data_15467 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15467 _Entry.Title ; Backbone 1H, 15N, and 13C assignments for beta phosphoglucomutase in a complex with glucose-6-phosphate and AlF4- ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-09-12 _Entry.Accession_date 2007-09-12 _Entry.Last_release_date 2008-06-25 _Entry.Original_release_date 2008-06-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'This complex forms a stable transition state analogue of phosphoryl transfer' _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 Nicola Baxter . J. . 15467 2 Jonathan Waltho . P. . 15467 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Sheffield' . 15467 2 . 'University of Sheffield' . 15467 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15467 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 405 15467 '15N chemical shifts' 210 15467 '19F chemical shifts' 4 15467 '1H chemical shifts' 210 15467 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 . . 2008-06-25 2007-09-12 original author . 15467 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 7234 'beta phosphoglucosmutase complex with glucose-6-phosphate and MgF3-' 15467 BMRB 7235 'beta phosphoglucomutase open form' 15467 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15467 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18318536 _Citation.Full_citation . _Citation.Title 'Anionic charge is prioritized over geometry in aluminum and magnesium fluoride transition state analogs of phosphoryl transfer enzymes.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 130 _Citation.Journal_issue 12 _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 3952 _Citation.Page_last 3958 _Citation.Year 2008 _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 Nicola Baxter . J. . 15467 1 2 G Blackburn . Michael . 15467 1 3 James Marston . P. . 15467 1 4 Andrea Hounslow . M. . 15467 1 5 Matthew Cliff . J. . 15467 1 6 Wolfgang Bermel . . . 15467 1 7 Nicholas Williams . H. . 15467 1 8 Florian Hollfelder . . . 15467 1 9 David Wemmer . E. . 15467 1 10 Jonathan Waltho . P. . 15467 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'active site' 15467 1 'AlF4- transition state analogue' 15467 1 'enzyme mechanism' 15467 1 'NOE directed docking of fluoride ions' 15467 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15467 _Assembly.ID 1 _Assembly.Name 'beta phosphoglucomutase in complex with glucose-6-phosphate and AlF4-' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 25000 _Assembly.Enzyme_commission_number 5.4.2.6 _Assembly.Details ; This is a complex composed of beta phosphoglucomutase, glucose-6-phosphate and AlF4- forming a closed protein conformation and a transition state analogue. A single catalytic magnsium ion is bound to the protein. ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 beta_phosphoglucomutase 1 $beta_phosphoglucomutase A . yes native no no . enzyme . 15467 1 2 beta_phosphoglucomutase 2 $BG6 B . no native no no . 'substrate / product' . 15467 1 3 beta_phosphoglucomutase 3 $ALF C . yes native no no . inhibitor . 15467 1 4 beta_phosphoglucomutase 4 $MG D . no native no no . cofactor . 15467 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1o08 . . X-ray 1.2 'beta phosphoglucomutase in complex with glucose-6-phosphate and MgF3- forming a closed transition state analogue' 'This structure was misinterpretated as containing a five coordinate phosphate intermediate of phosphoryl transfer (phosphorane). See Baxter et al. 2006, PNAS, 103, 14732-14737.' 15467 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_beta_phosphoglucomutase _Entity.Sf_category entity _Entity.Sf_framecode beta_phosphoglucomutase _Entity.Entry_ID 15467 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name beta_phosphoglucomutase _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 ; MFKAVLFDLDGVITDTAEYH FRAWKALAEEIGINGVDRQF NEQLKGVSREDSLQKILDLA DKKVSAEEFKELAKRKNDNY VKMIQDVSPADVYPGILQLL KDLRSNKIKIALASASKNGP FLLERMNLTGYFDAIADPAE VAASKPAPDIFIAAAHAVGV APSESIGLEDSQAGIQAIKD SGALPIGVGRPEDLGDDIVI VPDTSHYTLEFLKEVWLQKQ K ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 221 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 5.4.2.6 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 25000 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; native monomer ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes SWS P71447 . "PGMB_LACLA Beta-phosphoglucomutase (Beta-PGM)" . . . . . . . . . . . . . . 15467 1 2 yes PDB 1ZOL . "A Chain A, Native Beta-Pgm" . . . . . . . . . . . . . . 15467 1 3 yes PDB 1Z4O . "A Chain A, Structure OfBeta-Phosphoglucomutase With Inhibitor BoundAlpha-Galactose 1-Phosphate" . . . . . . . . . . . . . . 15467 1 4 yes PDB 1Z4N . "A Chain A, Structure OfBeta-Phosphoglucomutase With Inhibitor BoundAlpha-Galactose 1-Phosphate Cocrystallized With Fluor" . . . . . . . . . . . . . . 15467 1 5 yes PDB 1o08 . "A Chain A, Structure Of PentavalentPhosphorous Intermediate Of An Enzyme CatalyzedPhosphoryl Transfer Reaction Observed" . . . . . . . . . . . . . . 15467 1 6 yes PDB 1o03 . "A Chain A, Structure Of PentavalentPhosphorous Intermediate Of An Enzyme CatalyzedPhosphoryl Transfer Reaction Observed" . . . . . . . . . . . . . . 15467 1 7 yes PDB 1LVH . "A Chain A, The Structure Of PhosphorylatedBeta-Phosphoglucomutase From Lactoccocus Lactis To 2.3Angstrom Resolution" . . . . . . . . . . . . . . 15467 1 8 yes GB AAK04527.1 . "AE006280_3 beta-phosphoglucomutase (EC5.4.2.6) [Lactococcus lactis subsp. lactis Il1403]" . . . . . . . . . . . . . . 15467 1 9 yes EMBL CAA94734.1 . "beta-phosphoglucomutase [Lactococcuslactis]" . . . . . . . . . . . . . . 15467 1 10 no BMRB 16409 . beta_phosphoglucomutase . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 15467 1 11 no BMRB 17851 . beta_phosphoglucomutase . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 15467 1 12 no BMRB 17852 . beta_phosphoglucomutase . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 15467 1 13 no PDB 1LVH . "The Structure Of Phosphorylated Beta-phosphoglucomutase From Lactoccocus Lactis To 2.3 Angstrom Resolution" . . . . . 100.00 221 99.55 99.55 3.42e-155 . . . . 15467 1 14 no PDB 1O03 . "Structure Of Pentavalent Phosphorous Intermediate Of An Enzyme Catalyzed Phosphoryl Transfer Reaction Observed On Cocrystalliza" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 15467 1 15 no PDB 1O08 . "Structure Of Pentavalent Phosphorous Intermediate Of An Enzyme Catalyzed Phosphoryl Transfer Reaction Observed On Cocrystalliza" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 15467 1 16 no PDB 1Z4N . "Structure Of Beta-phosphoglucomutase With Inhibitor Bound Alpha-galactose 1-phosphate Cocrystallized With Fluoride" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 15467 1 17 no PDB 1Z4O . "Structure Of Beta-Phosphoglucomutase With Inhibitor Bound Alpha-Galactose 1-Phosphate" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 15467 1 18 no PDB 1ZOL . "Native Beta-Pgm" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 15467 1 19 no PDB 2WF5 . "Structure Of Beta-Phosphoglucomutase Inhibited With Glucose- 6-Phospahte And Trifluoromagnesate" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 15467 1 20 no PDB 2WF6 . "Structure Of Beta-Phosphoglucomutase Inhibited With Glucose- 6-Phospahte And Aluminium Tetrafluoride" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 15467 1 21 no PDB 2WF7 . "Structure Of Beta-phosphoglucomutase Inhibited With Glucose- 6-phosphonate And Aluminium Tetrafluoride" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 15467 1 22 no PDB 2WF8 . "Structure Of Beta-Phosphoglucomutase Inhibited With Glucose- 6-Phosphate, Glucose-1-Phosphate And Beryllium Trifluoride" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 15467 1 23 no PDB 2WF9 . "Structure Of Beta-Phosphoglucomutase Inhibited With Glucose- 6-Phosphate, And Beryllium Trifluoride, Crystal Form 2" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 15467 1 24 no PDB 2WFA . "Structure Of Beta-Phosphoglucomutase Inhibited With Beryllium Trifluoride, In An Open Conformation." . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 15467 1 25 no PDB 2WHE . "Structure Of Native Beta-Phosphoglucomutase In An Open Conformation Without Bound Ligands." . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 15467 1 26 no PDB 3FM9 . "Analysis Of The Structural Determinants Underlying Discrimination Between Substrate And Solvent In Beta- Phosphoglucomutase Cat" . . . . . 100.00 221 99.55 99.55 7.85e-155 . . . . 15467 1 27 no PDB 3ZI4 . "The Structure Of Beta-phosphoglucomutase Inhibited With Glucose-6-phospahte And Scandium Tetrafluoride" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 15467 1 28 no PDB 4C4R . "Structure Of Beta-phosphoglucomutase In Complex With A Phosphonate Analogue Of Beta-glucose-1-phosphate And Magnesium Trifluori" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 15467 1 29 no PDB 4C4S . "Structure Of Beta-phosphoglucomutase In Complex With An Alpha-fluorophosphonate Analogue Of Beta-glucose-1-phosphate And Magnes" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 15467 1 30 no PDB 4C4T . "Structure Of Beta-phosphoglucomutase In Complex With A Phosphonate Analogue Of Beta-glucose-1-phosphate And Aluminium Tetrafluo" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 15467 1 31 no DBJ BAL50396 . "beta-phosphoglucomutase [Lactococcus lactis subsp. lactis IO-1]" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 15467 1 32 no DBJ GAM81375 . "predicted phosphatase/phosphohexomutase [Lactococcus lactis subsp. lactis]" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 15467 1 33 no EMBL CAA94734 . "beta-phosphoglucomutase [Lactococcus lactis]" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 15467 1 34 no EMBL CDG03643 . "Beta-phosphoglucomutase [Lactococcus lactis subsp. lactis A12]" . . . . . 100.00 221 99.55 99.55 5.36e-155 . . . . 15467 1 35 no EMBL CDI46177 . "Beta-phosphoglucomutase [Lactococcus lactis subsp. lactis Dephy 1]" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 15467 1 36 no GB AAK04527 . "beta-phosphoglucomutase [Lactococcus lactis subsp. lactis Il1403]" . . . . . 100.00 221 99.10 100.00 1.88e-154 . . . . 15467 1 37 no GB ADA64250 . "Beta-phosphoglucomutase [Lactococcus lactis subsp. lactis KF147]" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 15467 1 38 no GB ADZ63078 . "beta-phosphoglucomutase [Lactococcus lactis subsp. lactis CV56]" . . . . . 100.00 221 99.55 100.00 4.70e-155 . . . . 15467 1 39 no GB AEE43918 . "beta-phosphoglucomutase [synthetic construct]" . . . . . 100.00 221 99.10 100.00 1.88e-154 . . . . 15467 1 40 no GB AGY43735 . "beta-phosphoglucomutase [Lactococcus lactis subsp. lactis KLDS 4.0325]" . . . . . 100.00 221 98.64 100.00 4.14e-154 . . . . 15467 1 41 no REF NP_266585 . "beta-phosphoglucomutase [Lactococcus lactis subsp. lactis Il1403]" . . . . . 100.00 221 99.10 100.00 1.88e-154 . . . . 15467 1 42 no REF WP_003131530 . "beta-phosphoglucomutase [Lactococcus lactis]" . . . . . 100.00 221 99.55 100.00 4.70e-155 . . . . 15467 1 43 no REF WP_010905331 . "beta-phosphoglucomutase [Lactococcus lactis]" . . . . . 100.00 221 99.10 100.00 1.88e-154 . . . . 15467 1 44 no REF WP_012897250 . "beta-phosphoglucomutase [Lactococcus lactis]" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 15467 1 45 no REF WP_021469610 . "beta-phosphoglucomutase [Lactococcus lactis]" . . . . . 100.00 221 99.55 99.55 6.59e-155 . . . . 15467 1 46 no SP P71447 . "RecName: Full=Beta-phosphoglucomutase; Short=Beta-PGM" . . . . . 100.00 221 99.10 100.00 1.88e-154 . . . . 15467 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID mutase 15467 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 . 15467 1 2 . PHE . 15467 1 3 . LYS . 15467 1 4 . ALA . 15467 1 5 . VAL . 15467 1 6 . LEU . 15467 1 7 . PHE . 15467 1 8 . ASP . 15467 1 9 . LEU . 15467 1 10 . ASP . 15467 1 11 . GLY . 15467 1 12 . VAL . 15467 1 13 . ILE . 15467 1 14 . THR . 15467 1 15 . ASP . 15467 1 16 . THR . 15467 1 17 . ALA . 15467 1 18 . GLU . 15467 1 19 . TYR . 15467 1 20 . HIS . 15467 1 21 . PHE . 15467 1 22 . ARG . 