data_7234 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 7234 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'Investigation of beta phosphoglucomutase in the open state' 'Structure analysis' 'The data from the entry was used to determine the backbone assignment of beta phosphoglucomutase' 7234 1 2 'Investigation of beta phosphoglucomutase in a ternary complex with glucose-6-phosphate and MgF3-' 'Structure analysis' ; The data from the entry was used to determine the backbone assignment and 19F-1H NOEs for a structural study of the beta phosphoglucomutase glucose-6-phosphate MgF3- ternary complex ; 7234 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID . 'active site' 7234 1 . 'MgF3- transition state analogue' 7234 1 . 'NOE directed docking of fluoride ions' 7234 1 stop_ loop_ _Study_entry_list.Study_ID _Study_entry_list.BMRB_accession_code _Study_entry_list.BMRB_entry_description _Study_entry_list.Details _Study_entry_list.Entry_ID _Study_entry_list.Study_list_ID . 1 'Assigned chemical shift entry' 'Backbone 1H, 15N and 13C chemical shift assignments' 7234 1 . 2 'Assigned chemical shift entry' 'Backbone 1H, 15N and 13C chemical shift assignments and 19F assignment for MgF3-' 7234 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7234 _Entry.Title ; Backbone 1H, 15N, and 13C assignments for beta phosphoglucomutase in a ternary complex with glucose-6-phosphate and MgF3- ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-07-13 _Entry.Accession_date 2006-07-14 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details ; Also included is the assignment of the three 19F resonances present in the ternary complex of beta phosphoglucomutase glucose-6-phosphate and MgF3- ; _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Nicola Baxter . J. . 7234 2 Jonathan Waltho . P. . 7234 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7234 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 646 7234 '15N chemical shifts' 210 7234 '1H chemical shifts' 210 7234 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 2 . . 2007-09-20 2006-07-13 update author 'complete entry citation' 7234 1 . . 2006-09-08 2006-07-13 original author 'original release' 7234 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID . 7235 'open form' 7234 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 7234 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16990434 _Citation.Full_citation . _Citation.Title 'A trojan horse transition state analogue generated by MgF3- formation in an enzyme active site' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 103 _Citation.Journal_issue 40 _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 14732 _Citation.Page_last 14737 _Citation.Year 2006 _Citation.Details 'The first three authors contributed equally to this publication' loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Nicola Baxter . J. . 7234 1 2 Luis Olguin . F. . 7234 1 3 Marko Golicnik . . . 7234 1 4 Guoqiang Feng . . . 7234 1 5 Andrea Hounslow . M. . 7234 1 6 Wolfgang Bermel . . . 7234 1 7 G. Blackburn . Michael . 7234 1 8 Florian Hollfelder . . . 7234 1 9 Jonathan Waltho . P. . 7234 1 10 Nicholas Williams . H. . 7234 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'active site' 7234 1 'MgF3- transition state analogue' 7234 1 'NOE directed docking of fluoride ions' 7234 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7234 _Assembly.ID 1 _Assembly.Name 'beta phosphoglucomutase' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 25000 _Assembly.Enzyme_commission_number 5.4.2.6 _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID protein 7234 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'beta phosphoglucomutase' 1 $beta_phosphoglucomutase . . yes native no no . 'catalytic unit' . 7234 1 2 glucose-6-phosphate 2 $BG6 . . no native no no . 'catalytic unit' . 7234 1 3 'magnesium trifluoride ion' 3 $MGF . . no native no no . 'catalytic unit' . 7234 1 stop_ loop_ _Assembly_systematic_name.Name _Assembly_systematic_name.Naming_system _Assembly_systematic_name.Entry_ID _Assembly_systematic_name.Assembly_ID 'beta phosphoglucomutase' . 7234 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Slow exchange' 7234 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID mutase 7234 1 stop_ loop_ _Assembly_keyword.Keyword _Assembly_keyword.Entry_ID _Assembly_keyword.Assembly_ID 'open conformation' 7234 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_beta_phosphoglucomutase _Entity.Sf_category entity _Entity.Sf_framecode beta_phosphoglucomutase _Entity.Entry_ID 7234 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'beta phosphoglucomutase' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MFKAVLFDLDGVITDTAEYH FRAWKALAEEIGINGVDRQF NEQLKGVSREDSLQKILDLA DKKVSAEEFKELAKRKNDNY VKMIQDVSPADVYPGILQLL KDLRSNKIKIALASASKNGP FLLERMNLTGYFDAIADPAE VAASKPAPDIFIAAAHAVGV APSESIGLEDSQAGIQAIKD SGALPIGVGRPEDLGDDIVI VPDTSHYTLEFLKEVWLQKQ K ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 221 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 25000 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; A single catalytic magnsium ion is present in the protein. This is a ternary complex composed of beta phosphoglucomutase, glucose-6-phosphate and MgF3- forming a closed protein conformation and a transition state analogue. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15467 . beta_phosphoglucomutase . . . . . 100.00 221 100.00 100.00 2.73e-156 . . . . 7234 1 2 no BMRB 16409 . beta_phosphoglucomutase . . . . . 100.00 221 100.00 100.00 2.73e-156 . . . . 7234 1 3 no BMRB 17851 . beta_phosphoglucomutase . . . . . 100.00 221 100.00 100.00 2.73e-156 . . . . 7234 1 4 no BMRB 17852 . beta_phosphoglucomutase . . . . . 100.00 221 100.00 100.00 2.73e-156 . . . . 7234 1 5 no BMRB 7235 . beta_phosphoglucomutase . . . . . 100.00 221 100.00 100.00 2.73e-156 . . . . 7234 1 6 no PDB 1LVH . "The Structure Of Phosphorylated Beta-phosphoglucomutase From Lactoccocus Lactis To 2.3 Angstrom Resolution" . . . . . 100.00 221 99.55 99.55 2.33e-155 . . . . 7234 1 7 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 2.73e-156 . . . . 7234 1 8 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 2.73e-156 . . . . 7234 1 9 no PDB 1Z4N . "Structure Of Beta-phosphoglucomutase With Inhibitor Bound Alpha-galactose 1-phosphate Cocrystallized With Fluoride" . . . . . 100.00 221 100.00 100.00 2.73e-156 . . . . 7234 1 10 no PDB 1Z4O . "Structure Of Beta-Phosphoglucomutase With Inhibitor Bound Alpha-Galactose 1-Phosphate" . . . . . 100.00 221 100.00 100.00 2.73e-156 . . . . 7234 1 11 no PDB 1ZOL . "Native Beta-Pgm" . . . . . 100.00 221 100.00 100.00 2.73e-156 . . . . 7234 1 12 no PDB 2WF5 . "Structure Of Beta-Phosphoglucomutase Inhibited With Glucose- 6-Phospahte And Trifluoromagnesate" . . . . . 100.00 221 100.00 100.00 2.73e-156 . . . . 7234 1 13 no PDB 2WF6 . "Structure Of Beta-Phosphoglucomutase Inhibited With Glucose- 6-Phospahte And Aluminium Tetrafluoride" . . . . . 100.00 221 100.00 100.00 2.73e-156 . . . . 7234 1 14 no PDB 2WF7 . "Structure Of Beta-phosphoglucomutase Inhibited With Glucose- 6-phosphonate And Aluminium Tetrafluoride" . . . . . 100.00 221 100.00 100.00 2.73e-156 . . . . 7234 1 15 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 2.73e-156 . . . . 7234 1 16 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 2.73e-156 . . . . 7234 1 17 no PDB 2WFA . "Structure Of Beta-Phosphoglucomutase Inhibited With Beryllium Trifluoride, In An Open Conformation." . . . . . 100.00 221 100.00 100.00 2.73e-156 . . . . 7234 1 18 no PDB 2WHE . "Structure Of Native Beta-Phosphoglucomutase In An Open Conformation Without Bound Ligands." . . . . . 100.00 221 100.00 100.00 2.73e-156 . . . . 7234 1 19 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 5.35e-155 . . . . 7234 1 20 no PDB 3ZI4 . "The Structure Of Beta-phosphoglucomutase Inhibited With Glucose-6-phospahte And Scandium Tetrafluoride" . . . . . 100.00 221 100.00 100.00 2.73e-156 . . . . 7234 1 21 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 2.73e-156 . . . . 7234 1 22 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 2.73e-156 . . . . 7234 1 23 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 2.73e-156 . . . . 7234 1 24 no DBJ BAL50396 . "beta-phosphoglucomutase [Lactococcus lactis subsp. lactis IO-1]" . . . . . 100.00 221 100.00 100.00 2.73e-156 . . . . 7234 1 25 no EMBL CAA94734 . "beta-phosphoglucomutase [Lactococcus lactis]" . . . . . 100.00 221 100.00 100.00 2.73e-156 . . . . 7234 1 26 no EMBL CDG03643 . "Beta-phosphoglucomutase [Lactococcus lactis subsp. lactis A12]" . . . . . 100.00 221 99.55 99.55 3.65e-155 . . . . 7234 1 27 no EMBL CDI46177 . "Beta-phosphoglucomutase [Lactococcus lactis subsp. lactis Dephy 1]" . . . . . 100.00 221 100.00 100.00 2.73e-156 . . . . 7234 1 28 no GB AAK04527 . "beta-phosphoglucomutase [Lactococcus lactis subsp. lactis Il1403]" . . . . . 100.00 221 99.10 100.00 1.28e-154 . . . . 7234 1 29 no GB ADA64250 . "Beta-phosphoglucomutase [Lactococcus lactis subsp. lactis KF147]" . . . . . 100.00 221 100.00 100.00 2.73e-156 . . . . 7234 1 30 no GB ADZ63078 . "beta-phosphoglucomutase [Lactococcus lactis subsp. lactis CV56]" . . . . . 100.00 221 99.55 100.00 3.20e-155 . . . . 7234 1 31 no GB AEE43918 . "beta-phosphoglucomutase [synthetic construct]" . . . . . 100.00 221 99.10 100.00 1.28e-154 . . . . 7234 1 32 no GB AGY43735 . "beta-phosphoglucomutase [Lactococcus lactis subsp. lactis KLDS 4.0325]" . . . . . 100.00 221 98.64 100.00 2.82e-154 . . . . 7234 1 33 no REF NP_266585 . "beta-phosphoglucomutase [Lactococcus lactis subsp. lactis Il1403]" . . . . . 100.00 221 99.10 100.00 1.28e-154 . . . . 7234 1 34 no REF WP_003131530 . "beta-phosphoglucomutase [Lactococcus lactis]" . . . . . 100.00 221 99.55 100.00 3.20e-155 . . . . 7234 1 35 no REF WP_010905331 . "beta-phosphoglucomutase [Lactococcus lactis]" . . . . . 100.00 221 99.10 100.00 1.28e-154 . . . . 7234 1 36 no REF WP_012897250 . "beta-phosphoglucomutase [Lactococcus lactis]" . . . . . 100.00 221 100.00 100.00 2.73e-156 . . . . 7234 1 37 no REF WP_021469610 . "beta-phosphoglucomutase [Lactococcus lactis]" . . . . . 100.00 221 99.55 99.55 4.49e-155 . . . . 7234 1 38 no SP P71447 . "RecName: Full=Beta-phosphoglucomutase; Short=Beta-PGM [Lactococcus lactis subsp. lactis Il1403]" . . . . . 100.00 221 99.10 100.00 1.28e-154 . . . . 7234 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'inhibited mutase' 7234 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'beta phosphoglucomutase closed conformation' . 7234 1 'beta phosphoglucomutase, glucose-6-phosphate, MgF3- ternary complex' . 7234 1 'MgF3- transition state analogue' . 7234 1 stop_ loop_ _Entity_keyword.Keyword _Entity_keyword.Entry_ID _Entity_keyword.Entity_ID closed 7234 1 'MgF3- transition state analogue' 7234 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 . 7234 1 2 . PHE . 7234 1 3 . LYS . 7234 1 4 . ALA . 7234 1 5 . VAL . 7234 1 6 . LEU . 7234 1 7 . PHE . 7234 1 8 . ASP . 7234 1 9 . LEU . 7234 1 10 . ASP . 7234 1 11 . GLY . 7234 1 12 . VAL . 7234 1 13 . ILE . 7234 1 14 . THR . 7234 1 15 . ASP . 7234 1 16 . THR . 7234 1 17 . ALA . 7234 1 18 . GLU . 7234 1 19 . TYR . 7234 1 20 . HIS . 7234 1 21 . PHE . 7234 1 22 . ARG . 7234 1 23 . ALA . 7234 1 24 . TRP . 7234 1 25 . LYS . 7234 1 26 . ALA . 7234 1 27 . LEU . 7234 1 28 . ALA . 7234 1 29 . GLU . 7234 1 30 . GLU . 7234 1 31 . ILE . 7234 1 32 . GLY . 7234 1 33 . ILE . 7234 1 34 . ASN . 7234 1 35 . GLY . 7234 1 36 . VAL . 7234 1 37 . ASP . 7234 1 38 . ARG . 7234 1 39 . GLN . 7234 1 40 . PHE . 7234 1 41 . ASN . 7234 1 42 . GLU . 7234 1 43 . GLN . 7234 1 44 . LEU . 7234 1 45 . LYS . 7234 1 46 . GLY . 7234 1 47 . VAL . 7234 1 48 . SER . 7234 1 49 . ARG . 7234 1 50 . GLU . 7234 1 51 . ASP . 7234 1 52 . SER . 7234 1 53 . LEU . 7234 1 54 . GLN . 7234 1 55 . LYS . 7234 1 56 . ILE . 7234 1 57 . LEU . 7234 1 58 . ASP . 7234 1 59 . LEU . 7234 1 60 . ALA . 7234 1 61 . ASP . 7234 1 62 . LYS . 7234 1 63 . LYS . 7234 1 64 . VAL . 7234 1 65 . SER . 7234 1 66 . ALA . 7234 1 67 . GLU . 7234 1 68 . GLU . 7234 1 69 . PHE . 7234 1 70 . LYS . 7234 1 71 . GLU . 7234 1 72 . LEU . 7234 1 73 . ALA . 7234 1 74 . LYS . 7234 1 75 . ARG . 7234 1 76 . LYS . 7234 1 77 . ASN . 7234 1 78 . ASP . 7234 1 79 . ASN . 7234 1 80 . TYR . 7234 1 81 . VAL . 7234 1 82 . LYS . 7234 1 83 . MET . 7234 1 84 . ILE . 7234 1 85 . GLN . 7234 1 86 . ASP . 7234 1 87 . VAL . 7234 1 88 . SER . 7234 1 89 . PRO . 7234 1 90 . ALA . 7234 1 91 . ASP . 7234 1 92 . VAL . 7234 1 93 . TYR . 7234 1 94 . PRO . 7234 1 95 . GLY . 7234 1 96 . ILE . 7234 1 97 . LEU . 7234 1 98 . GLN . 7234 1 99 . LEU . 7234 1 100 . LEU . 7234 1 101 . LYS . 7234 1 102 . ASP . 7234 1 103 . LEU . 7234 1 104 . ARG . 7234 1 105 . SER . 7234 1 106 . ASN . 7234 1 107 . LYS . 7234 1 108 . ILE . 7234 1 109 . LYS . 7234 1 110 . ILE . 7234 1 111 . ALA . 7234 1 112 . LEU . 7234 1 113 . ALA . 7234 1 114 . SER . 7234 1 115 . ALA . 7234 1 116 . SER . 7234 1 117 . LYS . 7234 1 118 . ASN . 7234 1 119 . GLY . 7234 1 120 . PRO . 7234 1 121 . PHE . 7234 1 122 . LEU . 7234 1 123 . LEU . 7234 1 124 . GLU . 7234 1 125 . ARG . 7234 1 126 . MET . 7234 1 127 . ASN . 7234 1 128 . LEU . 7234 1 129 . THR . 7234 1 130 . GLY . 7234 1 131 . TYR . 7234 1 132 . PHE . 7234 1 133 . ASP . 7234 1 134 . ALA . 7234 1 135 . ILE . 7234 1 136 . ALA . 7234 1 137 . ASP . 7234 1 138 . PRO . 7234 1 139 . ALA . 7234 1 140 . GLU . 7234 1 141 . VAL . 7234 1 142 . ALA . 7234 1 143 . ALA . 7234 1 144 . SER . 7234 1 145 . LYS . 7234 1 146 . PRO . 7234 1 147 . ALA . 7234 1 148 . PRO . 7234 1 149 . ASP . 7234 1 150 . ILE . 7234 1 151 . PHE . 7234 1 152 . ILE . 7234 1 153 . ALA . 7234 1 154 . ALA . 7234 1 155 . ALA . 7234 1 156 . HIS . 7234 1 157 . ALA . 7234 1 158 . VAL . 7234 1 159 . GLY . 7234 1 160 . VAL . 7234 1 161 . ALA . 7234 1 162 . PRO . 7234 1 163 . SER . 7234 1 164 . GLU . 7234 1 165 . SER . 7234 1 166 . ILE . 7234 1 167 . GLY . 7234 1 168 . LEU . 7234 1 169 . GLU . 7234 1 170 . ASP . 7234 1 171 . SER . 7234 1 172 . GLN . 7234 1 173 . ALA . 7234 1 174 . GLY . 7234 1 175 . ILE . 7234 1 176 . GLN . 7234 1 177 . ALA . 7234 1 178 . ILE . 7234 1 179 . LYS . 7234 1 180 . ASP . 7234 1 181 . SER . 