 88 . 1 1 30 30 LYS HA H 1 4.310 0.010 . 1 . . . . . . . . 6496 1 89 . 1 1 31 31 ILE H H 1 8.320 0.010 . 1 . . . . . . . . 6496 1 90 . 1 1 31 31 ILE N N 15 119.900 0.050 . 1 . . . . . . . . 6496 1 91 . 1 1 31 31 ILE HA H 1 3.400 0.010 . 1 . . . . . . . . 6496 1 92 . 1 1 32 32 ILE H H 1 8.560 0.010 . 1 . . . . . . . . 6496 1 93 . 1 1 32 32 ILE N N 15 120.300 0.050 . 1 . . . . . . . . 6496 1 94 . 1 1 32 32 ILE HA H 1 3.700 0.010 . 1 . . . . . . . . 6496 1 95 . 1 1 33 33 GLU H H 1 8.230 0.010 . 1 . . . . . . . . 6496 1 96 . 1 1 33 33 GLU N N 15 120.600 0.050 . 1 . . . . . . . . 6496 1 97 . 1 1 33 33 GLU HA H 1 4.040 0.010 . 1 . . . . . . . . 6496 1 98 . 1 1 34 34 GLU H H 1 8.410 0.010 . 1 . . . . . . . . 6496 1 99 . 1 1 34 34 GLU N N 15 114.900 0.050 . 1 . . . . . . . . 6496 1 100 . 1 1 34 34 GLU HA H 1 4.050 0.010 . 1 . . . . . . . . 6496 1 101 . 1 1 35 35 ASN H H 1 7.820 0.010 . 1 . . . . . . . . 6496 1 102 . 1 1 35 35 ASN N N 15 111.700 0.050 . 1 . . . . . . . . 6496 1 103 . 1 1 35 35 ASN HA H 1 4.060 0.010 . 1 . . . . . . . . 6496 1 104 . 1 1 36 36 HIS H H 1 7.880 0.010 . 1 . . . . . . . . 6496 1 105 . 1 1 36 36 HIS N N 15 119.000 0.050 . 1 . . . . . . . . 6496 1 106 . 1 1 36 36 HIS HA H 1 4.380 0.010 . 1 . . . . . . . . 6496 1 107 . 1 1 37 37 THR H H 1 7.800 0.010 . 1 . . . . . . . . 6496 1 108 . 1 1 37 37 THR N N 15 116.500 0.050 . 1 . . . . . . . . 6496 1 109 . 1 1 37 37 THR HA H 1 3.930 0.010 . 1 . . . . . . . . 6496 1 110 . 1 1 38 38 LYS H H 1 8.940 0.010 . 1 . . . . . . . . 6496 1 111 . 1 1 38 38 LYS N N 15 128.400 0.050 . 1 . . . . . . . . 6496 1 112 . 1 1 38 38 LYS HA H 1 4.790 0.010 . 1 . . . . . . . . 6496 1 113 . 1 1 40 40 GLU H H 1 9.120 0.010 . 1 . . . . . . . . 6496 1 114 . 1 1 40 40 GLU N N 15 115.100 0.050 . 1 . . . . . . . . 6496 1 115 . 1 1 40 40 GLU HA H 1 3.820 0.010 . 1 . . . . . . . . 6496 1 116 . 1 1 41 41 ASP H H 1 7.710 0.010 . 1 . . . . . . . . 6496 1 117 . 1 1 41 41 ASP N N 15 119.100 0.050 . 1 . . . . . . . . 6496 1 118 . 1 1 41 41 ASP HA H 1 4.780 0.010 . 1 . . . . . . . . 6496 1 119 . 1 1 42 42 VAL H H 1 7.700 0.010 . 1 . . . . . . . . 6496 1 120 . 1 1 42 42 VAL N N 15 121.200 0.050 . 1 . . . . . . . . 6496 1 121 . 1 1 42 42 VAL HA H 1 3.990 0.010 . 1 . . . . . . . . 6496 1 122 . 1 1 43 43 VAL H H 1 9.010 0.010 . 1 . . . . . . . . 6496 1 123 . 1 1 43 43 VAL N N 15 128.100 0.050 . 1 . . . . . . . . 6496 1 124 . 1 1 44 44 GLN H H 1 7.330 0.010 . 