15467 1 23 . ALA . 15467 1 24 . TRP . 15467 1 25 . LYS . 15467 1 26 . ALA . 15467 1 27 . LEU . 15467 1 28 . ALA . 15467 1 29 . GLU . 15467 1 30 . GLU . 15467 1 31 . ILE . 15467 1 32 . GLY . 15467 1 33 . ILE . 15467 1 34 . ASN . 15467 1 35 . GLY . 15467 1 36 . VAL . 15467 1 37 . ASP . 15467 1 38 . ARG . 15467 1 39 . GLN . 15467 1 40 . PHE . 15467 1 41 . ASN . 15467 1 42 . GLU . 15467 1 43 . GLN . 15467 1 44 . LEU . 15467 1 45 . LYS . 15467 1 46 . GLY . 15467 1 47 . VAL . 15467 1 48 . SER . 15467 1 49 . ARG . 15467 1 50 . GLU . 15467 1 51 . ASP . 15467 1 52 . SER . 15467 1 53 . LEU . 15467 1 54 . GLN . 15467 1 55 . LYS . 15467 1 56 . ILE . 15467 1 57 . LEU . 15467 1 58 . ASP . 15467 1 59 . LEU . 15467 1 60 . ALA . 15467 1 61 . ASP . 15467 1 62 . LYS . 15467 1 63 . LYS . 15467 1 64 . VAL . 15467 1 65 . SER . 15467 1 66 . ALA . 15467 1 67 . GLU . 15467 1 68 . GLU . 15467 1 69 . PHE . 15467 1 70 . LYS . 15467 1 71 . GLU . 15467 1 72 . LEU . 15467 1 73 . ALA . 15467 1 74 . LYS . 15467 1 75 . ARG . 15467 1 76 . LYS . 15467 1 77 . ASN . 15467 1 78 . ASP . 15467 1 79 . ASN . 15467 1 80 . TYR . 15467 1 81 . VAL . 15467 1 82 . LYS . 15467 1 83 . MET . 15467 1 84 . ILE . 15467 1 85 . GLN . 15467 1 86 . ASP . 15467 1 87 . VAL . 15467 1 88 . SER . 15467 1 89 . PRO . 15467 1 90 . ALA . 15467 1 91 . ASP . 15467 1 92 . VAL . 15467 1 93 . TYR . 15467 1 94 . PRO . 15467 1 95 . GLY . 15467 1 96 . ILE . 15467 1 97 . LEU . 15467 1 98 . GLN . 15467 1 99 . LEU . 15467 1 100 . LEU . 15467 1 101 . LYS . 15467 1 102 . ASP . 15467 1 103 . LEU . 15467 1 104 . ARG . 15467 1 105 . SER . 15467 1 106 . ASN . 15467 1 107 . LYS . 15467 1 108 . ILE . 15467 1 109 . LYS . 15467 1 110 . ILE . 15467 1 111 . ALA . 15467 1 112 . LEU . 15467 1 113 . ALA . 15467 1 114 . SER . 15467 1 115 . ALA . 15467 1 116 . SER . 15467 1 117 . LYS . 15467 1 118 . ASN . 15467 1 119 . GLY . 15467 1 120 . PRO . 15467 1 121 . PHE . 15467 1 122 . LEU . 15467 1 123 . LEU . 15467 1 124 . GLU . 15467 1 125 . ARG . 15467 1 126 . MET . 15467 1 127 . ASN . 15467 1 128 . LEU . 15467 1 129 . THR . 15467 1 130 . GLY . 15467 1 131 . TYR . 15467 1 132 . PHE . 15467 1 133 . ASP . 15467 1 134 . ALA . 15467 1 135 . ILE . 15467 1 136 . ALA . 15467 1 137 . ASP . 15467 1 138 . PRO . 15467 1 139 . ALA . 15467 1 140 . GLU . 15467 1 141 . VAL . 15467 1 142 . ALA . 15467 1 143 . ALA . 15467 1 144 . SER . 15467 1 145 . LYS . 15467 1 146 . PRO . 15467 1 147 . ALA . 15467 1 148 . PRO . 15467 1 149 . ASP . 15467 1 150 . ILE . 15467 1 151 . PHE . 15467 1 152 . ILE . 15467 1 153 . ALA . 15467 1 154 . ALA . 15467 1 155 . ALA . 15467 1 156 . HIS . 15467 1 157 . ALA . 15467 1 158 . VAL . 15467 1 159 . GLY . 15467 1 160 . VAL . 15467 1 161 . ALA . 15467 1 162 . PRO . 15467 1 163 . SER . 15467 1 164 . GLU . 15467 1 165 . SER . 15467 1 166 . ILE . 15467 1 167 . GLY . 15467 1 168 . LEU . 15467 1 169 . GLU . 15467 1 170 . ASP . 15467 1 171 . SER . 15467 1 172 . GLN . 15467 1 173 . ALA . 15467 1 174 . GLY . 15467 1 175 . ILE . 15467 1 176 . GLN . 15467 1 177 . ALA . 15467 1 178 . ILE . 15467 1 179 . LYS . 15467 1 180 . ASP . 15467 1 181 . SER . 15467 1 182 . GLY . 15467 1 183 . ALA . 15467 1 184 . LEU . 15467 1 185 . PRO . 15467 1 186 . ILE . 15467 1 187 . GLY . 15467 1 188 . VAL . 15467 1 189 . GLY . 15467 1 190 . ARG . 15467 1 191 . PRO . 15467 1 192 . GLU . 15467 1 193 . ASP . 15467 1 194 . LEU . 15467 1 195 . GLY . 15467 1 196 . ASP . 15467 1 197 . ASP . 15467 1 198 . ILE . 15467 1 199 . VAL . 15467 1 200 . ILE . 15467 1 201 . VAL . 15467 1 202 . PRO . 15467 1 203 . ASP . 15467 1 204 . THR . 15467 1 205 . SER . 15467 1 206 . HIS . 15467 1 207 . TYR . 15467 1 208 . THR . 15467 1 209 . LEU . 15467 1 210 . GLU . 15467 1 211 . PHE . 15467 1 212 . LEU . 15467 1 213 . LYS . 15467 1 214 . GLU . 15467 1 215 . VAL . 15467 1 216 . TRP . 15467 1 217 . LEU . 15467 1 218 . GLN . 15467 1 219 . LYS . 15467 1 220 . GLN . 15467 1 221 . LYS . 15467 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 15467 1 . PHE 2 2 15467 1 . LYS 3 3 15467 1 . ALA 4 4 15467 1 . VAL 5 5 15467 1 . LEU 6 6 15467 1 . PHE 7 7 15467 1 . ASP 8 8 15467 1 . LEU 9 9 15467 1 . ASP 10 10 15467 1 . GLY 11 11 15467 1 . VAL 12 12 15467 1 . ILE 13 13 15467 1 . THR 14 14 15467 1 . ASP 15 15 15467 1 . THR 16 16 15467 1 . ALA 17 17 15467 1 . GLU 18 18 15467 1 . TYR 19 19 15467 1 . HIS 20 20 15467 1 . PHE 21 21 15467 1 . ARG 22 22 15467 1 . ALA 23 23 15467 1 . TRP 24 24 15467 1 . LYS 25 25 15467 1 . ALA 26 26 15467 1 . LEU 27 27 15467 1 . ALA 28 28 15467 1 . GLU 29 29 15467 1 . GLU 30 30 15467 1 . ILE 31 31 15467 1 . GLY 32 32 15467 1 . ILE 33 33 15467 1 . ASN 34 34 15467 1 . GLY 35 35 15467 1 . VAL 36 36 15467 1 . ASP 37 37 15467 1 . ARG 38 38 15467 1 . GLN 39 39 15467 1 . PHE 40 40 15467 1 . ASN 41 41 15467 1 . GLU 42 42 15467 1 . GLN 43 43 15467 1 . LEU 44 44 15467 1 . LYS 45 45 15467 1 . GLY 46 46 15467 1 . VAL 47 47 15467 1 . SER 48 48 15467 1 . ARG 49 49 15467 1 . GLU 50 50 15467 1 . ASP 51 51 15467 1 . SER 52 52 15467 1 . LEU 53 53 15467 1 . GLN 54 54 15467 1 . LYS 55 55 15467 1 . ILE 56 56 15467 1 . LEU 57 57 15467 1 . ASP 58 58 15467 1 . LEU 59 59 15467 1 . ALA 60 60 15467 1 . ASP 61 61 15467 1 . LYS 62 62 15467 1 . LYS 63 63 15467 1 . VAL 64 64 15467 1 . SER 65 65 15467 1 . ALA 66 66 15467 1 . GLU 67 67 15467 1 . GLU 68 68 15467 1 . PHE 69 69 15467 1 . LYS 70 70 15467 1 . GLU 71 71 15467 1 . LEU 72 72 15467 1 . ALA 73 73 15467 1 . LYS 74 74 15467 1 . ARG 75 75 15467 1 . LYS 76 76 15467 1 . ASN 77 77 15467 1 . ASP 78 78 15467 1 . ASN 79 79 15467 1 . TYR 80 80 15467 1 . VAL 81 81 15467 1 . LYS 82 82 15467 1 . MET 83 83 15467 1 . ILE 84 84 15467 1 . GLN 85 85 15467 1 . ASP 86 86 15467 1 . VAL 87 87 15467 1 . SER 88 88 15467 1 . PRO 89 89 15467 1 . ALA 90 90 15467 1 . ASP 91 91 15467 1 . VAL 92 92 15467 1 . TYR 93 93 15467 1 . PRO 94 94 15467 1 . GLY 95 95 15467 1 . ILE 96 96 15467 1 . LEU 97 97 15467 1 . GLN 98 98 15467 1 . LEU 99 99 15467 1 . LEU 100 100 15467 1 . LYS 101 101 15467 1 . ASP 102 102 15467 1 . LEU 103 103 15467 1 . ARG 104 104 15467 1 . SER 105 105 15467 1 . ASN 106 106 15467 1 . LYS 107 107 15467 1 . ILE 108 108 15467 1 . LYS 109 109 15467 1 . ILE 110 110 15467 1 . ALA 111 111 15467 1 . LEU 112 112 15467 1 . ALA 113 113 15467 1 . SER 114 114 15467 1 . ALA 115 115 15467 1 . SER 116 116 15467 1 . LYS 117 117 15467 1 . ASN 118 118 15467 1 . GLY 119 119 15467 1 . PRO 120 120 15467 1 . PHE 121 121 15467 1 . LEU 122 122 15467 1 . LEU 123 123 15467 1 . GLU 124 124 15467 1 . ARG 125 125 15467 1 . MET 126 126 15467 1 . ASN 127 127 15467 1 . LEU 128 128 15467 1 . THR 129 129 15467 1 . GLY 130 130 15467 1 . TYR 131 131 15467 1 . PHE 132 132 15467 1 . ASP 133 133 15467 1 . ALA 134 134 15467 1 . ILE 135 135 15467 1 . ALA 136 136 15467 1 . ASP 137 137 15467 1 . PRO 138 138 15467 1 . ALA 139 139 15467 1 . GLU 140 140 15467 1 . VAL 141 141 15467 1 . ALA 142 142 15467 1 . ALA 143 143 15467 1 . SER 144 144 15467 1 . LYS 145 145 15467 1 . PRO 146 146 15467 1 . ALA 147 147 15467 1 . PRO 148 148 15467 1 . ASP 149 149 15467 1 . ILE 150 150 15467 1 . PHE 151 151 15467 1 . ILE 152 152 15467 1 . ALA 153 153 15467 1 . ALA 154 154 15467 1 . ALA 155 155 15467 1 . HIS 156 156 15467 1 . ALA 157 157 15467 1 . VAL 158 158 15467 1 . GLY 159 159 15467 1 . VAL 160 160 15467 1 . ALA 161 161 15467 1 . PRO 162 162 15467 1 . SER 163 163 15467 1 . GLU 164 164 15467 1 . SER 165 165 15467 1 . ILE 166 166 15467 1 . GLY 167 167 15467 1 . LEU 168 168 15467 1 . GLU 169 169 15467 1 . ASP 170 170 15467 1 . SER 171 171 15467 1 . GLN 172 172 15467 1 . ALA 173 173 15467 1 . GLY 174 174 15467 1 . ILE 175 175 15467 1 . GLN 176 176 15467 1 . ALA 177 177 15467 1 . ILE 178 178 15467 1 . LYS 179 179 15467 1 . ASP 180 180 15467 1 . SER 181 181 15467 1 . GLY 182 182 15467 1 . ALA 183 183 15467 1 . LEU 184 184 15467 1 . PRO 185 185 15467 1 . ILE 186 186 15467 1 . GLY 187 187 15467 1 . VAL 188 188 15467 1 . GLY 189 189 15467 1 . ARG 190 190 15467 1 . PRO 191 191 15467 1 . GLU 192 192 15467 1 . ASP 193 193 15467 1 . LEU 194 194 15467 1 . GLY 195 195 15467 1 . ASP 196 196 15467 1 . ASP 197 197 15467 1 . ILE 198 198 15467 1 . VAL 199 199 15467 1 . ILE 200 200 15467 1 . VAL 201 201 15467 1 . PRO 202 202 15467 1 . ASP 203 203 15467 1 . THR 204 204 15467 1 . SER 205 205 15467 1 . HIS 206 206 15467 1 . TYR 207 207 15467 1 . THR 208 208 15467 1 . LEU 209 209 15467 1 . GLU 210 210 15467 1 . PHE 211 211 15467 1 . LEU 212 212 15467 1 . LYS 213 213 15467 1 . GLU 214 214 15467 1 . VAL 215 215 15467 1 . TRP 216 216 15467 1 . LEU 217 217 15467 1 . GLN 218 218 15467 1 . LYS 219 219 15467 1 . GLN 220 220 15467 1 . LYS 221 221 15467 1 stop_ save_ save_BG6 _Entity.Sf_category entity _Entity.Sf_framecode BG6 _Entity.Entry_ID 15467 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name BG6 _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 BG6 _Entity.Nonpolymer_comp_label $chem_comp_BG6 _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 . BG6 . 15467 2 stop_ save_ save_ALF _Entity.Sf_category entity _Entity.Sf_framecode ALF _Entity.Entry_ID 15467 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name ALF _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 ALF _Entity.Nonpolymer_comp_label $chem_comp_ALF _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . ALF . 15467 3 stop_ save_ save_MG _Entity.Sf_category entity _Entity.Sf_framecode MG _Entity.Entry_ID 15467 _Entity.ID 4 _Entity.BMRB_code . _Entity.Name MG _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 MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _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 . MG . 15467 4 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 15467 _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 $beta_phosphoglucomutase . 1358 organism . 'Lactococcus lactis' 'Lactococcus lactis' . . Bacteria . Lactococcus lactis . . . . . . . . . . . . . . . . . . '1360 Bacteria Metazoa Lactococcus lactis lactis' . . 15467 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 15467 _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 $beta_phosphoglucomutase . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET-22b . . . Novagen . . 15467 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BG6 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BG6 _Chem_comp.Entry_ID 15467 _Chem_comp.ID BG6 _Chem_comp.Provenance . _Chem_comp.Name BETA-D-GLUCOSE-6-PHOSPHATE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code BG6 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-08-29 _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 BG6 _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 'C6 H13 O9 P' _Chem_comp.Formula_weight 260.136 _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 1E77 _Chem_comp.Processing_site EBI _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 Oct 17 12:06:32 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 C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 15467 BG6 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15467 BG6 InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 InChI InChI 1.03 15467 BG6 NBSCHQHZLSJFNQ-VFUOTHLCSA-N InChIKey InChI 1.03 15467 BG6 O[C@@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O SMILES_CANONICAL CACTVS 3.341 15467 BG6 O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 15467 BG6 O=P(O)(O)OCC1OC(O)C(O)C(O)C1O SMILES ACDLabs 10.04 15467 BG6 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 '[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15467 BG6 6-O-phosphono-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 15467 BG6 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 . . R 0 . . . . no no . . . . 78.679 . -5.533 . 27.541 . 1.427 0.289 -2.105 1 . 15467 BG6 C2 . C2 . . C . . R 0 . . . . no no . . . . 77.987 . -5.693 . 28.903 . 0.465 -0.244 -3.169 2 . 15467 BG6 O1 . O1 . . O . . N 0 . . . . no yes . . . . 79.116 . -4.226 . 27.401 . 2.763 -0.096 -2.437 3 . 15467 BG6 O5 . O5 . . O . . N 0 . . . . no no . . . . 77.755 . -5.791 . 26.470 . 1.082 -0.248 -0.830 4 . 15467 BG6 C3 . C3 . . C . . S 0 . . . . no no . . . . 77.349 . -7.078 . 29.027 . -0.959 0.204 -2.823 5 . 