data_16409 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16409 _Entry.Title ; Backbone 1H, 15N, and 13C assignments for beta phosphoglucomutase in a ternary complex with alpha-galactose 1-phosphate and MgF3- ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-07-16 _Entry.Accession_date 2009-07-16 _Entry.Last_release_date 2009-11-16 _Entry.Original_release_date 2009-11-16 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Also included is the assignment of the three 19F resonances present in the ternary complex of beta phosphoglucomutase alpha-galactose 1-phosphate and MgF3-' _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. . 16409 2 Jonathan Waltho . P. . 16409 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' . 16409 2 . 'University of Sheffield' . 16409 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16409 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 415 16409 '15N chemical shifts' 210 16409 '19F chemical shifts' 3 16409 '1H chemical shifts' 210 16409 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 . . 2009-11-16 2009-07-16 original author . 16409 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 7234 'Backbone 1H, 15N, and 13C assignments for beta phosphoglucomutase in a ternary complex with glucose-6-phosphate and MgF3-' 16409 PDB 1z4n 'beta phosphoglucomutase in complex with alpha-galactose 1-phosphate' 16409 PDB 1z4o 'beta phosphoglucomutase in complex with alpha-galactose 1-phosphate' 16409 PDB 2wf5 'beta phosphoglucomutase in a ternary complex with glucose 6-phosphate and MgF3-' 16409 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 16409 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19852484 _Citation.Full_citation . _Citation.Title 'MgF(3)(-) and alpha-Galactose 1-Phosphate in the Active Site of beta-Phosphoglucomutase Form a Transition State Analogue of Phosphoryl Transfer.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 131 _Citation.Journal_issue 45 _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 16334 _Citation.Page_last 16335 _Citation.Year 2009 _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. . 16409 1 2 Andrea Hounslow . M. . 16409 1 3 Matthew Bowler . W. . 16409 1 4 Nicholas Williams . H. . 16409 1 5 'G. Michael' Blackburn . . . 16409 1 6 Jonathan Waltho . P. . 16409 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'active site' 16409 1 'transition state analogue' 16409 1 trifluoromagnesate 16409 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16409 _Assembly.ID 1 _Assembly.Name beta-phosphoglucoutase _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 ; A single catalytic magnesium ion is present in the protein. This is a ternary complex composed of beta phosphoglucomutase, alpha-galactose 1-phosphate and MgF3- forming a closed protein conformation and a transition state analogue. ; _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 . 16409 1 2 'alpha-galactose 1-phosphate' 2 $GL1 A . no native no no . inhibitor . 16409 1 3 MgF3- 3 $MGF B . yes native no no . 'transition state analogue' . 16409 1 4 Mg 4 $MG C . no native no no . cofactor . 16409 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 BMRB 15467 . . 'solution NMR' . . 'beta-phosphoglucomutase in a ternary transition state analogue complex with glucose 6-phosphate and AlF4-' 16409 1 yes BMRB 7234 . . 'solution NMR' . . 'beta-phosphoglucomutase in a ternary transition state analogue complex with glucose 6-phosphate and MgF3-' 16409 1 yes BMRB 7235 . . 'solution NMR' . . 'beta-phosphoglucomutase in the open form' 16409 1 yes PDB 1Z4O . . X-ray 1.9 . 'beta-phosphoglucomutase in complex with alpha-galactose 1-phosphate forming a closed conformation' 16409 1 yes PDB 2WF5 . . X-ray 1.3 . 'beta-phosphoglucomutase in a ternary transition state analogue complex with glucose 6-phosphate and MgF3-' 16409 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID inhibitor 16409 1 'transition state analogue' 16409 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_beta_phosphoglucomutase _Entity.Sf_category entity _Entity.Sf_framecode beta_phosphoglucomutase _Entity.Entry_ID 16409 _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 . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; A single catalytic magnesium ion is present in the protein. This is a ternary complex composed of beta phosphoglucomutase, alpha-galactose 1-phosphate and MgF3- forming a closed protein conformation and a transition state analogue. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 1z4o . beta-phosphoglucomutase . . . . . . . . . . . . . . 16409 1 2 yes PDB 2wf5 . beta-phosphoglucomutase . . . . . . . . . . . . . . 16409 1 3 yes PDB 1o08 . beta-phosphoglucomutase . . . . . . . . . . . . . . 16409 1 4 yes PDB 1z4n . beta-phosphoglucomutase . . . . . . . . . . . . . . 16409 1 5 yes BMRB 7235 . beta-phosphoglucomutase . . . . . . . . . . . . . . 16409 1 6 yes PDB 1o03 . beta-phosphoglucomutase . . . . . . . . . . . . . . 16409 1 7 yes BMRB 15467 . beta-phosphoglucomutase . . . . . . . . . . . . . . 16409 1 8 yes BMRB 7234 . beta-phosphoglucomutase . . . . . . . . . . . . . . 16409 1 9 no BMRB 15467 . beta_phosphoglucomutase . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 16409 1 10 no BMRB 17851 . beta_phosphoglucomutase . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 16409 1 11 no BMRB 17852 . beta_phosphoglucomutase . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 16409 1 12 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 . . . . 16409 1 13 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 . . . . 16409 1 14 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 . . . . 16409 1 15 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 . . . . 16409 1 16 no PDB 1Z4O . "Structure Of Beta-Phosphoglucomutase With Inhibitor Bound Alpha-Galactose 1-Phosphate" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 16409 1 17 no PDB 1ZOL . "Native Beta-Pgm" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 16409 1 18 no PDB 2WF5 . "Structure Of Beta-Phosphoglucomutase Inhibited With Glucose- 6-Phospahte And Trifluoromagnesate" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 16409 1 19 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 . . . . 16409 1 20 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 . . . . 16409 1 21 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 . . . . 16409 1 22 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 . . . . 16409 1 23 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 . . . . 16409 1 24 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 . . . . 16409 1 25 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 . . . . 16409 1 26 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 . . . . 16409 1 27 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 . . . . 16409 1 28 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 . . . . 16409 1 29 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 . . . . 16409 1 30 no DBJ BAL50396 . "beta-phosphoglucomutase [Lactococcus lactis subsp. lactis IO-1]" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 16409 1 31 no DBJ GAM81375 . "predicted phosphatase/phosphohexomutase [Lactococcus lactis subsp. lactis]" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 16409 1 32 no EMBL CAA94734 . "beta-phosphoglucomutase [Lactococcus lactis]" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 16409 1 33 no EMBL CDG03643 . "Beta-phosphoglucomutase [Lactococcus lactis subsp. lactis A12]" . . . . . 100.00 221 99.55 99.55 5.36e-155 . . . . 16409 1 34 no EMBL CDI46177 . "Beta-phosphoglucomutase [Lactococcus lactis subsp. lactis Dephy 1]" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 16409 1 35 no GB AAK04527 . "beta-phosphoglucomutase [Lactococcus lactis subsp. lactis Il1403]" . . . . . 100.00 221 99.10 100.00 1.88e-154 . . . . 16409 1 36 no GB ADA64250 . "Beta-phosphoglucomutase [Lactococcus lactis subsp. lactis KF147]" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 16409 1 37 no GB ADZ63078 . "beta-phosphoglucomutase [Lactococcus lactis subsp. lactis CV56]" . . . . . 100.00 221 99.55 100.00 4.70e-155 . . . . 16409 1 38 no GB AEE43918 . "beta-phosphoglucomutase [synthetic construct]" . . . . . 100.00 221 99.10 100.00 1.88e-154 . . . . 16409 1 39 no GB AGY43735 . "beta-phosphoglucomutase [Lactococcus lactis subsp. lactis KLDS 4.0325]" . . . . . 100.00 221 98.64 100.00 4.14e-154 . . . . 16409 1 40 no REF NP_266585 . "beta-phosphoglucomutase [Lactococcus lactis subsp. lactis Il1403]" . . . . . 100.00 221 99.10 100.00 1.88e-154 . . . . 16409 1 41 no REF WP_003131530 . "beta-phosphoglucomutase [Lactococcus lactis]" . . . . . 100.00 221 99.55 100.00 4.70e-155 . . . . 16409 1 42 no REF WP_010905331 . "beta-phosphoglucomutase [Lactococcus lactis]" . . . . . 100.00 221 99.10 100.00 1.88e-154 . . . . 16409 1 43 no REF WP_012897250 . "beta-phosphoglucomutase [Lactococcus lactis]" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 16409 1 44 no REF WP_021469610 . "beta-phosphoglucomutase [Lactococcus lactis]" . . . . . 100.00 221 99.55 99.55 6.59e-155 . . . . 16409 1 45 no SP P71447 . "RecName: Full=Beta-phosphoglucomutase; Short=Beta-PGM" . . . . . 100.00 221 99.10 100.00 1.88e-154 . . . . 16409 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'mutase reaction interconverting beta-glucose 1-phosphate and beta-glucose 6-phosphate' 16409 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 . 16409 1 2 . PHE . 16409 1 3 . LYS . 16409 1 4 . ALA . 16409 1 5 . VAL . 16409 1 6 . LEU . 16409 1 7 . PHE . 16409 1 8 . ASP . 16409 1 9 . LEU . 16409 1 10 . ASP . 16409 1 11 . GLY . 16409 1 12 . VAL . 16409 1 13 . ILE . 16409 1 14 . THR . 16409 1 15 . ASP . 16409 1 16 . THR . 16409 1 17 . ALA . 16409 1 18 . GLU . 16409 1 19 . TYR . 16409 1 20 . HIS . 16409 1 21 . PHE . 16409 1 22 . ARG . 16409 1 23 . ALA . 16409 1 24 . TRP . 16409 1 25 . LYS . 16409 1 26 . ALA . 16409 1 27 . LEU . 16409 1 28 . ALA . 16409 1 29 . GLU . 16409 1 30 . GLU . 16409 1 31 . ILE . 16409 1 32 . GLY . 16409 1 33 . ILE . 16409 1 34 . ASN . 16409 1 35 . GLY . 16409 1 36 . VAL . 16409 1 37 . ASP . 16409 1 38 . ARG . 16409 1 39 . GLN . 16409 1 40 . PHE . 16409 1 41 . ASN . 16409 1 42 . GLU . 16409 1 43 . GLN . 16409 1 44 . LEU . 16409 1 45 . LYS . 16409 1 46 . GLY . 16409 1 47 . VAL . 16409 1 48 . SER . 16409 1 49 . ARG . 16409 1 50 . GLU . 16409 1 51 . ASP . 16409 1 52 . SER . 16409 1 53 . LEU . 16409 1 54 . GLN . 16409 1 55 . LYS . 16409 1 56 . ILE . 16409 1 57 . LEU . 16409 1 58 . ASP . 16409 1 59 . LEU . 16409 1 60 . ALA . 16409 1 61 . ASP . 16409 1 62 . LYS . 16409 1 63 . LYS . 16409 1 64 . VAL . 16409 1 65 . SER . 16409 1 66 . ALA . 16409 1 67 . GLU . 16409 1 68 . GLU . 16409 1 69 . PHE . 16409 1 70 . LYS . 16409 1 71 . GLU . 16409 1 72 . LEU . 16409 1 73 . ALA . 16409 1 74 . LYS . 16409 1 75 . ARG . 16409 1 76 . LYS . 16409 1 77 . ASN . 16409 1 78 . ASP . 16409 1 79 . ASN . 16409 1 80 . TYR . 16409 1 81 . VAL . 16409 1 82 . LYS . 16409 1 83 . MET . 16409 1 84 . ILE . 16409 1 85 . GLN . 16409 1 86 . ASP . 16409 1 87 . VAL . 16409 1 88 . SER . 16409 1 89 . PRO . 16409 1 90 . ALA . 16409 1 91 . ASP . 16409 1 92 . VAL . 16409 1 93 . TYR . 16409 1 94 . PRO . 16409 1 95 . GLY . 16409 1 96 . ILE . 16409 1 97 . LEU . 16409 1 98 . GLN . 16409 1 99 . LEU . 16409 1 100 . LEU . 16409 1 101 . LYS . 16409 1 102 . ASP . 16409 1 103 . LEU . 16409 1 104 . ARG . 16409 1 105 . SER . 16409 1 106 . ASN . 16409 1 107 . LYS . 16409 1 108 . ILE . 16409 1 109 . LYS . 16409 1 110 . ILE . 16409 1 111 . ALA . 16409 1 112 . LEU . 16409 1 113 . ALA . 16409 1 114 . SER . 16409 1 115 . ALA . 16409 1 116 . SER . 16409 1 117 . LYS . 16409 1 118 . ASN . 16409 1 119 . GLY . 16409 1 120 . PRO . 16409 1 121 . PHE . 