1 . . . . . . . . 6496 1 125 . 1 1 44 44 GLN N N 15 105.300 0.050 . 1 . . . . . . . . 6496 1 126 . 1 1 45 45 MET H H 1 8.740 0.010 . 1 . . . . . . . . 6496 1 127 . 1 1 45 45 MET N N 15 117.400 0.050 . 1 . . . . . . . . 6496 1 128 . 1 1 45 45 MET HA H 1 5.200 0.010 . 1 . . . . . . . . 6496 1 129 . 1 1 46 46 LEU H H 1 8.290 0.010 . 1 . . . . . . . . 6496 1 130 . 1 1 46 46 LEU N N 15 121.000 0.050 . 1 . . . . . . . . 6496 1 131 . 1 1 46 46 LEU HA H 1 5.470 0.010 . 1 . . . . . . . . 6496 1 132 . 1 1 47 47 LEU H H 1 8.040 0.010 . 1 . . . . . . . . 6496 1 133 . 1 1 47 47 LEU N N 15 122.300 0.050 . 1 . . . . . . . . 6496 1 134 . 1 1 47 47 LEU HA H 1 5.480 0.010 . 1 . . . . . . . . 6496 1 135 . 1 1 48 48 SER H H 1 9.800 0.010 . 1 . . . . . . . . 6496 1 136 . 1 1 48 48 SER N N 15 117.100 0.050 . 1 . . . . . . . . 6496 1 137 . 1 1 48 48 SER HA H 1 6.160 0.010 . 1 . . . . . . . . 6496 1 138 . 1 1 49 49 ALA H H 1 7.830 0.010 . 1 . . . . . . . . 6496 1 139 . 1 1 49 49 ALA N N 15 118.800 0.050 . 1 . . . . . . . . 6496 1 140 . 1 1 49 49 ALA HA H 1 5.540 0.010 . 1 . . . . . . . . 6496 1 141 . 1 1 50 50 THR H H 1 8.080 0.010 . 1 . . . . . . . . 6496 1 142 . 1 1 50 50 THR N N 15 113.700 0.050 . 1 . . . . . . . . 6496 1 143 . 1 1 51 51 PRO HA H 1 8.080 0.010 . 1 . . . . . . . . 6496 1 144 . 1 1 51 51 PRO N N 15 116.600 0.050 . 1 . . . . . . . . 6496 1 145 . 1 1 53 53 LEU H H 1 6.980 0.010 . 1 . . . . . . . . 6496 1 146 . 1 1 53 53 LEU N N 15 119.200 0.050 . 1 . . . . . . . . 6496 1 147 . 1 1 53 53 LEU HA H 1 4.400 0.010 . 1 . . . . . . . . 6496 1 148 . 1 1 54 54 HIS H H 1 10.210 0.010 . 1 . . . . . . . . 6496 1 149 . 1 1 54 54 HIS N N 15 117.200 0.050 . 1 . . . . . . . . 6496 1 150 . 1 1 55 55 ALA H H 1 9.910 0.010 . 1 . . . . . . . . 6496 1 151 . 1 1 55 55 ALA N N 15 123.300 0.050 . 1 . . . . . . . . 6496 1 152 . 1 1 56 56 VAL H H 1 6.990 0.010 . 1 . . . . . . . . 6496 1 153 . 1 1 56 56 VAL N N 15 110.000 0.050 . 1 . . . . . . . . 6496 1 154 . 1 1 56 56 VAL HA H 1 4.060 0.010 . 1 . . . . . . . . 6496 1 155 . 1 1 57 57 PHE H H 1 7.470 0.010 . 1 . . . . . . . . 6496 1 156 . 1 1 57 57 PHE N N 15 121.500 0.050 . 1 . . . . . . . . 6496 1 157 . 1 1 59 59 ALA H H 1 6.000 0.010 . 1 . . . . . . . . 6496 1 158 . 1 1 59 59 ALA N N 15 114.300 0.050 . 1 . . . . . . . . 6496 1 159 . 1 1 59 59 ALA HA H 1 3.570 0.010 . 1 . . . . . . . . 6496 1 160 . 1 1 60 60 LYS H H 1 7.290 0.010 . 