15467 BG6 O2 . O2 . . O . . N 0 . . . . no no . . . . 78.925 . -5.490 . 29.949 . 0.832 0.274 -4.449 6 . 15467 BG6 C4 . C4 . . C . . S 0 . . . . no no . . . . 76.402 . -7.294 . 27.844 . -1.272 -0.227 -1.386 7 . 15467 BG6 O3 . O3 . . O . . N 0 . . . . no no . . . . 76.633 . -7.175 . 30.254 . -1.888 -0.406 -3.720 8 . 15467 BG6 C5 . C5 . . C . . R 0 . . . . no no . . . . 77.167 . -7.111 . 26.530 . -0.178 0.303 -0.456 9 . 15467 BG6 O4 . O4 . . O . . N 0 . . . . no no . . . . 75.842 . -8.599 . 27.894 . -2.537 0.306 -0.990 10 . 15467 BG6 C6 . C6 . . C . . N 0 . . . . no no . . . . 76.281 . -7.266 . 25.305 . -0.501 -0.094 0.984 11 . 15467 BG6 O6 . O6 . . O . . N 0 . . . . no no . . . . 77.024 . -6.917 . 24.121 . 0.515 0.406 1.855 12 . 15467 BG6 P . P . . P . . N 0 . . . . no no . . . . 77.218 . -7.950 . 22.891 . 0.114 -0.047 3.347 13 . 15467 BG6 O1P . O1P . . O . . N 0 . . . . no no . . . . 77.239 . -9.292 . 23.524 . 1.222 0.486 4.386 14 . 15467 BG6 O2P . O2P . . O . . N 0 . . . . no no . . . . 78.494 . -7.421 . 22.350 . -1.321 0.573 3.729 15 . 15467 BG6 O3P . O3P . . O . . N 0 . . . . no no . . . . 76.056 . -7.676 . 22.025 . 0.046 -1.524 3.413 16 . 15467 BG6 HC1 . HC1 . . H . . N 0 . . . . no no . . . . 79.528 . -6.253 . 27.496 . 1.362 1.376 -2.070 17 . 15467 BG6 HC2 . HC2 . . H . . N 0 . . . . no no . . . . 77.179 . -4.927 . 28.983 . 0.509 -1.333 -3.190 18 . 15467 BG6 HO1 . HO1 . . H . . N 0 . . . . no no . . . . 79.544 . -4.127 . 26.558 . 3.337 0.260 -1.745 19 . 15467 BG6 HC3 . HC3 . . H . . N 0 . . . . no no . . . . 78.142 . -7.861 . 29.018 . -1.032 1.288 -2.904 20 . 15467 BG6 HO2 . HO2 . . H . . N 0 . . . . no no . . . . 78.497 . -5.589 . 30.791 . 1.732 -0.030 -4.626 21 . 15467 BG6 HC4 . HC4 . . H . . N 0 . . . . no no . . . . 75.577 . -6.545 . 27.900 . -1.302 -1.315 -1.330 22 . 15467 BG6 HO3 . HO3 . . H . . N 0 . . . . no no . . . . 76.236 . -8.035 . 30.331 . -1.655 -0.108 -4.610 23 . 15467 BG6 HC5 . HC5 . . H . . N 0 . . . . no no . . . . 77.946 . -7.908 . 26.517 . -0.135 1.390 -0.531 24 . 15467 BG6 HO4 . HO4 . . H . . N 0 . . . . no no . . . . 75.254 . -8.733 . 27.159 . -3.196 -0.052 -1.600 25 . 15467 BG6 HC61 . HC61 . . H . . N 0 . . . . no no . . . . 75.835 . -8.285 . 25.235 . -1.465 0.326 1.271 26 . 15467 BG6 HC62 . HC62 . . H . . N 0 . . . . no no . . . . 75.335 . -6.682 . 25.394 . -0.542 -1.181 1.061 27 . 15467 BG6 H1O1 . H1O1 . . H . . N 0 . . . . no no . . . . 77.352 . -9.898 . 22.801 . 0.944 0.193 5.265 28 . 15467 BG6 H2O2 . H2O2 . . H . . N 0 . . . . no no . . . . 78.607 . -8.027 . 21.627 . -1.234 1.534 3.674 29 . 15467 BG6 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 . 15467 BG6 2 . SING C1 O1 no N 2 . 15467 BG6 3 . SING C1 O5 no N 3 . 15467 BG6 4 . SING C1 HC1 no N 4 . 15467 BG6 5 . SING C2 C3 no N 5 . 15467 BG6 6 . SING C2 O2 no N 6 . 15467 BG6 7 . SING C2 HC2 no N 7 . 15467 BG6 8 . SING O1 HO1 no N 8 . 15467 BG6 9 . SING O5 C5 no N 9 . 15467 BG6 10 . SING C3 C4 no N 10 . 15467 BG6 11 . SING C3 O3 no N 11 . 15467 BG6 12 . SING C3 HC3 no N 12 . 15467 BG6 13 . SING O2 HO2 no N 13 . 15467 BG6 14 . SING C4 C5 no N 14 . 15467 BG6 15 . SING C4 O4 no N 15 . 15467 BG6 16 . SING C4 HC4 no N 16 . 15467 BG6 17 . SING O3 HO3 no N 17 . 15467 BG6 18 . SING C5 C6 no N 18 . 15467 BG6 19 . SING C5 HC5 no N 19 . 15467 BG6 20 . SING O4 HO4 no N 20 . 15467 BG6 21 . SING C6 O6 no N 21 . 15467 BG6 22 . SING C6 HC61 no N 22 . 15467 BG6 23 . SING C6 HC62 no N 23 . 15467 BG6 24 . SING O6 P no N 24 . 15467 BG6 25 . SING P O1P no N 25 . 15467 BG6 26 . SING P O2P no N 26 . 15467 BG6 27 . DOUB P O3P no N 27 . 15467 BG6 28 . SING O1P H1O1 no N 28 . 15467 BG6 29 . SING O2P H2O2 no N 29 . 15467 BG6 stop_ save_ save_chem_comp_ALF _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ALF _Chem_comp.Entry_ID 15467 _Chem_comp.ID ALF _Chem_comp.Provenance . _Chem_comp.Name 'TETRAFLUOROALUMINATE ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ALF _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 ALF _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 -1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'Al F4' _Chem_comp.Formula_weight 102.975 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1TAD _Chem_comp.Processing_site EBI _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 Oct 17 12:07:17 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 F[Al-](F)(F)F SMILES ACDLabs 10.04 15467 ALF F[Al-](F)(F)F SMILES CACTVS 3.341 15467 ALF F[Al-](F)(F)F SMILES 'OpenEye OEToolkits' 1.5.0 15467 ALF F[Al-](F)(F)F SMILES_CANONICAL CACTVS 3.341 15467 ALF F[Al-](F)(F)F SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15467 ALF InChI=1S/Al.4FH/h;4*1H/q+3;;;;/p-4 InChI InChI 1.03 15467 ALF UYOMQIYKOOHAMK-UHFFFAOYSA-J InChIKey InChI 1.03 15467 ALF 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 tetrafluoroaluminate(1-) 'SYSTEMATIC NAME' ACDLabs 10.04 15467 ALF tetrafluoroaluminum 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15467 ALF 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 AL . AL . . AL . . N -1 . . . . no no . . . . 7.392 . 68.829 . 74.609 . . . . 1 . 15467 ALF F1 . F1 . . F . . N 0 . . . . no no . . . . 8.574 . 70.028 . 75.184 . . . . 2 . 15467 ALF F2 . F2 . . F . . N 0 . . . . no no . . . . 6.161 . 67.636 . 74.036 . . . . 3 . 15467 ALF F3 . F3 . . F . . N 0 . . . . no no . . . . 8.325 . 68.619 . 73.094 . . . . 4 . 15467 ALF F4 . F4 . . F . . N 0 . . . . no no . . . . 6.468 . 69.049 . 76.125 . . . . 5 . 15467 ALF 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 AL F1 no N 1 . 15467 ALF 2 . SING AL F2 no N 2 . 15467 ALF 3 . SING AL F3 no N 3 . 15467 ALF 4 . SING AL F4 no N 4 . 15467 ALF stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 15467 _Chem_comp.ID MG _Chem_comp.Provenance . _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code MG _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 MG _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _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 Oct 17 12:07:47 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 InChI=1S/Mg/q+2 InChI InChI 1.03 15467 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 15467 MG [Mg++] SMILES CACTVS 3.341 15467 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 15467 MG [Mg+2] SMILES ACDLabs 10.04 15467 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 15467 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15467 MG 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 magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 15467 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15467 MG 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 MG . MG . . MG . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 15467 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2H15N13C _Sample.Sf_category sample _Sample.Sf_framecode sample_2H15N13C _Sample.Entry_ID 15467 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; beta phosphoglucomutase closed conformation with glucose-6-phosphate and AlF4- forming a transition state analogue ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'beta phosphoglucomutase' '[U-100% 13C; U-100% 15N; 80% 2H]' . . 1 $beta_phosphoglucomutase . . 1 . . mM 0.2 . . . 15467 1 2 D-glucose-6-phosphate 'natural abundance' . . 2 $BG6 . . 10 . . mM 0.5 . . . 15467 1 3 'ammonium fluoride' 'natural abundance' . . 3 $ALF . . 10 . . mM 0.5 . . . 15467 1 4 'magnesium chloride' 'natural abundance' . . 4 $MG . . 5 . . mM 0.2 . . . 15467 1 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM 0.2 . . . 15467 1 6 'protease inhibitor' 'natural abundance' . . . . . . 1 . . X . . . . 15467 1 7 'aluminum chloride' 'natural abundance' . . . . . . 2.5 . . mM 0.2 . . . 15467 1 8 'potassium HEPES' 'natural abundance' . . . . . . 50 . . mM 1 . . . 15467 1 9 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15467 1 10 D2O . . . . . . . 10 . . % . . . . 15467 1 stop_ save_ save_sample_2H15N _Sample.Sf_category sample _Sample.Sf_framecode sample_2H15N _Sample.Entry_ID 15467 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; beta phosphoglucomutase closed conformation with glucose-6-phosphate and AlF4- forming a transition state analogue ; _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'beta phosphoglucomutase' '[ U-100% 15N; 80% 2H]' . . 1 $beta_phosphoglucomutase . . 1 . . mM 0.2 . . . 15467 2 2 D-glucose-6-phosphate 'natural abundance' . . 2 $BG6 . . 10 . . mM 0.5 . . . 15467 2 3 'ammonium fluoride' 'natural abundance' . . 3 $ALF . . 10 . . mM 0.5 . . . 15467 2 4 'magnesium chloride' 'natural abundance' . . 4 $MG . . 5 . . mM 0.2 . . . 15467 2 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM 0.2 . . . 15467 2 6 'protease inhibitor' 'natural abundance' . . . . . . 1 . . X . . . . 15467 2 7 'aluminum chloride' 'natural abundance' . . . . . . 2.5 . . mM 0.2 . . . 15467 2 8 'potassium HEPES' 'natural abundance' . . . . . . 50 . . mM 1 . . . 15467 2 9 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15467 2 10 D2O . . . . . . . 10 . . % . . . . 15467 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15467 _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 7.2 0.2 pH 15467 1 pressure 1 . atm 15467 1 temperature 298 0.1 K 15467 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 15467 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' ; Banner Lane, Coventry, CV4 9GH ; . 15467 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15467 1 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 15467 _Software.ID 2 _Software.Name FELIX _Software.Version 2004 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' 'San Diego, CA, USA' . 15467 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15467 2 'data analysis' 15467 2 'peak picking' 15467 2 processing 15467 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15467 _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_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15467 _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 . . . 15467 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 15467 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no . . . . . . . . . . 1 $sample_2H15N13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15467 1 2 '3D TROSY HNCO' no . . . . . . . . . . 1 $sample_2H15N13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15467 1 3 '3D TROSY HN(COCA)CB' no . . . . . . . . . . 1 $sample_2H15N13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15467 1 4 '2D {19F}1H,15N-HSQC NOE difference' no . . . . . . . . . . 2 $sample_2H15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15467 1 5 '1D 19F observe' no . . . . . . . . . . 2 $sample_2H15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15467 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15467 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '19F for aluminum tetrafluoride ion' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 15467 1 F 19 trichlorofluoromethane 'methyl fluorine' . . . . ppm 0.0 n/a indirect 0.940940080 . . . 1 $entry_citation . . 1 $entry_citation 15467 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 15467 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 15467 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15467 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.050 _Assigned_chem_shift_list.Chem_shift_15N_err 0.050 _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 ; Backbone 1H, 15N, 13C chemical shifts for beta phosphoglucomutase in complex with glucose-6-phosphate and AlF4- in a closed conformation forming a transition state analogue ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 15467 1 2 '3D TROSY HNCO' . . . 15467 1 3 '3D TROSY HN(COCA)CB' . . . 15467 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID 'TROSY offset' 'amide protons' 1 . . 15467 1 'TROSY offset' 'amide nitrogens' 15 . . 15467 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $Felix . . 15467 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 PHE H H 1 5.292 0.005 . 1 . . . . 2 PHE HN . 15467 1 2 . 1 1 2 2 PHE C C 13 173.830 0.050 . 1 . . . . 2 PHE CO . 15467 1 3 . 1 1 2 2 PHE CB C 13 35.984 0.050 . 1 . . . . 2 PHE CB . 15467 1 4 . 