16409 1 122 . LEU . 16409 1 123 . LEU . 16409 1 124 . GLU . 16409 1 125 . ARG . 16409 1 126 . MET . 16409 1 127 . ASN . 16409 1 128 . LEU . 16409 1 129 . THR . 16409 1 130 . GLY . 16409 1 131 . TYR . 16409 1 132 . PHE . 16409 1 133 . ASP . 16409 1 134 . ALA . 16409 1 135 . ILE . 16409 1 136 . ALA . 16409 1 137 . ASP . 16409 1 138 . PRO . 16409 1 139 . ALA . 16409 1 140 . GLU . 16409 1 141 . VAL . 16409 1 142 . ALA . 16409 1 143 . ALA . 16409 1 144 . SER . 16409 1 145 . LYS . 16409 1 146 . PRO . 16409 1 147 . ALA . 16409 1 148 . PRO . 16409 1 149 . ASP . 16409 1 150 . ILE . 16409 1 151 . PHE . 16409 1 152 . ILE . 16409 1 153 . ALA . 16409 1 154 . ALA . 16409 1 155 . ALA . 16409 1 156 . HIS . 16409 1 157 . ALA . 16409 1 158 . VAL . 16409 1 159 . GLY . 16409 1 160 . VAL . 16409 1 161 . ALA . 16409 1 162 . PRO . 16409 1 163 . SER . 16409 1 164 . GLU . 16409 1 165 . SER . 16409 1 166 . ILE . 16409 1 167 . GLY . 16409 1 168 . LEU . 16409 1 169 . GLU . 16409 1 170 . ASP . 16409 1 171 . SER . 16409 1 172 . GLN . 16409 1 173 . ALA . 16409 1 174 . GLY . 16409 1 175 . ILE . 16409 1 176 . GLN . 16409 1 177 . ALA . 16409 1 178 . ILE . 16409 1 179 . LYS . 16409 1 180 . ASP . 16409 1 181 . SER . 16409 1 182 . GLY . 16409 1 183 . ALA . 16409 1 184 . LEU . 16409 1 185 . PRO . 16409 1 186 . ILE . 16409 1 187 . GLY . 16409 1 188 . VAL . 16409 1 189 . GLY . 16409 1 190 . ARG . 16409 1 191 . PRO . 16409 1 192 . GLU . 16409 1 193 . ASP . 16409 1 194 . LEU . 16409 1 195 . GLY . 16409 1 196 . ASP . 16409 1 197 . ASP . 16409 1 198 . ILE . 16409 1 199 . VAL . 16409 1 200 . ILE . 16409 1 201 . VAL . 16409 1 202 . PRO . 16409 1 203 . ASP . 16409 1 204 . THR . 16409 1 205 . SER . 16409 1 206 . HIS . 16409 1 207 . TYR . 16409 1 208 . THR . 16409 1 209 . LEU . 16409 1 210 . GLU . 16409 1 211 . PHE . 16409 1 212 . LEU . 16409 1 213 . LYS . 16409 1 214 . GLU . 16409 1 215 . VAL . 16409 1 216 . TRP . 16409 1 217 . LEU . 16409 1 218 . GLN . 16409 1 219 . LYS . 16409 1 220 . GLN . 16409 1 221 . LYS . 16409 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 16409 1 . PHE 2 2 16409 1 . LYS 3 3 16409 1 . ALA 4 4 16409 1 . VAL 5 5 16409 1 . LEU 6 6 16409 1 . PHE 7 7 16409 1 . ASP 8 8 16409 1 . LEU 9 9 16409 1 . ASP 10 10 16409 1 . GLY 11 11 16409 1 . VAL 12 12 16409 1 . ILE 13 13 16409 1 . THR 14 14 16409 1 . ASP 15 15 16409 1 . THR 16 16 16409 1 . ALA 17 17 16409 1 . GLU 18 18 16409 1 . TYR 19 19 16409 1 . HIS 20 20 16409 1 . PHE 21 21 16409 1 . ARG 22 22 16409 1 . ALA 23 23 16409 1 . TRP 24 24 16409 1 . LYS 25 25 16409 1 . ALA 26 26 16409 1 . LEU 27 27 16409 1 . ALA 28 28 16409 1 . GLU 29 29 16409 1 . GLU 30 30 16409 1 . ILE 31 31 16409 1 . GLY 32 32 16409 1 . ILE 33 33 16409 1 . ASN 34 34 16409 1 . GLY 35 35 16409 1 . VAL 36 36 16409 1 . ASP 37 37 16409 1 . ARG 38 38 16409 1 . GLN 39 39 16409 1 . PHE 40 40 16409 1 . ASN 41 41 16409 1 . GLU 42 42 16409 1 . GLN 43 43 16409 1 . LEU 44 44 16409 1 . LYS 45 45 16409 1 . GLY 46 46 16409 1 . VAL 47 47 16409 1 . SER 48 48 16409 1 . ARG 49 49 16409 1 . GLU 50 50 16409 1 . ASP 51 51 16409 1 . SER 52 52 16409 1 . LEU 53 53 16409 1 . GLN 54 54 16409 1 . LYS 55 55 16409 1 . ILE 56 56 16409 1 . LEU 57 57 16409 1 . ASP 58 58 16409 1 . LEU 59 59 16409 1 . ALA 60 60 16409 1 . ASP 61 61 16409 1 . LYS 62 62 16409 1 . LYS 63 63 16409 1 . VAL 64 64 16409 1 . SER 65 65 16409 1 . ALA 66 66 16409 1 . GLU 67 67 16409 1 . GLU 68 68 16409 1 . PHE 69 69 16409 1 . LYS 70 70 16409 1 . GLU 71 71 16409 1 . LEU 72 72 16409 1 . ALA 73 73 16409 1 . LYS 74 74 16409 1 . ARG 75 75 16409 1 . LYS 76 76 16409 1 . ASN 77 77 16409 1 . ASP 78 78 16409 1 . ASN 79 79 16409 1 . TYR 80 80 16409 1 . VAL 81 81 16409 1 . LYS 82 82 16409 1 . MET 83 83 16409 1 . ILE 84 84 16409 1 . GLN 85 85 16409 1 . ASP 86 86 16409 1 . VAL 87 87 16409 1 . SER 88 88 16409 1 . PRO 89 89 16409 1 . ALA 90 90 16409 1 . ASP 91 91 16409 1 . VAL 92 92 16409 1 . TYR 93 93 16409 1 . PRO 94 94 16409 1 . GLY 95 95 16409 1 . ILE 96 96 16409 1 . LEU 97 97 16409 1 . GLN 98 98 16409 1 . LEU 99 99 16409 1 . LEU 100 100 16409 1 . LYS 101 101 16409 1 . ASP 102 102 16409 1 . LEU 103 103 16409 1 . ARG 104 104 16409 1 . SER 105 105 16409 1 . ASN 106 106 16409 1 . LYS 107 107 16409 1 . ILE 108 108 16409 1 . LYS 109 109 16409 1 . ILE 110 110 16409 1 . ALA 111 111 16409 1 . LEU 112 112 16409 1 . ALA 113 113 16409 1 . SER 114 114 16409 1 . ALA 115 115 16409 1 . SER 116 116 16409 1 . LYS 117 117 16409 1 . ASN 118 118 16409 1 . GLY 119 119 16409 1 . PRO 120 120 16409 1 . PHE 121 121 16409 1 . LEU 122 122 16409 1 . LEU 123 123 16409 1 . GLU 124 124 16409 1 . ARG 125 125 16409 1 . MET 126 126 16409 1 . ASN 127 127 16409 1 . LEU 128 128 16409 1 . THR 129 129 16409 1 . GLY 130 130 16409 1 . TYR 131 131 16409 1 . PHE 132 132 16409 1 . ASP 133 133 16409 1 . ALA 134 134 16409 1 . ILE 135 135 16409 1 . ALA 136 136 16409 1 . ASP 137 137 16409 1 . PRO 138 138 16409 1 . ALA 139 139 16409 1 . GLU 140 140 16409 1 . VAL 141 141 16409 1 . ALA 142 142 16409 1 . ALA 143 143 16409 1 . SER 144 144 16409 1 . LYS 145 145 16409 1 . PRO 146 146 16409 1 . ALA 147 147 16409 1 . PRO 148 148 16409 1 . ASP 149 149 16409 1 . ILE 150 150 16409 1 . PHE 151 151 16409 1 . ILE 152 152 16409 1 . ALA 153 153 16409 1 . ALA 154 154 16409 1 . ALA 155 155 16409 1 . HIS 156 156 16409 1 . ALA 157 157 16409 1 . VAL 158 158 16409 1 . GLY 159 159 16409 1 . VAL 160 160 16409 1 . ALA 161 161 16409 1 . PRO 162 162 16409 1 . SER 163 163 16409 1 . GLU 164 164 16409 1 . SER 165 165 16409 1 . ILE 166 166 16409 1 . GLY 167 167 16409 1 . LEU 168 168 16409 1 . GLU 169 169 16409 1 . ASP 170 170 16409 1 . SER 171 171 16409 1 . GLN 172 172 16409 1 . ALA 173 173 16409 1 . GLY 174 174 16409 1 . ILE 175 175 16409 1 . GLN 176 176 16409 1 . ALA 177 177 16409 1 . ILE 178 178 16409 1 . LYS 179 179 16409 1 . ASP 180 180 16409 1 . SER 181 181 16409 1 . GLY 182 182 16409 1 . ALA 183 183 16409 1 . LEU 184 184 16409 1 . PRO 185 185 16409 1 . ILE 186 186 16409 1 . GLY 187 187 16409 1 . VAL 188 188 16409 1 . GLY 189 189 16409 1 . ARG 190 190 16409 1 . PRO 191 191 16409 1 . GLU 192 192 16409 1 . ASP 193 193 16409 1 . LEU 194 194 16409 1 . GLY 195 195 16409 1 . ASP 196 196 16409 1 . ASP 197 197 16409 1 . ILE 198 198 16409 1 . VAL 199 199 16409 1 . ILE 200 200 16409 1 . VAL 201 201 16409 1 . PRO 202 202 16409 1 . ASP 203 203 16409 1 . THR 204 204 16409 1 . SER 205 205 16409 1 . HIS 206 206 16409 1 . TYR 207 207 16409 1 . THR 208 208 16409 1 . LEU 209 209 16409 1 . GLU 210 210 16409 1 . PHE 211 211 16409 1 . LEU 212 212 16409 1 . LYS 213 213 16409 1 . GLU 214 214 16409 1 . VAL 215 215 16409 1 . TRP 216 216 16409 1 . LEU 217 217 16409 1 . GLN 218 218 16409 1 . LYS 219 219 16409 1 . GLN 220 220 16409 1 . LYS 221 221 16409 1 stop_ save_ save_GL1 _Entity.Sf_category entity _Entity.Sf_framecode GL1 _Entity.Entry_ID 16409 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name GL1 _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 GL1 _Entity.Nonpolymer_comp_label $chem_comp_GL1 _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 . GL1 . 16409 2 stop_ save_ save_MGF _Entity.Sf_category entity _Entity.Sf_framecode MGF _Entity.Entry_ID 16409 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name MGF _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 MGF _Entity.Nonpolymer_comp_label $chem_comp_MGF _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 . MGF . 16409 3 stop_ save_ save_MG _Entity.Sf_category entity _Entity.Sf_framecode MG _Entity.Entry_ID 16409 _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 . 16409 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 16409 _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 . . . . . . . . . . . . . . . . . . . . . 16409 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 16409 _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 . . . . . . 16409 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GL1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GL1 _Chem_comp.Entry_ID 16409 _Chem_comp.ID GL1 _Chem_comp.Provenance . _Chem_comp.Name 1-O-phosphono-alpha-D-galactopyranose _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code GL1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2005-04-14 _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 GL1 _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 ALPHA-D-GALACTOSE-1-PHOSPHATE _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 1Z4O _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Nov 1 15:45:01 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)OP(=O)(O)O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 16409 GL1 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16409 GL1 HXXFSFRBOHSIMQ-FPRJBGLDSA-N InChIKey InChI 1.03 16409 GL1 InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1 InChI InChI 1.03 16409 GL1 OC[C@H]1O[C@H](O[P](O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O SMILES_CANONICAL CACTVS 3.341 16409 GL1 OC[CH]1O[CH](O[P](O)(O)=O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 16409 GL1 O=P(OC1OC(C(O)C(O)C1O)CO)(O)O SMILES ACDLabs 10.04 16409 GL1 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 1-O-phosphono-alpha-D-galactopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 16409 GL1 '[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16409 GL1 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 . . . . 4.863 . -3.834 . 13.102 . 0.101 -0.506 0.672 1 . 16409 GL1 C2 . C2 . . C . . R 0 . . . . no no . . . . 3.710 . -2.825 . 13.043 . -1.034 -1.522 0.526 2 . 16409 GL1 C3 . C3 . . C . . S 0 . . . . no no . . . . 3.959 . -1.779 . 11.965 . -1.905 -1.130 -0.672 3 . 16409 GL1 C4 . C4 . . C . . R 0 . . . . no no . . . . 5.355 . -1.056 . 12.200 . -2.352 0.326 -0.496 4 . 16409 GL1 C5 . C5 . . C . . R 0 . . . . no no . . . . 6.445 . -2.161 . 12.292 . -1.118 1.203 -0.274 5 . 16409 GL1 C6 . C6 . . C . . N 0 . . . . no no . . . . 7.826 . -1.537 . 12.667 . -1.551 2.664 -0.132 6 . 16409 GL1 O1 . O1 . . O . . N 0 . . . . no no . . . . 5.027 . -4.499 . 11.861 . 0.874 -0.483 -0.530 7 . 16409 GL1 O2 . O2 . . O . . N 0 . . . . no no . . . . 2.450 . -3.519 . 12.800 . -0.484 -2.824 0.314 8 . 16409 GL1 O3 . O3 . . O . . N 0 . . . . no no . . . . 2.897 . -0.831 . 11.948 . -3.051 -1.982 -0.732 9 . 16409 GL1 O4 . O4 . . O . . N 0 . . . . no no . . . . 5.270 . -0.213 . 13.376 . -3.223 0.425 0.633 10 . 16409 GL1 O5 . O5 . . O . . N 0 . . . . no no . . . . 6.103 . -3.109 . 13.326 . -0.441 0.792 0.912 11 . 16409 GL1 O6 . O6 . . O . . N 0 . . . . no no . . . . 8.112 . -0.617 . 11.680 . -0.393 3.497 -0.045 12 . 16409 GL1 P . P . . P . . N 0 . . . . no no . . . . 4.367 . -5.967 . 11.546 . 2.380 -0.102 -0.107 13 . 16409 GL1 O1P . O1P . . O . . N 0 . . . . no no . . . . 4.814 . -6.488 . 10.139 . 2.992 -1.274 0.810 14 . 16409 GL1 O2P . O2P . . O . . N 0 . . . . no no . . . . 4.919 . -6.873 . 12.679 . 3.281 0.071 -1.430 15 . 16409 GL1 O3P . O3P . . O . . N 0 . . . . no no . . . . 2.802 . -5.912 . 11.651 . 2.373 1.167 0.654 16 . 16409 GL1 H1 . H1 . . H . . N 0 . . . . no no . . . . 4.632 . -4.565 . 13.910 . 0.739 -0.792 1.508 17 . 16409 GL1 H2 . H2 . . H . . N 0 . . . . no no . . . . 3.649 . -2.300 . 14.024 . -1.639 -1.525 1.432 18 . 16409 GL1 H3 . H3 . . H . . N 0 . . . . no no . . . . 3.995 . -2.288 . 10.973 . -1.329 -1.228 -1.592 19 . 16409 GL1 H4 . H4 . . H . . N 0 . . . . no no . . . . 5.629 . -0.376 . 11.359 . -2.878 0.657 -1.392 20 . 16409 GL1 H5 . H5 . . H . . N 0 . . . . no no . . . . 6.504 . -2.663 . 11.298 . -0.446 1.105 -1.127 21 . 16409 GL1 H61 . H61 . . H . . N 0 . . . . no no . . . . 7.854 . -1.107 . 13.695 . -2.150 2.779 0.771 22 . 16409 GL1 H62 . H62 . . H . . N 0 . . . . no no . . . . 8.630 . -2.295 . 12.813 . -2.143 2.953 -1.001 23 . 16409 GL1 HO2 . HO2 . . H . . N 0 . . . . no no . . . . 