1 . . . . . . . . 6496 1 161 . 1 1 60 60 LYS N N 15 117.300 0.050 . 1 . . . . . . . . 6496 1 162 . 1 1 60 60 LYS HA H 1 3.970 0.010 . 1 . . . . . . . . 6496 1 163 . 1 1 61 61 ALA H H 1 7.600 0.010 . 1 . . . . . . . . 6496 1 164 . 1 1 61 61 ALA N N 15 118.400 0.050 . 1 . . . . . . . . 6496 1 165 . 1 1 61 61 ALA HA H 1 3.860 0.010 . 1 . . . . . . . . 6496 1 166 . 1 1 62 62 VAL H H 1 7.320 0.010 . 1 . . . . . . . . 6496 1 167 . 1 1 62 62 VAL N N 15 116.100 0.050 . 1 . . . . . . . . 6496 1 168 . 1 1 62 62 VAL HA H 1 3.080 0.010 . 1 . . . . . . . . 6496 1 169 . 1 1 63 63 ARG H H 1 6.690 0.010 . 1 . . . . . . . . 6496 1 170 . 1 1 63 63 ARG N N 15 111.400 0.050 . 1 . . . . . . . . 6496 1 171 . 1 1 63 63 ARG HA H 1 4.250 0.010 . 1 . . . . . . . . 6496 1 172 . 1 1 64 64 GLU H H 1 7.560 0.010 . 1 . . . . . . . . 6496 1 173 . 1 1 64 64 GLU N N 15 115.000 0.050 . 1 . . . . . . . . 6496 1 174 . 1 1 65 65 LEU H H 1 7.280 0.010 . 1 . . . . . . . . 6496 1 175 . 1 1 65 65 LEU N N 15 120.900 0.050 . 1 . . . . . . . . 6496 1 176 . 1 1 65 65 LEU HA H 1 4.300 0.010 . 1 . . . . . . . . 6496 1 177 . 1 1 66 66 SER H H 1 8.650 0.010 . 1 . . . . . . . . 6496 1 178 . 1 1 66 66 SER N N 15 119.500 0.050 . 1 . . . . . . . . 6496 1 179 . 1 1 68 68 TRP H H 1 8.020 0.010 . 1 . . . . . . . . 6496 1 180 . 1 1 68 68 TRP N N 15 121.100 0.050 . 1 . . . . . . . . 6496 1 181 . 1 1 68 68 TRP HA H 1 4.370 0.010 . 1 . . . . . . . . 6496 1 182 . 1 1 69 69 GLN H H 1 8.610 0.010 . 1 . . . . . . . . 6496 1 183 . 1 1 69 69 GLN N N 15 120.600 0.050 . 1 . . . . . . . . 6496 1 184 . 1 1 69 69 GLN HA H 1 3.700 0.010 . 1 . . . . . . . . 6496 1 185 . 1 1 70 70 TYR H H 1 8.600 0.010 . 1 . . . . . . . . 6496 1 186 . 1 1 70 70 TYR N N 15 114.700 0.050 . 1 . . . . . . . . 6496 1 187 . 1 1 71 71 VAL H H 1 7.190 0.010 . 1 . . . . . . . . 6496 1 188 . 1 1 71 71 VAL N N 15 124.000 0.050 . 1 . . . . . . . . 6496 1 189 . 1 1 71 71 VAL HA H 1 3.980 0.010 . 1 . . . . . . . . 6496 1 190 . 1 1 73 73 VAL H H 1 9.480 0.010 . 1 . . . . . . . . 6496 1 191 . 1 1 73 73 VAL N N 15 122.200 0.050 . 1 . . . . . . . . 6496 1 192 . 1 1 73 73 VAL HA H 1 5.560 0.010 . 1 . . . . . . . . 6496 1 193 . 1 1 74 74 THR H H 1 7.700 0.010 . 1 . . . . . . . . 6496 1 194 . 1 1 74 74 THR N N 15 118.300 0.050 . 1 . . . . . . . . 6496 1 195 . 1 1 74 74 THR HA H 1 4.830 0.010 . 1 . . . . . . . . 6496 1 196 . 1 1 75 75 CYS H H 1 8.170 0.010 . 