7234 1 182 . GLY . 7234 1 183 . ALA . 7234 1 184 . LEU . 7234 1 185 . PRO . 7234 1 186 . ILE . 7234 1 187 . GLY . 7234 1 188 . VAL . 7234 1 189 . GLY . 7234 1 190 . ARG . 7234 1 191 . PRO . 7234 1 192 . GLU . 7234 1 193 . ASP . 7234 1 194 . LEU . 7234 1 195 . GLY . 7234 1 196 . ASP . 7234 1 197 . ASP . 7234 1 198 . ILE . 7234 1 199 . VAL . 7234 1 200 . ILE . 7234 1 201 . VAL . 7234 1 202 . PRO . 7234 1 203 . ASP . 7234 1 204 . THR . 7234 1 205 . SER . 7234 1 206 . HIS . 7234 1 207 . TYR . 7234 1 208 . THR . 7234 1 209 . LEU . 7234 1 210 . GLU . 7234 1 211 . PHE . 7234 1 212 . LEU . 7234 1 213 . LYS . 7234 1 214 . GLU . 7234 1 215 . VAL . 7234 1 216 . TRP . 7234 1 217 . LEU . 7234 1 218 . GLN . 7234 1 219 . LYS . 7234 1 220 . GLN . 7234 1 221 . LYS . 7234 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 7234 1 . PHE 2 2 7234 1 . LYS 3 3 7234 1 . ALA 4 4 7234 1 . VAL 5 5 7234 1 . LEU 6 6 7234 1 . PHE 7 7 7234 1 . ASP 8 8 7234 1 . LEU 9 9 7234 1 . ASP 10 10 7234 1 . GLY 11 11 7234 1 . VAL 12 12 7234 1 . ILE 13 13 7234 1 . THR 14 14 7234 1 . ASP 15 15 7234 1 . THR 16 16 7234 1 . ALA 17 17 7234 1 . GLU 18 18 7234 1 . TYR 19 19 7234 1 . HIS 20 20 7234 1 . PHE 21 21 7234 1 . ARG 22 22 7234 1 . ALA 23 23 7234 1 . TRP 24 24 7234 1 . LYS 25 25 7234 1 . ALA 26 26 7234 1 . LEU 27 27 7234 1 . ALA 28 28 7234 1 . GLU 29 29 7234 1 . GLU 30 30 7234 1 . ILE 31 31 7234 1 . GLY 32 32 7234 1 . ILE 33 33 7234 1 . ASN 34 34 7234 1 . GLY 35 35 7234 1 . VAL 36 36 7234 1 . ASP 37 37 7234 1 . ARG 38 38 7234 1 . GLN 39 39 7234 1 . PHE 40 40 7234 1 . ASN 41 41 7234 1 . GLU 42 42 7234 1 . GLN 43 43 7234 1 . LEU 44 44 7234 1 . LYS 45 45 7234 1 . GLY 46 46 7234 1 . VAL 47 47 7234 1 . SER 48 48 7234 1 . ARG 49 49 7234 1 . GLU 50 50 7234 1 . ASP 51 51 7234 1 . SER 52 52 7234 1 . LEU 53 53 7234 1 . GLN 54 54 7234 1 . LYS 55 55 7234 1 . ILE 56 56 7234 1 . LEU 57 57 7234 1 . ASP 58 58 7234 1 . LEU 59 59 7234 1 . ALA 60 60 7234 1 . ASP 61 61 7234 1 . LYS 62 62 7234 1 . LYS 63 63 7234 1 . VAL 64 64 7234 1 . SER 65 65 7234 1 . ALA 66 66 7234 1 . GLU 67 67 7234 1 . GLU 68 68 7234 1 . PHE 69 69 7234 1 . LYS 70 70 7234 1 . GLU 71 71 7234 1 . LEU 72 72 7234 1 . ALA 73 73 7234 1 . LYS 74 74 7234 1 . ARG 75 75 7234 1 . LYS 76 76 7234 1 . ASN 77 77 7234 1 . ASP 78 78 7234 1 . ASN 79 79 7234 1 . TYR 80 80 7234 1 . VAL 81 81 7234 1 . LYS 82 82 7234 1 . MET 83 83 7234 1 . ILE 84 84 7234 1 . GLN 85 85 7234 1 . ASP 86 86 7234 1 . VAL 87 87 7234 1 . SER 88 88 7234 1 . PRO 89 89 7234 1 . ALA 90 90 7234 1 . ASP 91 91 7234 1 . VAL 92 92 7234 1 . TYR 93 93 7234 1 . PRO 94 94 7234 1 . GLY 95 95 7234 1 . ILE 96 96 7234 1 . LEU 97 97 7234 1 . GLN 98 98 7234 1 . LEU 99 99 7234 1 . LEU 100 100 7234 1 . LYS 101 101 7234 1 . ASP 102 102 7234 1 . LEU 103 103 7234 1 . ARG 104 104 7234 1 . SER 105 105 7234 1 . ASN 106 106 7234 1 . LYS 107 107 7234 1 . ILE 108 108 7234 1 . LYS 109 109 7234 1 . ILE 110 110 7234 1 . ALA 111 111 7234 1 . LEU 112 112 7234 1 . ALA 113 113 7234 1 . SER 114 114 7234 1 . ALA 115 115 7234 1 . SER 116 116 7234 1 . LYS 117 117 7234 1 . ASN 118 118 7234 1 . GLY 119 119 7234 1 . PRO 120 120 7234 1 . PHE 121 121 7234 1 . LEU 122 122 7234 1 . LEU 123 123 7234 1 . GLU 124 124 7234 1 . ARG 125 125 7234 1 . MET 126 126 7234 1 . ASN 127 127 7234 1 . LEU 128 128 7234 1 . THR 129 129 7234 1 . GLY 130 130 7234 1 . TYR 131 131 7234 1 . PHE 132 132 7234 1 . ASP 133 133 7234 1 . ALA 134 134 7234 1 . ILE 135 135 7234 1 . ALA 136 136 7234 1 . ASP 137 137 7234 1 . PRO 138 138 7234 1 . ALA 139 139 7234 1 . GLU 140 140 7234 1 . VAL 141 141 7234 1 . ALA 142 142 7234 1 . ALA 143 143 7234 1 . SER 144 144 7234 1 . LYS 145 145 7234 1 . PRO 146 146 7234 1 . ALA 147 147 7234 1 . PRO 148 148 7234 1 . ASP 149 149 7234 1 . ILE 150 150 7234 1 . PHE 151 151 7234 1 . ILE 152 152 7234 1 . ALA 153 153 7234 1 . ALA 154 154 7234 1 . ALA 155 155 7234 1 . HIS 156 156 7234 1 . ALA 157 157 7234 1 . VAL 158 158 7234 1 . GLY 159 159 7234 1 . VAL 160 160 7234 1 . ALA 161 161 7234 1 . PRO 162 162 7234 1 . SER 163 163 7234 1 . GLU 164 164 7234 1 . SER 165 165 7234 1 . ILE 166 166 7234 1 . GLY 167 167 7234 1 . LEU 168 168 7234 1 . GLU 169 169 7234 1 . ASP 170 170 7234 1 . SER 171 171 7234 1 . GLN 172 172 7234 1 . ALA 173 173 7234 1 . GLY 174 174 7234 1 . ILE 175 175 7234 1 . GLN 176 176 7234 1 . ALA 177 177 7234 1 . ILE 178 178 7234 1 . LYS 179 179 7234 1 . ASP 180 180 7234 1 . SER 181 181 7234 1 . GLY 182 182 7234 1 . ALA 183 183 7234 1 . LEU 184 184 7234 1 . PRO 185 185 7234 1 . ILE 186 186 7234 1 . GLY 187 187 7234 1 . VAL 188 188 7234 1 . GLY 189 189 7234 1 . ARG 190 190 7234 1 . PRO 191 191 7234 1 . GLU 192 192 7234 1 . ASP 193 193 7234 1 . LEU 194 194 7234 1 . GLY 195 195 7234 1 . ASP 196 196 7234 1 . ASP 197 197 7234 1 . ILE 198 198 7234 1 . VAL 199 199 7234 1 . ILE 200 200 7234 1 . VAL 201 201 7234 1 . PRO 202 202 7234 1 . ASP 203 203 7234 1 . THR 204 204 7234 1 . SER 205 205 7234 1 . HIS 206 206 7234 1 . TYR 207 207 7234 1 . THR 208 208 7234 1 . LEU 209 209 7234 1 . GLU 210 210 7234 1 . PHE 211 211 7234 1 . LEU 212 212 7234 1 . LYS 213 213 7234 1 . GLU 214 214 7234 1 . VAL 215 215 7234 1 . TRP 216 216 7234 1 . LEU 217 217 7234 1 . GLN 218 218 7234 1 . LYS 219 219 7234 1 . GLN 220 220 7234 1 . LYS 221 221 7234 1 stop_ save_ save_BG6 _Entity.Sf_category entity _Entity.Sf_framecode BG6 _Entity.Entry_ID 7234 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name BG6 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID BG6 _Entity.Nonpolymer_comp_label $chem_comp_BG6 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . BG6 . 7234 2 stop_ save_ save_MGF _Entity.Sf_category entity _Entity.Sf_framecode MGF _Entity.Entry_ID 7234 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name MGF _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID MGF _Entity.Nonpolymer_comp_label $chem_comp_MGF _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MGF . 7234 3 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 7234 _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 . 1360 . no . 'Lactococcus lactis' . . Eubacteria Metazoa Lactococcus lactis lactis . . . . . . . . . . . . . . . . . . . . 7234 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 7234 _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' . 'E. coli' 'BL21 (DE3)' . . . . . . . . . . . . . . . . plasmid . . . pET-22b(+) Novagen . . . . 7234 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BG6 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BG6 _Chem_comp.Entry_ID 7234 _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 PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Sep 20 17:56:00 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 7234 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 7234 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 7234 BG6 NBSCHQHZLSJFNQ-VFUOTHLCSA-N InChIKey InChI 1.03 7234 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 7234 BG6 O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 7234 BG6 O=P(O)(O)OCC1OC(O)C(O)C(O)C1O SMILES ACDLabs 10.04 7234 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 7234 BG6 6-O-phosphono-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 7234 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 . 7234 BG6 C2 . C2 . . C . . R 0 . . . . no no . . . . 77.987 . -5.693 . 28.903 . 0.465 -0.244 -3.169 2 . 7234 BG6 O1 . O1 . . O . . N 0 . . . . no yes . . . . 79.116 . -4.226 . 27.401 . 2.763 -0.096 -2.437 3 . 7234 BG6 O5 . O5 . . O . . N 0 . . . . no no . . . . 77.755 . -5.791 . 26.470 . 1.082 -0.248 -0.830 4 . 7234 BG6 C3 . C3 . . C . . S 0 . . . . no no . . . . 77.349 . -7.078 . 29.027 . -0.959 0.204 -2.823 5 . 7234 BG6 O2 . O2 . . O . . N 0 . . . . no no . . . . 78.925 . -5.490 . 29.949 . 0.832 0.274 -4.449 6 . 7234 BG6 C4 . C4 . . C . . S 0 . . . . no no . . . . 76.402 . -7.294 . 27.844 . -1.272 -0.227 -1.386 7 . 7234 BG6 O3 . O3 . . O . . N 0 . . . . no no . . . . 76.633 . -7.175 . 30.254 . -1.888 -0.406 -3.720 8 . 7234 BG6 C5 . C5 . . C . . R 0 . . . . no no . . . . 77.167 . -7.111 . 26.530 . -0.178 0.303 -0.456 9 . 7234 BG6 O4 . O4 . . O . . N 0 . . . . no no . . . . 75.842 . -8.599 . 27.894 . -2.537 0.306 -0.990 10 . 7234 BG6 C6 . C6 . . C . . N 0 . . . . no no . . . . 76.281 . -7.266 . 25.305 . -0.501 -0.094 0.984 11 . 7234 BG6 O6 . O6 . . O . . N 0 . . . . no no . . . . 77.024 . -6.917 . 24.121 . 0.515 0.406 1.855 12 . 7234 BG6 P . P . . P . . N 0 . . . . no no . . . . 77.218 . -7.950 . 22.891 . 0.114 -0.047 3.347 13 . 7234 BG6 O1P . O1P . . O . . N 0 . . . . no no . . . . 77.239 . -9.292 . 23.524 . 1.222 0.486 4.386 14 . 7234 BG6 O2P . O2P . . O . . N 0 . . . . no no . . . . 78.494 . -7.421 . 22.350 . -1.321 0.573 3.729 15 . 7234 BG6 O3P . O3P . . O . . N 0 . . . . no no . . . . 76.056 . -7.676 . 22.025 . 0.046 -1.524 3.413 16 . 7234 BG6 HC1 . HC1 . . H . . N 0 . . . . no no . . . . 79.528 . -6.253 . 27.496 . 1.362 1.376 -2.070 17 . 7234 BG6 HC2 . HC2 . . H . . N 0 . . . . no no . . . . 77.179 . -4.927 . 28.983 . 0.509 -1.333 -3.190 18 . 7234 BG6 HO1 . HO1 . . H . . N 0 . . . . no no . . . . 79.544 . -4.127 . 26.558 . 3.337 0.260 -1.745 19 . 7234 BG6 HC3 . HC3 . . H . . N 0 . . . . no no . . . . 78.142 . -7.861 . 29.018 . -1.032 1.288 -2.904 20 . 7234 BG6 HO2 . HO2 . . H . . N 0 . . . . no no . . . . 78.497 . -5.589 . 30.791 . 1.732 -0.030 -4.626 21 . 7234 BG6 HC4 . HC4 . . H . . N 0 . . . . no no . . . . 75.577 . -6.545 . 27.900 . -1.302 -1.315 -1.330 22 . 7234 BG6 HO3 . HO3 . . H . . N 0 . . . . no no . . . . 76.236 . -8.035 . 30.331 . -1.655 -0.108 -4.610 23 . 7234 BG6 HC5 . HC5 . . H . . N 0 . . . . no no . . . . 77.946 . -7.908 . 26.517 . -0.135 1.390 -0.531 24 . 7234 BG6 HO4 . HO4 . . H . . N 0 . . . . no no . . . . 75.254 . -8.733 . 27.159 . -3.196 -0.052 -1.600 25 . 7234 BG6 HC61 . HC61 . . H . . N 0 . . . . no no . . . . 75.835 . -8.285 . 25.235 . -1.465 0.326 1.271 26 . 7234 BG6 HC62 . HC62 . . H . . N 0 . . . . no no . . . . 75.335 . -6.682 . 25.394 . -0.542 -1.181 1.061 27 . 7234 BG6 H1O1 . H1O1 . . H . . N 0 . . . . no no . . . . 77.352 . -9.898 . 22.801 . 0.944 0.193 5.265 28 . 7234 BG6 H2O2 . H2O2 . . H . . N 0 . . . . no no . . . . 78.607 . -8.027 . 21.627 . -1.234 1.534 3.674 29 . 7234 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 . 7234 BG6 2 . SING C1 O1 no N 2 . 7234 BG6 3 . SING C1 O5 no N 3 . 7234 BG6 4 . SING C1 HC1 no N 4 . 7234 BG6 5 . SING C2 C3 no N 5 . 7234 BG6 6 . SING C2 O2 no N 6 . 7234 BG6 7 . SING C2 HC2 no N 7 . 7234 BG6 8 . SING O1 HO1 no N 8 . 7234 BG6 9 . SING O5 C5 no N 9 . 7234 BG6 10 . SING C3 C4 no N 10 . 7234 BG6 11 . SING C3 O3 no N 11 . 7234 BG6 12 . SING C3 HC3 no N 12 . 7234 BG6 13 . SING O2 HO2 no N 13 . 7234 BG6 14 . SING C4 C5 no N 14 . 7234 BG6 15 . SING C4 O4 no N 15 . 7234 BG6 16 . SING C4 HC4 no N 16 . 7234 BG6 17 . SING O3 HO3 no N 17 . 7234 BG6 18 . SING C5 C6 no N 18 . 7234 BG6 19 . SING C5 HC5 no N 19 . 7234 BG6 20 . SING O4 HO4 no N 20 . 7234 BG6 21 . SING C6 O6 no N 21 . 7234 BG6 22 . SING C6 HC61 no N 22 . 7234 BG6 23 . SING C6 HC62 no N 23 . 7234 BG6 24 . SING O6 P no N 24 . 7234 BG6 25 . SING P O1P no N 25 . 7234 BG6 26 . SING P O2P no N 26 . 7234 BG6 27 . DOUB P O3P no N 27 . 7234 BG6 28 . SING O1P H1O1 no N 28 . 7234 BG6 29 . SING O2P H2O2 no N 29 . 7234 BG6 stop_ save_ save_chem_comp_MGF _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MGF _Chem_comp.Entry_ID 7234 _Chem_comp.ID MGF _Chem_comp.Provenance . _Chem_comp.Name TRIFLUOROMAGNESATE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code MGF _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2003-04-01 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MGF _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge -1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'F3 Mg' _Chem_comp.Formula_weight 81.300 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Sep 20 17:57:51 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID F[Mg-](F)F SMILES ACDLabs 10.04 7234 MGF F[Mg-](F)F SMILES CACTVS 3.341 7234 MGF F[Mg-](F)F SMILES 'OpenEye OEToolkits' 1.5.0 7234 MGF F[Mg-](F)F SMILES_CANONICAL CACTVS 3.341 7234 MGF F[Mg-](F)F SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7234 MGF GJOMWUHGUQLOAC-UHFFFAOYSA-K InChIKey InChI 1.03 7234 MGF InChI=1S/3FH.Mg/h3*1H;/q;;;+2/p-3 InChI InChI 1.03 7234 MGF stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID trifluoromagnesate(1-) 'SYSTEMATIC NAME' ACDLabs 10.04 7234 MGF trifluoromagnesium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7234 MGF stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID F1 . F1 . . F . . N 0 . . . . no no . . . . 23.488 . 0.965 . 5.415 . -1.790 0.024 0.001 1 . 7234 MGF MG . MG . . MG . . N -1 . . . . no no . . . . 24.189 . 0.258 . 6.812 . 0.000 0.000 -0.002 2 . 7234 MGF F2 . F2 . . F . . N 0 . . . . no no . . . . 25.202 . -0.854 . 6.726 . 0.916 1.538 0.001 3 . 7234 MGF F3 . F3 . . F . . N 0 . . . . no no . . . . 23.790 . 1.013 . 8.099 . 0.874 -1.562 0.001 4 . 7234 MGF stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING F1 MG no N 1 . 7234 MGF 2 . SING MG F2 no N 2 . 7234 MGF 3 . SING MG F3 no N 3 . 7234 MGF stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_closed_2H15N13C _Sample.Sf_category sample _Sample.Sf_framecode sample_closed_2H15N13C _Sample.Entry_ID 7234 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; beta phosphoglucomutase closed conformation with glucose-6-phosphate and MgF3- forming a transition state analogue ; _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'beta phosphoglucomutase closed conformation' '[U-2H; U-15N; U-13C]' . . 1 $beta_phosphoglucomutase . protein 1 . . mM 0.2 . . . 7234 1 2 'magnesium chloride' . . . . . . salt 5 . . mM 0.2 . . . 7234 1 3 'ammonium fluoride' . . . . . . salt 10 . . mM 0.2 . . . 7234 1 4 'sodium azide' . . . . . . 'antimicrobial agent' 2 . . mM 0.2 . . . 7234 1 5 'deuterium oxide' . . . . . . solvent 15 . . % 1 . . . 7234 1 6 'protease inhibitor' . . . . . . 'protease inhibitor' 1 . . times . . . . 7234 1 7 'potassium HEPES' . . . . . . buffer 50 . . mM 2 . . . 7234 1 8 glucose-6-phosphate . . . . . . carbohydrate 20 . . mM 1 . . . 