data_18755 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18755 _Entry.Title ; NMR Structure of Mdm2 (6-125) with Pip-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-02 _Entry.Accession_date 2012-10-02 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Klaus Michelsen . B. . 18755 2 John Jordan . B. . 18755 3 Jeffrey Lewis . . . 18755 4 Alexander Long . M. . 18755 5 Evelyn Yang . . . 18755 6 Yosup Rew . . . 18755 7 Jing Zhou . . . 18755 8 Peter Yakowec . . . 18755 9 Paul Schnier . D. . 18755 10 Xin Huang . . . 18755 11 Leszek Poppe . . . 18755 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18755 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Mdm2 . 18755 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18755 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 405 18755 '15N chemical shifts' 113 18755 '1H chemical shifts' 609 18755 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 . . 2014-07-02 2012-10-02 update BMRB 'update entry citation' 18755 1 . . 2012-11-02 2012-10-02 original author 'original release' 18755 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LZG 'BMRB Entry Tracking System' 18755 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18755 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22991965 _Citation.Full_citation . _Citation.Title 'Ordering of the N-terminus of human MDM2 by small molecule inhibitors.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 134 _Citation.Journal_issue 41 _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 17059 _Citation.Page_last 17067 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Klaus Michelsen . . . 18755 1 2 John Jordan . B. . 18755 1 3 Jeffrey Lewis . . . 18755 1 4 Alexander Long . M. . 18755 1 5 Evelyn Yang . . . 18755 1 6 Yosup Rew . . . 18755 1 7 Jing Zhou . . . 18755 1 8 Peter Yakowec . . . 18755 1 9 Paul Schnier . D. . 18755 1 10 Xin Huang . . . 18755 1 11 Leszek Poppe . . . 18755 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18755 _Assembly.ID 1 _Assembly.Name 'Mdm2 (6-125) with Pip-1' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A . yes native no no . . . 18755 1 2 '(5-HYDROXY-1H-INDOL-3-YL)ACETIC ACID_1' 2 $entity_0R3 B . no native no no . . . 18755 1 3 '(5-HYDROXY-1H-INDOL-3-YL)ACETIC ACID_2' 2 $entity_0R3 B . no native no no . . . 18755 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 18755 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MCNTNMSVPTDGAVTTSQIP ASEQETLVRPKPLLLKLLKS VGAQKDTYTMKEVLFYLGQY IMTKRLYDEKQQIVYCSNDL LGDLFGVPSFSVKEHRKIYT MIYRNLVVVNQQESSDSGTS VSEN ; _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 124 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13882.983 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 11569 . MIP-MDM2 . . . . . 79.84 131 96.97 97.98 7.77e-61 . . . . 18755 1 2 no BMRB 18876 . entity_1 . . . . . 86.29 107 99.07 99.07 7.94e-69 . . . . 18755 1 3 no BMRB 2410 . "N-terminal domain of the human murine double minute clone 2 protein" . . . . . 95.16 119 99.15 99.15 9.70e-78 . . . . 18755 1 4 no PDB 1RV1 . "Crystal Structure Of Human Mdm2 With An Imidazoline Inhibitor" . . . . . 68.55 85 97.65 97.65 4.48e-50 . . . . 18755 1 5 no PDB 1T4E . "Structure Of Human Mdm2 In Complex With A Benzodiazepine Inhibitor" . . . . . 76.61 96 98.95 98.95 6.20e-59 . . . . 18755 1 6 no PDB 1T4F . "Structure Of Human Mdm2 In Complex With An Optimized P53 Peptide" . . . . . 87.90 110 99.08 99.08 1.44e-69 . . . . 18755 1 7 no PDB 1YCR . "Mdm2 Bound To The Transactivation Domain Of P53" . . . . . 87.90 109 99.08 99.08 1.27e-69 . . . . 18755 1 8 no PDB 1Z1M . "Nmr Structure Of Unliganded Mdm2" . . . . . 95.16 119 99.15 99.15 9.70e-78 . . . . 18755 1 9 no PDB 2AXI . "Hdm2 In Complex With A Beta-hairpin" . . . . . 87.90 115 99.08 99.08 4.27e-70 . . . . 18755 1 10 no PDB 2GV2 . "Mdm2 In Complex With An 8-Mer P53 Peptide Analogue" . . . . . 87.90 110 99.08 99.08 1.44e-69 . . . . 18755 1 11 no PDB 2LZG . "Nmr Structure Of Mdm2 (6-125) With Pip-1" . . . . . 100.81 125 99.20 99.20 4.89e-83 . . . . 18755 1 12 no PDB 2M86 . "Solution Structure Of Hdm2 With Engineered Cyclotide" . . . . . 87.90 129 99.08 99.08 5.23e-70 . . . . 18755 1 13 no PDB 2MPS . "Structure Of Complex Of Mdm2(3-109) And P73 Tad(10-25)" . . . . . 86.29 107 99.07 99.07 7.94e-69 . . . . 18755 1 14 no PDB 2RUH . "Chemical Shift Assignments For Mip And Mdm2 In Bound State" . . . . . 79.84 131 96.97 97.98 7.77e-61 . . . . 18755 1 15 no PDB 3EQS . "Crystal Structure Of Human Mdm2 In Complex With A 12-Mer Peptide Inhibitor" . . . . . 68.55 85 98.82 98.82 4.47e-51 . . . . 18755 1 16 no PDB 3G03 . "Structure Of Human Mdm2 In Complex With High Affinity Peptide" . . . . . 87.10 109 99.07 99.07 4.95e-69 . . . . 18755 1 17 no PDB 3IUX . "Crystal Structure Of Human Mdm2 In Complex With A Potent Miniature Protein Inhibitor (18-Residues)" . . . . . 68.55 85 98.82 98.82 4.47e-51 . . . . 18755 1 18 no PDB 3IWY . "Crystal Structure Of Human Mdm2 Complexed With D-peptide (12 Residues)" . . . . . 68.55 85 98.82 98.82 4.47e-51 . . . . 18755 1 19 no PDB 3JZK . "Crystal Structure Of Mdm2 With Chromenotriazolopyrimidine 1" . . . . . 76.61 96 98.95 98.95 6.20e-59 . . . . 18755 1 20 no PDB 3JZR . "Human Mdm2 Liganded With A 12mer Peptide Inhibitor (Pdi6w)" . . . . . 87.90 110 99.08 99.08 1.44e-69 . . . . 18755 1 21 no PDB 3JZS . "Human Mdm2 Liganded With A 12mer Peptide Inhibitor (Pdiq)" . . . . . 69.35 86 98.84 98.84 5.76e-52 . . . . 18755 1 22 no PDB 3LBK . "Structure Of Human Mdm2 Protein In Complex With A Small Molecule Inhibitor" . . . . . 75.81 95 97.87 97.87 2.81e-57 . . . . 18755 1 23 no PDB 3LBL . "Structure Of Human Mdm2 Protein In Complex With Mi-63-Analog" . . . . . 75.81 95 98.94 98.94 2.02e-58 . . . . 18755 1 24 no PDB 3LNJ . "Crystal Structure Of Human Mdm2 In Complex With D-Peptide Inhibitor (Dpmi-Alpha)" . . . . . 68.55 85 98.82 98.82 4.47e-51 . . . . 18755 1 25 no PDB 3LNZ . "Crystal Structure Of Human Mdm2 With A 12-Mer Peptide Inhibitor Pmi (N8a Mutant)" . . . . . 68.55 85 98.82 98.82 4.47e-51 . . . . 18755 1 26 no PDB 3TJ2 . "Structure Of A Novel Submicromolar Mdm2 Inhibitor" . . . . . 75.81 95 98.94 98.94 2.02e-58 . . . . 18755 1 27 no PDB 3TPX . "Crystal Structure Of Human Mdm2 In Complex With A Trifluoromethylated D-peptide Inhibitor" . . . . . 68.55 85 98.82 98.82 4.47e-51 . . . . 18755 1 28 no PDB 3TU1 . "Exhaustive Fluorine Scanning Towards Potent P53-Mdm2 Antagonist" . . . . . 87.10 108 99.07 99.07 5.07e-69 . . . . 18755 1 29 no PDB 3V3B . "Structure Of The Stapled P53 Peptide Bound To Mdm2" . . . . . 70.16 88 98.85 98.85 1.26e-52 . . . . 18755 1 30 no PDB 3VBG . "Structure Of Hdm2 With Dimer Inducing Indolyl Hydantoin Ro-2443" . . . . . 68.55 85 97.65 97.65 4.48e-50 . . . . 18755 1 31 no PDB 3VZV . "Crystal Structure Of Human Mdm2 With A Dihydroimidazothiazole Inhibitor" . . . . . 68.55 87 97.65 97.65 5.97e-50 . . . . 18755 1 32 no PDB 3W69 . "Crystal Structure Of Human Mdm2 With A Dihydroimidazothiazole Inhibitor" . . . . . 68.55 87 97.65 97.65 5.97e-50 . . . . 18755 1 33 no PDB 4DIJ . "The Central Valine Concept Provides An Entry In A New Class Of Non Peptide Inhibitors Of The P53-Mdm2 Interaction" . . . . . 76.61 96 97.89 97.89 6.52e-58 . . . . 18755 1 34 no PDB 4ERE . "Crystal Structure Of Mdm2 (17-111) In Complex With Compound 23" . . . . . 76.61 96 98.95 98.95 6.20e-59 . . . . 18755 1 35 no PDB 4ERF . "Crystal Structure Of Mdm2 (17-111) In Complex With Compound 29 (Am- 8553)" . . . . . 76.61 96 98.95 98.95 6.20e-59 . . . . 18755 1 36 no PDB 4HBM . "Ordering Of The N Terminus Of Human Mdm2 By Small Molecule Inhibitors" . . . . . 96.77 120 99.17 99.17 2.40e-78 . . . . 18755 1 37 no PDB 4HFZ . "Crystal Structure Of An Mdm2/p53 Peptide Complex" . . . . . 87.90 109 97.25 97.25 3.72e-68 . . . . 18755 1 38 no PDB 4JV7 . "Co-crystal Structure Of Mdm2 With Inhibitor (2s,5r,6s)-2-benzyl-5,6- Bis(4-bromophenyl)-4-methylmorpholin-3-one" . . . . . 75.81 96 98.94 98.94 2.53e-58 . . . . 18755 1 39 no PDB 4JV9 . "Co-crystal Structure Of Mdm2 With Inhibitor (2s,5r,6s)-2-benzyl-5,6- Bis(4-chlorophenyl)-4-methylmorpholin-3-one" . . . . . 75.81 96 98.94 98.94 2.53e-58 . . . . 18755 1 40 no PDB 4JVE . "Co-crystal Structure Of Mdm2 With Inhibitor (2r,3e)-2-[(2s,3r,6s)-2,3- Bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-" . . . . . 