1 . . . . . . . . 6496 1 197 . 1 1 75 75 CYS N N 15 119.900 0.050 . 1 . . . . . . . . 6496 1 198 . 1 1 75 75 CYS HA H 1 6.050 0.010 . 1 . . . . . . . . 6496 1 199 . 1 1 76 76 MET H H 1 8.110 0.010 . 1 . . . . . . . . 6496 1 200 . 1 1 76 76 MET N N 15 111.500 0.050 . 1 . . . . . . . . 6496 1 201 . 1 1 77 77 GLN H H 1 8.610 0.010 . 1 . . . . . . . . 6496 1 202 . 1 1 77 77 GLN N N 15 119.700 0.050 . 1 . . . . . . . . 6496 1 203 . 1 1 77 77 GLN HA H 1 4.730 0.010 . 1 . . . . . . . . 6496 1 204 . 1 1 78 78 GLU H H 1 8.220 0.010 . 1 . . . . . . . . 6496 1 205 . 1 1 78 78 GLU N N 15 127.700 0.050 . 1 . . . . . . . . 6496 1 206 . 1 1 79 79 MET H H 1 11.810 0.010 . 1 . . . . . . . . 6496 1 207 . 1 1 79 79 MET N N 15 126.900 0.050 . 1 . . . . . . . . 6496 1 208 . 1 1 79 79 MET HA H 1 3.970 0.010 . 1 . . . . . . . . 6496 1 209 . 1 1 80 80 ASP H H 1 9.200 0.010 . 1 . . . . . . . . 6496 1 210 . 1 1 80 80 ASP N N 15 122.000 0.050 . 1 . . . . . . . . 6496 1 211 . 1 1 80 80 ASP HA H 1 4.620 0.010 . 1 . . . . . . . . 6496 1 212 . 1 1 81 81 VAL H H 1 7.150 0.010 . 1 . . . . . . . . 6496 1 213 . 1 1 81 81 VAL N N 15 125.800 0.050 . 1 . . . . . . . . 6496 1 214 . 1 1 81 81 VAL HA H 1 4.460 0.010 . 1 . . . . . . . . 6496 1 215 . 1 1 82 82 THR H H 1 8.870 0.010 . 1 . . . . . . . . 6496 1 216 . 1 1 82 82 THR N N 15 127.700 0.050 . 1 . . . . . . . . 6496 1 217 . 1 1 82 82 THR HA H 1 3.960 0.010 . 1 . . . . . . . . 6496 1 218 . 1 1 84 84 GLY H H 1 8.470 0.010 . 1 . . . . . . . . 6496 1 219 . 1 1 84 84 GLY N N 15 109.300 0.050 . 1 . . . . . . . . 6496 1 220 . 1 1 84 84 GLY HA2 H 1 3.620 0.010 . 1 . . . . . . . . 6496 1 221 . 1 1 84 84 GLY HA3 H 1 4.250 0.010 . 1 . . . . . . . . 6496 1 222 . 1 1 85 85 LEU H H 1 8.330 0.010 . 1 . . . . . . . . 6496 1 223 . 1 1 85 85 LEU N N 15 126.500 0.050 . 1 . . . . . . . . 6496 1 224 . 1 1 85 85 LEU HA H 1 4.210 0.010 . 1 . . . . . . . . 6496 1 225 . 1 1 86 86 LYS H H 1 8.190 0.010 . 1 . . . . . . . . 6496 1 226 . 1 1 86 86 LYS N N 15 126.100 0.050 . 1 . . . . . . . . 6496 1 227 . 1 1 86 86 LYS HA H 1 4.270 0.010 . 1 . . . . . . . . 6496 1 228 . 1 1 87 87 LYS H H 1 9.590 0.010 . 1 . . . . . . . . 6496 1 229 . 1 1 87 87 LYS N N 15 118.900 0.050 . 1 . . . . . . . . 6496 1 230 . 1 1 87 87 LYS HA H 1 4.840 0.010 . 1 . . . . . . . . 6496 1 231 . 1 1 88 88 CYS H H 1 8.460 0.010 . 1 . . . . . . . . 6496 1 232 . 1 1 88 88 CYS N N 15 116.400 0.050 . 1 . . . . . . . . 