1.735 . -2.893 . 12.763 . 0.060 -3.027 1.086 24 . 16409 GL1 HO3 . HO3 . . H . . N 0 . . . . no no . . . . 3.052 . -0.178 . 11.275 . -2.721 -2.886 -0.830 25 . 16409 GL1 HO4 . HO4 . . H . . N 0 . . . . no no . . . . 6.104 . 0.219 . 13.516 . -3.982 -0.147 0.452 26 . 16409 GL1 HO6 . HO6 . . H . . N 0 . . . . no no . . . . 8.952 . -0.237 . 11.908 . -0.710 4.407 0.043 27 . 16409 GL1 H1P . H1P . . H . . N 0 . . . . no no . . . . 4.431 . -7.338 . 9.956 . 2.979 -2.082 0.278 28 . 16409 GL1 H2P . H2P . . H . . N 0 . . . . no no . . . . 4.536 . -7.723 . 12.496 . 4.173 0.298 -1.133 29 . 16409 GL1 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 . 16409 GL1 2 . SING C1 O1 no N 2 . 16409 GL1 3 . SING C1 O5 no N 3 . 16409 GL1 4 . SING C1 H1 no N 4 . 16409 GL1 5 . SING C2 C3 no N 5 . 16409 GL1 6 . SING C2 O2 no N 6 . 16409 GL1 7 . SING C2 H2 no N 7 . 16409 GL1 8 . SING C3 C4 no N 8 . 16409 GL1 9 . SING C3 O3 no N 9 . 16409 GL1 10 . SING C3 H3 no N 10 . 16409 GL1 11 . SING C4 C5 no N 11 . 16409 GL1 12 . SING C4 O4 no N 12 . 16409 GL1 13 . SING C4 H4 no N 13 . 16409 GL1 14 . SING C5 C6 no N 14 . 16409 GL1 15 . SING C5 O5 no N 15 . 16409 GL1 16 . SING C5 H5 no N 16 . 16409 GL1 17 . SING C6 O6 no N 17 . 16409 GL1 18 . SING C6 H61 no N 18 . 16409 GL1 19 . SING C6 H62 no N 19 . 16409 GL1 20 . SING O1 P no N 20 . 16409 GL1 21 . SING O2 HO2 no N 21 . 16409 GL1 22 . SING O3 HO3 no N 22 . 16409 GL1 23 . SING O4 HO4 no N 23 . 16409 GL1 24 . SING O6 HO6 no N 24 . 16409 GL1 25 . SING P O1P no N 25 . 16409 GL1 26 . SING P O2P no N 26 . 16409 GL1 27 . DOUB P O3P no N 27 . 16409 GL1 28 . SING O1P H1P no N 28 . 16409 GL1 29 . SING O2P H2P no N 29 . 16409 GL1 stop_ save_ save_chem_comp_MGF _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MGF _Chem_comp.Entry_ID 16409 _Chem_comp.ID MGF _Chem_comp.Provenance . _Chem_comp.Name TRIFLUOROMAGNESATE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code MGF _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2003-04-01 _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 MGF _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 'F3 Mg' _Chem_comp.Formula_weight 81.300 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Nov 1 15:46:44 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[Mg-](F)F SMILES ACDLabs 10.04 16409 MGF F[Mg-](F)F SMILES CACTVS 3.341 16409 MGF F[Mg-](F)F SMILES 'OpenEye OEToolkits' 1.5.0 16409 MGF F[Mg-](F)F SMILES_CANONICAL CACTVS 3.341 16409 MGF F[Mg-](F)F SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16409 MGF GJOMWUHGUQLOAC-UHFFFAOYSA-K InChIKey InChI 1.03 16409 MGF InChI=1S/3FH.Mg/h3*1H;/q;;;+2/p-3 InChI InChI 1.03 16409 MGF 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 trifluoromagnesate(1-) 'SYSTEMATIC NAME' ACDLabs 10.04 16409 MGF trifluoromagnesium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16409 MGF 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 F1 . F1 . . F . . N 0 . . . . no no . . . . 23.488 . 0.965 . 5.415 . -1.790 0.024 0.001 1 . 16409 MGF MG . MG . . MG . . N -1 . . . . no no . . . . 24.189 . 0.258 . 6.812 . 0.000 0.000 -0.002 2 . 16409 MGF F2 . F2 . . F . . N 0 . . . . no no . . . . 25.202 . -0.854 . 6.726 . 0.916 1.538 0.001 3 . 16409 MGF F3 . F3 . . F . . N 0 . . . . no no . . . . 23.790 . 1.013 . 8.099 . 0.874 -1.562 0.001 4 . 16409 MGF 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 F1 MG no N 1 . 16409 MGF 2 . SING MG F2 no N 2 . 16409 MGF 3 . SING MG F3 no N 3 . 16409 MGF stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 16409 _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 Tue Nov 1 15:48:00 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 16409 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 16409 MG [Mg++] SMILES CACTVS 3.341 16409 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 16409 MG [Mg+2] SMILES ACDLabs 10.04 16409 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 16409 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16409 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 16409 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16409 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 . 16409 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16409 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; beta phosphoglucomutase closed conformation with alpha-galactose 1-phosphate and MgF3- 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; U-80% 2H]' . . 1 $beta_phosphoglucomutase . . 1 . . mM . . . . 16409 1 2 'alpha-galactose 1-phosphate' 'natural abundance' . . 2 $GL1 . . 50 . . mM . . . . 16409 1 3 MgCl2 'natural abundance' . . 4 $MG . . 5 . . mM . . . . 16409 1 4 NH4F 'natural abundance' . . 3 $MGF . . 10 . . mM . . . . 16409 1 5 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 16409 1 6 'protease inhibitor' 'natural abundance' . . . . . . 1 . . times . . . . 16409 1 7 'potassium HEPES' 'natural abundance' . . . . . . 50 . . mM . . . . 16409 1 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16409 1 9 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16409 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16409 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; beta phosphoglucomutase closed conformation with alpha-galactose 1-phosphate and MgF3- forming a transition state analogue ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O external D2O lock' _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' 'natural abundance' . . 1 $beta_phosphoglucomutase . . 0.5 . . mM . . . . 16409 2 2 'alpha-galactose 1-phosphate' 'natural abundance' . . 2 $GL1 . . 50 . . mM . . . . 16409 2 3 MgCl2 'natural abundance' . . 4 $MG . . 5 . . mM . . . . 16409 2 4 NH4F 'natural abundance' . . 3 $MGF . . 10 . . mM . . . . 16409 2 5 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 16409 2 6 'protease inhibitor' 'natural abundance' . . . . . . 1 . . times . . . . 16409 2 7 'potassium HEPES' 'natural abundance' . . . . . . 50 . . mM . . . . 16409 2 8 H2O 'natural abundance' . . . . . . 100 . . % . . . . 16409 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 16409 _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 16409 1 pressure 1 1 atm 16409 1 temperature 298 0.1 K 16409 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 16409 _Sample_condition_list.ID 2 _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 16409 2 pressure 1 1 atm 16409 2 temperature 298 0.1 K 16409 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16409 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16409 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16409 1 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 16409 _Software.ID 2 _Software.Name FELIX _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 16409 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16409 2 'data analysis' 16409 2 'peak picking' 16409 2 processing 16409 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 16409 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Used for acquisition of 3D datasets for backbone assignment' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16409 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Equipped with dual 1H/19F probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 16409 _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 'Used for acquisition of 3D datasets for backbone assignment' . . 16409 1 2 spectrometer_2 Bruker Avance . 500 'Equipped with dual 1H/19F probe' . . 16409 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 16409 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16409 1 2 '2D 1H-15N TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16409 1 3 '3D TROSY HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16409 1 4 '3D TROSY HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16409 1 5 '19F 1D' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16409 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 16409 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 19F loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . 1 $citation_1 . . 1 $citation_1 16409 1 F 19 trichlorofluoromethane 'methyl fluorine' . . . . ppm 0.0 na indirect 0.94094008 . . . 1 $citation_1 . . 1 $citation_1 16409 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $citation_1 . . 1 $citation_1 16409 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . 1 $citation_1 . . 1 $citation_1 16409 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 16409 _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 0.05 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err 0.05 _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-15N TROSY' . . . 16409 1 3 '3D TROSY HNCO' . . . 16409 1 4 '3D TROSY HN(COCA)CB' . . . 16409 1 5 '19F 1D' . . . 16409 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 . . 16409 1 'TROSY offset' 'amide nitrogens' 15 . . 16409 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 . . 16409 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 5.258 0.005 . 1 . . . . 2 PHE HN . 16409 1 2 . 1 1 2 2 PHE C C 13 173.947 0.050 . 1 . . . . 2 PHE CO . 16409 1 3 . 1 1 2 2 PHE CB C 13 36.155 0.050 . 1 . . . . 2 PHE CB . 16409 1 4 . 1 1 2 2 PHE N N 15 117.353 0.050 . 1 . . . . 2 PHE N . 16409 1 5 . 1 1 3 3 LYS H H 1 8.749 0.005 . 1 . . . . 3 LYS HN . 16409 1 6 . 1 1 3 3 LYS C C 13 176.630 0.050 . 1 . . . . 3 LYS CO . 16409 1 7 . 1 1 3 3 LYS CB C 13 35.692 0.050 . 1 . . . . 3 LYS CB . 16409 1 8 . 1 1 3 3 LYS N N 15 116.413 0.050 . 1 . . . . 3 LYS N . 16409 1 9 . 1 1 4 4 ALA H H 1 7.657 0.005 . 1 . . . . 4 ALA HN . 16409 1 10 . 1 1 4 4 ALA C C 13 175.305 0.050 . 1 . . . . 4 ALA CO . 16409 1 11 . 1 1 4 4 ALA CB C 13 22.614 0.050 . 1 . . . . 4 ALA CB . 16409 1 12 . 1 1 4 4 ALA N N 15 121.273 0.050 . 1 . . . . 4 ALA N . 16409 1 13 . 1 1 5 5 VAL H H 1 8.690 0.005 . 1 . . . . 5 VAL HN . 16409 1 14 . 1 1 5 5 VAL C C 13 172.785 0.050 . 1 . . . . 5 VAL CO . 16409 1 15 . 1 1 5 5 VAL CB C 13 32.822 0.050 . 1 . . . . 5 VAL CB . 16409 1 16 . 1 1 5 5 VAL N N 15 120.181 0.050 . 1 . . . . 5 VAL N . 16409 1 17 . 1 1 6 6 LEU H H 1 9.299 0.005 . 1 . . . . 6 LEU HN . 16409 1 18 . 1 1 6 6 LEU C C 13 175.546 0.050 . 1 . . . . 6 LEU CO . 16409 1 19 . 1 1 6 6 LEU CB C 13 40.497 0.050 . 1 . . . . 6 LEU CB . 16409 1 20 . 1 1 6 6 LEU N N 15 126.330 0.050 . 1 . . . . 6 LEU N . 16409 1 21 . 1 1 7 7 PHE H H 1 9.546 0.005 . 1 . . . . 7 PHE HN . 16409 1 22 . 1 1 7 7 PHE C C 13 177.572 0.050 . 1 . . . . 7 PHE CO . 16409 1 23 . 1 1 7 7 PHE CB C 13 40.614 0.050 . 1 . . . . 7 PHE CB . 16409 1 24 . 1 1 7 7 PHE N N 15 122.988 0.050 . 1 . . . . 7 PHE N . 16409 1 25 . 1 1 8 8 ASP H H 1 7.406 0.005 . 1 . . . . 8 ASP HN . 16409 1 26 . 1 1 8 8 ASP C C 13 172.835 0.050 . 1 . . . . 8 ASP CO . 16409 1 27 . 1 1 8 8 ASP CB C 13 43.839 0.050 . 1 . . . . 8 ASP CB . 16409 1 28 . 1 1 8 8 ASP N N 15 123.222 0.050 . 1 . . . . 8 ASP N . 16409 1 29 . 1 1 9 9 LEU H H 1 7.577 0.005 . 1 . . . . 9 LEU HN . 16409 1 30 . 1 1 9 9 LEU C C 13 179.285 0.050 . 1 . . . . 9 LEU CO . 16409 1 31 . 1 1 9 9 LEU CB C 13 44.001 0.050 . 1 . . . . 9 LEU CB . 16409 1 32 . 1 1 9 9 LEU N N 15 119.888 0.050 . 1 . . . . 9 LEU N . 16409 1 33 . 1 1 10 10 ASP H H 1 9.769 0.005 . 1 . . . . 10 ASP HN . 16409 1 34 . 1 1 10 10 ASP C C 13 176.289 0.050 . 1 . . . . 10 ASP CO . 16409 1 35 . 1 1 10 10 ASP CB C 13 38.788 0.050 . 1 . . . . 10 ASP CB . 16409 1 36 . 1 1 10 10 ASP N N 15 125.059 0.050 . 1 . . . . 10 ASP N . 16409 1 37 . 1 1 11 11 GLY H H 1 8.785 0.005 . 1 . . . . 11 GLY HN . 16409 1 38 . 1 1 11 11 GLY C C 13 171.849 0.050 . 1 . . . . 11 GLY CO . 16409 1 39 . 1 1 11 11 GLY N N 15 116.722 0.050 . 1 . . . . 11 GLY N . 16409 1 40 . 1 1 12 12 VAL H H 1 7.724 0.005 . 1 . . . . 12 VAL HN . 16409 1 41 . 1 1 12 12 VAL C C 13 173.475 0.050 . 1 . . . . 12 VAL CO . 16409 1 42 . 