data_17852 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17852 _Entry.Title ; Backbone 1H, 15N, 13C assignments for beta phosphoglucomutase in a ternary complex with glucose-6-phosphate and BeF3- ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-08-10 _Entry.Accession_date 2011-08-10 _Entry.Last_release_date 2012-06-01 _Entry.Original_release_date 2012-06-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Nicola Baxter . J. . 17852 2 Joanna Griffin . L. . 17852 3 Jonathan Waltho . P. . 17852 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17852 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 634 17852 '15N chemical shifts' 200 17852 '19F chemical shifts' 2 17852 '1H chemical shifts' 200 17852 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 . . 2012-06-01 2011-08-10 original author . 17852 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17851 'Backbone 1H, 15N, 13C assignments for beta phosphoglucomutase in a binary complex with BeF3-' 17852 BMRB 7234 'Backbone 1H, 15N, 13C assignments for beta phosphoglucomutase in a ternary complex with glucose-6-phosphate and MgF3-' 17852 PDB 2wf5 'Structure of beta-phosphoglucomutase inhibited with glucose-6-phosphate and trifluoromagnesate' 17852 PDB 2wf8 'Structure of beta-phosphoglucomutase inhibited with glucose-6-phosphate, glucose-1-phosphate and beryllium trifluoride' 17852 PDB 2wf9 'Structure of beta-phosphoglucomutase inhibited with glucose-6-phosphate and beryllium trifluoride, crystal form 2' 17852 PDB 2wfa 'Structure of beta-phosphoglucomutase inhibited with beryllium trifluoride, in an open conformation' 17852 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17852 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22505741 _Citation.Full_citation . _Citation.Title 'Near attack conformers dominate beta-phosphoglucomutase complexes where geometry and charge distribution reflect those of substrate' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 109 _Citation.Journal_issue 18 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 6910 _Citation.Page_last 6915 _Citation.Year 2012 _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 Joanna Griffin . L. . 17852 1 2 Matthew Bowler . W. . 17852 1 3 Nicola Baxter . J. . 17852 1 4 Katherine Leigh . N. . 17852 1 5 Hugh Dannatt . R.W. . 17852 1 6 Andrea Hounslow . M. . 17852 1 7 'G. Michael' Blackburn . . . 17852 1 8 'Charles Edwin' Webster . . . 17852 1 9 Matthew Cliff . J. . 17852 1 10 Jonathan Waltho . P. . 17852 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'beta phosphoglucomutase' 17852 1 'ground state analogues' 17852 1 'near attack conformers' 17852 1 'phosphoryl transfer' 17852 1 trifluoroberyllate 17852 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17852 _Assembly.ID 1 _Assembly.Name 'beta phosphoglucomutase in a ternary complex with glucose-6-phosphate and trifluoroberyllate' _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 'beta phosphoglucomutase in a ternary complex with glucose-6-phosphate and trifluoroberyllate forming a ground 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 'phosphoglucomutase ground state analogue' 1 $beta_phosphoglucomutase A . yes native no no . enzyme . 17852 1 2 trifluoroberyllate_ion 2 $BEF B . yes native no no . inhibitor . 17852 1 3 magnesium_ion 3 $MG C . no native no no . 'catalytic Mg ion' . 17852 1 4 glucose-6-phosphate 4 $BG6 D . no native no no . substrate . 17852 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2wf8 . . X-ray 1.20 'X-ray structure of NMR solution study' . 17852 1 yes PDB 2wf9 . . X-ray 1.40 'X-ray structure of NMR solution study' . 17852 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_beta_phosphoglucomutase _Entity.Sf_category entity _Entity.Sf_framecode beta_phosphoglucomutase _Entity.Entry_ID 17852 _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 . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 5.4.2.6 _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 2wf8 . . . . . . . . . . . . . . . . 17852 1 2 yes PDB 2wf9 . . . . . . . . . . . . . . . . 17852 1 3 yes PDB 2wfa . . . . . . . . . . . . . . . . 17852 1 4 no BMRB 15467 . beta_phosphoglucomutase . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 17852 1 5 no BMRB 16409 . beta_phosphoglucomutase . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 17852 1 6 no BMRB 17851 . beta_phosphoglucomutase . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 17852 1 7 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 . . . . 17852 1 8 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 . . . . 17852 1 9 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 . . . . 17852 1 10 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 . . . . 17852 1 11 no PDB 1Z4O . "Structure Of Beta-Phosphoglucomutase With Inhibitor Bound Alpha-Galactose 1-Phosphate" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 17852 1 12 no PDB 1ZOL . "Native Beta-Pgm" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 17852 1 13 no PDB 2WF5 . "Structure Of Beta-Phosphoglucomutase Inhibited With Glucose- 6-Phospahte And Trifluoromagnesate" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 17852 1 14 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 . . . . 17852 1 15 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 . . . . 17852 1 16 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 . . . . 17852 1 17 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 . . . . 17852 1 18 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 . . . . 17852 1 19 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 . . . . 17852 1 20 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 . . . . 17852 1 21 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 . . . . 17852 1 22 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 . . . . 17852 1 23 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 . . . . 17852 1 24 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 . . . . 17852 1 25 no DBJ BAL50396 . "beta-phosphoglucomutase [Lactococcus lactis subsp. lactis IO-1]" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 17852 1 26 no DBJ GAM81375 . "predicted phosphatase/phosphohexomutase [Lactococcus lactis subsp. lactis]" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 17852 1 27 no EMBL CAA94734 . "beta-phosphoglucomutase [Lactococcus lactis]" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 17852 1 28 no EMBL CDG03643 . "Beta-phosphoglucomutase [Lactococcus lactis subsp. lactis A12]" . . . . . 100.00 221 99.55 99.55 5.36e-155 . . . . 17852 1 29 no EMBL CDI46177 . "Beta-phosphoglucomutase [Lactococcus lactis subsp. lactis Dephy 1]" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 17852 1 30 no GB AAK04527 . "beta-phosphoglucomutase [Lactococcus lactis subsp. lactis Il1403]" . . . . . 100.00 221 99.10 100.00 1.88e-154 . . . . 17852 1 31 no GB ADA64250 . "Beta-phosphoglucomutase [Lactococcus lactis subsp. lactis KF147]" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 17852 1 32 no GB ADZ63078 . "beta-phosphoglucomutase [Lactococcus lactis subsp. lactis CV56]" . . . . . 100.00 221 99.55 100.00 4.70e-155 . . . . 17852 1 33 no GB AEE43918 . "beta-phosphoglucomutase [synthetic construct]" . . . . . 100.00 221 99.10 100.00 1.88e-154 . . . . 17852 1 34 no GB AGY43735 . "beta-phosphoglucomutase [Lactococcus lactis subsp. lactis KLDS 4.0325]" . . . . . 100.00 221 98.64 100.00 4.14e-154 . . . . 17852 1 35 no REF NP_266585 . "beta-phosphoglucomutase [Lactococcus lactis subsp. lactis Il1403]" . . . . . 100.00 221 99.10 100.00 1.88e-154 . . . . 17852 1 36 no REF WP_003131530 . "beta-phosphoglucomutase [Lactococcus lactis]" . . . . . 100.00 221 99.55 100.00 4.70e-155 . . . . 17852 1 37 no REF WP_010905331 . "beta-phosphoglucomutase [Lactococcus lactis]" . . . . . 100.00 221 99.10 100.00 1.88e-154 . . . . 17852 1 38 no REF WP_012897250 . "beta-phosphoglucomutase [Lactococcus lactis]" . . . . . 100.00 221 100.00 100.00 4.01e-156 . . . . 17852 1 39 no REF WP_021469610 . "beta-phosphoglucomutase [Lactococcus lactis]" . . . . . 100.00 221 99.55 99.55 6.59e-155 . . . . 17852 1 40 no SP P71447 . "RecName: Full=Beta-phosphoglucomutase; Short=Beta-PGM" . . . . . 100.00 221 99.10 100.00 1.88e-154 . . . . 17852 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' 17852 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 . 17852 1 2 . PHE . 17852 1 3 . LYS . 17852 1 4 . ALA . 17852 1 5 . VAL . 17852 1 6 . LEU . 17852 1 7 . PHE . 17852 1 8 . ASP . 17852 1 9 . LEU . 17852 1 10 . ASP . 17852 1 11 . GLY . 17852 1 12 . VAL . 17852 1 13 . ILE . 17852 1 14 . THR . 17852 1 15 . ASP . 17852 1 16 . THR . 17852 1 17 . ALA . 17852 1 18 . GLU . 17852 1 19 . TYR . 17852 1 20 . HIS . 17852 1 21 . PHE . 17852 1 22 . ARG . 17852 1 23 . ALA . 17852 1 24 . TRP . 17852 1 25 . LYS . 17852 1 26 . ALA . 17852 1 27 . LEU . 17852 1 28 . ALA . 17852 1 29 . GLU . 17852 1 30 . GLU . 17852 1 31 . ILE . 17852 1 32 . GLY . 17852 1 33 . ILE . 17852 1 34 . ASN . 17852 1 35 . GLY . 17852 1 36 . VAL . 17852 1 37 . ASP . 17852 1 38 . ARG . 17852 1 39 . GLN . 17852 1 40 . PHE . 17852 1 41 . ASN . 17852 1 42 . GLU . 17852 1 43 . GLN . 17852 1 44 . LEU . 17852 1 45 . LYS . 17852 1 46 . GLY . 17852 1 47 . VAL . 17852 1 48 . SER . 17852 1 49 . ARG . 17852 1 50 . GLU . 17852 1 51 . ASP . 17852 1 52 . SER . 17852 1 53 . LEU . 17852 1 54 . GLN . 17852 1 55 . LYS . 17852 1 56 . ILE . 17852 1 57 . LEU . 17852 1 58 . ASP . 17852 1 59 . LEU . 17852 1 60 . ALA . 17852 1 61 . ASP . 17852 1 62 . LYS . 17852 1 63 . LYS . 17852 1 64 . VAL . 17852 1 65 . SER . 17852 1 66 . ALA . 17852 1 67 . GLU . 17852 1 68 . GLU . 17852 1 69 . PHE . 17852 1 70 . LYS . 17852 1 71 . GLU . 17852 1 72 . LEU . 17852 1 73 . ALA . 17852 1 74 . LYS . 17852 1 75 . ARG . 17852 1 76 . LYS . 17852 1 77 . ASN . 17852 1 78 . ASP . 17852 1 79 . ASN . 17852 1 80 . TYR . 17852 1 81 . VAL . 17852 1 82 . LYS . 17852 1 83 . MET . 17852 1 84 . ILE . 17852 1 85 . GLN . 17852 1 86 . ASP . 17852 1 87 . VAL . 17852 1 88 . SER . 17852 1 89 . PRO . 17852 1 90 . ALA . 17852 1 91 . ASP . 17852 1 92 . VAL . 17852 1 93 . TYR . 17852 1 94 . PRO . 17852 1 95 . GLY . 17852 1 96 . ILE . 17852 1 97 . LEU . 17852 1 98 . GLN . 17852 1 99 . LEU . 17852 1 100 . LEU . 17852 1 101 . LYS . 17852 1 102 . ASP . 17852 1 103 . LEU . 17852 1 104 . ARG . 17852 1 105 . SER . 17852 1 106 . ASN . 17852 1 107 . LYS . 17852 1 108 . ILE . 17852 1 109 . LYS . 17852 1 110 . ILE . 17852 1 111 . ALA . 17852 1 112 . LEU . 17852 1 113 . ALA . 17852 1 114 . SER . 17852 1 115 . ALA . 17852 1 116 . SER . 17852 1 117 . LYS . 17852 1 118 . ASN . 17852 1 119 . GLY . 17852 1 120 . PRO . 17852 1 121 . PHE . 17852 1 122 . LEU . 17852 1 123 . LEU . 17852 1 124 . GLU . 17852 1 125 . ARG . 17852 1 126 . MET . 17852 1 127 . ASN . 17852 1 128 . LEU . 17852 1 129 . THR . 17852 1 130 . GLY . 17852 1 131 . TYR . 17852 1 132 . PHE . 17852 1 133 . ASP . 17852 1 134 . ALA . 17852 1 135 . ILE . 17852 1 136 . ALA . 17852 1 137 . ASP . 17852 1 138 . PRO . 17852 1 139 . ALA . 17852 1 140 . GLU . 17852 1 141 . VAL . 17852 1 142 . ALA . 17852 1 143 . ALA . 17852 1 144 . SER . 17852 1 145 . LYS . 17852 1 146 . PRO . 17852 1 147 . ALA . 17852 1 148 . PRO . 17852 1 149 . ASP . 17852 1 150 . ILE . 17852 1 151 . PHE . 17852 1 152 . ILE . 17852 1 153 . ALA . 17852 1 154 . ALA . 17852 1 155 . ALA . 17852 1 156 . HIS . 17852 1 157 . ALA . 17852 1 158 . VAL . 17852 1 159 . GLY . 17852 1 160 . VAL . 17852 1 161 . ALA . 17852 1 162 . PRO . 17852 1 163 . SER . 17852 1 164 . GLU . 17852 1 165 . SER . 17852 1 166 . ILE . 17852 1 167 . GLY . 17852 1 168 . LEU . 17852 1 169 . GLU . 17852 1 170 . ASP . 17852 1 171 . SER . 17852 1 172 . GLN . 17852 1 173 . ALA . 17852 1 174 . GLY . 17852 1 175 . ILE . 17852 1 176 . GLN . 17852 1 177 . ALA . 17852 1 178 . ILE . 17852 1 179 . LYS . 17852 1 180 . ASP . 17852 1 181 . SER . 17852 1 182 . GLY . 17852 1 183 . ALA . 17852 1 184 . LEU . 17852 1 185 . PRO . 17852 1 186 . ILE . 17852 1 187 . GLY . 17852 1 188 . VAL . 17852 1 189 . GLY . 17852 1 190 . ARG . 17852 1 191 . PRO . 17852 1 192 . GLU . 17852 1 193 . ASP . 17852 1 194 . LEU . 17852 1 195 . GLY . 17852 1 196 . ASP . 17852 1 197 . ASP . 17852 1 198 . ILE . 17852 1 199 . VAL . 17852 1 200 . ILE . 17852 1 201 . VAL . 17852 1 202 . PRO . 17852 1 203 . ASP . 17852 1 204 . THR . 17852 1 205 . SER . 17852 1 206 . HIS . 17852 1 207 . TYR . 17852 1 208 . THR . 17852 1 209 . LEU . 17852 1 210 . GLU . 17852 1 211 . PHE . 17852 1 212 . LEU . 17852 1 213 . LYS . 17852 1 214 . GLU . 17852 1 215 . VAL . 17852 1 216 . TRP . 17852 1 217 . LEU . 17852 1 218 . GLN . 17852 1 219 . LYS . 17852 1 220 . GLN . 17852 1 221 . LYS . 