6496 1 233 . 1 1 88 88 CYS HA H 1 5.150 0.010 . 1 . . . . . . . . 6496 1 234 . 1 1 89 89 ILE H H 1 8.460 0.010 . 1 . . . . . . . . 6496 1 235 . 1 1 89 89 ILE N N 15 132.400 0.050 . 1 . . . . . . . . 6496 1 236 . 1 1 89 89 ILE HA H 1 5.040 0.010 . 1 . . . . . . . . 6496 1 237 . 1 1 90 90 ARG H H 1 8.910 0.010 . 1 . . . . . . . . 6496 1 238 . 1 1 90 90 ARG N N 15 124.600 0.050 . 1 . . . . . . . . 6496 1 239 . 1 1 91 91 VAL H H 1 9.150 0.010 . 1 . . . . . . . . 6496 1 240 . 1 1 91 91 VAL N N 15 119.000 0.050 . 1 . . . . . . . . 6496 1 241 . 1 1 91 91 VAL HA H 1 5.140 0.010 . 1 . . . . . . . . 6496 1 242 . 1 1 92 92 MET H H 1 9.030 0.010 . 1 . . . . . . . . 6496 1 243 . 1 1 92 92 MET N N 15 126.500 0.050 . 1 . . . . . . . . 6496 1 244 . 1 1 92 92 MET HA H 1 5.200 0.010 . 1 . . . . . . . . 6496 1 245 . 1 1 93 93 MET H H 1 10.230 0.010 . 1 . . . . . . . . 6496 1 246 . 1 1 93 93 MET N N 15 133.900 0.050 . 1 . . . . . . . . 6496 1 247 . 1 1 93 93 MET HA H 1 4.700 0.010 . 1 . . . . . . . . 6496 1 248 . 1 1 94 94 THR H H 1 8.740 0.010 . 1 . . . . . . . . 6496 1 249 . 1 1 94 94 THR N N 15 126.000 0.050 . 1 . . . . . . . . 6496 1 250 . 1 1 94 94 THR HA H 1 4.840 0.010 . 1 . . . . . . . . 6496 1 251 . 1 1 95 95 VAL H H 1 9.250 0.010 . 1 . . . . . . . . 6496 1 252 . 1 1 95 95 VAL N N 15 121.200 0.050 . 1 . . . . . . . . 6496 1 253 . 1 1 95 95 VAL HA H 1 5.450 0.010 . 1 . . . . . . . . 6496 1 254 . 1 1 96 96 GLN H H 1 9.050 0.010 . 1 . . . . . . . . 6496 1 255 . 1 1 96 96 GLN N N 15 122.400 0.050 . 1 . . . . . . . . 6496 1 256 . 1 1 96 96 GLN HA H 1 5.120 0.010 . 1 . . . . . . . . 6496 1 257 . 1 1 97 97 THR H H 1 8.740 0.010 . 1 . . . . . . . . 6496 1 258 . 1 1 97 97 THR N N 15 122.900 0.050 . 1 . . . . . . . . 6496 1 259 . 1 1 97 97 THR HA H 1 4.630 0.010 . 1 . . . . . . . . 6496 1 260 . 1 1 98 98 ASP H H 1 8.670 0.010 . 1 . . . . . . . . 6496 1 261 . 1 1 98 98 ASP N N 15 126.600 0.050 . 1 . . . . . . . . 6496 1 262 . 1 1 98 98 ASP HA H 1 4.840 0.010 . 1 . . . . . . . . 6496 1 263 . 1 1 99 99 VAL H H 1 8.430 0.010 . 1 . . . . . . . . 6496 1 264 . 1 1 99 99 VAL N N 15 127.200 0.050 . 1 . . . . . . . . 6496 1 265 . 1 1 101 101 GLN H H 1 8.980 0.010 . 1 . . . . . . . . 6496 1 266 . 1 1 101 101 GLN N N 15 120.700 0.050 . 1 . . . . . . . . 6496 1 267 . 1 1 101 101 GLN HA H 1 3.700 0.010 . 1 . . . . . . . . 6496 1 268 . 1 1 102 102 ASP H H 1 8.590 0.010 . 1 . . . . . . . . 