1 1 2 2 PHE N N 15 117.349 0.050 . 1 . . . . 2 PHE N . 15467 1 5 . 1 1 3 3 LYS H H 1 8.760 0.005 . 1 . . . . 3 LYS HN . 15467 1 6 . 1 1 3 3 LYS C C 13 176.560 0.050 . 1 . . . . 3 LYS CO . 15467 1 7 . 1 1 3 3 LYS CB C 13 35.634 0.050 . 1 . . . . 3 LYS CB . 15467 1 8 . 1 1 3 3 LYS N N 15 116.633 0.050 . 1 . . . . 3 LYS N . 15467 1 9 . 1 1 4 4 ALA H H 1 7.648 0.005 . 1 . . . . 4 ALA HN . 15467 1 10 . 1 1 4 4 ALA C C 13 175.315 0.050 . 1 . . . . 4 ALA CO . 15467 1 11 . 1 1 4 4 ALA CB C 13 22.512 0.050 . 1 . . . . 4 ALA CB . 15467 1 12 . 1 1 4 4 ALA N N 15 121.184 0.050 . 1 . . . . 4 ALA N . 15467 1 13 . 1 1 5 5 VAL H H 1 8.639 0.005 . 1 . . . . 5 VAL HN . 15467 1 14 . 1 1 5 5 VAL C C 13 172.800 0.050 . 1 . . . . 5 VAL CO . 15467 1 15 . 1 1 5 5 VAL CB C 13 32.765 0.050 . 1 . . . . 5 VAL CB . 15467 1 16 . 1 1 5 5 VAL N N 15 120.082 0.050 . 1 . . . . 5 VAL N . 15467 1 17 . 1 1 6 6 LEU H H 1 9.329 0.005 . 1 . . . . 6 LEU HN . 15467 1 18 . 1 1 6 6 LEU C C 13 175.630 0.050 . 1 . . . . 6 LEU CO . 15467 1 19 . 1 1 6 6 LEU CB C 13 40.444 0.050 . 1 . . . . 6 LEU CB . 15467 1 20 . 1 1 6 6 LEU N N 15 126.136 0.050 . 1 . . . . 6 LEU N . 15467 1 21 . 1 1 7 7 PHE H H 1 9.538 0.005 . 1 . . . . 7 PHE HN . 15467 1 22 . 1 1 7 7 PHE C C 13 177.891 0.050 . 1 . . . . 7 PHE CO . 15467 1 23 . 1 1 7 7 PHE CB C 13 40.426 0.050 . 1 . . . . 7 PHE CB . 15467 1 24 . 1 1 7 7 PHE N N 15 122.848 0.050 . 1 . . . . 7 PHE N . 15467 1 25 . 1 1 8 8 ASP H H 1 7.437 0.005 . 1 . . . . 8 ASP HN . 15467 1 26 . 1 1 8 8 ASP C C 13 172.175 0.050 . 1 . . . . 8 ASP CO . 15467 1 27 . 1 1 8 8 ASP CB C 13 44.011 0.050 . 1 . . . . 8 ASP CB . 15467 1 28 . 1 1 8 8 ASP N N 15 122.362 0.050 . 1 . . . . 8 ASP N . 15467 1 29 . 1 1 9 9 LEU H H 1 7.477 0.005 . 1 . . . . 9 LEU HN . 15467 1 30 . 1 1 9 9 LEU C C 13 179.218 0.050 . 1 . . . . 9 LEU CO . 15467 1 31 . 1 1 9 9 LEU CB C 13 44.187 0.050 . 1 . . . . 9 LEU CB . 15467 1 32 . 1 1 9 9 LEU N N 15 119.114 0.050 . 1 . . . . 9 LEU N . 15467 1 33 . 1 1 10 10 ASP H H 1 9.283 0.005 . 1 . . . . 10 ASP HN . 15467 1 34 . 1 1 10 10 ASP C C 13 176.972 0.050 . 1 . . . . 10 ASP CO . 15467 1 35 . 1 1 10 10 ASP CB C 13 38.444 0.050 . 1 . . . . 10 ASP CB . 15467 1 36 . 1 1 10 10 ASP N N 15 123.986 0.050 . 1 . . . . 10 ASP N . 15467 1 37 . 1 1 11 11 GLY H H 1 8.977 0.005 . 1 . . . . 11 GLY HN . 15467 1 38 . 1 1 11 11 GLY C C 13 171.363 0.050 . 1 . . . . 11 GLY CO . 15467 1 39 . 1 1 11 11 GLY N N 15 116.806 0.050 . 1 . . . . 11 GLY N . 15467 1 40 . 1 1 12 12 VAL H H 1 7.580 0.005 . 1 . . . . 12 VAL HN . 15467 1 41 . 1 1 12 12 VAL C C 13 173.373 0.050 . 1 . . . . 12 VAL CO . 15467 1 42 . 1 1 12 12 VAL CB C 13 33.181 0.050 . 1 . . . . 12 VAL CB . 15467 1 43 . 1 1 12 12 VAL N N 15 118.878 0.050 . 1 . . . . 12 VAL N . 15467 1 44 . 1 1 13 13 ILE H H 1 8.480 0.005 . 1 . . . . 13 ILE HN . 15467 1 45 . 1 1 13 13 ILE C C 13 175.245 0.050 . 1 . . . . 13 ILE CO . 15467 1 46 . 1 1 13 13 ILE CB C 13 38.036 0.050 . 1 . . . . 13 ILE CB . 15467 1 47 . 1 1 13 13 ILE N N 15 115.385 0.050 . 1 . . . . 13 ILE N . 15467 1 48 . 1 1 14 14 THR H H 1 7.196 0.005 . 1 . . . . 14 THR HN . 15467 1 49 . 1 1 14 14 THR C C 13 173.155 0.050 . 1 . . . . 14 THR CO . 15467 1 50 . 1 1 14 14 THR CB C 13 67.691 0.050 . 1 . . . . 14 THR CB . 15467 1 51 . 1 1 14 14 THR N N 15 110.280 0.050 . 1 . . . . 14 THR N . 15467 1 52 . 1 1 15 15 ASP H H 1 8.017 0.005 . 1 . . . . 15 ASP HN . 15467 1 53 . 1 1 15 15 ASP C C 13 177.093 0.050 . 1 . . . . 15 ASP CO . 15467 1 54 . 1 1 15 15 ASP CB C 13 39.911 0.050 . 1 . . . . 15 ASP CB . 15467 1 55 . 1 1 15 15 ASP N N 15 128.268 0.050 . 1 . . . . 15 ASP N . 15467 1 56 . 1 1 16 16 THR H H 1 7.747 0.005 . 1 . . . . 16 THR HN . 15467 1 57 . 1 1 16 16 THR C C 13 178.843 0.050 . 1 . . . . 16 THR CO . 15467 1 58 . 1 1 16 16 THR CB C 13 66.105 0.050 . 1 . . . . 16 THR CB . 15467 1 59 . 1 1 16 16 THR N N 15 108.688 0.050 . 1 . . . . 16 THR N . 15467 1 60 . 1 1 17 17 ALA H H 1 7.292 0.005 . 1 . . . . 17 ALA HN . 15467 1 61 . 1 1 17 17 ALA C C 13 181.585 0.050 . 1 . . . . 17 ALA CO . 15467 1 62 . 1 1 17 17 ALA CB C 13 16.592 0.050 . 1 . . . . 17 ALA CB . 15467 1 63 . 1 1 17 17 ALA N N 15 124.703 0.050 . 1 . . . . 17 ALA N . 15467 1 64 . 1 1 18 18 GLU H H 1 8.103 0.005 . 1 . . . . 18 GLU HN . 15467 1 65 . 1 1 18 18 GLU C C 13 178.138 0.050 . 1 . . . . 18 GLU CO . 15467 1 66 . 1 1 18 18 GLU CB C 13 28.308 0.050 . 1 . . . . 18 GLU CB . 15467 1 67 . 1 1 18 18 GLU N N 15 122.461 0.050 . 1 . . . . 18 GLU N . 15467 1 68 . 1 1 19 19 TYR H H 1 6.544 0.005 . 1 . . . . 19 TYR HN . 15467 1 69 . 1 1 19 19 TYR C C 13 177.939 0.050 . 1 . . . . 19 TYR CO . 15467 1 70 . 1 1 19 19 TYR CB C 13 36.510 0.050 . 1 . . . . 19 TYR CB . 15467 1 71 . 1 1 19 19 TYR N N 15 118.220 0.050 . 1 . . . . 19 TYR N . 15467 1 72 . 1 1 20 20 HIS H H 1 8.512 0.005 . 1 . . . . 20 HIS HN . 15467 1 73 . 1 1 20 20 HIS C C 13 177.594 0.050 . 1 . . . . 20 HIS CO . 15467 1 74 . 1 1 20 20 HIS CB C 13 31.124 0.050 . 1 . . . . 20 HIS CB . 15467 1 75 . 1 1 20 20 HIS N N 15 121.047 0.050 . 1 . . . . 20 HIS N . 15467 1 76 . 1 1 21 21 PHE H H 1 7.791 0.005 . 1 . . . . 21 PHE HN . 15467 1 77 . 1 1 21 21 PHE C C 13 176.614 0.050 . 1 . . . . 21 PHE CO . 15467 1 78 . 1 1 21 21 PHE CB C 13 37.686 0.050 . 1 . . . . 21 PHE CB . 15467 1 79 . 1 1 21 21 PHE N N 15 117.844 0.050 . 1 . . . . 21 PHE N . 15467 1 80 . 1 1 22 22 ARG H H 1 8.406 0.005 . 1 . . . . 22 ARG HN . 15467 1 81 . 1 1 22 22 ARG C C 13 179.914 0.050 . 1 . . . . 22 ARG CO . 15467 1 82 . 1 1 22 22 ARG CB C 13 29.773 0.050 . 1 . . . . 22 ARG CB . 15467 1 83 . 1 1 22 22 ARG N N 15 117.858 0.050 . 1 . . . . 22 ARG N . 15467 1 84 . 1 1 23 23 ALA H H 1 8.581 0.005 . 1 . . . . 23 ALA HN . 15467 1 85 . 1 1 23 23 ALA C C 13 180.390 0.050 . 1 . . . . 23 ALA CO . 15467 1 86 . 1 1 23 23 ALA CB C 13 17.997 0.050 . 1 . . . . 23 ALA CB . 15467 1 87 . 1 1 23 23 ALA N N 15 122.069 0.050 . 1 . . . . 23 ALA N . 15467 1 88 . 1 1 24 24 TRP H H 1 8.810 0.005 . 1 . . . . 24 TRP HN . 15467 1 89 . 1 1 24 24 TRP C C 13 178.553 0.050 . 1 . . . . 24 TRP CO . 15467 1 90 . 1 1 24 24 TRP CB C 13 29.191 0.050 . 1 . . . . 24 TRP CB . 15467 1 91 . 1 1 24 24 TRP N N 15 121.899 0.050 . 1 . . . . 24 TRP N . 15467 1 92 . 1 1 25 25 LYS H H 1 8.922 0.005 . 1 . . . . 25 LYS HN . 15467 1 93 . 1 1 25 25 LYS C C 13 178.036 0.050 . 1 . . . . 25 LYS CO . 15467 1 94 . 1 1 25 25 LYS CB C 13 31.711 0.050 . 1 . . . . 25 LYS CB . 15467 1 95 . 1 1 25 25 LYS N N 15 120.936 0.050 . 1 . . . . 25 LYS N . 15467 1 96 . 1 1 26 26 ALA H H 1 7.694 0.005 . 1 . . . . 26 ALA HN . 15467 1 97 . 1 1 26 26 ALA C C 13 180.737 0.050 . 1 . . . . 26 ALA CO . 15467 1 98 . 1 1 26 26 ALA CB C 13 17.181 0.050 . 1 . . . . 26 ALA CB . 15467 1 99 . 1 1 26 26 ALA N N 15 119.735 0.050 . 1 . . . . 26 ALA N . 15467 1 100 . 1 1 27 27 LEU H H 1 7.568 0.005 . 1 . . . . 27 LEU HN . 15467 1 101 . 1 1 27 27 LEU C C 13 178.697 0.050 . 1 . . . . 27 LEU CO . 15467 1 102 . 1 1 27 27 LEU CB C 13 40.795 0.050 . 1 . . . . 27 LEU CB . 15467 1 103 . 1 1 27 27 LEU N N 15 121.022 0.050 . 1 . . . . 27 LEU N . 15467 1 104 . 1 1 28 28 ALA H H 1 8.632 0.005 . 1 . . . . 28 ALA HN . 15467 1 105 . 1 1 28 28 ALA C C 13 179.915 0.050 . 1 . . . . 28 ALA CO . 15467 1 106 . 1 1 28 28 ALA CB C 13 17.589 0.050 . 1 . . . . 28 ALA CB . 15467 1 107 . 1 1 28 28 ALA N N 15 121.120 0.050 . 1 . . . . 28 ALA N . 15467 1 108 . 1 1 29 29 GLU H H 1 8.316 0.005 . 1 . . . . 29 GLU HN . 15467 1 109 . 1 1 29 29 GLU C C 13 180.644 0.050 . 1 . . . . 29 GLU CO . 15467 1 110 . 1 1 29 29 GLU CB C 13 28.316 0.050 . 1 . . . . 29 GLU CB . 15467 1 111 . 1 1 29 29 GLU N N 15 116.984 0.050 . 1 . . . . 29 GLU N . 15467 1 112 . 1 1 30 30 GLU H H 1 7.915 0.005 . 1 . . . . 30 GLU HN . 15467 1 113 . 1 1 30 30 GLU C C 13 178.925 0.050 . 1 . . . . 30 GLU CO . 15467 1 114 . 1 1 30 30 GLU CB C 13 28.964 0.050 . 1 . . . . 30 GLU CB . 15467 1 115 . 1 1 30 30 GLU N N 15 121.773 0.050 . 1 . . . . 30 GLU N . 15467 1 116 . 1 1 31 31 ILE H H 1 7.600 0.005 . 1 . . . . 31 ILE HN . 15467 1 117 . 1 1 31 31 ILE C C 13 175.928 0.050 . 1 . . . . 31 ILE CO . 15467 1 118 . 1 1 31 31 ILE CB C 13 36.869 0.050 . 1 . . . . 31 ILE CB . 15467 1 119 . 1 1 31 31 ILE N N 15 111.701 0.050 . 1 . . . . 31 ILE N . 15467 1 120 . 1 1 32 32 GLY H H 1 7.544 0.005 . 1 . . . . 32 GLY HN . 15467 1 121 . 1 1 32 32 GLY C C 13 174.462 0.050 . 1 . . . . 32 GLY CO . 15467 1 122 . 1 1 32 32 GLY N N 15 109.549 0.050 . 1 . . . . 32 GLY N . 15467 1 123 . 1 1 33 33 ILE H H 1 8.394 0.005 . 1 . . . . 33 ILE HN . 15467 1 124 . 1 1 33 33 ILE C C 13 175.050 0.050 . 1 . . . . 33 ILE CO . 15467 1 125 . 1 1 33 33 ILE CB C 13 38.388 0.050 . 1 . . . . 33 ILE CB . 15467 1 126 . 1 1 33 33 ILE N N 15 123.219 0.050 . 1 . . . . 33 ILE N . 15467 1 127 . 1 1 34 34 ASN H H 1 8.473 0.005 . 1 . . . . 34 ASN HN . 15467 1 128 . 1 1 34 34 ASN C C 13 175.368 0.050 . 1 . . . . 34 ASN CO . 15467 1 129 . 1 1 34 34 ASN CB C 13 39.504 0.050 . 1 . . . . 34 ASN CB . 15467 1 130 . 1 1 34 34 ASN N N 15 126.232 0.050 . 1 . . . . 34 ASN N . 15467 1 131 . 1 1 35 35 GLY H H 1 7.762 0.005 . 1 . . . . 35 GLY HN . 15467 1 132 . 1 1 35 35 GLY C C 13 174.048 0.050 . 1 . . . . 35 GLY CO . 15467 1 133 . 1 1 35 35 GLY N N 15 106.930 0.050 . 1 . . . . 35 GLY N . 15467 1 134 . 1 1 36 36 VAL H H 1 8.641 0.005 . 1 . . . . 36 VAL HN . 15467 1 135 . 1 1 36 36 VAL C C 13 173.584 0.050 . 1 . . . . 36 VAL CO . 15467 1 136 . 1 1 36 36 VAL CB C 13 27.961 0.050 . 1 . . . . 36 VAL CB . 15467 1 137 . 1 1 36 36 VAL N N 15 123.290 0.050 . 1 . . . . 36 VAL N . 15467 1 138 . 1 1 37 37 ASP H H 1 7.491 0.005 . 1 . . . . 37 ASP HN . 15467 1 139 . 1 1 37 37 ASP C C 13 176.379 0.050 . 1 . . . . 37 ASP CO . 15467 1 140 . 1 1 37 37 ASP CB C 13 41.786 0.050 . 1 . . . . 37 ASP CB . 15467 1 141 . 1 1 37 37 ASP N N 15 126.781 0.050 . 1 . . . . 37 ASP N . 15467 1 142 . 1 1 38 38 ARG H H 1 8.392 0.005 . 1 . . . . 38 ARG HN . 15467 1 143 . 1 1 38 38 ARG C C 13 178.639 0.050 . 1 . . . . 38 ARG CO . 15467 1 144 . 1 1 38 38 ARG CB C 13 28.484 0.050 . 1 . . . . 38 ARG CB . 15467 1 145 . 1 1 38 38 ARG N N 15 118.883 0.050 . 1 . . . . 38 ARG N . 15467 1 146 . 1 1 39 39 GLN H H 1 7.988 0.005 . 1 . . . . 39 GLN HN . 15467 1 147 . 1 1 39 39 GLN C C 13 179.960 0.050 . 1 . . . . 39 GLN CO . 15467 1 148 . 1 1 39 39 GLN CB C 13 27.488 0.050 . 1 . . . . 39 GLN CB . 15467 1 149 . 1 1 39 39 GLN N N 15 119.927 0.050 . 1 . . . . 39 GLN N . 15467 1 150 . 1 1 40 40 PHE H H 1 8.885 0.005 . 1 . . . . 40 PHE HN . 15467 1 151 . 1 1 40 40 PHE C C 13 177.786 0.050 . 1 . . . . 40 PHE CO . 15467 1 152 . 1 1 40 40 PHE CB C 13 39.044 0.050 . 1 . . . . 40 PHE CB . 15467 1 153 . 1 1 40 40 PHE N N 15 125.370 0.050 . 1 . . . . 40 PHE N . 15467 1 154 . 1 1 41 41 ASN H H 1 8.619 0.005 . 1 . . . . 41 ASN HN . 15467 1 155 . 1 1 41 41 ASN C C 13 177.178 0.050 . 1 . . . . 41 ASN CO . 15467 1 156 . 1 1 41 41 ASN CB C 13 39.271 0.050 . 1 . . . . 41 ASN CB . 15467 1 157 . 1 1 41 41 ASN N N 15 114.885 0.050 . 1 . . . . 41 ASN N . 15467 1 158 . 1 1 42 42 GLU H H 1 7.426 0.005 . 1 . . . . 42 GLU HN . 15467 1 159 . 1 1 42 42 GLU C C 13 179.593 0.050 . 1 . . . . 42 GLU CO . 15467 1 160 . 1 1 42 42 GLU CB C 13 28.366 0.050 . 1 . . . . 42 GLU CB . 15467 1 161 . 1 1 42 42 GLU N N 15 118.386 0.050 . 1 . . . . 42 GLU N . 15467 1 162 . 1 1 43 43 GLN H H 1 8.089 0.005 . 1 . . . . 43 GLN HN . 15467 1 163 . 1 1 43 43 GLN C C 13 174.771 0.050 . 1 . . . . 43 GLN CO . 15467 1 164 . 1 1 43 43 GLN CB C 13 28.074 0.050 . 1 . . . . 43 GLN CB . 15467 1 165 . 1 1 43 43 GLN N N 15 116.905 0.050 . 1 . . . . 43 GLN N . 15467 1 166 . 1 1 44 44 LEU H H 1 7.038 0.005 . 1 . . . . 44 LEU HN . 15467 1 167 . 1 1 44 44 LEU C C 13 179.447 0.050 . 1 . . . . 44 LEU CO . 15467 1 168 . 1 1 44 44 LEU CB C 13 40.210 0.050 . 1 . . . . 44 LEU CB . 15467 1 169 . 1 1 44 44 LEU N N 15 115.851 0.050 . 1 . . . . 44 LEU N . 15467 1 170 . 1 1 45 45 LYS H H 1 7.207 0.005 . 1 . . . . 45 LYS HN . 15467 1 171 . 1 1 45 45 LYS C C 13 176.618 0.050 . 1 . . . . 45 LYS CO . 15467 1 172 . 1 1 45 45 LYS CB C 13 32.589 0.050 . 1 . . . . 45 LYS CB . 15467 1 173 . 1 1 45 45 LYS N N 15 122.399 0.050 . 1 . . . . 45 LYS N . 15467 1 174 . 1 1 46 46 GLY H H 1 8.623 0.005 . 1 . . . . 46 GLY HN . 15467 1 175 . 