17852 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 17852 1 . PHE 2 2 17852 1 . LYS 3 3 17852 1 . ALA 4 4 17852 1 . VAL 5 5 17852 1 . LEU 6 6 17852 1 . PHE 7 7 17852 1 . ASP 8 8 17852 1 . LEU 9 9 17852 1 . ASP 10 10 17852 1 . GLY 11 11 17852 1 . VAL 12 12 17852 1 . ILE 13 13 17852 1 . THR 14 14 17852 1 . ASP 15 15 17852 1 . THR 16 16 17852 1 . ALA 17 17 17852 1 . GLU 18 18 17852 1 . TYR 19 19 17852 1 . HIS 20 20 17852 1 . PHE 21 21 17852 1 . ARG 22 22 17852 1 . ALA 23 23 17852 1 . TRP 24 24 17852 1 . LYS 25 25 17852 1 . ALA 26 26 17852 1 . LEU 27 27 17852 1 . ALA 28 28 17852 1 . GLU 29 29 17852 1 . GLU 30 30 17852 1 . ILE 31 31 17852 1 . GLY 32 32 17852 1 . ILE 33 33 17852 1 . ASN 34 34 17852 1 . GLY 35 35 17852 1 . VAL 36 36 17852 1 . ASP 37 37 17852 1 . ARG 38 38 17852 1 . GLN 39 39 17852 1 . PHE 40 40 17852 1 . ASN 41 41 17852 1 . GLU 42 42 17852 1 . GLN 43 43 17852 1 . LEU 44 44 17852 1 . LYS 45 45 17852 1 . GLY 46 46 17852 1 . VAL 47 47 17852 1 . SER 48 48 17852 1 . ARG 49 49 17852 1 . GLU 50 50 17852 1 . ASP 51 51 17852 1 . SER 52 52 17852 1 . LEU 53 53 17852 1 . GLN 54 54 17852 1 . LYS 55 55 17852 1 . ILE 56 56 17852 1 . LEU 57 57 17852 1 . ASP 58 58 17852 1 . LEU 59 59 17852 1 . ALA 60 60 17852 1 . ASP 61 61 17852 1 . LYS 62 62 17852 1 . LYS 63 63 17852 1 . VAL 64 64 17852 1 . SER 65 65 17852 1 . ALA 66 66 17852 1 . GLU 67 67 17852 1 . GLU 68 68 17852 1 . PHE 69 69 17852 1 . LYS 70 70 17852 1 . GLU 71 71 17852 1 . LEU 72 72 17852 1 . ALA 73 73 17852 1 . LYS 74 74 17852 1 . ARG 75 75 17852 1 . LYS 76 76 17852 1 . ASN 77 77 17852 1 . ASP 78 78 17852 1 . ASN 79 79 17852 1 . TYR 80 80 17852 1 . VAL 81 81 17852 1 . LYS 82 82 17852 1 . MET 83 83 17852 1 . ILE 84 84 17852 1 . GLN 85 85 17852 1 . ASP 86 86 17852 1 . VAL 87 87 17852 1 . SER 88 88 17852 1 . PRO 89 89 17852 1 . ALA 90 90 17852 1 . ASP 91 91 17852 1 . VAL 92 92 17852 1 . TYR 93 93 17852 1 . PRO 94 94 17852 1 . GLY 95 95 17852 1 . ILE 96 96 17852 1 . LEU 97 97 17852 1 . GLN 98 98 17852 1 . LEU 99 99 17852 1 . LEU 100 100 17852 1 . LYS 101 101 17852 1 . ASP 102 102 17852 1 . LEU 103 103 17852 1 . ARG 104 104 17852 1 . SER 105 105 17852 1 . ASN 106 106 17852 1 . LYS 107 107 17852 1 . ILE 108 108 17852 1 . LYS 109 109 17852 1 . ILE 110 110 17852 1 . ALA 111 111 17852 1 . LEU 112 112 17852 1 . ALA 113 113 17852 1 . SER 114 114 17852 1 . ALA 115 115 17852 1 . SER 116 116 17852 1 . LYS 117 117 17852 1 . ASN 118 118 17852 1 . GLY 119 119 17852 1 . PRO 120 120 17852 1 . PHE 121 121 17852 1 . LEU 122 122 17852 1 . LEU 123 123 17852 1 . GLU 124 124 17852 1 . ARG 125 125 17852 1 . MET 126 126 17852 1 . ASN 127 127 17852 1 . LEU 128 128 17852 1 . THR 129 129 17852 1 . GLY 130 130 17852 1 . TYR 131 131 17852 1 . PHE 132 132 17852 1 . ASP 133 133 17852 1 . ALA 134 134 17852 1 . ILE 135 135 17852 1 . ALA 136 136 17852 1 . ASP 137 137 17852 1 . PRO 138 138 17852 1 . ALA 139 139 17852 1 . GLU 140 140 17852 1 . VAL 141 141 17852 1 . ALA 142 142 17852 1 . ALA 143 143 17852 1 . SER 144 144 17852 1 . LYS 145 145 17852 1 . PRO 146 146 17852 1 . ALA 147 147 17852 1 . PRO 148 148 17852 1 . ASP 149 149 17852 1 . ILE 150 150 17852 1 . PHE 151 151 17852 1 . ILE 152 152 17852 1 . ALA 153 153 17852 1 . ALA 154 154 17852 1 . ALA 155 155 17852 1 . HIS 156 156 17852 1 . ALA 157 157 17852 1 . VAL 158 158 17852 1 . GLY 159 159 17852 1 . VAL 160 160 17852 1 . ALA 161 161 17852 1 . PRO 162 162 17852 1 . SER 163 163 17852 1 . GLU 164 164 17852 1 . SER 165 165 17852 1 . ILE 166 166 17852 1 . GLY 167 167 17852 1 . LEU 168 168 17852 1 . GLU 169 169 17852 1 . ASP 170 170 17852 1 . SER 171 171 17852 1 . GLN 172 172 17852 1 . ALA 173 173 17852 1 . GLY 174 174 17852 1 . ILE 175 175 17852 1 . GLN 176 176 17852 1 . ALA 177 177 17852 1 . ILE 178 178 17852 1 . LYS 179 179 17852 1 . ASP 180 180 17852 1 . SER 181 181 17852 1 . GLY 182 182 17852 1 . ALA 183 183 17852 1 . LEU 184 184 17852 1 . PRO 185 185 17852 1 . ILE 186 186 17852 1 . GLY 187 187 17852 1 . VAL 188 188 17852 1 . GLY 189 189 17852 1 . ARG 190 190 17852 1 . PRO 191 191 17852 1 . GLU 192 192 17852 1 . ASP 193 193 17852 1 . LEU 194 194 17852 1 . GLY 195 195 17852 1 . ASP 196 196 17852 1 . ASP 197 197 17852 1 . ILE 198 198 17852 1 . VAL 199 199 17852 1 . ILE 200 200 17852 1 . VAL 201 201 17852 1 . PRO 202 202 17852 1 . ASP 203 203 17852 1 . THR 204 204 17852 1 . SER 205 205 17852 1 . HIS 206 206 17852 1 . TYR 207 207 17852 1 . THR 208 208 17852 1 . LEU 209 209 17852 1 . GLU 210 210 17852 1 . PHE 211 211 17852 1 . LEU 212 212 17852 1 . LYS 213 213 17852 1 . GLU 214 214 17852 1 . VAL 215 215 17852 1 . TRP 216 216 17852 1 . LEU 217 217 17852 1 . GLN 218 218 17852 1 . LYS 219 219 17852 1 . GLN 220 220 17852 1 . LYS 221 221 17852 1 stop_ save_ save_BEF _Entity.Sf_category entity _Entity.Sf_framecode BEF _Entity.Entry_ID 17852 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name BEF _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID BEF _Entity.Nonpolymer_comp_label $chem_comp_BEF _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 . BEF . 17852 2 stop_ save_ save_MG _Entity.Sf_category entity _Entity.Sf_framecode MG _Entity.Entry_ID 17852 _Entity.ID 3 _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 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 . MG . 17852 3 stop_ save_ save_BG6 _Entity.Sf_category entity _Entity.Sf_framecode BG6 _Entity.Entry_ID 17852 _Entity.ID 4 _Entity.BMRB_code . _Entity.Name BG6 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID BG6 _Entity.Nonpolymer_comp_label $chem_comp_BG6 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 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 . BG6 . 17852 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 17852 _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 . . . . . . . . . . . . . . . . . . . . . 17852 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 17852 _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(+) . . . . . . 17852 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BEF _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BEF _Chem_comp.Entry_ID 17852 _Chem_comp.ID BEF _Chem_comp.Provenance . _Chem_comp.Name 'BERYLLIUM TRIFLUORIDE ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code BEF _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 BEF _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 'Be F3' _Chem_comp.Formula_weight 66.007 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1LVK _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Aug 12 09:31:29 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 [Be-](F)(F)F SMILES 'OpenEye OEToolkits' 1.5.0 17852 BEF [Be-](F)(F)F SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17852 BEF F[Be-](F)F SMILES ACDLabs 10.04 17852 BEF F[Be-](F)F SMILES CACTVS 3.341 17852 BEF F[Be-](F)F SMILES_CANONICAL CACTVS 3.341 17852 BEF InChI=1S/Be.3FH/h;3*1H/q+2;;;/p-3 InChI InChI 1.03 17852 BEF OGIAHMCCNXDTIE-UHFFFAOYSA-K InChIKey InChI 1.03 17852 BEF stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID trifluoroberyllate(1-) 'SYSTEMATIC NAME' ACDLabs 10.04 17852 BEF trifluoroberyllium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17852 BEF stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID BE . BE . . BE . . N -1 . . . . no no . . . . 32.595 . 58.188 . 22.992 . . . . 1 . 17852 BEF F1 . F1 . . F . . N 0 . . . . no no . . . . 31.324 . 57.364 . 23.232 . . . . 2 . 17852 BEF F2 . F2 . . F . . N 0 . . . . no no . . . . 33.110 . 58.885 . 24.291 . . . . 3 . 17852 BEF F3 . F3 . . F . . N 0 . . . . no no . . . . 32.321 . 59.297 . 21.951 . . . . 4 . 17852 BEF stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING BE F1 no N 1 . 17852 BEF 2 . SING BE F2 no N 2 . 17852 BEF 3 . SING BE F3 no N 3 . 17852 BEF stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 17852 _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 Fri Aug 12 09:43:08 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 17852 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 17852 MG [Mg++] SMILES CACTVS 3.341 17852 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 17852 MG [Mg+2] SMILES ACDLabs 10.04 17852 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 17852 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17852 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 17852 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17852 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 . 17852 MG stop_ save_ save_chem_comp_BG6 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BG6 _Chem_comp.Entry_ID 17852 _Chem_comp.ID BG6 _Chem_comp.Provenance . _Chem_comp.Name BETA-D-GLUCOSE-6-PHOSPHATE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code BG6 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-08-29 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code BG6 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H13 O9 P' _Chem_comp.Formula_weight 260.136 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1E77 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Aug 12 09:45:10 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 17852 BG6 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17852 BG6 InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 InChI InChI 1.03 17852 BG6 NBSCHQHZLSJFNQ-VFUOTHLCSA-N InChIKey InChI 1.03 17852 BG6 O[C@@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O SMILES_CANONICAL CACTVS 3.341 17852 BG6 O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 17852 BG6 O=P(O)(O)OCC1OC(O)C(O)C(O)C1O SMILES ACDLabs 10.04 17852 BG6 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17852 BG6 6-O-phosphono-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 17852 BG6 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . R 0 . . . . no no . . . . 78.679 . -5.533 . 27.541 . 1.427 0.289 -2.105 1 . 17852 BG6 C2 . C2 . . C . . R 0 . . . . no no . . . . 77.987 . -5.693 . 28.903 . 0.465 -0.244 -3.169 2 . 17852 BG6 O1 . O1 . . O . . N 0 . . . . no yes . . . . 79.116 . -4.226 . 27.401 . 2.763 -0.096 -2.437 3 . 17852 BG6 O5 . O5 . . O . . N 0 . . . . no no . . . . 77.755 . -5.791 . 26.470 . 1.082 -0.248 -0.830 4 . 17852 BG6 C3 . C3 . . C . . S 0 . . . . no no . . . . 77.349 . -7.078 . 29.027 . -0.959 0.204 -2.823 5 . 17852 BG6 O2 . O2 . . O . . N 0 . . . . no no . . . . 78.925 . -5.490 . 29.949 . 0.832 0.274 -4.449 6 . 17852 BG6 C4 . C4 . . C . . S 0 . . . . no no . . . . 76.402 . -7.294 . 27.844 . -1.272 -0.227 -1.386 7 . 17852 BG6 O3 . O3 . . O . . N 0 . . . . no no . . . . 76.633 . -7.175 . 30.254 . -1.888 -0.406 -3.720 8 . 17852 BG6 C5 . C5 . . C . . R 0 . . . . no no . . . . 77.167 . -7.111 . 26.530 . -0.178 0.303 -0.456 9 . 17852 BG6 O4 . O4 . . O . . N 0 . . . . no no . . . . 75.842 . -8.599 . 27.894 . -2.537 0.306 -0.990 10 . 17852 BG6 C6 . C6 . . C . . N 0 . . . . no no . . . . 76.281 . -7.266 . 25.305 . -0.501 -0.094 0.984 11 . 17852 BG6 O6 . O6 . . O . . N 0 . . . . no no . . . . 77.024 . -6.917 . 24.121 . 0.515 0.406 1.855 12 . 17852 BG6 P . P . . P . . N 0 . . . . no no . . . . 77.218 . -7.950 . 22.891 . 0.114 -0.047 3.347 13 . 17852 BG6 O1P . O1P . . O . . N 0 . . . . no no . . . . 77.239 . -9.292 . 23.524 . 1.222 0.486 4.386 14 . 17852 BG6 O2P . O2P . . O . . N 0 . . . . no no . . . . 78.494 . -7.421 . 22.350 . -1.321 0.573 3.729 15 . 17852 BG6 O3P . O3P . . O . . N 0 . . . . no no . . . . 76.056 . -7.676 . 22.025 . 0.046 -1.524 3.413 16 . 17852 BG6 HC1 . HC1 . . H . . N 0 . . . . no no . . . . 79.528 . -6.253 . 27.496 . 1.362 1.376 -2.070 17 . 17852 BG6 HC2 . HC2 . . H . . N 0 . . . . no no . . . . 77.179 . -4.927 . 28.983 . 0.509 -1.333 -3.190 18 . 17852 BG6 HO1 . HO1 . . H . . N 0 . . . . no no . . . . 79.544 . -4.127 . 26.558 . 3.337 0.260 -1.745 19 . 17852 BG6 HC3 . HC3 . . H . . N 0 . . . . no no . . . . 78.142 . -7.861 . 29.018 . -1.032 1.288 -2.904 20 . 17852 BG6 HO2 . HO2 . . H . . N 0 . . . . no no . . . . 78.497 . -5.589 . 30.791 . 1.732 -0.030 -4.626 21 . 17852 BG6 HC4 . HC4 . . H . . N 0 . . . . no no . . . . 75.577 . -6.545 . 27.900 . -1.302 -1.315 -1.330 22 . 17852 BG6 HO3 . HO3 . . H . . N 0 . . . . no no . . . . 76.236 . -8.035 . 30.331 . -1.655 -0.108 -4.610 23 . 17852 BG6 HC5 . HC5 . . H . . N 0 . . . . no no . . . . 77.946 . -7.908 . 26.517 . -0.135 1.390 -0.531 24 . 17852 BG6 HO4 . HO4 . . H . . N 0 . . . . no no . . . . 75.254 . -8.733 . 27.159 . -3.196 -0.052 -1.600 25 . 17852 BG6 HC61 . HC61 . . H . . N 0 . . . . no no . . . . 75.835 . -8.285 . 25.235 . -1.465 0.326 1.271 26 . 17852 BG6 HC62 . HC62 . . H . . N 0 . . . . no no . . . . 75.335 . -6.682 . 25.394 . -0.542 -1.181 1.061 27 . 17852 BG6 H1O1 . H1O1 . . H . . N 0 . . . . no no . . . . 77.352 . -9.898 . 22.801 . 0.944 0.193 5.265 28 . 17852 BG6 H2O2 . H2O2 . . H . . N 0 . . . . no no . . . . 78.607 . -8.027 . 21.627 . -1.234 1.534 3.674 29 . 17852 BG6 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 17852 BG6 2 . SING C1 O1 no N 2 . 17852 BG6 3 . SING C1 O5 no N 3 . 17852 BG6 4 . SING C1 HC1 no N 4 . 17852 BG6 5 . SING C2 C3 no N 5 . 17852 BG6 6 . SING C2 O2 no N 6 . 17852 BG6 7 . SING C2 HC2 no N 7 . 17852 BG6 8 . SING O1 HO1 no N 8 . 17852 BG6 9 . SING O5 C5 no N 9 . 17852 BG6 10 . SING C3 C4 no N 10 . 17852 BG6 11 . SING C3 O3 no N 11 . 17852 BG6 12 . SING C3 HC3 no N 12 . 17852 BG6 13 . SING O2 HO2 no N 13 . 17852 BG6 14 . SING C4 C5 no N 14 . 17852 BG6 15 . SING C4 O4 no N 15 . 17852 BG6 16 . SING C4 HC4 no N 16 . 17852 BG6 17 . SING O3 HO3 no N 17 . 17852 BG6 18 . SING C5 C6 no N 18 . 17852 BG6 19 . SING C5 HC5 no N 19 . 17852 BG6 20 . SING O4 HO4 no N 20 . 17852 BG6 21 . SING C6 O6 no N 21 . 17852 BG6 22 . SING C6 HC61 no N 22 . 17852 BG6 23 . SING C6 HC62 no N 23 . 17852 BG6 24 . SING O6 P no N 24 . 17852 BG6 25 . SING P O1P no N 25 . 17852 BG6 26 . SING P O2P no N 26 . 17852 BG6 27 . DOUB P O3P no N 27 . 17852 BG6 28 . SING O1P H1O1 no N 28 . 17852 BG6 29 . SING O2P H2O2 no N 29 . 17852 BG6 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17852 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample used for backbone 1H, 15N, 13C assignment of beta phosphoglucomutase in a ternary complex with glucose-6-phosphate and trifluoroberyllate' _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-13C; U-15N; U-2H]' . . 1 $beta_phosphoglucomutase . . 1 . . mM . . . . 