75.81 96 98.94 98.94 2.53e-58 . . . . 18755 1 41 no PDB 4JVR . "Co-crystal Structure Of Mdm2 With Inhibitor (2's,3r,4's,5'r)-n-(2- Aminoethyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2- D" . . . . . 75.81 96 98.94 98.94 2.53e-58 . . . . 18755 1 42 no PDB 4JWR . "Co-crystal Structure Of Mdm2 With Inhibitor {(2s,5r,6s)-6-(3- Chlorophenyl)-5-(4-chlorophenyl)-4-[(2s)-1-hydroxybutan-2-yl]-3- " . . . . . 76.61 95 98.95 98.95 5.23e-59 . . . . 18755 1 43 no PDB 4MDN . "Structure Of A Novel Submicromolar Mdm2 Inhibitor" . . . . . 75.00 94 98.92 98.92 1.89e-57 . . . . 18755 1 44 no PDB 4MDQ . "Structure Of A Novel Submicromolar Mdm2 Inhibitor" . . . . . 69.35 86 98.84 98.84 8.43e-52 . . . . 18755 1 45 no PDB 4OAS . "Co-crystal Structure Of Mdm2 (17-111) In Complex With Compound 25" . . . . . 76.61 96 98.95 98.95 6.20e-59 . . . . 18755 1 46 no PDB 4OBA . "Co-crystal Structure Of Mdm2 With Inhibitor Compound 4" . . . . . 76.61 96 98.95 98.95 6.20e-59 . . . . 18755 1 47 no PDB 4OCC . "Co-crystal Structure Of Mdm2(17-111) In Complex With Compound 48" . . . . . 76.61 96 98.95 98.95 6.20e-59 . . . . 18755 1 48 no PDB 4ODE . "Co-crystal Structure Of Mdm2 With Inhibitor Compound 4" . . . . . 84.68 105 99.05 99.05 5.98e-67 . . . . 18755 1 49 no PDB 4ODF . "Co-crystal Structure Of Mdm2 With Inhibitor Compound 47" . . . . . 84.68 105 99.05 99.05 5.98e-67 . . . . 18755 1 50 no PDB 4OGN . "Co-crystal Structure Of Mdm2 With Inhbitor Compound 3" . . . . . 84.68 105 99.05 99.05 5.98e-67 . . . . 18755 1 51 no PDB 4OGT . "Co-crystal Structure Of Mdm2 With Inhbitor Compound 46" . . . . . 84.68 105 99.05 99.05 5.98e-67 . . . . 18755 1 52 no PDB 4OGV . "Co-crystal Structure Of Mdm2 With Inhibitor Compound 49" . . . . . 76.61 95 98.95 98.95 5.23e-59 . . . . 18755 1 53 no PDB 4OQ3 . "Tetra-substituted Imidazoles As A New Class Of Inhibitors Of The P53- Mdm2 Interaction" . . . . . 76.61 96 97.89 97.89 6.52e-58 . . . . 18755 1 54 no PDB 4QO4 . "Co-crystal Structure Of Mdm2 (17-111) With Compound 16, {(3r,5r,6s)-5- (3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1s)-1-(6-cyclopr" . . . . . 76.61 96 98.95 98.95 6.20e-59 . . . . 18755 1 55 no PDB 4QOC . "Crystal Structure Of Compound 16 Bound To Mdm2(17-111), {(3r,5r,6s)-5- (3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1s)-1-cyclopropy" . . . . . 76.61 96 98.95 98.95 6.20e-59 . . . . 18755 1 56 no PDB 4UMN . "Structure Of A Stapled Peptide Antagonist Bound To Nutlin- Resistant Mdm2" . . . . . 96.77 120 98.33 98.33 1.95e-77 . . . . 18755 1 57 no PDB 4WT2 . "Co-crystal Structure Of Mdm2 In Complex With Am-7209" . . . . . 84.68 105 99.05 99.05 5.98e-67 . . . . 18755 1 58 no PDB 4ZYC . "Discovery Of Dihydroisoquinolinone Derivatives As Novel Inhibitors Of The P53-mdm2 Interaction With A Distinct Binding Mode: Hd" . . . . . 76.61 96 97.89 97.89 6.52e-58 . . . . 18755 1 59 no PDB 4ZYF . "Discovery Of Nvp-cgm097 - A Highly Potent And Selective Mdm2 Inhibitor Undergoing Phase 1 Clinical Trials In P53wt Tumors: Hdm2" . . . . . 76.61 96 98.95 98.95 6.20e-59 . . . . 18755 1 60 no PDB 4ZYI . "Discovery Of Nvp-cgm097 - A Highly Potent And Selective Mdm2 Inhibitor Undergoing Phase 1 Clinical Trials In P53wt Tumors: Hdm2" . . . . . 76.61 96 98.95 98.95 6.20e-59 . . . . 18755 1 61 no DBJ BAF83030 . "unnamed protein product [Homo sapiens]" . . . . . 100.81 491 99.20 99.20 3.53e-79 . . . . 18755 1 62 no DBJ BAJ17752 . "Mdm2 p53 binding protein homolog [synthetic construct]" . . . . . 100.81 497 99.20 99.20 3.52e-79 . . . . 18755 1 63 no EMBL CAA78055 . "p53 associated [Homo sapiens]" . . . . . 100.81 491 99.20 99.20 3.53e-79 . . . . 18755 1 64 no EMBL CAD23251 . "MDM2 isoform KB9 [Homo sapiens]" . . . . . 100.81 243 99.20 99.20 1.62e-81 . . . . 18755 1 65 no EMBL CAD36959 . "p53-binding protein [Homo sapiens]" . . . . . 100.81 166 99.20 99.20 4.29e-82 . . . . 18755 1 66 no EMBL CAH89564 . "hypothetical protein [Pongo abelii]" . . . . . 100.81 497 99.20 99.20 3.45e-79 . . . . 18755 1 67 no EMBL CAP16708 . "MDM2 protein [Homo sapiens]" . . . . . 100.81 413 99.20 99.20 4.17e-80 . . . . 18755 1 68 no GB AAA60568 . "p53 associated [Homo sapiens]" . . . . . 100.81 491 99.20 99.20 3.53e-79 . . . . 18755 1 69 no GB AAI48523 . "Mdm2 p53 binding protein homolog (mouse), partial [synthetic construct]" . . . . . 100.81 497 99.20 99.20 3.52e-79 . . . . 18755 1 70 no GB AAI52385 . "MDM2 protein, partial [Homo sapiens]" . . . . . 100.81 490 99.20 99.20 3.09e-79 . . . . 18755 1 71 no GB AAI52391 . "MDM2 protein, partial [Homo sapiens]" . . . . . 100.81 490 99.20 99.20 3.09e-79 . . . . 18755 1 72 no GB AAI53118 . "Mdm2 p53 binding protein homolog (mouse) [synthetic construct]" . . . . . 100.81 497 99.20 99.20 3.52e-79 . . . . 18755 1 73 no PRF 1814460A . "p53-associated protein" . . . . . 100.81 491 99.20 99.20 3.53e-79 . . . . 18755 1 74 no REF NP_001124685 . "E3 ubiquitin-protein ligase Mdm2 [Pongo abelii]" . . . . . 100.81 497 99.20 99.20 3.45e-79 . . . . 18755 1 75 no REF NP_001138809 . "E3 ubiquitin-protein ligase Mdm2 isoform g [Homo sapiens]" . . . . . 100.81 444 99.20 99.20 1.41e-79 . . . . 18755 1 76 no REF NP_001138811 . "E3 ubiquitin-protein ligase Mdm2 isoform h [Homo sapiens]" . . . . . 91.94 442 99.12 99.12 2.19e-62 . . . . 18755 1 77 no REF NP_001253331 . "E3 ubiquitin-protein ligase Mdm2 [Macaca mulatta]" . . . . . 100.81 497 99.20 99.20 3.10e-79 . . . . 18755 1 78 no REF NP_002383 . "E3 ubiquitin-protein ligase Mdm2 isoform a [Homo sapiens]" . . . . . 100.81 497 99.20 99.20 3.52e-79 . . . . 18755 1 79 no SP Q00987 . "RecName: Full=E3 ubiquitin-protein ligase Mdm2; AltName: Full=Double minute 2 protein; Short=Hdm2; AltName: Full=Oncoprotein Md" . . . . . 100.81 491 99.20 99.20 3.53e-79 . . . . 18755 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 . 18755 1 2 . CYS . 18755 1 3 . ASN . 18755 1 4 . THR . 18755 1 5 . ASN . 18755 1 6 . MET . 18755 1 7 . SER . 18755 1 8 . VAL . 18755 1 9 . PRO . 18755 1 10 . THR . 18755 1 11 . ASP . 18755 1 12 . GLY . 18755 1 13 . ALA . 18755 1 14 . VAL . 18755 1 15 . THR . 18755 1 16 . THR . 18755 1 17 . SER . 18755 1 18 . GLN . 18755 1 19 . ILE . 18755 1 20 . PRO . 18755 1 21 . ALA . 18755 1 22 . SER . 18755 1 23 . GLU . 18755 1 24 . GLN . 18755 1 25 . GLU . 18755 1 26 . THR . 18755 1 27 . LEU . 18755 1 28 . VAL . 18755 1 29 . ARG . 18755 1 30 . PRO . 18755 1 31 . LYS . 18755 1 32 . PRO . 18755 1 33 . LEU . 18755 1 34 . LEU . 18755 1 35 . LEU . 18755 1 36 . LYS . 18755 1 37 . LEU . 18755 1 38 . LEU . 18755 1 39 . LYS . 18755 1 40 . SER . 18755 1 41 . VAL . 18755 1 42 . GLY . 18755 1 43 . ALA . 18755 1 44 . GLN . 18755 1 45 . LYS . 18755 1 46 . ASP . 18755 1 47 . THR . 18755 1 48 . TYR . 18755 1 49 . THR . 18755 1 50 . MET . 18755 1 51 . LYS . 18755 1 52 . GLU . 18755 1 53 . VAL . 18755 1 54 . LEU . 18755 1 55 . PHE . 18755 1 56 . TYR . 18755 1 57 . LEU . 18755 1 58 . GLY . 18755 1 59 . GLN . 18755 1 60 . TYR . 18755 1 61 . ILE . 18755 1 62 . MET . 18755 1 63 . THR . 18755 1 64 . LYS . 18755 1 65 . ARG . 18755 1 66 . LEU . 18755 1 67 . TYR . 18755 1 68 . ASP . 18755 1 69 . GLU . 18755 1 70 . LYS . 18755 1 71 . GLN . 18755 1 72 . GLN . 18755 1 73 . ILE . 18755 1 74 . VAL . 18755 1 75 . TYR . 18755 1 76 . CYS . 18755 1 77 . SER . 18755 1 78 . ASN . 18755 1 79 . ASP . 18755 1 80 . LEU . 18755 1 81 . LEU . 18755 1 82 . GLY . 18755 1 83 . ASP . 18755 1 84 . LEU . 18755 1 85 . PHE . 18755 1 86 . GLY . 18755 1 87 . VAL . 18755 1 88 . PRO . 18755 1 89 . SER . 18755 1 90 . PHE . 18755 1 91 . SER . 18755 1 92 . VAL . 18755 1 93 . LYS . 18755 1 94 . GLU . 18755 1 95 . HIS . 18755 1 96 . ARG . 18755 1 97 . LYS . 18755 1 98 . ILE . 18755 1 99 . TYR . 18755 1 100 . THR . 18755 1 101 . MET . 18755 1 102 . ILE . 18755 1 103 . TYR . 18755 1 104 . ARG . 18755 1 105 . ASN . 18755 1 106 . LEU . 18755 1 107 . VAL . 18755 1 108 . VAL . 18755 1 109 . VAL . 18755 1 110 . ASN . 18755 1 111 . GLN . 18755 1 112 . GLN . 18755 1 113 . GLU . 18755 1 114 . SER . 18755 1 115 . SER . 18755 1 116 . ASP . 18755 1 117 . SER . 18755 1 118 . GLY . 18755 1 119 . THR . 18755 1 120 . SER . 18755 1 121 . VAL . 18755 1 122 . SER . 18755 1 123 . GLU . 18755 1 124 . ASN . 