7234 1 stop_ save_ save_sample_closed_2H15N _Sample.Sf_category sample _Sample.Sf_framecode sample_closed_2H15N _Sample.Entry_ID 7234 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; beta phosphoglucomutase closed conformation with glucose-6-phosphate and MgF3- forming a transition state analogue ; _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'beta phosphoglucomutase closed conformation' '[U-2H; U-15N]' . . 1 $beta_phosphoglucomutase . protein 1 . . mM 0.2 . . . 7234 2 2 'magnesium chloride' . . . . . . salt 5 . . mM 0.2 . . . 7234 2 3 'ammonium fluoride' . . . . . . salt 10 . . mM 0.2 . . . 7234 2 4 'sodium azide' . . . . . . 'antimicrobial agent' 2 . . mM 0.2 . . . 7234 2 5 'deuterium oxide' . . . . . . solvent 15 . . % 1 . . . 7234 2 6 'protease inhibitor' . . . . . . 'protease inhibitor' 1 . . times . . . . 7234 2 7 'potassium HEPES' . . . . . . buffer 50 . . mM 2 . . . 7234 2 8 glucose-6-phosphate . . . . . . carbohydrate 20 . . mM 1 . . . 7234 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7234 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.2 0.2 pH 7234 1 temperature 298 0.1 K 7234 1 stop_ save_ ############################ # Computer software used # ############################ save_software_xwinnmr _Software.Sf_category software _Software.Sf_framecode software_xwinnmr _Software.Entry_ID 7234 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details 'software for data acquisition' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker BioSpin Ltd' ; Banner Lane Coventry CV4 9GH ; . 7234 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data acquisition' 7234 1 stop_ save_ save_software_felix _Software.Sf_category software _Software.Sf_framecode software_felix _Software.Entry_ID 7234 _Software.ID 2 _Software.Name FELIX _Software.Version 2004 _Software.Details 'software for data processing and analysis' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Inc' ; San Diego CA USA ; . 7234 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7234 2 'data processing' 7234 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer _NMR_spectrometer.Entry_ID 7234 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 7234 _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 '15N TROSY' no . . . . . . . . . . 1 $sample_closed_2H15N13C . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7234 1 2 'TROSY ct-HNCA' no . . . . . . . . . . 1 $sample_closed_2H15N13C . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7234 1 3 'TROSY ct-HN(CO)CA' no . . . . . . . . . . 1 $sample_closed_2H15N13C . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7234 1 4 'TROSY HN(CA)CB' no . . . . . . . . . . 1 $sample_closed_2H15N13C . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7234 1 5 'TROSY HN(COCA)CB' no . . . . . . . . . . 1 $sample_closed_2H15N13C . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7234 1 6 'TROSY HN(CA)CO' no . . . . . . . . . . 1 $sample_closed_2H15N13C . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7234 1 7 'TROSY HNCO' no . . . . . . . . . . 1 $sample_closed_2H15N13C . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7234 1 8 '{19F}1H,15N-HSQC NOE difference' no . . . . . . . . . . 2 $sample_closed_2H15N . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7234 1 9 '19F 1D' no . . . . . . . . . . 2 $sample_closed_2H15N . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7234 1 stop_ save_ save_15N_TROSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 15N_TROSY _NMR_spec_expt.Entry_ID 7234 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '15N TROSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_xwinnmr _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_TROSY_ct-HNCA _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TROSY_ct-HNCA _NMR_spec_expt.Entry_ID 7234 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 'TROSY ct-HNCA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_xwinnmr _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_TROSY_ct-HN(CO)CA _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TROSY_ct-HN(CO)CA _NMR_spec_expt.Entry_ID 7234 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 'TROSY ct-HN(CO)CA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_xwinnmr _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_TROSY_HN(CA)CB _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TROSY_HN(CA)CB _NMR_spec_expt.Entry_ID 7234 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 'TROSY HN(CA)CB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_xwinnmr _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_TROSY_HN(COCA)CB _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TROSY_HN(COCA)CB _NMR_spec_expt.Entry_ID 7234 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 'TROSY HN(COCA)CB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_xwinnmr _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_TROSY_HN(CA)CO _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TROSY_HN(CA)CO _NMR_spec_expt.Entry_ID 7234 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name 'TROSY HN(CA)CO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_xwinnmr _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_TROSY_HNCO _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TROSY_HNCO _NMR_spec_expt.Entry_ID 7234 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name 'TROSY HNCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_xwinnmr _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_19F-1H-15N-HSQC_NOE_difference _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 19F-1H-15N-HSQC_NOE_difference _NMR_spec_expt.Entry_ID 7234 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '{19F}1H,15N-HSQC NOE difference' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_xwinnmr _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_19F_1D _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 19F_1D _NMR_spec_expt.Entry_ID 7234 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '19F 1D' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_xwinnmr _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7234 _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 0.0 . indirect 0.251449530 . . . 1 $citation_1 . . 1 $citation_1 7234 1 F 19 trichlorofluoromethane 'methyl fluorine' . . . . ppm 0 . indirect 0.94094008 . . . 1 $citation_1 . . 1 $citation_1 7234 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $citation_1 . . 1 $citation_1 7234 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $citation_1 . . 1 $citation_1 7234 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_chem_shift_list_closed _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_closed _Assigned_chem_shift_list.Entry_ID 7234 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 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 ; beta phosphoglucomutase closed conformation with glucose-6-phosphate and MgF3- forming a transition state analogue ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '15N TROSY' 1 $sample_closed_2H15N13C isotropic 7234 1 2 'TROSY ct-HNCA' 1 $sample_closed_2H15N13C isotropic 7234 1 3 'TROSY ct-HN(CO)CA' 1 $sample_closed_2H15N13C isotropic 7234 1 4 'TROSY HN(CA)CB' 1 $sample_closed_2H15N13C isotropic 7234 1 5 'TROSY HN(COCA)CB' 1 $sample_closed_2H15N13C isotropic 7234 1 6 'TROSY HN(CA)CO' 1 $sample_closed_2H15N13C isotropic 7234 1 7 'TROSY HNCO' 1 $sample_closed_2H15N13C isotropic 7234 1 8 '{19F}1H,15N-HSQC NOE difference' 2 $sample_closed_2H15N isotropic 7234 1 9 '19F 1D' 2 $sample_closed_2H15N isotropic 7234 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 effect' H . 0.104 0.03 7234 1 'TROSY effect' N . -0.458 0.2 7234 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_xwinnmr . . 7234 1 2 $software_felix . . 7234 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 5.266 0.005 . 1 . . . . 2 PHE HN . 7234 1 2 . 1 1 2 2 PHE C C 13 173.943 0.050 . 1 . . . . 2 PHE CO . 7234 1 3 . 1 1 2 2 PHE CA C 13 55.794 0.050 . 1 . . . . 2 PHE CA . 7234 1 4 . 1 1 2 2 PHE CB C 13 36.046 0.050 . 1 . . . . 2 PHE CB . 7234 1 5 . 1 1 2 2 PHE N N 15 117.375 0.050 . 1 . . . . 2 PHE N . 7234 1 6 . 1 1 3 3 LYS H H 1 8.746 0.005 . 1 . . . . 3 LYS HN . 7234 1 7 . 1 1 3 3 LYS C C 13 176.589 0.050 . 1 . . . . 3 LYS CO . 7234 1 8 . 1 1 3 3 LYS CA C 13 55.623 0.050 . 1 . . . . 3 LYS CA . 7234 1 9 . 1 1 3 3 LYS CB C 13 35.723 0.050 . 1 . . . . 3 LYS CB . 7234 1 10 . 1 1 3 3 LYS N N 15 116.464 0.050 . 1 . . . . 3 LYS N . 7234 1 11 . 1 1 4 4 ALA H H 1 7.658 0.005 . 1 . . . . 4 ALA HN . 7234 1 12 . 1 1 4 4 ALA C C 13 175.332 0.050 . 1 . . . . 4 ALA CO . 7234 1 13 . 1 1 4 4 ALA CA C 13 50.701 0.050 . 1 . . . . 4 ALA CA . 7234 1 14 . 1 1 4 4 ALA CB C 13 22.598 0.050 . 1 . . . . 4 ALA CB . 7234 1 15 . 1 1 4 4 ALA N N 15 121.179 0.050 . 1 . . . . 4 ALA N . 7234 1 16 . 1 1 5 5 VAL H H 1 8.674 0.005 . 1 . . . . 5 VAL HN . 7234 1 17 . 1 1 5 5 VAL C C 13 172.820 0.050 . 1 . . . . 5 VAL CO . 7234 1 18 . 1 1 5 5 VAL CA C 13 61.002 0.050 . 1 . . . . 5 VAL CA . 7234 1 19 . 1 1 5 5 VAL CB C 13 32.823 0.050 . 1 . . . . 5 VAL CB . 7234 1 20 . 1 1 5 5 VAL N N 15 120.110 0.050 . 1 . . . . 5 VAL N . 7234 1 21 . 1 1 6 6 LEU H H 1 9.353 0.005 . 1 . . . . 6 LEU HN . 7234 1 22 . 1 1 6 6 LEU C C 13 175.592 0.050 . 1 . . . . 6 LEU CO . 7234 1 23 . 1 1 6 6 LEU CA C 13 51.516 0.050 . 1 . . . . 6 LEU CA . 7234 1 24 . 1 1 6 6 LEU CB C 13 40.269 0.050 . 1 . . . . 6 LEU CB . 7234 1 25 . 1 1 6 6 LEU N N 15 126.299 0.050 . 1 . . . . 6 LEU N . 7234 1 26 . 1 1 7 7 PHE H H 1 9.580 0.005 . 1 . . . . 7 PHE HN . 7234 1 27 . 1 1 7 7 PHE C C 13 177.690 0.050 . 1 . . . . 7 PHE CO . 7234 1 28 . 1 1 7 7 PHE CA C 13 59.208 0.050 . 1 . . . . 7 PHE CA . 7234 1 29 . 1 1 7 7 PHE CB C 13 40.510 0.050 . 1 . . . . 7 PHE CB . 7234 1 30 . 1 1 7 7 PHE N N 15 123.104 0.050 . 1 . . . . 7 PHE N . 7234 1 31 . 1 1 8 8 ASP H H 1 7.397 0.005 . 1 . . . . 8 ASP HN . 7234 1 32 . 1 1 8 8 ASP C C 13 172.792 0.050 . 1 . . . . 8 ASP CO . 7234 1 33 . 1 1 8 8 ASP CA C 13 54.395 0.050 . 1 . . . . 8 ASP CA . 7234 1 34 . 1 1 8 8 ASP CB C 13 43.811 0.050 . 1 . . . . 8 ASP CB . 7234 1 35 . 1 1 8 8 ASP N N 15 122.909 0.050 . 1 . . . . 8 ASP N . 7234 1 36 . 1 1 9 9 LEU H H 1 7.840 0.005 . 1 . . . . 9 LEU HN . 7234 1 37 . 1 1 9 9 LEU C C 13 179.921 0.050 . 1 . . . . 9 LEU CO . 7234 1 38 . 1 1 9 9 LEU CA C 13 56.557 0.050 . 1 . . . . 9 LEU CA . 7234 1 39 . 1 1 9 9 LEU CB C 13 44.119 0.050 . 1 . . . . 9 LEU CB . 7234 1 40 . 1 1 9 9 LEU N N 15 120.370 0.050 . 1 . . . . 9 LEU N . 7234 1 41 . 1 1 10 10 ASP H H 1 9.708 0.005 . 1 . . . . 10 ASP HN . 7234 1 42 . 1 1 10 10 ASP C C 13 176.342 0.050 . 1 . . . . 10 ASP CO . 7234 1 43 . 1 1 10 10 ASP CA C 13 56.563 0.050 . 1 . . . . 10 ASP CA . 7234 1 44 . 1 1 10 10 ASP CB C 13 38.331 0.050 . 1 . . . . 10 ASP CB . 7234 1 45 . 1 1 10 10 ASP N N 15 124.727 0.050 . 1 . . . . 10 ASP N . 7234 1 46 . 1 1 11 11 GLY H H 1 8.852 0.005 . 1 . . . . 11 GLY HN . 7234 1 47 . 1 1 11 11 GLY C C 13 171.566 0.050 . 1 . . . . 11 GLY CO . 7234 1 48 . 1 1 11 11 GLY CA C 13 45.428 0.050 . 1 . . . . 11 GLY CA . 7234 1 49 . 1 1 11 11 GLY N N 15 117.188 0.050 . 1 . . . . 11 GLY N . 7234 1 50 . 1 1 12 12 VAL H H 1 7.805 0.005 . 1 . . . . 12 VAL HN . 7234 1 51 . 1 1 12 12 VAL C C 13 173.409 0.050 . 1 . . . . 12 VAL CO . 7234 1 52 . 1 1 12 12 VAL CA C 13 64.481 0.050 . 1 . . . . 12 VAL CA . 7234 1 53 . 1 1 12 12 VAL CB C 13 33.150 0.050 . 1 . . . . 12 VAL CB . 7234 1 54 . 1 1 12 12 VAL N N 15 119.381 0.050 . 1 . . . . 12 VAL N . 7234 1 55 . 1 1 13 13 ILE H H 1 8.728 0.005 . 1 . . . . 13 ILE HN . 7234 1 56 . 1 1 13 13 ILE C C 13 175.348 0.050 . 1 . . . . 13 ILE CO . 7234 1 57 . 1 1 13 13 ILE CA C 13 63.078 0.050 . 1 . . . . 13 ILE CA . 7234 1 58 . 1 1 13 13 ILE CB C 13 38.128 0.050 . 1 . . . . 13 ILE CB . 7234 1 59 . 1 1 13 13 ILE N N 15 115.953 0.050 . 1 . . . . 13 ILE N . 7234 1 60 . 1 1 14 14 THR H H 1 7.233 0.005 . 1 . . . . 14 THR HN . 7234 1 61 . 1 1 14 14 THR C C 13 173.189 0.050 . 1 . . . . 14 THR CO . 7234 1 62 . 1 1 14 14 THR CA C 13 59.383 0.050 . 1 . . . . 14 THR CA . 7234 1 63 . 1 1 14 14 THR CB C 13 67.631 0.050 . 1 . . . . 14 THR CB . 7234 1 64 . 1 1 14 14 THR N N 15 110.373 0.050 . 1 . . . . 14 THR N . 7234 1 65 . 1 1 15 15 ASP H H 1 8.010 0.005 . 1 . . . . 15 ASP HN . 7234 1 66 . 1 1 15 15 ASP C C 13 177.166 0.050 . 1 . . . . 15 ASP CO . 7234 1 67 . 1 1 15 15 ASP CA C 13 53.928 0.050 . 1 . . . . 15 ASP CA . 7234 1 68 . 1 1 15 15 ASP CB C 13 39.855 0.050 . 1 . . . . 15 ASP CB . 7234 1 69 . 1 1 15 15 ASP N N 15 127.718 0.050 . 1 . . . . 15 ASP N . 7234 1 70 . 1 1 16 16 THR H H 1 7.758 0.005 . 1 . . . . 16 THR HN . 7234 1 71 . 1 1 16 16 THR C C 13 178.815 0.050 . 1 . . . . 16 THR CO . 7234 1 72 . 1 1 16 16 THR CA C 13 63.498 0.050 . 1 . . . . 16 THR CA . 7234 1 73 . 1 1 16 16 THR CB C 13 65.899 0.050 . 1 . . . . 16 THR CB . 7234 1 74 . 1 1 16 16 THR N N 15 108.996 0.050 . 1 . . . . 16 THR N . 7234 1 75 . 1 1 17 17 ALA H H 1 7.186 0.005 . 1 . . . . 17 ALA HN . 7234 1 76 . 1 1 17 17 ALA C C 13 181.536 0.050 . 1 . . . . 17 ALA CO . 7234 1 77 . 1 1 17 17 ALA CA C 13 55.185 0.050 . 1 . . . . 17 ALA CA . 7234 1 78 . 1 1 17 17 ALA CB C 13 16.800 0.050 . 1 . . . . 17 ALA CB . 7234 1 79 . 1 1 17 17 ALA N N 15 124.267 0.050 . 1 . . . . 17 ALA N . 7234 1 80 . 1 1 18 18 GLU H H 1 8.078 0.005 . 1 . . . . 18 GLU HN . 7234 1 81 . 1 1 18 18 GLU C C 13 178.188 0.050 . 1 . . . . 18 GLU CO . 7234 1 82 . 1 1 18 18 GLU CA C 13 58.358 0.050 . 1 . . . . 18 GLU CA . 7234 1 83 . 1 1 18 18 GLU CB C 13 28.364 0.050 . 1 . . . . 18 GLU CB . 7234 1 84 . 1 1 18 18 GLU N N 15 122.304 0.050 . 1 . . . . 18 GLU N . 7234 1 85 . 1 1 19 19 TYR H H 1 6.604 0.005 . 1 . . . . 19 TYR HN . 7234 1 86 . 1 1 19 19 TYR C C 13 178.010 0.050 . 1 . . . . 19 TYR CO . 7234 1 87 . 1 1 19 19 TYR CA C 13 59.601 0.050 . 1 . . . . 19 TYR CA . 7234 1 88 . 1 1 19 19 TYR CB C 13 36.515 0.050 . 1 . . . . 19 TYR CB . 7234 1 89 . 1 1 19 19 TYR N N 15 118.357 0.050 . 1 . . . . 19 TYR N . 7234 1 90 . 1 1 20 20 HIS H H 1 8.433 0.005 . 1 . . . . 20 HIS HN . 7234 1 91 . 1 1 20 20 HIS C C 13 177.600 0.050 . 1 . . . . 20 HIS CO . 7234 1 92 . 1 1 20 20 HIS CA C 13 61.245 0.050 . 1 . . . . 20 HIS CA . 7234 1 93 . 1 1 20 20 HIS CB C 13 31.303 0.050 . 1 . . . . 20 HIS CB . 7234 1 94 . 1 1 20 20 HIS N N 15 120.793 0.050 . 1 . . . . 20 HIS N . 7234 1 95 . 1 1 21 21 PHE H H 1 7.801 0.005 . 