1 1 46 46 GLY C C 13 172.949 0.050 . 1 . . . . 46 GLY CO . 15467 1 176 . 1 1 46 46 GLY N N 15 113.431 0.050 . 1 . . . . 46 GLY N . 15467 1 177 . 1 1 47 47 VAL H H 1 6.933 0.005 . 1 . . . . 47 VAL HN . 15467 1 178 . 1 1 47 47 VAL C C 13 176.261 0.050 . 1 . . . . 47 VAL CO . 15467 1 179 . 1 1 47 47 VAL CB C 13 30.779 0.050 . 1 . . . . 47 VAL CB . 15467 1 180 . 1 1 47 47 VAL N N 15 116.736 0.050 . 1 . . . . 47 VAL N . 15467 1 181 . 1 1 48 48 SER H H 1 8.636 0.005 . 1 . . . . 48 SER HN . 15467 1 182 . 1 1 48 48 SER C C 13 174.154 0.050 . 1 . . . . 48 SER CO . 15467 1 183 . 1 1 48 48 SER CB C 13 64.872 0.050 . 1 . . . . 48 SER CB . 15467 1 184 . 1 1 48 48 SER N N 15 119.142 0.050 . 1 . . . . 48 SER N . 15467 1 185 . 1 1 49 49 ARG H H 1 8.811 0.005 . 1 . . . . 49 ARG HN . 15467 1 186 . 1 1 49 49 ARG C C 13 178.038 0.050 . 1 . . . . 49 ARG CO . 15467 1 187 . 1 1 49 49 ARG CB C 13 31.366 0.050 . 1 . . . . 49 ARG CB . 15467 1 188 . 1 1 49 49 ARG N N 15 126.505 0.050 . 1 . . . . 49 ARG N . 15467 1 189 . 1 1 50 50 GLU H H 1 9.029 0.005 . 1 . . . . 50 GLU HN . 15467 1 190 . 1 1 50 50 GLU C C 13 178.451 0.050 . 1 . . . . 50 GLU CO . 15467 1 191 . 1 1 50 50 GLU CB C 13 27.726 0.050 . 1 . . . . 50 GLU CB . 15467 1 192 . 1 1 50 50 GLU N N 15 117.505 0.050 . 1 . . . . 50 GLU N . 15467 1 193 . 1 1 51 51 ASP H H 1 7.960 0.005 . 1 . . . . 51 ASP HN . 15467 1 194 . 1 1 51 51 ASP C C 13 179.085 0.050 . 1 . . . . 51 ASP CO . 15467 1 195 . 1 1 51 51 ASP CB C 13 39.617 0.050 . 1 . . . . 51 ASP CB . 15467 1 196 . 1 1 51 51 ASP N N 15 120.054 0.050 . 1 . . . . 51 ASP N . 15467 1 197 . 1 1 52 52 SER H H 1 8.354 0.005 . 1 . . . . 52 SER HN . 15467 1 198 . 1 1 52 52 SER C C 13 173.842 0.050 . 1 . . . . 52 SER CO . 15467 1 199 . 1 1 52 52 SER CB C 13 63.173 0.050 . 1 . . . . 52 SER CB . 15467 1 200 . 1 1 52 52 SER N N 15 118.660 0.050 . 1 . . . . 52 SER N . 15467 1 201 . 1 1 53 53 LEU H H 1 7.156 0.005 . 1 . . . . 53 LEU HN . 15467 1 202 . 1 1 53 53 LEU C C 13 178.135 0.050 . 1 . . . . 53 LEU CO . 15467 1 203 . 1 1 53 53 LEU CB C 13 38.683 0.050 . 1 . . . . 53 LEU CB . 15467 1 204 . 1 1 53 53 LEU N N 15 121.404 0.050 . 1 . . . . 53 LEU N . 15467 1 205 . 1 1 54 54 GLN H H 1 8.203 0.005 . 1 . . . . 54 GLN HN . 15467 1 206 . 1 1 54 54 GLN C C 13 177.404 0.050 . 1 . . . . 54 GLN CO . 15467 1 207 . 1 1 54 54 GLN CB C 13 28.246 0.050 . 1 . . . . 54 GLN CB . 15467 1 208 . 1 1 54 54 GLN N N 15 117.688 0.050 . 1 . . . . 54 GLN N . 15467 1 209 . 1 1 55 55 LYS H H 1 7.644 0.005 . 1 . . . . 55 LYS HN . 15467 1 210 . 1 1 55 55 LYS C C 13 179.844 0.050 . 1 . . . . 55 LYS CO . 15467 1 211 . 1 1 55 55 LYS CB C 13 31.886 0.050 . 1 . . . . 55 LYS CB . 15467 1 212 . 1 1 55 55 LYS N N 15 117.947 0.050 . 1 . . . . 55 LYS N . 15467 1 213 . 1 1 56 56 ILE H H 1 7.504 0.005 . 1 . . . . 56 ILE HN . 15467 1 214 . 1 1 56 56 ILE C C 13 177.199 0.050 . 1 . . . . 56 ILE CO . 15467 1 215 . 1 1 56 56 ILE CB C 13 37.684 0.050 . 1 . . . . 56 ILE CB . 15467 1 216 . 1 1 56 56 ILE N N 15 120.976 0.050 . 1 . . . . 56 ILE N . 15467 1 217 . 1 1 57 57 LEU H H 1 8.437 0.005 . 1 . . . . 57 LEU HN . 15467 1 218 . 1 1 57 57 LEU C C 13 180.957 0.050 . 1 . . . . 57 LEU CO . 15467 1 219 . 1 1 57 57 LEU CB C 13 38.917 0.050 . 1 . . . . 57 LEU CB . 15467 1 220 . 1 1 57 57 LEU N N 15 119.331 0.050 . 1 . . . . 57 LEU N . 15467 1 221 . 1 1 58 58 ASP H H 1 8.641 0.005 . 1 . . . . 58 ASP HN . 15467 1 222 . 1 1 58 58 ASP C C 13 179.445 0.050 . 1 . . . . 58 ASP CO . 15467 1 223 . 1 1 58 58 ASP CB C 13 39.446 0.050 . 1 . . . . 58 ASP CB . 15467 1 224 . 1 1 58 58 ASP N N 15 119.449 0.050 . 1 . . . . 58 ASP N . 15467 1 225 . 1 1 59 59 LEU H H 1 7.653 0.005 . 1 . . . . 59 LEU HN . 15467 1 226 . 1 1 59 59 LEU C C 13 178.126 0.050 . 1 . . . . 59 LEU CO . 15467 1 227 . 1 1 59 59 LEU CB C 13 40.731 0.050 . 1 . . . . 59 LEU CB . 15467 1 228 . 1 1 59 59 LEU N N 15 123.571 0.050 . 1 . . . . 59 LEU N . 15467 1 229 . 1 1 60 60 ALA H H 1 6.990 0.005 . 1 . . . . 60 ALA HN . 15467 1 230 . 1 1 60 60 ALA C C 13 176.089 0.050 . 1 . . . . 60 ALA CO . 15467 1 231 . 1 1 60 60 ALA CB C 13 20.398 0.050 . 1 . . . . 60 ALA CB . 15467 1 232 . 1 1 60 60 ALA N N 15 118.782 0.050 . 1 . . . . 60 ALA N . 15467 1 233 . 1 1 61 61 ASP H H 1 7.883 0.005 . 1 . . . . 61 ASP HN . 15467 1 234 . 1 1 61 61 ASP C C 13 174.662 0.050 . 1 . . . . 61 ASP CO . 15467 1 235 . 1 1 61 61 ASP CB C 13 39.389 0.050 . 1 . . . . 61 ASP CB . 15467 1 236 . 1 1 61 61 ASP N N 15 120.897 0.050 . 1 . . . . 61 ASP N . 15467 1 237 . 1 1 62 62 LYS H H 1 7.875 0.005 . 1 . . . . 62 LYS HN . 15467 1 238 . 1 1 62 62 LYS C C 13 175.407 0.050 . 1 . . . . 62 LYS CO . 15467 1 239 . 1 1 62 62 LYS CB C 13 33.293 0.050 . 1 . . . . 62 LYS CB . 15467 1 240 . 1 1 62 62 LYS N N 15 118.839 0.050 . 1 . . . . 62 LYS N . 15467 1 241 . 1 1 63 63 LYS H H 1 8.497 0.005 . 1 . . . . 63 LYS HN . 15467 1 242 . 1 1 63 63 LYS C C 13 176.348 0.050 . 1 . . . . 63 LYS CO . 15467 1 243 . 1 1 63 63 LYS CB C 13 32.235 0.050 . 1 . . . . 63 LYS CB . 15467 1 244 . 1 1 63 63 LYS N N 15 126.817 0.050 . 1 . . . . 63 LYS N . 15467 1 245 . 1 1 64 64 VAL H H 1 8.410 0.005 . 1 . . . . 64 VAL HN . 15467 1 246 . 1 1 64 64 VAL C C 13 175.825 0.050 . 1 . . . . 64 VAL CO . 15467 1 247 . 1 1 64 64 VAL CB C 13 34.465 0.050 . 1 . . . . 64 VAL CB . 15467 1 248 . 1 1 64 64 VAL N N 15 116.627 0.050 . 1 . . . . 64 VAL N . 15467 1 249 . 1 1 65 65 SER H H 1 9.000 0.005 . 1 . . . . 65 SER HN . 15467 1 250 . 1 1 65 65 SER C C 13 174.616 0.050 . 1 . . . . 65 SER CO . 15467 1 251 . 1 1 65 65 SER CB C 13 64.754 0.050 . 1 . . . . 65 SER CB . 15467 1 252 . 1 1 65 65 SER N N 15 119.569 0.050 . 1 . . . . 65 SER N . 15467 1 253 . 1 1 66 66 ALA H H 1 8.903 0.005 . 1 . . . . 66 ALA HN . 15467 1 254 . 1 1 66 66 ALA C C 13 181.021 0.050 . 1 . . . . 66 ALA CO . 15467 1 255 . 1 1 66 66 ALA CB C 13 17.232 0.050 . 1 . . . . 66 ALA CB . 15467 1 256 . 1 1 66 66 ALA N N 15 124.309 0.050 . 1 . . . . 66 ALA N . 15467 1 257 . 1 1 67 67 GLU H H 1 8.582 0.005 . 1 . . . . 67 GLU HN . 15467 1 258 . 1 1 67 67 GLU C C 13 179.432 0.050 . 1 . . . . 67 GLU CO . 15467 1 259 . 1 1 67 67 GLU CB C 13 28.486 0.050 . 1 . . . . 67 GLU CB . 15467 1 260 . 1 1 67 67 GLU N N 15 118.045 0.050 . 1 . . . . 67 GLU N . 15467 1 261 . 1 1 68 68 GLU H H 1 7.883 0.005 . 1 . . . . 68 GLU HN . 15467 1 262 . 1 1 68 68 GLU C C 13 178.500 0.050 . 1 . . . . 68 GLU CO . 15467 1 263 . 1 1 68 68 GLU CB C 13 29.484 0.050 . 1 . . . . 68 GLU CB . 15467 1 264 . 1 1 68 68 GLU N N 15 122.961 0.050 . 1 . . . . 68 GLU N . 15467 1 265 . 1 1 69 69 PHE H H 1 8.837 0.005 . 1 . . . . 69 PHE HN . 15467 1 266 . 1 1 69 69 PHE C C 13 176.714 0.050 . 1 . . . . 69 PHE CO . 15467 1 267 . 1 1 69 69 PHE CB C 13 38.917 0.050 . 1 . . . . 69 PHE CB . 15467 1 268 . 1 1 69 69 PHE N N 15 121.576 0.050 . 1 . . . . 69 PHE N . 15467 1 269 . 1 1 70 70 LYS H H 1 7.659 0.005 . 1 . . . . 70 LYS HN . 15467 1 270 . 1 1 70 70 LYS C C 13 180.059 0.050 . 1 . . . . 70 LYS CO . 15467 1 271 . 1 1 70 70 LYS CB C 13 31.825 0.050 . 1 . . . . 70 LYS CB . 15467 1 272 . 1 1 70 70 LYS N N 15 116.377 0.050 . 1 . . . . 70 LYS N . 15467 1 273 . 1 1 71 71 GLU H H 1 7.797 0.005 . 1 . . . . 71 GLU HN . 15467 1 274 . 1 1 71 71 GLU C C 13 178.914 0.050 . 1 . . . . 71 GLU CO . 15467 1 275 . 1 1 71 71 GLU CB C 13 28.428 0.050 . 1 . . . . 71 GLU CB . 15467 1 276 . 1 1 71 71 GLU N N 15 121.183 0.050 . 1 . . . . 71 GLU N . 15467 1 277 . 1 1 72 72 LEU H H 1 8.413 0.005 . 1 . . . . 72 LEU HN . 15467 1 278 . 1 1 72 72 LEU C C 13 178.240 0.050 . 1 . . . . 72 LEU CO . 15467 1 279 . 1 1 72 72 LEU CB C 13 41.727 0.050 . 1 . . . . 72 LEU CB . 15467 1 280 . 1 1 72 72 LEU N N 15 122.110 0.050 . 1 . . . . 72 LEU N . 15467 1 281 . 1 1 73 73 ALA H H 1 7.730 0.005 . 1 . . . . 73 ALA HN . 15467 1 282 . 1 1 73 73 ALA C C 13 179.087 0.050 . 1 . . . . 73 ALA CO . 15467 1 283 . 1 1 73 73 ALA CB C 13 16.008 0.050 . 1 . . . . 73 ALA CB . 15467 1 284 . 1 1 73 73 ALA N N 15 120.701 0.050 . 1 . . . . 73 ALA N . 15467 1 285 . 1 1 74 74 LYS H H 1 7.676 0.005 . 1 . . . . 74 LYS HN . 15467 1 286 . 1 1 74 74 LYS C C 13 178.198 0.050 . 1 . . . . 74 LYS CO . 15467 1 287 . 1 1 74 74 LYS CB C 13 31.473 0.050 . 1 . . . . 74 LYS CB . 15467 1 288 . 1 1 74 74 LYS N N 15 119.040 0.050 . 1 . . . . 74 LYS N . 15467 1 289 . 1 1 75 75 ARG H H 1 8.325 0.005 . 1 . . . . 75 ARG HN . 15467 1 290 . 1 1 75 75 ARG C C 13 179.540 0.050 . 1 . . . . 75 ARG CO . 15467 1 291 . 1 1 75 75 ARG CB C 13 29.488 0.050 . 1 . . . . 75 ARG CB . 15467 1 292 . 1 1 75 75 ARG N N 15 121.493 0.050 . 1 . . . . 75 ARG N . 15467 1 293 . 1 1 76 76 LYS H H 1 7.805 0.005 . 1 . . . . 76 LYS HN . 15467 1 294 . 1 1 76 76 LYS C C 13 179.131 0.050 . 1 . . . . 76 LYS CO . 15467 1 295 . 1 1 76 76 LYS CB C 13 29.543 0.050 . 1 . . . . 76 LYS CB . 15467 1 296 . 1 1 76 76 LYS N N 15 119.624 0.050 . 1 . . . . 76 LYS N . 15467 1 297 . 1 1 77 77 ASN H H 1 8.009 0.005 . 1 . . . . 77 ASN HN . 15467 1 298 . 1 1 77 77 ASN C C 13 175.825 0.050 . 1 . . . . 77 ASN CO . 15467 1 299 . 1 1 77 77 ASN CB C 13 38.154 0.050 . 1 . . . . 77 ASN CB . 15467 1 300 . 1 1 77 77 ASN N N 15 118.744 0.050 . 1 . . . . 77 ASN N . 15467 1 301 . 1 1 78 78 ASP H H 1 8.999 0.005 . 1 . . . . 78 ASP HN . 15467 1 302 . 1 1 78 78 ASP C C 13 179.235 0.050 . 1 . . . . 78 ASP CO . 15467 1 303 . 1 1 78 78 ASP CB C 13 39.212 0.050 . 1 . . . . 78 ASP CB . 15467 1 304 . 1 1 78 78 ASP N N 15 119.565 0.050 . 1 . . . . 78 ASP N . 15467 1 305 . 1 1 79 79 ASN H H 1 7.513 0.005 . 1 . . . . 79 ASN HN . 15467 1 306 . 1 1 79 79 ASN C C 13 176.927 0.050 . 1 . . . . 79 ASN CO . 15467 1 307 . 1 1 79 79 ASN CB C 13 37.689 0.050 . 1 . . . . 79 ASN CB . 15467 1 308 . 1 1 79 79 ASN N N 15 119.051 0.050 . 1 . . . . 79 ASN N . 15467 1 309 . 1 1 80 80 TYR H H 1 8.590 0.005 . 1 . . . . 80 TYR HN . 15467 1 310 . 1 1 80 80 TYR C C 13 176.721 0.050 . 1 . . . . 80 TYR CO . 15467 1 311 . 1 1 80 80 TYR CB C 13 38.623 0.050 . 1 . . . . 80 TYR CB . 15467 1 312 . 1 1 80 80 TYR N N 15 123.219 0.050 . 1 . . . . 80 TYR N . 15467 1 313 . 1 1 81 81 VAL H H 1 8.941 0.005 . 1 . . . . 81 VAL HN . 15467 1 314 . 1 1 81 81 VAL C C 13 179.028 0.050 . 1 . . . . 81 VAL CO . 15467 1 315 . 1 1 81 81 VAL CB C 13 30.479 0.050 . 1 . . . . 81 VAL CB . 15467 1 316 . 1 1 81 81 VAL N N 15 118.553 0.050 . 1 . . . . 81 VAL N . 15467 1 317 . 1 1 82 82 LYS H H 1 7.014 0.005 . 1 . . . . 82 LYS HN . 15467 1 318 . 1 1 82 82 LYS C C 13 179.488 0.050 . 1 . . . . 82 LYS CO . 15467 1 319 . 1 1 82 82 LYS CB C 13 31.180 0.050 . 1 . . . . 82 LYS CB . 15467 1 320 . 1 1 82 82 LYS N N 15 118.965 0.050 . 1 . . . . 82 LYS N . 15467 1 321 . 1 1 83 83 MET H H 1 7.525 0.005 . 1 . . . . 83 MET HN . 15467 1 322 . 1 1 83 83 MET C C 13 178.235 0.050 . 1 . . . . 83 MET CO . 15467 1 323 . 1 1 83 83 MET CB C 13 31.828 0.050 . 1 . . . . 83 MET CB . 15467 1 324 . 1 1 83 83 MET N N 15 118.411 0.050 . 1 . . . . 83 MET N . 15467 1 325 . 1 1 84 84 ILE H H 1 7.051 0.005 . 1 . . . . 84 ILE HN . 15467 1 326 . 1 1 84 84 ILE C C 13 176.661 0.050 . 1 . . . . 84 ILE CO . 15467 1 327 . 1 1 84 84 ILE CB C 13 36.628 0.050 . 1 . . . . 84 ILE CB . 15467 1 328 . 1 1 84 84 ILE N N 15 108.906 0.050 . 1 . . . . 84 ILE N . 15467 1 329 . 1 1 85 85 GLN H H 1 6.930 0.005 . 1 . . . . 85 GLN HN . 15467 1 330 . 1 1 85 85 GLN C C 13 176.394 0.050 . 1 . . . . 85 GLN CO . 15467 1 331 . 1 1 85 85 GLN CB C 13 28.074 0.050 . 1 . . . . 85 GLN CB . 15467 1 332 . 1 1 85 85 GLN N N 15 118.036 0.050 . 1 . . . . 85 GLN N . 15467 1 333 . 1 1 86 86 ASP H H 1 7.746 0.005 . 1 . . . . 86 ASP HN . 15467 1 334 . 1 1 86 86 ASP C C 13 176.511 0.050 . 1 . . . . 86 ASP CO . 15467 1 335 . 1 1 86 86 ASP CB C 13 40.675 0.050 . 1 . . . . 86 ASP CB . 15467 1 336 . 1 1 86 86 ASP N N 15 115.492 0.050 . 1 . . . . 86 ASP N . 15467 1 337 . 1 1 87 87 VAL H H 1 7.095 0.005 . 1 . . . . 87 VAL HN . 15467 1 338 . 1 1 87 87 VAL C C 13 174.511 0.050 . 1 . . . . 87 VAL CO . 15467 1 339 . 1 1 87 87 VAL CB C 13 30.657 0.050 . 1 . . . . 87 VAL CB . 15467 1 340 . 1 1 87 87 VAL N N 15 123.808 0.050 . 1 . . . . 87 VAL N . 15467 1 341 . 1 1 88 88 SER H H 1 9.404 0.005 . 1 . . . . 88 SER HN . 15467 1 342 . 1 1 88 88 SER N N 15 126.678 0.050 . 1 . . . . 88 SER N . 15467 1 343 . 1 1 89 89 PRO C C 13 177.767 0.050 . 