1 1 12 12 VAL CB C 13 33.066 0.050 . 1 . . . . 12 VAL CB . 16409 1 43 . 1 1 12 12 VAL N N 15 119.242 0.050 . 1 . . . . 12 VAL N . 16409 1 44 . 1 1 13 13 ILE H H 1 8.593 0.005 . 1 . . . . 13 ILE HN . 16409 1 45 . 1 1 13 13 ILE C C 13 175.351 0.050 . 1 . . . . 13 ILE CO . 16409 1 46 . 1 1 13 13 ILE CB C 13 38.038 0.050 . 1 . . . . 13 ILE CB . 16409 1 47 . 1 1 13 13 ILE N N 15 115.593 0.050 . 1 . . . . 13 ILE N . 16409 1 48 . 1 1 14 14 THR H H 1 7.194 0.005 . 1 . . . . 14 THR HN . 16409 1 49 . 1 1 14 14 THR C C 13 173.058 0.050 . 1 . . . . 14 THR CO . 16409 1 50 . 1 1 14 14 THR CB C 13 67.511 0.050 . 1 . . . . 14 THR CB . 16409 1 51 . 1 1 14 14 THR N N 15 110.327 0.050 . 1 . . . . 14 THR N . 16409 1 52 . 1 1 15 15 ASP H H 1 7.924 0.005 . 1 . . . . 15 ASP HN . 16409 1 53 . 1 1 15 15 ASP C C 13 177.171 0.050 . 1 . . . . 15 ASP CO . 16409 1 54 . 1 1 15 15 ASP CB C 13 40.143 0.050 . 1 . . . . 15 ASP CB . 16409 1 55 . 1 1 15 15 ASP N N 15 127.490 0.050 . 1 . . . . 15 ASP N . 16409 1 56 . 1 1 16 16 THR H H 1 7.713 0.005 . 1 . . . . 16 THR HN . 16409 1 57 . 1 1 16 16 THR C C 13 178.650 0.050 . 1 . . . . 16 THR CO . 16409 1 58 . 1 1 16 16 THR CB C 13 66.515 0.050 . 1 . . . . 16 THR CB . 16409 1 59 . 1 1 16 16 THR N N 15 108.536 0.050 . 1 . . . . 16 THR N . 16409 1 60 . 1 1 17 17 ALA H H 1 7.417 0.005 . 1 . . . . 17 ALA HN . 16409 1 61 . 1 1 17 17 ALA C C 13 181.313 0.050 . 1 . . . . 17 ALA CO . 16409 1 62 . 1 1 17 17 ALA CB C 13 16.296 0.050 . 1 . . . . 17 ALA CB . 16409 1 63 . 1 1 17 17 ALA N N 15 124.393 0.050 . 1 . . . . 17 ALA N . 16409 1 64 . 1 1 18 18 GLU H H 1 8.118 0.005 . 1 . . . . 18 GLU HN . 16409 1 65 . 1 1 18 18 GLU C C 13 178.318 0.050 . 1 . . . . 18 GLU CO . 16409 1 66 . 1 1 18 18 GLU CB C 13 28.312 0.050 . 1 . . . . 18 GLU CB . 16409 1 67 . 1 1 18 18 GLU N N 15 122.221 0.050 . 1 . . . . 18 GLU N . 16409 1 68 . 1 1 19 19 TYR H H 1 6.594 0.005 . 1 . . . . 19 TYR HN . 16409 1 69 . 1 1 19 19 TYR C C 13 178.161 0.050 . 1 . . . . 19 TYR CO . 16409 1 70 . 1 1 19 19 TYR CB C 13 36.512 0.050 . 1 . . . . 19 TYR CB . 16409 1 71 . 1 1 19 19 TYR N N 15 118.342 0.050 . 1 . . . . 19 TYR N . 16409 1 72 . 1 1 20 20 HIS H H 1 8.407 0.005 . 1 . . . . 20 HIS HN . 16409 1 73 . 1 1 20 20 HIS C C 13 177.769 0.050 . 1 . . . . 20 HIS CO . 16409 1 74 . 1 1 20 20 HIS CB C 13 30.599 0.050 . 1 . . . . 20 HIS CB . 16409 1 75 . 1 1 20 20 HIS N N 15 119.178 0.050 . 1 . . . . 20 HIS N . 16409 1 76 . 1 1 21 21 PHE H H 1 8.139 0.005 . 1 . . . . 21 PHE HN . 16409 1 77 . 1 1 21 21 PHE C C 13 176.490 0.050 . 1 . . . . 21 PHE CO . 16409 1 78 . 1 1 21 21 PHE CB C 13 37.628 0.050 . 1 . . . . 21 PHE CB . 16409 1 79 . 1 1 21 21 PHE N N 15 119.058 0.050 . 1 . . . . 21 PHE N . 16409 1 80 . 1 1 22 22 ARG H H 1 8.208 0.005 . 1 . . . . 22 ARG HN . 16409 1 81 . 1 1 22 22 ARG C C 13 179.813 0.050 . 1 . . . . 22 ARG CO . 16409 1 82 . 1 1 22 22 ARG CB C 13 29.541 0.050 . 1 . . . . 22 ARG CB . 16409 1 83 . 1 1 22 22 ARG N N 15 117.387 0.050 . 1 . . . . 22 ARG N . 16409 1 84 . 1 1 23 23 ALA H H 1 8.404 0.005 . 1 . . . . 23 ALA HN . 16409 1 85 . 1 1 23 23 ALA C C 13 180.308 0.050 . 1 . . . . 23 ALA CO . 16409 1 86 . 1 1 23 23 ALA CB C 13 17.997 0.050 . 1 . . . . 23 ALA CB . 16409 1 87 . 1 1 23 23 ALA N N 15 122.654 0.050 . 1 . . . . 23 ALA N . 16409 1 88 . 1 1 24 24 TRP H H 1 9.364 0.005 . 1 . . . . 24 TRP HN . 16409 1 89 . 1 1 24 24 TRP C C 13 178.445 0.050 . 1 . . . . 24 TRP CO . 16409 1 90 . 1 1 24 24 TRP CB C 13 29.302 0.050 . 1 . . . . 24 TRP CB . 16409 1 91 . 1 1 24 24 TRP N N 15 122.789 0.050 . 1 . . . . 24 TRP N . 16409 1 92 . 1 1 25 25 LYS H H 1 8.852 0.005 . 1 . . . . 25 LYS HN . 16409 1 93 . 1 1 25 25 LYS C C 13 178.005 0.050 . 1 . . . . 25 LYS CO . 16409 1 94 . 1 1 25 25 LYS CB C 13 31.707 0.050 . 1 . . . . 25 LYS CB . 16409 1 95 . 1 1 25 25 LYS N N 15 120.653 0.050 . 1 . . . . 25 LYS N . 16409 1 96 . 1 1 26 26 ALA H H 1 7.677 0.005 . 1 . . . . 26 ALA HN . 16409 1 97 . 1 1 26 26 ALA C C 13 180.791 0.050 . 1 . . . . 26 ALA CO . 16409 1 98 . 1 1 26 26 ALA CB C 13 17.179 0.050 . 1 . . . . 26 ALA CB . 16409 1 99 . 1 1 26 26 ALA N N 15 119.903 0.050 . 1 . . . . 26 ALA N . 16409 1 100 . 1 1 27 27 LEU H H 1 7.623 0.005 . 1 . . . . 27 LEU HN . 16409 1 101 . 1 1 27 27 LEU C C 13 178.443 0.050 . 1 . . . . 27 LEU CO . 16409 1 102 . 1 1 27 27 LEU CB C 13 40.984 0.050 . 1 . . . . 27 LEU CB . 16409 1 103 . 1 1 27 27 LEU N N 15 120.665 0.050 . 1 . . . . 27 LEU N . 16409 1 104 . 1 1 28 28 ALA H H 1 8.615 0.005 . 1 . . . . 28 ALA HN . 16409 1 105 . 1 1 28 28 ALA C C 13 179.853 0.050 . 1 . . . . 28 ALA CO . 16409 1 106 . 1 1 28 28 ALA CB C 13 17.643 0.050 . 1 . . . . 28 ALA CB . 16409 1 107 . 1 1 28 28 ALA N N 15 120.976 0.050 . 1 . . . . 28 ALA N . 16409 1 108 . 1 1 29 29 GLU H H 1 8.386 0.005 . 1 . . . . 29 GLU HN . 16409 1 109 . 1 1 29 29 GLU C C 13 180.616 0.050 . 1 . . . . 29 GLU CO . 16409 1 110 . 1 1 29 29 GLU CB C 13 28.367 0.050 . 1 . . . . 29 GLU CB . 16409 1 111 . 1 1 29 29 GLU N N 15 116.980 0.050 . 1 . . . . 29 GLU N . 16409 1 112 . 1 1 30 30 GLU H H 1 7.935 0.005 . 1 . . . . 30 GLU HN . 16409 1 113 . 1 1 30 30 GLU C C 13 178.913 0.050 . 1 . . . . 30 GLU CO . 16409 1 114 . 1 1 30 30 GLU CB C 13 29.014 0.050 . 1 . . . . 30 GLU CB . 16409 1 115 . 1 1 30 30 GLU N N 15 121.711 0.050 . 1 . . . . 30 GLU N . 16409 1 116 . 1 1 31 31 ILE H H 1 7.612 0.005 . 1 . . . . 31 ILE HN . 16409 1 117 . 1 1 31 31 ILE C C 13 175.933 0.050 . 1 . . . . 31 ILE CO . 16409 1 118 . 1 1 31 31 ILE CB C 13 36.870 0.050 . 1 . . . . 31 ILE CB . 16409 1 119 . 1 1 31 31 ILE N N 15 112.055 0.050 . 1 . . . . 31 ILE N . 16409 1 120 . 1 1 32 32 GLY H H 1 7.556 0.005 . 1 . . . . 32 GLY HN . 16409 1 121 . 1 1 32 32 GLY C C 13 174.449 0.050 . 1 . . . . 32 GLY CO . 16409 1 122 . 1 1 32 32 GLY N N 15 109.424 0.050 . 1 . . . . 32 GLY N . 16409 1 123 . 1 1 33 33 ILE H H 1 8.389 0.005 . 1 . . . . 33 ILE HN . 16409 1 124 . 1 1 33 33 ILE C C 13 175.095 0.050 . 1 . . . . 33 ILE CO . 16409 1 125 . 1 1 33 33 ILE CB C 13 38.442 0.050 . 1 . . . . 33 ILE CB . 16409 1 126 . 1 1 33 33 ILE N N 15 123.223 0.050 . 1 . . . . 33 ILE N . 16409 1 127 . 1 1 34 34 ASN H H 1 8.505 0.005 . 1 . . . . 34 ASN HN . 16409 1 128 . 1 1 34 34 ASN C C 13 175.326 0.050 . 1 . . . . 34 ASN CO . 16409 1 129 . 1 1 34 34 ASN CB C 13 39.501 0.050 . 1 . . . . 34 ASN CB . 16409 1 130 . 1 1 34 34 ASN N N 15 126.329 0.050 . 1 . . . . 34 ASN N . 16409 1 131 . 1 1 35 35 GLY H H 1 7.762 0.005 . 1 . . . . 35 GLY HN . 16409 1 132 . 1 1 35 35 GLY C C 13 174.055 0.050 . 1 . . . . 35 GLY CO . 16409 1 133 . 1 1 35 35 GLY N N 15 106.992 0.050 . 1 . . . . 35 GLY N . 16409 1 134 . 1 1 36 36 VAL H H 1 8.681 0.005 . 1 . . . . 36 VAL HN . 16409 1 135 . 1 1 36 36 VAL C C 13 173.548 0.050 . 1 . . . . 36 VAL CO . 16409 1 136 . 1 1 36 36 VAL CB C 13 27.956 0.050 . 1 . . . . 36 VAL CB . 16409 1 137 . 1 1 36 36 VAL N N 15 123.406 0.050 . 1 . . . . 36 VAL N . 16409 1 138 . 1 1 37 37 ASP H H 1 7.495 0.005 . 1 . . . . 37 ASP HN . 16409 1 139 . 1 1 37 37 ASP C C 13 176.475 0.050 . 1 . . . . 37 ASP CO . 16409 1 140 . 1 1 37 37 ASP CB C 13 41.844 0.050 . 1 . . . . 37 ASP CB . 16409 1 141 . 1 1 37 37 ASP N N 15 126.681 0.050 . 1 . . . . 37 ASP N . 16409 1 142 . 1 1 38 38 ARG H H 1 8.403 0.005 . 1 . . . . 38 ARG HN . 16409 1 143 . 1 1 38 38 ARG C C 13 178.714 0.050 . 1 . . . . 38 ARG CO . 16409 1 144 . 1 1 38 38 ARG CB C 13 28.428 0.050 . 1 . . . . 38 ARG CB . 16409 1 145 . 1 1 38 38 ARG N N 15 118.460 0.050 . 1 . . . . 38 ARG N . 16409 1 146 . 1 1 39 39 GLN H H 1 7.992 0.005 . 1 . . . . 39 GLN HN . 16409 1 147 . 1 1 39 39 GLN C C 13 179.725 0.050 . 1 . . . . 39 GLN CO . 16409 1 148 . 1 1 39 39 GLN CB C 13 27.437 0.050 . 1 . . . . 39 GLN CB . 16409 1 149 . 1 1 39 39 GLN N N 15 120.136 0.050 . 1 . . . . 39 GLN N . 16409 1 150 . 1 1 40 40 PHE H H 1 8.861 0.005 . 1 . . . . 40 PHE HN . 16409 1 151 . 1 1 40 40 PHE C C 13 178.000 0.050 . 1 . . . . 40 PHE CO . 16409 1 152 . 1 1 40 40 PHE CB C 13 39.208 0.050 . 1 . . . . 40 PHE CB . 16409 1 153 . 1 1 40 40 PHE N N 15 125.288 0.050 . 1 . . . . 40 PHE N . 16409 1 154 . 1 1 41 41 ASN H H 1 8.626 0.005 . 1 . . . . 41 ASN HN . 16409 1 155 . 1 1 41 41 ASN C C 13 177.242 0.050 . 1 . . . . 41 ASN CO . 16409 1 156 . 1 1 41 41 ASN CB C 13 39.092 0.050 . 1 . . . . 41 ASN CB . 16409 1 157 . 1 1 41 41 ASN N N 15 115.320 0.050 . 1 . . . . 41 ASN N . 16409 1 158 . 1 1 42 42 GLU H H 1 7.403 0.005 . 1 . . . . 42 GLU HN . 16409 1 159 . 1 1 42 42 GLU C C 13 179.473 0.050 . 1 . . . . 42 GLU CO . 16409 1 160 . 1 1 42 42 GLU CB C 13 28.367 0.050 . 1 . . . . 42 GLU CB . 16409 1 161 . 1 1 42 42 GLU N N 15 117.253 0.050 . 1 . . . . 42 GLU N . 16409 1 162 . 1 1 43 43 GLN H H 1 7.904 0.005 . 1 . . . . 43 GLN HN . 16409 1 163 . 1 1 43 43 GLN C C 13 174.880 0.050 . 1 . . . . 43 GLN CO . 16409 1 164 . 1 1 43 43 GLN CB C 13 28.020 0.050 . 1 . . . . 43 GLN CB . 16409 1 165 . 1 1 43 43 GLN N N 15 116.925 0.050 . 1 . . . . 43 GLN N . 16409 1 166 . 1 1 44 44 LEU H H 1 6.889 0.005 . 1 . . . . 44 LEU HN . 16409 1 167 . 1 1 44 44 LEU C C 13 178.844 0.050 . 1 . . . . 44 LEU CO . 16409 1 168 . 1 1 44 44 LEU CB C 13 40.440 0.050 . 1 . . . . 44 LEU CB . 16409 1 169 . 1 1 44 44 LEU N N 15 116.800 0.050 . 1 . . . . 44 LEU N . 16409 1 170 . 1 1 45 45 LYS H H 1 7.181 0.005 . 1 . . . . 45 LYS HN . 16409 1 171 . 1 1 45 45 LYS C C 13 176.981 0.050 . 1 . . . . 45 LYS CO . 16409 1 172 . 1 1 45 45 LYS CB C 13 32.761 0.050 . 1 . . . . 45 LYS CB . 16409 1 173 . 1 1 45 45 LYS N N 15 121.683 0.050 . 1 . . . . 45 LYS N . 16409 1 174 . 1 1 46 46 GLY H H 1 8.556 0.005 . 1 . . . . 46 GLY HN . 16409 1 175 . 1 1 46 46 GLY C C 13 171.066 0.050 . 1 . . . . 46 GLY CO . 16409 1 176 . 1 1 46 46 GLY N N 15 110.605 0.050 . 1 . . . . 46 GLY N . 16409 1 177 . 1 1 47 47 VAL H H 1 7.317 0.005 . 1 . . . . 47 VAL HN . 16409 1 178 . 1 1 47 47 VAL C C 13 176.700 0.050 . 1 . . . . 47 VAL CO . 16409 1 179 . 1 1 47 47 VAL CB C 13 30.941 0.050 . 1 . . . . 47 VAL CB . 16409 1 180 . 1 1 47 47 VAL N N 15 118.129 0.050 . 1 . . . . 47 VAL N . 16409 1 181 . 1 1 48 48 SER H H 1 8.380 0.005 . 1 . . . . 48 SER HN . 16409 1 182 . 1 1 48 48 SER C C 13 175.470 0.050 . 1 . . . . 48 SER CO . 16409 1 183 . 1 1 48 48 SER CB C 13 64.817 0.050 . 1 . . . . 48 SER CB . 16409 1 184 . 1 1 48 48 SER N N 15 119.908 0.050 . 1 . . . . 48 SER N . 16409 1 185 . 1 1 49 49 ARG H H 1 9.290 0.005 . 1 . . . . 49 ARG HN . 16409 1 186 . 1 1 49 49 ARG C C 13 177.915 0.050 . 1 . . . . 49 ARG CO . 16409 1 187 . 1 1 49 49 ARG CB C 13 30.659 0.050 . 1 . . . . 49 ARG CB . 16409 1 188 . 1 1 49 49 ARG N N 15 125.657 0.050 . 1 . . . . 49 ARG N . 16409 1 189 . 1 1 50 50 GLU H H 1 9.055 0.005 . 1 . . . . 50 GLU HN . 16409 1 190 . 1 1 50 50 GLU C C 13 178.526 0.050 . 1 . . . . 50 GLU CO . 16409 1 191 . 1 1 50 50 GLU CB C 13 27.821 0.050 . 1 . . . . 50 GLU CB . 16409 1 192 . 1 1 50 50 GLU N N 15 116.965 0.050 . 1 . . . . 50 GLU N . 16409 1 193 . 1 1 51 51 ASP H H 1 7.638 0.005 . 1 . . . . 51 ASP HN . 16409 1 194 . 1 1 51 51 ASP C C 13 179.267 0.050 . 1 . . . . 51 ASP CO . 16409 1 195 . 1 1 51 51 ASP CB C 13 39.212 0.050 . 1 . . . . 51 ASP CB . 16409 1 196 . 1 1 51 51 ASP N N 15 119.912 0.050 . 1 . . . . 51 ASP N . 16409 1 197 . 1 1 52 52 SER H H 1 8.452 0.005 . 1 . . . . 52 SER HN . 16409 1 198 . 1 1 52 52 SER C C 13 174.002 0.050 . 1 . . . . 52 SER CO . 16409 1 199 . 1 1 52 52 SER N N 15 119.752 0.050 . 1 . . . . 52 SER N . 16409 1 200 . 1 1 53 53 LEU H H 1 7.304 0.005 . 1 . . . . 53 LEU HN . 16409 1 201 . 1 1 53 53 LEU C C 13 178.151 0.050 . 1 . . . . 53 LEU CO . 16409 1 202 . 1 1 53 53 LEU CB C 13 38.836 0.050 . 1 . . . . 53 LEU CB . 16409 1 203 . 1 1 53 53 LEU N N 15 121.612 0.050 . 1 . . . . 53 LEU N . 16409 1 204 . 1 1 54 54 GLN H H 1 8.020 0.005 . 1 . . . . 54 GLN HN . 16409 1 205 . 1 1 54 54 GLN C C 13 177.224 0.050 . 1 . . . . 54 GLN CO . 