1 . . . . 21 PHE HN . 7234 1 96 . 1 1 21 21 PHE C C 13 176.614 0.050 . 1 . . . . 21 PHE CO . 7234 1 97 . 1 1 21 21 PHE CA C 13 59.712 0.050 . 1 . . . . 21 PHE CA . 7234 1 98 . 1 1 21 21 PHE CB C 13 37.715 0.050 . 1 . . . . 21 PHE CB . 7234 1 99 . 1 1 21 21 PHE N N 15 117.935 0.050 . 1 . . . . 21 PHE N . 7234 1 100 . 1 1 22 22 ARG H H 1 8.405 0.005 . 1 . . . . 22 ARG HN . 7234 1 101 . 1 1 22 22 ARG C C 13 179.942 0.050 . 1 . . . . 22 ARG CO . 7234 1 102 . 1 1 22 22 ARG CA C 13 59.105 0.050 . 1 . . . . 22 ARG CA . 7234 1 103 . 1 1 22 22 ARG CB C 13 29.776 0.050 . 1 . . . . 22 ARG CB . 7234 1 104 . 1 1 22 22 ARG N N 15 117.841 0.050 . 1 . . . . 22 ARG N . 7234 1 105 . 1 1 23 23 ALA H H 1 8.565 0.005 . 1 . . . . 23 ALA HN . 7234 1 106 . 1 1 23 23 ALA C C 13 180.433 0.050 . 1 . . . . 23 ALA CO . 7234 1 107 . 1 1 23 23 ALA CA C 13 54.540 0.050 . 1 . . . . 23 ALA CA . 7234 1 108 . 1 1 23 23 ALA CB C 13 18.021 0.050 . 1 . . . . 23 ALA CB . 7234 1 109 . 1 1 23 23 ALA N N 15 122.098 0.050 . 1 . . . . 23 ALA N . 7234 1 110 . 1 1 24 24 TRP H H 1 8.900 0.005 . 1 . . . . 24 TRP HN . 7234 1 111 . 1 1 24 24 TRP C C 13 178.582 0.050 . 1 . . . . 24 TRP CO . 7234 1 112 . 1 1 24 24 TRP CA C 13 59.594 0.050 . 1 . . . . 24 TRP CA . 7234 1 113 . 1 1 24 24 TRP CB C 13 29.191 0.050 . 1 . . . . 24 TRP CB . 7234 1 114 . 1 1 24 24 TRP N N 15 121.950 0.050 . 1 . . . . 24 TRP N . 7234 1 115 . 1 1 25 25 LYS H H 1 8.932 0.005 . 1 . . . . 25 LYS HN . 7234 1 116 . 1 1 25 25 LYS C C 13 178.075 0.050 . 1 . . . . 25 LYS CO . 7234 1 117 . 1 1 25 25 LYS CA C 13 59.704 0.050 . 1 . . . . 25 LYS CA . 7234 1 118 . 1 1 25 25 LYS CB C 13 31.739 0.050 . 1 . . . . 25 LYS CB . 7234 1 119 . 1 1 25 25 LYS N N 15 120.924 0.050 . 1 . . . . 25 LYS N . 7234 1 120 . 1 1 26 26 ALA H H 1 7.687 0.005 . 1 . . . . 26 ALA HN . 7234 1 121 . 1 1 26 26 ALA C C 13 180.741 0.050 . 1 . . . . 26 ALA CO . 7234 1 122 . 1 1 26 26 ALA CA C 13 54.252 0.050 . 1 . . . . 26 ALA CA . 7234 1 123 . 1 1 26 26 ALA CB C 13 17.236 0.050 . 1 . . . . 26 ALA CB . 7234 1 124 . 1 1 26 26 ALA N N 15 119.746 0.050 . 1 . . . . 26 ALA N . 7234 1 125 . 1 1 27 27 LEU H H 1 7.583 0.005 . 1 . . . . 27 LEU HN . 7234 1 126 . 1 1 27 27 LEU C C 13 178.705 0.050 . 1 . . . . 27 LEU CO . 7234 1 127 . 1 1 27 27 LEU CA C 13 56.865 0.050 . 1 . . . . 27 LEU CA . 7234 1 128 . 1 1 27 27 LEU CB C 13 40.851 0.050 . 1 . . . . 27 LEU CB . 7234 1 129 . 1 1 27 27 LEU N N 15 121.071 0.050 . 1 . . . . 27 LEU N . 7234 1 130 . 1 1 28 28 ALA H H 1 8.635 0.005 . 1 . . . . 28 ALA HN . 7234 1 131 . 1 1 28 28 ALA C C 13 179.940 0.050 . 1 . . . . 28 ALA CO . 7234 1 132 . 1 1 28 28 ALA CA C 13 55.082 0.050 . 1 . . . . 28 ALA CA . 7234 1 133 . 1 1 28 28 ALA CB C 13 17.617 0.050 . 1 . . . . 28 ALA CB . 7234 1 134 . 1 1 28 28 ALA N N 15 121.116 0.050 . 1 . . . . 28 ALA N . 7234 1 135 . 1 1 29 29 GLU H H 1 8.332 0.005 . 1 . . . . 29 GLU HN . 7234 1 136 . 1 1 29 29 GLU C C 13 180.673 0.050 . 1 . . . . 29 GLU CO . 7234 1 137 . 1 1 29 29 GLU CA C 13 58.892 0.050 . 1 . . . . 29 GLU CA . 7234 1 138 . 1 1 29 29 GLU CB C 13 28.368 0.050 . 1 . . . . 29 GLU CB . 7234 1 139 . 1 1 29 29 GLU N N 15 117.024 0.050 . 1 . . . . 29 GLU N . 7234 1 140 . 1 1 30 30 GLU H H 1 7.928 0.005 . 1 . . . . 30 GLU HN . 7234 1 141 . 1 1 30 30 GLU C C 13 178.945 0.050 . 1 . . . . 30 GLU CO . 7234 1 142 . 1 1 30 30 GLU CA C 13 58.996 0.050 . 1 . . . . 30 GLU CA . 7234 1 143 . 1 1 30 30 GLU CB C 13 29.021 0.050 . 1 . . . . 30 GLU CB . 7234 1 144 . 1 1 30 30 GLU N N 15 121.789 0.050 . 1 . . . . 30 GLU N . 7234 1 145 . 1 1 31 31 ILE H H 1 7.603 0.005 . 1 . . . . 31 ILE HN . 7234 1 146 . 1 1 31 31 ILE C C 13 175.926 0.050 . 1 . . . . 31 ILE CO . 7234 1 147 . 1 1 31 31 ILE CA C 13 60.684 0.050 . 1 . . . . 31 ILE CA . 7234 1 148 . 1 1 31 31 ILE CB C 13 36.892 0.050 . 1 . . . . 31 ILE CB . 7234 1 149 . 1 1 31 31 ILE N N 15 111.721 0.050 . 1 . . . . 31 ILE N . 7234 1 150 . 1 1 32 32 GLY H H 1 7.550 0.005 . 1 . . . . 32 GLY HN . 7234 1 151 . 1 1 32 32 GLY C C 13 174.462 0.050 . 1 . . . . 32 GLY CO . 7234 1 152 . 1 1 32 32 GLY CA C 13 45.912 0.050 . 1 . . . . 32 GLY CA . 7234 1 153 . 1 1 32 32 GLY N N 15 109.531 0.050 . 1 . . . . 32 GLY N . 7234 1 154 . 1 1 33 33 ILE H H 1 8.404 0.005 . 1 . . . . 33 ILE HN . 7234 1 155 . 1 1 33 33 ILE C C 13 175.070 0.050 . 1 . . . . 33 ILE CO . 7234 1 156 . 1 1 33 33 ILE CA C 13 61.005 0.050 . 1 . . . . 33 ILE CA . 7234 1 157 . 1 1 33 33 ILE CB C 13 38.389 0.050 . 1 . . . . 33 ILE CB . 7234 1 158 . 1 1 33 33 ILE N N 15 123.236 0.050 . 1 . . . . 33 ILE N . 7234 1 159 . 1 1 34 34 ASN H H 1 8.483 0.005 . 1 . . . . 34 ASN HN . 7234 1 160 . 1 1 34 34 ASN C C 13 175.386 0.050 . 1 . . . . 34 ASN CO . 7234 1 161 . 1 1 34 34 ASN CA C 13 52.664 0.050 . 1 . . . . 34 ASN CA . 7234 1 162 . 1 1 34 34 ASN CB C 13 39.523 0.050 . 1 . . . . 34 ASN CB . 7234 1 163 . 1 1 34 34 ASN N N 15 126.218 0.050 . 1 . . . . 34 ASN N . 7234 1 164 . 1 1 35 35 GLY H H 1 7.758 0.005 . 1 . . . . 35 GLY HN . 7234 1 165 . 1 1 35 35 GLY C C 13 174.040 0.050 . 1 . . . . 35 GLY CO . 7234 1 166 . 1 1 35 35 GLY CA C 13 44.831 0.050 . 1 . . . . 35 GLY CA . 7234 1 167 . 1 1 35 35 GLY N N 15 106.949 0.050 . 1 . . . . 35 GLY N . 7234 1 168 . 1 1 36 36 VAL H H 1 8.647 0.005 . 1 . . . . 36 VAL HN . 7234 1 169 . 1 1 36 36 VAL C C 13 173.580 0.050 . 1 . . . . 36 VAL CO . 7234 1 170 . 1 1 36 36 VAL CA C 13 62.267 0.050 . 1 . . . . 36 VAL CA . 7234 1 171 . 1 1 36 36 VAL CB C 13 27.989 0.050 . 1 . . . . 36 VAL CB . 7234 1 172 . 1 1 36 36 VAL N N 15 123.324 0.050 . 1 . . . . 36 VAL N . 7234 1 173 . 1 1 37 37 ASP H H 1 7.505 0.005 . 1 . . . . 37 ASP HN . 7234 1 174 . 1 1 37 37 ASP C C 13 176.377 0.050 . 1 . . . . 37 ASP CO . 7234 1 175 . 1 1 37 37 ASP CA C 13 50.746 0.050 . 1 . . . . 37 ASP CA . 7234 1 176 . 1 1 37 37 ASP CB C 13 41.791 0.050 . 1 . . . . 37 ASP CB . 7234 1 177 . 1 1 37 37 ASP N N 15 126.816 0.050 . 1 . . . . 37 ASP N . 7234 1 178 . 1 1 38 38 ARG H H 1 8.395 0.005 . 1 . . . . 38 ARG HN . 7234 1 179 . 1 1 38 38 ARG C C 13 178.667 0.050 . 1 . . . . 38 ARG CO . 7234 1 180 . 1 1 38 38 ARG CA C 13 59.624 0.050 . 1 . . . . 38 ARG CA . 7234 1 181 . 1 1 38 38 ARG CB C 13 28.513 0.050 . 1 . . . . 38 ARG CB . 7234 1 182 . 1 1 38 38 ARG N N 15 118.903 0.050 . 1 . . . . 38 ARG N . 7234 1 183 . 1 1 39 39 GLN H H 1 8.007 0.005 . 1 . . . . 39 GLN HN . 7234 1 184 . 1 1 39 39 GLN C C 13 179.941 0.050 . 1 . . . . 39 GLN CO . 7234 1 185 . 1 1 39 39 GLN CA C 13 58.756 0.050 . 1 . . . . 39 GLN CA . 7234 1 186 . 1 1 39 39 GLN CB C 13 27.491 0.050 . 1 . . . . 39 GLN CB . 7234 1 187 . 1 1 39 39 GLN N N 15 119.950 0.050 . 1 . . . . 39 GLN N . 7234 1 188 . 1 1 40 40 PHE H H 1 8.882 0.005 . 1 . . . . 40 PHE HN . 7234 1 189 . 1 1 40 40 PHE C C 13 177.766 0.050 . 1 . . . . 40 PHE CO . 7234 1 190 . 1 1 40 40 PHE CA C 13 61.391 0.050 . 1 . . . . 40 PHE CA . 7234 1 191 . 1 1 40 40 PHE CB C 13 39.063 0.050 . 1 . . . . 40 PHE CB . 7234 1 192 . 1 1 40 40 PHE N N 15 125.310 0.050 . 1 . . . . 40 PHE N . 7234 1 193 . 1 1 41 41 ASN H H 1 8.625 0.005 . 1 . . . . 41 ASN HN . 7234 1 194 . 1 1 41 41 ASN C C 13 177.224 0.050 . 1 . . . . 41 ASN CO . 7234 1 195 . 1 1 41 41 ASN CA C 13 55.810 0.050 . 1 . . . . 41 ASN CA . 7234 1 196 . 1 1 41 41 ASN CB C 13 39.301 0.050 . 1 . . . . 41 ASN CB . 7234 1 197 . 1 1 41 41 ASN N N 15 114.924 0.050 . 1 . . . . 41 ASN N . 7234 1 198 . 1 1 42 42 GLU H H 1 7.432 0.005 . 1 . . . . 42 GLU HN . 7234 1 199 . 1 1 42 42 GLU C C 13 179.684 0.050 . 1 . . . . 42 GLU CO . 7234 1 200 . 1 1 42 42 GLU CA C 13 59.078 0.050 . 1 . . . . 42 GLU CA . 7234 1 201 . 1 1 42 42 GLU CB C 13 28.425 0.050 . 1 . . . . 42 GLU CB . 7234 1 202 . 1 1 42 42 GLU N N 15 118.389 0.050 . 1 . . . . 42 GLU N . 7234 1 203 . 1 1 43 43 GLN H H 1 8.076 0.005 . 1 . . . . 43 GLN HN . 7234 1 204 . 1 1 43 43 GLN C C 13 174.726 0.050 . 1 . . . . 43 GLN CO . 7234 1 205 . 1 1 43 43 GLN CA C 13 56.397 0.050 . 1 . . . . 43 GLN CA . 7234 1 206 . 1 1 43 43 GLN CB C 13 28.162 0.050 . 1 . . . . 43 GLN CB . 7234 1 207 . 1 1 43 43 GLN N N 15 116.924 0.050 . 1 . . . . 43 GLN N . 7234 1 208 . 1 1 44 44 LEU H H 1 7.074 0.005 . 1 . . . . 44 LEU HN . 7234 1 209 . 1 1 44 44 LEU C C 13 179.573 0.050 . 1 . . . . 44 LEU CO . 7234 1 210 . 1 1 44 44 LEU CA C 13 53.759 0.050 . 1 . . . . 44 LEU CA . 7234 1 211 . 1 1 44 44 LEU CB C 13 40.209 0.050 . 1 . . . . 44 LEU CB . 7234 1 212 . 1 1 44 44 LEU N N 15 115.861 0.050 . 1 . . . . 44 LEU N . 7234 1 213 . 1 1 45 45 LYS H H 1 7.161 0.005 . 1 . . . . 45 LYS HN . 7234 1 214 . 1 1 45 45 LYS C C 13 176.717 0.050 . 1 . . . . 45 LYS CO . 7234 1 215 . 1 1 45 45 LYS CA C 13 59.177 0.050 . 1 . . . . 45 LYS CA . 7234 1 216 . 1 1 45 45 LYS CB C 13 32.938 0.050 . 1 . . . . 45 LYS CB . 7234 1 217 . 1 1 45 45 LYS N N 15 122.735 0.050 . 1 . . . . 45 LYS N . 7234 1 218 . 1 1 46 46 GLY H H 1 8.826 0.005 . 1 . . . . 46 GLY HN . 7234 1 219 . 1 1 46 46 GLY C C 13 171.011 0.050 . 1 . . . . 46 GLY CO . 7234 1 220 . 1 1 46 46 GLY CA C 13 45.468 0.050 . 1 . . . . 46 GLY CA . 7234 1 221 . 1 1 46 46 GLY N N 15 111.356 0.050 . 1 . . . . 46 GLY N . 7234 1 222 . 1 1 47 47 VAL H H 1 6.954 0.005 . 1 . . . . 47 VAL HN . 7234 1 223 . 1 1 47 47 VAL C C 13 176.248 0.050 . 1 . . . . 47 VAL CO . 7234 1 224 . 1 1 47 47 VAL CA C 13 61.307 0.050 . 1 . . . . 47 VAL CA . 7234 1 225 . 1 1 47 47 VAL CB C 13 30.948 0.050 . 1 . . . . 47 VAL CB . 7234 1 226 . 1 1 47 47 VAL N N 15 116.818 0.050 . 1 . . . . 47 VAL N . 7234 1 227 . 1 1 48 48 SER H H 1 8.685 0.005 . 1 . . . . 48 SER HN . 7234 1 228 . 1 1 48 48 SER C C 13 174.366 0.050 . 1 . . . . 48 SER CO . 7234 1 229 . 1 1 48 48 SER CA C 13 58.572 0.050 . 1 . . . . 48 SER CA . 7234 1 230 . 1 1 48 48 SER CB C 13 65.343 0.050 . 1 . . . . 48 SER CB . 7234 1 231 . 1 1 48 48 SER N N 15 119.517 0.050 . 1 . . . . 48 SER N . 7234 1 232 . 1 1 49 49 ARG H H 1 8.848 0.005 . 1 . . . . 49 ARG HN . 7234 1 233 . 1 1 49 49 ARG C C 13 178.022 0.050 . 1 . . . . 49 ARG CO . 7234 1 234 . 1 1 49 49 ARG CA C 13 60.032 0.050 . 1 . . . . 49 ARG CA . 7234 1 235 . 1 1 49 49 ARG CB C 13 31.358 0.050 . 1 . . . . 49 ARG CB . 7234 1 236 . 1 1 49 49 ARG N N 15 126.549 0.050 . 1 . . . . 49 ARG N . 7234 1 237 . 1 1 50 50 GLU H H 1 8.996 0.005 . 1 . . . . 50 GLU HN . 7234 1 238 . 1 1 50 50 GLU C C 13 178.523 0.050 . 1 . . . . 50 GLU CO . 7234 1 239 . 1 1 50 50 GLU CA C 13 61.301 0.050 . 1 . . . . 50 GLU CA . 7234 1 240 . 1 1 50 50 GLU CB C 13 27.836 0.050 . 1 . . . . 50 GLU CB . 7234 1 241 . 1 1 50 50 GLU N N 15 117.101 0.050 . 1 . . . . 50 GLU N . 7234 1 242 . 1 1 51 51 ASP H H 1 7.890 0.005 . 1 . . . . 51 ASP HN . 7234 1 243 . 1 1 51 51 ASP C C 13 179.182 0.050 . 1 . . . . 51 ASP CO . 7234 1 244 . 1 1 51 51 ASP CA C 13 56.782 0.050 . 1 . . . . 51 ASP CA . 7234 1 245 . 1 1 51 51 ASP CB C 13 39.476 0.050 . 1 . . . . 51 ASP CB . 7234 1 246 . 1 1 51 51 ASP N N 15 120.173 0.050 . 1 . . . . 51 ASP N . 7234 1 247 . 1 1 52 52 SER H H 1 8.407 0.005 . 1 . . . . 52 SER HN . 7234 1 248 . 1 1 52 52 SER C C 13 173.836 0.050 . 1 . . . . 52 SER CO . 7234 1 249 . 1 1 52 52 SER CA C 13 62.163 0.050 . 1 . . . . 52 SER CA . 7234 1 250 . 1 1 52 52 SER CB C 13 63.087 0.050 . 1 . . . . 52 SER CB . 7234 1 251 . 1 1 52 52 SER N N 15 118.837 0.050 . 1 . . . . 52 SER N . 7234 1 252 . 1 1 53 53 LEU H H 1 7.173 0.005 . 1 . . . . 53 LEU HN . 7234 1 253 . 1 1 53 53 LEU C C 13 178.129 0.050 . 1 . . . . 53 LEU CO . 7234 1 254 . 1 1 53 53 LEU CA C 13 56.764 0.050 . 1 . . . . 53 LEU CA . 7234 1 255 . 1 1 53 53 LEU CB C 13 38.741 0.050 . 1 . . . . 53 LEU CB . 7234 1 256 . 1 1 53 53 LEU N N 15 121.381 0.050 . 1 . . . . 53 LEU N . 7234 1 257 . 1 1 54 54 GLN H H 1 8.196 0.005 . 1 . . . . 54 GLN HN . 7234 1 258 . 1 1 54 54 GLN C C 13 177.426 0.050 . 1 . . . . 54 GLN CO . 7234 1 259 . 1 1 54 54 GLN CA C 13 58.331 0.050 . 1 . . . . 54 GLN CA . 7234 1 260 . 1 1 54 54 GLN CB C 13 28.253 0.050 . 1 . . . . 54 GLN CB . 7234 1 261 . 1 1 54 54 GLN N N 15 117.640 0.050 . 1 . . . . 54 GLN N . 7234 1 262 . 1 1 55 55 LYS H H 1 7.666 0.005 . 1 . . . . 55 LYS HN . 7234 1 263 . 1 1 55 55 LYS C C 13 179.835 0.050 . 1 . . . . 55 LYS CO . 7234 1 264 . 1 1 55 55 LYS CA C 13 59.806 0.050 . 1 . . . . 55 LYS CA . 7234 1 265 . 1 1 55 55 LYS CB C 13 31.914 0.050 . 1 . . . . 55 LYS CB . 7234 1 266 . 1 1 55 55 LYS N N 15 118.034 0.050 . 1 . . . . 55 LYS N . 7234 1 267 . 1 1 56 56 ILE H H 1 7.535 0.005 . 1 . . . . 56 ILE HN . 7234 1 268 . 1 1 56 56 ILE C C 13 177.219 0.050 . 1 . . . . 56 ILE CO . 7234 1 269 . 1 1 56 56 ILE CA C 13 65.315 0.050 . 1 . . . . 56 ILE CA . 7234 1 270 . 1 1 56 56 ILE CB C 13 37.686 0.050 . 1 . . . . 56 ILE CB . 7234 1 271 . 1 1 56 56 ILE N N 15 121.009 0.050 . 1 . . . . 56 ILE N . 7234 1 272 . 1 1 57 57 LEU H H 1 8.454 0.005 . 1 . . . . 57 LEU HN . 7234 1 273 . 1 1 57 57 LEU C C 13 180.962 0.050 . 1 . . . . 57 LEU CO . 7234 1 274 . 1 1 57 57 LEU CA C 13 57.808 0.050 . 1 . . . . 57 LEU CA . 7234 1 275 . 1 1 57 57 LEU CB C 13 38.974 0.050 . 1 . . . . 57 LEU CB . 7234 1 276 . 1 1 57 57 LEU N N 15 119.366 0.050 . 1 . . . . 57 LEU N . 7234 1 277 . 1 1 58 58 ASP H H 1 8.647 0.005 . 1 . . . . 58 ASP HN . 7234 1 278 . 1 1 58 58 ASP C C 13 179.465 0.050 . 1 . . . . 58 ASP CO . 7234 1 279 . 1 1 58 58 ASP CA C 13 56.458 0.050 . 1 . . . . 58 ASP CA . 7234 1 280 . 1 1 58 58 ASP CB C 13 39.502 0.050 . 1 . . . . 58 ASP CB . 7234 1 281 . 1 1 58 58 ASP N N 15 119.450 0.050 . 1 . . . . 58 ASP N . 7234 1 282 . 1 1 59 59 LEU H H 1 7.664 0.005 . 1 . . . . 59 LEU HN . 7234 1 283 . 1 1 59 59 LEU C C 13 178.130 0.050 . 1 . . . . 59 LEU CO . 7234 1 284 . 1 1 59 59 LEU CA C 13 57.398 0.050 . 1 . . . . 59 LEU CA . 7234 1 285 . 1 1 59 59 LEU CB C 13 40.734 0.050 . 1 . . . . 59 LEU CB . 7234 1 286 . 1 1 59 59 LEU N N 15 123.589 0.050 . 1 . . . . 59 LEU N . 7234 1 287 . 1 1 60 60 ALA H H 1 6.997 0.005 . 1 . . . . 60 ALA HN . 7234 1 288 . 1 1 60 60 ALA C C 13 176.090 0.050 . 1 . . . . 60 ALA CO . 7234 1 289 . 1 1 60 60 ALA CA C 13 50.221 0.050 . 1 . . . . 60 ALA CA . 7234 1 290 . 1 1 60 60 ALA CB C 13 20.401 0.050 . 1 . . . . 60 ALA CB . 7234 1 291 . 1 1 60 60 ALA N N 15 118.834 0.050 . 1 . . . . 60 ALA N . 7234 1 292 . 1 1 61 61 ASP H H 1 7.894 0.005 . 1 . . . . 61 ASP HN . 7234 1 293 . 1 1 61 61 ASP C C 13 174.674 0.050 . 1 . . . . 61 ASP CO . 7234 1 294 . 1 1 61 61 ASP CA C 13 54.983 0.050 . 1 . . . . 61 ASP CA . 7234 1 295 . 