1 . . . . 89 PRO CO . 15467 1 344 . 1 1 89 89 PRO CB C 13 30.772 0.050 . 1 . . . . 89 PRO CB . 15467 1 345 . 1 1 90 90 ALA H H 1 7.681 0.005 . 1 . . . . 90 ALA HN . 15467 1 346 . 1 1 90 90 ALA C C 13 178.010 0.050 . 1 . . . . 90 ALA CO . 15467 1 347 . 1 1 90 90 ALA CB C 13 17.645 0.050 . 1 . . . . 90 ALA CB . 15467 1 348 . 1 1 90 90 ALA N N 15 119.334 0.050 . 1 . . . . 90 ALA N . 15467 1 349 . 1 1 91 91 ASP H H 1 8.018 0.005 . 1 . . . . 91 ASP HN . 15467 1 350 . 1 1 91 91 ASP C C 13 177.503 0.050 . 1 . . . . 91 ASP CO . 15467 1 351 . 1 1 91 91 ASP CB C 13 41.261 0.050 . 1 . . . . 91 ASP CB . 15467 1 352 . 1 1 91 91 ASP N N 15 114.917 0.050 . 1 . . . . 91 ASP N . 15467 1 353 . 1 1 92 92 VAL H H 1 7.183 0.005 . 1 . . . . 92 VAL HN . 15467 1 354 . 1 1 92 92 VAL C C 13 176.676 0.050 . 1 . . . . 92 VAL CO . 15467 1 355 . 1 1 92 92 VAL CB C 13 31.120 0.050 . 1 . . . . 92 VAL CB . 15467 1 356 . 1 1 92 92 VAL N N 15 125.685 0.050 . 1 . . . . 92 VAL N . 15467 1 357 . 1 1 93 93 TYR H H 1 8.856 0.005 . 1 . . . . 93 TYR HN . 15467 1 358 . 1 1 93 93 TYR N N 15 130.900 0.050 . 1 . . . . 93 TYR N . 15467 1 359 . 1 1 94 94 PRO C C 13 177.242 0.050 . 1 . . . . 94 PRO CO . 15467 1 360 . 1 1 94 94 PRO CB C 13 31.356 0.050 . 1 . . . . 94 PRO CB . 15467 1 361 . 1 1 95 95 GLY H H 1 8.358 0.005 . 1 . . . . 95 GLY HN . 15467 1 362 . 1 1 95 95 GLY C C 13 176.240 0.050 . 1 . . . . 95 GLY CO . 15467 1 363 . 1 1 95 95 GLY N N 15 111.551 0.050 . 1 . . . . 95 GLY N . 15467 1 364 . 1 1 96 96 ILE H H 1 7.165 0.005 . 1 . . . . 96 ILE HN . 15467 1 365 . 1 1 96 96 ILE C C 13 176.975 0.050 . 1 . . . . 96 ILE CO . 15467 1 366 . 1 1 96 96 ILE CB C 13 33.815 0.050 . 1 . . . . 96 ILE CB . 15467 1 367 . 1 1 96 96 ILE N N 15 121.636 0.050 . 1 . . . . 96 ILE N . 15467 1 368 . 1 1 97 97 LEU H H 1 8.725 0.005 . 1 . . . . 97 LEU HN . 15467 1 369 . 1 1 97 97 LEU C C 13 178.084 0.050 . 1 . . . . 97 LEU CO . 15467 1 370 . 1 1 97 97 LEU CB C 13 40.379 0.050 . 1 . . . . 97 LEU CB . 15467 1 371 . 1 1 97 97 LEU N N 15 121.395 0.050 . 1 . . . . 97 LEU N . 15467 1 372 . 1 1 98 98 GLN H H 1 8.620 0.005 . 1 . . . . 98 GLN HN . 15467 1 373 . 1 1 98 98 GLN C C 13 177.397 0.050 . 1 . . . . 98 GLN CO . 15467 1 374 . 1 1 98 98 GLN CB C 13 27.666 0.050 . 1 . . . . 98 GLN CB . 15467 1 375 . 1 1 98 98 GLN N N 15 117.763 0.050 . 1 . . . . 98 GLN N . 15467 1 376 . 1 1 99 99 LEU H H 1 7.846 0.005 . 1 . . . . 99 LEU HN . 15467 1 377 . 1 1 99 99 LEU C C 13 178.495 0.050 . 1 . . . . 99 LEU CO . 15467 1 378 . 1 1 99 99 LEU CB C 13 39.858 0.050 . 1 . . . . 99 LEU CB . 15467 1 379 . 1 1 99 99 LEU N N 15 120.000 0.050 . 1 . . . . 99 LEU N . 15467 1 380 . 1 1 100 100 LEU H H 1 8.269 0.005 . 1 . . . . 100 LEU HN . 15467 1 381 . 1 1 100 100 LEU C C 13 179.170 0.050 . 1 . . . . 100 LEU CO . 15467 1 382 . 1 1 100 100 LEU CB C 13 39.621 0.050 . 1 . . . . 100 LEU CB . 15467 1 383 . 1 1 100 100 LEU N N 15 119.247 0.050 . 1 . . . . 100 LEU N . 15467 1 384 . 1 1 101 101 LYS H H 1 7.930 0.005 . 1 . . . . 101 LYS HN . 15467 1 385 . 1 1 101 101 LYS C C 13 180.230 0.050 . 1 . . . . 101 LYS CO . 15467 1 386 . 1 1 101 101 LYS CB C 13 31.995 0.050 . 1 . . . . 101 LYS CB . 15467 1 387 . 1 1 101 101 LYS N N 15 117.973 0.050 . 1 . . . . 101 LYS N . 15467 1 388 . 1 1 102 102 ASP H H 1 8.883 0.005 . 1 . . . . 102 ASP HN . 15467 1 389 . 1 1 102 102 ASP C C 13 179.851 0.050 . 1 . . . . 102 ASP CO . 15467 1 390 . 1 1 102 102 ASP CB C 13 39.559 0.050 . 1 . . . . 102 ASP CB . 15467 1 391 . 1 1 102 102 ASP N N 15 122.912 0.050 . 1 . . . . 102 ASP N . 15467 1 392 . 1 1 103 103 LEU H H 1 9.324 0.005 . 1 . . . . 103 LEU HN . 15467 1 393 . 1 1 103 103 LEU C C 13 179.029 0.050 . 1 . . . . 103 LEU CO . 15467 1 394 . 1 1 103 103 LEU CB C 13 39.680 0.050 . 1 . . . . 103 LEU CB . 15467 1 395 . 1 1 103 103 LEU N N 15 123.844 0.050 . 1 . . . . 103 LEU N . 15467 1 396 . 1 1 104 104 ARG H H 1 8.180 0.005 . 1 . . . . 104 ARG HN . 15467 1 397 . 1 1 104 104 ARG C C 13 181.907 0.050 . 1 . . . . 104 ARG CO . 15467 1 398 . 1 1 104 104 ARG CB C 13 28.722 0.050 . 1 . . . . 104 ARG CB . 15467 1 399 . 1 1 104 104 ARG N N 15 119.941 0.050 . 1 . . . . 104 ARG N . 15467 1 400 . 1 1 105 105 SER H H 1 8.729 0.005 . 1 . . . . 105 SER HN . 15467 1 401 . 1 1 105 105 SER C C 13 175.211 0.050 . 1 . . . . 105 SER CO . 15467 1 402 . 1 1 105 105 SER CB C 13 62.286 0.050 . 1 . . . . 105 SER CB . 15467 1 403 . 1 1 105 105 SER N N 15 117.422 0.050 . 1 . . . . 105 SER N . 15467 1 404 . 1 1 106 106 ASN H H 1 7.426 0.005 . 1 . . . . 106 ASN HN . 15467 1 405 . 1 1 106 106 ASN C C 13 172.417 0.050 . 1 . . . . 106 ASN CO . 15467 1 406 . 1 1 106 106 ASN CB C 13 39.444 0.050 . 1 . . . . 106 ASN CB . 15467 1 407 . 1 1 106 106 ASN N N 15 118.383 0.050 . 1 . . . . 106 ASN N . 15467 1 408 . 1 1 107 107 LYS H H 1 7.889 0.005 . 1 . . . . 107 LYS HN . 15467 1 409 . 1 1 107 107 LYS C C 13 175.098 0.050 . 1 . . . . 107 LYS CO . 15467 1 410 . 1 1 107 107 LYS CB C 13 27.429 0.050 . 1 . . . . 107 LYS CB . 15467 1 411 . 1 1 107 107 LYS N N 15 115.050 0.050 . 1 . . . . 107 LYS N . 15467 1 412 . 1 1 108 108 ILE H H 1 8.019 0.005 . 1 . . . . 108 ILE HN . 15467 1 413 . 1 1 108 108 ILE C C 13 175.769 0.050 . 1 . . . . 108 ILE CO . 15467 1 414 . 1 1 108 108 ILE CB C 13 37.098 0.050 . 1 . . . . 108 ILE CB . 15467 1 415 . 1 1 108 108 ILE N N 15 122.583 0.050 . 1 . . . . 108 ILE N . 15467 1 416 . 1 1 109 109 LYS H H 1 7.648 0.005 . 1 . . . . 109 LYS HN . 15467 1 417 . 1 1 109 109 LYS C C 13 175.741 0.050 . 1 . . . . 109 LYS CO . 15467 1 418 . 1 1 109 109 LYS CB C 13 32.647 0.050 . 1 . . . . 109 LYS CB . 15467 1 419 . 1 1 109 109 LYS N N 15 125.069 0.050 . 1 . . . . 109 LYS N . 15467 1 420 . 1 1 110 110 ILE H H 1 9.327 0.005 . 1 . . . . 110 ILE HN . 15467 1 421 . 1 1 110 110 ILE C C 13 175.870 0.050 . 1 . . . . 110 ILE CO . 15467 1 422 . 1 1 110 110 ILE CB C 13 40.083 0.050 . 1 . . . . 110 ILE CB . 15467 1 423 . 1 1 110 110 ILE N N 15 122.042 0.050 . 1 . . . . 110 ILE N . 15467 1 424 . 1 1 111 111 ALA H H 1 8.869 0.005 . 1 . . . . 111 ALA HN . 15467 1 425 . 1 1 111 111 ALA C C 13 175.987 0.050 . 1 . . . . 111 ALA CO . 15467 1 426 . 1 1 111 111 ALA CB C 13 23.509 0.050 . 1 . . . . 111 ALA CB . 15467 1 427 . 1 1 111 111 ALA N N 15 128.301 0.050 . 1 . . . . 111 ALA N . 15467 1 428 . 1 1 112 112 LEU H H 1 8.615 0.005 . 1 . . . . 112 LEU HN . 15467 1 429 . 1 1 112 112 LEU C C 13 173.790 0.050 . 1 . . . . 112 LEU CO . 15467 1 430 . 1 1 112 112 LEU CB C 13 42.727 0.050 . 1 . . . . 112 LEU CB . 15467 1 431 . 1 1 112 112 LEU N N 15 124.372 0.050 . 1 . . . . 112 LEU N . 15467 1 432 . 1 1 113 113 ALA H H 1 9.115 0.005 . 1 . . . . 113 ALA HN . 15467 1 433 . 1 1 113 113 ALA C C 13 174.155 0.050 . 1 . . . . 113 ALA CO . 15467 1 434 . 1 1 113 113 ALA CB C 13 18.993 0.050 . 1 . . . . 113 ALA CB . 15467 1 435 . 1 1 113 113 ALA N N 15 135.191 0.050 . 1 . . . . 113 ALA N . 15467 1 436 . 1 1 114 114 SER H H 1 7.391 0.005 . 1 . . . . 114 SER HN . 15467 1 437 . 1 1 114 114 SER C C 13 175.987 0.050 . 1 . . . . 114 SER CO . 15467 1 438 . 1 1 114 114 SER CB C 13 64.770 0.050 . 1 . . . . 114 SER CB . 15467 1 439 . 1 1 114 114 SER N N 15 111.900 0.050 . 1 . . . . 114 SER N . 15467 1 440 . 1 1 115 115 ALA H H 1 9.880 0.005 . 1 . . . . 115 ALA HN . 15467 1 441 . 1 1 115 115 ALA C C 13 176.775 0.050 . 1 . . . . 115 ALA CO . 15467 1 442 . 1 1 115 115 ALA CB C 13 19.289 0.050 . 1 . . . . 115 ALA CB . 15467 1 443 . 1 1 115 115 ALA N N 15 128.912 0.050 . 1 . . . . 115 ALA N . 15467 1 444 . 1 1 116 116 SER H H 1 8.368 0.005 . 1 . . . . 116 SER HN . 15467 1 445 . 1 1 116 116 SER C C 13 179.968 0.050 . 1 . . . . 116 SER CO . 15467 1 446 . 1 1 116 116 SER CB C 13 62.996 0.050 . 1 . . . . 116 SER CB . 15467 1 447 . 1 1 116 116 SER N N 15 112.053 0.050 . 1 . . . . 116 SER N . 15467 1 448 . 1 1 117 117 LYS H H 1 11.040 0.005 . 1 . . . . 117 LYS HN . 15467 1 449 . 1 1 117 117 LYS C C 13 177.872 0.050 . 1 . . . . 117 LYS CO . 15467 1 450 . 1 1 117 117 LYS CB C 13 31.187 0.050 . 1 . . . . 117 LYS CB . 15467 1 451 . 1 1 117 117 LYS N N 15 136.871 0.050 . 1 . . . . 117 LYS N . 15467 1 452 . 1 1 118 118 ASN H H 1 8.333 0.005 . 1 . . . . 118 ASN HN . 15467 1 453 . 1 1 118 118 ASN C C 13 174.304 0.050 . 1 . . . . 118 ASN CO . 15467 1 454 . 1 1 118 118 ASN CB C 13 39.914 0.050 . 1 . . . . 118 ASN CB . 15467 1 455 . 1 1 118 118 ASN N N 15 118.238 0.050 . 1 . . . . 118 ASN N . 15467 1 456 . 1 1 119 119 GLY H H 1 7.559 0.005 . 1 . . . . 119 GLY HN . 15467 1 457 . 1 1 119 119 GLY N N 15 106.849 0.050 . 1 . . . . 119 GLY N . 15467 1 458 . 1 1 120 120 PRO C C 13 179.228 0.050 . 1 . . . . 120 PRO CO . 15467 1 459 . 1 1 120 120 PRO CB C 13 30.768 0.050 . 1 . . . . 120 PRO CB . 15467 1 460 . 1 1 121 121 PHE H H 1 7.664 0.005 . 1 . . . . 121 PHE HN . 15467 1 461 . 1 1 121 121 PHE C C 13 177.145 0.050 . 1 . . . . 121 PHE CO . 15467 1 462 . 1 1 121 121 PHE CB C 13 38.564 0.050 . 1 . . . . 121 PHE CB . 15467 1 463 . 1 1 121 121 PHE N N 15 119.331 0.050 . 1 . . . . 121 PHE N . 15467 1 464 . 1 1 122 122 LEU H H 1 7.680 0.005 . 1 . . . . 122 LEU HN . 15467 1 465 . 1 1 122 122 LEU C C 13 178.813 0.050 . 1 . . . . 122 LEU CO . 15467 1 466 . 1 1 122 122 LEU CB C 13 41.493 0.050 . 1 . . . . 122 LEU CB . 15467 1 467 . 1 1 122 122 LEU N N 15 121.145 0.050 . 1 . . . . 122 LEU N . 15467 1 468 . 1 1 123 123 LEU H H 1 8.401 0.005 . 1 . . . . 123 LEU HN . 15467 1 469 . 1 1 123 123 LEU C C 13 179.188 0.050 . 1 . . . . 123 LEU CO . 15467 1 470 . 1 1 123 123 LEU CB C 13 40.557 0.050 . 1 . . . . 123 LEU CB . 15467 1 471 . 1 1 123 123 LEU N N 15 117.593 0.050 . 1 . . . . 123 LEU N . 15467 1 472 . 1 1 124 124 GLU H H 1 7.580 0.005 . 1 . . . . 124 GLU HN . 15467 1 473 . 1 1 124 124 GLU C C 13 180.797 0.050 . 1 . . . . 124 GLU CO . 15467 1 474 . 1 1 124 124 GLU CB C 13 28.369 0.050 . 1 . . . . 124 GLU CB . 15467 1 475 . 1 1 124 124 GLU N N 15 119.878 0.050 . 1 . . . . 124 GLU N . 15467 1 476 . 1 1 125 125 ARG H H 1 8.068 0.005 . 1 . . . . 125 ARG HN . 15467 1 477 . 1 1 125 125 ARG C C 13 178.601 0.050 . 1 . . . . 125 ARG CO . 15467 1 478 . 1 1 125 125 ARG CB C 13 28.427 0.050 . 1 . . . . 125 ARG CB . 15467 1 479 . 1 1 125 125 ARG N N 15 121.117 0.050 . 1 . . . . 125 ARG N . 15467 1 480 . 1 1 126 126 MET H H 1 7.424 0.005 . 1 . . . . 126 MET HN . 15467 1 481 . 1 1 126 126 MET C C 13 173.636 0.050 . 1 . . . . 126 MET CO . 15467 1 482 . 1 1 126 126 MET CB C 13 32.469 0.050 . 1 . . . . 126 MET CB . 15467 1 483 . 1 1 126 126 MET N N 15 113.376 0.050 . 1 . . . . 126 MET N . 15467 1 484 . 1 1 127 127 ASN H H 1 7.961 0.005 . 1 . . . . 127 ASN HN . 15467 1 485 . 1 1 127 127 ASN C C 13 175.806 0.050 . 1 . . . . 127 ASN CO . 15467 1 486 . 1 1 127 127 ASN CB C 13 36.391 0.050 . 1 . . . . 127 ASN CB . 15467 1 487 . 1 1 127 127 ASN N N 15 117.271 0.050 . 1 . . . . 127 ASN N . 15467 1 488 . 1 1 128 128 LEU H H 1 8.680 0.005 . 1 . . . . 128 LEU HN . 15467 1 489 . 1 1 128 128 LEU C C 13 178.064 0.050 . 1 . . . . 128 LEU CO . 15467 1 490 . 1 1 128 128 LEU CB C 13 44.947 0.050 . 1 . . . . 128 LEU CB . 15467 1 491 . 1 1 128 128 LEU N N 15 114.380 0.050 . 1 . . . . 128 LEU N . 15467 1 492 . 1 1 129 129 THR H H 1 7.433 0.005 . 1 . . . . 129 THR HN . 15467 1 493 . 1 1 129 129 THR C C 13 176.398 0.050 . 1 . . . . 129 THR CO . 15467 1 494 . 1 1 129 129 THR CB C 13 68.389 0.050 . 1 . . . . 129 THR CB . 15467 1 495 . 1 1 129 129 THR N N 15 115.711 0.050 . 1 . . . . 129 THR N . 15467 1 496 . 1 1 130 130 GLY H H 1 8.574 0.005 . 1 . . . . 130 GLY HN . 15467 1 497 . 1 1 130 130 GLY C C 13 175.052 0.050 . 1 . . . . 130 GLY CO . 15467 1 498 . 1 1 130 130 GLY N N 15 106.236 0.050 . 1 . . . . 130 GLY N . 15467 1 499 . 1 1 131 131 TYR H H 1 7.768 0.005 . 1 . . . . 131 TYR HN . 15467 1 500 . 1 1 131 131 TYR C C 13 174.579 0.050 . 1 . . . . 131 TYR CO . 15467 1 501 . 1 1 131 131 TYR CB C 13 38.564 0.050 . 1 . . . . 131 TYR CB . 15467 1 502 . 1 1 131 131 TYR N N 15 116.663 0.050 . 1 . . . . 131 TYR N . 15467 1 503 . 1 1 132 132 PHE H H 1 7.342 0.005 . 1 . . . . 132 PHE HN . 15467 1 504 . 1 1 132 132 PHE C C 13 175.890 0.050 . 1 . . . . 132 PHE CO . 15467 1 505 . 1 1 132 132 PHE CB C 13 38.799 0.050 . 1 . . . . 132 PHE CB . 15467 1 506 . 1 1 132 132 PHE N N 15 115.370 0.050 . 