17852 1 2 'magnesium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 17852 1 3 'ammonium fluoride' 'natural abundance' . . . . . . 10 . . mM . . . . 17852 1 4 'beryllium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 17852 1 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17852 1 6 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 17852 1 7 'potassium HEPES' 'natural abundance' . . . . . . 50 . . mM . . . . 17852 1 8 glucose-6-phosphate 'natural abundance' . . 4 $BG6 . . 10 . . mM . . . . 17852 1 9 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17852 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17852 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample used for 19F assignment of beta phosphoglucomutase in a ternary complex with glucose-6-phosphate and trifluoroberyllate' _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'beta phosphoglucomutase' 'natural abundance' . . 1 $beta_phosphoglucomutase . . 0.5 . . mM . . . . 17852 2 2 'magnesium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 17852 2 3 'ammonium fluoride' 'natural abundance' . . . . . . 10 . . mM . . . . 17852 2 4 'beryllium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 17852 2 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17852 2 6 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 17852 2 7 'potassium HEPES' 'natural abundance' . . . . . . 50 . . mM . . . . 17852 2 8 glucose-6-phosphate 'natural abundance' . . 4 $BG6 . . 10 . . mM . . . . 17852 2 9 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17852 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 17852 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 70 . mM 17852 1 pH 6.1 . pH 17852 1 pressure 1 . atm 17852 1 temperature 298 . K 17852 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17852 _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' . . 17852 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17852 1 'data analysis' 17852 1 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 17852 _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.' . . 17852 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17852 2 'data analysis' 17852 2 'peak picking' 17852 2 processing 17852 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 17852 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Equipped with a 1H/13C/15N/2H TXI cryoprobe' _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 17852 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Equipped with a 1H/13C/15N/19F QXI 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 17852 _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 'Equipped with a 1H/13C/15N/2H TXI cryoprobe' . . 17852 1 2 spectrometer_2 Bruker Avance . 500 'Equipped with a 1H/13C/15N/19F QXI probe' . . 17852 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 17852 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17852 1 2 '3D TROSY HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17852 1 3 '3D TROSY HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17852 1 4 '3D TROSY HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17852 1 5 '3D TROSY HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17852 1 6 '3D TROSY HN(CA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17852 1 7 '3D TROSY HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17852 1 8 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17852 1 9 '19F 1D' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17852 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 17852 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 17852 1 F 19 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.9409400 . . . . . . . . . 17852 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17852 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17852 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 17852 _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 1 '2D 1H-15N TROSY' . . . 17852 1 2 '3D TROSY HNCA' . . . 17852 1 3 '3D TROSY HN(CO)CA' . . . 17852 1 4 '3D TROSY HN(CA)CO' . . . 17852 1 5 '3D TROSY HNCO' . . . 17852 1 6 '3D TROSY HN(CA)CB' . . . 17852 1 7 '3D TROSY HN(COCA)CB' . . . 17852 1 9 '19F 1D' . . . 17852 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' . . . 17852 1 'TROSY offset' 'amide nitrogens' . . . 17852 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 5.280 0.005 . 1 . . . . 2 PHE HN . 17852 1 2 . 1 1 2 2 PHE C C 13 173.753 0.050 . 1 . . . . 2 PHE CO . 17852 1 3 . 1 1 2 2 PHE CA C 13 56.118 0.050 . 1 . . . . 2 PHE CA . 17852 1 4 . 1 1 2 2 PHE CB C 13 35.924 0.050 . 1 . . . . 2 PHE CB . 17852 1 5 . 1 1 2 2 PHE N N 15 117.268 0.050 . 1 . . . . 2 PHE N . 17852 1 6 . 1 1 3 3 LYS H H 1 8.745 0.005 . 1 . . . . 3 LYS HN . 17852 1 7 . 1 1 3 3 LYS C C 13 176.524 0.050 . 1 . . . . 3 LYS CO . 17852 1 8 . 1 1 3 3 LYS CA C 13 55.566 0.050 . 1 . . . . 3 LYS CA . 17852 1 9 . 1 1 3 3 LYS CB C 13 35.628 0.050 . 1 . . . . 3 LYS CB . 17852 1 10 . 1 1 3 3 LYS N N 15 116.624 0.050 . 1 . . . . 3 LYS N . 17852 1 11 . 1 1 4 4 ALA H H 1 7.636 0.005 . 1 . . . . 4 ALA HN . 17852 1 12 . 1 1 4 4 ALA C C 13 175.333 0.050 . 1 . . . . 4 ALA CO . 17852 1 13 . 1 1 4 4 ALA CA C 13 50.712 0.050 . 1 . . . . 4 ALA CA . 17852 1 14 . 1 1 4 4 ALA CB C 13 22.549 0.050 . 1 . . . . 4 ALA CB . 17852 1 15 . 1 1 4 4 ALA N N 15 121.168 0.050 . 1 . . . . 4 ALA N . 17852 1 16 . 1 1 5 5 VAL H H 1 8.687 0.005 . 1 . . . . 5 VAL HN . 17852 1 17 . 1 1 5 5 VAL C C 13 172.820 0.050 . 1 . . . . 5 VAL CO . 17852 1 18 . 1 1 5 5 VAL CA C 13 61.014 0.050 . 1 . . . . 5 VAL CA . 17852 1 19 . 1 1 5 5 VAL CB C 13 32.815 0.050 . 1 . . . . 5 VAL CB . 17852 1 20 . 1 1 5 5 VAL N N 15 120.024 0.050 . 1 . . . . 5 VAL N . 17852 1 21 . 1 1 6 6 LEU H H 1 9.348 0.005 . 1 . . . . 6 LEU HN . 17852 1 22 . 1 1 6 6 LEU C C 13 175.473 0.050 . 1 . . . . 6 LEU CO . 17852 1 23 . 1 1 6 6 LEU CA C 13 51.474 0.050 . 1 . . . . 6 LEU CA . 17852 1 24 . 1 1 6 6 LEU CB C 13 39.882 0.050 . 1 . . . . 6 LEU CB . 17852 1 25 . 1 1 6 6 LEU N N 15 126.340 0.050 . 1 . . . . 6 LEU N . 17852 1 26 . 1 1 7 7 PHE H H 1 9.639 0.005 . 1 . . . . 7 PHE HN . 17852 1 27 . 1 1 7 7 PHE C C 13 177.399 0.050 . 1 . . . . 7 PHE CO . 17852 1 28 . 1 1 7 7 PHE CA C 13 59.151 0.050 . 1 . . . . 7 PHE CA . 17852 1 29 . 1 1 7 7 PHE CB C 13 40.273 0.050 . 1 . . . . 7 PHE CB . 17852 1 30 . 1 1 7 7 PHE N N 15 123.137 0.050 . 1 . . . . 7 PHE N . 17852 1 31 . 1 1 8 8 ASP H H 1 7.423 0.005 . 1 . . . . 8 ASP HN . 17852 1 32 . 1 1 8 8 ASP C C 13 172.657 0.050 . 1 . . . . 8 ASP CO . 17852 1 33 . 1 1 8 8 ASP CA C 13 53.764 0.050 . 1 . . . . 8 ASP CA . 17852 1 34 . 1 1 8 8 ASP CB C 13 43.285 0.050 . 1 . . . . 8 ASP CB . 17852 1 35 . 1 1 8 8 ASP N N 15 122.006 0.050 . 1 . . . . 8 ASP N . 17852 1 36 . 1 1 9 9 LEU H H 1 7.400 0.005 . 1 . . . . 9 LEU HN . 17852 1 37 . 1 1 9 9 LEU C C 13 178.477 0.050 . 1 . . . . 9 LEU CO . 17852 1 38 . 1 1 9 9 LEU CA C 13 56.105 0.050 . 1 . . . . 9 LEU CA . 17852 1 39 . 1 1 9 9 LEU CB C 13 43.704 0.050 . 1 . . . . 9 LEU CB . 17852 1 40 . 1 1 9 9 LEU N N 15 118.967 0.050 . 1 . . . . 9 LEU N . 17852 1 41 . 1 1 10 10 ASP H H 1 8.736 0.005 . 1 . . . . 10 ASP HN . 17852 1 42 . 1 1 10 10 ASP C C 13 176.637 0.050 . 1 . . . . 10 ASP CO . 17852 1 43 . 1 1 10 10 ASP CA C 13 56.357 0.050 . 1 . . . . 10 ASP CA . 17852 1 44 . 1 1 10 10 ASP CB C 13 39.646 0.050 . 1 . . . . 10 ASP CB . 17852 1 45 . 1 1 10 10 ASP N N 15 124.094 0.050 . 1 . . . . 10 ASP N . 17852 1 46 . 1 1 11 11 GLY C C 13 171.561 0.050 . 1 . . . . 11 GLY CO . 17852 1 47 . 1 1 11 11 GLY CA C 13 45.238 0.050 . 1 . . . . 11 GLY CA . 17852 1 48 . 1 1 12 12 VAL H H 1 7.555 0.005 . 1 . . . . 12 VAL HN . 17852 1 49 . 1 1 12 12 VAL C C 13 172.986 0.050 . 1 . . . . 12 VAL CO . 17852 1 50 . 1 1 12 12 VAL CA C 13 64.266 0.050 . 1 . . . . 12 VAL CA . 17852 1 51 . 1 1 12 12 VAL CB C 13 33.220 0.050 . 1 . . . . 12 VAL CB . 17852 1 52 . 1 1 12 12 VAL N N 15 118.521 0.050 . 1 . . . . 12 VAL N . 17852 1 53 . 1 1 13 13 ILE H H 1 8.368 0.005 . 1 . . . . 13 ILE HN . 17852 1 54 . 1 1 13 13 ILE C C 13 175.310 0.050 . 1 . . . . 13 ILE CO . 17852 1 55 . 1 1 13 13 ILE CA C 13 63.163 0.050 . 1 . . . . 13 ILE CA . 17852 1 56 . 1 1 13 13 ILE CB C 13 38.146 0.050 . 1 . . . . 13 ILE CB . 17852 1 57 . 1 1 13 13 ILE N N 15 115.490 0.050 . 1 . . . . 13 ILE N . 17852 1 58 . 1 1 14 14 THR H H 1 7.227 0.005 . 1 . . . . 14 THR HN . 17852 1 59 . 1 1 14 14 THR C C 13 172.694 0.050 . 1 . . . . 14 THR CO . 17852 1 60 . 1 1 14 14 THR CA C 13 59.298 0.050 . 1 . . . . 14 THR CA . 17852 1 61 . 1 1 14 14 THR CB C 13 67.580 0.050 . 1 . . . . 14 THR CB . 17852 1 62 . 1 1 14 14 THR N N 15 109.946 0.050 . 1 . . . . 14 THR N . 17852 1 63 . 1 1 15 15 ASP H H 1 8.060 0.005 . 1 . . . . 15 ASP HN . 17852 1 64 . 1 1 15 15 ASP C C 13 176.809 0.050 . 1 . . . . 15 ASP CO . 17852 1 65 . 1 1 15 15 ASP CA C 13 53.670 0.050 . 1 . . . . 15 ASP CA . 17852 1 66 . 1 1 15 15 ASP CB C 13 41.010 0.050 . 1 . . . . 15 ASP CB . 17852 1 67 . 1 1 15 15 ASP N N 15 125.227 0.050 . 1 . . . . 15 ASP N . 17852 1 68 . 1 1 18 18 GLU C C 13 178.261 0.050 . 1 . . . . 18 GLU CO . 17852 1 69 . 1 1 18 18 GLU CA C 13 58.331 0.050 . 1 . . . . 18 GLU CA . 17852 1 70 . 1 1 18 18 GLU CB C 13 28.362 0.050 . 1 . . . . 18 GLU CB . 17852 1 71 . 1 1 19 19 TYR H H 1 6.839 0.005 . 1 . . . . 19 TYR HN . 17852 1 72 . 1 1 19 19 TYR C C 13 178.300 0.050 . 1 . . . . 19 TYR CO . 17852 1 73 . 1 1 19 19 TYR CA C 13 59.706 0.050 . 1 . . . . 19 TYR CA . 17852 1 74 . 1 1 19 19 TYR CB C 13 36.751 0.050 . 1 . . . . 19 TYR CB . 17852 1 75 . 1 1 19 19 TYR N N 15 118.412 0.050 . 1 . . . . 19 TYR N . 17852 1 76 . 1 1 20 20 HIS H H 1 8.259 0.005 . 1 . . . . 20 HIS HN . 17852 1 77 . 1 1 20 20 HIS C C 13 177.478 0.050 . 1 . . . . 20 HIS CO . 17852 1 78 . 1 1 20 20 HIS CA C 13 61.337 0.050 . 1 . . . . 20 HIS CA . 17852 1 79 . 1 1 20 20 HIS CB C 13 31.227 0.050 . 1 . . . . 20 HIS CB . 17852 1 80 . 1 1 20 20 HIS N N 15 119.686 0.050 . 1 . . . . 20 HIS N . 17852 1 81 . 1 1 21 21 PHE H H 1 8.076 0.005 . 1 . . . . 21 PHE HN . 17852 1 82 . 1 1 21 21 PHE C C 13 176.647 0.050 . 1 . . . . 21 PHE CO . 17852 1 83 . 1 1 21 21 PHE CA C 13 59.802 0.050 . 1 . . . . 21 PHE CA . 17852 1 84 . 1 1 21 21 PHE CB C 13 37.693 0.050 . 1 . . . . 21 PHE CB . 17852 1 85 . 1 1 21 21 PHE N N 15 118.314 0.050 . 1 . . . . 21 PHE N . 17852 1 86 . 1 1 22 22 ARG H H 1 8.281 0.005 . 1 . . . . 22 ARG HN . 17852 1 87 . 1 1 22 22 ARG C C 13 179.773 0.050 . 1 . . . . 22 ARG CO . 17852 1 88 . 1 1 22 22 ARG CA C 13 59.137 0.050 . 1 . . . . 22 ARG CA . 17852 1 89 . 1 1 22 22 ARG CB C 13 29.843 0.050 . 1 . . . . 22 ARG CB . 17852 1 90 . 1 1 22 22 ARG N N 15 117.554 0.050 . 1 . . . . 22 ARG N . 17852 1 91 . 1 1 23 23 ALA H H 1 8.379 0.005 . 1 . . . . 23 ALA HN . 17852 1 92 . 1 1 23 23 ALA C C 13 180.300 0.050 . 1 . . . . 23 ALA CO . 17852 1 93 . 1 1 23 23 ALA CA C 13 54.636 0.050 . 1 . . . . 23 ALA CA . 17852 1 94 . 1 1 23 23 ALA CB C 13 18.099 0.050 . 1 . . . . 23 ALA CB . 17852 1 95 . 1 1 23 23 ALA N N 15 122.443 0.050 . 1 . . . . 23 ALA N . 17852 1 96 . 1 1 24 24 TRP H H 1 8.951 0.005 . 1 . . . . 24 TRP HN . 17852 1 97 . 1 1 24 24 TRP C C 13 178.628 0.050 . 1 . . . . 24 TRP CO . 17852 1 98 . 1 1 24 24 TRP CA C 13 59.467 0.050 . 1 . . . . 24 TRP CA . 17852 1 99 . 1 1 24 24 TRP CB C 13 29.642 0.050 . 1 . . . . 24 TRP CB . 17852 1 100 . 1 1 24 24 TRP N N 15 121.639 0.050 . 1 . . . . 24 TRP N . 17852 1 101 . 1 1 25 25 LYS H H 1 8.877 0.005 . 1 . . . . 25 LYS HN . 17852 1 102 . 1 1 25 25 LYS C C 13 178.104 0.050 . 1 . . . . 25 LYS CO . 17852 1 103 . 1 1 25 25 LYS CA C 13 59.611 0.050 . 1 . . . . 25 LYS CA . 17852 1 104 . 1 1 25 25 LYS CB C 13 31.685 0.050 . 1 . . . . 25 LYS CB . 17852 1 105 . 1 1 25 25 LYS N N 15 120.826 0.050 . 1 . . . . 25 LYS N . 17852 1 106 . 1 1 26 26 ALA H H 1 7.623 0.005 . 1 . . . . 26 ALA HN . 17852 1 107 . 1 1 26 26 ALA C C 13 180.665 0.050 . 1 . . . . 26 ALA CO . 17852 1 108 . 1 1 26 26 ALA CA C 13 54.234 0.050 . 1 . . . . 26 ALA CA . 17852 1 109 . 1 1 26 26 ALA CB C 13 17.178 0.050 . 1 . . . . 26 ALA CB . 17852 1 110 . 1 1 26 26 ALA N N 15 119.803 0.050 . 1 . . . . 26 ALA N . 17852 1 111 . 1 1 27 27 LEU H H 1 7.516 0.005 . 1 . . . . 27 LEU HN . 17852 1 112 . 1 1 27 27 LEU C C 13 178.494 0.050 . 1 . . . . 27 LEU CO . 17852 1 113 . 1 1 27 27 LEU CA C 13 57.006 0.050 . 1 . . . . 27 LEU CA . 17852 1 114 . 1 1 27 27 LEU CB C 13 41.114 0.050 . 1 . . . . 27 LEU CB . 17852 1 115 . 1 1 27 27 LEU N N 15 120.722 0.050 . 1 . . . . 27 LEU N . 17852 1 116 . 1 1 28 28 ALA H H 1 8.691 0.005 . 1 . . . . 28 ALA HN . 17852 1 117 . 1 1 28 28 ALA C C 13 179.893 0.050 . 1 . . . . 28 ALA CO . 17852 1 118 . 1 1 28 28 ALA CA C 13 55.057 0.050 . 1 . . . . 28 ALA CA . 17852 1 119 . 1 1 28 28 ALA CB C 13 17.475 0.050 . 1 . . . . 28 ALA CB . 17852 1 120 . 1 1 28 28 ALA N N 15 121.065 0.050 . 1 . . . . 28 ALA N . 17852 1 121 . 1 1 29 29 GLU H H 1 8.301 0.005 . 1 . . . . 29 GLU HN . 17852 1 122 . 1 1 29 29 GLU C C 13 180.447 0.050 . 1 . . . . 29 GLU CO . 17852 1 123 . 1 1 29 29 GLU CA C 13 58.764 0.050 . 1 . . . . 29 GLU CA . 17852 1 124 . 1 1 29 29 GLU CB C 13 28.386 0.050 . 1 . . . . 29 GLU CB . 17852 1 125 . 1 1 29 29 GLU N N 15 117.009 0.050 . 1 . . . . 29 GLU N . 17852 1 126 . 1 1 30 30 GLU H H 1 7.833 0.005 . 1 . . . . 30 GLU HN . 17852 1 127 . 1 1 30 30 GLU C C 13 178.859 0.050 . 1 . . . . 30 GLU CO . 17852 1 128 . 1 1 30 30 GLU CA C 13 58.932 0.050 . 1 . . . . 30 GLU CA . 17852 1 129 . 1 1 30 30 GLU CB C 13 28.949 0.050 . 1 . . . . 30 GLU CB . 17852 1 130 . 