16409 1 206 . 1 1 54 54 GLN CB C 13 28.248 0.050 . 1 . . . . 54 GLN CB . 16409 1 207 . 1 1 54 54 GLN N N 15 117.489 0.050 . 1 . . . . 54 GLN N . 16409 1 208 . 1 1 55 55 LYS H H 1 7.659 0.005 . 1 . . . . 55 LYS HN . 16409 1 209 . 1 1 55 55 LYS C C 13 179.750 0.050 . 1 . . . . 55 LYS CO . 16409 1 210 . 1 1 55 55 LYS CB C 13 31.876 0.050 . 1 . . . . 55 LYS CB . 16409 1 211 . 1 1 55 55 LYS N N 15 118.364 0.050 . 1 . . . . 55 LYS N . 16409 1 212 . 1 1 56 56 ILE H H 1 7.583 0.005 . 1 . . . . 56 ILE HN . 16409 1 213 . 1 1 56 56 ILE C C 13 177.218 0.050 . 1 . . . . 56 ILE CO . 16409 1 214 . 1 1 56 56 ILE CB C 13 37.688 0.050 . 1 . . . . 56 ILE CB . 16409 1 215 . 1 1 56 56 ILE N N 15 120.674 0.050 . 1 . . . . 56 ILE N . 16409 1 216 . 1 1 57 57 LEU H H 1 8.395 0.005 . 1 . . . . 57 LEU HN . 16409 1 217 . 1 1 57 57 LEU C C 13 180.931 0.050 . 1 . . . . 57 LEU CO . 16409 1 218 . 1 1 57 57 LEU CB C 13 39.033 0.050 . 1 . . . . 57 LEU CB . 16409 1 219 . 1 1 57 57 LEU N N 15 119.370 0.050 . 1 . . . . 57 LEU N . 16409 1 220 . 1 1 58 58 ASP H H 1 8.671 0.005 . 1 . . . . 58 ASP HN . 16409 1 221 . 1 1 58 58 ASP C C 13 179.443 0.050 . 1 . . . . 58 ASP CO . 16409 1 222 . 1 1 58 58 ASP CB C 13 39.506 0.050 . 1 . . . . 58 ASP CB . 16409 1 223 . 1 1 58 58 ASP N N 15 119.447 0.050 . 1 . . . . 58 ASP N . 16409 1 224 . 1 1 59 59 LEU H H 1 7.660 0.005 . 1 . . . . 59 LEU HN . 16409 1 225 . 1 1 59 59 LEU C C 13 178.160 0.050 . 1 . . . . 59 LEU CO . 16409 1 226 . 1 1 59 59 LEU CB C 13 40.789 0.050 . 1 . . . . 59 LEU CB . 16409 1 227 . 1 1 59 59 LEU N N 15 123.350 0.050 . 1 . . . . 59 LEU N . 16409 1 228 . 1 1 60 60 ALA H H 1 7.016 0.005 . 1 . . . . 60 ALA HN . 16409 1 229 . 1 1 60 60 ALA C C 13 176.052 0.050 . 1 . . . . 60 ALA CO . 16409 1 230 . 1 1 60 60 ALA CB C 13 20.400 0.050 . 1 . . . . 60 ALA CB . 16409 1 231 . 1 1 60 60 ALA N N 15 118.899 0.050 . 1 . . . . 60 ALA N . 16409 1 232 . 1 1 61 61 ASP H H 1 7.885 0.005 . 1 . . . . 61 ASP HN . 16409 1 233 . 1 1 61 61 ASP C C 13 174.709 0.050 . 1 . . . . 61 ASP CO . 16409 1 234 . 1 1 61 61 ASP CB C 13 39.501 0.050 . 1 . . . . 61 ASP CB . 16409 1 235 . 1 1 61 61 ASP N N 15 120.775 0.050 . 1 . . . . 61 ASP N . 16409 1 236 . 1 1 62 62 LYS H H 1 7.827 0.005 . 1 . . . . 62 LYS HN . 16409 1 237 . 1 1 62 62 LYS C C 13 175.486 0.050 . 1 . . . . 62 LYS CO . 16409 1 238 . 1 1 62 62 LYS CB C 13 33.175 0.050 . 1 . . . . 62 LYS CB . 16409 1 239 . 1 1 62 62 LYS N N 15 118.704 0.050 . 1 . . . . 62 LYS N . 16409 1 240 . 1 1 63 63 LYS H H 1 8.510 0.005 . 1 . . . . 63 LYS HN . 16409 1 241 . 1 1 63 63 LYS C C 13 176.349 0.050 . 1 . . . . 63 LYS CO . 16409 1 242 . 1 1 63 63 LYS CB C 13 32.122 0.050 . 1 . . . . 63 LYS CB . 16409 1 243 . 1 1 63 63 LYS N N 15 127.003 0.050 . 1 . . . . 63 LYS N . 16409 1 244 . 1 1 64 64 VAL H H 1 8.405 0.005 . 1 . . . . 64 VAL HN . 16409 1 245 . 1 1 64 64 VAL C C 13 175.806 0.050 . 1 . . . . 64 VAL CO . 16409 1 246 . 1 1 64 64 VAL CB C 13 34.462 0.050 . 1 . . . . 64 VAL CB . 16409 1 247 . 1 1 64 64 VAL N N 15 116.718 0.050 . 1 . . . . 64 VAL N . 16409 1 248 . 1 1 65 65 SER H H 1 9.018 0.005 . 1 . . . . 65 SER HN . 16409 1 249 . 1 1 65 65 SER C C 13 174.622 0.050 . 1 . . . . 65 SER CO . 16409 1 250 . 1 1 65 65 SER CB C 13 64.758 0.050 . 1 . . . . 65 SER CB . 16409 1 251 . 1 1 65 65 SER N N 15 119.637 0.050 . 1 . . . . 65 SER N . 16409 1 252 . 1 1 66 66 ALA H H 1 8.911 0.005 . 1 . . . . 66 ALA HN . 16409 1 253 . 1 1 66 66 ALA C C 13 181.015 0.050 . 1 . . . . 66 ALA CO . 16409 1 254 . 1 1 66 66 ALA CB C 13 17.235 0.050 . 1 . . . . 66 ALA CB . 16409 1 255 . 1 1 66 66 ALA N N 15 124.295 0.050 . 1 . . . . 66 ALA N . 16409 1 256 . 1 1 67 67 GLU H H 1 8.572 0.005 . 1 . . . . 67 GLU HN . 16409 1 257 . 1 1 67 67 GLU C C 13 179.438 0.050 . 1 . . . . 67 GLU CO . 16409 1 258 . 1 1 67 67 GLU CB C 13 28.489 0.050 . 1 . . . . 67 GLU CB . 16409 1 259 . 1 1 67 67 GLU N N 15 117.986 0.050 . 1 . . . . 67 GLU N . 16409 1 260 . 1 1 68 68 GLU H H 1 7.887 0.005 . 1 . . . . 68 GLU HN . 16409 1 261 . 1 1 68 68 GLU C C 13 178.558 0.050 . 1 . . . . 68 GLU CO . 16409 1 262 . 1 1 68 68 GLU CB C 13 29.540 0.050 . 1 . . . . 68 GLU CB . 16409 1 263 . 1 1 68 68 GLU N N 15 122.943 0.050 . 1 . . . . 68 GLU N . 16409 1 264 . 1 1 69 69 PHE H H 1 8.844 0.005 . 1 . . . . 69 PHE HN . 16409 1 265 . 1 1 69 69 PHE C C 13 176.770 0.050 . 1 . . . . 69 PHE CO . 16409 1 266 . 1 1 69 69 PHE CB C 13 38.917 0.050 . 1 . . . . 69 PHE CB . 16409 1 267 . 1 1 69 69 PHE N N 15 121.623 0.050 . 1 . . . . 69 PHE N . 16409 1 268 . 1 1 70 70 LYS H H 1 7.664 0.005 . 1 . . . . 70 LYS HN . 16409 1 269 . 1 1 70 70 LYS C C 13 179.956 0.050 . 1 . . . . 70 LYS CO . 16409 1 270 . 1 1 70 70 LYS CB C 13 31.771 0.050 . 1 . . . . 70 LYS CB . 16409 1 271 . 1 1 70 70 LYS N N 15 116.362 0.050 . 1 . . . . 70 LYS N . 16409 1 272 . 1 1 71 71 GLU H H 1 7.783 0.005 . 1 . . . . 71 GLU HN . 16409 1 273 . 1 1 71 71 GLU C C 13 178.937 0.050 . 1 . . . . 71 GLU CO . 16409 1 274 . 1 1 71 71 GLU CB C 13 28.487 0.050 . 1 . . . . 71 GLU CB . 16409 1 275 . 1 1 71 71 GLU N N 15 121.197 0.050 . 1 . . . . 71 GLU N . 16409 1 276 . 1 1 72 72 LEU H H 1 8.399 0.005 . 1 . . . . 72 LEU HN . 16409 1 277 . 1 1 72 72 LEU C C 13 178.157 0.050 . 1 . . . . 72 LEU CO . 16409 1 278 . 1 1 72 72 LEU CB C 13 41.673 0.050 . 1 . . . . 72 LEU CB . 16409 1 279 . 1 1 72 72 LEU N N 15 122.053 0.050 . 1 . . . . 72 LEU N . 16409 1 280 . 1 1 73 73 ALA H H 1 7.735 0.005 . 1 . . . . 73 ALA HN . 16409 1 281 . 1 1 73 73 ALA C C 13 179.118 0.050 . 1 . . . . 73 ALA CO . 16409 1 282 . 1 1 73 73 ALA CB C 13 16.072 0.050 . 1 . . . . 73 ALA CB . 16409 1 283 . 1 1 73 73 ALA N N 15 120.567 0.050 . 1 . . . . 73 ALA N . 16409 1 284 . 1 1 74 74 LYS H H 1 7.702 0.005 . 1 . . . . 74 LYS HN . 16409 1 285 . 1 1 74 74 LYS C C 13 178.116 0.050 . 1 . . . . 74 LYS CO . 16409 1 286 . 1 1 74 74 LYS CB C 13 31.533 0.050 . 1 . . . . 74 LYS CB . 16409 1 287 . 1 1 74 74 LYS N N 15 118.814 0.050 . 1 . . . . 74 LYS N . 16409 1 288 . 1 1 75 75 ARG H H 1 8.277 0.005 . 1 . . . . 75 ARG HN . 16409 1 289 . 1 1 75 75 ARG C C 13 179.541 0.050 . 1 . . . . 75 ARG CO . 16409 1 290 . 1 1 75 75 ARG CB C 13 29.484 0.050 . 1 . . . . 75 ARG CB . 16409 1 291 . 1 1 75 75 ARG N N 15 121.424 0.050 . 1 . . . . 75 ARG N . 16409 1 292 . 1 1 76 76 LYS H H 1 7.749 0.005 . 1 . . . . 76 LYS HN . 16409 1 293 . 1 1 76 76 LYS C C 13 179.024 0.050 . 1 . . . . 76 LYS CO . 16409 1 294 . 1 1 76 76 LYS CB C 13 29.536 0.050 . 1 . . . . 76 LYS CB . 16409 1 295 . 1 1 76 76 LYS N N 15 119.516 0.050 . 1 . . . . 76 LYS N . 16409 1 296 . 1 1 77 77 ASN H H 1 8.110 0.005 . 1 . . . . 77 ASN HN . 16409 1 297 . 1 1 77 77 ASN C C 13 175.991 0.050 . 1 . . . . 77 ASN CO . 16409 1 298 . 1 1 77 77 ASN CB C 13 37.864 0.050 . 1 . . . . 77 ASN CB . 16409 1 299 . 1 1 77 77 ASN N N 15 118.864 0.050 . 1 . . . . 77 ASN N . 16409 1 300 . 1 1 78 78 ASP H H 1 9.072 0.005 . 1 . . . . 78 ASP HN . 16409 1 301 . 1 1 78 78 ASP C C 13 179.233 0.050 . 1 . . . . 78 ASP CO . 16409 1 302 . 1 1 78 78 ASP CB C 13 39.210 0.050 . 1 . . . . 78 ASP CB . 16409 1 303 . 1 1 78 78 ASP N N 15 119.772 0.050 . 1 . . . . 78 ASP N . 16409 1 304 . 1 1 79 79 ASN H H 1 7.410 0.005 . 1 . . . . 79 ASN HN . 16409 1 305 . 1 1 79 79 ASN C C 13 176.927 0.050 . 1 . . . . 79 ASN CO . 16409 1 306 . 1 1 79 79 ASN CB C 13 37.743 0.050 . 1 . . . . 79 ASN CB . 16409 1 307 . 1 1 79 79 ASN N N 15 118.654 0.050 . 1 . . . . 79 ASN N . 16409 1 308 . 1 1 80 80 TYR H H 1 8.413 0.005 . 1 . . . . 80 TYR HN . 16409 1 309 . 1 1 80 80 TYR C C 13 176.726 0.050 . 1 . . . . 80 TYR CO . 16409 1 310 . 1 1 80 80 TYR CB C 13 38.503 0.050 . 1 . . . . 80 TYR CB . 16409 1 311 . 1 1 80 80 TYR N N 15 122.455 0.050 . 1 . . . . 80 TYR N . 16409 1 312 . 1 1 81 81 VAL H H 1 8.960 0.005 . 1 . . . . 81 VAL HN . 16409 1 313 . 1 1 81 81 VAL C C 13 179.018 0.050 . 1 . . . . 81 VAL CO . 16409 1 314 . 1 1 81 81 VAL CB C 13 30.476 0.050 . 1 . . . . 81 VAL CB . 16409 1 315 . 1 1 81 81 VAL N N 15 118.416 0.050 . 1 . . . . 81 VAL N . 16409 1 316 . 1 1 82 82 LYS H H 1 7.016 0.005 . 1 . . . . 82 LYS HN . 16409 1 317 . 1 1 82 82 LYS C C 13 179.461 0.050 . 1 . . . . 82 LYS CO . 16409 1 318 . 1 1 82 82 LYS CB C 13 31.236 0.050 . 1 . . . . 82 LYS CB . 16409 1 319 . 1 1 82 82 LYS N N 15 118.899 0.050 . 1 . . . . 82 LYS N . 16409 1 320 . 1 1 83 83 MET H H 1 7.562 0.005 . 1 . . . . 83 MET HN . 16409 1 321 . 1 1 83 83 MET C C 13 178.336 0.050 . 1 . . . . 83 MET CO . 16409 1 322 . 1 1 83 83 MET CB C 13 31.938 0.050 . 1 . . . . 83 MET CB . 16409 1 323 . 1 1 83 83 MET N N 15 118.394 0.050 . 1 . . . . 83 MET N . 16409 1 324 . 1 1 84 84 ILE H H 1 6.969 0.005 . 1 . . . . 84 ILE HN . 16409 1 325 . 1 1 84 84 ILE C C 13 176.666 0.050 . 1 . . . . 84 ILE CO . 16409 1 326 . 1 1 84 84 ILE CB C 13 36.806 0.050 . 1 . . . . 84 ILE CB . 16409 1 327 . 1 1 84 84 ILE N N 15 108.553 0.050 . 1 . . . . 84 ILE N . 16409 1 328 . 1 1 85 85 GLN H H 1 6.954 0.005 . 1 . . . . 85 GLN HN . 16409 1 329 . 1 1 85 85 GLN C C 13 176.299 0.050 . 1 . . . . 85 GLN CO . 16409 1 330 . 1 1 85 85 GLN CB C 13 28.073 0.050 . 1 . . . . 85 GLN CB . 16409 1 331 . 1 1 85 85 GLN N N 15 118.511 0.050 . 1 . . . . 85 GLN N . 16409 1 332 . 1 1 86 86 ASP H H 1 7.880 0.005 . 1 . . . . 86 ASP HN . 16409 1 333 . 1 1 86 86 ASP C C 13 176.563 0.050 . 1 . . . . 86 ASP CO . 16409 1 334 . 1 1 86 86 ASP CB C 13 40.734 0.050 . 1 . . . . 86 ASP CB . 16409 1 335 . 1 1 86 86 ASP N N 15 115.596 0.050 . 1 . . . . 86 ASP N . 16409 1 336 . 1 1 87 87 VAL H H 1 7.155 0.005 . 1 . . . . 87 VAL HN . 16409 1 337 . 1 1 87 87 VAL C C 13 174.526 0.050 . 1 . . . . 87 VAL CO . 16409 1 338 . 1 1 87 87 VAL CB C 13 30.595 0.050 . 1 . . . . 87 VAL CB . 16409 1 339 . 1 1 87 87 VAL N N 15 124.006 0.050 . 1 . . . . 87 VAL N . 16409 1 340 . 1 1 88 88 SER H H 1 9.411 0.005 . 1 . . . . 88 SER HN . 16409 1 341 . 1 1 88 88 SER C C 13 173.844 0.050 . 1 . . . . 88 SER CO . 16409 1 342 . 1 1 88 88 SER N N 15 126.707 0.050 . 1 . . . . 88 SER N . 16409 1 343 . 1 1 89 89 PRO C C 13 177.759 0.050 . 1 . . . . 89 PRO CO . 16409 1 344 . 1 1 89 89 PRO CB C 13 30.859 0.050 . 1 . . . . 89 PRO CB . 16409 1 345 . 1 1 90 90 ALA H H 1 7.704 0.005 . 1 . . . . 90 ALA HN . 16409 1 346 . 1 1 90 90 ALA C C 13 178.029 0.050 . 1 . . . . 90 ALA CO . 16409 1 347 . 1 1 90 90 ALA CB C 13 17.649 0.050 . 1 . . . . 90 ALA CB . 16409 1 348 . 1 1 90 90 ALA N N 15 119.470 0.050 . 1 . . . . 90 ALA N . 16409 1 349 . 1 1 91 91 ASP H H 1 8.019 0.005 . 1 . . . . 91 ASP HN . 16409 1 350 . 1 1 91 91 ASP C C 13 177.376 0.050 . 1 . . . . 91 ASP CO . 16409 1 351 . 1 1 91 91 ASP CB C 13 41.318 0.050 . 1 . . . . 91 ASP CB . 16409 1 352 . 1 1 91 91 ASP N N 15 114.992 0.050 . 1 . . . . 91 ASP N . 16409 1 353 . 1 1 92 92 VAL H H 1 7.183 0.005 . 1 . . . . 92 VAL HN . 16409 1 354 . 1 1 92 92 VAL C C 13 176.690 0.050 . 1 . . . . 92 VAL CO . 16409 1 355 . 1 1 92 92 VAL CB C 13 31.126 0.050 . 1 . . . . 92 VAL CB . 16409 1 356 . 1 1 92 92 VAL N N 15 125.467 0.050 . 1 . . . . 92 VAL N . 16409 1 357 . 1 1 93 93 TYR H H 1 8.928 0.005 . 1 . . . . 93 TYR HN . 16409 1 358 . 1 1 93 93 TYR C C 13 175.517 0.050 . 1 . . . . 93 TYR CO . 16409 1 359 . 1 1 93 93 TYR N N 15 130.756 0.050 . 1 . . . . 93 TYR N . 16409 1 360 . 1 1 94 94 PRO C C 13 177.244 0.050 . 1 . . . . 94 PRO CO . 16409 1 361 . 1 1 94 94 PRO CB C 13 31.416 0.050 . 1 . . . . 94 PRO CB . 16409 1 362 . 1 1 95 95 GLY H H 1 8.372 0.005 . 1 . . . . 95 GLY HN . 16409 1 363 . 1 1 95 95 GLY C C 13 176.108 0.050 . 1 . . . . 95 GLY CO . 16409 1 364 . 1 1 95 95 GLY N N 15 111.566 0.050 . 1 . . . . 95 GLY N . 16409 1 365 . 1 1 96 96 ILE H H 1 7.138 0.005 . 1 . . . . 96 ILE HN . 16409 1 366 . 1 1 96 96 ILE C C 13 176.979 0.050 . 1 . . . . 96 ILE CO . 16409 1 367 . 1 1 96 96 ILE CB C 13 33.935 0.050 . 1 . . . . 96 ILE CB . 16409 1 368 . 1 1 96 96 ILE N N 15 121.515 0.050 . 1 . . . . 96 ILE N . 