18755 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 18755 1 . CYS 2 2 18755 1 . ASN 3 3 18755 1 . THR 4 4 18755 1 . ASN 5 5 18755 1 . MET 6 6 18755 1 . SER 7 7 18755 1 . VAL 8 8 18755 1 . PRO 9 9 18755 1 . THR 10 10 18755 1 . ASP 11 11 18755 1 . GLY 12 12 18755 1 . ALA 13 13 18755 1 . VAL 14 14 18755 1 . THR 15 15 18755 1 . THR 16 16 18755 1 . SER 17 17 18755 1 . GLN 18 18 18755 1 . ILE 19 19 18755 1 . PRO 20 20 18755 1 . ALA 21 21 18755 1 . SER 22 22 18755 1 . GLU 23 23 18755 1 . GLN 24 24 18755 1 . GLU 25 25 18755 1 . THR 26 26 18755 1 . LEU 27 27 18755 1 . VAL 28 28 18755 1 . ARG 29 29 18755 1 . PRO 30 30 18755 1 . LYS 31 31 18755 1 . PRO 32 32 18755 1 . LEU 33 33 18755 1 . LEU 34 34 18755 1 . LEU 35 35 18755 1 . LYS 36 36 18755 1 . LEU 37 37 18755 1 . LEU 38 38 18755 1 . LYS 39 39 18755 1 . SER 40 40 18755 1 . VAL 41 41 18755 1 . GLY 42 42 18755 1 . ALA 43 43 18755 1 . GLN 44 44 18755 1 . LYS 45 45 18755 1 . ASP 46 46 18755 1 . THR 47 47 18755 1 . TYR 48 48 18755 1 . THR 49 49 18755 1 . MET 50 50 18755 1 . LYS 51 51 18755 1 . GLU 52 52 18755 1 . VAL 53 53 18755 1 . LEU 54 54 18755 1 . PHE 55 55 18755 1 . TYR 56 56 18755 1 . LEU 57 57 18755 1 . GLY 58 58 18755 1 . GLN 59 59 18755 1 . TYR 60 60 18755 1 . ILE 61 61 18755 1 . MET 62 62 18755 1 . THR 63 63 18755 1 . LYS 64 64 18755 1 . ARG 65 65 18755 1 . LEU 66 66 18755 1 . TYR 67 67 18755 1 . ASP 68 68 18755 1 . GLU 69 69 18755 1 . LYS 70 70 18755 1 . GLN 71 71 18755 1 . GLN 72 72 18755 1 . ILE 73 73 18755 1 . VAL 74 74 18755 1 . TYR 75 75 18755 1 . CYS 76 76 18755 1 . SER 77 77 18755 1 . ASN 78 78 18755 1 . ASP 79 79 18755 1 . LEU 80 80 18755 1 . LEU 81 81 18755 1 . GLY 82 82 18755 1 . ASP 83 83 18755 1 . LEU 84 84 18755 1 . PHE 85 85 18755 1 . GLY 86 86 18755 1 . VAL 87 87 18755 1 . PRO 88 88 18755 1 . SER 89 89 18755 1 . PHE 90 90 18755 1 . SER 91 91 18755 1 . VAL 92 92 18755 1 . LYS 93 93 18755 1 . GLU 94 94 18755 1 . HIS 95 95 18755 1 . ARG 96 96 18755 1 . LYS 97 97 18755 1 . ILE 98 98 18755 1 . TYR 99 99 18755 1 . THR 100 100 18755 1 . MET 101 101 18755 1 . ILE 102 102 18755 1 . TYR 103 103 18755 1 . ARG 104 104 18755 1 . ASN 105 105 18755 1 . LEU 106 106 18755 1 . VAL 107 107 18755 1 . VAL 108 108 18755 1 . VAL 109 109 18755 1 . ASN 110 110 18755 1 . GLN 111 111 18755 1 . GLN 112 112 18755 1 . GLU 113 113 18755 1 . SER 114 114 18755 1 . SER 115 115 18755 1 . ASP 116 116 18755 1 . SER 117 117 18755 1 . GLY 118 118 18755 1 . THR 119 119 18755 1 . SER 120 120 18755 1 . VAL 121 121 18755 1 . SER 122 122 18755 1 . GLU 123 123 18755 1 . ASN 124 124 18755 1 stop_ save_ save_entity_0R3 _Entity.Sf_category entity _Entity.Sf_framecode entity_0R3 _Entity.Entry_ID 18755 _Entity.ID 2 _Entity.BMRB_code 0R3 _Entity.Name '{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl}acetic acid' _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID 0R3 _Entity.Nonpolymer_comp_label $chem_comp_0R3 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 478.408 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl}acetic acid' BMRB 18755 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl}acetic acid' BMRB 18755 2 0R3 'Three letter code' 18755 2 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 1 0R3 $chem_comp_0R3 18755 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 0R3 C1 18755 2 2 1 0R3 C10 18755 2 3 1 0R3 C11 18755 2 4 1 0R3 C12 18755 2 5 1 0R3 C13 18755 2 6 1 0R3 C14 18755 2 7 1 0R3 C15 18755 2 8 1 0R3 C16 18755 2 9 1 0R3 C17 18755 2 10 1 0R3 C18 18755 2 11 1 0R3 C19 18755 2 12 1 0R3 C2 18755 2 13 1 0R3 C20 18755 2 14 1 0R3 C21 18755 2 15 1 0R3 C22 18755 2 16 1 0R3 C23 18755 2 17 1 0R3 C24 18755 2 18 1 0R3 C25 18755 2 19 1 0R3 C3 18755 2 20 1 0R3 C4 18755 2 21 1 0R3 C5 18755 2 22 1 0R3 C6 18755 2 23 1 0R3 C7 18755 2 24 1 0R3 C8 18755 2 25 1 0R3 C9 18755 2 26 1 0R3 CL1 18755 2 27 1 0R3 CL2 18755 2 28 1 0R3 H1 18755 2 29 1 0R3 H10 18755 2 30 1 0R3 H11 18755 2 31 1 0R3 H12 18755 2 32 1 0R3 H13 18755 2 33 1 0R3 H14 18755 2 34 1 0R3 H15 18755 2 35 1 0R3 H16 18755 2 36 1 0R3 H17 18755 2 37 1 0R3 H18 18755 2 38 1 0R3 H19 18755 2 39 1 0R3 H2 18755 2 40 1 0R3 H20 18755 2 41 1 0R3 H21 18755 2 42 1 0R3 H22 18755 2 43 1 0R3 H23 18755 2 44 1 0R3 H24 18755 2 45 1 0R3 H25 18755 2 46 1 0R3 H26 18755 2 47 1 0R3 H27 18755 2 48 1 0R3 H28 18755 2 49 1 0R3 H29 18755 2 50 1 0R3 H3 18755 2 51 1 0R3 H4 18755 2 52 1 0R3 H5 18755 2 53 1 0R3 H6 18755 2 54 1 0R3 H7 18755 2 55 1 0R3 H8 18755 2 56 1 0R3 H9 18755 2 57 1 0R3 N1 18755 2 58 1 0R3 O1 18755 2 59 1 0R3 O2 18755 2 60 1 0R3 O3 18755 2 61 1 0R3 O4 18755 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18755 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18755 1 2 2 $entity_0R3 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18755 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 18755 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . Proprietary . . . . . . 18755 1 2 2 $entity_0R3 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18755 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_0R3 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_0R3 _Chem_comp.Entry_ID 18755 _Chem_comp.ID 0R3 _Chem_comp.Provenance PDB _Chem_comp.Name '{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl}acetic acid' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 0R3 _Chem_comp.PDB_code 0R3 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-05-19 _Chem_comp.Modified_date 2012-05-19 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 0R3 _Chem_comp.Number_atoms_all 61 _Chem_comp.Number_atoms_nh 32 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C25H29Cl2NO4/c1-4-21(15(2)29)28-23(16-8-10-18(26)11-9-16)20(17-6-5-7-19(27)12-17)13-25(3,24(28)32)14-22(30)31/h5-12,15,20-21,23,29H,4,13-14H2,1-3H3,(H,30,31)/t15-,20+,21-,23+,25+/m0/s1 _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 yes _Chem_comp.Formula 'C25 H29 Cl2 N O4' _Chem_comp.Formula_weight 478.408 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 4ERF _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 CCC(C(C)O)N1C(C(CC(C1=O)(C)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl SMILES 'OpenEye OEToolkits' 1.7.6 18755 0R3 CC[C@@H]([C@H](C)O)N1[C@@H]([C@H](C[C@](C1=O)(C)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 18755 0R3 CC[C@@H]([C@H](C)O)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3 SMILES_CANONICAL CACTVS 3.370 18755 0R3 CC[CH]([CH](C)O)N1[CH]([CH](C[C](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3 SMILES CACTVS 3.370 18755 0R3 InChI=1S/C25H29Cl2NO4/c1-4-21(15(2)29)28-23(16-8-10-18(26)11-9-16)20(17-6-5-7-19(27)12-17)13-25(3,24(28)32)14-22(30)31/h5-12,15,20-21,23,29H,4,13-14H2,1-3H3,(H,30,31)/t15-,20+,21-,23+,25+/m0/s1 InChI InChI 1.03 18755 0R3 O=C(O)CC3(C(=O)N(C(C(O)C)CC)C(c1ccc(Cl)cc1)C(c2cccc(Cl)c2)C3)C SMILES ACDLabs 12.01 18755 0R3 YUALYRLIFVPOHL-VPLUBSIMSA-N InChIKey InChI 1.03 18755 0R3 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 '2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxidanylidene-1-[(2S,3S)-2-oxidanylpentan-3-yl]piperidin-3-yl]ethanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 18755 0R3 '{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl}acetic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 18755 0R3 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 C17 C17 C17 C17 . C . . N 0 . . . 1 yes no . . . . -16.200 . 2.578 . -15.127 . -2.315 2.174 0.351 1 . 18755 0R3 C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . -17.131 . 3.598 . -15.079 . -3.637 2.570 0.247 2 . 18755 0R3 CL2 CL2 CL2 CL2 . CL . . N 0 . . . 0 no no . . . . -16.658 . 5.013 . -14.276 . -4.440 3.279 1.613 3 . 18755 0R3 C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . -18.354 . 3.498 . -15.715 . -4.318 2.401 -0.945 4 . 18755 0R3 C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . -18.669 . 2.329 . -16.445 . -3.677 1.837 -2.032 5 . 18755 0R3 C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . -17.727 . 1.286 . -16.512 . -2.357 1.441 -1.928 6 . 18755 0R3 C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -16.478 . 1.405 . -15.854 . -1.674 1.615 -0.739 7 . 18755 0R3 C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . -15.397 . 0.334 . -15.973 . -0.235 1.184 -0.626 8 . 18755 0R3 C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . -15.880 . -1.036 . -15.596 . 0.640 2.395 -0.279 9 . 18755 0R3 C4 C4 C4 C4 . C . . R 0 . . . 1 no no . . . . -14.753 . -2.062 . -15.465 . 2.108 1.968 -0.351 10 . 18755 0R3 C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . -13.935 . -1.946 . -14.161 . 