1 1 30 30 GLU N N 15 121.431 0.050 . 1 . . . . 30 GLU N . 17852 1 131 . 1 1 31 31 ILE H H 1 7.599 0.005 . 1 . . . . 31 ILE HN . 17852 1 132 . 1 1 31 31 ILE C C 13 175.908 0.050 . 1 . . . . 31 ILE CO . 17852 1 133 . 1 1 31 31 ILE CA C 13 60.745 0.050 . 1 . . . . 31 ILE CA . 17852 1 134 . 1 1 31 31 ILE CB C 13 37.009 0.050 . 1 . . . . 31 ILE CB . 17852 1 135 . 1 1 31 31 ILE N N 15 111.626 0.050 . 1 . . . . 31 ILE N . 17852 1 136 . 1 1 32 32 GLY H H 1 7.541 0.005 . 1 . . . . 32 GLY HN . 17852 1 137 . 1 1 32 32 GLY C C 13 174.472 0.050 . 1 . . . . 32 GLY CO . 17852 1 138 . 1 1 32 32 GLY CA C 13 45.980 0.050 . 1 . . . . 32 GLY CA . 17852 1 139 . 1 1 32 32 GLY N N 15 109.746 0.050 . 1 . . . . 32 GLY N . 17852 1 140 . 1 1 33 33 ILE H H 1 8.332 0.005 . 1 . . . . 33 ILE HN . 17852 1 141 . 1 1 33 33 ILE C C 13 175.045 0.050 . 1 . . . . 33 ILE CO . 17852 1 142 . 1 1 33 33 ILE CA C 13 60.931 0.050 . 1 . . . . 33 ILE CA . 17852 1 143 . 1 1 33 33 ILE CB C 13 38.547 0.050 . 1 . . . . 33 ILE CB . 17852 1 144 . 1 1 33 33 ILE N N 15 122.881 0.050 . 1 . . . . 33 ILE N . 17852 1 145 . 1 1 34 34 ASN H H 1 8.504 0.005 . 1 . . . . 34 ASN HN . 17852 1 146 . 1 1 34 34 ASN C C 13 175.169 0.050 . 1 . . . . 34 ASN CO . 17852 1 147 . 1 1 34 34 ASN CA C 13 52.614 0.050 . 1 . . . . 34 ASN CA . 17852 1 148 . 1 1 34 34 ASN CB C 13 39.594 0.050 . 1 . . . . 34 ASN CB . 17852 1 149 . 1 1 34 34 ASN N N 15 126.440 0.050 . 1 . . . . 34 ASN N . 17852 1 150 . 1 1 35 35 GLY H H 1 7.803 0.005 . 1 . . . . 35 GLY HN . 17852 1 151 . 1 1 35 35 GLY C C 13 174.042 0.050 . 1 . . . . 35 GLY CO . 17852 1 152 . 1 1 35 35 GLY CA C 13 44.728 0.050 . 1 . . . . 35 GLY CA . 17852 1 153 . 1 1 35 35 GLY N N 15 107.100 0.050 . 1 . . . . 35 GLY N . 17852 1 154 . 1 1 36 36 VAL H H 1 8.536 0.005 . 1 . . . . 36 VAL HN . 17852 1 155 . 1 1 36 36 VAL C C 13 173.642 0.050 . 1 . . . . 36 VAL CO . 17852 1 156 . 1 1 36 36 VAL CA C 13 62.273 0.050 . 1 . . . . 36 VAL CA . 17852 1 157 . 1 1 36 36 VAL CB C 13 28.091 0.050 . 1 . . . . 36 VAL CB . 17852 1 158 . 1 1 36 36 VAL N N 15 123.049 0.050 . 1 . . . . 36 VAL N . 17852 1 159 . 1 1 37 37 ASP H H 1 7.466 0.005 . 1 . . . . 37 ASP HN . 17852 1 160 . 1 1 37 37 ASP C C 13 176.276 0.050 . 1 . . . . 37 ASP CO . 17852 1 161 . 1 1 37 37 ASP CA C 13 50.923 0.050 . 1 . . . . 37 ASP CA . 17852 1 162 . 1 1 37 37 ASP CB C 13 41.801 0.050 . 1 . . . . 37 ASP CB . 17852 1 163 . 1 1 37 37 ASP N N 15 126.842 0.050 . 1 . . . . 37 ASP N . 17852 1 164 . 1 1 38 38 ARG H H 1 8.369 0.005 . 1 . . . . 38 ARG HN . 17852 1 165 . 1 1 38 38 ARG C C 13 178.679 0.050 . 1 . . . . 38 ARG CO . 17852 1 166 . 1 1 38 38 ARG CA C 13 59.588 0.050 . 1 . . . . 38 ARG CA . 17852 1 167 . 1 1 38 38 ARG CB C 13 28.471 0.050 . 1 . . . . 38 ARG CB . 17852 1 168 . 1 1 38 38 ARG N N 15 119.311 0.050 . 1 . . . . 38 ARG N . 17852 1 169 . 1 1 39 39 GLN H H 1 7.981 0.005 . 1 . . . . 39 GLN HN . 17852 1 170 . 1 1 39 39 GLN C C 13 179.542 0.050 . 1 . . . . 39 GLN CO . 17852 1 171 . 1 1 39 39 GLN CA C 13 58.690 0.050 . 1 . . . . 39 GLN CA . 17852 1 172 . 1 1 39 39 GLN CB C 13 27.374 0.050 . 1 . . . . 39 GLN CB . 17852 1 173 . 1 1 39 39 GLN N N 15 119.926 0.050 . 1 . . . . 39 GLN N . 17852 1 174 . 1 1 40 40 PHE H H 1 8.740 0.005 . 1 . . . . 40 PHE HN . 17852 1 175 . 1 1 40 40 PHE C C 13 177.728 0.050 . 1 . . . . 40 PHE CO . 17852 1 176 . 1 1 40 40 PHE CA C 13 61.376 0.050 . 1 . . . . 40 PHE CA . 17852 1 177 . 1 1 40 40 PHE CB C 13 38.963 0.050 . 1 . . . . 40 PHE CB . 17852 1 178 . 1 1 40 40 PHE N N 15 124.856 0.050 . 1 . . . . 40 PHE N . 17852 1 179 . 1 1 41 41 ASN H H 1 8.477 0.005 . 1 . . . . 41 ASN HN . 17852 1 180 . 1 1 41 41 ASN C C 13 177.321 0.050 . 1 . . . . 41 ASN CO . 17852 1 181 . 1 1 41 41 ASN CA C 13 55.919 0.050 . 1 . . . . 41 ASN CA . 17852 1 182 . 1 1 41 41 ASN CB C 13 39.376 0.050 . 1 . . . . 41 ASN CB . 17852 1 183 . 1 1 41 41 ASN N N 15 115.443 0.050 . 1 . . . . 41 ASN N . 17852 1 184 . 1 1 42 42 GLU H H 1 7.507 0.005 . 1 . . . . 42 GLU HN . 17852 1 185 . 1 1 42 42 GLU C C 13 179.405 0.050 . 1 . . . . 42 GLU CO . 17852 1 186 . 1 1 42 42 GLU CA C 13 58.946 0.050 . 1 . . . . 42 GLU CA . 17852 1 187 . 1 1 42 42 GLU CB C 13 28.562 0.050 . 1 . . . . 42 GLU CB . 17852 1 188 . 1 1 42 42 GLU N N 15 118.808 0.050 . 1 . . . . 42 GLU N . 17852 1 189 . 1 1 43 43 GLN H H 1 7.885 0.005 . 1 . . . . 43 GLN HN . 17852 1 190 . 1 1 43 43 GLN C C 13 175.064 0.050 . 1 . . . . 43 GLN CO . 17852 1 191 . 1 1 43 43 GLN CA C 13 56.229 0.050 . 1 . . . . 43 GLN CA . 17852 1 192 . 1 1 43 43 GLN CB C 13 27.832 0.050 . 1 . . . . 43 GLN CB . 17852 1 193 . 1 1 43 43 GLN N N 15 116.278 0.050 . 1 . . . . 43 GLN N . 17852 1 194 . 1 1 44 44 LEU H H 1 7.195 0.005 . 1 . . . . 44 LEU HN . 17852 1 195 . 1 1 44 44 LEU C C 13 178.915 0.050 . 1 . . . . 44 LEU CO . 17852 1 196 . 1 1 44 44 LEU CA C 13 53.576 0.050 . 1 . . . . 44 LEU CA . 17852 1 197 . 1 1 44 44 LEU CB C 13 40.137 0.050 . 1 . . . . 44 LEU CB . 17852 1 198 . 1 1 44 44 LEU N N 15 116.133 0.050 . 1 . . . . 44 LEU N . 17852 1 199 . 1 1 45 45 LYS H H 1 6.949 0.005 . 1 . . . . 45 LYS HN . 17852 1 200 . 1 1 45 45 LYS C C 13 177.015 0.050 . 1 . . . . 45 LYS CO . 17852 1 201 . 1 1 45 45 LYS CA C 13 58.533 0.050 . 1 . . . . 45 LYS CA . 17852 1 202 . 1 1 45 45 LYS CB C 13 32.351 0.050 . 1 . . . . 45 LYS CB . 17852 1 203 . 1 1 45 45 LYS N N 15 122.638 0.050 . 1 . . . . 45 LYS N . 17852 1 204 . 1 1 46 46 GLY H H 1 8.549 0.005 . 1 . . . . 46 GLY HN . 17852 1 205 . 1 1 46 46 GLY C C 13 171.466 0.050 . 1 . . . . 46 GLY CO . 17852 1 206 . 1 1 46 46 GLY CA C 13 45.652 0.050 . 1 . . . . 46 GLY CA . 17852 1 207 . 1 1 46 46 GLY N N 15 112.905 0.050 . 1 . . . . 46 GLY N . 17852 1 208 . 1 1 48 48 SER C C 13 174.968 0.050 . 1 . . . . 48 SER CO . 17852 1 209 . 1 1 48 48 SER CA C 13 58.304 0.050 . 1 . . . . 48 SER CA . 17852 1 210 . 1 1 48 48 SER CB C 13 65.331 0.050 . 1 . . . . 48 SER CB . 17852 1 211 . 1 1 49 49 ARG H H 1 8.993 0.005 . 1 . . . . 49 ARG HN . 17852 1 212 . 1 1 49 49 ARG C C 13 177.979 0.050 . 1 . . . . 49 ARG CO . 17852 1 213 . 1 1 49 49 ARG CA C 13 59.913 0.050 . 1 . . . . 49 ARG CA . 17852 1 214 . 1 1 49 49 ARG CB C 13 30.794 0.050 . 1 . . . . 49 ARG CB . 17852 1 215 . 1 1 49 49 ARG N N 15 125.957 0.050 . 1 . . . . 49 ARG N . 17852 1 216 . 1 1 50 50 GLU H H 1 8.917 0.005 . 1 . . . . 50 GLU HN . 17852 1 217 . 1 1 50 50 GLU C C 13 178.468 0.050 . 1 . . . . 50 GLU CO . 17852 1 218 . 1 1 50 50 GLU CA C 13 61.075 0.050 . 1 . . . . 50 GLU CA . 17852 1 219 . 1 1 50 50 GLU CB C 13 27.935 0.050 . 1 . . . . 50 GLU CB . 17852 1 220 . 1 1 50 50 GLU N N 15 116.825 0.050 . 1 . . . . 50 GLU N . 17852 1 221 . 1 1 51 51 ASP H H 1 7.882 0.005 . 1 . . . . 51 ASP HN . 17852 1 222 . 1 1 51 51 ASP C C 13 179.305 0.050 . 1 . . . . 51 ASP CO . 17852 1 223 . 1 1 51 51 ASP CA C 13 56.746 0.050 . 1 . . . . 51 ASP CA . 17852 1 224 . 1 1 51 51 ASP CB C 13 39.459 0.050 . 1 . . . . 51 ASP CB . 17852 1 225 . 1 1 51 51 ASP N N 15 120.691 0.050 . 1 . . . . 51 ASP N . 17852 1 226 . 1 1 52 52 SER H H 1 8.540 0.005 . 1 . . . . 52 SER HN . 17852 1 227 . 1 1 52 52 SER C C 13 174.017 0.050 . 1 . . . . 52 SER CO . 17852 1 228 . 1 1 52 52 SER CA C 13 62.236 0.050 . 1 . . . . 52 SER CA . 17852 1 229 . 1 1 52 52 SER CB C 13 63.026 0.050 . 1 . . . . 52 SER CB . 17852 1 230 . 1 1 52 52 SER N N 15 119.567 0.050 . 1 . . . . 52 SER N . 17852 1 231 . 1 1 53 53 LEU H H 1 7.447 0.005 . 1 . . . . 53 LEU HN . 17852 1 232 . 1 1 53 53 LEU C C 13 178.237 0.050 . 1 . . . . 53 LEU CO . 17852 1 233 . 1 1 53 53 LEU CA C 13 56.843 0.050 . 1 . . . . 53 LEU CA . 17852 1 234 . 1 1 53 53 LEU CB C 13 38.791 0.050 . 1 . . . . 53 LEU CB . 17852 1 235 . 1 1 53 53 LEU N N 15 121.592 0.050 . 1 . . . . 53 LEU N . 17852 1 236 . 1 1 54 54 GLN H H 1 8.116 0.005 . 1 . . . . 54 GLN HN . 17852 1 237 . 1 1 54 54 GLN C C 13 177.280 0.050 . 1 . . . . 54 GLN CO . 17852 1 238 . 1 1 54 54 GLN CA C 13 58.215 0.050 . 1 . . . . 54 GLN CA . 17852 1 239 . 1 1 54 54 GLN CB C 13 28.194 0.050 . 1 . . . . 54 GLN CB . 17852 1 240 . 1 1 54 54 GLN N N 15 117.694 0.050 . 1 . . . . 54 GLN N . 17852 1 241 . 1 1 55 55 LYS H H 1 7.599 0.005 . 1 . . . . 55 LYS HN . 17852 1 242 . 1 1 55 55 LYS C C 13 179.719 0.050 . 1 . . . . 55 LYS CO . 17852 1 243 . 1 1 55 55 LYS CA C 13 59.675 0.050 . 1 . . . . 55 LYS CA . 17852 1 244 . 1 1 55 55 LYS CB C 13 31.721 0.050 . 1 . . . . 55 LYS CB . 17852 1 245 . 1 1 55 55 LYS N N 15 118.035 0.050 . 1 . . . . 55 LYS N . 17852 1 246 . 1 1 56 56 ILE H H 1 7.468 0.005 . 1 . . . . 56 ILE HN . 17852 1 247 . 1 1 56 56 ILE C C 13 177.276 0.050 . 1 . . . . 56 ILE CO . 17852 1 248 . 1 1 56 56 ILE CA C 13 65.074 0.050 . 1 . . . . 56 ILE CA . 17852 1 249 . 1 1 56 56 ILE CB C 13 37.465 0.050 . 1 . . . . 56 ILE CB . 17852 1 250 . 1 1 56 56 ILE N N 15 120.836 0.050 . 1 . . . . 56 ILE N . 17852 1 251 . 1 1 57 57 LEU H H 1 8.352 0.005 . 1 . . . . 57 LEU HN . 17852 1 252 . 1 1 57 57 LEU C C 13 180.909 0.050 . 1 . . . . 57 LEU CO . 17852 1 253 . 1 1 57 57 LEU CA C 13 57.746 0.050 . 1 . . . . 57 LEU CA . 17852 1 254 . 1 1 57 57 LEU CB C 13 38.959 0.050 . 1 . . . . 57 LEU CB . 17852 1 255 . 1 1 57 57 LEU N N 15 119.316 0.050 . 1 . . . . 57 LEU N . 17852 1 256 . 1 1 58 58 ASP H H 1 8.639 0.005 . 1 . . . . 58 ASP HN . 17852 1 257 . 1 1 58 58 ASP C C 13 179.358 0.050 . 1 . . . . 58 ASP CO . 17852 1 258 . 1 1 58 58 ASP CA C 13 56.414 0.050 . 1 . . . . 58 ASP CA . 17852 1 259 . 1 1 58 58 ASP CB C 13 39.488 0.050 . 1 . . . . 58 ASP CB . 17852 1 260 . 1 1 58 58 ASP N N 15 119.422 0.050 . 1 . . . . 58 ASP N . 17852 1 261 . 1 1 59 59 LEU H H 1 7.650 0.005 . 1 . . . . 59 LEU HN . 17852 1 262 . 1 1 59 59 LEU C C 13 178.193 0.050 . 1 . . . . 59 LEU CO . 17852 1 263 . 1 1 59 59 LEU CA C 13 57.360 0.050 . 1 . . . . 59 LEU CA . 17852 1 264 . 1 1 59 59 LEU CB C 13 40.785 0.050 . 1 . . . . 59 LEU CB . 17852 1 265 . 1 1 59 59 LEU N N 15 123.279 0.050 . 1 . . . . 59 LEU N . 17852 1 266 . 1 1 60 60 ALA H H 1 7.013 0.005 . 1 . . . . 60 ALA HN . 17852 1 267 . 1 1 60 60 ALA C C 13 176.050 0.050 . 1 . . . . 60 ALA CO . 17852 1 268 . 1 1 60 60 ALA CA C 13 50.188 0.050 . 1 . . . . 60 ALA CA . 17852 1 269 . 1 1 60 60 ALA CB C 13 20.386 0.050 . 1 . . . . 60 ALA CB . 17852 1 270 . 1 1 60 60 ALA N N 15 118.791 0.050 . 1 . . . . 60 ALA N . 17852 1 271 . 1 1 61 61 ASP H H 1 7.854 0.005 . 1 . . . . 61 ASP HN . 17852 1 272 . 1 1 61 61 ASP C C 13 174.653 0.050 . 1 . . . . 61 ASP CO . 17852 1 273 . 1 1 61 61 ASP CA C 13 54.946 0.050 . 1 . . . . 61 ASP CA . 17852 1 274 . 1 1 61 61 ASP CB C 13 39.319 0.050 . 1 . . . . 61 ASP CB . 17852 1 275 . 1 1 61 61 ASP N N 15 120.722 0.050 . 1 . . . . 61 ASP N . 17852 1 276 . 1 1 62 62 LYS H H 1 7.820 0.005 . 1 . . . . 62 LYS HN . 17852 1 277 . 1 1 62 62 LYS C C 13 175.433 0.050 . 1 . . . . 62 LYS CO . 17852 1 278 . 1 1 62 62 LYS CA C 13 55.450 0.050 . 1 . . . . 62 LYS CA . 17852 1 279 . 1 1 62 62 LYS CB C 13 33.187 0.050 . 1 . . . . 62 LYS CB . 17852 1 280 . 1 1 62 62 LYS N N 15 118.686 0.050 . 1 . . . . 62 LYS N . 17852 1 281 . 1 1 63 63 LYS H H 1 8.488 0.005 . 1 . . . . 63 LYS HN . 17852 1 282 . 1 1 63 63 LYS C C 13 176.303 0.050 . 1 . . . . 63 LYS CO . 17852 1 283 . 1 1 63 63 LYS CA C 13 54.316 0.050 . 1 . . . . 63 LYS CA . 17852 1 284 . 1 1 63 63 LYS CB C 13 32.120 0.050 . 1 . . . . 63 LYS CB . 17852 1 285 . 1 1 63 63 LYS N N 15 126.967 0.050 . 1 . . . . 63 LYS N . 17852 1 286 . 1 1 64 64 VAL H H 1 8.391 0.005 . 1 . . . . 64 VAL HN . 17852 1 287 . 1 1 64 64 VAL C C 13 175.784 0.050 . 1 . . . . 64 VAL CO . 17852 1 288 . 1 1 64 64 VAL CA C 13 58.204 0.050 . 1 . . . . 64 VAL CA . 17852 1 289 . 1 1 64 64 VAL CB C 13 34.467 0.050 . 1 . . . . 64 VAL CB . 17852 1 290 . 1 1 64 64 VAL N N 15 116.674 0.050 . 1 . . . . 64 VAL N . 17852 1 291 . 1 1 65 65 SER H H 1 8.984 0.005 . 1 . . . . 65 SER HN . 17852 1 292 . 1 1 65 65 SER C C 13 174.576 0.050 . 1 . . . . 65 SER CO . 17852 1 293 . 1 1 65 65 SER CA C 13 57.066 0.050 . 1 . . . . 65 SER CA . 17852 1 294 . 1 1 65 65 SER CB C 13 64.740 0.050 . 1 . . . . 65 SER CB . 17852 1 295 . 1 1 65 65 SER N N 15 119.590 0.050 . 1 . . . . 65 SER N . 17852 1 296 . 1 1 66 66 ALA H H 1 8.889 0.005 . 1 . . . . 66 ALA HN . 17852 1 297 . 1 1 66 66 ALA C C 13 180.981 0.050 . 1 . . . . 66 ALA CO . 17852 1 298 . 1 1 66 66 ALA CA C 13 55.036 0.050 . 1 . . . . 66 ALA CA . 17852 1 299 . 1 1 66 66 ALA CB C 13 17.224 0.050 . 1 . . . . 66 ALA CB . 17852 1 300 . 1 1 66 66 ALA N N 15 124.265 0.050 . 1 . . . . 66 ALA N . 17852 1 301 . 1 1 67 67 GLU H H 1 8.560 0.005 . 1 . . . . 67 GLU HN . 17852 1 302 . 1 1 67 67 GLU C C 13 179.391 0.050 . 1 . . . . 67 GLU CO . 17852 1 303 . 1 1 67 67 GLU CA C 13 59.387 0.050 . 1 . . . . 67 GLU CA . 17852 1 304 . 1 1 67 67 GLU CB C 13 28.473 0.050 . 1 . . . . 67 GLU CB . 17852 1 305 . 1 1 67 67 GLU N N 15 117.970 0.050 . 1 . . . . 67 GLU N . 17852 1 306 . 1 1 68 68 GLU H H 1 7.871 0.005 . 1 . . . . 68 GLU HN . 17852 1 307 . 1 1 68 68 GLU C C 13 178.517 0.050 . 1 . . . . 68 GLU CO . 17852 1 308 . 1 1 68 68 GLU CA C 13 58.638 0.050 . 1 . . . . 68 GLU CA . 17852 1 309 . 1 1 68 68 GLU CB C 13 29.467 0.050 . 1 . . . . 68 GLU CB . 17852 1 310 . 1 1 68 68 GLU N N 15 122.885 0.050 . 1 . . . . 68 GLU N . 17852 1 311 . 1 1 69 69 PHE H H 1 8.836 0.005 . 1 . . . . 69 PHE HN . 17852 1 312 . 1 1 69 69 PHE C C 13 176.723 0.050 . 1 . . . . 69 PHE CO . 17852 1 313 . 1 1 69 69 PHE CA C 13 61.907 0.050 . 1 . . . . 69 PHE CA . 17852 1 314 . 1 1 69 69 PHE CB C 13 38.922 0.050 . 1 . . . . 69 PHE CB . 17852 1 315 . 1 1 69 69 PHE N N 15 121.611 0.050 . 1 . . . . 69 PHE N . 17852 1 316 . 1 1 70 70 LYS H H 1 7.644 0.005 . 1 . . . . 