16409 1 369 . 1 1 97 97 LEU H H 1 8.775 0.005 . 1 . . . . 97 LEU HN . 16409 1 370 . 1 1 97 97 LEU C C 13 178.012 0.050 . 1 . . . . 97 LEU CO . 16409 1 371 . 1 1 97 97 LEU CB C 13 40.377 0.050 . 1 . . . . 97 LEU CB . 16409 1 372 . 1 1 97 97 LEU N N 15 121.222 0.050 . 1 . . . . 97 LEU N . 16409 1 373 . 1 1 98 98 GLN H H 1 8.688 0.005 . 1 . . . . 98 GLN HN . 16409 1 374 . 1 1 98 98 GLN C C 13 177.403 0.050 . 1 . . . . 98 GLN CO . 16409 1 375 . 1 1 98 98 GLN CB C 13 27.669 0.050 . 1 . . . . 98 GLN CB . 16409 1 376 . 1 1 98 98 GLN N N 15 117.841 0.050 . 1 . . . . 98 GLN N . 16409 1 377 . 1 1 99 99 LEU H H 1 7.835 0.005 . 1 . . . . 99 LEU HN . 16409 1 378 . 1 1 99 99 LEU C C 13 178.493 0.050 . 1 . . . . 99 LEU CO . 16409 1 379 . 1 1 99 99 LEU CB C 13 39.908 0.050 . 1 . . . . 99 LEU CB . 16409 1 380 . 1 1 99 99 LEU N N 15 119.829 0.050 . 1 . . . . 99 LEU N . 16409 1 381 . 1 1 100 100 LEU H H 1 8.266 0.005 . 1 . . . . 100 LEU HN . 16409 1 382 . 1 1 100 100 LEU C C 13 179.092 0.050 . 1 . . . . 100 LEU CO . 16409 1 383 . 1 1 100 100 LEU CB C 13 39.619 0.050 . 1 . . . . 100 LEU CB . 16409 1 384 . 1 1 100 100 LEU N N 15 119.385 0.050 . 1 . . . . 100 LEU N . 16409 1 385 . 1 1 101 101 LYS H H 1 7.947 0.005 . 1 . . . . 101 LYS HN . 16409 1 386 . 1 1 101 101 LYS C C 13 180.265 0.050 . 1 . . . . 101 LYS CO . 16409 1 387 . 1 1 101 101 LYS CB C 13 32.003 0.050 . 1 . . . . 101 LYS CB . 16409 1 388 . 1 1 101 101 LYS N N 15 117.840 0.050 . 1 . . . . 101 LYS N . 16409 1 389 . 1 1 102 102 ASP H H 1 8.831 0.005 . 1 . . . . 102 ASP HN . 16409 1 390 . 1 1 102 102 ASP C C 13 179.812 0.050 . 1 . . . . 102 ASP CO . 16409 1 391 . 1 1 102 102 ASP CB C 13 39.563 0.050 . 1 . . . . 102 ASP CB . 16409 1 392 . 1 1 102 102 ASP N N 15 122.885 0.050 . 1 . . . . 102 ASP N . 16409 1 393 . 1 1 103 103 LEU H H 1 9.354 0.005 . 1 . . . . 103 LEU HN . 16409 1 394 . 1 1 103 103 LEU C C 13 179.054 0.050 . 1 . . . . 103 LEU CO . 16409 1 395 . 1 1 103 103 LEU CB C 13 39.855 0.050 . 1 . . . . 103 LEU CB . 16409 1 396 . 1 1 103 103 LEU N N 15 123.875 0.050 . 1 . . . . 103 LEU N . 16409 1 397 . 1 1 104 104 ARG H H 1 8.261 0.005 . 1 . . . . 104 ARG HN . 16409 1 398 . 1 1 104 104 ARG C C 13 181.895 0.050 . 1 . . . . 104 ARG CO . 16409 1 399 . 1 1 104 104 ARG CB C 13 28.722 0.050 . 1 . . . . 104 ARG CB . 16409 1 400 . 1 1 104 104 ARG N N 15 120.130 0.050 . 1 . . . . 104 ARG N . 16409 1 401 . 1 1 105 105 SER H H 1 8.718 0.005 . 1 . . . . 105 SER HN . 16409 1 402 . 1 1 105 105 SER C C 13 175.185 0.050 . 1 . . . . 105 SER CO . 16409 1 403 . 1 1 105 105 SER CB C 13 62.301 0.050 . 1 . . . . 105 SER CB . 16409 1 404 . 1 1 105 105 SER N N 15 117.393 0.050 . 1 . . . . 105 SER N . 16409 1 405 . 1 1 106 106 ASN H H 1 7.424 0.005 . 1 . . . . 106 ASN HN . 16409 1 406 . 1 1 106 106 ASN C C 13 172.378 0.050 . 1 . . . . 106 ASN CO . 16409 1 407 . 1 1 106 106 ASN CB C 13 39.445 0.050 . 1 . . . . 106 ASN CB . 16409 1 408 . 1 1 106 106 ASN N N 15 118.343 0.050 . 1 . . . . 106 ASN N . 16409 1 409 . 1 1 107 107 LYS H H 1 7.894 0.005 . 1 . . . . 107 LYS HN . 16409 1 410 . 1 1 107 107 LYS C C 13 175.096 0.050 . 1 . . . . 107 LYS CO . 16409 1 411 . 1 1 107 107 LYS CB C 13 27.432 0.050 . 1 . . . . 107 LYS CB . 16409 1 412 . 1 1 107 107 LYS N N 15 115.000 0.050 . 1 . . . . 107 LYS N . 16409 1 413 . 1 1 108 108 ILE H H 1 7.999 0.005 . 1 . . . . 108 ILE HN . 16409 1 414 . 1 1 108 108 ILE C C 13 175.757 0.050 . 1 . . . . 108 ILE CO . 16409 1 415 . 1 1 108 108 ILE CB C 13 37.042 0.050 . 1 . . . . 108 ILE CB . 16409 1 416 . 1 1 108 108 ILE N N 15 122.580 0.050 . 1 . . . . 108 ILE N . 16409 1 417 . 1 1 109 109 LYS H H 1 7.644 0.005 . 1 . . . . 109 LYS HN . 16409 1 418 . 1 1 109 109 LYS C C 13 175.758 0.050 . 1 . . . . 109 LYS CO . 16409 1 419 . 1 1 109 109 LYS CB C 13 32.652 0.050 . 1 . . . . 109 LYS CB . 16409 1 420 . 1 1 109 109 LYS N N 15 125.135 0.050 . 1 . . . . 109 LYS N . 16409 1 421 . 1 1 110 110 ILE H H 1 9.275 0.005 . 1 . . . . 110 ILE HN . 16409 1 422 . 1 1 110 110 ILE C C 13 175.855 0.050 . 1 . . . . 110 ILE CO . 16409 1 423 . 1 1 110 110 ILE CB C 13 40.205 0.050 . 1 . . . . 110 ILE CB . 16409 1 424 . 1 1 110 110 ILE N N 15 122.070 0.050 . 1 . . . . 110 ILE N . 16409 1 425 . 1 1 111 111 ALA H H 1 8.820 0.005 . 1 . . . . 111 ALA HN . 16409 1 426 . 1 1 111 111 ALA C C 13 175.935 0.050 . 1 . . . . 111 ALA CO . 16409 1 427 . 1 1 111 111 ALA CB C 13 23.736 0.050 . 1 . . . . 111 ALA CB . 16409 1 428 . 1 1 111 111 ALA N N 15 128.080 0.050 . 1 . . . . 111 ALA N . 16409 1 429 . 1 1 112 112 LEU H H 1 8.533 0.005 . 1 . . . . 112 LEU HN . 16409 1 430 . 1 1 112 112 LEU C C 13 173.948 0.050 . 1 . . . . 112 LEU CO . 16409 1 431 . 1 1 112 112 LEU CB C 13 43.314 0.050 . 1 . . . . 112 LEU CB . 16409 1 432 . 1 1 112 112 LEU N N 15 124.104 0.050 . 1 . . . . 112 LEU N . 16409 1 433 . 1 1 113 113 ALA H H 1 9.257 0.005 . 1 . . . . 113 ALA HN . 16409 1 434 . 1 1 113 113 ALA C C 13 174.487 0.050 . 1 . . . . 113 ALA CO . 16409 1 435 . 1 1 113 113 ALA CB C 13 19.054 0.050 . 1 . . . . 113 ALA CB . 16409 1 436 . 1 1 113 113 ALA N N 15 133.694 0.050 . 1 . . . . 113 ALA N . 16409 1 437 . 1 1 114 114 SER H H 1 7.452 0.005 . 1 . . . . 114 SER HN . 16409 1 438 . 1 1 114 114 SER C C 13 175.779 0.050 . 1 . . . . 114 SER CO . 16409 1 439 . 1 1 114 114 SER CB C 13 64.521 0.050 . 1 . . . . 114 SER CB . 16409 1 440 . 1 1 114 114 SER N N 15 113.966 0.050 . 1 . . . . 114 SER N . 16409 1 441 . 1 1 115 115 ALA H H 1 9.857 0.005 . 1 . . . . 115 ALA HN . 16409 1 442 . 1 1 115 115 ALA C C 13 175.918 0.050 . 1 . . . . 115 ALA CO . 16409 1 443 . 1 1 115 115 ALA CB C 13 17.772 0.050 . 1 . . . . 115 ALA CB . 16409 1 444 . 1 1 115 115 ALA N N 15 129.896 0.050 . 1 . . . . 115 ALA N . 16409 1 445 . 1 1 116 116 SER H H 1 8.669 0.005 . 1 . . . . 116 SER HN . 16409 1 446 . 1 1 116 116 SER C C 13 178.905 0.050 . 1 . . . . 116 SER CO . 16409 1 447 . 1 1 116 116 SER CB C 13 63.813 0.050 . 1 . . . . 116 SER CB . 16409 1 448 . 1 1 116 116 SER N N 15 113.579 0.050 . 1 . . . . 116 SER N . 16409 1 449 . 1 1 117 117 LYS H H 1 11.143 0.005 . 1 . . . . 117 LYS HN . 16409 1 450 . 1 1 117 117 LYS C C 13 178.031 0.050 . 1 . . . . 117 LYS CO . 16409 1 451 . 1 1 117 117 LYS CB C 13 31.256 0.050 . 1 . . . . 117 LYS CB . 16409 1 452 . 1 1 117 117 LYS N N 15 135.668 0.050 . 1 . . . . 117 LYS N . 16409 1 453 . 1 1 118 118 ASN H H 1 8.228 0.005 . 1 . . . . 118 ASN HN . 16409 1 454 . 1 1 118 118 ASN C C 13 174.329 0.050 . 1 . . . . 118 ASN CO . 16409 1 455 . 1 1 118 118 ASN CB C 13 40.010 0.050 . 1 . . . . 118 ASN CB . 16409 1 456 . 1 1 118 118 ASN N N 15 117.263 0.050 . 1 . . . . 118 ASN N . 16409 1 457 . 1 1 119 119 GLY H H 1 7.336 0.005 . 1 . . . . 119 GLY HN . 16409 1 458 . 1 1 119 119 GLY C C 13 172.468 0.050 . 1 . . . . 119 GLY CO . 16409 1 459 . 1 1 119 119 GLY N N 15 106.141 0.050 . 1 . . . . 119 GLY N . 16409 1 460 . 1 1 120 120 PRO C C 13 179.132 0.050 . 1 . . . . 120 PRO CO . 16409 1 461 . 1 1 120 120 PRO CB C 13 30.715 0.050 . 1 . . . . 120 PRO CB . 16409 1 462 . 1 1 121 121 PHE H H 1 7.664 0.005 . 1 . . . . 121 PHE HN . 16409 1 463 . 1 1 121 121 PHE C C 13 177.315 0.050 . 1 . . . . 121 PHE CO . 16409 1 464 . 1 1 121 121 PHE CB C 13 38.624 0.050 . 1 . . . . 121 PHE CB . 16409 1 465 . 1 1 121 121 PHE N N 15 119.542 0.050 . 1 . . . . 121 PHE N . 16409 1 466 . 1 1 122 122 LEU H H 1 7.725 0.005 . 1 . . . . 122 LEU HN . 16409 1 467 . 1 1 122 122 LEU C C 13 178.887 0.050 . 1 . . . . 122 LEU CO . 16409 1 468 . 1 1 122 122 LEU CB C 13 41.259 0.050 . 1 . . . . 122 LEU CB . 16409 1 469 . 1 1 122 122 LEU N N 15 121.068 0.050 . 1 . . . . 122 LEU N . 16409 1 470 . 1 1 123 123 LEU H H 1 8.298 0.005 . 1 . . . . 123 LEU HN . 16409 1 471 . 1 1 123 123 LEU C C 13 179.154 0.050 . 1 . . . . 123 LEU CO . 16409 1 472 . 1 1 123 123 LEU CB C 13 40.374 0.050 . 1 . . . . 123 LEU CB . 16409 1 473 . 1 1 123 123 LEU N N 15 117.357 0.050 . 1 . . . . 123 LEU N . 16409 1 474 . 1 1 124 124 GLU H H 1 7.577 0.005 . 1 . . . . 124 GLU HN . 16409 1 475 . 1 1 124 124 GLU C C 13 180.794 0.050 . 1 . . . . 124 GLU CO . 16409 1 476 . 1 1 124 124 GLU CB C 13 28.311 0.050 . 1 . . . . 124 GLU CB . 16409 1 477 . 1 1 124 124 GLU N N 15 119.888 0.050 . 1 . . . . 124 GLU N . 16409 1 478 . 1 1 125 125 ARG H H 1 8.046 0.005 . 1 . . . . 125 ARG HN . 16409 1 479 . 1 1 125 125 ARG C C 13 178.469 0.050 . 1 . . . . 125 ARG CO . 16409 1 480 . 1 1 125 125 ARG CB C 13 28.487 0.050 . 1 . . . . 125 ARG CB . 16409 1 481 . 1 1 125 125 ARG N N 15 121.015 0.050 . 1 . . . . 125 ARG N . 16409 1 482 . 1 1 126 126 MET H H 1 7.412 0.005 . 1 . . . . 126 MET HN . 16409 1 483 . 1 1 126 126 MET C C 13 173.605 0.050 . 1 . . . . 126 MET CO . 16409 1 484 . 1 1 126 126 MET CB C 13 32.356 0.050 . 1 . . . . 126 MET CB . 16409 1 485 . 1 1 126 126 MET N N 15 113.398 0.050 . 1 . . . . 126 MET N . 16409 1 486 . 1 1 127 127 ASN H H 1 7.979 0.005 . 1 . . . . 127 ASN HN . 16409 1 487 . 1 1 127 127 ASN C C 13 175.773 0.050 . 1 . . . . 127 ASN CO . 16409 1 488 . 1 1 127 127 ASN CB C 13 36.513 0.050 . 1 . . . . 127 ASN CB . 16409 1 489 . 1 1 127 127 ASN N N 15 117.384 0.050 . 1 . . . . 127 ASN N . 16409 1 490 . 1 1 128 128 LEU H H 1 8.758 0.005 . 1 . . . . 128 LEU HN . 16409 1 491 . 1 1 128 128 LEU C C 13 177.996 0.050 . 1 . . . . 128 LEU CO . 16409 1 492 . 1 1 128 128 LEU CB C 13 44.659 0.050 . 1 . . . . 128 LEU CB . 16409 1 493 . 1 1 128 128 LEU N N 15 114.279 0.050 . 1 . . . . 128 LEU N . 16409 1 494 . 1 1 129 129 THR H H 1 7.416 0.005 . 1 . . . . 129 THR HN . 16409 1 495 . 1 1 129 129 THR C C 13 176.344 0.050 . 1 . . . . 129 THR CO . 16409 1 496 . 1 1 129 129 THR CB C 13 68.456 0.050 . 1 . . . . 129 THR CB . 16409 1 497 . 1 1 129 129 THR N N 15 115.847 0.050 . 1 . . . . 129 THR N . 16409 1 498 . 1 1 130 130 GLY H H 1 8.571 0.005 . 1 . . . . 130 GLY HN . 16409 1 499 . 1 1 130 130 GLY C C 13 175.016 0.050 . 1 . . . . 130 GLY CO . 16409 1 500 . 1 1 130 130 GLY N N 15 106.277 0.050 . 1 . . . . 130 GLY N . 16409 1 501 . 1 1 131 131 TYR H H 1 7.769 0.005 . 1 . . . . 131 TYR HN . 16409 1 502 . 1 1 131 131 TYR C C 13 174.560 0.050 . 1 . . . . 131 TYR CO . 16409 1 503 . 1 1 131 131 TYR CB C 13 38.628 0.050 . 1 . . . . 131 TYR CB . 16409 1 504 . 1 1 131 131 TYR N N 15 116.493 0.050 . 1 . . . . 131 TYR N . 16409 1 505 . 1 1 132 132 PHE H H 1 7.363 0.005 . 1 . . . . 132 PHE HN . 16409 1 506 . 1 1 132 132 PHE C C 13 175.878 0.050 . 1 . . . . 132 PHE CO . 16409 1 507 . 1 1 132 132 PHE CB C 13 38.852 0.050 . 1 . . . . 132 PHE CB . 16409 1 508 . 1 1 132 132 PHE N N 15 115.503 0.050 . 1 . . . . 132 PHE N . 16409 1 509 . 1 1 133 133 ASP H H 1 9.189 0.005 . 1 . . . . 133 ASP HN . 16409 1 510 . 1 1 133 133 ASP C C 13 176.431 0.050 . 1 . . . . 133 ASP CO . 16409 1 511 . 1 1 133 133 ASP CB C 13 42.142 0.050 . 1 . . . . 133 ASP CB . 16409 1 512 . 1 1 133 133 ASP N N 15 125.289 0.050 . 1 . . . . 133 ASP N . 16409 1 513 . 1 1 134 134 ALA H H 1 7.644 0.005 . 1 . . . . 134 ALA HN . 16409 1 514 . 1 1 134 134 ALA C C 13 175.438 0.050 . 1 . . . . 134 ALA CO . 16409 1 515 . 1 1 134 134 ALA CB C 13 23.449 0.050 . 1 . . . . 134 ALA CB . 16409 1 516 . 1 1 134 134 ALA N N 15 115.628 0.050 . 1 . . . . 134 ALA N . 16409 1 517 . 1 1 135 135 ILE H H 1 8.628 0.005 . 1 . . . . 135 ILE HN . 16409 1 518 . 1 1 135 135 ILE C C 13 175.746 0.050 . 1 . . . . 135 ILE CO . 16409 1 519 . 1 1 135 135 ILE CB C 13 40.089 0.050 . 1 . . . . 135 ILE CB . 16409 1 520 . 1 1 135 135 ILE N N 15 122.111 0.050 . 1 . . . . 135 ILE N . 16409 1 521 . 1 1 136 136 ALA H H 1 8.498 0.005 . 1 . . . . 136 ALA HN . 16409 1 522 . 1 1 136 136 ALA C C 13 175.613 0.050 . 1 . . . . 136 ALA CO . 16409 1 523 . 1 1 136 136 ALA CB C 13 17.586 0.050 . 1 . . . . 136 ALA CB . 16409 1 524 . 1 1 136 136 ALA N N 15 131.071 0.050 . 1 . . . . 136 ALA N . 16409 1 525 . 1 1 137 137 ASP H H 1 8.379 0.005 . 1 . . . . 137 ASP HN . 