2.502 1.748 -1.813 11 . 18755 0R3 C25 C25 C25 C25 . C . . N 0 . . . 1 no no . . . . -14.789 . -2.183 . -12.914 . 3.947 1.327 -1.885 12 . 18755 0R3 O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -15.526 . -1.363 . -12.431 . 4.596 1.215 -0.872 13 . 18755 0R3 O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -14.635 . -3.451 . -12.385 . 4.515 1.077 -3.076 14 . 18755 0R3 C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . -15.394 . -3.436 . -15.569 . 2.986 3.066 0.252 15 . 18755 0R3 C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -13.738 . -1.948 . -16.620 . 2.307 0.693 0.417 16 . 18755 0R3 O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -12.871 . -2.814 . -16.678 . 3.436 0.387 0.738 17 . 18755 0R3 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -13.824 . -0.913 . -17.536 . 1.310 -0.121 0.765 18 . 18755 0R3 C18 C18 C18 C18 . C . . S 0 . . . 1 no no . . . . -13.089 . -1.035 . -18.789 . 1.649 -1.359 1.471 19 . 18755 0R3 C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . -11.578 . -1.209 . -18.488 . 2.769 -2.083 0.721 20 . 18755 0R3 C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . -10.699 . -0.052 . -19.012 . 2.539 -1.957 -0.786 21 . 18755 0R3 C20 C20 C20 C20 . C . . S 0 . . . 1 no no . . . . -13.699 . -2.123 . -19.695 . 2.116 -1.026 2.889 22 . 18755 0R3 O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -15.109 . -2.228 . -19.542 . 1.079 -0.328 3.581 23 . 18755 0R3 C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . -13.513 . -1.757 . -21.156 . 2.444 -2.321 3.635 24 . 18755 0R3 C1 C1 C1 C1 . C . . S 0 . . . 1 no no . . . . -14.626 . 0.329 . -17.308 . -0.096 0.144 0.487 25 . 18755 0R3 C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . -13.915 . 1.646 . -17.545 . -0.770 -1.135 0.061 26 . 18755 0R3 C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -12.798 . 2.051 . -16.761 . -1.717 -1.722 0.879 27 . 18755 0R3 C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . -12.212 . 3.299 . -17.007 . -2.335 -2.895 0.489 28 . 18755 0R3 C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . -12.723 . 4.144 . -18.013 . -2.006 -3.482 -0.720 29 . 18755 0R3 CL1 CL1 CL1 CL1 . CL . . N 0 . . . 0 no no . . . . -12.014 . 5.691 . -18.235 . -2.782 -4.955 -1.211 30 . 18755 0R3 C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . -13.814 . 3.772 . -18.800 . -1.057 -2.893 -1.538 31 . 18755 0R3 C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . -14.412 . 2.510 . -18.564 . -0.444 -1.717 -1.149 32 . 18755 0R3 H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -15.259 . 2.681 . -14.607 . -1.783 2.306 1.281 33 . 18755 0R3 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -19.065 . 4.309 . -15.655 . -5.350 2.710 -1.026 34 . 18755 0R3 H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -19.622 . 2.238 . -16.945 . -4.209 1.704 -2.963 35 . 18755 0R3 H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -17.957 . 0.389 . -17.068 . -1.857 0.999 -2.778 36 . 18755 0R3 H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -14.647 . 0.598 . -15.213 . 0.094 0.755 -1.573 37 . 18755 0R3 H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -16.404 . -0.968 . -14.631 . 0.455 3.197 -0.993 38 . 18755 0R3 H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -16.580 . -1.384 . -16.370 . 0.406 2.739 0.729 39 . 18755 0R3 H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -13.127 . -2.692 . -14.183 . 1.875 0.968 -2.245 40 . 18755 0R3 H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . -13.500 . -0.937 . -14.105 . 2.365 2.674 -2.370 41 . 18755 0R3 H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . -15.187 . -3.544 . -11.617 . 5.444 0.811 -3.072 42 . 18755 0R3 H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . -16.129 . -3.561 . -14.760 . 2.704 3.226 1.293 43 . 18755 0R3 H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . -15.900 . -3.532 . -16.541 . 4.032 2.763 0.202 44 . 18755 0R3 H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . -14.618 . -4.210 . -15.482 . 2.848 3.990 -0.308 45 . 18755 0R3 H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . -13.192 . -0.082 . -19.329 . 0.770 -2.002 1.519 46 . 18755 0R3 H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . -11.237 . -2.143 . -18.957 . 3.728 -1.636 0.981 47 . 18755 0R3 H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . -11.447 . -1.277 . -17.398 . 2.772 -3.137 1.002 48 . 18755 0R3 H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . -9.646 . -0.248 . -18.761 . 3.372 -2.414 -1.320 49 . 18755 0R3 H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . -10.807 . 0.025 . -20.104 . 1.612 -2.465 -1.056 50 . 18755 0R3 H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . -11.018 . 0.891 . -18.545 . 2.468 -0.904 -1.056 51 . 18755 0R3 H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . -13.207 . -3.085 . -19.490 . 3.006 -0.400 2.841 52 . 18755 0R3 H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . -15.314 . -2.457 . -18.643 . 0.828 0.511 3.170 53 . 18755 0R3 H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . -12.440 . -1.652 . -21.375 . 1.553 -2.948 3.684 54 . 18755 0R3 H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . -13.940 . -2.548 . -21.789 . 3.235 -2.854 3.108 55 . 18755 0R3 H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . -14.024 . -0.805 . -21.363 . 2.776 -2.084 4.646 56 . 18755 0R3 H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . -15.413 . 0.298 . -18.076 . -0.577 0.518 1.391 57 . 18755 0R3 H26 H26 H26 H26 . H . . N 0 . . . 1 no no . . . . -12.408 . 1.405 . -15.988 . -1.974 -1.264 1.823 58 . 18755 0R3 H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . -11.362 . 3.617 . -16.421 . -3.075 -3.354 1.128 59 . 18755 0R3 H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . -14.192 . 4.429 . -19.569 . -0.803 -3.348 -2.484 60 . 18755 0R3 H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . -15.255 . 2.199 . -19.163 . 0.296 -1.258 -1.788 61 . 18755 0R3 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 C21 C20 no N 1 . 18755 0R3 2 . SING C20 O4 no N 2 . 18755 0R3 3 . SING C20 C18 no N 3 . 18755 0R3 4 . SING C22 C19 no N 4 . 18755 0R3 5 . DOUB C11 C12 yes N 5 . 18755 0R3 6 . SING C11 C10 yes N 6 . 18755 0R3 7 . SING C18 C19 no N 7 . 18755 0R3 8 . SING C18 N1 no N 8 . 18755 0R3 9 . SING C12 C7 yes N 9 . 18755 0R3 10 . SING CL1 C10 no N 10 . 18755 0R3 11 . DOUB C10 C9 yes N 11 . 18755 0R3 12 . SING C7 C1 no N 12 . 18755 0R3 13 . DOUB C7 C8 yes N 13 . 18755 0R3 14 . SING N1 C1 no N 14 . 18755 0R3 15 . SING N1 C5 no N 15 . 18755 0R3 16 . SING C1 C2 no N 16 . 18755 0R3 17 . SING C9 C8 yes N 17 . 18755 0R3 18 . DOUB O1 C5 no N 18 . 18755 0R3 19 . SING C5 C4 no N 19 . 18755 0R3 20 . DOUB C13 C14 yes N 20 . 18755 0R3 21 . SING C13 C6 yes N 21 . 18755 0R3 22 . SING C14 C15 yes N 22 . 18755 0R3 23 . SING C2 C6 no N 23 . 18755 0R3 24 . SING C2 C3 no N 24 . 18755 0R3 25 . DOUB C6 C17 yes N 25 . 18755 0R3 26 . DOUB C15 C16 yes N 26 . 18755 0R3 27 . SING C3 C4 no N 27 . 18755 0R3 28 . SING C24 C4 no N 28 . 18755 0R3 29 . SING C4 C23 no N 29 . 18755 0R3 30 . SING C17 C16 yes N 30 . 18755 0R3 31 . SING C16 CL2 no N 31 . 18755 0R3 32 . SING C23 C25 no N 32 . 18755 0R3 33 . DOUB C25 O3 no N 33 . 18755 0R3 34 . SING C25 O2 no N 34 . 18755 0R3 35 . SING C17 H1 no N 35 . 18755 0R3 36 . SING C15 H2 no N 36 . 18755 0R3 37 . SING C14 H3 no N 37 . 18755 0R3 38 . SING C13 H4 no N 38 . 18755 0R3 39 . SING C2 H5 no N 39 . 18755 0R3 40 . SING C3 H6 no N 40 . 18755 0R3 41 . SING C3 H7 no N 41 . 18755 0R3 42 . SING C23 H8 no N 42 . 18755 0R3 43 . SING C23 H9 no N 43 . 18755 0R3 44 . SING O2 H10 no N 44 . 18755 0R3 45 . SING C24 H11 no N 45 . 18755 0R3 46 . SING C24 H12 no N 46 . 18755 0R3 47 . SING C24 H13 no N 47 . 18755 0R3 48 . SING C18 H14 no N 48 . 18755 0R3 49 . SING C19 H15 no N 49 . 18755 0R3 50 . SING C19 H16 no N 50 . 18755 0R3 51 . SING C22 H17 no N 51 . 18755 0R3 52 . SING C22 H18 no N 52 . 18755 0R3 53 . SING C22 H19 no N 53 . 18755 0R3 54 . SING C20 H20 no N 54 . 18755 0R3 55 . SING O4 H21 no N 55 . 18755 0R3 56 . SING C21 H22 no N 56 . 18755 0R3 57 . SING C21 H23 no N 57 . 18755 0R3 58 . SING C21 H24 no N 58 . 18755 0R3 59 . SING C1 H25 no N 59 . 18755 0R3 60 . SING C8 H26 no N 60 . 18755 0R3 61 . SING C9 H27 no N 61 . 18755 0R3 62 . SING C11 H28 no N 62 . 18755 0R3 63 . SING C12 H29 no N 63 . 