70 LYS HN . 17852 1 317 . 1 1 70 70 LYS C C 13 179.958 0.050 . 1 . . . . 70 LYS CO . 17852 1 318 . 1 1 70 70 LYS CA C 13 59.065 0.050 . 1 . . . . 70 LYS CA . 17852 1 319 . 1 1 70 70 LYS CB C 13 31.810 0.050 . 1 . . . . 70 LYS CB . 17852 1 320 . 1 1 70 70 LYS N N 15 116.335 0.050 . 1 . . . . 70 LYS N . 17852 1 321 . 1 1 71 71 GLU H H 1 7.764 0.005 . 1 . . . . 71 GLU HN . 17852 1 322 . 1 1 71 71 GLU C C 13 178.904 0.050 . 1 . . . . 71 GLU CO . 17852 1 323 . 1 1 71 71 GLU CA C 13 58.755 0.050 . 1 . . . . 71 GLU CA . 17852 1 324 . 1 1 71 71 GLU CB C 13 28.417 0.050 . 1 . . . . 71 GLU CB . 17852 1 325 . 1 1 71 71 GLU N N 15 121.160 0.050 . 1 . . . . 71 GLU N . 17852 1 326 . 1 1 72 72 LEU H H 1 8.400 0.005 . 1 . . . . 72 LEU HN . 17852 1 327 . 1 1 72 72 LEU C C 13 178.158 0.050 . 1 . . . . 72 LEU CO . 17852 1 328 . 1 1 72 72 LEU CA C 13 57.563 0.050 . 1 . . . . 72 LEU CA . 17852 1 329 . 1 1 72 72 LEU CB C 13 41.666 0.050 . 1 . . . . 72 LEU CB . 17852 1 330 . 1 1 72 72 LEU N N 15 122.013 0.050 . 1 . . . . 72 LEU N . 17852 1 331 . 1 1 73 73 ALA H H 1 7.768 0.005 . 1 . . . . 73 ALA HN . 17852 1 332 . 1 1 73 73 ALA C C 13 179.540 0.050 . 1 . . . . 73 ALA CO . 17852 1 333 . 1 1 73 73 ALA CA C 13 55.050 0.050 . 1 . . . . 73 ALA CA . 17852 1 334 . 1 1 73 73 ALA CB C 13 16.160 0.050 . 1 . . . . 73 ALA CB . 17852 1 335 . 1 1 73 73 ALA N N 15 120.666 0.050 . 1 . . . . 73 ALA N . 17852 1 336 . 1 1 74 74 LYS H H 1 7.665 0.005 . 1 . . . . 74 LYS HN . 17852 1 337 . 1 1 74 74 LYS C C 13 178.273 0.050 . 1 . . . . 74 LYS CO . 17852 1 338 . 1 1 74 74 LYS CA C 13 58.985 0.050 . 1 . . . . 74 LYS CA . 17852 1 339 . 1 1 74 74 LYS CB C 13 31.512 0.050 . 1 . . . . 74 LYS CB . 17852 1 340 . 1 1 74 74 LYS N N 15 118.980 0.050 . 1 . . . . 74 LYS N . 17852 1 341 . 1 1 75 75 ARG H H 1 8.265 0.005 . 1 . . . . 75 ARG HN . 17852 1 342 . 1 1 75 75 ARG C C 13 179.470 0.050 . 1 . . . . 75 ARG CO . 17852 1 343 . 1 1 75 75 ARG CA C 13 59.066 0.050 . 1 . . . . 75 ARG CA . 17852 1 344 . 1 1 75 75 ARG CB C 13 29.495 0.050 . 1 . . . . 75 ARG CB . 17852 1 345 . 1 1 75 75 ARG N N 15 121.299 0.050 . 1 . . . . 75 ARG N . 17852 1 346 . 1 1 76 76 LYS H H 1 7.797 0.005 . 1 . . . . 76 LYS HN . 17852 1 347 . 1 1 76 76 LYS C C 13 179.094 0.050 . 1 . . . . 76 LYS CO . 17852 1 348 . 1 1 76 76 LYS CA C 13 59.376 0.050 . 1 . . . . 76 LYS CA . 17852 1 349 . 1 1 76 76 LYS CB C 13 29.525 0.050 . 1 . . . . 76 LYS CB . 17852 1 350 . 1 1 76 76 LYS N N 15 119.582 0.050 . 1 . . . . 76 LYS N . 17852 1 351 . 1 1 77 77 ASN H H 1 7.968 0.005 . 1 . . . . 77 ASN HN . 17852 1 352 . 1 1 77 77 ASN C C 13 176.069 0.050 . 1 . . . . 77 ASN CO . 17852 1 353 . 1 1 77 77 ASN CA C 13 56.870 0.050 . 1 . . . . 77 ASN CA . 17852 1 354 . 1 1 77 77 ASN CB C 13 37.954 0.050 . 1 . . . . 77 ASN CB . 17852 1 355 . 1 1 77 77 ASN N N 15 118.879 0.050 . 1 . . . . 77 ASN N . 17852 1 356 . 1 1 78 78 ASP H H 1 8.900 0.005 . 1 . . . . 78 ASP HN . 17852 1 357 . 1 1 78 78 ASP C C 13 179.249 0.050 . 1 . . . . 78 ASP CO . 17852 1 358 . 1 1 78 78 ASP CA C 13 56.860 0.050 . 1 . . . . 78 ASP CA . 17852 1 359 . 1 1 78 78 ASP CB C 13 39.177 0.050 . 1 . . . . 78 ASP CB . 17852 1 360 . 1 1 78 78 ASP N N 15 119.717 0.050 . 1 . . . . 78 ASP N . 17852 1 361 . 1 1 79 79 ASN H H 1 7.546 0.005 . 1 . . . . 79 ASN HN . 17852 1 362 . 1 1 79 79 ASN C C 13 176.828 0.050 . 1 . . . . 79 ASN CO . 17852 1 363 . 1 1 79 79 ASN CA C 13 55.005 0.050 . 1 . . . . 79 ASN CA . 17852 1 364 . 1 1 79 79 ASN CB C 13 37.672 0.050 . 1 . . . . 79 ASN CB . 17852 1 365 . 1 1 79 79 ASN N N 15 118.822 0.050 . 1 . . . . 79 ASN N . 17852 1 366 . 1 1 80 80 TYR H H 1 8.495 0.005 . 1 . . . . 80 TYR HN . 17852 1 367 . 1 1 80 80 TYR C C 13 176.429 0.050 . 1 . . . . 80 TYR CO . 17852 1 368 . 1 1 80 80 TYR CA C 13 61.594 0.050 . 1 . . . . 80 TYR CA . 17852 1 369 . 1 1 80 80 TYR CB C 13 38.478 0.050 . 1 . . . . 80 TYR CB . 17852 1 370 . 1 1 80 80 TYR N N 15 122.838 0.050 . 1 . . . . 80 TYR N . 17852 1 371 . 1 1 81 81 VAL H H 1 8.812 0.005 . 1 . . . . 81 VAL HN . 17852 1 372 . 1 1 81 81 VAL C C 13 178.631 0.050 . 1 . . . . 81 VAL CO . 17852 1 373 . 1 1 81 81 VAL CA C 13 65.600 0.050 . 1 . . . . 81 VAL CA . 17852 1 374 . 1 1 81 81 VAL CB C 13 30.533 0.050 . 1 . . . . 81 VAL CB . 17852 1 375 . 1 1 81 81 VAL N N 15 118.344 0.050 . 1 . . . . 81 VAL N . 17852 1 376 . 1 1 82 82 LYS H H 1 7.031 0.005 . 1 . . . . 82 LYS HN . 17852 1 377 . 1 1 82 82 LYS C C 13 179.558 0.050 . 1 . . . . 82 LYS CO . 17852 1 378 . 1 1 82 82 LYS CA C 13 58.770 0.050 . 1 . . . . 82 LYS CA . 17852 1 379 . 1 1 82 82 LYS CB C 13 31.293 0.050 . 1 . . . . 82 LYS CB . 17852 1 380 . 1 1 82 82 LYS N N 15 118.940 0.050 . 1 . . . . 82 LYS N . 17852 1 381 . 1 1 84 84 ILE C C 13 176.578 0.050 . 1 . . . . 84 ILE CO . 17852 1 382 . 1 1 84 84 ILE CA C 13 62.222 0.050 . 1 . . . . 84 ILE CA . 17852 1 383 . 1 1 84 84 ILE CB C 13 36.382 0.050 . 1 . . . . 84 ILE CB . 17852 1 384 . 1 1 85 85 GLN H H 1 6.964 0.005 . 1 . . . . 85 GLN HN . 17852 1 385 . 1 1 85 85 GLN C C 13 176.278 0.050 . 1 . . . . 85 GLN CO . 17852 1 386 . 1 1 85 85 GLN CA C 13 57.691 0.050 . 1 . . . . 85 GLN CA . 17852 1 387 . 1 1 85 85 GLN CB C 13 27.941 0.050 . 1 . . . . 85 GLN CB . 17852 1 388 . 1 1 85 85 GLN N N 15 118.578 0.050 . 1 . . . . 85 GLN N . 17852 1 389 . 1 1 86 86 ASP H H 1 7.534 0.005 . 1 . . . . 86 ASP HN . 17852 1 390 . 1 1 86 86 ASP C C 13 176.742 0.050 . 1 . . . . 86 ASP CO . 17852 1 391 . 1 1 86 86 ASP CA C 13 53.572 0.050 . 1 . . . . 86 ASP CA . 17852 1 392 . 1 1 86 86 ASP CB C 13 40.706 0.050 . 1 . . . . 86 ASP CB . 17852 1 393 . 1 1 86 86 ASP N N 15 114.867 0.050 . 1 . . . . 86 ASP N . 17852 1 394 . 1 1 87 87 VAL H H 1 7.105 0.005 . 1 . . . . 87 VAL HN . 17852 1 395 . 1 1 87 87 VAL C C 13 174.303 0.050 . 1 . . . . 87 VAL CO . 17852 1 396 . 1 1 87 87 VAL CA C 13 63.565 0.050 . 1 . . . . 87 VAL CA . 17852 1 397 . 1 1 87 87 VAL CB C 13 30.418 0.050 . 1 . . . . 87 VAL CB . 17852 1 398 . 1 1 87 87 VAL N N 15 124.121 0.050 . 1 . . . . 87 VAL N . 17852 1 399 . 1 1 88 88 SER H H 1 9.294 0.005 . 1 . . . . 88 SER HN . 17852 1 400 . 1 1 88 88 SER C C 13 181.147 0.050 . 1 . . . . 88 SER CO . 17852 1 401 . 1 1 88 88 SER CA C 13 56.952 0.050 . 1 . . . . 88 SER CA . 17852 1 402 . 1 1 88 88 SER CB C 13 65.488 0.050 . 1 . . . . 88 SER CB . 17852 1 403 . 1 1 88 88 SER N N 15 126.179 0.050 . 1 . . . . 88 SER N . 17852 1 404 . 1 1 89 89 PRO C C 13 177.718 0.050 . 1 . . . . 89 PRO CO . 17852 1 405 . 1 1 89 89 PRO CA C 13 64.936 0.050 . 1 . . . . 89 PRO CA . 17852 1 406 . 1 1 89 89 PRO CB C 13 30.823 0.050 . 1 . . . . 89 PRO CB . 17852 1 407 . 1 1 90 90 ALA H H 1 7.692 0.005 . 1 . . . . 90 ALA HN . 17852 1 408 . 1 1 90 90 ALA C C 13 177.971 0.050 . 1 . . . . 90 ALA CO . 17852 1 409 . 1 1 90 90 ALA CA C 13 53.216 0.050 . 1 . . . . 90 ALA CA . 17852 1 410 . 1 1 90 90 ALA CB C 13 17.640 0.050 . 1 . . . . 90 ALA CB . 17852 1 411 . 1 1 90 90 ALA N N 15 119.499 0.050 . 1 . . . . 90 ALA N . 17852 1 412 . 1 1 91 91 ASP H H 1 8.024 0.005 . 1 . . . . 91 ASP HN . 17852 1 413 . 1 1 91 91 ASP C C 13 177.182 0.050 . 1 . . . . 91 ASP CO . 17852 1 414 . 1 1 91 91 ASP CA C 13 55.029 0.050 . 1 . . . . 91 ASP CA . 17852 1 415 . 1 1 91 91 ASP CB C 13 41.129 0.050 . 1 . . . . 91 ASP CB . 17852 1 416 . 1 1 91 91 ASP N N 15 115.296 0.050 . 1 . . . . 91 ASP N . 17852 1 417 . 1 1 92 92 VAL H H 1 7.145 0.005 . 1 . . . . 92 VAL HN . 17852 1 418 . 1 1 92 92 VAL C C 13 176.722 0.050 . 1 . . . . 92 VAL CO . 17852 1 419 . 1 1 92 92 VAL CA C 13 63.584 0.050 . 1 . . . . 92 VAL CA . 17852 1 420 . 1 1 92 92 VAL CB C 13 31.112 0.050 . 1 . . . . 92 VAL CB . 17852 1 421 . 1 1 92 92 VAL N N 15 124.772 0.050 . 1 . . . . 92 VAL N . 17852 1 422 . 1 1 93 93 TYR H H 1 8.945 0.005 . 1 . . . . 93 TYR HN . 17852 1 423 . 1 1 93 93 TYR C C 13 175.434 0.050 . 1 . . . . 93 TYR CO . 17852 1 424 . 1 1 93 93 TYR CA C 13 54.239 0.050 . 1 . . . . 93 TYR CA . 17852 1 425 . 1 1 93 93 TYR CB C 13 35.381 0.050 . 1 . . . . 93 TYR CB . 17852 1 426 . 1 1 93 93 TYR N N 15 130.939 0.050 . 1 . . . . 93 TYR N . 17852 1 427 . 1 1 94 94 PRO C C 13 177.257 0.050 . 1 . . . . 94 PRO CO . 17852 1 428 . 1 1 94 94 PRO CA C 13 63.291 0.050 . 1 . . . . 94 PRO CA . 17852 1 429 . 1 1 94 94 PRO CB C 13 31.409 0.050 . 1 . . . . 94 PRO CB . 17852 1 430 . 1 1 95 95 GLY H H 1 8.369 0.005 . 1 . . . . 95 GLY HN . 17852 1 431 . 1 1 95 95 GLY C C 13 176.103 0.050 . 1 . . . . 95 GLY CO . 17852 1 432 . 1 1 95 95 GLY CA C 13 45.757 0.050 . 1 . . . . 95 GLY CA . 17852 1 433 . 1 1 95 95 GLY N N 15 111.520 0.050 . 1 . . . . 95 GLY N . 17852 1 434 . 1 1 96 96 ILE H H 1 7.124 0.005 . 1 . . . . 96 ILE HN . 17852 1 435 . 1 1 96 96 ILE C C 13 176.884 0.050 . 1 . . . . 96 ILE CO . 17852 1 436 . 1 1 96 96 ILE CA C 13 61.070 0.050 . 1 . . . . 96 ILE CA . 17852 1 437 . 1 1 96 96 ILE CB C 13 33.820 0.050 . 1 . . . . 96 ILE CB . 17852 1 438 . 1 1 96 96 ILE N N 15 121.571 0.050 . 1 . . . . 96 ILE N . 17852 1 439 . 1 1 97 97 LEU H H 1 8.773 0.005 . 1 . . . . 97 LEU HN . 17852 1 440 . 1 1 97 97 LEU C C 13 178.000 0.050 . 1 . . . . 97 LEU CO . 17852 1 441 . 1 1 97 97 LEU CA C 13 58.106 0.050 . 1 . . . . 97 LEU CA . 17852 1 442 . 1 1 97 97 LEU CB C 13 40.364 0.050 . 1 . . . . 97 LEU CB . 17852 1 443 . 1 1 97 97 LEU N N 15 121.370 0.050 . 1 . . . . 97 LEU N . 17852 1 444 . 1 1 98 98 GLN H H 1 8.662 0.005 . 1 . . . . 98 GLN HN . 17852 1 445 . 1 1 98 98 GLN C C 13 177.372 0.050 . 1 . . . . 98 GLN CO . 17852 1 446 . 1 1 98 98 GLN CA C 13 57.572 0.050 . 1 . . . . 98 GLN CA . 17852 1 447 . 1 1 98 98 GLN CB C 13 27.668 0.050 . 1 . . . . 98 GLN CB . 17852 1 448 . 1 1 98 98 GLN N N 15 117.806 0.050 . 1 . . . . 98 GLN N . 17852 1 449 . 1 1 99 99 LEU H H 1 7.797 0.005 . 1 . . . . 99 LEU HN . 17852 1 450 . 1 1 99 99 LEU C C 13 178.465 0.050 . 1 . . . . 99 LEU CO . 17852 1 451 . 1 1 99 99 LEU CA C 13 57.787 0.050 . 1 . . . . 99 LEU CA . 17852 1 452 . 1 1 99 99 LEU CB C 13 39.931 0.050 . 1 . . . . 99 LEU CB . 17852 1 453 . 1 1 99 99 LEU N N 15 119.806 0.050 . 1 . . . . 99 LEU N . 17852 1 454 . 1 1 100 100 LEU H H 1 8.269 0.005 . 1 . . . . 100 LEU HN . 17852 1 455 . 1 1 100 100 LEU C C 13 179.002 0.050 . 1 . . . . 100 LEU CO . 17852 1 456 . 1 1 100 100 LEU CA C 13 58.026 0.050 . 1 . . . . 100 LEU CA . 17852 1 457 . 1 1 100 100 LEU CB C 13 39.670 0.050 . 1 . . . . 100 LEU CB . 17852 1 458 . 1 1 100 100 LEU N N 15 119.443 0.050 . 1 . . . . 100 LEU N . 17852 1 459 . 1 1 101 101 LYS H H 1 7.912 0.005 . 1 . . . . 101 LYS HN . 17852 1 460 . 1 1 101 101 LYS C C 13 180.242 0.050 . 1 . . . . 101 LYS CO . 17852 1 461 . 1 1 101 101 LYS CA C 13 59.968 0.050 . 1 . . . . 101 LYS CA . 17852 1 462 . 1 1 101 101 LYS CB C 13 32.001 0.050 . 1 . . . . 101 LYS CB . 17852 1 463 . 1 1 101 101 LYS N N 15 117.905 0.050 . 1 . . . . 101 LYS N . 17852 1 464 . 1 1 102 102 ASP H H 1 8.822 0.005 . 1 . . . . 102 ASP HN . 17852 1 465 . 1 1 102 102 ASP C C 13 179.791 0.050 . 1 . . . . 102 ASP CO . 17852 1 466 . 1 1 102 102 ASP CA C 13 57.055 0.050 . 1 . . . . 102 ASP CA . 17852 1 467 . 1 1 102 102 ASP CB C 13 39.602 0.050 . 1 . . . . 102 ASP CB . 17852 1 468 . 1 1 102 102 ASP N N 15 122.867 0.050 . 1 . . . . 102 ASP N . 17852 1 469 . 1 1 103 103 LEU H H 1 9.303 0.005 . 1 . . . . 103 LEU HN . 17852 1 470 . 1 1 103 103 LEU C C 13 179.048 0.050 . 1 . . . . 103 LEU CO . 17852 1 471 . 1 1 103 103 LEU CA C 13 58.219 0.050 . 1 . . . . 103 LEU CA . 17852 1 472 . 1 1 103 103 LEU CB C 13 39.904 0.050 . 1 . . . . 103 LEU CB . 17852 1 473 . 1 1 103 103 LEU N N 15 123.780 0.050 . 1 . . . . 103 LEU N . 17852 1 474 . 1 1 104 104 ARG H H 1 8.237 0.005 . 1 . . . . 104 ARG HN . 17852 1 475 . 1 1 104 104 ARG C C 13 181.850 0.050 . 1 . . . . 104 ARG CO . 17852 1 476 . 1 1 104 104 ARG CA C 13 59.246 0.050 . 1 . . . . 104 ARG CA . 17852 1 477 . 1 1 104 104 ARG CB C 13 28.756 0.050 . 1 . . . . 104 ARG CB . 17852 1 478 . 1 1 104 104 ARG N N 15 120.138 0.050 . 1 . . . . 104 ARG N . 17852 1 479 . 1 1 105 105 SER H H 1 8.693 0.005 . 1 . . . . 105 SER HN . 17852 1 480 . 1 1 105 105 SER C C 13 175.170 0.050 . 1 . . . . 105 SER CO . 17852 1 481 . 1 1 105 105 SER CA C 13 61.154 0.050 . 1 . . . . 105 SER CA . 17852 1 482 . 1 1 105 105 SER CB C 13 62.279 0.050 . 1 . . . . 105 SER CB . 17852 1 483 . 1 1 105 105 SER N N 15 117.407 0.050 . 1 . . . . 105 SER N . 17852 1 484 . 1 1 106 106 ASN H H 1 7.403 0.005 . 1 . . . . 106 ASN HN . 17852 1 485 . 1 1 106 106 ASN C C 13 172.383 0.050 . 1 . . . . 106 ASN CO . 17852 1 486 . 1 1 106 106 ASN CA C 13 53.660 0.050 . 1 . . . . 106 ASN CA . 17852 1 487 . 1 1 106 106 ASN CB C 13 39.454 0.050 . 1 . . . . 106 ASN CB . 17852 1 488 . 1 1 106 106 ASN N N 15 118.312 0.050 . 1 . . . . 106 ASN N . 17852 1 489 . 1 1 107 107 LYS H H 1 7.880 0.005 . 1 . . . . 107 LYS HN . 17852 1 490 . 1 1 107 107 LYS C C 13 175.089 0.050 . 1 . . . . 107 LYS CO . 17852 1 491 . 1 1 107 107 LYS CA C 13 56.852 0.050 . 1 . . . . 107 LYS CA . 17852 1 492 . 1 1 107 107 LYS CB C 13 27.426 0.050 . 1 . . . . 107 LYS CB . 17852 1 493 . 1 1 107 107 LYS N N 15 115.025 0.050 . 1 . . . . 107 LYS N . 17852 1 494 . 1 1 108 108 ILE H H 1 7.952 0.005 . 1 . . . . 108 ILE HN . 17852 1 495 . 1 1 108 108 ILE C C 13 175.743 0.050 . 1 . . . . 108 ILE CO . 17852 1 496 . 1 1 108 108 ILE CA C 13 59.900 0.050 . 1 . . . . 108 ILE CA . 17852 1 497 . 1 1 108 108 ILE CB C 13 37.026 0.050 . 1 . . . . 108 ILE CB . 17852 1 498 . 1 1 108 108 ILE N N 15 122.482 0.050 . 1 . . . . 108 ILE N . 17852 1 499 . 1 1 109 109 LYS H H 1 7.617 0.005 . 1 . . . . 109 LYS HN . 17852 1 500 . 1 1 109 109 LYS C C 13 175.750 0.050 . 1 . . . . 109 LYS CO . 17852 1 501 . 