1 1 61 61 ASP CB C 13 39.444 0.050 . 1 . . . . 61 ASP CB . 7234 1 296 . 1 1 61 61 ASP N N 15 120.927 0.050 . 1 . . . . 61 ASP N . 7234 1 297 . 1 1 62 62 LYS H H 1 7.878 0.005 . 1 . . . . 62 LYS HN . 7234 1 298 . 1 1 62 62 LYS C C 13 175.408 0.050 . 1 . . . . 62 LYS CO . 7234 1 299 . 1 1 62 62 LYS CA C 13 55.479 0.050 . 1 . . . . 62 LYS CA . 7234 1 300 . 1 1 62 62 LYS CB C 13 33.319 0.050 . 1 . . . . 62 LYS CB . 7234 1 301 . 1 1 62 62 LYS N N 15 118.800 0.050 . 1 . . . . 62 LYS N . 7234 1 302 . 1 1 63 63 LYS H H 1 8.508 0.005 . 1 . . . . 63 LYS HN . 7234 1 303 . 1 1 63 63 LYS C C 13 176.348 0.050 . 1 . . . . 63 LYS CO . 7234 1 304 . 1 1 63 63 LYS CA C 13 54.328 0.050 . 1 . . . . 63 LYS CA . 7234 1 305 . 1 1 63 63 LYS CB C 13 32.236 0.050 . 1 . . . . 63 LYS CB . 7234 1 306 . 1 1 63 63 LYS N N 15 126.855 0.050 . 1 . . . . 63 LYS N . 7234 1 307 . 1 1 64 64 VAL H H 1 8.417 0.005 . 1 . . . . 64 VAL HN . 7234 1 308 . 1 1 64 64 VAL C C 13 175.805 0.050 . 1 . . . . 64 VAL CO . 7234 1 309 . 1 1 64 64 VAL CA C 13 58.227 0.050 . 1 . . . . 64 VAL CA . 7234 1 310 . 1 1 64 64 VAL CB C 13 34.477 0.050 . 1 . . . . 64 VAL CB . 7234 1 311 . 1 1 64 64 VAL N N 15 116.665 0.050 . 1 . . . . 64 VAL N . 7234 1 312 . 1 1 65 65 SER H H 1 9.019 0.005 . 1 . . . . 65 SER HN . 7234 1 313 . 1 1 65 65 SER C C 13 174.602 0.050 . 1 . . . . 65 SER CO . 7234 1 314 . 1 1 65 65 SER CA C 13 57.102 0.050 . 1 . . . . 65 SER CA . 7234 1 315 . 1 1 65 65 SER CB C 13 64.755 0.050 . 1 . . . . 65 SER CB . 7234 1 316 . 1 1 65 65 SER N N 15 119.620 0.050 . 1 . . . . 65 SER N . 7234 1 317 . 1 1 66 66 ALA H H 1 8.912 0.005 . 1 . . . . 66 ALA HN . 7234 1 318 . 1 1 66 66 ALA C C 13 181.038 0.050 . 1 . . . . 66 ALA CO . 7234 1 319 . 1 1 66 66 ALA CA C 13 55.062 0.050 . 1 . . . . 66 ALA CA . 7234 1 320 . 1 1 66 66 ALA CB C 13 17.237 0.050 . 1 . . . . 66 ALA CB . 7234 1 321 . 1 1 66 66 ALA N N 15 124.311 0.050 . 1 . . . . 66 ALA N . 7234 1 322 . 1 1 67 67 GLU H H 1 8.587 0.005 . 1 . . . . 67 GLU HN . 7234 1 323 . 1 1 67 67 GLU C C 13 179.437 0.050 . 1 . . . . 67 GLU CO . 7234 1 324 . 1 1 67 67 GLU CA C 13 59.490 0.050 . 1 . . . . 67 GLU CA . 7234 1 325 . 1 1 67 67 GLU CB C 13 28.517 0.050 . 1 . . . . 67 GLU CB . 7234 1 326 . 1 1 67 67 GLU N N 15 118.027 0.050 . 1 . . . . 67 GLU N . 7234 1 327 . 1 1 68 68 GLU H H 1 7.894 0.005 . 1 . . . . 68 GLU HN . 7234 1 328 . 1 1 68 68 GLU C C 13 178.528 0.050 . 1 . . . . 68 GLU CO . 7234 1 329 . 1 1 68 68 GLU CA C 13 58.684 0.050 . 1 . . . . 68 GLU CA . 7234 1 330 . 1 1 68 68 GLU CB C 13 29.541 0.050 . 1 . . . . 68 GLU CB . 7234 1 331 . 1 1 68 68 GLU N N 15 122.977 0.050 . 1 . . . . 68 GLU N . 7234 1 332 . 1 1 69 69 PHE H H 1 8.844 0.005 . 1 . . . . 69 PHE HN . 7234 1 333 . 1 1 69 69 PHE C C 13 176.718 0.050 . 1 . . . . 69 PHE CO . 7234 1 334 . 1 1 69 69 PHE CA C 13 61.837 0.050 . 1 . . . . 69 PHE CA . 7234 1 335 . 1 1 69 69 PHE CB C 13 38.974 0.050 . 1 . . . . 69 PHE CB . 7234 1 336 . 1 1 69 69 PHE N N 15 121.589 0.050 . 1 . . . . 69 PHE N . 7234 1 337 . 1 1 70 70 LYS H H 1 7.673 0.005 . 1 . . . . 70 LYS HN . 7234 1 338 . 1 1 70 70 LYS C C 13 180.065 0.050 . 1 . . . . 70 LYS CO . 7234 1 339 . 1 1 70 70 LYS CA C 13 59.105 0.050 . 1 . . . . 70 LYS CA . 7234 1 340 . 1 1 70 70 LYS CB C 13 31.855 0.050 . 1 . . . . 70 LYS CB . 7234 1 341 . 1 1 70 70 LYS N N 15 116.359 0.050 . 1 . . . . 70 LYS N . 7234 1 342 . 1 1 71 71 GLU H H 1 7.810 0.005 . 1 . . . . 71 GLU HN . 7234 1 343 . 1 1 71 71 GLU C C 13 178.912 0.050 . 1 . . . . 71 GLU CO . 7234 1 344 . 1 1 71 71 GLU CA C 13 58.777 0.050 . 1 . . . . 71 GLU CA . 7234 1 345 . 1 1 71 71 GLU CB C 13 28.486 0.050 . 1 . . . . 71 GLU CB . 7234 1 346 . 1 1 71 71 GLU N N 15 121.217 0.050 . 1 . . . . 71 GLU N . 7234 1 347 . 1 1 72 72 LEU H H 1 8.410 0.005 . 1 . . . . 72 LEU HN . 7234 1 348 . 1 1 72 72 LEU C C 13 178.234 0.050 . 1 . . . . 72 LEU CO . 7234 1 349 . 1 1 72 72 LEU CA C 13 57.613 0.050 . 1 . . . . 72 LEU CA . 7234 1 350 . 1 1 72 72 LEU CB C 13 41.729 0.050 . 1 . . . . 72 LEU CB . 7234 1 351 . 1 1 72 72 LEU N N 15 122.131 0.050 . 1 . . . . 72 LEU N . 7234 1 352 . 1 1 73 73 ALA H H 1 7.737 0.005 . 1 . . . . 73 ALA HN . 7234 1 353 . 1 1 73 73 ALA C C 13 179.020 0.050 . 1 . . . . 73 ALA CO . 7234 1 354 . 1 1 73 73 ALA CA C 13 55.074 0.050 . 1 . . . . 73 ALA CA . 7234 1 355 . 1 1 73 73 ALA CB C 13 16.064 0.050 . 1 . . . . 73 ALA CB . 7234 1 356 . 1 1 73 73 ALA N N 15 120.686 0.050 . 1 . . . . 73 ALA N . 7234 1 357 . 1 1 74 74 LYS H H 1 7.681 0.005 . 1 . . . . 74 LYS HN . 7234 1 358 . 1 1 74 74 LYS C C 13 178.239 0.050 . 1 . . . . 74 LYS CO . 7234 1 359 . 1 1 74 74 LYS CA C 13 59.070 0.050 . 1 . . . . 74 LYS CA . 7234 1 360 . 1 1 74 74 LYS CB C 13 31.532 0.050 . 1 . . . . 74 LYS CB . 7234 1 361 . 1 1 74 74 LYS N N 15 118.934 0.050 . 1 . . . . 74 LYS N . 7234 1 362 . 1 1 75 75 ARG H H 1 8.314 0.005 . 1 . . . . 75 ARG HN . 7234 1 363 . 1 1 75 75 ARG C C 13 179.522 0.050 . 1 . . . . 75 ARG CO . 7234 1 364 . 1 1 75 75 ARG CA C 13 59.179 0.050 . 1 . . . . 75 ARG CA . 7234 1 365 . 1 1 75 75 ARG CB C 13 29.543 0.050 . 1 . . . . 75 ARG CB . 7234 1 366 . 1 1 75 75 ARG N N 15 121.463 0.050 . 1 . . . . 75 ARG N . 7234 1 367 . 1 1 76 76 LYS H H 1 7.817 0.005 . 1 . . . . 76 LYS HN . 7234 1 368 . 1 1 76 76 LYS C C 13 179.176 0.050 . 1 . . . . 76 LYS CO . 7234 1 369 . 1 1 76 76 LYS CA C 13 59.509 0.050 . 1 . . . . 76 LYS CA . 7234 1 370 . 1 1 76 76 LYS CB C 13 29.646 0.050 . 1 . . . . 76 LYS CB . 7234 1 371 . 1 1 76 76 LYS N N 15 119.720 0.050 . 1 . . . . 76 LYS N . 7234 1 372 . 1 1 77 77 ASN H H 1 8.019 0.005 . 1 . . . . 77 ASN HN . 7234 1 373 . 1 1 77 77 ASN C C 13 175.988 0.050 . 1 . . . . 77 ASN CO . 7234 1 374 . 1 1 77 77 ASN CA C 13 57.062 0.050 . 1 . . . . 77 ASN CA . 7234 1 375 . 1 1 77 77 ASN CB C 13 38.009 0.050 . 1 . . . . 77 ASN CB . 7234 1 376 . 1 1 77 77 ASN N N 15 118.747 0.050 . 1 . . . . 77 ASN N . 7234 1 377 . 1 1 78 78 ASP H H 1 8.959 0.005 . 1 . . . . 78 ASP HN . 7234 1 378 . 1 1 78 78 ASP C C 13 179.242 0.050 . 1 . . . . 78 ASP CO . 7234 1 379 . 1 1 78 78 ASP CA C 13 56.890 0.050 . 1 . . . . 78 ASP CA . 7234 1 380 . 1 1 78 78 ASP CB C 13 39.238 0.050 . 1 . . . . 78 ASP CB . 7234 1 381 . 1 1 78 78 ASP N N 15 119.419 0.050 . 1 . . . . 78 ASP N . 7234 1 382 . 1 1 79 79 ASN H H 1 7.500 0.005 . 1 . . . . 79 ASN HN . 7234 1 383 . 1 1 79 79 ASN C C 13 176.926 0.050 . 1 . . . . 79 ASN CO . 7234 1 384 . 1 1 79 79 ASN CA C 13 55.065 0.050 . 1 . . . . 79 ASN CA . 7234 1 385 . 1 1 79 79 ASN CB C 13 37.748 0.050 . 1 . . . . 79 ASN CB . 7234 1 386 . 1 1 79 79 ASN N N 15 118.902 0.050 . 1 . . . . 79 ASN N . 7234 1 387 . 1 1 80 80 TYR H H 1 8.640 0.005 . 1 . . . . 80 TYR HN . 7234 1 388 . 1 1 80 80 TYR C C 13 176.769 0.050 . 1 . . . . 80 TYR CO . 7234 1 389 . 1 1 80 80 TYR CA C 13 61.603 0.050 . 1 . . . . 80 TYR CA . 7234 1 390 . 1 1 80 80 TYR CB C 13 38.682 0.050 . 1 . . . . 80 TYR CB . 7234 1 391 . 1 1 80 80 TYR N N 15 123.255 0.050 . 1 . . . . 80 TYR N . 7234 1 392 . 1 1 81 81 VAL H H 1 8.929 0.005 . 1 . . . . 81 VAL HN . 7234 1 393 . 1 1 81 81 VAL C C 13 179.024 0.050 . 1 . . . . 81 VAL CO . 7234 1 394 . 1 1 81 81 VAL CA C 13 65.623 0.050 . 1 . . . . 81 VAL CA . 7234 1 395 . 1 1 81 81 VAL CB C 13 30.537 0.050 . 1 . . . . 81 VAL CB . 7234 1 396 . 1 1 81 81 VAL N N 15 118.330 0.050 . 1 . . . . 81 VAL N . 7234 1 397 . 1 1 82 82 LYS H H 1 7.006 0.005 . 1 . . . . 82 LYS HN . 7234 1 398 . 1 1 82 82 LYS C C 13 179.468 0.050 . 1 . . . . 82 LYS CO . 7234 1 399 . 1 1 82 82 LYS CA C 13 58.894 0.050 . 1 . . . . 82 LYS CA . 7234 1 400 . 1 1 82 82 LYS CB C 13 31.212 0.050 . 1 . . . . 82 LYS CB . 7234 1 401 . 1 1 82 82 LYS N N 15 118.927 0.050 . 1 . . . . 82 LYS N . 7234 1 402 . 1 1 83 83 MET H H 1 7.554 0.005 . 1 . . . . 83 MET HN . 7234 1 403 . 1 1 83 83 MET C C 13 178.315 0.050 . 1 . . . . 83 MET CO . 7234 1 404 . 1 1 83 83 MET CA C 13 58.367 0.050 . 1 . . . . 83 MET CA . 7234 1 405 . 1 1 83 83 MET CB C 13 32.030 0.050 . 1 . . . . 83 MET CB . 7234 1 406 . 1 1 83 83 MET N N 15 118.476 0.050 . 1 . . . . 83 MET N . 7234 1 407 . 1 1 84 84 ILE H H 1 7.074 0.005 . 1 . . . . 84 ILE HN . 7234 1 408 . 1 1 84 84 ILE C C 13 176.663 0.050 . 1 . . . . 84 ILE CO . 7234 1 409 . 1 1 84 84 ILE CA C 13 61.930 0.050 . 1 . . . . 84 ILE CA . 7234 1 410 . 1 1 84 84 ILE CB C 13 36.601 0.050 . 1 . . . . 84 ILE CB . 7234 1 411 . 1 1 84 84 ILE N N 15 108.940 0.050 . 1 . . . . 84 ILE N . 7234 1 412 . 1 1 85 85 GLN H H 1 6.938 0.005 . 1 . . . . 85 GLN HN . 7234 1 413 . 1 1 85 85 GLN C C 13 176.350 0.050 . 1 . . . . 85 GLN CO . 7234 1 414 . 1 1 85 85 GLN CA C 13 57.618 0.050 . 1 . . . . 85 GLN CA . 7234 1 415 . 1 1 85 85 GLN CB C 13 28.105 0.050 . 1 . . . . 85 GLN CB . 7234 1 416 . 1 1 85 85 GLN N N 15 117.961 0.050 . 1 . . . . 85 GLN N . 7234 1 417 . 1 1 86 86 ASP H H 1 7.725 0.005 . 1 . . . . 86 ASP HN . 7234 1 418 . 1 1 86 86 ASP C C 13 176.559 0.050 . 1 . . . . 86 ASP CO . 7234 1 419 . 1 1 86 86 ASP CA C 13 53.338 0.050 . 1 . . . . 86 ASP CA . 7234 1 420 . 1 1 86 86 ASP CB C 13 40.733 0.050 . 1 . . . . 86 ASP CB . 7234 1 421 . 1 1 86 86 ASP N N 15 115.267 0.050 . 1 . . . . 86 ASP N . 7234 1 422 . 1 1 87 87 VAL H H 1 7.086 0.005 . 1 . . . . 87 VAL HN . 7234 1 423 . 1 1 87 87 VAL C C 13 174.525 0.050 . 1 . . . . 87 VAL CO . 7234 1 424 . 1 1 87 87 VAL CA C 13 63.711 0.050 . 1 . . . . 87 VAL CA . 7234 1 425 . 1 1 87 87 VAL CB C 13 30.683 0.050 . 1 . . . . 87 VAL CB . 7234 1 426 . 1 1 87 87 VAL N N 15 124.044 0.050 . 1 . . . . 87 VAL N . 7234 1 427 . 1 1 88 88 SER H H 1 9.420 0.005 . 1 . . . . 88 SER HN . 7234 1 428 . 1 1 88 88 SER C C 13 173.845 0.050 . 1 . . . . 88 SER CO . 7234 1 429 . 1 1 88 88 SER CA C 13 56.958 0.050 . 1 . . . . 88 SER CA . 7234 1 430 . 1 1 88 88 SER CB C 13 65.466 0.050 . 1 . . . . 88 SER CB . 7234 1 431 . 1 1 88 88 SER N N 15 126.779 0.050 . 1 . . . . 88 SER N . 7234 1 432 . 1 1 89 89 PRO C C 13 177.815 0.050 . 1 . . . . 89 PRO CO . 7234 1 433 . 1 1 89 89 PRO CA C 13 65.075 0.050 . 1 . . . . 89 PRO CA . 7234 1 434 . 1 1 89 89 PRO CB C 13 30.828 0.050 . 1 . . . . 89 PRO CB . 7234 1 435 . 1 1 90 90 ALA H H 1 7.684 0.005 . 1 . . . . 90 ALA HN . 7234 1 436 . 1 1 90 90 ALA C C 13 178.029 0.050 . 1 . . . . 90 ALA CO . 7234 1 437 . 1 1 90 90 ALA CA C 13 53.179 0.050 . 1 . . . . 90 ALA CA . 7234 1 438 . 1 1 90 90 ALA CB C 13 17.673 0.050 . 1 . . . . 90 ALA CB . 7234 1 439 . 1 1 90 90 ALA N N 15 119.253 0.050 . 1 . . . . 90 ALA N . 7234 1 440 . 1 1 91 91 ASP H H 1 8.011 0.005 . 1 . . . . 91 ASP HN . 7234 1 441 . 1 1 91 91 ASP C C 13 177.532 0.050 . 1 . . . . 91 ASP CO . 7234 1 442 . 1 1 91 91 ASP CA C 13 54.889 0.050 . 1 . . . . 91 ASP CA . 7234 1 443 . 1 1 91 91 ASP CB C 13 41.319 0.050 . 1 . . . . 91 ASP CB . 7234 1 444 . 1 1 91 91 ASP N N 15 114.988 0.050 . 1 . . . . 91 ASP N . 7234 1 445 . 1 1 92 92 VAL H H 1 7.186 0.005 . 1 . . . . 92 VAL HN . 7234 1 446 . 1 1 92 92 VAL C C 13 176.667 0.050 . 1 . . . . 92 VAL CO . 7234 1 447 . 1 1 92 92 VAL CA C 13 63.839 0.050 . 1 . . . . 92 VAL CA . 7234 1 448 . 1 1 92 92 VAL CB C 13 31.123 0.050 . 1 . . . . 92 VAL CB . 7234 1 449 . 1 1 92 92 VAL N N 15 125.634 0.050 . 1 . . . . 92 VAL N . 7234 1 450 . 1 1 93 93 TYR H H 1 8.917 0.005 . 1 . . . . 93 TYR HN . 7234 1 451 . 1 1 93 93 TYR C C 13 175.614 0.050 . 1 . . . . 93 TYR CO . 7234 1 452 . 1 1 93 93 TYR CA C 13 54.010 0.050 . 1 . . . . 93 TYR CA . 7234 1 453 . 1 1 93 93 TYR CB C 13 35.811 0.050 . 1 . . . . 93 TYR CB . 7234 1 454 . 1 1 93 93 TYR N N 15 130.906 0.050 . 1 . . . . 93 TYR N . 7234 1 455 . 1 1 94 94 PRO C C 13 177.245 0.050 . 1 . . . . 94 PRO CO . 7234 1 456 . 1 1 94 94 PRO CA C 13 63.392 0.050 . 1 . . . . 94 PRO CA . 7234 1 457 . 1 1 94 94 PRO CB C 13 31.358 0.050 . 1 . . . . 94 PRO CB . 7234 1 458 . 1 1 95 95 GLY H H 1 8.369 0.005 . 1 . . . . 95 GLY HN . 7234 1 459 . 1 1 95 95 GLY C C 13 176.246 0.050 . 1 . . . . 95 GLY CO . 7234 1 460 . 1 1 95 95 GLY CA C 13 45.793 0.050 . 1 . . . . 95 GLY CA . 7234 1 461 . 1 1 95 95 GLY N N 15 111.518 0.050 . 1 . . . . 95 GLY N . 7234 1 462 . 1 1 96 96 ILE H H 1 7.150 0.005 . 1 . . . . 96 ILE HN . 7234 1 463 . 1 1 96 96 ILE C C 13 176.955 0.050 . 1 . . . . 96 ILE CO . 7234 1 464 . 1 1 96 96 ILE CA C 13 61.103 0.050 . 1 . . . . 96 ILE CA . 7234 1 465 . 1 1 96 96 ILE CB C 13 33.848 0.050 . 1 . . . . 96 ILE CB . 7234 1 466 . 1 1 96 96 ILE N N 15 121.607 0.050 . 1 . . . . 96 ILE N . 7234 1 467 . 1 1 97 97 LEU H H 1 8.736 0.005 . 1 . . . . 97 LEU HN . 7234 1 468 . 1 1 97 97 LEU C C 13 178.063 0.050 . 1 . . . . 97 LEU CO . 7234 1 469 . 1 1 97 97 LEU CA C 13 58.133 0.050 . 1 . . . . 97 LEU CA . 7234 1 470 . 1 1 97 97 LEU CB C 13 40.382 0.050 . 1 . . . . 97 LEU CB . 7234 1 471 . 1 1 97 97 LEU N N 15 121.292 0.050 . 1 . . . . 97 LEU N . 7234 1 472 . 1 1 98 98 GLN H H 1 8.650 0.005 . 1 . . . . 98 GLN HN . 7234 1 473 . 1 1 98 98 GLN C C 13 177.395 0.050 . 1 . . . . 98 GLN CO . 7234 1 474 . 1 1 98 98 GLN CA C 13 57.522 0.050 . 1 . . . . 98 GLN CA . 7234 1 475 . 1 1 98 98 GLN CB C 13 27.696 0.050 . 1 . . . . 98 GLN CB . 7234 1 476 . 1 1 98 98 GLN N N 15 117.802 0.050 . 1 . . . . 98 GLN N . 7234 1 477 . 1 1 99 99 LEU H H 1 7.856 0.005 . 1 . . . . 99 LEU HN . 7234 1 478 . 1 1 99 99 LEU C C 13 178.497 0.050 . 1 . . . . 99 LEU CO . 7234 1 479 . 1 1 99 99 LEU CA C 13 57.837 0.050 . 1 . . . . 99 LEU CA . 7234 1 480 . 1 1 99 99 LEU CB C 13 39.885 0.050 . 1 . . . . 99 LEU CB . 7234 1 481 . 1 1 99 99 LEU N N 15 119.939 0.050 . 1 . . . . 99 LEU N . 7234 1 482 . 1 1 100 100 LEU H H 1 8.265 0.005 . 1 . . . . 100 LEU HN . 7234 1 483 . 1 1 100 100 LEU C C 13 179.077 0.050 . 1 . . . . 100 LEU CO . 7234 1 484 . 1 1 100 100 LEU CA C 13 58.026 0.050 . 1 . . . . 100 LEU CA . 7234 1 485 . 1 1 100 100 LEU CB C 13 39.639 0.050 . 1 . . . . 100 LEU CB . 7234 1 486 . 1 1 100 100 LEU N N 15 119.339 0.050 . 1 . . . . 100 LEU N . 7234 1 487 . 1 1 101 101 LYS H H 1 7.929 0.005 . 1 . . . . 101 LYS HN . 7234 1 488 . 1 1 101 101 LYS C C 13 180.252 0.050 . 1 . . . . 101 LYS CO . 7234 1 489 . 1 1 101 101 LYS CA C 13 60.024 0.050 . 1 . . . . 101 LYS CA . 7234 1 490 . 1 1 101 101 LYS CB C 13 32.002 0.050 . 1 . . . . 101 LYS CB . 7234 1 491 . 1 1 101 101 LYS N N 15 117.860 0.050 . 1 . . . . 101 LYS N . 7234 1 492 . 1 1 102 102 ASP H H 1 8.877 0.005 . 1 . . . . 102 ASP HN . 7234 1 493 . 1 1 102 102 ASP C C 13 179.833 0.050 . 1 . . . . 102 ASP CO . 