18755 0R3 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18755 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 18755 1 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18755 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18755 1 4 DTT '[U-100% 2H]' . . . . . . 5 . . mM . . . . 18755 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18755 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18755 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18755 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 18755 1 pH 7.0 . pH 18755 1 pressure 1 . atm 18755 1 temperature 288.15 . K 18755 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18755 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18755 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18755 1 'structure solution' 18755 1 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 18755 _Software.ID 2 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 18755 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18755 2 'structure solution' 18755 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18755 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18755 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18755 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 18755 1 2 spectrometer_2 Bruker Avance . 500 . . . 18755 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 18755 _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 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18755 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18755 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18755 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18755 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18755 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18755 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18755 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18755 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18755 _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 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . . . . . 18755 1 H 1 TSP 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . . . . . . . 18755 1 N 15 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 18755 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18755 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCA' . . . 18755 1 2 '3D HNCACB' . . . 18755 1 2 '3D HNCACB' . . . 18755 1 3 '3D CBCA(CO)NH' . . . 18755 1 4 '3D HNCO' . . . 18755 1 5 '3D HN(CO)CA' . . . 18755 1 6 '3D HCCH-TOCSY' . . . 18755 1 7 '3D 1H-15N NOESY' . . . 18755 1 8 '3D 1H-13C NOESY' . . . 18755 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 CYS H H 1 8.252 0.000 . 1 . . . . 2 CYS H . 18755 1 2 . 1 1 2 2 CYS N N 15 123.192 0.000 . 1 . . . . 2 CYS N . 18755 1 3 . 1 1 3 3 ASN H H 1 8.128 0.000 . 1 . . . . 3 ASN H . 18755 1 4 . 1 1 3 3 ASN N N 15 123.749 0.000 . 1 . . . . 3 ASN N . 18755 1 5 . 1 1 6 6 MET H H 1 7.099 0.001 . 1 . . . . 6 MET H . 18755 1 6 . 1 1 6 6 MET CA C 13 53.265 0.000 . 1 . . . . 6 MET CA . 18755 1 7 . 1 1 6 6 MET CB C 13 27.431 0.000 . 1 . . . . 6 MET CB . 18755 1 8 . 1 1 6 6 MET N N 15 119.009 0.000 . 1 . . . . 6 MET N . 18755 1 9 . 1 1 7 7 SER H H 1 8.246 0.000 . 1 . . . . 7 SER H . 18755 1 10 . 1 1 7 7 SER HA H 1 4.337 0.000 . 1 . . . . 7 SER HA . 18755 1 11 . 1 1 7 7 SER C C 13 177.600 0.000 . 1 . . . . 7 SER C . 18755 1 12 . 1 1 7 7 SER CA C 13 57.850 0.000 . 1 . . . . 7 SER CA . 18755 1 13 . 1 1 7 7 SER CB C 13 63.720 0.000 . 1 . . . . 7 SER CB . 18755 1 14 . 1 1 7 7 SER N N 15 119.000 0.000 . 1 . . . . 7 SER N . 18755 1 15 . 1 1 8 8 VAL H H 1 7.988 0.130 . 1 . . . . 8 VAL H . 18755 1 16 . 1 1 8 8 VAL HA H 1 4.290 0.000 . 1 . . . . 8 VAL HA . 18755 1 17 . 1 1 8 8 VAL C C 13 180.600 0.000 . 1 . . . . 8 VAL C . 18755 1 18 . 1 1 8 8 VAL CA C 13 55.790 0.000 . 1 . . . . 8 VAL CA . 18755 1 19 . 1 1 8 8 VAL CB C 13 31.860 0.000 . 1 . . . . 8 VAL CB . 18755 1 20 . 1 1 8 8 VAL N N 15 126.800 1.800 . 1 . . . . 8 VAL N . 18755 1 21 . 1 1 9 9 PRO HA H 1 4.351 0.000 . 1 . . . . 9 PRO HA . 18755 1 22 . 1 1 9 9 PRO HB2 H 1 1.837 0.005 . 2 . . . . 9 PRO HB2 . 18755 1 23 . 1 1 9 9 PRO HB3 H 1 2.187 0.006 . 2 . . . . 9 PRO HB3 . 18755 1 24 . 1 1 9 9 PRO C C 13 176.757 0.000 . 1 . . . . 9 PRO C . 18755 1 25 . 1 1 10 10 THR H H 1 8.109 0.001 . 1 . . . . 10 THR H . 18755 1 26 . 1 1 10 10 THR HA H 1 4.307 0.099 . 1 . . . . 10 THR HA . 18755 1 27 . 1 1 10 10 THR HB H 1 4.166 0.067 . 1 . . . . 10 THR HB . 18755 1 28 . 1 1 10 10 THR HG21 H 1 1.109 0.081 . 1 . . . . 10 THR HG2 . 18755 1 29 . 1 1 10 10 THR HG22 H 1 1.109 0.081 . 1 . . . . 10 THR HG2 . 18755 1 30 . 1 1 10 10 THR HG23 H 1 1.109 0.081 . 1 . . . . 10 THR HG2 . 18755 1 31 . 1 1 10 10 THR C C 13 174.000 0.000 . 1 . . . . 10 THR C . 18755 1 32 . 1 1 10 10 THR CA C 13 61.265 0.185 . 1 . . . . 10 THR CA . 18755 1 33 . 1 1 10 10 THR CB C 13 69.466 0.043 . 1 . . . . 10 THR CB . 18755 1 34 . 1 1 10 10 THR CG2 C 13 21.251 0.057 . 1 . . . . 10 THR CG2 . 18755 1 35 . 1 1 10 10 THR N N 15 113.463 0.047 . 1 . . . . 10 THR N . 18755 1 36 . 1 1 11 11 ASP H H 1 8.180 0.001 . 1 . . . . 11 ASP H . 18755 1 37 . 1 1 11 11 ASP HA H 1 4.459 0.080 . 1 . . . . 11 ASP HA . 18755 1 38 . 1 1 11 11 ASP HB2 H 1 2.547 0.080 . 1 . . . . 11 ASP HB2 . 18755 1 39 . 1 1 11 11 ASP C C 13 175.900 0.000 . 1 . . . . 11 ASP C . 18755 1 40 . 1 1 11 11 ASP CA C 13 54.245 0.055 . 1 . . . . 11 ASP CA . 18755 1 41 . 1 1 11 11 ASP CB C 13 40.957 0.017 . 1 . . . . 11 ASP CB . 18755 1 42 . 1 1 11 11 ASP N N 15 122.009 0.039 . 1 . . . . 11 ASP N . 18755 1 43 . 1 1 12 12 GLY H H 1 7.409 0.004 . 1 . . . . 12 GLY H . 18755 1 44 . 1 1 12 12 GLY HA2 H 1 2.787 0.097 . 2 . . . . 12 GLY HA2 . 18755 1 45 . 1 1 12 12 GLY HA3 H 1 2.908 0.088 . 2 . . . . 12 GLY HA3 . 18755 1 46 . 1 1 12 12 GLY C C 13 171.700 0.000 . 1 . . . . 12 GLY C . 18755 1 47 . 1 1 12 12 GLY CA C 13 44.481 0.081 . 1 . . . . 12 GLY CA . 18755 1 48 . 1 1 12 12 GLY N N 15 108.549 0.047 . 1 . . . . 12 GLY N . 18755 1 49 . 1 1 13 13 ALA H H 1 7.288 0.005 . 1 . . . . 13 ALA H . 18755 1 50 . 1 1 13 13 ALA HA H 1 4.326 0.073 . 1 . . . . 13 ALA HA . 18755 1 51 . 1 1 13 13 ALA HB1 H 1 1.053 0.073 . 1 . . . . 13 ALA HB . 18755 1 52 . 1 1 13 13 ALA HB2 H 1 1.053 0.073 . 1 . . . . 13 ALA HB . 18755 1 53 . 1 1 13 13 ALA HB3 H 1 1.053 0.073 . 1 . . . . 13 ALA HB . 18755 1 54 . 1 1 13 13 ALA C C 13 176.400 0.000 . 1 . . . . 13 ALA C . 18755 1 55 . 1 1 13 13 ALA CA C 13 51.676 0.080 . 1 . . . . 13 ALA CA . 18755 1 56 . 1 1 13 13 ALA CB C 13 20.646 0.046 . 1 . . . . 13 ALA CB . 18755 1 57 . 1 1 13 13 ALA N N 15 119.600 0.000 . 1 . . . . 13 ALA N . 18755 1 58 . 1 1 14 14 VAL H H 1 8.091 0.003 . 1 . . . . 14 VAL H . 18755 1 59 . 1 1 14 14 VAL HA H 1 4.561 0.052 . 1 . . . . 14 VAL HA . 18755 1 60 . 1 1 14 14 VAL HB H 1 2.134 0.057 . 1 . . . . 14 VAL HB . 18755 1 61 . 1 1 14 14 VAL HG11 H 1 0.934 0.042 . 1 . . . . 14 VAL HG1 . 18755 1 62 . 1 1 14 14 VAL HG12 H 1 0.934 0.042 . 1 . . . . 14 VAL HG1 . 18755 1 63 . 1 1 14 14 VAL HG13 H 1 0.934 0.042 . 1 . . . . 14 VAL HG1 . 18755 1 64 . 1 1 14 14 VAL C C 13 174.300 0.000 . 1 . . . . 14 VAL C . 18755 1 65 . 1 1 14 14 VAL CA C 13 60.637 0.038 . 1 . . . . 14 VAL CA . 18755 1 66 . 1 1 14 14 VAL CB C 13 34.173 0.054 . 1 . . . . 14 VAL CB . 18755 1 67 . 1 1 14 14 VAL CG1 C 13 21.230 0.020 . 1 . . . . 14 VAL CG1 . 18755 1 68 . 1 1 14 14 VAL N N 15 118.098 0.005 . 1 . . . . 14 VAL N . 18755 1 69 . 1 1 15 15 THR H H 1 8.303 0.001 . 1 . . . . 15 THR H . 18755 1 70 . 1 1 15 15 THR HA H 1 4.767 0.058 . 1 . . . . 15 THR HA . 18755 1 71 . 1 1 15 15 THR HB H 1 4.087 0.057 . 1 . . . . 15 THR HB . 18755 1 72 . 1 1 15 15 THR HG21 H 1 1.050 0.085 . 1 . . . . 15 THR HG2 . 18755 1 73 . 1 1 15 15 THR HG22 H 1 1.050 0.085 . 1 . . . . 15 THR HG2 . 18755 1 74 . 1 1 15 15 THR HG23 H 1 1.050 0.085 . 1 . . . . 15 THR HG2 . 18755 1 75 . 1 1 15 15 THR C C 13 173.364 0.000 . 1 . . . . 15 THR C . 18755 1 76 . 1 1 15 15 THR CA C 13 60.011 0.027 . 1 . . . . 15 THR CA . 18755 1 77 . 1 1 15 15 THR CB C 13 71.125 0.134 . 1 . . . . 15 THR CB . 18755 1 78 . 1 1 15 15 THR CG2 C 13 21.448 0.000 . 1 . . . . 15 THR CG2 . 18755 1 79 . 1 1 15 15 THR N N 15 116.900 0.000 . 1 . . . . 15 THR N . 18755 1 80 . 1 1 16 16 THR H H 1 8.352 0.003 . 1 . . . . 16 THR H . 18755 1 81 . 1 1 16 16 THR HA H 1 4.698 0.065 . 