1 1 109 109 LYS CA C 13 54.841 0.050 . 1 . . . . 109 LYS CA . 17852 1 502 . 1 1 109 109 LYS CB C 13 32.679 0.050 . 1 . . . . 109 LYS CB . 17852 1 503 . 1 1 109 109 LYS N N 15 125.100 0.050 . 1 . . . . 109 LYS N . 17852 1 504 . 1 1 110 110 ILE H H 1 9.254 0.005 . 1 . . . . 110 ILE HN . 17852 1 505 . 1 1 110 110 ILE C C 13 175.825 0.050 . 1 . . . . 110 ILE CO . 17852 1 506 . 1 1 110 110 ILE CA C 13 60.952 0.050 . 1 . . . . 110 ILE CA . 17852 1 507 . 1 1 110 110 ILE CB C 13 40.198 0.050 . 1 . . . . 110 ILE CB . 17852 1 508 . 1 1 110 110 ILE N N 15 121.945 0.050 . 1 . . . . 110 ILE N . 17852 1 509 . 1 1 111 111 ALA H H 1 8.748 0.005 . 1 . . . . 111 ALA HN . 17852 1 510 . 1 1 111 111 ALA C C 13 175.896 0.050 . 1 . . . . 111 ALA CO . 17852 1 511 . 1 1 111 111 ALA CA C 13 49.018 0.050 . 1 . . . . 111 ALA CA . 17852 1 512 . 1 1 111 111 ALA CB C 13 23.783 0.050 . 1 . . . . 111 ALA CB . 17852 1 513 . 1 1 111 111 ALA N N 15 128.062 0.050 . 1 . . . . 111 ALA N . 17852 1 514 . 1 1 112 112 LEU H H 1 8.497 0.005 . 1 . . . . 112 LEU HN . 17852 1 515 . 1 1 112 112 LEU C C 13 174.124 0.050 . 1 . . . . 112 LEU CO . 17852 1 516 . 1 1 112 112 LEU CA C 13 53.734 0.050 . 1 . . . . 112 LEU CA . 17852 1 517 . 1 1 112 112 LEU CB C 13 43.588 0.050 . 1 . . . . 112 LEU CB . 17852 1 518 . 1 1 112 112 LEU N N 15 123.754 0.050 . 1 . . . . 112 LEU N . 17852 1 519 . 1 1 113 113 ALA H H 1 9.065 0.005 . 1 . . . . 113 ALA HN . 17852 1 520 . 1 1 113 113 ALA C C 13 175.163 0.050 . 1 . . . . 113 ALA CO . 17852 1 521 . 1 1 113 113 ALA CA C 13 49.329 0.050 . 1 . . . . 113 ALA CA . 17852 1 522 . 1 1 113 113 ALA CB C 13 18.924 0.050 . 1 . . . . 113 ALA CB . 17852 1 523 . 1 1 113 113 ALA N N 15 133.142 0.050 . 1 . . . . 113 ALA N . 17852 1 524 . 1 1 114 114 SER H H 1 7.938 0.005 . 1 . . . . 114 SER HN . 17852 1 525 . 1 1 114 114 SER C C 13 174.868 0.050 . 1 . . . . 114 SER CO . 17852 1 526 . 1 1 114 114 SER CA C 13 56.014 0.050 . 1 . . . . 114 SER CA . 17852 1 527 . 1 1 114 114 SER CB C 13 64.299 0.050 . 1 . . . . 114 SER CB . 17852 1 528 . 1 1 114 114 SER N N 15 115.011 0.050 . 1 . . . . 114 SER N . 17852 1 529 . 1 1 115 115 ALA H H 1 8.260 0.005 . 1 . . . . 115 ALA HN . 17852 1 530 . 1 1 115 115 ALA C C 13 176.580 0.050 . 1 . . . . 115 ALA CO . 17852 1 531 . 1 1 115 115 ALA CA C 13 52.178 0.050 . 1 . . . . 115 ALA CA . 17852 1 532 . 1 1 115 115 ALA CB C 13 18.984 0.050 . 1 . . . . 115 ALA CB . 17852 1 533 . 1 1 115 115 ALA N N 15 127.090 0.050 . 1 . . . . 115 ALA N . 17852 1 534 . 1 1 116 116 SER H H 1 8.502 0.005 . 1 . . . . 116 SER HN . 17852 1 535 . 1 1 116 116 SER C C 13 178.932 0.050 . 1 . . . . 116 SER CO . 17852 1 536 . 1 1 116 116 SER CA C 13 56.627 0.050 . 1 . . . . 116 SER CA . 17852 1 537 . 1 1 116 116 SER CB C 13 63.657 0.050 . 1 . . . . 116 SER CB . 17852 1 538 . 1 1 116 116 SER N N 15 113.036 0.050 . 1 . . . . 116 SER N . 17852 1 539 . 1 1 117 117 LYS H H 1 10.762 0.005 . 1 . . . . 117 LYS HN . 17852 1 540 . 1 1 117 117 LYS C C 13 177.681 0.050 . 1 . . . . 117 LYS CO . 17852 1 541 . 1 1 117 117 LYS CA C 13 57.852 0.050 . 1 . . . . 117 LYS CA . 17852 1 542 . 1 1 117 117 LYS CB C 13 31.114 0.050 . 1 . . . . 117 LYS CB . 17852 1 543 . 1 1 117 117 LYS N N 15 134.757 0.050 . 1 . . . . 117 LYS N . 17852 1 544 . 1 1 118 118 ASN H H 1 8.561 0.005 . 1 . . . . 118 ASN HN . 17852 1 545 . 1 1 118 118 ASN C C 13 174.395 0.050 . 1 . . . . 118 ASN CO . 17852 1 546 . 1 1 118 118 ASN CA C 13 54.194 0.050 . 1 . . . . 118 ASN CA . 17852 1 547 . 1 1 118 118 ASN CB C 13 39.542 0.050 . 1 . . . . 118 ASN CB . 17852 1 548 . 1 1 118 118 ASN N N 15 117.695 0.050 . 1 . . . . 118 ASN N . 17852 1 549 . 1 1 119 119 GLY H H 1 7.266 0.005 . 1 . . . . 119 GLY HN . 17852 1 550 . 1 1 119 119 GLY C C 13 172.389 0.050 . 1 . . . . 119 GLY CO . 17852 1 551 . 1 1 119 119 GLY CA C 13 48.098 0.050 . 1 . . . . 119 GLY CA . 17852 1 552 . 1 1 119 119 GLY N N 15 105.911 0.050 . 1 . . . . 119 GLY N . 17852 1 553 . 1 1 120 120 PRO C C 13 179.117 0.050 . 1 . . . . 120 PRO CO . 17852 1 554 . 1 1 120 120 PRO CA C 13 65.729 0.050 . 1 . . . . 120 PRO CA . 17852 1 555 . 1 1 120 120 PRO CB C 13 30.662 0.050 . 1 . . . . 120 PRO CB . 17852 1 556 . 1 1 121 121 PHE H H 1 7.639 0.005 . 1 . . . . 121 PHE HN . 17852 1 557 . 1 1 121 121 PHE C C 13 177.319 0.050 . 1 . . . . 121 PHE CO . 17852 1 558 . 1 1 121 121 PHE CA C 13 60.226 0.050 . 1 . . . . 121 PHE CA . 17852 1 559 . 1 1 121 121 PHE CB C 13 38.644 0.050 . 1 . . . . 121 PHE CB . 17852 1 560 . 1 1 121 121 PHE N N 15 119.499 0.050 . 1 . . . . 121 PHE N . 17852 1 561 . 1 1 122 122 LEU C C 13 178.815 0.050 . 1 . . . . 122 LEU CO . 17852 1 562 . 1 1 122 122 LEU CA C 13 57.573 0.050 . 1 . . . . 122 LEU CA . 17852 1 563 . 1 1 122 122 LEU CB C 13 41.129 0.050 . 1 . . . . 122 LEU CB . 17852 1 564 . 1 1 123 123 LEU H H 1 8.273 0.005 . 1 . . . . 123 LEU HN . 17852 1 565 . 1 1 123 123 LEU C C 13 179.097 0.050 . 1 . . . . 123 LEU CO . 17852 1 566 . 1 1 123 123 LEU CA C 13 58.029 0.050 . 1 . . . . 123 LEU CA . 17852 1 567 . 1 1 123 123 LEU CB C 13 40.498 0.050 . 1 . . . . 123 LEU CB . 17852 1 568 . 1 1 123 123 LEU N N 15 117.359 0.050 . 1 . . . . 123 LEU N . 17852 1 569 . 1 1 124 124 GLU H H 1 7.541 0.005 . 1 . . . . 124 GLU HN . 17852 1 570 . 1 1 124 124 GLU C C 13 180.746 0.050 . 1 . . . . 124 GLU CO . 17852 1 571 . 1 1 124 124 GLU CA C 13 58.627 0.050 . 1 . . . . 124 GLU CA . 17852 1 572 . 1 1 124 124 GLU CB C 13 28.226 0.050 . 1 . . . . 124 GLU CB . 17852 1 573 . 1 1 124 124 GLU N N 15 120.350 0.050 . 1 . . . . 124 GLU N . 17852 1 574 . 1 1 125 125 ARG H H 1 8.020 0.005 . 1 . . . . 125 ARG HN . 17852 1 575 . 1 1 125 125 ARG C C 13 178.393 0.050 . 1 . . . . 125 ARG CO . 17852 1 576 . 1 1 125 125 ARG CA C 13 56.727 0.050 . 1 . . . . 125 ARG CA . 17852 1 577 . 1 1 125 125 ARG CB C 13 28.357 0.050 . 1 . . . . 125 ARG CB . 17852 1 578 . 1 1 125 125 ARG N N 15 121.046 0.050 . 1 . . . . 125 ARG N . 17852 1 579 . 1 1 126 126 MET H H 1 7.324 0.005 . 1 . . . . 126 MET HN . 17852 1 580 . 1 1 126 126 MET C C 13 173.605 0.050 . 1 . . . . 126 MET CO . 17852 1 581 . 1 1 126 126 MET CA C 13 55.877 0.050 . 1 . . . . 126 MET CA . 17852 1 582 . 1 1 126 126 MET CB C 13 32.469 0.050 . 1 . . . . 126 MET CB . 17852 1 583 . 1 1 126 126 MET N N 15 113.300 0.050 . 1 . . . . 126 MET N . 17852 1 584 . 1 1 127 127 ASN H H 1 7.960 0.005 . 1 . . . . 127 ASN HN . 17852 1 585 . 1 1 127 127 ASN C C 13 175.849 0.050 . 1 . . . . 127 ASN CO . 17852 1 586 . 1 1 127 127 ASN CA C 13 53.460 0.050 . 1 . . . . 127 ASN CA . 17852 1 587 . 1 1 127 127 ASN CB C 13 36.514 0.050 . 1 . . . . 127 ASN CB . 17852 1 588 . 1 1 127 127 ASN N N 15 117.242 0.050 . 1 . . . . 127 ASN N . 17852 1 589 . 1 1 128 128 LEU H H 1 8.653 0.005 . 1 . . . . 128 LEU HN . 17852 1 590 . 1 1 128 128 LEU C C 13 177.912 0.050 . 1 . . . . 128 LEU CO . 17852 1 591 . 1 1 128 128 LEU CA C 13 53.584 0.050 . 1 . . . . 128 LEU CA . 17852 1 592 . 1 1 128 128 LEU CB C 13 44.642 0.050 . 1 . . . . 128 LEU CB . 17852 1 593 . 1 1 128 128 LEU N N 15 114.313 0.050 . 1 . . . . 128 LEU N . 17852 1 594 . 1 1 129 129 THR H H 1 7.408 0.005 . 1 . . . . 129 THR HN . 17852 1 595 . 1 1 129 129 THR C C 13 176.360 0.050 . 1 . . . . 129 THR CO . 17852 1 596 . 1 1 129 129 THR CA C 13 67.062 0.050 . 1 . . . . 129 THR CA . 17852 1 597 . 1 1 129 129 THR CB C 13 68.440 0.050 . 1 . . . . 129 THR CB . 17852 1 598 . 1 1 129 129 THR N N 15 115.813 0.050 . 1 . . . . 129 THR N . 17852 1 599 . 1 1 130 130 GLY H H 1 8.565 0.005 . 1 . . . . 130 GLY HN . 17852 1 600 . 1 1 130 130 GLY C C 13 174.961 0.050 . 1 . . . . 130 GLY CO . 17852 1 601 . 1 1 130 130 GLY CA C 13 45.655 0.050 . 1 . . . . 130 GLY CA . 17852 1 602 . 1 1 130 130 GLY N N 15 106.315 0.050 . 1 . . . . 130 GLY N . 17852 1 603 . 1 1 131 131 TYR H H 1 7.716 0.005 . 1 . . . . 131 TYR HN . 17852 1 604 . 1 1 131 131 TYR C C 13 174.414 0.050 . 1 . . . . 131 TYR CO . 17852 1 605 . 1 1 131 131 TYR CA C 13 59.693 0.050 . 1 . . . . 131 TYR CA . 17852 1 606 . 1 1 131 131 TYR CB C 13 38.675 0.050 . 1 . . . . 131 TYR CB . 17852 1 607 . 1 1 131 131 TYR N N 15 116.369 0.050 . 1 . . . . 131 TYR N . 17852 1 608 . 1 1 132 132 PHE H H 1 7.325 0.005 . 1 . . . . 132 PHE HN . 17852 1 609 . 1 1 132 132 PHE C C 13 175.791 0.050 . 1 . . . . 132 PHE CO . 17852 1 610 . 1 1 132 132 PHE CA C 13 58.313 0.050 . 1 . . . . 132 PHE CA . 17852 1 611 . 1 1 132 132 PHE CB C 13 38.969 0.050 . 1 . . . . 132 PHE CB . 17852 1 612 . 1 1 132 132 PHE N N 15 115.304 0.050 . 1 . . . . 132 PHE N . 17852 1 613 . 1 1 133 133 ASP H H 1 9.154 0.005 . 1 . . . . 133 ASP HN . 17852 1 614 . 1 1 133 133 ASP C C 13 176.372 0.050 . 1 . . . . 133 ASP CO . 17852 1 615 . 1 1 133 133 ASP CA C 13 56.626 0.050 . 1 . . . . 133 ASP CA . 17852 1 616 . 1 1 133 133 ASP CB C 13 42.184 0.050 . 1 . . . . 133 ASP CB . 17852 1 617 . 1 1 133 133 ASP N N 15 124.941 0.050 . 1 . . . . 133 ASP N . 17852 1 618 . 1 1 134 134 ALA H H 1 7.606 0.005 . 1 . . . . 134 ALA HN . 17852 1 619 . 1 1 134 134 ALA C C 13 175.485 0.050 . 1 . . . . 134 ALA CO . 17852 1 620 . 1 1 134 134 ALA CA C 13 51.764 0.050 . 1 . . . . 134 ALA CA . 17852 1 621 . 1 1 134 134 ALA CB C 13 23.492 0.050 . 1 . . . . 134 ALA CB . 17852 1 622 . 1 1 134 134 ALA N N 15 115.588 0.050 . 1 . . . . 134 ALA N . 17852 1 623 . 1 1 135 135 ILE H H 1 8.632 0.005 . 1 . . . . 135 ILE HN . 17852 1 624 . 1 1 135 135 ILE C C 13 175.588 0.050 . 1 . . . . 135 ILE CO . 17852 1 625 . 1 1 135 135 ILE CA C 13 60.403 0.050 . 1 . . . . 135 ILE CA . 17852 1 626 . 1 1 135 135 ILE CB C 13 40.071 0.050 . 1 . . . . 135 ILE CB . 17852 1 627 . 1 1 135 135 ILE N N 15 121.922 0.050 . 1 . . . . 135 ILE N . 17852 1 628 . 1 1 136 136 ALA H H 1 8.454 0.005 . 1 . . . . 136 ALA HN . 17852 1 629 . 1 1 136 136 ALA C C 13 175.380 0.050 . 1 . . . . 136 ALA CO . 17852 1 630 . 1 1 136 136 ALA CA C 13 51.359 0.050 . 1 . . . . 136 ALA CA . 17852 1 631 . 1 1 136 136 ALA CB C 13 17.820 0.050 . 1 . . . . 136 ALA CB . 17852 1 632 . 1 1 136 136 ALA N N 15 130.907 0.050 . 1 . . . . 136 ALA N . 17852 1 633 . 1 1 137 137 ASP H H 1 8.448 0.005 . 1 . . . . 137 ASP HN . 17852 1 634 . 1 1 137 137 ASP C C 13 176.687 0.050 . 1 . . . . 137 ASP CO . 17852 1 635 . 1 1 137 137 ASP CA C 13 50.608 0.050 . 1 . . . . 137 ASP CA . 17852 1 636 . 1 1 137 137 ASP CB C 13 41.356 0.050 . 1 . . . . 137 ASP CB . 17852 1 637 . 1 1 137 137 ASP N N 15 125.581 0.050 . 1 . . . . 137 ASP N . 17852 1 638 . 1 1 138 138 PRO C C 13 178.000 0.050 . 1 . . . . 138 PRO CO . 17852 1 639 . 1 1 138 138 PRO CA C 13 63.712 0.050 . 1 . . . . 138 PRO CA . 17852 1 640 . 1 1 138 138 PRO CB C 13 31.409 0.050 . 1 . . . . 138 PRO CB . 17852 1 641 . 1 1 139 139 ALA H H 1 8.643 0.005 . 1 . . . . 139 ALA HN . 17852 1 642 . 1 1 139 139 ALA C C 13 178.792 0.050 . 1 . . . . 139 ALA CO . 17852 1 643 . 1 1 139 139 ALA CA C 13 52.826 0.050 . 1 . . . . 139 ALA CA . 17852 1 644 . 1 1 139 139 ALA CB C 13 18.167 0.050 . 1 . . . . 139 ALA CB . 17852 1 645 . 1 1 139 139 ALA N N 15 120.572 0.050 . 1 . . . . 139 ALA N . 17852 1 646 . 1 1 140 140 GLU H H 1 7.498 0.005 . 1 . . . . 140 GLU HN . 17852 1 647 . 1 1 140 140 GLU C C 13 176.691 0.050 . 1 . . . . 140 GLU CO . 17852 1 648 . 1 1 140 140 GLU CA C 13 55.480 0.050 . 1 . . . . 140 GLU CA . 17852 1 649 . 1 1 140 140 GLU CB C 13 29.816 0.050 . 1 . . . . 140 GLU CB . 17852 1 650 . 1 1 140 140 GLU N N 15 116.302 0.050 . 1 . . . . 140 GLU N . 17852 1 651 . 1 1 141 141 VAL H H 1 6.888 0.005 . 1 . . . . 141 VAL HN . 17852 1 652 . 1 1 141 141 VAL C C 13 175.846 0.050 . 1 . . . . 141 VAL CO . 17852 1 653 . 1 1 141 141 VAL CA C 13 59.917 0.050 . 1 . . . . 141 VAL CA . 17852 1 654 . 1 1 141 141 VAL CB C 13 32.206 0.050 . 1 . . . . 141 VAL CB . 17852 1 655 . 1 1 141 141 VAL N N 15 113.912 0.050 . 1 . . . . 141 VAL N . 17852 1 656 . 1 1 142 142 ALA H H 1 8.552 0.005 . 1 . . . . 142 ALA HN . 17852 1 657 . 1 1 142 142 ALA C C 13 177.633 0.050 . 1 . . . . 142 ALA CO . 17852 1 658 . 1 1 142 142 ALA CA C 13 53.493 0.050 . 1 . . . . 142 ALA CA . 17852 1 659 . 1 1 142 142 ALA CB C 13 18.046 0.050 . 1 . . . . 142 ALA CB . 17852 1 660 . 1 1 142 142 ALA N N 15 124.763 0.050 . 1 . . . . 142 ALA N . 17852 1 661 . 1 1 143 143 ALA H H 1 7.230 0.005 . 1 . . . . 143 ALA HN . 17852 1 662 . 1 1 143 143 ALA C C 13 176.112 0.050 . 1 . . . . 143 ALA CO . 17852 1 663 . 1 1 143 143 ALA CA C 13 50.938 0.050 . 1 . . . . 143 ALA CA . 17852 1 664 . 1 1 143 143 ALA CB C 13 20.797 0.050 . 1 . . . . 143 ALA CB . 17852 1 665 . 1 1 143 143 ALA N N 15 119.289 0.050 . 1 . . . . 143 ALA N . 17852 1 666 . 1 1 144 144 SER H H 1 8.489 0.005 . 1 . . . . 144 SER HN . 17852 1 667 . 1 1 144 144 SER C C 13 175.961 0.050 . 1 . . . . 144 SER CO . 17852 1 668 . 1 1 144 144 SER CA C 13 56.829 0.050 . 1 . . . . 144 SER CA . 17852 1 669 . 1 1 144 144 SER CB C 13 63.352 0.050 . 1 . . . . 144 SER CB . 17852 1 670 . 1 1 144 144 SER N N 15 117.802 0.050 . 1 . . . . 144 SER N . 17852 1 671 . 1 1 145 145 LYS H H 1 8.706 0.005 . 1 . . . . 145 LYS HN . 17852 1 672 . 1 1 145 145 LYS C C 13 175.286 0.050 . 1 . . . . 145 LYS CO . 17852 1 673 . 1 1 145 145 LYS CA C 13 57.268 0.050 . 1 . . . . 145 LYS CA . 17852 1 674 . 1 1 145 145 LYS CB C 13 29.988 0.050 . 1 . . . . 145 LYS CB . 17852 1 675 . 1 1 145 145 LYS N N 15 126.774 0.050 . 1 . . . . 145 LYS N . 17852 1 676 . 1 1 146 146 PRO C C 13 176.267 0.050 . 1 . . . . 146 PRO CO . 17852 1 677 . 1 1 146 146 PRO CA C 13 62.864 0.050 . 1 . . . . 146 PRO CA . 17852 1 678 . 1 1 146 146 PRO CB C 13 35.389 0.050 . 1 . . . . 146 PRO CB . 17852 1 679 . 1 1 147 147 ALA H H 1 9.100 0.005 . 1 . . . . 