7234 1 494 . 1 1 102 102 ASP CA C 13 57.085 0.050 . 1 . . . . 102 ASP CA . 7234 1 495 . 1 1 102 102 ASP CB C 13 39.561 0.050 . 1 . . . . 102 ASP CB . 7234 1 496 . 1 1 102 102 ASP N N 15 122.943 0.050 . 1 . . . . 102 ASP N . 7234 1 497 . 1 1 103 103 LEU H H 1 9.338 0.005 . 1 . . . . 103 LEU HN . 7234 1 498 . 1 1 103 103 LEU C C 13 179.070 0.050 . 1 . . . . 103 LEU CO . 7234 1 499 . 1 1 103 103 LEU CA C 13 58.262 0.050 . 1 . . . . 103 LEU CA . 7234 1 500 . 1 1 103 103 LEU CB C 13 39.808 0.050 . 1 . . . . 103 LEU CB . 7234 1 501 . 1 1 103 103 LEU N N 15 123.869 0.050 . 1 . . . . 103 LEU N . 7234 1 502 . 1 1 104 104 ARG H H 1 8.215 0.005 . 1 . . . . 104 ARG HN . 7234 1 503 . 1 1 104 104 ARG C C 13 181.926 0.050 . 1 . . . . 104 ARG CO . 7234 1 504 . 1 1 104 104 ARG CA C 13 59.349 0.050 . 1 . . . . 104 ARG CA . 7234 1 505 . 1 1 104 104 ARG CB C 13 28.752 0.050 . 1 . . . . 104 ARG CB . 7234 1 506 . 1 1 104 104 ARG N N 15 119.986 0.050 . 1 . . . . 104 ARG N . 7234 1 507 . 1 1 105 105 SER H H 1 8.741 0.005 . 1 . . . . 105 SER HN . 7234 1 508 . 1 1 105 105 SER C C 13 175.203 0.050 . 1 . . . . 105 SER CO . 7234 1 509 . 1 1 105 105 SER CA C 13 61.181 0.050 . 1 . . . . 105 SER CA . 7234 1 510 . 1 1 105 105 SER CB C 13 62.294 0.050 . 1 . . . . 105 SER CB . 7234 1 511 . 1 1 105 105 SER N N 15 117.430 0.050 . 1 . . . . 105 SER N . 7234 1 512 . 1 1 106 106 ASN H H 1 7.432 0.005 . 1 . . . . 106 ASN HN . 7234 1 513 . 1 1 106 106 ASN C C 13 172.378 0.050 . 1 . . . . 106 ASN CO . 7234 1 514 . 1 1 106 106 ASN CA C 13 53.691 0.050 . 1 . . . . 106 ASN CA . 7234 1 515 . 1 1 106 106 ASN CB C 13 39.480 0.050 . 1 . . . . 106 ASN CB . 7234 1 516 . 1 1 106 106 ASN N N 15 118.334 0.050 . 1 . . . . 106 ASN N . 7234 1 517 . 1 1 107 107 LYS H H 1 7.893 0.005 . 1 . . . . 107 LYS HN . 7234 1 518 . 1 1 107 107 LYS C C 13 175.097 0.050 . 1 . . . . 107 LYS CO . 7234 1 519 . 1 1 107 107 LYS CA C 13 56.875 0.050 . 1 . . . . 107 LYS CA . 7234 1 520 . 1 1 107 107 LYS CB C 13 27.433 0.050 . 1 . . . . 107 LYS CB . 7234 1 521 . 1 1 107 107 LYS N N 15 115.016 0.050 . 1 . . . . 107 LYS N . 7234 1 522 . 1 1 108 108 ILE H H 1 8.008 0.005 . 1 . . . . 108 ILE HN . 7234 1 523 . 1 1 108 108 ILE C C 13 175.776 0.050 . 1 . . . . 108 ILE CO . 7234 1 524 . 1 1 108 108 ILE CA C 13 59.939 0.050 . 1 . . . . 108 ILE CA . 7234 1 525 . 1 1 108 108 ILE CB C 13 37.041 0.050 . 1 . . . . 108 ILE CB . 7234 1 526 . 1 1 108 108 ILE N N 15 122.575 0.050 . 1 . . . . 108 ILE N . 7234 1 527 . 1 1 109 109 LYS H H 1 7.636 0.005 . 1 . . . . 109 LYS HN . 7234 1 528 . 1 1 109 109 LYS C C 13 175.729 0.050 . 1 . . . . 109 LYS CO . 7234 1 529 . 1 1 109 109 LYS CA C 13 54.854 0.050 . 1 . . . . 109 LYS CA . 7234 1 530 . 1 1 109 109 LYS CB C 13 32.675 0.050 . 1 . . . . 109 LYS CB . 7234 1 531 . 1 1 109 109 LYS N N 15 125.113 0.050 . 1 . . . . 109 LYS N . 7234 1 532 . 1 1 110 110 ILE H H 1 9.293 0.005 . 1 . . . . 110 ILE HN . 7234 1 533 . 1 1 110 110 ILE C C 13 175.805 0.050 . 1 . . . . 110 ILE CO . 7234 1 534 . 1 1 110 110 ILE CA C 13 60.902 0.050 . 1 . . . . 110 ILE CA . 7234 1 535 . 1 1 110 110 ILE CB C 13 40.032 0.050 . 1 . . . . 110 ILE CB . 7234 1 536 . 1 1 110 110 ILE N N 15 122.023 0.050 . 1 . . . . 110 ILE N . 7234 1 537 . 1 1 111 111 ALA H H 1 8.856 0.005 . 1 . . . . 111 ALA HN . 7234 1 538 . 1 1 111 111 ALA C C 13 175.906 0.050 . 1 . . . . 111 ALA CO . 7234 1 539 . 1 1 111 111 ALA CA C 13 48.977 0.050 . 1 . . . . 111 ALA CA . 7234 1 540 . 1 1 111 111 ALA CB C 13 23.712 0.050 . 1 . . . . 111 ALA CB . 7234 1 541 . 1 1 111 111 ALA N N 15 128.318 0.050 . 1 . . . . 111 ALA N . 7234 1 542 . 1 1 112 112 LEU H H 1 8.598 0.005 . 1 . . . . 112 LEU HN . 7234 1 543 . 1 1 112 112 LEU C C 13 173.970 0.050 . 1 . . . . 112 LEU CO . 7234 1 544 . 1 1 112 112 LEU CA C 13 53.927 0.050 . 1 . . . . 112 LEU CA . 7234 1 545 . 1 1 112 112 LEU CB C 13 43.396 0.050 . 1 . . . . 112 LEU CB . 7234 1 546 . 1 1 112 112 LEU N N 15 124.187 0.050 . 1 . . . . 112 LEU N . 7234 1 547 . 1 1 113 113 ALA H H 1 9.176 0.005 . 1 . . . . 113 ALA HN . 7234 1 548 . 1 1 113 113 ALA C C 13 174.524 0.050 . 1 . . . . 113 ALA CO . 7234 1 549 . 1 1 113 113 ALA CA C 13 49.088 0.050 . 1 . . . . 113 ALA CA . 7234 1 550 . 1 1 113 113 ALA CB C 13 19.110 0.050 . 1 . . . . 113 ALA CB . 7234 1 551 . 1 1 113 113 ALA N N 15 133.864 0.050 . 1 . . . . 113 ALA N . 7234 1 552 . 1 1 114 114 SER H H 1 7.564 0.005 . 1 . . . . 114 SER HN . 7234 1 553 . 1 1 114 114 SER C C 13 175.438 0.050 . 1 . . . . 114 SER CO . 7234 1 554 . 1 1 114 114 SER CA C 13 56.335 0.050 . 1 . . . . 114 SER CA . 7234 1 555 . 1 1 114 114 SER CB C 13 64.438 0.050 . 1 . . . . 114 SER CB . 7234 1 556 . 1 1 114 114 SER N N 15 114.479 0.050 . 1 . . . . 114 SER N . 7234 1 557 . 1 1 115 115 ALA H H 1 9.672 0.005 . 1 . . . . 115 ALA HN . 7234 1 558 . 1 1 115 115 ALA C C 13 176.141 0.050 . 1 . . . . 115 ALA CO . 7234 1 559 . 1 1 115 115 ALA CA C 13 52.176 0.050 . 1 . . . . 115 ALA CA . 7234 1 560 . 1 1 115 115 ALA CB C 13 18.381 0.050 . 1 . . . . 115 ALA CB . 7234 1 561 . 1 1 115 115 ALA N N 15 129.419 0.050 . 1 . . . . 115 ALA N . 7234 1 562 . 1 1 116 116 SER H H 1 8.558 0.005 . 1 . . . . 116 SER HN . 7234 1 563 . 1 1 116 116 SER C C 13 179.939 0.050 . 1 . . . . 116 SER CO . 7234 1 564 . 1 1 116 116 SER CA C 13 56.345 0.050 . 1 . . . . 116 SER CA . 7234 1 565 . 1 1 116 116 SER CB C 13 63.383 0.050 . 1 . . . . 116 SER CB . 7234 1 566 . 1 1 116 116 SER N N 15 113.243 0.050 . 1 . . . . 116 SER N . 7234 1 567 . 1 1 117 117 LYS H H 1 11.197 0.005 . 1 . . . . 117 LYS HN . 7234 1 568 . 1 1 117 117 LYS C C 13 178.187 0.050 . 1 . . . . 117 LYS CO . 7234 1 569 . 1 1 117 117 LYS CA C 13 58.037 0.050 . 1 . . . . 117 LYS CA . 7234 1 570 . 1 1 117 117 LYS CB C 13 31.274 0.050 . 1 . . . . 117 LYS CB . 7234 1 571 . 1 1 117 117 LYS N N 15 136.759 0.050 . 1 . . . . 117 LYS N . 7234 1 572 . 1 1 118 118 ASN H H 1 8.462 0.005 . 1 . . . . 118 ASN HN . 7234 1 573 . 1 1 118 118 ASN C C 13 174.308 0.050 . 1 . . . . 118 ASN CO . 7234 1 574 . 1 1 118 118 ASN CA C 13 54.566 0.050 . 1 . . . . 118 ASN CA . 7234 1 575 . 1 1 118 118 ASN CB C 13 39.938 0.050 . 1 . . . . 118 ASN CB . 7234 1 576 . 1 1 118 118 ASN N N 15 118.442 0.050 . 1 . . . . 118 ASN N . 7234 1 577 . 1 1 119 119 GLY H H 1 7.540 0.005 . 1 . . . . 119 GLY HN . 7234 1 578 . 1 1 119 119 GLY C C 13 172.835 0.050 . 1 . . . . 119 GLY CO . 7234 1 579 . 1 1 119 119 GLY CA C 13 47.886 0.050 . 1 . . . . 119 GLY CA . 7234 1 580 . 1 1 119 119 GLY N N 15 106.824 0.050 . 1 . . . . 119 GLY N . 7234 1 581 . 1 1 120 120 PRO C C 13 179.179 0.050 . 1 . . . . 120 PRO CO . 7234 1 582 . 1 1 120 120 PRO CA C 13 65.838 0.050 . 1 . . . . 120 PRO CA . 7234 1 583 . 1 1 120 120 PRO CB C 13 30.655 0.050 . 1 . . . . 120 PRO CB . 7234 1 584 . 1 1 121 121 PHE H H 1 7.639 0.005 . 1 . . . . 121 PHE HN . 7234 1 585 . 1 1 121 121 PHE C C 13 177.267 0.050 . 1 . . . . 121 PHE CO . 7234 1 586 . 1 1 121 121 PHE CA C 13 60.352 0.050 . 1 . . . . 121 PHE CA . 7234 1 587 . 1 1 121 121 PHE CB C 13 38.505 0.050 . 1 . . . . 121 PHE CB . 7234 1 588 . 1 1 121 121 PHE N N 15 119.543 0.050 . 1 . . . . 121 PHE N . 7234 1 589 . 1 1 122 122 LEU H H 1 7.637 0.005 . 1 . . . . 122 LEU HN . 7234 1 590 . 1 1 122 122 LEU C C 13 178.964 0.050 . 1 . . . . 122 LEU CO . 7234 1 591 . 1 1 122 122 LEU CA C 13 57.510 0.050 . 1 . . . . 122 LEU CA . 7234 1 592 . 1 1 122 122 LEU CB C 13 41.582 0.050 . 1 . . . . 122 LEU CB . 7234 1 593 . 1 1 122 122 LEU N N 15 121.154 0.050 . 1 . . . . 122 LEU N . 7234 1 594 . 1 1 123 123 LEU H H 1 8.320 0.005 . 1 . . . . 123 LEU HN . 7234 1 595 . 1 1 123 123 LEU C C 13 179.182 0.050 . 1 . . . . 123 LEU CO . 7234 1 596 . 1 1 123 123 LEU CA C 13 58.042 0.050 . 1 . . . . 123 LEU CA . 7234 1 597 . 1 1 123 123 LEU CB C 13 40.645 0.050 . 1 . . . . 123 LEU CB . 7234 1 598 . 1 1 123 123 LEU N N 15 117.487 0.050 . 1 . . . . 123 LEU N . 7234 1 599 . 1 1 124 124 GLU H H 1 7.564 0.005 . 1 . . . . 124 GLU HN . 7234 1 600 . 1 1 124 124 GLU C C 13 180.750 0.050 . 1 . . . . 124 GLU CO . 7234 1 601 . 1 1 124 124 GLU CA C 13 58.560 0.050 . 1 . . . . 124 GLU CA . 7234 1 602 . 1 1 124 124 GLU CB C 13 28.340 0.050 . 1 . . . . 124 GLU CB . 7234 1 603 . 1 1 124 124 GLU N N 15 119.934 0.050 . 1 . . . . 124 GLU N . 7234 1 604 . 1 1 125 125 ARG H H 1 8.048 0.005 . 1 . . . . 125 ARG HN . 7234 1 605 . 1 1 125 125 ARG C C 13 178.552 0.050 . 1 . . . . 125 ARG CO . 7234 1 606 . 1 1 125 125 ARG CA C 13 56.750 0.050 . 1 . . . . 125 ARG CA . 7234 1 607 . 1 1 125 125 ARG CB C 13 28.497 0.050 . 1 . . . . 125 ARG CB . 7234 1 608 . 1 1 125 125 ARG N N 15 121.203 0.050 . 1 . . . . 125 ARG N . 7234 1 609 . 1 1 126 126 MET H H 1 7.440 0.005 . 1 . . . . 126 MET HN . 7234 1 610 . 1 1 126 126 MET C C 13 173.632 0.050 . 1 . . . . 126 MET CO . 7234 1 611 . 1 1 126 126 MET CA C 13 55.937 0.050 . 1 . . . . 126 MET CA . 7234 1 612 . 1 1 126 126 MET CB C 13 32.418 0.050 . 1 . . . . 126 MET CB . 7234 1 613 . 1 1 126 126 MET N N 15 113.339 0.050 . 1 . . . . 126 MET N . 7234 1 614 . 1 1 127 127 ASN H H 1 7.978 0.005 . 1 . . . . 127 ASN HN . 7234 1 615 . 1 1 127 127 ASN C C 13 175.858 0.050 . 1 . . . . 127 ASN CO . 7234 1 616 . 1 1 127 127 ASN CA C 13 53.486 0.050 . 1 . . . . 127 ASN CA . 7234 1 617 . 1 1 127 127 ASN CB C 13 36.397 0.050 . 1 . . . . 127 ASN CB . 7234 1 618 . 1 1 127 127 ASN N N 15 117.299 0.050 . 1 . . . . 127 ASN N . 7234 1 619 . 1 1 128 128 LEU H H 1 8.709 0.005 . 1 . . . . 128 LEU HN . 7234 1 620 . 1 1 128 128 LEU C C 13 177.999 0.050 . 1 . . . . 128 LEU CO . 7234 1 621 . 1 1 128 128 LEU CA C 13 53.726 0.050 . 1 . . . . 128 LEU CA . 7234 1 622 . 1 1 128 128 LEU CB C 13 44.807 0.050 . 1 . . . . 128 LEU CB . 7234 1 623 . 1 1 128 128 LEU N N 15 114.414 0.050 . 1 . . . . 128 LEU N . 7234 1 624 . 1 1 129 129 THR H H 1 7.441 0.005 . 1 . . . . 129 THR HN . 7234 1 625 . 1 1 129 129 THR C C 13 176.407 0.050 . 1 . . . . 129 THR CO . 7234 1 626 . 1 1 129 129 THR CA C 13 67.108 0.050 . 1 . . . . 129 THR CA . 7234 1 627 . 1 1 129 129 THR CB C 13 68.391 0.050 . 1 . . . . 129 THR CB . 7234 1 628 . 1 1 129 129 THR N N 15 115.792 0.050 . 1 . . . . 129 THR N . 7234 1 629 . 1 1 130 130 GLY H H 1 8.584 0.005 . 1 . . . . 130 GLY HN . 7234 1 630 . 1 1 130 130 GLY C C 13 175.041 0.050 . 1 . . . . 130 GLY CO . 7234 1 631 . 1 1 130 130 GLY CA C 13 45.607 0.050 . 1 . . . . 130 GLY CA . 7234 1 632 . 1 1 130 130 GLY N N 15 106.296 0.050 . 1 . . . . 130 GLY N . 7234 1 633 . 1 1 131 131 TYR H H 1 7.757 0.005 . 1 . . . . 131 TYR HN . 7234 1 634 . 1 1 131 131 TYR C C 13 174.497 0.050 . 1 . . . . 131 TYR CO . 7234 1 635 . 1 1 131 131 TYR CA C 13 59.916 0.050 . 1 . . . . 131 TYR CA . 7234 1 636 . 1 1 131 131 TYR CB C 13 38.566 0.050 . 1 . . . . 131 TYR CB . 7234 1 637 . 1 1 131 131 TYR N N 15 116.592 0.050 . 1 . . . . 131 TYR N . 7234 1 638 . 1 1 132 132 PHE H H 1 7.362 0.005 . 1 . . . . 132 PHE HN . 7234 1 639 . 1 1 132 132 PHE C C 13 175.884 0.050 . 1 . . . . 132 PHE CO . 7234 1 640 . 1 1 132 132 PHE CA C 13 58.365 0.050 . 1 . . . . 132 PHE CA . 7234 1 641 . 1 1 132 132 PHE CB C 13 38.829 0.050 . 1 . . . . 132 PHE CB . 7234 1 642 . 1 1 132 132 PHE N N 15 115.339 0.050 . 1 . . . . 132 PHE N . 7234 1 643 . 1 1 133 133 ASP H H 1 9.226 0.005 . 1 . . . . 133 ASP HN . 7234 1 644 . 1 1 133 133 ASP C C 13 176.404 0.050 . 1 . . . . 133 ASP CO . 7234 1 645 . 1 1 133 133 ASP CA C 13 56.678 0.050 . 1 . . . . 133 ASP CA . 7234 1 646 . 1 1 133 133 ASP CB C 13 42.170 0.050 . 1 . . . . 133 ASP CB . 7234 1 647 . 1 1 133 133 ASP N N 15 125.161 0.050 . 1 . . . . 133 ASP N . 7234 1 648 . 1 1 134 134 ALA H H 1 7.627 0.005 . 1 . . . . 134 ALA HN . 7234 1 649 . 1 1 134 134 ALA C C 13 175.466 0.050 . 1 . . . . 134 ALA CO . 7234 1 650 . 1 1 134 134 ALA CA C 13 51.721 0.050 . 1 . . . . 134 ALA CA . 7234 1 651 . 1 1 134 134 ALA CB C 13 23.505 0.050 . 1 . . . . 134 ALA CB . 7234 1 652 . 1 1 134 134 ALA N N 15 115.632 0.050 . 1 . . . . 134 ALA N . 7234 1 653 . 1 1 135 135 ILE H H 1 8.642 0.005 . 1 . . . . 135 ILE HN . 7234 1 654 . 1 1 135 135 ILE C C 13 175.723 0.050 . 1 . . . . 135 ILE CO . 7234 1 655 . 1 1 135 135 ILE CA C 13 60.361 0.050 . 1 . . . . 135 ILE CA . 7234 1 656 . 1 1 135 135 ILE CB C 13 40.148 0.050 . 1 . . . . 135 ILE CB . 7234 1 657 . 1 1 135 135 ILE N N 15 122.148 0.050 . 1 . . . . 135 ILE N . 7234 1 658 . 1 1 136 136 ALA H H 1 8.482 0.005 . 1 . . . . 136 ALA HN . 7234 1 659 . 1 1 136 136 ALA C C 13 175.563 0.050 . 1 . . . . 136 ALA CO . 7234 1 660 . 1 1 136 136 ALA CA C 13 51.577 0.050 . 1 . . . . 136 ALA CA . 7234 1 661 . 1 1 136 136 ALA CB C 13 17.701 0.050 . 1 . . . . 136 ALA CB . 7234 1 662 . 1 1 136 136 ALA N N 15 131.055 0.050 . 1 . . . . 136 ALA N . 7234 1 663 . 1 1 137 137 ASP H H 1 8.449 0.005 . 1 . . . . 137 ASP HN . 7234 1 664 . 1 1 137 137 ASP C C 13 176.670 0.050 . 1 . . . . 137 ASP CO . 7234 1 665 . 1 1 137 137 ASP CA C 13 50.567 0.050 . 1 . . . . 137 ASP CA . 7234 1 666 . 1 1 137 137 ASP CB C 13 41.259 0.050 . 1 . . . . 137 ASP CB . 7234 1 667 . 1 1 137 137 ASP N N 15 124.893 0.050 . 1 . . . . 137 ASP N . 7234 1 668 . 1 1 138 138 PRO C C 13 178.185 0.050 . 1 . . . . 138 PRO CO . 7234 1 669 . 1 1 138 138 PRO CA C 13 63.723 0.050 . 1 . . . . 138 PRO CA . 7234 1 670 . 1 1 138 138 PRO CB C 13 31.710 0.050 . 1 . . . . 138 PRO CB . 7234 1 671 . 1 1 139 139 ALA H H 1 8.640 0.005 . 1 . . . . 139 ALA HN . 7234 1 672 . 1 1 139 139 ALA C C 13 178.854 0.050 . 1 . . . . 139 ALA CO . 7234 1 673 . 1 1 139 139 ALA CA C 13 52.970 0.050 . 1 . . . . 139 ALA CA . 7234 1 674 . 1 1 139 139 ALA CB C 13 18.114 0.050 . 1 . . . . 139 ALA CB . 7234 1 675 . 1 1 139 139 ALA N N 15 120.876 0.050 . 1 . . . . 139 ALA N . 7234 1 676 . 1 1 140 140 GLU H H 1 7.482 0.005 . 1 . . . . 140 GLU HN . 7234 1 677 . 1 1 140 140 GLU C C 13 176.719 0.050 . 1 . . . . 140 GLU CO . 7234 1 678 . 1 1 140 140 GLU CA C 13 55.602 0.050 . 1 . . . . 140 GLU CA . 7234 1 679 . 1 1 140 140 GLU CB C 13 29.835 0.050 . 1 . . . . 140 GLU CB . 7234 1 680 . 1 1 140 140 GLU N N 15 116.423 0.050 . 1 . . . . 140 GLU N . 7234 1 681 . 1 1 141 141 VAL H H 1 6.996 0.005 . 1 . . . . 141 VAL HN . 7234 1 682 . 1 1 141 141 VAL C C 13 175.778 0.050 . 1 . . . . 141 VAL CO . 7234 1 683 . 1 1 141 141 VAL CA C 13 60.343 0.050 . 1 . . . . 141 VAL CA . 7234 1 684 . 1 1 141 141 VAL CB C 13 31.914 0.050 . 1 . . . . 141 VAL CB . 7234 1 685 . 