1 . . . . 16 THR HA . 18755 1 82 . 1 1 16 16 THR HB H 1 3.153 0.059 . 1 . . . . 16 THR HB . 18755 1 83 . 1 1 16 16 THR HG21 H 1 0.838 0.057 . 1 . . . . 16 THR HG2 . 18755 1 84 . 1 1 16 16 THR HG22 H 1 0.838 0.057 . 1 . . . . 16 THR HG2 . 18755 1 85 . 1 1 16 16 THR HG23 H 1 0.838 0.057 . 1 . . . . 16 THR HG2 . 18755 1 86 . 1 1 16 16 THR C C 13 173.665 0.000 . 1 . . . . 16 THR C . 18755 1 87 . 1 1 16 16 THR CA C 13 57.028 0.078 . 1 . . . . 16 THR CA . 18755 1 88 . 1 1 16 16 THR CB C 13 67.263 0.084 . 1 . . . . 16 THR CB . 18755 1 89 . 1 1 16 16 THR CG2 C 13 20.863 0.096 . 1 . . . . 16 THR CG2 . 18755 1 90 . 1 1 16 16 THR N N 15 116.004 0.012 . 1 . . . . 16 THR N . 18755 1 91 . 1 1 17 17 SER H H 1 8.566 0.003 . 1 . . . . 17 SER H . 18755 1 92 . 1 1 17 17 SER HA H 1 4.476 0.080 . 1 . . . . 17 SER HA . 18755 1 93 . 1 1 17 17 SER HB2 H 1 3.906 0.106 . 2 . . . . 17 SER HB2 . 18755 1 94 . 1 1 17 17 SER HB3 H 1 3.689 0.016 . 2 . . . . 17 SER HB3 . 18755 1 95 . 1 1 17 17 SER CA C 13 58.639 0.036 . 1 . . . . 17 SER CA . 18755 1 96 . 1 1 17 17 SER CB C 13 63.087 0.073 . 1 . . . . 17 SER CB . 18755 1 97 . 1 1 17 17 SER N N 15 121.926 0.049 . 1 . . . . 17 SER N . 18755 1 98 . 1 1 18 18 GLN H H 1 9.115 0.060 . 1 . . . . 18 GLN H . 18755 1 99 . 1 1 18 18 GLN HA H 1 3.948 0.000 . 1 . . . . 18 GLN HA . 18755 1 100 . 1 1 18 18 GLN C C 13 174.237 0.000 . 1 . . . . 18 GLN C . 18755 1 101 . 1 1 18 18 GLN CA C 13 57.485 0.000 . 1 . . . . 18 GLN CA . 18755 1 102 . 1 1 18 18 GLN CB C 13 29.687 0.000 . 1 . . . . 18 GLN CB . 18755 1 103 . 1 1 18 18 GLN N N 15 121.238 0.101 . 1 . . . . 18 GLN N . 18755 1 104 . 1 1 19 19 ILE H H 1 6.487 0.001 . 1 . . . . 19 ILE H . 18755 1 105 . 1 1 19 19 ILE HA H 1 4.366 0.081 . 1 . . . . 19 ILE HA . 18755 1 106 . 1 1 19 19 ILE HB H 1 1.213 0.073 . 1 . . . . 19 ILE HB . 18755 1 107 . 1 1 19 19 ILE HG12 H 1 0.749 0.000 . 2 . . . . 19 ILE HG12 . 18755 1 108 . 1 1 19 19 ILE HG13 H 1 0.370 0.095 . 2 . . . . 19 ILE HG13 . 18755 1 109 . 1 1 19 19 ILE HG21 H 1 0.514 0.084 . 1 . . . . 19 ILE HG2 . 18755 1 110 . 1 1 19 19 ILE HG22 H 1 0.514 0.084 . 1 . . . . 19 ILE HG2 . 18755 1 111 . 1 1 19 19 ILE HG23 H 1 0.514 0.084 . 1 . . . . 19 ILE HG2 . 18755 1 112 . 1 1 19 19 ILE HD11 H 1 -0.102 0.084 . 1 . . . . 19 ILE HD1 . 18755 1 113 . 1 1 19 19 ILE HD12 H 1 -0.102 0.084 . 1 . . . . 19 ILE HD1 . 18755 1 114 . 1 1 19 19 ILE HD13 H 1 -0.102 0.084 . 1 . . . . 19 ILE HD1 . 18755 1 115 . 1 1 19 19 ILE C C 13 173.200 0.000 . 1 . . . . 19 ILE C . 18755 1 116 . 1 1 19 19 ILE CA C 13 54.716 0.173 . 1 . . . . 19 ILE CA . 18755 1 117 . 1 1 19 19 ILE CB C 13 40.058 0.134 . 1 . . . . 19 ILE CB . 18755 1 118 . 1 1 19 19 ILE CG1 C 13 25.990 0.000 . 1 . . . . 19 ILE CG1 . 18755 1 119 . 1 1 19 19 ILE CG2 C 13 15.304 0.000 . 1 . . . . 19 ILE CG2 . 18755 1 120 . 1 1 19 19 ILE CD1 C 13 8.136 0.000 . 1 . . . . 19 ILE CD1 . 18755 1 121 . 1 1 19 19 ILE N N 15 117.894 0.015 . 1 . . . . 19 ILE N . 18755 1 122 . 1 1 20 20 PRO HB2 H 1 2.171 0.000 . 1 . . . . 20 PRO HB2 . 18755 1 123 . 1 1 20 20 PRO HB3 H 1 2.336 0.000 . 1 . . . . 20 PRO HB3 . 18755 1 124 . 1 1 21 21 ALA H H 1 8.867 0.000 . 1 . . . . 21 ALA H . 18755 1 125 . 1 1 21 21 ALA HA H 1 3.917 0.073 . 1 . . . . 21 ALA HA . 18755 1 126 . 1 1 21 21 ALA HB1 H 1 1.418 0.075 . 1 . . . . 21 ALA HB . 18755 1 127 . 1 1 21 21 ALA HB2 H 1 1.418 0.075 . 1 . . . . 21 ALA HB . 18755 1 128 . 1 1 21 21 ALA HB3 H 1 1.418 0.075 . 1 . . . . 21 ALA HB . 18755 1 129 . 1 1 21 21 ALA C C 13 180.600 0.000 . 1 . . . . 21 ALA C . 18755 1 130 . 1 1 21 21 ALA CA C 13 55.908 0.023 . 1 . . . . 21 ALA CA . 18755 1 131 . 1 1 21 21 ALA CB C 13 17.767 0.034 . 1 . . . . 21 ALA CB . 18755 1 132 . 1 1 21 21 ALA N N 15 128.900 0.000 . 1 . . . . 21 ALA N . 18755 1 133 . 1 1 22 22 SER H H 1 8.752 0.005 . 1 . . . . 22 SER H . 18755 1 134 . 1 1 22 22 SER HA H 1 3.841 0.091 . 1 . . . . 22 SER HA . 18755 1 135 . 1 1 22 22 SER HB2 H 1 4.038 0.090 . 1 . . . . 22 SER HB2 . 18755 1 136 . 1 1 22 22 SER C C 13 178.400 0.000 . 1 . . . . 22 SER C . 18755 1 137 . 1 1 22 22 SER CA C 13 61.138 0.201 . 1 . . . . 22 SER CA . 18755 1 138 . 1 1 22 22 SER CB C 13 60.854 0.000 . 1 . . . . 22 SER CB . 18755 1 139 . 1 1 22 22 SER N N 15 111.315 0.021 . 1 . . . . 22 SER N . 18755 1 140 . 1 1 23 23 GLU H H 1 6.949 0.001 . 1 . . . . 23 GLU H . 18755 1 141 . 1 1 23 23 GLU HA H 1 4.034 0.072 . 1 . . . . 23 GLU HA . 18755 1 142 . 1 1 23 23 GLU HB2 H 1 2.132 0.086 . 2 . . . . 23 GLU HB2 . 18755 1 143 . 1 1 23 23 GLU HB3 H 1 1.976 0.000 . 2 . . . . 23 GLU HB3 . 18755 1 144 . 1 1 23 23 GLU HG2 H 1 2.377 0.099 . 2 . . . . 23 GLU HG2 . 18755 1 145 . 1 1 23 23 GLU HG3 H 1 2.416 0.082 . 2 . . . . 23 GLU HG3 . 18755 1 146 . 1 1 23 23 GLU C C 13 179.100 0.000 . 1 . . . . 23 GLU C . 18755 1 147 . 1 1 23 23 GLU CA C 13 58.515 0.071 . 1 . . . . 23 GLU CA . 18755 1 148 . 1 1 23 23 GLU CB C 13 29.358 0.173 . 1 . . . . 23 GLU CB . 18755 1 149 . 1 1 23 23 GLU CG C 13 36.034 0.010 . 1 . . . . 23 GLU CG . 18755 1 150 . 1 1 23 23 GLU N N 15 122.700 0.000 . 1 . . . . 23 GLU N . 18755 1 151 . 1 1 24 24 GLN H H 1 7.419 0.001 . 1 . . . . 24 GLN H . 18755 1 152 . 1 1 24 24 GLN HA H 1 4.504 0.079 . 1 . . . . 24 GLN HA . 18755 1 153 . 1 1 24 24 GLN HB2 H 1 2.386 0.136 . 2 . . . . 24 GLN HB2 . 18755 1 154 . 1 1 24 24 GLN HB3 H 1 2.322 0.000 . 2 . . . . 24 GLN HB3 . 18755 1 155 . 1 1 24 24 GLN HG2 H 1 2.367 0.000 . 2 . . . . 24 GLN HG2 . 18755 1 156 . 1 1 24 24 GLN HG3 H 1 2.429 0.000 . 2 . . . . 24 GLN HG3 . 18755 1 157 . 1 1 24 24 GLN C C 13 175.200 0.000 . 1 . . . . 24 GLN C . 18755 1 158 . 1 1 24 24 GLN CA C 13 57.851 0.000 . 1 . . . . 24 GLN CA . 18755 1 159 . 1 1 24 24 GLN CB C 13 29.025 0.335 . 1 . . . . 24 GLN CB . 18755 1 160 . 1 1 24 24 GLN N N 15 118.007 0.015 . 1 . . . . 24 GLN N . 18755 1 161 . 1 1 25 25 GLU H H 1 7.148 0.001 . 1 . . . . 25 GLU H . 18755 1 162 . 1 1 25 25 GLU HA H 1 4.296 0.000 . 1 . . . . 25 GLU HA . 18755 1 163 . 1 1 25 25 GLU HB2 H 1 1.779 0.000 . 1 . . . . 25 GLU HB2 . 18755 1 164 . 1 1 25 25 GLU HB3 H 1 1.779 0.000 . 1 . . . . 25 GLU HB3 . 18755 1 165 . 1 1 25 25 GLU C C 13 175.500 0.000 . 1 . . . . 25 GLU C . 18755 1 166 . 1 1 25 25 GLU CA C 13 54.850 0.000 . 1 . . . . 25 GLU CA . 18755 1 167 . 1 1 25 25 GLU CB C 13 29.660 0.000 . 1 . . . . 25 GLU CB . 18755 1 168 . 1 1 25 25 GLU N N 15 114.406 0.015 . 1 . . . . 25 GLU N . 18755 1 169 . 1 1 26 26 THR H H 1 7.178 0.001 . 1 . . . . 26 THR H . 18755 1 170 . 1 1 26 26 THR HA H 1 3.851 0.087 . 1 . . . . 26 THR HA . 18755 1 171 . 1 1 26 26 THR HB H 1 4.081 0.081 . 1 . . . . 26 THR HB . 18755 1 172 . 1 1 26 26 THR HG21 H 1 1.339 0.092 . 1 . . . . 26 THR HG2 . 18755 1 173 . 1 1 26 26 THR HG22 H 1 1.339 0.092 . 1 . . . . 26 THR HG2 . 18755 1 174 . 1 1 26 26 THR HG23 H 1 1.339 0.092 . 1 . . . . 26 THR HG2 . 18755 1 175 . 1 1 26 26 THR C C 13 172.700 0.000 . 1 . . . . 26 THR C . 18755 1 176 . 1 1 26 26 THR CA C 13 64.750 0.058 . 1 . . . . 26 THR CA . 18755 1 177 . 1 1 26 26 THR CB C 13 69.899 0.104 . 1 . . . . 26 THR CB . 18755 1 178 . 1 1 26 26 THR CG2 C 13 21.803 0.000 . 1 . . . . 26 THR CG2 . 18755 1 179 . 1 1 26 26 THR N N 15 116.297 0.007 . 1 . . . . 26 THR N . 18755 1 180 . 1 1 27 27 LEU H H 1 8.381 0.000 . 1 . . . . 27 LEU H . 18755 1 181 . 1 1 27 27 LEU HA H 1 4.800 0.070 . 1 . . . . 27 LEU HA . 18755 1 182 . 1 1 27 27 LEU HB2 H 1 1.483 0.078 . 2 . . . . 27 LEU HB2 . 18755 1 183 . 1 1 27 27 LEU HB3 H 1 1.608 0.101 . 2 . . . . 27 LEU HB3 . 18755 1 184 . 1 1 27 27 LEU HG H 1 2.009 0.000 . 1 . . . . 27 LEU HG . 18755 1 185 . 1 1 27 27 LEU HD11 H 1 0.797 0.096 . 1 . . . . 27 LEU HD1 . 18755 1 186 . 1 1 27 27 LEU HD12 H 1 0.797 0.096 . 1 . . . . 27 LEU HD1 . 18755 1 187 . 1 1 27 27 LEU HD13 H 1 0.797 0.096 . 1 . . . . 27 LEU HD1 . 18755 1 188 . 1 1 27 27 LEU C C 13 176.600 0.000 . 1 . . . . 27 LEU C . 18755 1 189 . 1 1 27 27 LEU CA C 13 54.566 0.007 . 1 . . . . 27 LEU CA . 18755 1 190 . 1 1 27 27 LEU CB C 13 42.977 0.030 . 1 . . . . 27 LEU CB . 18755 1 191 . 1 1 27 27 LEU CD1 C 13 24.816 0.075 . 1 . . . . 27 LEU CD1 . 18755 1 192 . 1 1 27 27 LEU CD2 C 13 24.558 0.000 . 1 . . . . 27 LEU CD2 . 18755 1 193 . 1 1 27 27 LEU N N 15 128.394 0.013 . 1 . . . . 27 LEU N . 18755 1 194 . 1 1 28 28 VAL H H 1 9.682 0.003 . 1 . . . . 28 VAL H . 18755 1 195 . 1 1 28 28 VAL HA H 1 5.151 0.088 . 1 . . . . 28 VAL HA . 18755 1 196 . 1 1 28 28 VAL HB H 1 1.930 0.086 . 