147 ALA HN . 17852 1 680 . 1 1 147 147 ALA C C 13 178.200 0.050 . 1 . . . . 147 ALA CO . 17852 1 681 . 1 1 147 147 ALA CA C 13 51.572 0.050 . 1 . . . . 147 ALA CA . 17852 1 682 . 1 1 147 147 ALA CB C 13 16.805 0.050 . 1 . . . . 147 ALA CB . 17852 1 683 . 1 1 147 147 ALA N N 15 131.917 0.050 . 1 . . . . 147 ALA N . 17852 1 684 . 1 1 148 148 PRO C C 13 177.208 0.050 . 1 . . . . 148 PRO CO . 17852 1 685 . 1 1 148 148 PRO CA C 13 63.457 0.050 . 1 . . . . 148 PRO CA . 17852 1 686 . 1 1 148 148 PRO CB C 13 32.049 0.050 . 1 . . . . 148 PRO CB . 17852 1 687 . 1 1 149 149 ASP H H 1 9.346 0.005 . 1 . . . . 149 ASP HN . 17852 1 688 . 1 1 149 149 ASP C C 13 178.067 0.050 . 1 . . . . 149 ASP CO . 17852 1 689 . 1 1 149 149 ASP CA C 13 57.998 0.050 . 1 . . . . 149 ASP CA . 17852 1 690 . 1 1 149 149 ASP CB C 13 38.951 0.050 . 1 . . . . 149 ASP CB . 17852 1 691 . 1 1 149 149 ASP N N 15 120.954 0.050 . 1 . . . . 149 ASP N . 17852 1 692 . 1 1 150 150 ILE H H 1 9.866 0.005 . 1 . . . . 150 ILE HN . 17852 1 693 . 1 1 150 150 ILE C C 13 175.761 0.050 . 1 . . . . 150 ILE CO . 17852 1 694 . 1 1 150 150 ILE CA C 13 63.072 0.050 . 1 . . . . 150 ILE CA . 17852 1 695 . 1 1 150 150 ILE CB C 13 37.374 0.050 . 1 . . . . 150 ILE CB . 17852 1 696 . 1 1 150 150 ILE N N 15 120.552 0.050 . 1 . . . . 150 ILE N . 17852 1 697 . 1 1 151 151 PHE H H 1 7.230 0.005 . 1 . . . . 151 PHE HN . 17852 1 698 . 1 1 151 151 PHE C C 13 177.651 0.050 . 1 . . . . 151 PHE CO . 17852 1 699 . 1 1 151 151 PHE CA C 13 63.170 0.050 . 1 . . . . 151 PHE CA . 17852 1 700 . 1 1 151 151 PHE CB C 13 38.379 0.050 . 1 . . . . 151 PHE CB . 17852 1 701 . 1 1 151 151 PHE N N 15 120.937 0.050 . 1 . . . . 151 PHE N . 17852 1 702 . 1 1 152 152 ILE H H 1 7.779 0.005 . 1 . . . . 152 ILE HN . 17852 1 703 . 1 1 152 152 ILE C C 13 177.905 0.050 . 1 . . . . 152 ILE CO . 17852 1 704 . 1 1 152 152 ILE CA C 13 65.609 0.050 . 1 . . . . 152 ILE CA . 17852 1 705 . 1 1 152 152 ILE CB C 13 37.428 0.050 . 1 . . . . 152 ILE CB . 17852 1 706 . 1 1 152 152 ILE N N 15 120.532 0.050 . 1 . . . . 152 ILE N . 17852 1 707 . 1 1 153 153 ALA H H 1 8.443 0.005 . 1 . . . . 153 ALA HN . 17852 1 708 . 1 1 153 153 ALA C C 13 180.893 0.050 . 1 . . . . 153 ALA CO . 17852 1 709 . 1 1 153 153 ALA CA C 13 54.318 0.050 . 1 . . . . 153 ALA CA . 17852 1 710 . 1 1 153 153 ALA CB C 13 17.351 0.050 . 1 . . . . 153 ALA CB . 17852 1 711 . 1 1 153 153 ALA N N 15 120.988 0.050 . 1 . . . . 153 ALA N . 17852 1 712 . 1 1 154 154 ALA H H 1 7.845 0.005 . 1 . . . . 154 ALA HN . 17852 1 713 . 1 1 154 154 ALA C C 13 176.765 0.050 . 1 . . . . 154 ALA CO . 17852 1 714 . 1 1 154 154 ALA CA C 13 55.027 0.050 . 1 . . . . 154 ALA CA . 17852 1 715 . 1 1 154 154 ALA CB C 13 17.761 0.050 . 1 . . . . 154 ALA CB . 17852 1 716 . 1 1 154 154 ALA N N 15 122.393 0.050 . 1 . . . . 154 ALA N . 17852 1 717 . 1 1 155 155 ALA H H 1 7.626 0.005 . 1 . . . . 155 ALA HN . 17852 1 718 . 1 1 155 155 ALA C C 13 179.715 0.050 . 1 . . . . 155 ALA CO . 17852 1 719 . 1 1 155 155 ALA CA C 13 54.209 0.050 . 1 . . . . 155 ALA CA . 17852 1 720 . 1 1 155 155 ALA CB C 13 16.159 0.050 . 1 . . . . 155 ALA CB . 17852 1 721 . 1 1 155 155 ALA N N 15 118.313 0.050 . 1 . . . . 155 ALA N . 17852 1 722 . 1 1 156 156 HIS H H 1 8.424 0.005 . 1 . . . . 156 HIS HN . 17852 1 723 . 1 1 156 156 HIS C C 13 179.004 0.050 . 1 . . . . 156 HIS CO . 17852 1 724 . 1 1 156 156 HIS CA C 13 57.672 0.050 . 1 . . . . 156 HIS CA . 17852 1 725 . 1 1 156 156 HIS CB C 13 27.827 0.050 . 1 . . . . 156 HIS CB . 17852 1 726 . 1 1 156 156 HIS N N 15 116.022 0.050 . 1 . . . . 156 HIS N . 17852 1 727 . 1 1 157 157 ALA H H 1 8.272 0.005 . 1 . . . . 157 ALA HN . 17852 1 728 . 1 1 157 157 ALA C C 13 179.153 0.050 . 1 . . . . 157 ALA CO . 17852 1 729 . 1 1 157 157 ALA CA C 13 54.095 0.050 . 1 . . . . 157 ALA CA . 17852 1 730 . 1 1 157 157 ALA CB C 13 17.692 0.050 . 1 . . . . 157 ALA CB . 17852 1 731 . 1 1 157 157 ALA N N 15 122.368 0.050 . 1 . . . . 157 ALA N . 17852 1 732 . 1 1 158 158 VAL H H 1 7.161 0.005 . 1 . . . . 158 VAL HN . 17852 1 733 . 1 1 158 158 VAL C C 13 175.483 0.050 . 1 . . . . 158 VAL CO . 17852 1 734 . 1 1 158 158 VAL CA C 13 59.367 0.050 . 1 . . . . 158 VAL CA . 17852 1 735 . 1 1 158 158 VAL CB C 13 30.463 0.050 . 1 . . . . 158 VAL CB . 17852 1 736 . 1 1 158 158 VAL N N 15 107.374 0.050 . 1 . . . . 158 VAL N . 17852 1 737 . 1 1 159 159 GLY H H 1 7.711 0.005 . 1 . . . . 159 GLY HN . 17852 1 738 . 1 1 159 159 GLY C C 13 174.591 0.050 . 1 . . . . 159 GLY CO . 17852 1 739 . 1 1 159 159 GLY CA C 13 46.038 0.050 . 1 . . . . 159 GLY CA . 17852 1 740 . 1 1 159 159 GLY N N 15 110.053 0.050 . 1 . . . . 159 GLY N . 17852 1 741 . 1 1 160 160 VAL H H 1 7.625 0.005 . 1 . . . . 160 VAL HN . 17852 1 742 . 1 1 160 160 VAL C C 13 174.264 0.050 . 1 . . . . 160 VAL CO . 17852 1 743 . 1 1 160 160 VAL CA C 13 58.877 0.050 . 1 . . . . 160 VAL CA . 17852 1 744 . 1 1 160 160 VAL CB C 13 34.108 0.050 . 1 . . . . 160 VAL CB . 17852 1 745 . 1 1 160 160 VAL N N 15 116.893 0.050 . 1 . . . . 160 VAL N . 17852 1 746 . 1 1 161 161 ALA H H 1 8.652 0.005 . 1 . . . . 161 ALA HN . 17852 1 747 . 1 1 161 161 ALA C C 13 178.727 0.050 . 1 . . . . 161 ALA CO . 17852 1 748 . 1 1 161 161 ALA CA C 13 49.565 0.050 . 1 . . . . 161 ALA CA . 17852 1 749 . 1 1 161 161 ALA CB C 13 17.276 0.050 . 1 . . . . 161 ALA CB . 17852 1 750 . 1 1 161 161 ALA N N 15 126.076 0.050 . 1 . . . . 161 ALA N . 17852 1 751 . 1 1 162 162 PRO C C 13 177.414 0.050 . 1 . . . . 162 PRO CO . 17852 1 752 . 1 1 162 162 PRO CA C 13 65.528 0.050 . 1 . . . . 162 PRO CA . 17852 1 753 . 1 1 162 162 PRO CB C 13 30.883 0.050 . 1 . . . . 162 PRO CB . 17852 1 754 . 1 1 163 163 SER H H 1 7.730 0.005 . 1 . . . . 163 SER HN . 17852 1 755 . 1 1 163 163 SER C C 13 175.898 0.050 . 1 . . . . 163 SER CO . 17852 1 756 . 1 1 163 163 SER CA C 13 59.790 0.050 . 1 . . . . 163 SER CA . 17852 1 757 . 1 1 163 163 SER CB C 13 61.863 0.050 . 1 . . . . 163 SER CB . 17852 1 758 . 1 1 163 163 SER N N 15 107.091 0.050 . 1 . . . . 163 SER N . 17852 1 759 . 1 1 164 164 GLU H H 1 7.773 0.005 . 1 . . . . 164 GLU HN . 17852 1 760 . 1 1 164 164 GLU C C 13 174.749 0.050 . 1 . . . . 164 GLU CO . 17852 1 761 . 1 1 164 164 GLU CA C 13 55.512 0.050 . 1 . . . . 164 GLU CA . 17852 1 762 . 1 1 164 164 GLU CB C 13 29.308 0.050 . 1 . . . . 164 GLU CB . 17852 1 763 . 1 1 164 164 GLU N N 15 121.776 0.050 . 1 . . . . 164 GLU N . 17852 1 764 . 1 1 165 165 SER H H 1 7.988 0.005 . 1 . . . . 165 SER HN . 17852 1 765 . 1 1 165 165 SER C C 13 172.057 0.050 . 1 . . . . 165 SER CO . 17852 1 766 . 1 1 165 165 SER CA C 13 57.462 0.050 . 1 . . . . 165 SER CA . 17852 1 767 . 1 1 165 165 SER CB C 13 65.328 0.050 . 1 . . . . 165 SER CB . 17852 1 768 . 1 1 165 165 SER N N 15 114.832 0.050 . 1 . . . . 165 SER N . 17852 1 769 . 1 1 166 166 ILE H H 1 7.582 0.005 . 1 . . . . 166 ILE HN . 17852 1 770 . 1 1 166 166 ILE C C 13 175.235 0.050 . 1 . . . . 166 ILE CO . 17852 1 771 . 1 1 166 166 ILE CA C 13 58.886 0.050 . 1 . . . . 166 ILE CA . 17852 1 772 . 1 1 166 166 ILE CB C 13 40.788 0.050 . 1 . . . . 166 ILE CB . 17852 1 773 . 1 1 166 166 ILE N N 15 121.727 0.050 . 1 . . . . 166 ILE N . 17852 1 774 . 1 1 167 167 GLY H H 1 8.785 0.005 . 1 . . . . 167 GLY HN . 17852 1 775 . 1 1 167 167 GLY C C 13 170.414 0.050 . 1 . . . . 167 GLY CO . 17852 1 776 . 1 1 167 167 GLY CA C 13 43.343 0.050 . 1 . . . . 167 GLY CA . 17852 1 777 . 1 1 167 167 GLY N N 15 112.866 0.050 . 1 . . . . 167 GLY N . 17852 1 778 . 1 1 168 168 LEU H H 1 7.749 0.005 . 1 . . . . 168 LEU HN . 17852 1 779 . 1 1 168 168 LEU C C 13 175.746 0.050 . 1 . . . . 168 LEU CO . 17852 1 780 . 1 1 168 168 LEU CA C 13 53.253 0.050 . 1 . . . . 168 LEU CA . 17852 1 781 . 1 1 168 168 LEU CB C 13 40.892 0.050 . 1 . . . . 168 LEU CB . 17852 1 782 . 1 1 168 168 LEU N N 15 123.575 0.050 . 1 . . . . 168 LEU N . 17852 1 783 . 1 1 169 169 GLU H H 1 6.934 0.005 . 1 . . . . 169 GLU HN . 17852 1 784 . 1 1 169 169 GLU C C 13 173.607 0.050 . 1 . . . . 169 GLU CO . 17852 1 785 . 1 1 169 169 GLU CA C 13 56.378 0.050 . 1 . . . . 169 GLU CA . 17852 1 786 . 1 1 169 169 GLU CB C 13 39.252 0.050 . 1 . . . . 169 GLU CB . 17852 1 787 . 1 1 169 169 GLU N N 15 123.867 0.050 . 1 . . . . 169 GLU N . 17852 1 788 . 1 1 170 170 ASP H H 1 8.486 0.005 . 1 . . . . 170 ASP HN . 17852 1 789 . 1 1 170 170 ASP C C 13 174.158 0.050 . 1 . . . . 170 ASP CO . 17852 1 790 . 1 1 170 170 ASP CA C 13 52.148 0.050 . 1 . . . . 170 ASP CA . 17852 1 791 . 1 1 170 170 ASP CB C 13 41.764 0.050 . 1 . . . . 170 ASP CB . 17852 1 792 . 1 1 170 170 ASP N N 15 115.697 0.050 . 1 . . . . 170 ASP N . 17852 1 793 . 1 1 171 171 SER H H 1 8.077 0.005 . 1 . . . . 171 SER HN . 17852 1 794 . 1 1 171 171 SER C C 13 173.965 0.050 . 1 . . . . 171 SER CO . 17852 1 795 . 1 1 171 171 SER CA C 13 55.444 0.050 . 1 . . . . 171 SER CA . 17852 1 796 . 1 1 171 171 SER CB C 13 68.910 0.050 . 1 . . . . 171 SER CB . 17852 1 797 . 1 1 171 171 SER N N 15 114.776 0.050 . 1 . . . . 171 SER N . 17852 1 798 . 1 1 172 172 GLN H H 1 9.589 0.005 . 1 . . . . 172 GLN HN . 17852 1 799 . 1 1 172 172 GLN C C 13 179.199 0.050 . 1 . . . . 172 GLN CO . 17852 1 800 . 1 1 172 172 GLN CA C 13 59.162 0.050 . 1 . . . . 172 GLN CA . 17852 1 801 . 1 1 172 172 GLN CB C 13 27.473 0.050 . 1 . . . . 172 GLN CB . 17852 1 802 . 1 1 172 172 GLN N N 15 125.279 0.050 . 1 . . . . 172 GLN N . 17852 1 803 . 1 1 173 173 ALA H H 1 8.655 0.005 . 1 . . . . 173 ALA HN . 17852 1 804 . 1 1 173 173 ALA C C 13 180.143 0.050 . 1 . . . . 173 ALA CO . 17852 1 805 . 1 1 173 173 ALA CA C 13 54.109 0.050 . 1 . . . . 173 ALA CA . 17852 1 806 . 1 1 173 173 ALA CB C 13 17.127 0.050 . 1 . . . . 173 ALA CB . 17852 1 807 . 1 1 173 173 ALA N N 15 121.086 0.050 . 1 . . . . 173 ALA N . 17852 1 808 . 1 1 174 174 GLY H H 1 8.199 0.005 . 1 . . . . 174 GLY HN . 17852 1 809 . 1 1 174 174 GLY C C 13 175.544 0.050 . 1 . . . . 174 GLY CO . 17852 1 810 . 1 1 174 174 GLY CA C 13 46.094 0.050 . 1 . . . . 174 GLY CA . 17852 1 811 . 1 1 174 174 GLY N N 15 106.287 0.050 . 1 . . . . 174 GLY N . 17852 1 812 . 1 1 175 175 ILE H H 1 8.410 0.005 . 1 . . . . 175 ILE HN . 17852 1 813 . 1 1 175 175 ILE C C 13 177.730 0.050 . 1 . . . . 175 ILE CO . 17852 1 814 . 1 1 175 175 ILE CA C 13 62.340 0.050 . 1 . . . . 175 ILE CA . 17852 1 815 . 1 1 175 175 ILE CB C 13 34.579 0.050 . 1 . . . . 175 ILE CB . 17852 1 816 . 1 1 175 175 ILE N N 15 123.572 0.050 . 1 . . . . 175 ILE N . 17852 1 817 . 1 1 176 176 GLN H H 1 7.730 0.005 . 1 . . . . 176 GLN HN . 17852 1 818 . 1 1 176 176 GLN C C 13 176.984 0.050 . 1 . . . . 176 GLN CO . 17852 1 819 . 1 1 176 176 GLN CA C 13 58.219 0.050 . 1 . . . . 176 GLN CA . 17852 1 820 . 1 1 176 176 GLN CB C 13 27.261 0.050 . 1 . . . . 176 GLN CB . 17852 1 821 . 1 1 176 176 GLN N N 15 120.414 0.050 . 1 . . . . 176 GLN N . 17852 1 822 . 1 1 177 177 ALA H H 1 7.701 0.005 . 1 . . . . 177 ALA HN . 17852 1 823 . 1 1 177 177 ALA C C 13 179.730 0.050 . 1 . . . . 177 ALA CO . 17852 1 824 . 1 1 177 177 ALA CA C 13 54.770 0.050 . 1 . . . . 177 ALA CA . 17852 1 825 . 1 1 177 177 ALA CB C 13 19.229 0.050 . 1 . . . . 177 ALA CB . 17852 1 826 . 1 1 177 177 ALA N N 15 122.421 0.050 . 1 . . . . 177 ALA N . 17852 1 827 . 1 1 178 178 ILE H H 1 8.031 0.005 . 1 . . . . 178 ILE HN . 17852 1 828 . 1 1 178 178 ILE C C 13 180.617 0.050 . 1 . . . . 178 ILE CO . 17852 1 829 . 1 1 178 178 ILE CA C 13 64.773 0.050 . 1 . . . . 178 ILE CA . 17852 1 830 . 1 1 178 178 ILE CB C 13 36.400 0.050 . 1 . . . . 178 ILE CB . 17852 1 831 . 1 1 178 178 ILE N N 15 117.672 0.050 . 1 . . . . 178 ILE N . 17852 1 832 . 1 1 179 179 LYS H H 1 8.506 0.005 . 1 . . . . 179 LYS HN . 17852 1 833 . 1 1 179 179 LYS C C 13 180.927 0.050 . 1 . . . . 179 LYS CO . 17852 1 834 . 1 1 179 179 LYS CA C 13 59.790 0.050 . 1 . . . . 179 LYS CA . 17852 1 835 . 1 1 179 179 LYS CB C 13 31.870 0.050 . 1 . . . . 179 LYS CB . 17852 1 836 . 1 1 179 179 LYS N N 15 120.912 0.050 . 1 . . . . 179 LYS N . 17852 1 837 . 1 1 180 180 ASP H H 1 8.466 0.005 . 1 . . . . 180 ASP HN . 17852 1 838 . 1 1 180 180 ASP C C 13 177.285 0.050 . 1 . . . . 180 ASP CO . 17852 1 839 . 1 1 180 180 ASP CA C 13 56.210 0.050 . 1 . . . . 180 ASP CA . 17852 1 840 . 1 1 180 180 ASP CB C 13 38.736 0.050 . 1 . . . . 180 ASP CB . 17852 1 841 . 1 1 180 180 ASP N N 15 118.767 0.050 . 1 . . . . 180 ASP N . 17852 1 842 . 1 1 181 181 SER H H 1 8.079 0.005 . 1 . . . . 181 SER HN . 17852 1 843 . 1 1 181 181 SER C C 13 173.869 0.050 . 1 . . . . 181 SER CO . 17852 1 844 . 1 1 181 181 SER CA C 13 60.320 0.050 . 1 . . . . 181 SER CA . 17852 1 845 . 1 1 181 181 SER CB C 13 64.310 0.050 . 1 . . . . 181 SER CB . 17852 1 846 . 1 1 181 181 SER N N 15 117.239 0.050 . 1 . . . . 181 SER N . 17852 1 847 . 1 1 182 182 GLY H H 1 7.217 0.005 . 1 . . . . 182 GLY HN . 17852 1 848 . 1 1 182 182 GLY C C 13 173.479 0.050 . 1 . . . . 182 GLY CO . 17852 1 849 . 1 1 182 182 GLY CA C 13 44.257 0.050 . 1 . . . . 182 GLY CA . 17852 1 850 . 1 1 182 182 GLY N N 15 109.119 0.050 . 1 . . . . 182 GLY N . 17852 1 851 . 1 1 183 183 ALA H H 1 7.152 0.005 . 1 . . . . 183 ALA HN . 17852 1 852 . 1 1 183 183 ALA C C 13 174.694 0.050 . 1 . . . . 183 ALA CO . 17852 1 853 . 1 1 183 183 ALA CA C 13 50.871 0.050 . 1 . . . . 183 ALA CA . 17852 1 854 . 1 1 183 183 ALA CB C 13 19.512 0.050 . 1 . . . . 183 ALA CB . 17852 1 855 . 1 1 183 183 ALA N N 15 124.223 0.050 . 1 . . . . 183 ALA N . 17852 1 856 . 1 1 184 184 LEU H H 1 8.037 0.005 . 1 . . . . 184 LEU HN . 17852 1 857 . 1 1 184 184 LEU C C 13 174.866 0.050 . 1 . . . . 184 LEU CO . 17852 1 858 . 1 1 184 184 LEU CA C 13 51.863 0.050 . 1 . . . . 