1 . . . . 132 PHE N . 15467 1 507 . 1 1 133 133 ASP H H 1 9.200 0.005 . 1 . . . . 133 ASP HN . 15467 1 508 . 1 1 133 133 ASP C C 13 176.413 0.050 . 1 . . . . 133 ASP CO . 15467 1 509 . 1 1 133 133 ASP CB C 13 42.136 0.050 . 1 . . . . 133 ASP CB . 15467 1 510 . 1 1 133 133 ASP N N 15 125.118 0.050 . 1 . . . . 133 ASP N . 15467 1 511 . 1 1 134 134 ALA H H 1 7.622 0.005 . 1 . . . . 134 ALA HN . 15467 1 512 . 1 1 134 134 ALA C C 13 175.456 0.050 . 1 . . . . 134 ALA CO . 15467 1 513 . 1 1 134 134 ALA CB C 13 23.503 0.050 . 1 . . . . 134 ALA CB . 15467 1 514 . 1 1 134 134 ALA N N 15 115.597 0.050 . 1 . . . . 134 ALA N . 15467 1 515 . 1 1 135 135 ILE H H 1 8.630 0.005 . 1 . . . . 135 ILE HN . 15467 1 516 . 1 1 135 135 ILE C C 13 175.822 0.050 . 1 . . . . 135 ILE CO . 15467 1 517 . 1 1 135 135 ILE CB C 13 39.972 0.050 . 1 . . . . 135 ILE CB . 15467 1 518 . 1 1 135 135 ILE N N 15 122.402 0.050 . 1 . . . . 135 ILE N . 15467 1 519 . 1 1 136 136 ALA H H 1 8.508 0.005 . 1 . . . . 136 ALA HN . 15467 1 520 . 1 1 136 136 ALA C C 13 175.785 0.050 . 1 . . . . 136 ALA CO . 15467 1 521 . 1 1 136 136 ALA CB C 13 17.703 0.050 . 1 . . . . 136 ALA CB . 15467 1 522 . 1 1 136 136 ALA N N 15 130.787 0.050 . 1 . . . . 136 ALA N . 15467 1 523 . 1 1 137 137 ASP H H 1 8.500 0.005 . 1 . . . . 137 ASP HN . 15467 1 524 . 1 1 137 137 ASP N N 15 123.622 0.050 . 1 . . . . 137 ASP N . 15467 1 525 . 1 1 138 138 PRO C C 13 178.167 0.050 . 1 . . . . 138 PRO CO . 15467 1 526 . 1 1 138 138 PRO CB C 13 31.654 0.050 . 1 . . . . 138 PRO CB . 15467 1 527 . 1 1 139 139 ALA H H 1 8.502 0.005 . 1 . . . . 139 ALA HN . 15467 1 528 . 1 1 139 139 ALA C C 13 178.874 0.050 . 1 . . . . 139 ALA CO . 15467 1 529 . 1 1 139 139 ALA CB C 13 17.998 0.050 . 1 . . . . 139 ALA CB . 15467 1 530 . 1 1 139 139 ALA N N 15 121.175 0.050 . 1 . . . . 139 ALA N . 15467 1 531 . 1 1 140 140 GLU H H 1 7.414 0.005 . 1 . . . . 140 GLU HN . 15467 1 532 . 1 1 140 140 GLU C C 13 176.718 0.050 . 1 . . . . 140 GLU CO . 15467 1 533 . 1 1 140 140 GLU CB C 13 29.835 0.050 . 1 . . . . 140 GLU CB . 15467 1 534 . 1 1 140 140 GLU N N 15 116.776 0.050 . 1 . . . . 140 GLU N . 15467 1 535 . 1 1 141 141 VAL H H 1 7.169 0.005 . 1 . . . . 141 VAL HN . 15467 1 536 . 1 1 141 141 VAL C C 13 175.569 0.050 . 1 . . . . 141 VAL CO . 15467 1 537 . 1 1 141 141 VAL CB C 13 31.533 0.050 . 1 . . . . 141 VAL CB . 15467 1 538 . 1 1 141 141 VAL N N 15 117.204 0.050 . 1 . . . . 141 VAL N . 15467 1 539 . 1 1 142 142 ALA H H 1 8.313 0.005 . 1 . . . . 142 ALA HN . 15467 1 540 . 1 1 142 142 ALA C C 13 177.761 0.050 . 1 . . . . 142 ALA CO . 15467 1 541 . 1 1 142 142 ALA CB C 13 18.229 0.050 . 1 . . . . 142 ALA CB . 15467 1 542 . 1 1 142 142 ALA N N 15 125.208 0.050 . 1 . . . . 142 ALA N . 15467 1 543 . 1 1 143 143 ALA H H 1 7.414 0.005 . 1 . . . . 143 ALA HN . 15467 1 544 . 1 1 143 143 ALA C C 13 176.320 0.050 . 1 . . . . 143 ALA CO . 15467 1 545 . 1 1 143 143 ALA CB C 13 20.221 0.050 . 1 . . . . 143 ALA CB . 15467 1 546 . 1 1 143 143 ALA N N 15 120.316 0.050 . 1 . . . . 143 ALA N . 15467 1 547 . 1 1 144 144 SER H H 1 8.520 0.005 . 1 . . . . 144 SER HN . 15467 1 548 . 1 1 144 144 SER C C 13 176.779 0.050 . 1 . . . . 144 SER CO . 15467 1 549 . 1 1 144 144 SER CB C 13 63.525 0.050 . 1 . . . . 144 SER CB . 15467 1 550 . 1 1 144 144 SER N N 15 118.093 0.050 . 1 . . . . 144 SER N . 15467 1 551 . 1 1 145 145 LYS H H 1 9.324 0.005 . 1 . . . . 145 LYS HN . 15467 1 552 . 1 1 145 145 LYS N N 15 129.099 0.050 . 1 . . . . 145 LYS N . 15467 1 553 . 1 1 146 146 PRO C C 13 176.205 0.050 . 1 . . . . 146 PRO CO . 15467 1 554 . 1 1 146 146 PRO CB C 13 35.288 0.050 . 1 . . . . 146 PRO CB . 15467 1 555 . 1 1 147 147 ALA H H 1 9.197 0.005 . 1 . . . . 147 ALA HN . 15467 1 556 . 1 1 147 147 ALA N N 15 131.922 0.050 . 1 . . . . 147 ALA N . 15467 1 557 . 1 1 148 148 PRO C C 13 177.209 0.050 . 1 . . . . 148 PRO CO . 15467 1 558 . 1 1 148 148 PRO CB C 13 32.020 0.050 . 1 . . . . 148 PRO CB . 15467 1 559 . 1 1 149 149 ASP H H 1 9.292 0.005 . 1 . . . . 149 ASP HN . 15467 1 560 . 1 1 149 149 ASP C C 13 177.975 0.050 . 1 . . . . 149 ASP CO . 15467 1 561 . 1 1 149 149 ASP CB C 13 38.976 0.050 . 1 . . . . 149 ASP CB . 15467 1 562 . 1 1 149 149 ASP N N 15 121.027 0.050 . 1 . . . . 149 ASP N . 15467 1 563 . 1 1 150 150 ILE H H 1 9.685 0.005 . 1 . . . . 150 ILE HN . 15467 1 564 . 1 1 150 150 ILE C C 13 175.824 0.050 . 1 . . . . 150 ILE CO . 15467 1 565 . 1 1 150 150 ILE CB C 13 37.275 0.050 . 1 . . . . 150 ILE CB . 15467 1 566 . 1 1 150 150 ILE N N 15 120.539 0.050 . 1 . . . . 150 ILE N . 15467 1 567 . 1 1 151 151 PHE H H 1 7.235 0.005 . 1 . . . . 151 PHE HN . 15467 1 568 . 1 1 151 151 PHE C C 13 177.661 0.050 . 1 . . . . 151 PHE CO . 15467 1 569 . 1 1 151 151 PHE CB C 13 38.215 0.050 . 1 . . . . 151 PHE CB . 15467 1 570 . 1 1 151 151 PHE N N 15 120.889 0.050 . 1 . . . . 151 PHE N . 15467 1 571 . 1 1 152 152 ILE H H 1 7.726 0.005 . 1 . . . . 152 ILE HN . 15467 1 572 . 1 1 152 152 ILE C C 13 177.826 0.050 . 1 . . . . 152 ILE CO . 15467 1 573 . 1 1 152 152 ILE CB C 13 37.398 0.050 . 1 . . . . 152 ILE CB . 15467 1 574 . 1 1 152 152 ILE N N 15 120.409 0.050 . 1 . . . . 152 ILE N . 15467 1 575 . 1 1 153 153 ALA H H 1 8.454 0.005 . 1 . . . . 153 ALA HN . 15467 1 576 . 1 1 153 153 ALA C C 13 180.962 0.050 . 1 . . . . 153 ALA CO . 15467 1 577 . 1 1 153 153 ALA CB C 13 17.472 0.050 . 1 . . . . 153 ALA CB . 15467 1 578 . 1 1 153 153 ALA N N 15 120.827 0.050 . 1 . . . . 153 ALA N . 15467 1 579 . 1 1 154 154 ALA H H 1 7.830 0.005 . 1 . . . . 154 ALA HN . 15467 1 580 . 1 1 154 154 ALA C C 13 176.776 0.050 . 1 . . . . 154 ALA CO . 15467 1 581 . 1 1 154 154 ALA CB C 13 17.883 0.050 . 1 . . . . 154 ALA CB . 15467 1 582 . 1 1 154 154 ALA N N 15 122.414 0.050 . 1 . . . . 154 ALA N . 15467 1 583 . 1 1 155 155 ALA H H 1 7.630 0.005 . 1 . . . . 155 ALA HN . 15467 1 584 . 1 1 155 155 ALA C C 13 179.757 0.050 . 1 . . . . 155 ALA CO . 15467 1 585 . 1 1 155 155 ALA CB C 13 16.122 0.050 . 1 . . . . 155 ALA CB . 15467 1 586 . 1 1 155 155 ALA N N 15 118.451 0.050 . 1 . . . . 155 ALA N . 15467 1 587 . 1 1 156 156 HIS H H 1 8.441 0.005 . 1 . . . . 156 HIS HN . 15467 1 588 . 1 1 156 156 HIS C C 13 179.275 0.050 . 1 . . . . 156 HIS CO . 15467 1 589 . 1 1 156 156 HIS CB C 13 28.253 0.050 . 1 . . . . 156 HIS CB . 15467 1 590 . 1 1 156 156 HIS N N 15 116.381 0.050 . 1 . . . . 156 HIS N . 15467 1 591 . 1 1 157 157 ALA H H 1 8.239 0.005 . 1 . . . . 157 ALA HN . 15467 1 592 . 1 1 157 157 ALA C C 13 179.195 0.050 . 1 . . . . 157 ALA CO . 15467 1 593 . 1 1 157 157 ALA CB C 13 17.642 0.050 . 1 . . . . 157 ALA CB . 15467 1 594 . 1 1 157 157 ALA N N 15 122.315 0.050 . 1 . . . . 157 ALA N . 15467 1 595 . 1 1 158 158 VAL H H 1 7.185 0.005 . 1 . . . . 158 VAL HN . 15467 1 596 . 1 1 158 158 VAL C C 13 175.516 0.050 . 1 . . . . 158 VAL CO . 15467 1 597 . 1 1 158 158 VAL CB C 13 30.478 0.050 . 1 . . . . 158 VAL CB . 15467 1 598 . 1 1 158 158 VAL N N 15 107.446 0.050 . 1 . . . . 158 VAL N . 15467 1 599 . 1 1 159 159 GLY H H 1 7.741 0.005 . 1 . . . . 159 GLY HN . 15467 1 600 . 1 1 159 159 GLY C C 13 174.620 0.050 . 1 . . . . 159 GLY CO . 15467 1 601 . 1 1 159 159 GLY N N 15 110.164 0.050 . 1 . . . . 159 GLY N . 15467 1 602 . 1 1 160 160 VAL H H 1 7.641 0.005 . 1 . . . . 160 VAL HN . 15467 1 603 . 1 1 160 160 VAL C C 13 174.252 0.050 . 1 . . . . 160 VAL CO . 15467 1 604 . 1 1 160 160 VAL CB C 13 34.108 0.050 . 1 . . . . 160 VAL CB . 15467 1 605 . 1 1 160 160 VAL N N 15 117.116 0.050 . 1 . . . . 160 VAL N . 15467 1 606 . 1 1 161 161 ALA H H 1 8.655 0.005 . 1 . . . . 161 ALA HN . 15467 1 607 . 1 1 161 161 ALA N N 15 126.116 0.050 . 1 . . . . 161 ALA N . 15467 1 608 . 1 1 162 162 PRO C C 13 177.398 0.050 . 1 . . . . 162 PRO CO . 15467 1 609 . 1 1 162 162 PRO CB C 13 30.770 0.050 . 1 . . . . 162 PRO CB . 15467 1 610 . 1 1 163 163 SER H H 1 7.732 0.005 . 1 . . . . 163 SER HN . 15467 1 611 . 1 1 163 163 SER C C 13 175.920 0.050 . 1 . . . . 163 SER CO . 15467 1 612 . 1 1 163 163 SER CB C 13 61.834 0.050 . 1 . . . . 163 SER CB . 15467 1 613 . 1 1 163 163 SER N N 15 107.065 0.050 . 1 . . . . 163 SER N . 15467 1 614 . 1 1 164 164 GLU H H 1 7.780 0.005 . 1 . . . . 164 GLU HN . 15467 1 615 . 1 1 164 164 GLU C C 13 174.733 0.050 . 1 . . . . 164 GLU CO . 15467 1 616 . 1 1 164 164 GLU CB C 13 29.307 0.050 . 1 . . . . 164 GLU CB . 15467 1 617 . 1 1 164 164 GLU N N 15 121.817 0.050 . 1 . . . . 164 GLU N . 15467 1 618 . 1 1 165 165 SER H H 1 7.980 0.005 . 1 . . . . 165 SER HN . 15467 1 619 . 1 1 165 165 SER C C 13 172.092 0.050 . 1 . . . . 165 SER CO . 15467 1 620 . 1 1 165 165 SER CB C 13 65.225 0.050 . 1 . . . . 165 SER CB . 15467 1 621 . 1 1 165 165 SER N N 15 114.805 0.050 . 1 . . . . 165 SER N . 15467 1 622 . 1 1 166 166 ILE H H 1 7.601 0.005 . 1 . . . . 166 ILE HN . 15467 1 623 . 1 1 166 166 ILE C C 13 175.247 0.050 . 1 . . . . 166 ILE CO . 15467 1 624 . 1 1 166 166 ILE CB C 13 40.735 0.050 . 1 . . . . 166 ILE CB . 15467 1 625 . 1 1 166 166 ILE N N 15 121.791 0.050 . 1 . . . . 166 ILE N . 15467 1 626 . 1 1 167 167 GLY H H 1 8.784 0.005 . 1 . . . . 167 GLY HN . 15467 1 627 . 1 1 167 167 GLY C C 13 170.481 0.050 . 1 . . . . 167 GLY CO . 15467 1 628 . 1 1 167 167 GLY N N 15 112.912 0.050 . 1 . . . . 167 GLY N . 15467 1 629 . 1 1 168 168 LEU H H 1 7.782 0.005 . 1 . . . . 168 LEU HN . 15467 1 630 . 1 1 168 168 LEU C C 13 175.623 0.050 . 1 . . . . 168 LEU CO . 15467 1 631 . 1 1 168 168 LEU CB C 13 40.851 0.050 . 1 . . . . 168 LEU CB . 15467 1 632 . 1 1 168 168 LEU N N 15 123.593 0.050 . 1 . . . . 168 LEU N . 15467 1 633 . 1 1 169 169 GLU H H 1 6.921 0.005 . 1 . . . . 169 GLU HN . 15467 1 634 . 1 1 169 169 GLU C C 13 173.688 0.050 . 1 . . . . 169 GLU CO . 15467 1 635 . 1 1 169 169 GLU CB C 13 39.390 0.050 . 1 . . . . 169 GLU CB . 15467 1 636 . 1 1 169 169 GLU N N 15 123.760 0.050 . 1 . . . . 169 GLU N . 15467 1 637 . 1 1 170 170 ASP H H 1 8.445 0.005 . 1 . . . . 170 ASP HN . 15467 1 638 . 1 1 170 170 ASP C C 13 173.682 0.050 . 1 . . . . 170 ASP CO . 15467 1 639 . 1 1 170 170 ASP CB C 13 41.358 0.050 . 1 . . . . 170 ASP CB . 15467 1 640 . 1 1 170 170 ASP N N 15 115.857 0.050 . 1 . . . . 170 ASP N . 15467 1 641 . 1 1 171 171 SER H H 1 8.111 0.005 . 1 . . . . 171 SER HN . 15467 1 642 . 1 1 171 171 SER C C 13 174.046 0.050 . 1 . . . . 171 SER CO . 15467 1 643 . 1 1 171 171 SER CB C 13 69.215 0.050 . 1 . . . . 171 SER CB . 15467 1 644 . 1 1 171 171 SER N N 15 114.864 0.050 . 1 . . . . 171 SER N . 15467 1 645 . 1 1 172 172 GLN H H 1 9.710 0.005 . 1 . . . . 172 GLN HN . 15467 1 646 . 1 1 172 172 GLN C C 13 179.696 0.050 . 1 . . . . 172 GLN CO . 15467 1 647 . 1 1 172 172 GLN CB C 13 27.429 0.050 . 1 . . . . 172 GLN CB . 15467 1 648 . 1 1 172 172 GLN N N 15 124.982 0.050 . 1 . . . . 172 GLN N . 15467 1 649 . 1 1 173 173 ALA H H 1 8.471 0.005 . 1 . . . . 173 ALA HN . 15467 1 650 . 1 1 173 173 ALA C C 13 179.963 0.050 . 1 . . . . 173 ALA CO . 15467 1 651 . 1 1 173 173 ALA CB C 13 17.115 0.050 . 1 . . . . 173 ALA CB . 15467 1 652 . 1 1 173 173 ALA N N 15 120.867 0.050 . 1 . . . . 173 ALA N . 15467 1 653 . 1 1 174 174 GLY H H 1 8.599 0.005 . 1 . . . . 174 GLY HN . 15467 1 654 . 1 1 174 174 GLY C C 13 175.785 0.050 . 1 . . . . 174 GLY CO . 15467 1 655 . 1 1 174 174 GLY N N 15 107.318 0.050 . 1 . . . . 174 GLY N . 15467 1 656 . 1 1 175 175 ILE H H 1 8.500 0.005 . 1 . . . . 175 ILE HN . 15467 1 657 . 1 1 175 175 ILE C C 13 177.816 0.050 . 1 . . . . 175 ILE CO . 15467 1 658 . 1 1 175 175 ILE CB C 13 34.638 0.050 . 1 . . . . 175 ILE CB . 15467 1 659 . 1 1 175 175 ILE N N 15 123.617 0.050 . 1 . . . . 175 ILE N . 15467 1 660 . 1 1 176 176 GLN H H 1 7.644 0.005 . 1 . . . . 176 GLN HN . 15467 1 661 . 1 1 176 176 GLN C C 13 177.036 0.050 . 1 . . . . 176 GLN CO . 15467 1 662 . 1 1 176 176 GLN CB C 13 27.139 0.050 . 1 . . . . 176 GLN CB . 15467 1 663 . 1 1 176 176 GLN N N 15 120.281 0.050 . 1 . . . . 176 GLN N . 15467 1 664 . 1 1 177 177 ALA H H 1 7.761 0.005 . 1 . . . . 177 ALA HN . 15467 1 665 . 1 1 177 177 ALA C C 13 179.795 0.050 . 1 . . . . 177 ALA CO . 15467 1 666 . 1 1 177 177 ALA CB C 13 19.169 0.050 . 1 . . . . 177 ALA CB . 15467 1 667 . 1 1 177 177 ALA N N 15 122.632 0.050 . 1 . . . . 177 ALA N . 15467 1 668 . 