1 . . . . 28 VAL HB . 18755 1 197 . 1 1 28 28 VAL HG11 H 1 0.924 0.104 . 1 . . . . 28 VAL HG11 . 18755 1 198 . 1 1 28 28 VAL HG12 H 1 0.924 0.104 . 1 . . . . 28 VAL HG11 . 18755 1 199 . 1 1 28 28 VAL HG13 H 1 0.924 0.104 . 1 . . . . 28 VAL HG11 . 18755 1 200 . 1 1 28 28 VAL HG21 H 1 0.705 0.100 . 1 . . . . 28 VAL HG2 . 18755 1 201 . 1 1 28 28 VAL HG22 H 1 0.705 0.100 . 1 . . . . 28 VAL HG2 . 18755 1 202 . 1 1 28 28 VAL HG23 H 1 0.705 0.100 . 1 . . . . 28 VAL HG2 . 18755 1 203 . 1 1 28 28 VAL C C 13 173.600 0.000 . 1 . . . . 28 VAL C . 18755 1 204 . 1 1 28 28 VAL CA C 13 58.968 0.005 . 1 . . . . 28 VAL CA . 18755 1 205 . 1 1 28 28 VAL CB C 13 36.828 0.027 . 1 . . . . 28 VAL CB . 18755 1 206 . 1 1 28 28 VAL CG1 C 13 21.911 0.000 . 1 . . . . 28 VAL CG1 . 18755 1 207 . 1 1 28 28 VAL CG2 C 13 17.488 0.000 . 1 . . . . 28 VAL CG2 . 18755 1 208 . 1 1 28 28 VAL N N 15 117.407 0.015 . 1 . . . . 28 VAL N . 18755 1 209 . 1 1 29 29 ARG H H 1 9.164 0.000 . 1 . . . . 29 ARG H . 18755 1 210 . 1 1 29 29 ARG HA H 1 5.262 0.071 . 1 . . . . 29 ARG HA . 18755 1 211 . 1 1 29 29 ARG HB2 H 1 1.580 0.099 . 1 . . . . 29 ARG HB2 . 18755 1 212 . 1 1 29 29 ARG HG2 H 1 1.876 0.091 . 1 . . . . 29 ARG HG2 . 18755 1 213 . 1 1 29 29 ARG HD2 H 1 3.049 0.091 . 2 . . . . 29 ARG HD2 . 18755 1 214 . 1 1 29 29 ARG HD3 H 1 3.208 0.108 . 2 . . . . 29 ARG HD3 . 18755 1 215 . 1 1 29 29 ARG C C 13 174.700 0.000 . 1 . . . . 29 ARG C . 18755 1 216 . 1 1 29 29 ARG CA C 13 52.103 0.005 . 1 . . . . 29 ARG CA . 18755 1 217 . 1 1 29 29 ARG CB C 13 32.119 0.079 . 1 . . . . 29 ARG CB . 18755 1 218 . 1 1 29 29 ARG CG C 13 31.983 0.000 . 1 . . . . 29 ARG CG . 18755 1 219 . 1 1 29 29 ARG CD C 13 43.023 0.015 . 1 . . . . 29 ARG CD . 18755 1 220 . 1 1 29 29 ARG N N 15 121.300 0.000 . 1 . . . . 29 ARG N . 18755 1 221 . 1 1 33 33 LEU H H 1 8.807 0.001 . 1 . . . . 33 LEU H . 18755 1 222 . 1 1 33 33 LEU HA H 1 4.099 0.079 . 1 . . . . 33 LEU HA . 18755 1 223 . 1 1 33 33 LEU HB2 H 1 1.438 0.094 . 2 . . . . 33 LEU HB2 . 18755 1 224 . 1 1 33 33 LEU HB3 H 1 1.655 0.072 . 2 . . . . 33 LEU HB3 . 18755 1 225 . 1 1 33 33 LEU HG H 1 1.561 0.094 . 1 . . . . 33 LEU HG . 18755 1 226 . 1 1 33 33 LEU HD11 H 1 0.865 0.091 . 1 . . . . 33 LEU HD1 . 18755 1 227 . 1 1 33 33 LEU HD12 H 1 0.865 0.091 . 1 . . . . 33 LEU HD1 . 18755 1 228 . 1 1 33 33 LEU HD13 H 1 0.865 0.091 . 1 . . . . 33 LEU HD1 . 18755 1 229 . 1 1 33 33 LEU HD21 H 1 0.775 0.094 . 1 . . . . 33 LEU HD2 . 18755 1 230 . 1 1 33 33 LEU HD22 H 1 0.775 0.094 . 1 . . . . 33 LEU HD2 . 18755 1 231 . 1 1 33 33 LEU HD23 H 1 0.775 0.094 . 1 . . . . 33 LEU HD2 . 18755 1 232 . 1 1 33 33 LEU C C 13 178.140 0.000 . 1 . . . . 33 LEU C . 18755 1 233 . 1 1 33 33 LEU CA C 13 57.855 0.028 . 1 . . . . 33 LEU CA . 18755 1 234 . 1 1 33 33 LEU CB C 13 41.146 0.028 . 1 . . . . 33 LEU CB . 18755 1 235 . 1 1 33 33 LEU CG C 13 27.076 0.000 . 1 . . . . 33 LEU CG . 18755 1 236 . 1 1 33 33 LEU CD1 C 13 24.074 0.000 . 1 . . . . 33 LEU CD1 . 18755 1 237 . 1 1 33 33 LEU CD2 C 13 23.253 0.000 . 1 . . . . 33 LEU CD2 . 18755 1 238 . 1 1 33 33 LEU N N 15 118.497 0.007 . 1 . . . . 33 LEU N . 18755 1 239 . 1 1 34 34 LEU H H 1 7.298 0.002 . 1 . . . . 34 LEU H . 18755 1 240 . 1 1 34 34 LEU HA H 1 3.958 0.075 . 1 . . . . 34 LEU HA . 18755 1 241 . 1 1 34 34 LEU HB2 H 1 1.949 0.084 . 1 . . . . 34 LEU HB2 . 18755 1 242 . 1 1 34 34 LEU HB3 H 1 1.339 0.085 . 1 . . . . 34 LEU HB3 . 18755 1 243 . 1 1 34 34 LEU HD11 H 1 0.410 0.003 . 2 . . . . 34 LEU HD1 . 18755 1 244 . 1 1 34 34 LEU HD12 H 1 0.410 0.003 . 2 . . . . 34 LEU HD1 . 18755 1 245 . 1 1 34 34 LEU HD13 H 1 0.410 0.003 . 2 . . . . 34 LEU HD1 . 18755 1 246 . 1 1 34 34 LEU HD21 H 1 0.745 0.090 . 2 . . . . 34 LEU HD2 . 18755 1 247 . 1 1 34 34 LEU HD22 H 1 0.745 0.090 . 2 . . . . 34 LEU HD2 . 18755 1 248 . 1 1 34 34 LEU HD23 H 1 0.745 0.090 . 2 . . . . 34 LEU HD2 . 18755 1 249 . 1 1 34 34 LEU C C 13 177.700 0.000 . 1 . . . . 34 LEU C . 18755 1 250 . 1 1 34 34 LEU CA C 13 56.526 0.020 . 1 . . . . 34 LEU CA . 18755 1 251 . 1 1 34 34 LEU CB C 13 40.401 0.081 . 1 . . . . 34 LEU CB . 18755 1 252 . 1 1 34 34 LEU CD1 C 13 23.288 0.000 . 1 . . . . 34 LEU CD1 . 18755 1 253 . 1 1 34 34 LEU CD2 C 13 26.130 0.033 . 1 . . . . 34 LEU CD2 . 18755 1 254 . 1 1 34 34 LEU N N 15 118.106 0.009 . 1 . . . . 34 LEU N . 18755 1 255 . 1 1 35 35 LEU H H 1 8.521 0.000 . 1 . . . . 35 LEU H . 18755 1 256 . 1 1 35 35 LEU HA H 1 3.706 0.068 . 1 . . . . 35 LEU HA . 18755 1 257 . 1 1 35 35 LEU HB2 H 1 1.247 0.095 . 2 . . . . 35 LEU HB2 . 18755 1 258 . 1 1 35 35 LEU HB3 H 1 1.897 0.105 . 2 . . . . 35 LEU HB3 . 18755 1 259 . 1 1 35 35 LEU HG H 1 1.498 0.089 . 1 . . . . 35 LEU HG . 18755 1 260 . 1 1 35 35 LEU HD11 H 1 0.938 0.093 . 1 . . . . 35 LEU HD1 . 18755 1 261 . 1 1 35 35 LEU HD12 H 1 0.938 0.093 . 1 . . . . 35 LEU HD1 . 18755 1 262 . 1 1 35 35 LEU HD13 H 1 0.938 0.093 . 1 . . . . 35 LEU HD1 . 18755 1 263 . 1 1 35 35 LEU HD21 H 1 1.045 0.092 . 1 . . . . 35 LEU HD2 . 18755 1 264 . 1 1 35 35 LEU HD22 H 1 1.045 0.092 . 1 . . . . 35 LEU HD2 . 18755 1 265 . 1 1 35 35 LEU HD23 H 1 1.045 0.092 . 1 . . . . 35 LEU HD2 . 18755 1 266 . 1 1 35 35 LEU C C 13 177.500 0.000 . 1 . . . . 35 LEU C . 18755 1 267 . 1 1 35 35 LEU CA C 13 57.820 0.026 . 1 . . . . 35 LEU CA . 18755 1 268 . 1 1 35 35 LEU CB C 13 41.257 0.025 . 1 . . . . 35 LEU CB . 18755 1 269 . 1 1 35 35 LEU CG C 13 26.982 0.020 . 1 . . . . 35 LEU CG . 18755 1 270 . 1 1 35 35 LEU CD1 C 13 24.999 0.000 . 1 . . . . 35 LEU CD1 . 18755 1 271 . 1 1 35 35 LEU CD2 C 13 23.138 0.000 . 1 . . . . 35 LEU CD2 . 18755 1 272 . 1 1 35 35 LEU N N 15 119.900 0.000 . 1 . . . . 35 LEU N . 18755 1 273 . 1 1 36 36 LYS H H 1 7.824 0.000 . 1 . . . . 36 LYS H . 18755 1 274 . 1 1 36 36 LYS HA H 1 3.751 0.068 . 1 . . . . 36 LYS HA . 18755 1 275 . 1 1 36 36 LYS HB2 H 1 1.844 0.092 . 2 . . . . 36 LYS HB2 . 18755 1 276 . 1 1 36 36 LYS HB3 H 1 1.970 0.092 . 2 . . . . 36 LYS HB3 . 18755 1 277 . 1 1 36 36 LYS HG2 H 1 1.576 0.092 . 1 . . . . 36 LYS HG2 . 18755 1 278 . 1 1 36 36 LYS HD2 H 1 1.445 0.095 . 2 . . . . 36 LYS HD2 . 18755 1 279 . 1 1 36 36 LYS HD3 H 1 1.224 0.093 . 2 . . . . 36 LYS HD3 . 18755 1 280 . 1 1 36 36 LYS HE3 H 1 2.862 0.094 . 1 . . . . 36 LYS HE3 . 18755 1 281 . 1 1 36 36 LYS C C 13 179.100 0.000 . 1 . . . . 36 LYS C . 18755 1 282 . 1 1 36 36 LYS CA C 13 59.338 0.033 . 1 . . . . 36 LYS CA . 18755 1 283 . 1 1 36 36 LYS CB C 13 31.912 0.011 . 1 . . . . 36 LYS CB . 18755 1 284 . 1 1 36 36 LYS CG C 13 29.481 0.038 . 1 . . . . 36 LYS CG . 18755 1 285 . 1 1 36 36 LYS CD C 13 24.558 0.022 . 1 . . . . 36 LYS CD . 18755 1 286 . 1 1 36 36 LYS CE C 13 41.485 0.000 . 1 . . . . 36 LYS CE . 18755 1 287 . 1 1 36 36 LYS N N 15 118.000 0.000 . 1 . . . . 36 LYS N . 18755 1 288 . 1 1 37 37 LEU H H 1 7.230 0.000 . 1 . . . . 37 LEU H . 18755 1 289 . 1 1 37 37 LEU HA H 1 3.692 0.065 . 1 . . . . 37 LEU HA . 18755 1 290 . 1 1 37 37 LEU HB2 H 1 1.237 0.091 . 2 . . . . 37 LEU HB2 . 18755 1 291 . 1 1 37 37 LEU HB3 H 1 1.471 0.094 . 2 . . . . 37 LEU HB3 . 18755 1 292 . 1 1 37 37 LEU HG H 1 1.050 0.001 . 1 . . . . 37 LEU HG . 18755 1 293 . 1 1 37 37 LEU HD11 H 1 0.037 0.091 . 2 . . . . 37 LEU HD1 . 18755 1 294 . 1 1 37 37 LEU HD12 H 1 0.037 0.091 . 2 . . . . 37 LEU HD1 . 18755 1 295 . 1 1 37 37 LEU HD13 H 1 0.037 0.091 . 2 . . . . 37 LEU HD1 . 18755 1 296 . 1 1 37 37 LEU HD21 H 1 0.140 0.086 . 2 . . . . 37 LEU HD2 . 18755 1 297 . 1 1 37 37 LEU HD22 H 1 0.140 0.086 . 2 . . . . 37 LEU HD2 . 18755 1 298 . 1 1 37 37 LEU HD23 H 1 0.140 0.086 . 2 . . . . 37 LEU HD2 . 18755 1 299 . 1 1 37 37 LEU C C 13 180.200 0.000 . 1 . . . . 37 LEU C . 18755 1 300 . 1 1 37 37 LEU CA C 13 59.088 0.048 . 1 . . . . 37 LEU CA . 18755 1 301 . 1 1 37 37 LEU CB C 13 40.927 0.045 . 1 . . . . 37 LEU CB . 18755 1 302 . 1 1 37 37 LEU CG C 13 27.205 0.000 . 1 . . . . 37 LEU CG . 18755 1 303 . 1 1 37 37 LEU CD1 C 13 26.430 0.000 . 1 . . . . 37 LEU CD1 . 18755 1 304 . 1 1 37 37 LEU CD2 C 13 23.783 0.000 . 1 . . . . 37 LEU CD2 . 18755 1 305 . 1 1 37 37 LEU N N 15 120.701 0.001 . 1 . . . . 37 LEU N . 18755 1 306 . 1 1 38 38 LEU H H 1 8.124 0.001 . 1 . . . . 38 LEU H . 18755 1 307 . 1 1 38 38 LEU HA H 1 3.496 0.081 . 1 . . . . 38 LEU HA . 18755 1 308 . 1 1 38 38 LEU HB2 H 1 0.862 0.071 . 1 . . . . 38 LEU HB2 . 18755 1 309 . 1 1 38 38 LEU HB3 H 1 1.628 0.092 . 1 . . . . 38 LEU HB3 . 18755 1 310 . 1 1 38 38 LEU HG H 1 1.707 0.105 . 