184 LEU CA . 17852 1 859 . 1 1 184 184 LEU CB C 13 43.399 0.050 . 1 . . . . 184 LEU CB . 17852 1 860 . 1 1 184 184 LEU N N 15 122.682 0.050 . 1 . . . . 184 LEU N . 17852 1 861 . 1 1 185 185 PRO C C 13 176.372 0.050 . 1 . . . . 185 PRO CO . 17852 1 862 . 1 1 185 185 PRO CA C 13 61.389 0.050 . 1 . . . . 185 PRO CA . 17852 1 863 . 1 1 185 185 PRO CB C 13 31.699 0.050 . 1 . . . . 185 PRO CB . 17852 1 864 . 1 1 186 186 ILE H H 1 8.280 0.005 . 1 . . . . 186 ILE HN . 17852 1 865 . 1 1 186 186 ILE C C 13 178.565 0.050 . 1 . . . . 186 ILE CO . 17852 1 866 . 1 1 186 186 ILE CA C 13 61.488 0.050 . 1 . . . . 186 ILE CA . 17852 1 867 . 1 1 186 186 ILE CB C 13 38.197 0.050 . 1 . . . . 186 ILE CB . 17852 1 868 . 1 1 186 186 ILE N N 15 119.350 0.050 . 1 . . . . 186 ILE N . 17852 1 869 . 1 1 187 187 GLY H H 1 8.929 0.005 . 1 . . . . 187 GLY HN . 17852 1 870 . 1 1 187 187 GLY C C 13 171.221 0.050 . 1 . . . . 187 GLY CO . 17852 1 871 . 1 1 187 187 GLY CA C 13 44.797 0.050 . 1 . . . . 187 GLY CA . 17852 1 872 . 1 1 187 187 GLY N N 15 116.426 0.050 . 1 . . . . 187 GLY N . 17852 1 873 . 1 1 188 188 VAL H H 1 8.071 0.005 . 1 . . . . 188 VAL HN . 17852 1 874 . 1 1 188 188 VAL C C 13 173.807 0.050 . 1 . . . . 188 VAL CO . 17852 1 875 . 1 1 188 188 VAL CA C 13 57.326 0.050 . 1 . . . . 188 VAL CA . 17852 1 876 . 1 1 188 188 VAL CB C 13 32.032 0.050 . 1 . . . . 188 VAL CB . 17852 1 877 . 1 1 188 188 VAL N N 15 119.232 0.050 . 1 . . . . 188 VAL N . 17852 1 878 . 1 1 189 189 GLY H H 1 8.081 0.005 . 1 . . . . 189 GLY HN . 17852 1 879 . 1 1 189 189 GLY C C 13 171.145 0.050 . 1 . . . . 189 GLY CO . 17852 1 880 . 1 1 189 189 GLY CA C 13 44.086 0.050 . 1 . . . . 189 GLY CA . 17852 1 881 . 1 1 189 189 GLY N N 15 113.222 0.050 . 1 . . . . 189 GLY N . 17852 1 882 . 1 1 190 190 ARG H H 1 8.682 0.005 . 1 . . . . 190 ARG HN . 17852 1 883 . 1 1 190 190 ARG C C 13 176.095 0.050 . 1 . . . . 190 ARG CO . 17852 1 884 . 1 1 190 190 ARG CA C 13 52.525 0.050 . 1 . . . . 190 ARG CA . 17852 1 885 . 1 1 190 190 ARG CB C 13 30.159 0.050 . 1 . . . . 190 ARG CB . 17852 1 886 . 1 1 190 190 ARG N N 15 120.992 0.050 . 1 . . . . 190 ARG N . 17852 1 887 . 1 1 191 191 PRO C C 13 178.737 0.050 . 1 . . . . 191 PRO CO . 17852 1 888 . 1 1 191 191 PRO CA C 13 64.231 0.050 . 1 . . . . 191 PRO CA . 17852 1 889 . 1 1 191 191 PRO CB C 13 30.940 0.050 . 1 . . . . 191 PRO CB . 17852 1 890 . 1 1 192 192 GLU H H 1 9.635 0.005 . 1 . . . . 192 GLU HN . 17852 1 891 . 1 1 192 192 GLU C C 13 176.798 0.050 . 1 . . . . 192 GLU CO . 17852 1 892 . 1 1 192 192 GLU CA C 13 59.483 0.050 . 1 . . . . 192 GLU CA . 17852 1 893 . 1 1 192 192 GLU CB C 13 27.870 0.050 . 1 . . . . 192 GLU CB . 17852 1 894 . 1 1 192 192 GLU N N 15 118.943 0.050 . 1 . . . . 192 GLU N . 17852 1 895 . 1 1 193 193 ASP H H 1 7.064 0.005 . 1 . . . . 193 ASP HN . 17852 1 896 . 1 1 193 193 ASP C C 13 176.934 0.050 . 1 . . . . 193 ASP CO . 17852 1 897 . 1 1 193 193 ASP CA C 13 55.053 0.050 . 1 . . . . 193 ASP CA . 17852 1 898 . 1 1 193 193 ASP CB C 13 41.633 0.050 . 1 . . . . 193 ASP CB . 17852 1 899 . 1 1 193 193 ASP N N 15 115.087 0.050 . 1 . . . . 193 ASP N . 17852 1 900 . 1 1 194 194 LEU H H 1 7.609 0.005 . 1 . . . . 194 LEU HN . 17852 1 901 . 1 1 194 194 LEU C C 13 176.448 0.050 . 1 . . . . 194 LEU CO . 17852 1 902 . 1 1 194 194 LEU CA C 13 55.414 0.050 . 1 . . . . 194 LEU CA . 17852 1 903 . 1 1 194 194 LEU CB C 13 42.547 0.050 . 1 . . . . 194 LEU CB . 17852 1 904 . 1 1 194 194 LEU N N 15 116.773 0.050 . 1 . . . . 194 LEU N . 17852 1 905 . 1 1 195 195 GLY H H 1 8.020 0.005 . 1 . . . . 195 GLY HN . 17852 1 906 . 1 1 195 195 GLY C C 13 172.605 0.050 . 1 . . . . 195 GLY CO . 17852 1 907 . 1 1 195 195 GLY CA C 13 43.652 0.050 . 1 . . . . 195 GLY CA . 17852 1 908 . 1 1 195 195 GLY N N 15 108.066 0.050 . 1 . . . . 195 GLY N . 17852 1 909 . 1 1 196 196 ASP H H 1 7.923 0.005 . 1 . . . . 196 ASP HN . 17852 1 910 . 1 1 196 196 ASP C C 13 176.898 0.050 . 1 . . . . 196 ASP CO . 17852 1 911 . 1 1 196 196 ASP CA C 13 53.664 0.050 . 1 . . . . 196 ASP CA . 17852 1 912 . 1 1 196 196 ASP CB C 13 41.060 0.050 . 1 . . . . 196 ASP CB . 17852 1 913 . 1 1 196 196 ASP N N 15 116.853 0.050 . 1 . . . . 196 ASP N . 17852 1 914 . 1 1 197 197 ASP H H 1 8.906 0.005 . 1 . . . . 197 ASP HN . 17852 1 915 . 1 1 197 197 ASP C C 13 175.373 0.050 . 1 . . . . 197 ASP CO . 17852 1 916 . 1 1 197 197 ASP CA C 13 53.532 0.050 . 1 . . . . 197 ASP CA . 17852 1 917 . 1 1 197 197 ASP CB C 13 39.603 0.050 . 1 . . . . 197 ASP CB . 17852 1 918 . 1 1 197 197 ASP N N 15 117.298 0.050 . 1 . . . . 197 ASP N . 17852 1 919 . 1 1 198 198 ILE H H 1 6.775 0.005 . 1 . . . . 198 ILE HN . 17852 1 920 . 1 1 198 198 ILE C C 13 175.396 0.050 . 1 . . . . 198 ILE CO . 17852 1 921 . 1 1 198 198 ILE CA C 13 58.208 0.050 . 1 . . . . 198 ILE CA . 17852 1 922 . 1 1 198 198 ILE CB C 13 40.596 0.050 . 1 . . . . 198 ILE CB . 17852 1 923 . 1 1 198 198 ILE N N 15 113.450 0.050 . 1 . . . . 198 ILE N . 17852 1 924 . 1 1 199 199 VAL H H 1 8.931 0.005 . 1 . . . . 199 VAL HN . 17852 1 925 . 1 1 199 199 VAL C C 13 174.285 0.050 . 1 . . . . 199 VAL CO . 17852 1 926 . 1 1 199 199 VAL CA C 13 63.687 0.050 . 1 . . . . 199 VAL CA . 17852 1 927 . 1 1 199 199 VAL CB C 13 30.302 0.050 . 1 . . . . 199 VAL CB . 17852 1 928 . 1 1 199 199 VAL N N 15 125.529 0.050 . 1 . . . . 199 VAL N . 17852 1 929 . 1 1 200 200 ILE H H 1 7.973 0.005 . 1 . . . . 200 ILE HN . 17852 1 930 . 1 1 200 200 ILE C C 13 176.064 0.050 . 1 . . . . 200 ILE CO . 17852 1 931 . 1 1 200 200 ILE CA C 13 58.001 0.050 . 1 . . . . 200 ILE CA . 17852 1 932 . 1 1 200 200 ILE CB C 13 41.069 0.050 . 1 . . . . 200 ILE CB . 17852 1 933 . 1 1 200 200 ILE N N 15 126.604 0.050 . 1 . . . . 200 ILE N . 17852 1 934 . 1 1 201 201 VAL H H 1 8.766 0.005 . 1 . . . . 201 VAL HN . 17852 1 935 . 1 1 201 201 VAL C C 13 174.277 0.050 . 1 . . . . 201 VAL CO . 17852 1 936 . 1 1 201 201 VAL CA C 13 56.115 0.050 . 1 . . . . 201 VAL CA . 17852 1 937 . 1 1 201 201 VAL CB C 13 31.800 0.050 . 1 . . . . 201 VAL CB . 17852 1 938 . 1 1 201 201 VAL N N 15 120.286 0.050 . 1 . . . . 201 VAL N . 17852 1 939 . 1 1 202 202 PRO C C 13 176.996 0.050 . 1 . . . . 202 PRO CO . 17852 1 940 . 1 1 202 202 PRO CA C 13 63.514 0.050 . 1 . . . . 202 PRO CA . 17852 1 941 . 1 1 202 202 PRO CB C 13 31.002 0.050 . 1 . . . . 202 PRO CB . 17852 1 942 . 1 1 203 203 ASP H H 1 6.781 0.005 . 1 . . . . 203 ASP HN . 17852 1 943 . 1 1 203 203 ASP C C 13 175.723 0.050 . 1 . . . . 203 ASP CO . 17852 1 944 . 1 1 203 203 ASP CA C 13 52.946 0.050 . 1 . . . . 203 ASP CA . 17852 1 945 . 1 1 203 203 ASP CB C 13 41.482 0.050 . 1 . . . . 203 ASP CB . 17852 1 946 . 1 1 203 203 ASP N N 15 110.284 0.050 . 1 . . . . 203 ASP N . 17852 1 947 . 1 1 204 204 THR H H 1 8.201 0.005 . 1 . . . . 204 THR HN . 17852 1 948 . 1 1 204 204 THR C C 13 176.639 0.050 . 1 . . . . 204 THR CO . 17852 1 949 . 1 1 204 204 THR CA C 13 65.054 0.050 . 1 . . . . 204 THR CA . 17852 1 950 . 1 1 204 204 THR CB C 13 68.713 0.050 . 1 . . . . 204 THR CB . 17852 1 951 . 1 1 204 204 THR N N 15 109.380 0.050 . 1 . . . . 204 THR N . 17852 1 952 . 1 1 205 205 SER H H 1 8.709 0.005 . 1 . . . . 205 SER HN . 17852 1 953 . 1 1 205 205 SER C C 13 175.648 0.050 . 1 . . . . 205 SER CO . 17852 1 954 . 1 1 205 205 SER CA C 13 61.233 0.050 . 1 . . . . 205 SER CA . 17852 1 955 . 1 1 205 205 SER CB C 13 61.971 0.050 . 1 . . . . 205 SER CB . 17852 1 956 . 1 1 205 205 SER N N 15 119.895 0.050 . 1 . . . . 205 SER N . 17852 1 957 . 1 1 206 206 HIS H H 1 7.073 0.005 . 1 . . . . 206 HIS HN . 17852 1 958 . 1 1 206 206 HIS C C 13 176.052 0.050 . 1 . . . . 206 HIS CO . 17852 1 959 . 1 1 206 206 HIS CA C 13 56.167 0.050 . 1 . . . . 206 HIS CA . 17852 1 960 . 1 1 206 206 HIS CB C 13 28.936 0.050 . 1 . . . . 206 HIS CB . 17852 1 961 . 1 1 206 206 HIS N N 15 116.841 0.050 . 1 . . . . 206 HIS N . 17852 1 962 . 1 1 207 207 TYR H H 1 7.776 0.005 . 1 . . . . 207 TYR HN . 17852 1 963 . 1 1 207 207 TYR C C 13 173.459 0.050 . 1 . . . . 207 TYR CO . 17852 1 964 . 1 1 207 207 TYR CA C 13 54.059 0.050 . 1 . . . . 207 TYR CA . 17852 1 965 . 1 1 207 207 TYR CB C 13 35.268 0.050 . 1 . . . . 207 TYR CB . 17852 1 966 . 1 1 207 207 TYR N N 15 120.557 0.050 . 1 . . . . 207 TYR N . 17852 1 967 . 1 1 208 208 THR H H 1 7.278 0.005 . 1 . . . . 208 THR HN . 17852 1 968 . 1 1 208 208 THR C C 13 174.707 0.050 . 1 . . . . 208 THR CO . 17852 1 969 . 1 1 208 208 THR CA C 13 57.905 0.050 . 1 . . . . 208 THR CA . 17852 1 970 . 1 1 208 208 THR CB C 13 71.122 0.050 . 1 . . . . 208 THR CB . 17852 1 971 . 1 1 208 208 THR N N 15 114.138 0.050 . 1 . . . . 208 THR N . 17852 1 972 . 1 1 209 209 LEU H H 1 9.483 0.005 . 1 . . . . 209 LEU HN . 17852 1 973 . 1 1 209 209 LEU C C 13 177.814 0.050 . 1 . . . . 209 LEU CO . 17852 1 974 . 1 1 209 209 LEU CA C 13 58.303 0.050 . 1 . . . . 209 LEU CA . 17852 1 975 . 1 1 209 209 LEU CB C 13 39.779 0.050 . 1 . . . . 209 LEU CB . 17852 1 976 . 1 1 209 209 LEU N N 15 125.306 0.050 . 1 . . . . 209 LEU N . 17852 1 977 . 1 1 210 210 GLU H H 1 8.555 0.005 . 1 . . . . 210 GLU HN . 17852 1 978 . 1 1 210 210 GLU C C 13 178.734 0.050 . 1 . . . . 210 GLU CO . 17852 1 979 . 1 1 210 210 GLU CA C 13 59.437 0.050 . 1 . . . . 210 GLU CA . 17852 1 980 . 1 1 210 210 GLU CB C 13 28.541 0.050 . 1 . . . . 210 GLU CB . 17852 1 981 . 1 1 210 210 GLU N N 15 116.794 0.050 . 1 . . . . 210 GLU N . 17852 1 982 . 1 1 211 211 PHE H H 1 8.140 0.005 . 1 . . . . 211 PHE HN . 17852 1 983 . 1 1 211 211 PHE C C 13 176.746 0.050 . 1 . . . . 211 PHE CO . 17852 1 984 . 1 1 211 211 PHE CA C 13 60.746 0.050 . 1 . . . . 211 PHE CA . 17852 1 985 . 1 1 211 211 PHE CB C 13 39.427 0.050 . 1 . . . . 211 PHE CB . 17852 1 986 . 1 1 211 211 PHE N N 15 122.283 0.050 . 1 . . . . 211 PHE N . 17852 1 987 . 1 1 212 212 LEU H H 1 8.338 0.005 . 1 . . . . 212 LEU HN . 17852 1 988 . 1 1 212 212 LEU C C 13 179.044 0.050 . 1 . . . . 212 LEU CO . 17852 1 989 . 1 1 212 212 LEU CA C 13 58.939 0.050 . 1 . . . . 212 LEU CA . 17852 1 990 . 1 1 212 212 LEU CB C 13 39.847 0.050 . 1 . . . . 212 LEU CB . 17852 1 991 . 1 1 212 212 LEU N N 15 119.691 0.050 . 1 . . . . 212 LEU N . 17852 1 992 . 1 1 213 213 LYS H H 1 8.340 0.005 . 1 . . . . 213 LYS HN . 17852 1 993 . 1 1 213 213 LYS C C 13 178.150 0.050 . 1 . . . . 213 LYS CO . 17852 1 994 . 1 1 213 213 LYS CA C 13 60.508 0.050 . 1 . . . . 213 LYS CA . 17852 1 995 . 1 1 213 213 LYS CB C 13 32.034 0.050 . 1 . . . . 213 LYS CB . 17852 1 996 . 1 1 213 213 LYS N N 15 116.254 0.050 . 1 . . . . 213 LYS N . 17852 1 997 . 1 1 214 214 GLU C C 13 179.568 0.050 . 1 . . . . 214 GLU CO . 17852 1 998 . 1 1 214 214 GLU CA C 13 59.058 0.050 . 1 . . . . 214 GLU CA . 17852 1 999 . 1 1 214 214 GLU CB C 13 28.652 0.050 . 1 . . . . 214 GLU CB . 17852 1 1000 . 1 1 215 215 VAL H H 1 8.226 0.005 . 1 . . . . 215 VAL HN . 17852 1 1001 . 1 1 215 215 VAL C C 13 178.362 0.050 . 1 . . . . 215 VAL CO . 17852 1 1002 . 1 1 215 215 VAL CA C 13 65.695 0.050 . 1 . . . . 215 VAL CA . 17852 1 1003 . 1 1 215 215 VAL CB C 13 30.703 0.050 . 1 . . . . 215 VAL CB . 17852 1 1004 . 1 1 215 215 VAL N N 15 120.539 0.050 . 1 . . . . 215 VAL N . 17852 1 1005 . 1 1 216 216 TRP H H 1 8.406 0.005 . 1 . . . . 216 TRP HN . 17852 1 1006 . 1 1 216 216 TRP C C 13 178.619 0.050 . 1 . . . . 216 TRP CO . 17852 1 1007 . 1 1 216 216 TRP CA C 13 60.552 0.050 . 1 . . . . 216 TRP CA . 17852 1 1008 . 1 1 216 216 TRP CB C 13 29.039 0.050 . 1 . . . . 216 TRP CB . 17852 1 1009 . 1 1 216 216 TRP N N 15 120.760 0.050 . 1 . . . . 216 TRP N . 17852 1 1010 . 1 1 217 217 LEU H H 1 8.152 0.005 . 1 . . . . 217 LEU HN . 17852 1 1011 . 1 1 217 217 LEU C C 13 179.891 0.050 . 1 . . . . 217 LEU CO . 17852 1 1012 . 1 1 217 217 LEU CA C 13 56.971 0.050 . 1 . . . . 217 LEU CA . 17852 1 1013 . 1 1 217 217 LEU CB C 13 40.956 0.050 . 1 . . . . 217 LEU CB . 17852 1 1014 . 1 1 217 217 LEU N N 15 117.087 0.050 . 1 . . . . 217 LEU N . 17852 1 1015 . 1 1 218 218 GLN H H 1 7.809 0.005 . 1 . . . . 218 GLN HN . 17852 1 1016 . 1 1 218 218 GLN C C 13 177.726 0.050 . 1 . . . . 218 GLN CO . 17852 1 1017 . 1 1 218 218 GLN CA C 13 57.172 0.050 . 1 . . . . 218 GLN CA . 17852 1 1018 . 1 1 218 218 GLN CB C 13 28.008 0.050 . 1 . . . . 218 GLN CB . 17852 1 1019 . 1 1 218 218 GLN N N 15 118.366 0.050 . 1 . . . . 218 GLN N . 17852 1 1020 . 1 1 219 219 LYS H H 1 7.513 0.005 . 1 . . . . 219 LYS HN . 17852 1 1021 . 1 1 219 219 LYS C C 13 176.539 0.050 . 1 . . . . 219 LYS CO . 17852 1 1022 . 1 1 219 219 LYS CA C 13 55.347 0.050 . 1 . . . . 219 LYS CA . 17852 1 1023 . 1 1 219 219 LYS CB C 13 31.451 0.050 . 1 . . . . 219 LYS CB . 17852 1 1024 . 1 1 219 219 LYS N N 15 117.830 0.050 . 1 . . . . 219 LYS N . 17852 1 1025 . 1 1 220 220 GLN H H 1 7.610 0.005 . 1 . . . . 220 GLN HN . 17852 1 1026 . 1 1 220 220 GLN C C 13 175.016 0.050 . 1 . . . . 220 GLN CO . 17852 1 1027 . 1 1 220 220 GLN CA C 13 55.148 0.050 . 1 . . . . 220 GLN CA . 17852 1 1028 . 1 1 220 220 GLN CB C 13 27.771 0.050 . 1 . . . . 220 GLN CB . 17852 1 1029 . 1 1 220 220 GLN N N 15 119.875 0.050 . 1 . . . . 220 GLN N . 17852 1 1030 . 1 1 221 221 LYS H H 1 7.520 0.005 . 1 . . . . 221 LYS HN . 17852 1 1031 . 1 1 221 221 LYS C C 13 181.490 0.050 . 1 . . . . 221 LYS CO . 17852 1 1032 . 1 1 221 221 LYS CA C 13 57.164 0.050 . 1 . . . . 221 LYS CA . 17852 1 1033 . 1 1 221 221 LYS CB C 13 32.332 0.050 . 1 . . . . 221 LYS CB . 17852 1 1034 . 1 1 221 221 LYS N N 15 127.373 0.050 . 1 . . . . 221 LYS N . 17852 1 1035 . 2 2 1 1 BEF F1 F 19 -150.2 0.050 . 1 . . . . . BEF F1 . 17852 1 1036 . 2 2 1 1 BEF F2 F 19 -150.6 0.050 . 1 . . . . . BEF F2 . 17852 1 stop_ save_