1 1 178 178 ILE H H 1 8.116 0.005 . 1 . . . . 178 ILE HN . 15467 1 669 . 1 1 178 178 ILE C C 13 180.684 0.050 . 1 . . . . 178 ILE CO . 15467 1 670 . 1 1 178 178 ILE CB C 13 36.340 0.050 . 1 . . . . 178 ILE CB . 15467 1 671 . 1 1 178 178 ILE N N 15 117.885 0.050 . 1 . . . . 178 ILE N . 15467 1 672 . 1 1 179 179 LYS H H 1 8.457 0.005 . 1 . . . . 179 LYS HN . 15467 1 673 . 1 1 179 179 LYS C C 13 180.984 0.050 . 1 . . . . 179 LYS CO . 15467 1 674 . 1 1 179 179 LYS CB C 13 31.880 0.050 . 1 . . . . 179 LYS CB . 15467 1 675 . 1 1 179 179 LYS N N 15 120.821 0.050 . 1 . . . . 179 LYS N . 15467 1 676 . 1 1 180 180 ASP H H 1 8.460 0.005 . 1 . . . . 180 ASP HN . 15467 1 677 . 1 1 180 180 ASP C C 13 177.355 0.050 . 1 . . . . 180 ASP CO . 15467 1 678 . 1 1 180 180 ASP CB C 13 38.742 0.050 . 1 . . . . 180 ASP CB . 15467 1 679 . 1 1 180 180 ASP N N 15 118.866 0.050 . 1 . . . . 180 ASP N . 15467 1 680 . 1 1 181 181 SER H H 1 8.116 0.005 . 1 . . . . 181 SER HN . 15467 1 681 . 1 1 181 181 SER C C 13 173.888 0.050 . 1 . . . . 181 SER CO . 15467 1 682 . 1 1 181 181 SER CB C 13 64.286 0.050 . 1 . . . . 181 SER CB . 15467 1 683 . 1 1 181 181 SER N N 15 117.324 0.050 . 1 . . . . 181 SER N . 15467 1 684 . 1 1 182 182 GLY H H 1 7.220 0.005 . 1 . . . . 182 GLY HN . 15467 1 685 . 1 1 182 182 GLY C C 13 173.470 0.050 . 1 . . . . 182 GLY CO . 15467 1 686 . 1 1 182 182 GLY N N 15 109.142 0.050 . 1 . . . . 182 GLY N . 15467 1 687 . 1 1 183 183 ALA H H 1 7.177 0.005 . 1 . . . . 183 ALA HN . 15467 1 688 . 1 1 183 183 ALA C C 13 174.729 0.050 . 1 . . . . 183 ALA CO . 15467 1 689 . 1 1 183 183 ALA CB C 13 19.516 0.050 . 1 . . . . 183 ALA CB . 15467 1 690 . 1 1 183 183 ALA N N 15 124.293 0.050 . 1 . . . . 183 ALA N . 15467 1 691 . 1 1 184 184 LEU H H 1 8.069 0.005 . 1 . . . . 184 LEU HN . 15467 1 692 . 1 1 184 184 LEU N N 15 122.728 0.050 . 1 . . . . 184 LEU N . 15467 1 693 . 1 1 185 185 PRO C C 13 176.394 0.050 . 1 . . . . 185 PRO CO . 15467 1 694 . 1 1 185 185 PRO CB C 13 31.642 0.050 . 1 . . . . 185 PRO CB . 15467 1 695 . 1 1 186 186 ILE H H 1 8.267 0.005 . 1 . . . . 186 ILE HN . 15467 1 696 . 1 1 186 186 ILE C C 13 178.500 0.050 . 1 . . . . 186 ILE CO . 15467 1 697 . 1 1 186 186 ILE CB C 13 38.213 0.050 . 1 . . . . 186 ILE CB . 15467 1 698 . 1 1 186 186 ILE N N 15 119.366 0.050 . 1 . . . . 186 ILE N . 15467 1 699 . 1 1 187 187 GLY H H 1 8.918 0.005 . 1 . . . . 187 GLY HN . 15467 1 700 . 1 1 187 187 GLY C C 13 171.378 0.050 . 1 . . . . 187 GLY CO . 15467 1 701 . 1 1 187 187 GLY N N 15 116.346 0.050 . 1 . . . . 187 GLY N . 15467 1 702 . 1 1 188 188 VAL H H 1 8.082 0.005 . 1 . . . . 188 VAL HN . 15467 1 703 . 1 1 188 188 VAL C C 13 173.907 0.050 . 1 . . . . 188 VAL CO . 15467 1 704 . 1 1 188 188 VAL CB C 13 31.998 0.050 . 1 . . . . 188 VAL CB . 15467 1 705 . 1 1 188 188 VAL N N 15 119.148 0.050 . 1 . . . . 188 VAL N . 15467 1 706 . 1 1 189 189 GLY H H 1 8.091 0.005 . 1 . . . . 189 GLY HN . 15467 1 707 . 1 1 189 189 GLY C C 13 171.162 0.050 . 1 . . . . 189 GLY CO . 15467 1 708 . 1 1 189 189 GLY N N 15 113.272 0.050 . 1 . . . . 189 GLY N . 15467 1 709 . 1 1 190 190 ARG H H 1 8.744 0.005 . 1 . . . . 190 ARG HN . 15467 1 710 . 1 1 190 190 ARG N N 15 120.988 0.050 . 1 . . . . 190 ARG N . 15467 1 711 . 1 1 191 191 PRO C C 13 178.773 0.050 . 1 . . . . 191 PRO CO . 15467 1 712 . 1 1 191 191 PRO CB C 13 30.945 0.050 . 1 . . . . 191 PRO CB . 15467 1 713 . 1 1 192 192 GLU H H 1 9.629 0.005 . 1 . . . . 192 GLU HN . 15467 1 714 . 1 1 192 192 GLU C C 13 176.814 0.050 . 1 . . . . 192 GLU CO . 15467 1 715 . 1 1 192 192 GLU CB C 13 27.901 0.050 . 1 . . . . 192 GLU CB . 15467 1 716 . 1 1 192 192 GLU N N 15 118.948 0.050 . 1 . . . . 192 GLU N . 15467 1 717 . 1 1 193 193 ASP H H 1 7.037 0.005 . 1 . . . . 193 ASP HN . 15467 1 718 . 1 1 193 193 ASP C C 13 176.986 0.050 . 1 . . . . 193 ASP CO . 15467 1 719 . 1 1 193 193 ASP CB C 13 41.609 0.050 . 1 . . . . 193 ASP CB . 15467 1 720 . 1 1 193 193 ASP N N 15 114.997 0.050 . 1 . . . . 193 ASP N . 15467 1 721 . 1 1 194 194 LEU H H 1 7.673 0.005 . 1 . . . . 194 LEU HN . 15467 1 722 . 1 1 194 194 LEU C C 13 176.557 0.050 . 1 . . . . 194 LEU CO . 15467 1 723 . 1 1 194 194 LEU CB C 13 42.432 0.050 . 1 . . . . 194 LEU CB . 15467 1 724 . 1 1 194 194 LEU N N 15 116.665 0.050 . 1 . . . . 194 LEU N . 15467 1 725 . 1 1 195 195 GLY H H 1 8.027 0.005 . 1 . . . . 195 GLY HN . 15467 1 726 . 1 1 195 195 GLY C C 13 172.586 0.050 . 1 . . . . 195 GLY CO . 15467 1 727 . 1 1 195 195 GLY N N 15 108.248 0.050 . 1 . . . . 195 GLY N . 15467 1 728 . 1 1 196 196 ASP H H 1 7.924 0.005 . 1 . . . . 196 ASP HN . 15467 1 729 . 1 1 196 196 ASP C C 13 176.932 0.050 . 1 . . . . 196 ASP CO . 15467 1 730 . 1 1 196 196 ASP CB C 13 41.084 0.050 . 1 . . . . 196 ASP CB . 15467 1 731 . 1 1 196 196 ASP N N 15 116.855 0.050 . 1 . . . . 196 ASP N . 15467 1 732 . 1 1 197 197 ASP H H 1 8.932 0.005 . 1 . . . . 197 ASP HN . 15467 1 733 . 1 1 197 197 ASP C C 13 175.403 0.050 . 1 . . . . 197 ASP CO . 15467 1 734 . 1 1 197 197 ASP CB C 13 39.621 0.050 . 1 . . . . 197 ASP CB . 15467 1 735 . 1 1 197 197 ASP N N 15 117.321 0.050 . 1 . . . . 197 ASP N . 15467 1 736 . 1 1 198 198 ILE H H 1 6.771 0.005 . 1 . . . . 198 ILE HN . 15467 1 737 . 1 1 198 198 ILE C C 13 175.399 0.050 . 1 . . . . 198 ILE CO . 15467 1 738 . 1 1 198 198 ILE CB C 13 40.557 0.050 . 1 . . . . 198 ILE CB . 15467 1 739 . 1 1 198 198 ILE N N 15 113.429 0.050 . 1 . . . . 198 ILE N . 15467 1 740 . 1 1 199 199 VAL H H 1 8.940 0.005 . 1 . . . . 199 VAL HN . 15467 1 741 . 1 1 199 199 VAL C C 13 174.249 0.050 . 1 . . . . 199 VAL CO . 15467 1 742 . 1 1 199 199 VAL CB C 13 30.300 0.050 . 1 . . . . 199 VAL CB . 15467 1 743 . 1 1 199 199 VAL N N 15 125.441 0.050 . 1 . . . . 199 VAL N . 15467 1 744 . 1 1 200 200 ILE H H 1 7.960 0.005 . 1 . . . . 200 ILE HN . 15467 1 745 . 1 1 200 200 ILE C C 13 176.044 0.050 . 1 . . . . 200 ILE CO . 15467 1 746 . 1 1 200 200 ILE CB C 13 40.910 0.050 . 1 . . . . 200 ILE CB . 15467 1 747 . 1 1 200 200 ILE N N 15 126.796 0.050 . 1 . . . . 200 ILE N . 15467 1 748 . 1 1 201 201 VAL H H 1 8.782 0.005 . 1 . . . . 201 VAL HN . 15467 1 749 . 1 1 201 201 VAL N N 15 120.631 0.050 . 1 . . . . 201 VAL N . 15467 1 750 . 1 1 202 202 PRO C C 13 177.085 0.050 . 1 . . . . 202 PRO CO . 15467 1 751 . 1 1 202 202 PRO CB C 13 31.063 0.050 . 1 . . . . 202 PRO CB . 15467 1 752 . 1 1 203 203 ASP H H 1 6.797 0.005 . 1 . . . . 203 ASP HN . 15467 1 753 . 1 1 203 203 ASP C C 13 175.568 0.050 . 1 . . . . 203 ASP CO . 15467 1 754 . 1 1 203 203 ASP CB C 13 41.379 0.050 . 1 . . . . 203 ASP CB . 15467 1 755 . 1 1 203 203 ASP N N 15 110.336 0.050 . 1 . . . . 203 ASP N . 15467 1 756 . 1 1 204 204 THR H H 1 8.164 0.005 . 1 . . . . 204 THR HN . 15467 1 757 . 1 1 204 204 THR C C 13 176.664 0.050 . 1 . . . . 204 THR CO . 15467 1 758 . 1 1 204 204 THR CB C 13 68.744 0.050 . 1 . . . . 204 THR CB . 15467 1 759 . 1 1 204 204 THR N N 15 109.219 0.050 . 1 . . . . 204 THR N . 15467 1 760 . 1 1 205 205 SER H H 1 8.788 0.005 . 1 . . . . 205 SER HN . 15467 1 761 . 1 1 205 205 SER C C 13 175.678 0.050 . 1 . . . . 205 SER CO . 15467 1 762 . 1 1 205 205 SER CB C 13 61.888 0.050 . 1 . . . . 205 SER CB . 15467 1 763 . 1 1 205 205 SER N N 15 120.232 0.050 . 1 . . . . 205 SER N . 15467 1 764 . 1 1 206 206 HIS H H 1 7.041 0.005 . 1 . . . . 206 HIS HN . 15467 1 765 . 1 1 206 206 HIS C C 13 176.410 0.050 . 1 . . . . 206 HIS CO . 15467 1 766 . 1 1 206 206 HIS CB C 13 29.664 0.050 . 1 . . . . 206 HIS CB . 15467 1 767 . 1 1 206 206 HIS N N 15 117.439 0.050 . 1 . . . . 206 HIS N . 15467 1 768 . 1 1 207 207 TYR H H 1 7.748 0.005 . 1 . . . . 207 TYR HN . 15467 1 769 . 1 1 207 207 TYR C C 13 173.576 0.050 . 1 . . . . 207 TYR CO . 15467 1 770 . 1 1 207 207 TYR CB C 13 35.167 0.050 . 1 . . . . 207 TYR CB . 15467 1 771 . 1 1 207 207 TYR N N 15 120.257 0.050 . 1 . . . . 207 TYR N . 15467 1 772 . 1 1 208 208 THR H H 1 7.342 0.005 . 1 . . . . 208 THR HN . 15467 1 773 . 1 1 208 208 THR C C 13 174.787 0.050 . 1 . . . . 208 THR CO . 15467 1 774 . 1 1 208 208 THR CB C 13 71.093 0.050 . 1 . . . . 208 THR CB . 15467 1 775 . 1 1 208 208 THR N N 15 114.278 0.050 . 1 . . . . 208 THR N . 15467 1 776 . 1 1 209 209 LEU H H 1 9.480 0.005 . 1 . . . . 209 LEU HN . 15467 1 777 . 1 1 209 209 LEU C C 13 177.865 0.050 . 1 . . . . 209 LEU CO . 15467 1 778 . 1 1 209 209 LEU CB C 13 39.792 0.050 . 1 . . . . 209 LEU CB . 15467 1 779 . 1 1 209 209 LEU N N 15 125.241 0.050 . 1 . . . . 209 LEU N . 15467 1 780 . 1 1 210 210 GLU H H 1 8.545 0.005 . 1 . . . . 210 GLU HN . 15467 1 781 . 1 1 210 210 GLU C C 13 178.811 0.050 . 1 . . . . 210 GLU CO . 15467 1 782 . 1 1 210 210 GLU CB C 13 28.549 0.050 . 1 . . . . 210 GLU CB . 15467 1 783 . 1 1 210 210 GLU N N 15 116.727 0.050 . 1 . . . . 210 GLU N . 15467 1 784 . 1 1 211 211 PHE H H 1 8.163 0.005 . 1 . . . . 211 PHE HN . 15467 1 785 . 1 1 211 211 PHE C C 13 176.782 0.050 . 1 . . . . 211 PHE CO . 15467 1 786 . 1 1 211 211 PHE CB C 13 39.443 0.050 . 1 . . . . 211 PHE CB . 15467 1 787 . 1 1 211 211 PHE N N 15 122.409 0.050 . 1 . . . . 211 PHE N . 15467 1 788 . 1 1 212 212 LEU H H 1 8.357 0.005 . 1 . . . . 212 LEU HN . 15467 1 789 . 1 1 212 212 LEU C C 13 179.076 0.050 . 1 . . . . 212 LEU CO . 15467 1 790 . 1 1 212 212 LEU CB C 13 39.860 0.050 . 1 . . . . 212 LEU CB . 15467 1 791 . 1 1 212 212 LEU N N 15 119.743 0.050 . 1 . . . . 212 LEU N . 15467 1 792 . 1 1 213 213 LYS H H 1 8.353 0.005 . 1 . . . . 213 LYS HN . 15467 1 793 . 1 1 213 213 LYS C C 13 178.172 0.050 . 1 . . . . 213 LYS CO . 15467 1 794 . 1 1 213 213 LYS CB C 13 32.003 0.050 . 1 . . . . 213 LYS CB . 15467 1 795 . 1 1 213 213 LYS N N 15 116.288 0.050 . 1 . . . . 213 LYS N . 15467 1 796 . 1 1 214 214 GLU H H 1 7.782 0.005 . 1 . . . . 214 GLU HN . 15467 1 797 . 1 1 214 214 GLU C C 13 179.601 0.050 . 1 . . . . 214 GLU CO . 15467 1 798 . 1 1 214 214 GLU CB C 13 28.721 0.050 . 1 . . . . 214 GLU CB . 15467 1 799 . 1 1 214 214 GLU N N 15 120.545 0.050 . 1 . . . . 214 GLU N . 15467 1 800 . 1 1 215 215 VAL H H 1 8.242 0.005 . 1 . . . . 215 VAL HN . 15467 1 801 . 1 1 215 215 VAL C C 13 178.441 0.050 . 1 . . . . 215 VAL CO . 15467 1 802 . 1 1 215 215 VAL CB C 13 30.713 0.050 . 1 . . . . 215 VAL CB . 15467 1 803 . 1 1 215 215 VAL N N 15 120.547 0.050 . 1 . . . . 215 VAL N . 15467 1 804 . 1 1 216 216 TRP H H 1 8.425 0.005 . 1 . . . . 216 TRP HN . 15467 1 805 . 1 1 216 216 TRP C C 13 178.654 0.050 . 1 . . . . 216 TRP CO . 15467 1 806 . 1 1 216 216 TRP CB C 13 28.893 0.050 . 1 . . . . 216 TRP CB . 15467 1 807 . 1 1 216 216 TRP N N 15 120.773 0.050 . 1 . . . . 216 TRP N . 15467 1 808 . 1 1 217 217 LEU H H 1 8.172 0.005 . 1 . . . . 217 LEU HN . 15467 1 809 . 1 1 217 217 LEU C C 13 179.916 0.050 . 1 . . . . 217 LEU CO . 15467 1 810 . 1 1 217 217 LEU CB C 13 40.956 0.050 . 1 . . . . 217 LEU CB . 15467 1 811 . 1 1 217 217 LEU N N 15 117.128 0.050 . 1 . . . . 217 LEU N . 15467 1 812 . 1 1 218 218 GLN H H 1 7.824 0.005 . 1 . . . . 218 GLN HN . 15467 1 813 . 1 1 218 218 GLN C C 13 177.725 0.050 . 1 . . . . 218 GLN CO . 15467 1 814 . 1 1 218 218 GLN CB C 13 27.959 0.050 . 1 . . . . 218 GLN CB . 15467 1 815 . 1 1 218 218 GLN N N 15 118.363 0.050 . 1 . . . . 218 GLN N . 15467 1 816 . 1 1 219 219 LYS H H 1 7.524 0.005 . 1 . . . . 219 LYS HN . 15467 1 817 . 1 1 219 219 LYS C C 13 176.584 0.050 . 1 . . . . 219 LYS CO . 15467 1 818 . 1 1 219 219 LYS CB C 13 31.360 0.050 . 1 . . . . 219 LYS CB . 15467 1 819 . 1 1 219 219 LYS N N 15 117.908 0.050 . 1 . . . . 219 LYS N . 15467 1 820 . 1 1 220 220 GLN H H 1 7.624 0.005 . 1 . . . . 220 GLN HN . 15467 1 821 . 1 1 220 220 GLN C C 13 175.086 0.050 . 1 . . . . 220 GLN CO . 15467 1 822 . 1 1 220 220 GLN CB C 13 27.785 0.050 . 1 . . . . 220 GLN CB . 15467 1 823 . 1 1 220 220 GLN N N 15 119.913 0.050 . 1 . . . . 220 GLN N . 15467 1 824 . 1 1 221 221 LYS H H 1 7.533 0.005 . 1 . . . . 221 LYS HN . 15467 1 825 . 1 1 221 221 LYS N N 15 127.436 0.050 . 1 . . . . 221 LYS N . 15467 1 826 . 3 3 1 1 ALF F1 F 19 -137.030 0.005 . 1 . . . . 1 ALF F . 15467 1 827 . 3 3 1 1 ALF F2 F 19 -130.660 0.005 . 1 . . . . 1 ALF F . 15467 1 828 . 3 3 1 1 ALF F3 F 19 -144.000 0.005 . 1 . . . . 1 ALF F . 15467 1 829 . 3 3 1 1 ALF F4 F 19 -140.670 0.005 . 1 . . . . 1 ALF F . 15467 1 stop_ save_