16409 1 526 . 1 1 137 137 ASP C C 13 176.722 0.050 . 1 . . . . 137 ASP CO . 16409 1 527 . 1 1 137 137 ASP N N 15 124.960 0.050 . 1 . . . . 137 ASP N . 16409 1 528 . 1 1 138 138 PRO C C 13 178.142 0.050 . 1 . . . . 138 PRO CO . 16409 1 529 . 1 1 138 138 PRO CB C 13 31.539 0.050 . 1 . . . . 138 PRO CB . 16409 1 530 . 1 1 139 139 ALA H H 1 8.595 0.005 . 1 . . . . 139 ALA HN . 16409 1 531 . 1 1 139 139 ALA C C 13 178.919 0.050 . 1 . . . . 139 ALA CO . 16409 1 532 . 1 1 139 139 ALA CB C 13 18.056 0.050 . 1 . . . . 139 ALA CB . 16409 1 533 . 1 1 139 139 ALA N N 15 120.703 0.050 . 1 . . . . 139 ALA N . 16409 1 534 . 1 1 140 140 GLU H H 1 7.496 0.005 . 1 . . . . 140 GLU HN . 16409 1 535 . 1 1 140 140 GLU C C 13 176.639 0.050 . 1 . . . . 140 GLU CO . 16409 1 536 . 1 1 140 140 GLU CB C 13 29.775 0.050 . 1 . . . . 140 GLU CB . 16409 1 537 . 1 1 140 140 GLU N N 15 116.094 0.050 . 1 . . . . 140 GLU N . 16409 1 538 . 1 1 141 141 VAL H H 1 6.964 0.005 . 1 . . . . 141 VAL HN . 16409 1 539 . 1 1 141 141 VAL C C 13 175.798 0.050 . 1 . . . . 141 VAL CO . 16409 1 540 . 1 1 141 141 VAL CB C 13 32.002 0.050 . 1 . . . . 141 VAL CB . 16409 1 541 . 1 1 141 141 VAL N N 15 115.509 0.050 . 1 . . . . 141 VAL N . 16409 1 542 . 1 1 142 142 ALA H H 1 8.607 0.005 . 1 . . . . 142 ALA HN . 16409 1 543 . 1 1 142 142 ALA C C 13 177.585 0.050 . 1 . . . . 142 ALA CO . 16409 1 544 . 1 1 142 142 ALA CB C 13 18.174 0.050 . 1 . . . . 142 ALA CB . 16409 1 545 . 1 1 142 142 ALA N N 15 125.730 0.050 . 1 . . . . 142 ALA N . 16409 1 546 . 1 1 143 143 ALA H H 1 7.209 0.005 . 1 . . . . 143 ALA HN . 16409 1 547 . 1 1 143 143 ALA C C 13 176.062 0.050 . 1 . . . . 143 ALA CO . 16409 1 548 . 1 1 143 143 ALA CB C 13 20.750 0.050 . 1 . . . . 143 ALA CB . 16409 1 549 . 1 1 143 143 ALA N N 15 119.529 0.050 . 1 . . . . 143 ALA N . 16409 1 550 . 1 1 144 144 SER H H 1 8.557 0.005 . 1 . . . . 144 SER HN . 16409 1 551 . 1 1 144 144 SER C C 13 176.375 0.050 . 1 . . . . 144 SER CO . 16409 1 552 . 1 1 144 144 SER CB C 13 63.350 0.050 . 1 . . . . 144 SER CB . 16409 1 553 . 1 1 144 144 SER N N 15 117.903 0.050 . 1 . . . . 144 SER N . 16409 1 554 . 1 1 145 145 LYS H H 1 8.820 0.005 . 1 . . . . 145 LYS HN . 16409 1 555 . 1 1 145 145 LYS C C 13 175.203 0.050 . 1 . . . . 145 LYS CO . 16409 1 556 . 1 1 145 145 LYS N N 15 128.080 0.050 . 1 . . . . 145 LYS N . 16409 1 557 . 1 1 146 146 PRO C C 13 176.353 0.050 . 1 . . . . 146 PRO CO . 16409 1 558 . 1 1 146 146 PRO CB C 13 35.284 0.050 . 1 . . . . 146 PRO CB . 16409 1 559 . 1 1 147 147 ALA H H 1 9.219 0.005 . 1 . . . . 147 ALA HN . 16409 1 560 . 1 1 147 147 ALA C C 13 178.251 0.050 . 1 . . . . 147 ALA CO . 16409 1 561 . 1 1 147 147 ALA N N 15 132.103 0.050 . 1 . . . . 147 ALA N . 16409 1 562 . 1 1 148 148 PRO C C 13 177.145 0.050 . 1 . . . . 148 PRO CO . 16409 1 563 . 1 1 148 148 PRO CB C 13 32.062 0.050 . 1 . . . . 148 PRO CB . 16409 1 564 . 1 1 149 149 ASP H H 1 9.326 0.005 . 1 . . . . 149 ASP HN . 16409 1 565 . 1 1 149 149 ASP C C 13 178.051 0.050 . 1 . . . . 149 ASP CO . 16409 1 566 . 1 1 149 149 ASP CB C 13 38.986 0.050 . 1 . . . . 149 ASP CB . 16409 1 567 . 1 1 149 149 ASP N N 15 120.846 0.050 . 1 . . . . 149 ASP N . 16409 1 568 . 1 1 150 150 ILE H H 1 9.659 0.005 . 1 . . . . 150 ILE HN . 16409 1 569 . 1 1 150 150 ILE C C 13 175.661 0.050 . 1 . . . . 150 ILE CO . 16409 1 570 . 1 1 150 150 ILE CB C 13 37.335 0.050 . 1 . . . . 150 ILE CB . 16409 1 571 . 1 1 150 150 ILE N N 15 120.214 0.050 . 1 . . . . 150 ILE N . 16409 1 572 . 1 1 151 151 PHE H H 1 7.236 0.005 . 1 . . . . 151 PHE HN . 16409 1 573 . 1 1 151 151 PHE C C 13 177.666 0.050 . 1 . . . . 151 PHE CO . 16409 1 574 . 1 1 151 151 PHE CB C 13 38.338 0.050 . 1 . . . . 151 PHE CB . 16409 1 575 . 1 1 151 151 PHE N N 15 121.172 0.050 . 1 . . . . 151 PHE N . 16409 1 576 . 1 1 152 152 ILE H H 1 7.727 0.005 . 1 . . . . 152 ILE HN . 16409 1 577 . 1 1 152 152 ILE C C 13 177.661 0.050 . 1 . . . . 152 ILE CO . 16409 1 578 . 1 1 152 152 ILE CB C 13 37.404 0.050 . 1 . . . . 152 ILE CB . 16409 1 579 . 1 1 152 152 ILE N N 15 120.382 0.050 . 1 . . . . 152 ILE N . 16409 1 580 . 1 1 153 153 ALA H H 1 8.400 0.005 . 1 . . . . 153 ALA HN . 16409 1 581 . 1 1 153 153 ALA C C 13 180.948 0.050 . 1 . . . . 153 ALA CO . 16409 1 582 . 1 1 153 153 ALA CB C 13 17.414 0.050 . 1 . . . . 153 ALA CB . 16409 1 583 . 1 1 153 153 ALA N N 15 120.483 0.050 . 1 . . . . 153 ALA N . 16409 1 584 . 1 1 154 154 ALA H H 1 7.852 0.005 . 1 . . . . 154 ALA HN . 16409 1 585 . 1 1 154 154 ALA C C 13 176.708 0.050 . 1 . . . . 154 ALA CO . 16409 1 586 . 1 1 154 154 ALA CB C 13 17.887 0.050 . 1 . . . . 154 ALA CB . 16409 1 587 . 1 1 154 154 ALA N N 15 122.363 0.050 . 1 . . . . 154 ALA N . 16409 1 588 . 1 1 155 155 ALA H H 1 7.601 0.005 . 1 . . . . 155 ALA HN . 16409 1 589 . 1 1 155 155 ALA C C 13 179.750 0.050 . 1 . . . . 155 ALA CO . 16409 1 590 . 1 1 155 155 ALA CB C 13 16.123 0.050 . 1 . . . . 155 ALA CB . 16409 1 591 . 1 1 155 155 ALA N N 15 118.574 0.050 . 1 . . . . 155 ALA N . 16409 1 592 . 1 1 156 156 HIS H H 1 8.456 0.005 . 1 . . . . 156 HIS HN . 16409 1 593 . 1 1 156 156 HIS C C 13 179.770 0.050 . 1 . . . . 156 HIS CO . 16409 1 594 . 1 1 156 156 HIS CB C 13 29.123 0.050 . 1 . . . . 156 HIS CB . 16409 1 595 . 1 1 156 156 HIS N N 15 117.087 0.050 . 1 . . . . 156 HIS N . 16409 1 596 . 1 1 157 157 ALA H H 1 8.234 0.005 . 1 . . . . 157 ALA HN . 16409 1 597 . 1 1 157 157 ALA C C 13 179.314 0.050 . 1 . . . . 157 ALA CO . 16409 1 598 . 1 1 157 157 ALA CB C 13 17.645 0.050 . 1 . . . . 157 ALA CB . 16409 1 599 . 1 1 157 157 ALA N N 15 122.049 0.050 . 1 . . . . 157 ALA N . 16409 1 600 . 1 1 158 158 VAL H H 1 7.220 0.005 . 1 . . . . 158 VAL HN . 16409 1 601 . 1 1 158 158 VAL C C 13 175.535 0.050 . 1 . . . . 158 VAL CO . 16409 1 602 . 1 1 158 158 VAL CB C 13 30.527 0.050 . 1 . . . . 158 VAL CB . 16409 1 603 . 1 1 158 158 VAL N N 15 107.591 0.050 . 1 . . . . 158 VAL N . 16409 1 604 . 1 1 159 159 GLY H H 1 7.777 0.005 . 1 . . . . 159 GLY HN . 16409 1 605 . 1 1 159 159 GLY C C 13 174.615 0.050 . 1 . . . . 159 GLY CO . 16409 1 606 . 1 1 159 159 GLY N N 15 110.346 0.050 . 1 . . . . 159 GLY N . 16409 1 607 . 1 1 160 160 VAL H H 1 7.674 0.005 . 1 . . . . 160 VAL HN . 16409 1 608 . 1 1 160 160 VAL C C 13 174.233 0.050 . 1 . . . . 160 VAL CO . 16409 1 609 . 1 1 160 160 VAL CB C 13 34.054 0.050 . 1 . . . . 160 VAL CB . 16409 1 610 . 1 1 160 160 VAL N N 15 117.148 0.050 . 1 . . . . 160 VAL N . 16409 1 611 . 1 1 161 161 ALA H H 1 8.654 0.005 . 1 . . . . 161 ALA HN . 16409 1 612 . 1 1 161 161 ALA C C 13 178.757 0.050 . 1 . . . . 161 ALA CO . 16409 1 613 . 1 1 161 161 ALA N N 15 125.920 0.050 . 1 . . . . 161 ALA N . 16409 1 614 . 1 1 162 162 PRO C C 13 177.455 0.050 . 1 . . . . 162 PRO CO . 16409 1 615 . 1 1 162 162 PRO CB C 13 30.821 0.050 . 1 . . . . 162 PRO CB . 16409 1 616 . 1 1 163 163 SER H H 1 7.731 0.005 . 1 . . . . 163 SER HN . 16409 1 617 . 1 1 163 163 SER C C 13 175.937 0.050 . 1 . . . . 163 SER CO . 16409 1 618 . 1 1 163 163 SER CB C 13 61.830 0.050 . 1 . . . . 163 SER CB . 16409 1 619 . 1 1 163 163 SER N N 15 106.987 0.050 . 1 . . . . 163 SER N . 16409 1 620 . 1 1 164 164 GLU H H 1 7.807 0.005 . 1 . . . . 164 GLU HN . 16409 1 621 . 1 1 164 164 GLU C C 13 174.726 0.050 . 1 . . . . 164 GLU CO . 16409 1 622 . 1 1 164 164 GLU CB C 13 29.307 0.050 . 1 . . . . 164 GLU CB . 16409 1 623 . 1 1 164 164 GLU N N 15 121.935 0.050 . 1 . . . . 164 GLU N . 16409 1 624 . 1 1 165 165 SER H H 1 7.975 0.005 . 1 . . . . 165 SER HN . 16409 1 625 . 1 1 165 165 SER C C 13 172.137 0.050 . 1 . . . . 165 SER CO . 16409 1 626 . 1 1 165 165 SER CB C 13 65.227 0.050 . 1 . . . . 165 SER CB . 16409 1 627 . 1 1 165 165 SER N N 15 114.772 0.050 . 1 . . . . 165 SER N . 16409 1 628 . 1 1 166 166 ILE H H 1 7.647 0.005 . 1 . . . . 166 ILE HN . 16409 1 629 . 1 1 166 166 ILE C C 13 175.236 0.050 . 1 . . . . 166 ILE CO . 16409 1 630 . 1 1 166 166 ILE CB C 13 40.789 0.050 . 1 . . . . 166 ILE CB . 16409 1 631 . 1 1 166 166 ILE N N 15 121.888 0.050 . 1 . . . . 166 ILE N . 16409 1 632 . 1 1 167 167 GLY H H 1 8.752 0.005 . 1 . . . . 167 GLY HN . 16409 1 633 . 1 1 167 167 GLY C C 13 170.387 0.050 . 1 . . . . 167 GLY CO . 16409 1 634 . 1 1 167 167 GLY N N 15 112.847 0.050 . 1 . . . . 167 GLY N . 16409 1 635 . 1 1 168 168 LEU H H 1 7.877 0.005 . 1 . . . . 168 LEU HN . 16409 1 636 . 1 1 168 168 LEU C C 13 175.395 0.050 . 1 . . . . 168 LEU CO . 16409 1 637 . 1 1 168 168 LEU CB C 13 40.556 0.050 . 1 . . . . 168 LEU CB . 16409 1 638 . 1 1 168 168 LEU N N 15 123.934 0.050 . 1 . . . . 168 LEU N . 16409 1 639 . 1 1 169 169 GLU H H 1 6.905 0.005 . 1 . . . . 169 GLU HN . 16409 1 640 . 1 1 169 169 GLU C C 13 173.857 0.050 . 1 . . . . 169 GLU CO . 16409 1 641 . 1 1 169 169 GLU CB C 13 39.677 0.050 . 1 . . . . 169 GLU CB . 16409 1 642 . 1 1 169 169 GLU N N 15 124.389 0.050 . 1 . . . . 169 GLU N . 16409 1 643 . 1 1 170 170 ASP H H 1 8.498 0.005 . 1 . . . . 170 ASP HN . 16409 1 644 . 1 1 170 170 ASP C C 13 174.129 0.050 . 1 . . . . 170 ASP CO . 16409 1 645 . 1 1 170 170 ASP CB C 13 41.493 0.050 . 1 . . . . 170 ASP CB . 16409 1 646 . 1 1 170 170 ASP N N 15 116.492 0.050 . 1 . . . . 170 ASP N . 16409 1 647 . 1 1 171 171 SER H H 1 8.078 0.005 . 1 . . . . 171 SER HN . 16409 1 648 . 1 1 171 171 SER C C 13 173.771 0.050 . 1 . . . . 171 SER CO . 16409 1 649 . 1 1 171 171 SER CB C 13 69.855 0.050 . 1 . . . . 171 SER CB . 16409 1 650 . 1 1 171 171 SER N N 15 114.219 0.050 . 1 . . . . 171 SER N . 16409 1 651 . 1 1 172 172 GLN H H 1 9.728 0.005 . 1 . . . . 172 GLN HN . 16409 1 652 . 1 1 172 172 GLN C C 13 179.397 0.050 . 1 . . . . 172 GLN CO . 16409 1 653 . 1 1 172 172 GLN CB C 13 27.665 0.050 . 1 . . . . 172 GLN CB . 16409 1 654 . 1 1 172 172 GLN N N 15 124.227 0.050 . 1 . . . . 172 GLN N . 16409 1 655 . 1 1 173 173 ALA H H 1 8.816 0.005 . 1 . . . . 173 ALA HN . 16409 1 656 . 1 1 173 173 ALA C C 13 180.279 0.050 . 1 . . . . 173 ALA CO . 16409 1 657 . 1 1 173 173 ALA CB C 13 16.820 0.050 . 1 . . . . 173 ALA CB . 16409 1 658 . 1 1 173 173 ALA N N 15 121.583 0.050 . 1 . . . . 173 ALA N . 16409 1 659 . 1 1 174 174 GLY H H 1 8.339 0.005 . 1 . . . . 174 GLY HN . 16409 1 660 . 1 1 174 174 GLY C C 13 175.722 0.050 . 1 . . . . 174 GLY CO . 16409 1 661 . 1 1 174 174 GLY N N 15 106.450 0.050 . 1 . . . . 174 GLY N . 16409 1 662 . 1 1 175 175 ILE H H 1 8.436 0.005 . 1 . . . . 175 ILE HN . 16409 1 663 . 1 1 175 175 ILE C C 13 177.818 0.050 . 1 . . . . 175 ILE CO . 16409 1 664 . 1 1 175 175 ILE CB C 13 34.813 0.050 . 1 . . . . 175 ILE CB . 16409 1 665 . 1 1 175 175 ILE N N 15 123.243 0.050 . 1 . . . . 175 ILE N . 16409 1 666 . 1 1 176 176 GLN H H 1 7.682 0.005 . 1 . . . . 176 GLN HN . 16409 1 667 . 1 1 176 176 GLN C C 13 177.007 0.050 . 1 . . . . 176 GLN CO . 16409 1 668 . 1 1 176 176 GLN CB C 13 27.251 0.050 . 1 . . . . 176 GLN CB . 16409 1 669 . 1 1 176 176 GLN N N 15 120.293 0.050 . 1 . . . . 176 GLN N . 16409 1 670 . 1 1 177 177 ALA H H 1 7.743 0.005 . 1 . . . . 177 ALA HN . 16409 1 671 . 1 1 177 177 ALA C C 13 179.807 0.050 . 1 . . . . 177 ALA CO . 16409 1 672 . 1 1 177 177 ALA CB C 13 19.224 0.050 . 1 . . . . 177 ALA CB . 16409 1 673 . 1 1 177 177 ALA N N 15 122.595 0.050 . 1 . . . . 177 ALA N . 16409 1 674 . 1 1 178 178 ILE H H 1 8.059 0.005 . 1 . . . . 178 ILE HN . 16409 1 675 . 1 1 178 178 ILE C C 13 180.684 0.050 . 1 . . . . 178 ILE CO . 16409 1 676 . 1 1 178 178 ILE CB C 13 36.335 0.050 . 1 . . . . 178 ILE CB . 16409 1 677 . 1 1 178 178 ILE N N 15 117.807 0.050 . 1 . . . . 178 ILE N . 16409 1 678 . 1 1 179 179 LYS H H 1 8.488 0.005 . 1 . . . . 179 LYS HN . 16409 1 679 . 1 1 179 179 LYS C C 13 180.985 0.050 . 1 . . . . 179 LYS CO . 16409 1 680 . 1 1 179 179 LYS CB C 13 31.941 0.050 . 1 . . . . 179 LYS CB . 16409 1 681 . 1 1 179 179 LYS N N 15 120.840 0.050 . 1 . . . . 179 LYS N . 16409 1 682 . 1 1 180 180 ASP H H 1 8.463 0.005 . 