6496 1 269 . 1 1 102 102 ASP N N 15 114.600 0.050 . 1 . . . . . . . . 6496 1 270 . 1 1 102 102 ASP HA H 1 3.490 0.010 . 1 . . . . . . . . 6496 1 271 . 1 1 103 103 GLN H H 1 7.790 0.010 . 1 . . . . . . . . 6496 1 272 . 1 1 103 103 GLN N N 15 116.400 0.050 . 1 . . . . . . . . 6496 1 273 . 1 1 103 103 GLN HA H 1 4.330 0.010 . 1 . . . . . . . . 6496 1 274 . 1 1 104 104 ILE H H 1 6.700 0.010 . 1 . . . . . . . . 6496 1 275 . 1 1 104 104 ILE N N 15 123.900 0.050 . 1 . . . . . . . . 6496 1 276 . 1 1 104 104 ILE HA H 1 3.680 0.010 . 1 . . . . . . . . 6496 1 277 . 1 1 105 105 ARG H H 1 8.010 0.010 . 1 . . . . . . . . 6496 1 278 . 1 1 105 105 ARG N N 15 127.400 0.050 . 1 . . . . . . . . 6496 1 279 . 1 1 105 105 ARG HA H 1 4.430 0.010 . 1 . . . . . . . . 6496 1 280 . 1 1 106 106 HIS H H 1 8.200 0.010 . 1 . . . . . . . . 6496 1 281 . 1 1 106 106 HIS N N 15 126.300 0.050 . 1 . . . . . . . . 6496 1 282 . 1 1 106 106 HIS HA H 1 5.000 0.010 . 1 . . . . . . . . 6496 1 283 . 1 1 107 107 VAL H H 1 8.030 0.010 . 1 . . . . . . . . 6496 1 284 . 1 1 107 107 VAL N N 15 122.300 0.050 . 1 . . . . . . . . 6496 1 285 . 1 1 107 107 VAL HA H 1 4.240 0.010 . 1 . . . . . . . . 6496 1 286 . 1 1 108 108 TYR H H 1 8.360 0.010 . 1 . . . . . . . . 6496 1 287 . 1 1 108 108 TYR N N 15 127.300 0.050 . 1 . . . . . . . . 6496 1 288 . 1 1 108 108 TYR HA H 1 4.880 0.010 . 1 . . . . . . . . 6496 1 289 . 1 1 109 109 LEU H H 1 8.550 0.010 . 1 . . . . . . . . 6496 1 290 . 1 1 109 109 LEU N N 15 121.200 0.050 . 1 . . . . . . . . 6496 1 291 . 1 1 109 109 LEU HA H 1 4.830 0.010 . 1 . . . . . . . . 6496 1 292 . 1 1 110 110 GLU H H 1 8.940 0.010 . 1 . . . . . . . . 6496 1 293 . 1 1 110 110 GLU N N 15 113.700 0.050 . 1 . . . . . . . . 6496 1 294 . 1 1 110 110 GLU HA H 1 3.790 0.010 . 1 . . . . . . . . 6496 1 295 . 1 1 111 111 LYS H H 1 8.330 0.010 . 1 . . . . . . . . 6496 1 296 . 1 1 111 111 LYS N N 15 120.500 0.050 . 1 . . . . . . . . 6496 1 297 . 1 1 111 111 LYS HA H 1 4.340 0.010 . 1 . . . . . . . . 6496 1 298 . 1 1 112 112 ALA H H 1 8.320 0.010 . 1 . . . . . . . . 6496 1 299 . 1 1 112 112 ALA N N 15 118.100 0.050 . 1 . . . . . . . . 6496 1 300 . 1 1 112 112 ALA HA H 1 4.150 0.010 . 1 . . . . . . . . 6496 1 301 . 1 1 113 113 VAL H H 1 6.880 0.010 . 1 . . . . . . . . 6496 1 302 . 1 1 113 113 VAL N N 15 113.600 0.050 . 1 . . . . . . . . 6496 1 303 . 1 1 113 113 VAL HA H 1 3.830 0.010 . 1 . . . . . . . . 6496 1 304 . 