1 1 141 141 VAL N N 15 115.489 0.050 . 1 . . . . 141 VAL N . 7234 1 686 . 1 1 142 142 ALA H H 1 8.514 0.005 . 1 . . . . 142 ALA HN . 7234 1 687 . 1 1 142 142 ALA C C 13 177.688 0.050 . 1 . . . . 142 ALA CO . 7234 1 688 . 1 1 142 142 ALA CA C 13 53.505 0.050 . 1 . . . . 142 ALA CA . 7234 1 689 . 1 1 142 142 ALA CB C 13 18.085 0.050 . 1 . . . . 142 ALA CB . 7234 1 690 . 1 1 142 142 ALA N N 15 125.298 0.050 . 1 . . . . 142 ALA N . 7234 1 691 . 1 1 143 143 ALA H H 1 7.314 0.005 . 1 . . . . 143 ALA HN . 7234 1 692 . 1 1 143 143 ALA C C 13 176.145 0.050 . 1 . . . . 143 ALA CO . 7234 1 693 . 1 1 143 143 ALA CA C 13 51.069 0.050 . 1 . . . . 143 ALA CA . 7234 1 694 . 1 1 143 143 ALA CB C 13 20.547 0.050 . 1 . . . . 143 ALA CB . 7234 1 695 . 1 1 143 143 ALA N N 15 119.745 0.050 . 1 . . . . 143 ALA N . 7234 1 696 . 1 1 144 144 SER H H 1 8.528 0.005 . 1 . . . . 144 SER HN . 7234 1 697 . 1 1 144 144 SER C C 13 176.452 0.050 . 1 . . . . 144 SER CO . 7234 1 698 . 1 1 144 144 SER CA C 13 56.883 0.050 . 1 . . . . 144 SER CA . 7234 1 699 . 1 1 144 144 SER CB C 13 63.468 0.050 . 1 . . . . 144 SER CB . 7234 1 700 . 1 1 144 144 SER N N 15 118.012 0.050 . 1 . . . . 144 SER N . 7234 1 701 . 1 1 145 145 LYS H H 1 8.994 0.005 . 1 . . . . 145 LYS HN . 7234 1 702 . 1 1 145 145 LYS C C 13 175.205 0.050 . 1 . . . . 145 LYS CO . 7234 1 703 . 1 1 145 145 LYS CA C 13 57.596 0.050 . 1 . . . . 145 LYS CA . 7234 1 704 . 1 1 145 145 LYS CB C 13 29.776 0.050 . 1 . . . . 145 LYS CB . 7234 1 705 . 1 1 145 145 LYS N N 15 128.026 0.050 . 1 . . . . 145 LYS N . 7234 1 706 . 1 1 146 146 PRO C C 13 176.251 0.050 . 1 . . . . 146 PRO CO . 7234 1 707 . 1 1 146 146 PRO CA C 13 62.899 0.050 . 1 . . . . 146 PRO CA . 7234 1 708 . 1 1 146 146 PRO CB C 13 35.343 0.050 . 1 . . . . 146 PRO CB . 7234 1 709 . 1 1 147 147 ALA H H 1 9.185 0.005 . 1 . . . . 147 ALA HN . 7234 1 710 . 1 1 147 147 ALA C C 13 178.238 0.050 . 1 . . . . 147 ALA CO . 7234 1 711 . 1 1 147 147 ALA CA C 13 51.612 0.050 . 1 . . . . 147 ALA CA . 7234 1 712 . 1 1 147 147 ALA CB C 13 16.709 0.050 . 1 . . . . 147 ALA CB . 7234 1 713 . 1 1 147 147 ALA N N 15 132.018 0.050 . 1 . . . . 147 ALA N . 7234 1 714 . 1 1 148 148 PRO C C 13 177.193 0.050 . 1 . . . . 148 PRO CO . 7234 1 715 . 1 1 148 148 PRO CA C 13 63.505 0.050 . 1 . . . . 148 PRO CA . 7234 1 716 . 1 1 148 148 PRO CB C 13 32.060 0.050 . 1 . . . . 148 PRO CB . 7234 1 717 . 1 1 149 149 ASP H H 1 9.342 0.005 . 1 . . . . 149 ASP HN . 7234 1 718 . 1 1 149 149 ASP C C 13 178.024 0.050 . 1 . . . . 149 ASP CO . 7234 1 719 . 1 1 149 149 ASP CA C 13 58.020 0.050 . 1 . . . . 149 ASP CA . 7234 1 720 . 1 1 149 149 ASP CB C 13 38.976 0.050 . 1 . . . . 149 ASP CB . 7234 1 721 . 1 1 149 149 ASP N N 15 120.841 0.050 . 1 . . . . 149 ASP N . 7234 1 722 . 1 1 150 150 ILE H H 1 9.723 0.005 . 1 . . . . 150 ILE HN . 7234 1 723 . 1 1 150 150 ILE C C 13 175.724 0.050 . 1 . . . . 150 ILE CO . 7234 1 724 . 1 1 150 150 ILE CA C 13 63.415 0.050 . 1 . . . . 150 ILE CA . 7234 1 725 . 1 1 150 150 ILE CB C 13 37.218 0.050 . 1 . . . . 150 ILE CB . 7234 1 726 . 1 1 150 150 ILE N N 15 120.358 0.050 . 1 . . . . 150 ILE N . 7234 1 727 . 1 1 151 151 PHE H H 1 7.242 0.005 . 1 . . . . 151 PHE HN . 7234 1 728 . 1 1 151 151 PHE C C 13 177.612 0.050 . 1 . . . . 151 PHE CO . 7234 1 729 . 1 1 151 151 PHE CA C 13 63.188 0.050 . 1 . . . . 151 PHE CA . 7234 1 730 . 1 1 151 151 PHE CB C 13 38.272 0.050 . 1 . . . . 151 PHE CB . 7234 1 731 . 1 1 151 151 PHE N N 15 120.897 0.050 . 1 . . . . 151 PHE N . 7234 1 732 . 1 1 152 152 ILE H H 1 7.717 0.005 . 1 . . . . 152 ILE HN . 7234 1 733 . 1 1 152 152 ILE C C 13 177.658 0.050 . 1 . . . . 152 ILE CO . 7234 1 734 . 1 1 152 152 ILE CA C 13 65.641 0.050 . 1 . . . . 152 ILE CA . 7234 1 735 . 1 1 152 152 ILE CB C 13 37.452 0.050 . 1 . . . . 152 ILE CB . 7234 1 736 . 1 1 152 152 ILE N N 15 120.329 0.050 . 1 . . . . 152 ILE N . 7234 1 737 . 1 1 153 153 ALA H H 1 8.412 0.005 . 1 . . . . 153 ALA HN . 7234 1 738 . 1 1 153 153 ALA C C 13 180.934 0.050 . 1 . . . . 153 ALA CO . 7234 1 739 . 1 1 153 153 ALA CA C 13 54.260 0.050 . 1 . . . . 153 ALA CA . 7234 1 740 . 1 1 153 153 ALA CB C 13 17.443 0.050 . 1 . . . . 153 ALA CB . 7234 1 741 . 1 1 153 153 ALA N N 15 120.448 0.050 . 1 . . . . 153 ALA N . 7234 1 742 . 1 1 154 154 ALA H H 1 7.841 0.005 . 1 . . . . 154 ALA HN . 7234 1 743 . 1 1 154 154 ALA C C 13 176.692 0.050 . 1 . . . . 154 ALA CO . 7234 1 744 . 1 1 154 154 ALA CA C 13 54.994 0.050 . 1 . . . . 154 ALA CA . 7234 1 745 . 1 1 154 154 ALA CB C 13 17.854 0.050 . 1 . . . . 154 ALA CB . 7234 1 746 . 1 1 154 154 ALA N N 15 122.286 0.050 . 1 . . . . 154 ALA N . 7234 1 747 . 1 1 155 155 ALA H H 1 7.578 0.005 . 1 . . . . 155 ALA HN . 7234 1 748 . 1 1 155 155 ALA C C 13 179.753 0.050 . 1 . . . . 155 ALA CO . 7234 1 749 . 1 1 155 155 ALA CA C 13 54.234 0.050 . 1 . . . . 155 ALA CA . 7234 1 750 . 1 1 155 155 ALA CB C 13 16.181 0.050 . 1 . . . . 155 ALA CB . 7234 1 751 . 1 1 155 155 ALA N N 15 118.492 0.050 . 1 . . . . 155 ALA N . 7234 1 752 . 1 1 156 156 HIS H H 1 8.469 0.005 . 1 . . . . 156 HIS HN . 7234 1 753 . 1 1 156 156 HIS C C 13 179.749 0.050 . 1 . . . . 156 HIS CO . 7234 1 754 . 1 1 156 156 HIS CA C 13 58.236 0.050 . 1 . . . . 156 HIS CA . 7234 1 755 . 1 1 156 156 HIS CB C 13 28.956 0.050 . 1 . . . . 156 HIS CB . 7234 1 756 . 1 1 156 156 HIS N N 15 117.038 0.050 . 1 . . . . 156 HIS N . 7234 1 757 . 1 1 157 157 ALA H H 1 8.244 0.005 . 1 . . . . 157 ALA HN . 7234 1 758 . 1 1 157 157 ALA C C 13 179.327 0.050 . 1 . . . . 157 ALA CO . 7234 1 759 . 1 1 157 157 ALA CA C 13 54.080 0.050 . 1 . . . . 157 ALA CA . 7234 1 760 . 1 1 157 157 ALA CB C 13 17.704 0.050 . 1 . . . . 157 ALA CB . 7234 1 761 . 1 1 157 157 ALA N N 15 122.087 0.050 . 1 . . . . 157 ALA N . 7234 1 762 . 1 1 158 158 VAL H H 1 7.223 0.005 . 1 . . . . 158 VAL HN . 7234 1 763 . 1 1 158 158 VAL C C 13 175.541 0.050 . 1 . . . . 158 VAL CO . 7234 1 764 . 1 1 158 158 VAL CA C 13 59.399 0.050 . 1 . . . . 158 VAL CA . 7234 1 765 . 1 1 158 158 VAL CB C 13 30.450 0.050 . 1 . . . . 158 VAL CB . 7234 1 766 . 1 1 158 158 VAL N N 15 107.560 0.050 . 1 . . . . 158 VAL N . 7234 1 767 . 1 1 159 159 GLY H H 1 7.783 0.005 . 1 . . . . 159 GLY HN . 7234 1 768 . 1 1 159 159 GLY C C 13 174.625 0.050 . 1 . . . . 159 GLY CO . 7234 1 769 . 1 1 159 159 GLY CA C 13 46.025 0.050 . 1 . . . . 159 GLY CA . 7234 1 770 . 1 1 159 159 GLY N N 15 110.264 0.050 . 1 . . . . 159 GLY N . 7234 1 771 . 1 1 160 160 VAL H H 1 7.674 0.005 . 1 . . . . 160 VAL HN . 7234 1 772 . 1 1 160 160 VAL C C 13 174.205 0.050 . 1 . . . . 160 VAL CO . 7234 1 773 . 1 1 160 160 VAL CA C 13 58.889 0.050 . 1 . . . . 160 VAL CA . 7234 1 774 . 1 1 160 160 VAL CB C 13 34.053 0.050 . 1 . . . . 160 VAL CB . 7234 1 775 . 1 1 160 160 VAL N N 15 117.103 0.050 . 1 . . . . 160 VAL N . 7234 1 776 . 1 1 161 161 ALA H H 1 8.656 0.005 . 1 . . . . 161 ALA HN . 7234 1 777 . 1 1 161 161 ALA C C 13 178.764 0.050 . 1 . . . . 161 ALA CO . 7234 1 778 . 1 1 161 161 ALA CA C 13 49.514 0.050 . 1 . . . . 161 ALA CA . 7234 1 779 . 1 1 161 161 ALA CB C 13 17.294 0.050 . 1 . . . . 161 ALA CB . 7234 1 780 . 1 1 161 161 ALA N N 15 125.852 0.050 . 1 . . . . 161 ALA N . 7234 1 781 . 1 1 162 162 PRO C C 13 177.451 0.050 . 1 . . . . 162 PRO CO . 7234 1 782 . 1 1 162 162 PRO CA C 13 65.627 0.050 . 1 . . . . 162 PRO CA . 7234 1 783 . 1 1 162 162 PRO CB C 13 30.772 0.050 . 1 . . . . 162 PRO CB . 7234 1 784 . 1 1 163 163 SER H H 1 7.735 0.005 . 1 . . . . 163 SER HN . 7234 1 785 . 1 1 163 163 SER C C 13 175.907 0.050 . 1 . . . . 163 SER CO . 7234 1 786 . 1 1 163 163 SER CA C 13 59.821 0.050 . 1 . . . . 163 SER CA . 7234 1 787 . 1 1 163 163 SER CB C 13 61.858 0.050 . 1 . . . . 163 SER CB . 7234 1 788 . 1 1 163 163 SER N N 15 107.000 0.050 . 1 . . . . 163 SER N . 7234 1 789 . 1 1 164 164 GLU H H 1 7.810 0.005 . 1 . . . . 164 GLU HN . 7234 1 790 . 1 1 164 164 GLU C C 13 174.730 0.050 . 1 . . . . 164 GLU CO . 7234 1 791 . 1 1 164 164 GLU CA C 13 55.593 0.050 . 1 . . . . 164 GLU CA . 7234 1 792 . 1 1 164 164 GLU CB C 13 29.334 0.050 . 1 . . . . 164 GLU CB . 7234 1 793 . 1 1 164 164 GLU N N 15 121.902 0.050 . 1 . . . . 164 GLU N . 7234 1 794 . 1 1 165 165 SER H H 1 7.981 0.005 . 1 . . . . 165 SER HN . 7234 1 795 . 1 1 165 165 SER C C 13 172.113 0.050 . 1 . . . . 165 SER CO . 7234 1 796 . 1 1 165 165 SER CA C 13 57.495 0.050 . 1 . . . . 165 SER CA . 7234 1 797 . 1 1 165 165 SER CB C 13 65.284 0.050 . 1 . . . . 165 SER CB . 7234 1 798 . 1 1 165 165 SER N N 15 114.777 0.050 . 1 . . . . 165 SER N . 7234 1 799 . 1 1 166 166 ILE H H 1 7.611 0.005 . 1 . . . . 166 ILE HN . 7234 1 800 . 1 1 166 166 ILE C C 13 175.203 0.050 . 1 . . . . 166 ILE CO . 7234 1 801 . 1 1 166 166 ILE CA C 13 58.962 0.050 . 1 . . . . 166 ILE CA . 7234 1 802 . 1 1 166 166 ILE CB C 13 40.761 0.050 . 1 . . . . 166 ILE CB . 7234 1 803 . 1 1 166 166 ILE N N 15 121.800 0.050 . 1 . . . . 166 ILE N . 7234 1 804 . 1 1 167 167 GLY H H 1 8.789 0.005 . 1 . . . . 167 GLY HN . 7234 1 805 . 1 1 167 167 GLY C C 13 170.411 0.050 . 1 . . . . 167 GLY CO . 7234 1 806 . 1 1 167 167 GLY CA C 13 43.369 0.050 . 1 . . . . 167 GLY CA . 7234 1 807 . 1 1 167 167 GLY N N 15 112.916 0.050 . 1 . . . . 167 GLY N . 7234 1 808 . 1 1 168 168 LEU H H 1 7.828 0.005 . 1 . . . . 168 LEU HN . 7234 1 809 . 1 1 168 168 LEU C C 13 175.617 0.050 . 1 . . . . 168 LEU CO . 7234 1 810 . 1 1 168 168 LEU CA C 13 53.380 0.050 . 1 . . . . 168 LEU CA . 7234 1 811 . 1 1 168 168 LEU CB C 13 40.820 0.050 . 1 . . . . 168 LEU CB . 7234 1 812 . 1 1 168 168 LEU N N 15 123.779 0.050 . 1 . . . . 168 LEU N . 7234 1 813 . 1 1 169 169 GLU H H 1 6.987 0.005 . 1 . . . . 169 GLU HN . 7234 1 814 . 1 1 169 169 GLU C C 13 173.577 0.050 . 1 . . . . 169 GLU CO . 7234 1 815 . 1 1 169 169 GLU CA C 13 56.568 0.050 . 1 . . . . 169 GLU CA . 7234 1 816 . 1 1 169 169 GLU CB C 13 39.617 0.050 . 1 . . . . 169 GLU CB . 7234 1 817 . 1 1 169 169 GLU N N 15 124.536 0.050 . 1 . . . . 169 GLU N . 7234 1 818 . 1 1 170 170 ASP H H 1 8.372 0.005 . 1 . . . . 170 ASP HN . 7234 1 819 . 1 1 170 170 ASP C C 13 173.865 0.050 . 1 . . . . 170 ASP CO . 7234 1 820 . 1 1 170 170 ASP CA C 13 52.134 0.050 . 1 . . . . 170 ASP CA . 7234 1 821 . 1 1 170 170 ASP CB C 13 41.405 0.050 . 1 . . . . 170 ASP CB . 7234 1 822 . 1 1 170 170 ASP N N 15 116.574 0.050 . 1 . . . . 170 ASP N . 7234 1 823 . 1 1 171 171 SER H H 1 8.305 0.005 . 1 . . . . 171 SER HN . 7234 1 824 . 1 1 171 171 SER C C 13 173.628 0.050 . 1 . . . . 171 SER CO . 7234 1 825 . 1 1 171 171 SER CA C 13 55.306 0.050 . 1 . . . . 171 SER CA . 7234 1 826 . 1 1 171 171 SER CB C 13 70.352 0.050 . 1 . . . . 171 SER CB . 7234 1 827 . 1 1 171 171 SER N N 15 114.530 0.050 . 1 . . . . 171 SER N . 7234 1 828 . 1 1 172 172 GLN H H 1 9.773 0.005 . 1 . . . . 172 GLN HN . 7234 1 829 . 1 1 172 172 GLN C C 13 179.592 0.050 . 1 . . . . 172 GLN CO . 7234 1 830 . 1 1 172 172 GLN CA C 13 58.993 0.050 . 1 . . . . 172 GLN CA . 7234 1 831 . 1 1 172 172 GLN CB C 13 27.515 0.050 . 1 . . . . 172 GLN CB . 7234 1 832 . 1 1 172 172 GLN N N 15 125.007 0.050 . 1 . . . . 172 GLN N . 7234 1 833 . 1 1 173 173 ALA H H 1 8.686 0.005 . 1 . . . . 173 ALA HN . 7234 1 834 . 1 1 173 173 ALA C C 13 180.173 0.050 . 1 . . . . 173 ALA CO . 7234 1 835 . 1 1 173 173 ALA CA C 13 54.129 0.050 . 1 . . . . 173 ALA CA . 7234 1 836 . 1 1 173 173 ALA CB C 13 17.091 0.050 . 1 . . . . 173 ALA CB . 7234 1 837 . 1 1 173 173 ALA N N 15 120.976 0.050 . 1 . . . . 173 ALA N . 7234 1 838 . 1 1 174 174 GLY H H 1 8.406 0.005 . 1 . . . . 174 GLY HN . 7234 1 839 . 1 1 174 174 GLY C C 13 175.670 0.050 . 1 . . . . 174 GLY CO . 7234 1 840 . 1 1 174 174 GLY CA C 13 45.922 0.050 . 1 . . . . 174 GLY CA . 7234 1 841 . 1 1 174 174 GLY N N 15 106.274 0.050 . 1 . . . . 174 GLY N . 7234 1 842 . 1 1 175 175 ILE H H 1 8.475 0.005 . 1 . . . . 175 ILE HN . 7234 1 843 . 1 1 175 175 ILE C C 13 177.770 0.050 . 1 . . . . 175 ILE CO . 7234 1 844 . 1 1 175 175 ILE CA C 13 62.682 0.050 . 1 . . . . 175 ILE CA . 7234 1 845 . 1 1 175 175 ILE CB C 13 34.727 0.050 . 1 . . . . 175 ILE CB . 7234 1 846 . 1 1 175 175 ILE N N 15 123.725 0.050 . 1 . . . . 175 ILE N . 7234 1 847 . 1 1 176 176 GLN H H 1 7.693 0.005 . 1 . . . . 176 GLN HN . 7234 1 848 . 1 1 176 176 GLN C C 13 177.035 0.050 . 1 . . . . 176 GLN CO . 7234 1 849 . 1 1 176 176 GLN CA C 13 58.249 0.050 . 1 . . . . 176 GLN CA . 7234 1 850 . 1 1 176 176 GLN CB C 13 27.195 0.050 . 1 . . . . 176 GLN CB . 7234 1 851 . 1 1 176 176 GLN N N 15 120.480 0.050 . 1 . . . . 176 GLN N . 7234 1 852 . 1 1 177 177 ALA H H 1 7.712 0.005 . 1 . . . . 177 ALA HN . 7234 1 853 . 1 1 177 177 ALA C C 13 179.755 0.050 . 1 . . . . 177 ALA CO . 7234 1 854 . 1 1 177 177 ALA CA C 13 54.784 0.050 . 1 . . . . 177 ALA CA . 7234 1 855 . 1 1 177 177 ALA CB C 13 19.198 0.050 . 1 . . . . 177 ALA CB . 7234 1 856 . 1 1 177 177 ALA N N 15 122.454 0.050 . 1 . . . . 177 ALA N . 7234 1 857 . 1 1 178 178 ILE H H 1 8.069 0.005 . 1 . . . . 178 ILE HN . 7234 1 858 . 1 1 178 178 ILE C C 13 180.642 0.050 . 1 . . . . 178 ILE CO . 7234 1 859 . 1 1 178 178 ILE CA C 13 64.802 0.050 . 1 . . . . 178 ILE CA . 7234 1 860 . 1 1 178 178 ILE CB C 13 36.339 0.050 . 1 . . . . 178 ILE CB . 7234 1 861 . 1 1 178 178 ILE N N 15 117.948 0.050 . 1 . . . . 178 ILE N . 7234 1 862 . 1 1 179 179 LYS H H 1 8.503 0.005 . 1 . . . . 179 LYS HN . 7234 1 863 . 1 1 179 179 LYS C C 13 180.962 0.050 . 1 . . . . 179 LYS CO . 7234 1 864 . 1 1 179 179 LYS CA C 13 59.832 0.050 . 1 . . . . 179 LYS CA . 7234 1 865 . 1 1 179 179 LYS CB C 13 31.886 0.050 . 1 . . . . 179 LYS CB . 7234 1 866 . 1 1 179 179 LYS N N 15 120.875 0.050 . 1 . . . . 179 LYS N . 7234 1 867 . 1 1 180 180 ASP H H 1 8.458 0.005 . 1 . . . . 180 ASP HN . 7234 1 868 . 1 1 180 180 ASP C C 13 177.346 0.050 . 1 . . . . 180 ASP CO . 7234 1 869 . 1 1 180 180 ASP CA C 13 56.252 0.050 . 1 . . . . 180 ASP CA . 7234 1 870 . 1 1 180 180 ASP CB C 13 38.771 0.050 . 1 . . . . 180 ASP CB . 7234 1 871 . 1 1 180 180 ASP N N 15 118.818 0.050 . 1 . . . . 180 ASP N . 7234 1 872 . 1 1 181 181 SER H H 1 8.112 0.005 . 1 . . . . 181 SER HN . 7234 1 873 . 1 1 181 181 SER C C 13 173.885 0.050 . 1 . . . . 181 SER CO . 7234 1 874 . 1 1 181 181 SER CA C 13 60.406 0.050 . 1 . . . . 181 SER CA . 7234 1 875 . 1 1 181 181 SER CB C 13 64.260 0.050 . 1 . . . . 181 SER CB . 7234 1 876 . 1 1 181 181 SER N N 15 117.343 0.050 . 1 . . . . 