1 . . . . 180 ASP HN . 16409 1 683 . 1 1 180 180 ASP C C 13 177.344 0.050 . 1 . . . . 180 ASP CO . 16409 1 684 . 1 1 180 180 ASP CB C 13 38.842 0.050 . 1 . . . . 180 ASP CB . 16409 1 685 . 1 1 180 180 ASP N N 15 118.782 0.050 . 1 . . . . 180 ASP N . 16409 1 686 . 1 1 181 181 SER H H 1 8.107 0.005 . 1 . . . . 181 SER HN . 16409 1 687 . 1 1 181 181 SER C C 13 173.867 0.050 . 1 . . . . 181 SER CO . 16409 1 688 . 1 1 181 181 SER CB C 13 64.344 0.050 . 1 . . . . 181 SER CB . 16409 1 689 . 1 1 181 181 SER N N 15 117.333 0.050 . 1 . . . . 181 SER N . 16409 1 690 . 1 1 182 182 GLY H H 1 7.223 0.005 . 1 . . . . 182 GLY HN . 16409 1 691 . 1 1 182 182 GLY C C 13 173.392 0.050 . 1 . . . . 182 GLY CO . 16409 1 692 . 1 1 182 182 GLY N N 15 109.110 0.050 . 1 . . . . 182 GLY N . 16409 1 693 . 1 1 183 183 ALA H H 1 7.189 0.005 . 1 . . . . 183 ALA HN . 16409 1 694 . 1 1 183 183 ALA C C 13 174.728 0.050 . 1 . . . . 183 ALA CO . 16409 1 695 . 1 1 183 183 ALA CB C 13 19.516 0.050 . 1 . . . . 183 ALA CB . 16409 1 696 . 1 1 183 183 ALA N N 15 124.351 0.050 . 1 . . . . 183 ALA N . 16409 1 697 . 1 1 184 184 LEU H H 1 8.074 0.005 . 1 . . . . 184 LEU HN . 16409 1 698 . 1 1 184 184 LEU C C 13 174.817 0.050 . 1 . . . . 184 LEU CO . 16409 1 699 . 1 1 184 184 LEU N N 15 122.691 0.050 . 1 . . . . 184 LEU N . 16409 1 700 . 1 1 185 185 PRO C C 13 176.404 0.050 . 1 . . . . 185 PRO CO . 16409 1 701 . 1 1 185 185 PRO CB C 13 31.651 0.050 . 1 . . . . 185 PRO CB . 16409 1 702 . 1 1 186 186 ILE H H 1 8.265 0.005 . 1 . . . . 186 ILE HN . 16409 1 703 . 1 1 186 186 ILE C C 13 178.452 0.050 . 1 . . . . 186 ILE CO . 16409 1 704 . 1 1 186 186 ILE CB C 13 38.098 0.050 . 1 . . . . 186 ILE CB . 16409 1 705 . 1 1 186 186 ILE N N 15 119.515 0.050 . 1 . . . . 186 ILE N . 16409 1 706 . 1 1 187 187 GLY H H 1 8.940 0.005 . 1 . . . . 187 GLY HN . 16409 1 707 . 1 1 187 187 GLY C C 13 171.352 0.050 . 1 . . . . 187 GLY CO . 16409 1 708 . 1 1 187 187 GLY N N 15 116.305 0.050 . 1 . . . . 187 GLY N . 16409 1 709 . 1 1 188 188 VAL H H 1 8.107 0.005 . 1 . . . . 188 VAL HN . 16409 1 710 . 1 1 188 188 VAL C C 13 173.969 0.050 . 1 . . . . 188 VAL CO . 16409 1 711 . 1 1 188 188 VAL CB C 13 32.005 0.050 . 1 . . . . 188 VAL CB . 16409 1 712 . 1 1 188 188 VAL N N 15 119.175 0.050 . 1 . . . . 188 VAL N . 16409 1 713 . 1 1 189 189 GLY H H 1 8.146 0.005 . 1 . . . . 189 GLY HN . 16409 1 714 . 1 1 189 189 GLY C C 13 171.116 0.050 . 1 . . . . 189 GLY CO . 16409 1 715 . 1 1 189 189 GLY N N 15 113.264 0.050 . 1 . . . . 189 GLY N . 16409 1 716 . 1 1 190 190 ARG H H 1 8.690 0.005 . 1 . . . . 190 ARG HN . 16409 1 717 . 1 1 190 190 ARG C C 13 176.135 0.050 . 1 . . . . 190 ARG CO . 16409 1 718 . 1 1 190 190 ARG N N 15 120.845 0.050 . 1 . . . . 190 ARG N . 16409 1 719 . 1 1 191 191 PRO C C 13 178.800 0.050 . 1 . . . . 191 PRO CO . 16409 1 720 . 1 1 191 191 PRO CB C 13 30.949 0.050 . 1 . . . . 191 PRO CB . 16409 1 721 . 1 1 192 192 GLU H H 1 9.637 0.005 . 1 . . . . 192 GLU HN . 16409 1 722 . 1 1 192 192 GLU C C 13 176.824 0.050 . 1 . . . . 192 GLU CO . 16409 1 723 . 1 1 192 192 GLU CB C 13 27.952 0.050 . 1 . . . . 192 GLU CB . 16409 1 724 . 1 1 192 192 GLU N N 15 118.935 0.050 . 1 . . . . 192 GLU N . 16409 1 725 . 1 1 193 193 ASP H H 1 7.053 0.005 . 1 . . . . 193 ASP HN . 16409 1 726 . 1 1 193 193 ASP C C 13 176.952 0.050 . 1 . . . . 193 ASP CO . 16409 1 727 . 1 1 193 193 ASP CB C 13 41.616 0.050 . 1 . . . . 193 ASP CB . 16409 1 728 . 1 1 193 193 ASP N N 15 114.943 0.050 . 1 . . . . 193 ASP N . 16409 1 729 . 1 1 194 194 LEU H H 1 7.658 0.005 . 1 . . . . 194 LEU HN . 16409 1 730 . 1 1 194 194 LEU C C 13 176.462 0.050 . 1 . . . . 194 LEU CO . 16409 1 731 . 1 1 194 194 LEU CB C 13 42.491 0.050 . 1 . . . . 194 LEU CB . 16409 1 732 . 1 1 194 194 LEU N N 15 116.878 0.050 . 1 . . . . 194 LEU N . 16409 1 733 . 1 1 195 195 GLY H H 1 8.034 0.005 . 1 . . . . 195 GLY HN . 16409 1 734 . 1 1 195 195 GLY C C 13 172.587 0.050 . 1 . . . . 195 GLY CO . 16409 1 735 . 1 1 195 195 GLY N N 15 108.115 0.050 . 1 . . . . 195 GLY N . 16409 1 736 . 1 1 196 196 ASP H H 1 7.911 0.005 . 1 . . . . 196 ASP HN . 16409 1 737 . 1 1 196 196 ASP C C 13 176.975 0.050 . 1 . . . . 196 ASP CO . 16409 1 738 . 1 1 196 196 ASP CB C 13 41.142 0.050 . 1 . . . . 196 ASP CB . 16409 1 739 . 1 1 196 196 ASP N N 15 116.600 0.050 . 1 . . . . 196 ASP N . 16409 1 740 . 1 1 197 197 ASP H H 1 8.908 0.005 . 1 . . . . 197 ASP HN . 16409 1 741 . 1 1 197 197 ASP C C 13 175.379 0.050 . 1 . . . . 197 ASP CO . 16409 1 742 . 1 1 197 197 ASP CB C 13 39.677 0.050 . 1 . . . . 197 ASP CB . 16409 1 743 . 1 1 197 197 ASP N N 15 117.359 0.050 . 1 . . . . 197 ASP N . 16409 1 744 . 1 1 198 198 ILE H H 1 6.802 0.005 . 1 . . . . 198 ILE HN . 16409 1 745 . 1 1 198 198 ILE C C 13 175.369 0.050 . 1 . . . . 198 ILE CO . 16409 1 746 . 1 1 198 198 ILE CB C 13 40.559 0.050 . 1 . . . . 198 ILE CB . 16409 1 747 . 1 1 198 198 ILE N N 15 113.493 0.050 . 1 . . . . 198 ILE N . 16409 1 748 . 1 1 199 199 VAL H H 1 8.936 0.005 . 1 . . . . 199 VAL HN . 16409 1 749 . 1 1 199 199 VAL C C 13 174.256 0.050 . 1 . . . . 199 VAL CO . 16409 1 750 . 1 1 199 199 VAL CB C 13 30.361 0.050 . 1 . . . . 199 VAL CB . 16409 1 751 . 1 1 199 199 VAL N N 15 125.520 0.050 . 1 . . . . 199 VAL N . 16409 1 752 . 1 1 200 200 ILE H H 1 7.947 0.005 . 1 . . . . 200 ILE HN . 16409 1 753 . 1 1 200 200 ILE C C 13 176.016 0.050 . 1 . . . . 200 ILE CO . 16409 1 754 . 1 1 200 200 ILE CB C 13 40.975 0.050 . 1 . . . . 200 ILE CB . 16409 1 755 . 1 1 200 200 ILE N N 15 126.661 0.050 . 1 . . . . 200 ILE N . 16409 1 756 . 1 1 201 201 VAL H H 1 8.779 0.005 . 1 . . . . 201 VAL HN . 16409 1 757 . 1 1 201 201 VAL C C 13 174.290 0.050 . 1 . . . . 201 VAL CO . 16409 1 758 . 1 1 201 201 VAL N N 15 120.767 0.050 . 1 . . . . 201 VAL N . 16409 1 759 . 1 1 202 202 PRO C C 13 177.235 0.050 . 1 . . . . 202 PRO CO . 16409 1 760 . 1 1 202 202 PRO CB C 13 31.182 0.050 . 1 . . . . 202 PRO CB . 16409 1 761 . 1 1 203 203 ASP H H 1 6.809 0.005 . 1 . . . . 203 ASP HN . 16409 1 762 . 1 1 203 203 ASP C C 13 175.487 0.050 . 1 . . . . 203 ASP CO . 16409 1 763 . 1 1 203 203 ASP CB C 13 41.320 0.050 . 1 . . . . 203 ASP CB . 16409 1 764 . 1 1 203 203 ASP N N 15 110.324 0.050 . 1 . . . . 203 ASP N . 16409 1 765 . 1 1 204 204 THR H H 1 8.073 0.005 . 1 . . . . 204 THR HN . 16409 1 766 . 1 1 204 204 THR C C 13 176.546 0.050 . 1 . . . . 204 THR CO . 16409 1 767 . 1 1 204 204 THR CB C 13 68.745 0.050 . 1 . . . . 204 THR CB . 16409 1 768 . 1 1 204 204 THR N N 15 108.960 0.050 . 1 . . . . 204 THR N . 16409 1 769 . 1 1 205 205 SER H H 1 8.882 0.005 . 1 . . . . 205 SER HN . 16409 1 770 . 1 1 205 205 SER C C 13 175.728 0.050 . 1 . . . . 205 SER CO . 16409 1 771 . 1 1 205 205 SER CB C 13 61.999 0.050 . 1 . . . . 205 SER CB . 16409 1 772 . 1 1 205 205 SER N N 15 120.042 0.050 . 1 . . . . 205 SER N . 16409 1 773 . 1 1 206 206 HIS H H 1 7.064 0.005 . 1 . . . . 206 HIS HN . 16409 1 774 . 1 1 206 206 HIS C C 13 176.847 0.050 . 1 . . . . 206 HIS CO . 16409 1 775 . 1 1 206 206 HIS CB C 13 30.541 0.050 . 1 . . . . 206 HIS CB . 16409 1 776 . 1 1 206 206 HIS N N 15 118.468 0.050 . 1 . . . . 206 HIS N . 16409 1 777 . 1 1 207 207 TYR H H 1 7.737 0.005 . 1 . . . . 207 TYR HN . 16409 1 778 . 1 1 207 207 TYR C C 13 173.600 0.050 . 1 . . . . 207 TYR CO . 16409 1 779 . 1 1 207 207 TYR CB C 13 35.281 0.050 . 1 . . . . 207 TYR CB . 16409 1 780 . 1 1 207 207 TYR N N 15 119.899 0.050 . 1 . . . . 207 TYR N . 16409 1 781 . 1 1 208 208 THR H H 1 7.383 0.005 . 1 . . . . 208 THR HN . 16409 1 782 . 1 1 208 208 THR C C 13 174.774 0.050 . 1 . . . . 208 THR CO . 16409 1 783 . 1 1 208 208 THR CB C 13 71.147 0.050 . 1 . . . . 208 THR CB . 16409 1 784 . 1 1 208 208 THR N N 15 114.548 0.050 . 1 . . . . 208 THR N . 16409 1 785 . 1 1 209 209 LEU H H 1 9.463 0.005 . 1 . . . . 209 LEU HN . 16409 1 786 . 1 1 209 209 LEU C C 13 177.844 0.050 . 1 . . . . 209 LEU CO . 16409 1 787 . 1 1 209 209 LEU CB C 13 39.851 0.050 . 1 . . . . 209 LEU CB . 16409 1 788 . 1 1 209 209 LEU N N 15 125.201 0.050 . 1 . . . . 209 LEU N . 16409 1 789 . 1 1 210 210 GLU H H 1 8.548 0.005 . 1 . . . . 210 GLU HN . 16409 1 790 . 1 1 210 210 GLU C C 13 178.818 0.050 . 1 . . . . 210 GLU CO . 16409 1 791 . 1 1 210 210 GLU CB C 13 28.605 0.050 . 1 . . . . 210 GLU CB . 16409 1 792 . 1 1 210 210 GLU N N 15 116.714 0.050 . 1 . . . . 210 GLU N . 16409 1 793 . 1 1 211 211 PHE H H 1 8.183 0.005 . 1 . . . . 211 PHE HN . 16409 1 794 . 1 1 211 211 PHE C C 13 176.810 0.050 . 1 . . . . 211 PHE CO . 16409 1 795 . 1 1 211 211 PHE CB C 13 39.460 0.050 . 1 . . . . 211 PHE CB . 16409 1 796 . 1 1 211 211 PHE N N 15 122.528 0.050 . 1 . . . . 211 PHE N . 16409 1 797 . 1 1 212 212 LEU H H 1 8.370 0.005 . 1 . . . . 212 LEU HN . 16409 1 798 . 1 1 212 212 LEU C C 13 179.074 0.050 . 1 . . . . 212 LEU CO . 16409 1 799 . 1 1 212 212 LEU CB C 13 39.913 0.050 . 1 . . . . 212 LEU CB . 16409 1 800 . 1 1 212 212 LEU N N 15 119.822 0.050 . 1 . . . . 212 LEU N . 16409 1 801 . 1 1 213 213 LYS H H 1 8.363 0.005 . 1 . . . . 213 LYS HN . 16409 1 802 . 1 1 213 213 LYS C C 13 178.106 0.050 . 1 . . . . 213 LYS CO . 16409 1 803 . 1 1 213 213 LYS CB C 13 31.997 0.050 . 1 . . . . 213 LYS CB . 16409 1 804 . 1 1 213 213 LYS N N 15 116.339 0.050 . 1 . . . . 213 LYS N . 16409 1 805 . 1 1 214 214 GLU H H 1 7.788 0.005 . 1 . . . . 214 GLU HN . 16409 1 806 . 1 1 214 214 GLU C C 13 179.578 0.050 . 1 . . . . 214 GLU CO . 16409 1 807 . 1 1 214 214 GLU CB C 13 28.721 0.050 . 1 . . . . 214 GLU CB . 16409 1 808 . 1 1 214 214 GLU N N 15 120.638 0.050 . 1 . . . . 214 GLU N . 16409 1 809 . 1 1 215 215 VAL H H 1 8.231 0.005 . 1 . . . . 215 VAL HN . 16409 1 810 . 1 1 215 215 VAL C C 13 178.442 0.050 . 1 . . . . 215 VAL CO . 16409 1 811 . 1 1 215 215 VAL CB C 13 30.715 0.050 . 1 . . . . 215 VAL CB . 16409 1 812 . 1 1 215 215 VAL N N 15 120.513 0.050 . 1 . . . . 215 VAL N . 16409 1 813 . 1 1 216 216 TRP H H 1 8.437 0.005 . 1 . . . . 216 TRP HN . 16409 1 814 . 1 1 216 216 TRP C C 13 178.649 0.050 . 1 . . . . 216 TRP CO . 16409 1 815 . 1 1 216 216 TRP CB C 13 29.258 0.050 . 1 . . . . 216 TRP CB . 16409 1 816 . 1 1 216 216 TRP N N 15 120.735 0.050 . 1 . . . . 216 TRP N . 16409 1 817 . 1 1 217 217 LEU H H 1 8.193 0.005 . 1 . . . . 217 LEU HN . 16409 1 818 . 1 1 217 217 LEU C C 13 179.881 0.050 . 1 . . . . 217 LEU CO . 16409 1 819 . 1 1 217 217 LEU CB C 13 40.966 0.050 . 1 . . . . 217 LEU CB . 16409 1 820 . 1 1 217 217 LEU N N 15 117.219 0.050 . 1 . . . . 217 LEU N . 16409 1 821 . 1 1 218 218 GLN H H 1 7.822 0.005 . 1 . . . . 218 GLN HN . 16409 1 822 . 1 1 218 218 GLN C C 13 177.709 0.050 . 1 . . . . 218 GLN CO . 16409 1 823 . 1 1 218 218 GLN CB C 13 27.960 0.050 . 1 . . . . 218 GLN CB . 16409 1 824 . 1 1 218 218 GLN N N 15 118.272 0.050 . 1 . . . . 218 GLN N . 16409 1 825 . 1 1 219 219 LYS H H 1 7.517 0.005 . 1 . . . . 219 LYS HN . 16409 1 826 . 1 1 219 219 LYS C C 13 176.622 0.050 . 1 . . . . 219 LYS CO . 16409 1 827 . 1 1 219 219 LYS CB C 13 31.403 0.050 . 1 . . . . 219 LYS CB . 16409 1 828 . 1 1 219 219 LYS N N 15 118.081 0.050 . 1 . . . . 219 LYS N . 16409 1 829 . 1 1 220 220 GLN H H 1 7.627 0.005 . 1 . . . . 220 GLN HN . 16409 1 830 . 1 1 220 220 GLN C C 13 175.124 0.050 . 1 . . . . 220 GLN CO . 16409 1 831 . 1 1 220 220 GLN CB C 13 27.843 0.050 . 1 . . . . 220 GLN CB . 16409 1 832 . 1 1 220 220 GLN N N 15 119.956 0.050 . 1 . . . . 220 GLN N . 16409 1 833 . 1 1 221 221 LYS H H 1 7.545 0.005 . 1 . . . . 221 LYS HN . 16409 1 834 . 1 1 221 221 LYS C C 13 181.484 0.050 . 1 . . . . 221 LYS CO . 16409 1 835 . 1 1 221 221 LYS N N 15 127.536 0.050 . 1 . . . . 221 LYS N . 16409 1 836 . 3 3 1 1 MGF FA F 19 -149.0 0.050 . 1 . . . . . MGF FA . 16409 1 837 . 3 3 1 1 MGF FB F 19 -153.5 0.050 . 1 . . . . . MGF FB . 16409 1 838 . 3 3 1 1 MGF FC F 19 -172.1 0.050 . 1 . . . . . MGF FC . 16409 1 stop_ save_