1 1 114 114 VAL H H 1 6.470 0.010 . 1 . . . . . . . . 6496 1 305 . 1 1 114 114 VAL N N 15 111.200 0.050 . 1 . . . . . . . . 6496 1 306 . 1 1 114 114 VAL HA H 1 4.120 0.010 . 1 . . . . . . . . 6496 1 307 . 1 1 115 115 LEU H H 1 7.450 0.010 . 1 . . . . . . . . 6496 1 308 . 1 1 115 115 LEU N N 15 120.200 0.050 . 1 . . . . . . . . 6496 1 309 . 1 1 115 115 LEU HA H 1 4.130 0.010 . 1 . . . . . . . . 6496 1 310 . 1 1 116 116 ARG H H 1 7.900 0.010 . 1 . . . . . . . . 6496 1 311 . 1 1 116 116 ARG N N 15 116.300 0.050 . 1 . . . . . . . . 6496 1 312 . 1 1 116 116 ARG HA H 1 4.830 0.010 . 1 . . . . . . . . 6496 1 313 . 1 1 118 118 ASP H H 1 7.540 0.010 . 1 . . . . . . . . 6496 1 314 . 1 1 118 118 ASP N N 15 119.100 0.050 . 1 . . . . . . . . 6496 1 315 . 1 1 119 119 LEU H H 1 8.940 0.010 . 1 . . . . . . . . 6496 1 316 . 1 1 119 119 LEU N N 15 114.000 0.050 . 1 . . . . . . . . 6496 1 317 . 1 1 119 119 LEU HA H 1 4.300 0.010 . 1 . . . . . . . . 6496 1 318 . 1 1 120 120 SER H H 1 7.380 0.010 . 1 . . . . . . . . 6496 1 319 . 1 1 120 120 SER N N 15 113.600 0.050 . 1 . . . . . . . . 6496 1 320 . 1 1 120 120 SER HA H 1 4.280 0.010 . 1 . . . . . . . . 6496 1 321 . 1 1 121 121 LEU H H 1 8.470 0.010 . 1 . . . . . . . . 6496 1 322 . 1 1 121 121 LEU N N 15 124.600 0.050 . 1 . . . . . . . . 6496 1 323 . 1 1 122 122 THR H H 1 8.190 0.010 . 1 . . . . . . . . 6496 1 324 . 1 1 122 122 THR N N 15 114.400 0.050 . 1 . . . . . . . . 6496 1 325 . 1 1 123 123 LYS H H 1 8.390 0.010 . 1 . . . . . . . . 6496 1 326 . 1 1 123 123 LYS N N 15 123.900 0.050 . 1 . . . . . . . . 6496 1 327 . 1 1 123 123 LYS HA H 1 4.330 0.010 . 1 . . . . . . . . 6496 1 328 . 1 1 124 124 ASN H H 1 8.630 0.010 . 1 . . . . . . . . 6496 1 329 . 1 1 124 124 ASN N N 15 120.800 0.050 . 1 . . . . . . . . 6496 1 330 . 1 1 125 125 THR H H 1 8.180 0.010 . 1 . . . . . . . . 6496 1 331 . 1 1 125 125 THR N N 15 114.300 0.050 . 1 . . . . . . . . 6496 1 332 . 1 1 125 125 THR HA H 1 4.330 0.010 . 1 . . . . . . . . 6496 1 333 . 1 1 126 126 GLU H H 1 8.410 0.010 . 1 . . . . . . . . 6496 1 334 . 1 1 126 126 GLU N N 15 123.600 0.050 . 1 . . . . . . . . 6496 1 335 . 1 1 126 126 GLU HA H 1 4.310 0.010 . 1 . . . . . . . . 6496 1 336 . 1 1 127 127 LEU H H 1 7.890 0.010 . 1 . . . . . . . . 6496 1 337 . 1 1 127 127 LEU N N 15 128.700 0.050 . 1 . . . . . . . . 6496 1 338 . 1 1 127 127 LEU HA H 1 4.140 0.010 . 1 . . . . . . . . 6496 1 stop_ save_