181 SER N . 7234 1 877 . 1 1 182 182 GLY H H 1 7.217 0.005 . 1 . . . . 182 GLY HN . 7234 1 878 . 1 1 182 182 GLY C C 13 173.476 0.050 . 1 . . . . 182 GLY CO . 7234 1 879 . 1 1 182 182 GLY CA C 13 44.231 0.050 . 1 . . . . 182 GLY CA . 7234 1 880 . 1 1 182 182 GLY N N 15 109.111 0.050 . 1 . . . . 182 GLY N . 7234 1 881 . 1 1 183 183 ALA H H 1 7.193 0.005 . 1 . . . . 183 ALA HN . 7234 1 882 . 1 1 183 183 ALA C C 13 174.703 0.050 . 1 . . . . 183 ALA CO . 7234 1 883 . 1 1 183 183 ALA CA C 13 50.876 0.050 . 1 . . . . 183 ALA CA . 7234 1 884 . 1 1 183 183 ALA CB C 13 19.521 0.050 . 1 . . . . 183 ALA CB . 7234 1 885 . 1 1 183 183 ALA N N 15 124.317 0.050 . 1 . . . . 183 ALA N . 7234 1 886 . 1 1 184 184 LEU H H 1 8.069 0.005 . 1 . . . . 184 LEU HN . 7234 1 887 . 1 1 184 184 LEU C C 13 174.881 0.050 . 1 . . . . 184 LEU CO . 7234 1 888 . 1 1 184 184 LEU CA C 13 51.816 0.050 . 1 . . . . 184 LEU CA . 7234 1 889 . 1 1 184 184 LEU CB C 13 43.374 0.050 . 1 . . . . 184 LEU CB . 7234 1 890 . 1 1 184 184 LEU N N 15 122.728 0.050 . 1 . . . . 184 LEU N . 7234 1 891 . 1 1 185 185 PRO C C 13 176.357 0.050 . 1 . . . . 185 PRO CO . 7234 1 892 . 1 1 185 185 PRO CA C 13 61.420 0.050 . 1 . . . . 185 PRO CA . 7234 1 893 . 1 1 185 185 PRO CB C 13 31.650 0.050 . 1 . . . . 185 PRO CB . 7234 1 894 . 1 1 186 186 ILE H H 1 8.273 0.005 . 1 . . . . 186 ILE HN . 7234 1 895 . 1 1 186 186 ILE C C 13 178.485 0.050 . 1 . . . . 186 ILE CO . 7234 1 896 . 1 1 186 186 ILE CA C 13 61.522 0.050 . 1 . . . . 186 ILE CA . 7234 1 897 . 1 1 186 186 ILE CB C 13 38.184 0.050 . 1 . . . . 186 ILE CB . 7234 1 898 . 1 1 186 186 ILE N N 15 119.421 0.050 . 1 . . . . 186 ILE N . 7234 1 899 . 1 1 187 187 GLY H H 1 8.927 0.005 . 1 . . . . 187 GLY HN . 7234 1 900 . 1 1 187 187 GLY C C 13 171.352 0.050 . 1 . . . . 187 GLY CO . 7234 1 901 . 1 1 187 187 GLY CA C 13 44.740 0.050 . 1 . . . . 187 GLY CA . 7234 1 902 . 1 1 187 187 GLY N N 15 116.303 0.050 . 1 . . . . 187 GLY N . 7234 1 903 . 1 1 188 188 VAL H H 1 8.111 0.005 . 1 . . . . 188 VAL HN . 7234 1 904 . 1 1 188 188 VAL C C 13 173.894 0.050 . 1 . . . . 188 VAL CO . 7234 1 905 . 1 1 188 188 VAL CA C 13 57.312 0.050 . 1 . . . . 188 VAL CA . 7234 1 906 . 1 1 188 188 VAL CB C 13 32.011 0.050 . 1 . . . . 188 VAL CB . 7234 1 907 . 1 1 188 188 VAL N N 15 119.170 0.050 . 1 . . . . 188 VAL N . 7234 1 908 . 1 1 189 189 GLY H H 1 8.113 0.005 . 1 . . . . 189 GLY HN . 7234 1 909 . 1 1 189 189 GLY C C 13 171.167 0.050 . 1 . . . . 189 GLY CO . 7234 1 910 . 1 1 189 189 GLY CA C 13 44.111 0.050 . 1 . . . . 189 GLY CA . 7234 1 911 . 1 1 189 189 GLY N N 15 113.258 0.050 . 1 . . . . 189 GLY N . 7234 1 912 . 1 1 190 190 ARG H H 1 8.743 0.005 . 1 . . . . 190 ARG HN . 7234 1 913 . 1 1 190 190 ARG C C 13 176.192 0.050 . 1 . . . . 190 ARG CO . 7234 1 914 . 1 1 190 190 ARG CA C 13 52.570 0.050 . 1 . . . . 190 ARG CA . 7234 1 915 . 1 1 190 190 ARG CB C 13 30.127 0.050 . 1 . . . . 190 ARG CB . 7234 1 916 . 1 1 190 190 ARG N N 15 120.924 0.050 . 1 . . . . 190 ARG N . 7234 1 917 . 1 1 191 191 PRO C C 13 178.809 0.050 . 1 . . . . 191 PRO CO . 7234 1 918 . 1 1 191 191 PRO CA C 13 64.261 0.050 . 1 . . . . 191 PRO CA . 7234 1 919 . 1 1 191 191 PRO CB C 13 30.948 0.050 . 1 . . . . 191 PRO CB . 7234 1 920 . 1 1 192 192 GLU H H 1 9.634 0.005 . 1 . . . . 192 GLU HN . 7234 1 921 . 1 1 192 192 GLU C C 13 176.824 0.050 . 1 . . . . 192 GLU CO . 7234 1 922 . 1 1 192 192 GLU CA C 13 59.597 0.050 . 1 . . . . 192 GLU CA . 7234 1 923 . 1 1 192 192 GLU CB C 13 27.902 0.050 . 1 . . . . 192 GLU CB . 7234 1 924 . 1 1 192 192 GLU N N 15 118.922 0.050 . 1 . . . . 192 GLU N . 7234 1 925 . 1 1 193 193 ASP H H 1 7.052 0.005 . 1 . . . . 193 ASP HN . 7234 1 926 . 1 1 193 193 ASP C C 13 177.002 0.050 . 1 . . . . 193 ASP CO . 7234 1 927 . 1 1 193 193 ASP CA C 13 55.165 0.050 . 1 . . . . 193 ASP CA . 7234 1 928 . 1 1 193 193 ASP CB C 13 41.611 0.050 . 1 . . . . 193 ASP CB . 7234 1 929 . 1 1 193 193 ASP N N 15 115.022 0.050 . 1 . . . . 193 ASP N . 7234 1 930 . 1 1 194 194 LEU H H 1 7.692 0.005 . 1 . . . . 194 LEU HN . 7234 1 931 . 1 1 194 194 LEU C C 13 176.562 0.050 . 1 . . . . 194 LEU CO . 7234 1 932 . 1 1 194 194 LEU CA C 13 55.448 0.050 . 1 . . . . 194 LEU CA . 7234 1 933 . 1 1 194 194 LEU CB C 13 42.431 0.050 . 1 . . . . 194 LEU CB . 7234 1 934 . 1 1 194 194 LEU N N 15 116.782 0.050 . 1 . . . . 194 LEU N . 7234 1 935 . 1 1 195 195 GLY H H 1 8.036 0.005 . 1 . . . . 195 GLY HN . 7234 1 936 . 1 1 195 195 GLY C C 13 172.576 0.050 . 1 . . . . 195 GLY CO . 7234 1 937 . 1 1 195 195 GLY CA C 13 43.670 0.050 . 1 . . . . 195 GLY CA . 7234 1 938 . 1 1 195 195 GLY N N 15 108.217 0.050 . 1 . . . . 195 GLY N . 7234 1 939 . 1 1 196 196 ASP H H 1 7.919 0.005 . 1 . . . . 196 ASP HN . 7234 1 940 . 1 1 196 196 ASP C C 13 176.976 0.050 . 1 . . . . 196 ASP CO . 7234 1 941 . 1 1 196 196 ASP CA C 13 53.606 0.050 . 1 . . . . 196 ASP CA . 7234 1 942 . 1 1 196 196 ASP CB C 13 41.085 0.050 . 1 . . . . 196 ASP CB . 7234 1 943 . 1 1 196 196 ASP N N 15 116.721 0.050 . 1 . . . . 196 ASP N . 7234 1 944 . 1 1 197 197 ASP H H 1 8.930 0.005 . 1 . . . . 197 ASP HN . 7234 1 945 . 1 1 197 197 ASP C C 13 175.383 0.050 . 1 . . . . 197 ASP CO . 7234 1 946 . 1 1 197 197 ASP CA C 13 53.590 0.050 . 1 . . . . 197 ASP CA . 7234 1 947 . 1 1 197 197 ASP CB C 13 39.650 0.050 . 1 . . . . 197 ASP CB . 7234 1 948 . 1 1 197 197 ASP N N 15 117.361 0.050 . 1 . . . . 197 ASP N . 7234 1 949 . 1 1 198 198 ILE H H 1 6.794 0.005 . 1 . . . . 198 ILE HN . 7234 1 950 . 1 1 198 198 ILE C C 13 175.362 0.050 . 1 . . . . 198 ILE CO . 7234 1 951 . 1 1 198 198 ILE CA C 13 58.245 0.050 . 1 . . . . 198 ILE CA . 7234 1 952 . 1 1 198 198 ILE CB C 13 40.559 0.050 . 1 . . . . 198 ILE CB . 7234 1 953 . 1 1 198 198 ILE N N 15 113.476 0.050 . 1 . . . . 198 ILE N . 7234 1 954 . 1 1 199 199 VAL H H 1 8.940 0.005 . 1 . . . . 199 VAL HN . 7234 1 955 . 1 1 199 199 VAL C C 13 174.207 0.050 . 1 . . . . 199 VAL CO . 7234 1 956 . 1 1 199 199 VAL CA C 13 63.809 0.050 . 1 . . . . 199 VAL CA . 7234 1 957 . 1 1 199 199 VAL CB C 13 30.304 0.050 . 1 . . . . 199 VAL CB . 7234 1 958 . 1 1 199 199 VAL N N 15 125.441 0.050 . 1 . . . . 199 VAL N . 7234 1 959 . 1 1 200 200 ILE H H 1 7.951 0.005 . 1 . . . . 200 ILE HN . 7234 1 960 . 1 1 200 200 ILE C C 13 176.034 0.050 . 1 . . . . 200 ILE CO . 7234 1 961 . 1 1 200 200 ILE CA C 13 57.833 0.050 . 1 . . . . 200 ILE CA . 7234 1 962 . 1 1 200 200 ILE CB C 13 40.879 0.050 . 1 . . . . 200 ILE CB . 7234 1 963 . 1 1 200 200 ILE N N 15 126.805 0.050 . 1 . . . . 200 ILE N . 7234 1 964 . 1 1 201 201 VAL H H 1 8.790 0.005 . 1 . . . . 201 VAL HN . 7234 1 965 . 1 1 201 201 VAL C C 13 174.211 0.050 . 1 . . . . 201 VAL CO . 7234 1 966 . 1 1 201 201 VAL CA C 13 56.130 0.050 . 1 . . . . 201 VAL CA . 7234 1 967 . 1 1 201 201 VAL CB C 13 31.591 0.050 . 1 . . . . 201 VAL CB . 7234 1 968 . 1 1 201 201 VAL N N 15 120.891 0.050 . 1 . . . . 201 VAL N . 7234 1 969 . 1 1 202 202 PRO C C 13 177.192 0.050 . 1 . . . . 202 PRO CO . 7234 1 970 . 1 1 202 202 PRO CA C 13 63.704 0.050 . 1 . . . . 202 PRO CA . 7234 1 971 . 1 1 202 202 PRO CB C 13 31.122 0.050 . 1 . . . . 202 PRO CB . 7234 1 972 . 1 1 203 203 ASP H H 1 6.826 0.005 . 1 . . . . 203 ASP HN . 7234 1 973 . 1 1 203 203 ASP C C 13 175.409 0.050 . 1 . . . . 203 ASP CO . 7234 1 974 . 1 1 203 203 ASP CA C 13 53.056 0.050 . 1 . . . . 203 ASP CA . 7234 1 975 . 1 1 203 203 ASP CB C 13 41.376 0.050 . 1 . . . . 203 ASP CB . 7234 1 976 . 1 1 203 203 ASP N N 15 110.462 0.050 . 1 . . . . 203 ASP N . 7234 1 977 . 1 1 204 204 THR H H 1 8.125 0.005 . 1 . . . . 204 THR HN . 7234 1 978 . 1 1 204 204 THR C C 13 176.616 0.050 . 1 . . . . 204 THR CO . 7234 1 979 . 1 1 204 204 THR CA C 13 64.979 0.050 . 1 . . . . 204 THR CA . 7234 1 980 . 1 1 204 204 THR CB C 13 68.743 0.050 . 1 . . . . 204 THR CB . 7234 1 981 . 1 1 204 204 THR N N 15 108.991 0.050 . 1 . . . . 204 THR N . 7234 1 982 . 1 1 205 205 SER H H 1 8.904 0.005 . 1 . . . . 205 SER HN . 7234 1 983 . 1 1 205 205 SER C C 13 175.762 0.050 . 1 . . . . 205 SER CO . 7234 1 984 . 1 1 205 205 SER CA C 13 61.206 0.050 . 1 . . . . 205 SER CA . 7234 1 985 . 1 1 205 205 SER CB C 13 61.829 0.050 . 1 . . . . 205 SER CB . 7234 1 986 . 1 1 205 205 SER N N 15 120.287 0.050 . 1 . . . . 205 SER N . 7234 1 987 . 1 1 206 206 HIS H H 1 7.023 0.005 . 1 . . . . 206 HIS HN . 7234 1 988 . 1 1 206 206 HIS C C 13 176.821 0.050 . 1 . . . . 206 HIS CO . 7234 1 989 . 1 1 206 206 HIS CA C 13 56.750 0.050 . 1 . . . . 206 HIS CA . 7234 1 990 . 1 1 206 206 HIS CB C 13 30.482 0.050 . 1 . . . . 206 HIS CB . 7234 1 991 . 1 1 206 206 HIS N N 15 118.384 0.050 . 1 . . . . 206 HIS N . 7234 1 992 . 1 1 207 207 TYR H H 1 7.740 0.005 . 1 . . . . 207 TYR HN . 7234 1 993 . 1 1 207 207 TYR C C 13 173.631 0.050 . 1 . . . . 207 TYR CO . 7234 1 994 . 1 1 207 207 TYR CA C 13 53.920 0.050 . 1 . . . . 207 TYR CA . 7234 1 995 . 1 1 207 207 TYR CB C 13 35.254 0.050 . 1 . . . . 207 TYR CB . 7234 1 996 . 1 1 207 207 TYR N N 15 119.746 0.050 . 1 . . . . 207 TYR N . 7234 1 997 . 1 1 208 208 THR H H 1 7.407 0.005 . 1 . . . . 208 THR HN . 7234 1 998 . 1 1 208 208 THR C C 13 174.788 0.050 . 1 . . . . 208 THR CO . 7234 1 999 . 1 1 208 208 THR CA C 13 58.014 0.050 . 1 . . . . 208 THR CA . 7234 1 1000 . 1 1 208 208 THR CB C 13 71.174 0.050 . 1 . . . . 208 THR CB . 7234 1 1001 . 1 1 208 208 THR N N 15 114.610 0.050 . 1 . . . . 208 THR N . 7234 1 1002 . 1 1 209 209 LEU H H 1 9.466 0.005 . 1 . . . . 209 LEU HN . 7234 1 1003 . 1 1 209 209 LEU C C 13 177.870 0.050 . 1 . . . . 209 LEU CO . 7234 1 1004 . 1 1 209 209 LEU CA C 13 58.334 0.050 . 1 . . . . 209 LEU CA . 7234 1 1005 . 1 1 209 209 LEU CB C 13 39.825 0.050 . 1 . . . . 209 LEU CB . 7234 1 1006 . 1 1 209 209 LEU N N 15 125.197 0.050 . 1 . . . . 209 LEU N . 7234 1 1007 . 1 1 210 210 GLU H H 1 8.543 0.005 . 1 . . . . 210 GLU HN . 7234 1 1008 . 1 1 210 210 GLU C C 13 178.816 0.050 . 1 . . . . 210 GLU CO . 7234 1 1009 . 1 1 210 210 GLU CA C 13 59.520 0.050 . 1 . . . . 210 GLU CA . 7234 1 1010 . 1 1 210 210 GLU CB C 13 28.602 0.050 . 1 . . . . 210 GLU CB . 7234 1 1011 . 1 1 210 210 GLU N N 15 116.710 0.050 . 1 . . . . 210 GLU N . 7234 1 1012 . 1 1 211 211 PHE H H 1 8.195 0.005 . 1 . . . . 211 PHE HN . 7234 1 1013 . 1 1 211 211 PHE C C 13 176.823 0.050 . 1 . . . . 211 PHE CO . 7234 1 1014 . 1 1 211 211 PHE CA C 13 60.778 0.050 . 1 . . . . 211 PHE CA . 7234 1 1015 . 1 1 211 211 PHE CB C 13 39.471 0.050 . 1 . . . . 211 PHE CB . 7234 1 1016 . 1 1 211 211 PHE N N 15 122.575 0.050 . 1 . . . . 211 PHE N . 7234 1 1017 . 1 1 212 212 LEU H H 1 8.370 0.005 . 1 . . . . 212 LEU HN . 7234 1 1018 . 1 1 212 212 LEU C C 13 179.075 0.050 . 1 . . . . 212 LEU CO . 7234 1 1019 . 1 1 212 212 LEU CA C 13 58.898 0.050 . 1 . . . . 212 LEU CA . 7234 1 1020 . 1 1 212 212 LEU CB C 13 39.910 0.050 . 1 . . . . 212 LEU CB . 7234 1 1021 . 1 1 212 212 LEU N N 15 119.723 0.050 . 1 . . . . 212 LEU N . 7234 1 1022 . 1 1 213 213 LYS H H 1 8.356 0.005 . 1 . . . . 213 LYS HN . 7234 1 1023 . 1 1 213 213 LYS C C 13 178.130 0.050 . 1 . . . . 213 LYS CO . 7234 1 1024 . 1 1 213 213 LYS CA C 13 60.550 0.050 . 1 . . . . 213 LYS CA . 7234 1 1025 . 1 1 213 213 LYS CB C 13 32.003 0.050 . 1 . . . . 213 LYS CB . 7234 1 1026 . 1 1 213 213 LYS N N 15 116.363 0.050 . 1 . . . . 213 LYS N . 7234 1 1027 . 1 1 214 214 GLU H H 1 7.798 0.005 . 1 . . . . 214 GLU HN . 7234 1 1028 . 1 1 214 214 GLU C C 13 179.596 0.050 . 1 . . . . 214 GLU CO . 7234 1 1029 . 1 1 214 214 GLU CA C 13 59.101 0.050 . 1 . . . . 214 GLU CA . 7234 1 1030 . 1 1 214 214 GLU CB C 13 28.779 0.050 . 1 . . . . 214 GLU CB . 7234 1 1031 . 1 1 214 214 GLU N N 15 120.645 0.050 . 1 . . . . 214 GLU N . 7234 1 1032 . 1 1 215 215 VAL H H 1 8.251 0.005 . 1 . . . . 215 VAL HN . 7234 1 1033 . 1 1 215 215 VAL C C 13 178.445 0.050 . 1 . . . . 215 VAL CO . 7234 1 1034 . 1 1 215 215 VAL CA C 13 65.743 0.050 . 1 . . . . 215 VAL CA . 7234 1 1035 . 1 1 215 215 VAL CB C 13 30.742 0.050 . 1 . . . . 215 VAL CB . 7234 1 1036 . 1 1 215 215 VAL N N 15 120.559 0.050 . 1 . . . . 215 VAL N . 7234 1 1037 . 1 1 216 216 TRP H H 1 8.437 0.005 . 1 . . . . 216 TRP HN . 7234 1 1038 . 1 1 216 216 TRP C C 13 178.679 0.050 . 1 . . . . 216 TRP CO . 7234 1 1039 . 1 1 216 216 TRP CA C 13 60.569 0.050 . 1 . . . . 216 TRP CA . 7234 1 1040 . 1 1 216 216 TRP CB C 13 28.986 0.050 . 1 . . . . 216 TRP CB . 7234 1 1041 . 1 1 216 216 TRP N N 15 120.720 0.050 . 1 . . . . 216 TRP N . 7234 1 1042 . 1 1 217 217 LEU H H 1 8.189 0.005 . 1 . . . . 217 LEU HN . 7234 1 1043 . 1 1 217 217 LEU C C 13 179.909 0.050 . 1 . . . . 217 LEU CO . 7234 1 1044 . 1 1 217 217 LEU CA C 13 57.071 0.050 . 1 . . . . 217 LEU CA . 7234 1 1045 . 1 1 217 217 LEU CB C 13 40.966 0.050 . 1 . . . . 217 LEU CB . 7234 1 1046 . 1 1 217 217 LEU N N 15 117.207 0.050 . 1 . . . . 217 LEU N . 7234 1 1047 . 1 1 218 218 GLN H H 1 7.835 0.005 . 1 . . . . 218 GLN HN . 7234 1 1048 . 1 1 218 218 GLN C C 13 177.714 0.050 . 1 . . . . 218 GLN CO . 7234 1 1049 . 1 1 218 218 GLN CA C 13 57.171 0.050 . 1 . . . . 218 GLN CA . 7234 1 1050 . 1 1 218 218 GLN CB C 13 27.989 0.050 . 1 . . . . 218 GLN CB . 7234 1 1051 . 1 1 218 218 GLN N N 15 118.304 0.050 . 1 . . . . 218 GLN N . 7234 1 1052 . 1 1 219 219 LYS H H 1 7.522 0.005 . 1 . . . . 219 LYS HN . 7234 1 1053 . 1 1 219 219 LYS C C 13 176.614 0.050 . 1 . . . . 219 LYS CO . 7234 1 1054 . 1 1 219 219 LYS CA C 13 55.410 0.050 . 1 . . . . 219 LYS CA . 7234 1 1055 . 1 1 219 219 LYS CB C 13 31.358 0.050 . 1 . . . . 219 LYS CB . 7234 1 1056 . 1 1 219 219 LYS N N 15 118.013 0.050 . 1 . . . . 219 LYS N . 7234 1 1057 . 1 1 220 220 GLN H H 1 7.623 0.005 . 1 . . . . 220 GLN HN . 7234 1 1058 . 1 1 220 220 GLN C C 13 175.098 0.050 . 1 . . . . 220 GLN CO . 7234 1 1059 . 1 1 220 220 GLN CA C 13 55.178 0.050 . 1 . . . . 220 GLN CA . 7234 1 1060 . 1 1 220 220 GLN CB C 13 27.842 0.050 . 1 . . . . 220 GLN CB . 7234 1 1061 . 1 1 220 220 GLN N N 15 119.971 0.050 . 1 . . . . 220 GLN N . 7234 1 1062 . 1 1 221 221 LYS H H 1 7.550 0.005 . 1 . . . . 221 LYS HN . 7234 1 1063 . 1 1 221 221 LYS C C 13 181.486 0.050 . 1 . . . . 221 LYS CO . 7234 1 1064 . 1 1 221 221 LYS CA C 13 57.271 0.050 . 1 . . . . 221 LYS CA . 7234 1 1065 . 1 1 221 221 LYS CB C 13 32.412 0.050 . 1 . . . . 221 LYS CB . 7234 1 1066 . 1 1 221 221 LYS N N 15 127.553 0.050 . 1 . . . . 221 LYS N . 7234 1 stop_ save_