1 . . . . 38 LEU HG . 18755 1 311 . 1 1 38 38 LEU HD11 H 1 0.203 0.092 . 1 . . . . 38 LEU HD1 . 18755 1 312 . 1 1 38 38 LEU HD12 H 1 0.203 0.092 . 1 . . . . 38 LEU HD1 . 18755 1 313 . 1 1 38 38 LEU HD13 H 1 0.203 0.092 . 1 . . . . 38 LEU HD1 . 18755 1 314 . 1 1 38 38 LEU HD21 H 1 0.425 0.093 . 1 . . . . 38 LEU HD2 . 18755 1 315 . 1 1 38 38 LEU HD22 H 1 0.425 0.093 . 1 . . . . 38 LEU HD2 . 18755 1 316 . 1 1 38 38 LEU HD23 H 1 0.425 0.093 . 1 . . . . 38 LEU HD2 . 18755 1 317 . 1 1 38 38 LEU C C 13 178.900 0.000 . 1 . . . . 38 LEU C . 18755 1 318 . 1 1 38 38 LEU CA C 13 57.802 0.011 . 1 . . . . 38 LEU CA . 18755 1 319 . 1 1 38 38 LEU CB C 13 39.284 0.022 . 1 . . . . 38 LEU CB . 18755 1 320 . 1 1 38 38 LEU CG C 13 25.946 0.000 . 1 . . . . 38 LEU CG . 18755 1 321 . 1 1 38 38 LEU CD1 C 13 25.333 0.000 . 1 . . . . 38 LEU CD1 . 18755 1 322 . 1 1 38 38 LEU CD2 C 13 22.836 0.000 . 1 . . . . 38 LEU CD2 . 18755 1 323 . 1 1 38 38 LEU N N 15 120.600 0.001 . 1 . . . . 38 LEU N . 18755 1 324 . 1 1 39 39 LYS H H 1 8.678 0.001 . 1 . . . . 39 LYS H . 18755 1 325 . 1 1 39 39 LYS HA H 1 4.199 0.077 . 1 . . . . 39 LYS HA . 18755 1 326 . 1 1 39 39 LYS HB2 H 1 1.507 0.082 . 2 . . . . 39 LYS HB2 . 18755 1 327 . 1 1 39 39 LYS HB3 H 1 1.696 0.000 . 2 . . . . 39 LYS HB3 . 18755 1 328 . 1 1 39 39 LYS HG2 H 1 1.231 0.089 . 1 . . . . 39 LYS HG2 . 18755 1 329 . 1 1 39 39 LYS HE2 H 1 2.693 0.092 . 1 . . . . 39 LYS HE2 . 18755 1 330 . 1 1 39 39 LYS C C 13 180.108 0.000 . 1 . . . . 39 LYS C . 18755 1 331 . 1 1 39 39 LYS CA C 13 59.005 0.026 . 1 . . . . 39 LYS CA . 18755 1 332 . 1 1 39 39 LYS CB C 13 29.722 0.999 . 1 . . . . 39 LYS CB . 18755 1 333 . 1 1 39 39 LYS CG C 13 25.508 0.000 . 1 . . . . 39 LYS CG . 18755 1 334 . 1 1 39 39 LYS CE C 13 41.680 0.000 . 1 . . . . 39 LYS CE . 18755 1 335 . 1 1 39 39 LYS N N 15 118.000 0.000 . 1 . . . . 39 LYS N . 18755 1 336 . 1 1 40 40 SER H H 1 7.763 0.001 . 1 . . . . 40 SER H . 18755 1 337 . 1 1 40 40 SER HA H 1 4.304 0.107 . 1 . . . . 40 SER HA . 18755 1 338 . 1 1 40 40 SER HB2 H 1 4.152 0.105 . 1 . . . . 40 SER HB2 . 18755 1 339 . 1 1 40 40 SER C C 13 175.000 0.000 . 1 . . . . 40 SER C . 18755 1 340 . 1 1 40 40 SER CA C 13 61.287 0.054 . 1 . . . . 40 SER CA . 18755 1 341 . 1 1 40 40 SER CB C 13 62.907 0.019 . 1 . . . . 40 SER CB . 18755 1 342 . 1 1 40 40 SER N N 15 116.993 0.015 . 1 . . . . 40 SER N . 18755 1 343 . 1 1 41 41 VAL H H 1 7.143 0.000 . 1 . . . . 41 VAL H . 18755 1 344 . 1 1 41 41 VAL HA H 1 4.698 0.077 . 1 . . . . 41 VAL HA . 18755 1 345 . 1 1 41 41 VAL HB H 1 2.686 0.086 . 1 . . . . 41 VAL HB . 18755 1 346 . 1 1 41 41 VAL HG11 H 1 1.205 0.092 . 1 . . . . 41 VAL HG11 . 18755 1 347 . 1 1 41 41 VAL HG12 H 1 1.205 0.092 . 1 . . . . 41 VAL HG11 . 18755 1 348 . 1 1 41 41 VAL HG13 H 1 1.205 0.092 . 1 . . . . 41 VAL HG11 . 18755 1 349 . 1 1 41 41 VAL HG21 H 1 0.982 0.094 . 1 . . . . 41 VAL HG2 . 18755 1 350 . 1 1 41 41 VAL HG22 H 1 0.982 0.094 . 1 . . . . 41 VAL HG2 . 18755 1 351 . 1 1 41 41 VAL HG23 H 1 0.982 0.094 . 1 . . . . 41 VAL HG2 . 18755 1 352 . 1 1 41 41 VAL C C 13 175.300 0.000 . 1 . . . . 41 VAL C . 18755 1 353 . 1 1 41 41 VAL CA C 13 60.235 0.011 . 1 . . . . 41 VAL CA . 18755 1 354 . 1 1 41 41 VAL CB C 13 30.615 0.032 . 1 . . . . 41 VAL CB . 18755 1 355 . 1 1 41 41 VAL CG1 C 13 19.242 0.000 . 1 . . . . 41 VAL CG1 . 18755 1 356 . 1 1 41 41 VAL CG2 C 13 21.976 0.000 . 1 . . . . 41 VAL CG2 . 18755 1 357 . 1 1 41 41 VAL N N 15 112.903 0.007 . 1 . . . . 41 VAL N . 18755 1 358 . 1 1 42 42 GLY H H 1 7.354 0.001 . 1 . . . . 42 GLY H . 18755 1 359 . 1 1 42 42 GLY HA2 H 1 4.407 0.086 . 2 . . . . 42 GLY HA2 . 18755 1 360 . 1 1 42 42 GLY HA3 H 1 3.661 0.097 . 2 . . . . 42 GLY HA3 . 18755 1 361 . 1 1 42 42 GLY C C 13 174.300 0.000 . 1 . . . . 42 GLY C . 18755 1 362 . 1 1 42 42 GLY CA C 13 45.132 0.014 . 1 . . . . 42 GLY CA . 18755 1 363 . 1 1 42 42 GLY N N 15 105.906 0.008 . 1 . . . . 42 GLY N . 18755 1 364 . 1 1 43 43 ALA H H 1 7.246 0.001 . 1 . . . . 43 ALA H . 18755 1 365 . 1 1 43 43 ALA HA H 1 3.944 0.086 . 1 . . . . 43 ALA HA . 18755 1 366 . 1 1 43 43 ALA HB1 H 1 0.443 0.089 . 1 . . . . 43 ALA HB1 . 18755 1 367 . 1 1 43 43 ALA HB2 H 1 0.443 0.089 . 1 . . . . 43 ALA HB1 . 18755 1 368 . 1 1 43 43 ALA HB3 H 1 0.443 0.089 . 1 . . . . 43 ALA HB1 . 18755 1 369 . 1 1 43 43 ALA C C 13 177.900 0.000 . 1 . . . . 43 ALA C . 18755 1 370 . 1 1 43 43 ALA CA C 13 53.000 0.115 . 1 . . . . 43 ALA CA . 18755 1 371 . 1 1 43 43 ALA CB C 13 18.064 0.038 . 1 . . . . 43 ALA CB . 18755 1 372 . 1 1 43 43 ALA N N 15 125.097 0.006 . 1 . . . . 43 ALA N . 18755 1 373 . 1 1 44 44 GLN H H 1 8.676 0.000 . 1 . . . . 44 GLN H . 18755 1 374 . 1 1 44 44 GLN N N 15 118.000 0.000 . 1 . . . . 44 GLN N . 18755 1 375 . 1 1 45 45 LYS H H 1 7.247 0.000 . 1 . . . . 45 LYS H . 18755 1 376 . 1 1 45 45 LYS N N 15 117.985 0.000 . 1 . . . . 45 LYS N . 18755 1 377 . 1 1 46 46 ASP HA H 1 4.461 0.001 . 1 . . . . 46 ASP HA . 18755 1 378 . 1 1 46 46 ASP HB2 H 1 2.209 0.000 . 2 . . . . 46 ASP HB2 . 18755 1 379 . 1 1 46 46 ASP HB3 H 1 2.307 0.000 . 2 . . . . 46 ASP HB3 . 18755 1 380 . 1 1 46 46 ASP CA C 13 55.323 0.000 . 1 . . . . 46 ASP CA . 18755 1 381 . 1 1 47 47 THR H H 1 6.869 0.000 . 1 . . . . 47 THR H . 18755 1 382 . 1 1 47 47 THR HA H 1 4.951 0.075 . 1 . . . . 47 THR HA . 18755 1 383 . 1 1 47 47 THR HB H 1 3.810 0.070 . 1 . . . . 47 THR HB . 18755 1 384 . 1 1 47 47 THR HG21 H 1 1.004 0.002 . 1 . . . . 47 THR HG2 . 18755 1 385 . 1 1 47 47 THR HG22 H 1 1.004 0.002 . 1 . . . . 47 THR HG2 . 18755 1 386 . 1 1 47 47 THR HG23 H 1 1.004 0.002 . 1 . . . . 47 THR HG2 . 18755 1 387 . 1 1 47 47 THR C C 13 171.900 0.000 . 1 . . . . 47 THR C . 18755 1 388 . 1 1 47 47 THR CA C 13 60.259 0.025 . 1 . . . . 47 THR CA . 18755 1 389 . 1 1 47 47 THR CB C 13 71.478 0.024 . 1 . . . . 47 THR CB . 18755 1 390 . 1 1 47 47 THR CG2 C 13 21.448 0.000 . 1 . . . . 47 THR CG2 . 18755 1 391 . 1 1 47 47 THR N N 15 111.306 0.014 . 1 . . . . 47 THR N . 18755 1 392 . 1 1 48 48 TYR H H 1 8.614 0.001 . 1 . . . . 48 TYR H . 18755 1 393 . 1 1 48 48 TYR HA H 1 4.757 0.080 . 1 . . . . 48 TYR HA . 18755 1 394 . 1 1 48 48 TYR HB2 H 1 3.470 0.079 . 2 . . . . 48 TYR HB2 . 18755 1 395 . 1 1 48 48 TYR HB3 H 1 2.041 0.096 . 2 . . . . 48 TYR HB3 . 18755 1 396 . 1 1 48 48 TYR C C 13 175.700 0.000 . 1 . . . . 48 TYR C . 18755 1 397 . 1 1 48 48 TYR CA C 13 56.966 0.037 . 1 . . . . 48 TYR CA . 18755 1 398 . 1 1 48 48 TYR CB C 13 45.567 0.038 . 1 . . . . 48 TYR CB . 18755 1 399 . 1 1 48 48 TYR N N 15 119.895 0.009 . 1 . . . . 48 TYR N . 18755 1 400 . 1 1 49 49 THR H H 1 8.761 0.002 . 1 . . . . 49 THR H . 18755 1 401 . 1 1 49 49 THR HA H 1 5.361 0.089 . 1 . . . . 49 THR HA . 18755 1 402 . 1 1 49 49 THR HB H 1 4.424 0.082 . 1 . . . . 49 THR HB . 18755 1 403 . 1 1 49 49 THR HG21 H 1 1.284 0.093 . 1 . . . . 49 THR HG2 . 18755 1 404 . 1 1 49 49 THR HG22 H 1 1.284 0.093 . 1 . . . . 49 THR HG2 . 18755 1 405 . 1 1 49 49 THR HG23 H 1 1.284 0.093 . 1 . . . . 49 THR HG2 . 18755 1 406 . 1 1 49 49 THR C C 13 178.400 0.000 . 1 . . . . 49 THR C . 18755 1 407 . 1 1 49 49 THR CA C 13 61.019 0.000 . 1 . . . . 49 THR CA . 18755 1 408 . 1 1 49 49 THR CB C 13 71.104 0.048 . 1 . . . . 49 THR CB . 18755 1 409 . 1 1 49 49 THR CG2 C 13 22.510 0.000 . 1 . . . . 49 THR CG2 . 18755 1 410 . 1 1 49 49 THR N N 15 110.720 0.260 . 1 . . . . 49 THR N . 18755 1 411 . 1 1 50 50 MET H H 1 7.901 0.001 . 1 . . . . 50 MET H . 18755 1 412 . 1 1 50 50 MET HA H 1 4.226 0.079 . 1 . . . . 50 MET HA . 18755 1 413 . 1 1 50 50 MET HB2 H 1 2.019 0.106 . 2 . . . . 50 MET HB2 . 18755 1 414 . 1 1 50 50 MET HB3 H 1 2.185 0.053 . 2 . . . . 50 MET HB3 . 18755 1 415 . 1 1 50 50 MET HG2 H 1 2.753 0.094 . 1 . . . . 50 MET HG2 . 18755 1 416 . 1 1 50 50 MET C C 13 178.300 0.000 . 1 . . . . 50 MET C . 18755 1 417 . 1 1 50 50 MET CA C 13 57.557 0.034 . 1 . . . . 50 MET CA . 18755 1 418 . 1 1 50 50 MET CB C 13 30.037 0.107 . 1 . . . . 50 MET CB . 18755 1 419 . 1 1 50 50 MET CG C 13 32.727 0.000 . 1 . . . . 50 MET CG . 18755 1 420 . 1 1 50 50 MET N N 15 121.906 0.010 . 1 . . . . 50 MET N . 18755 1 421 . 1 1 51 51 LYS H H 1 8.413 0.000 . 1 . . . . 51 LYS H . 18755 1 422 . 1 1 51 51 LYS HA H 1 4.327 0.085 . 1 . . . . 51 LYS HA . 18755 1 423 . 1 1 51 51 LYS HB2 H 1 1.614 0.000 . 2 . . . . 51 LYS HB2 . 18755 1 424 . 1 1 51 51 LYS HB3 H 1 1.816 0.000 . 2 . . . . 51 LYS HB3 . 18755 1 425 . 1 1 51 51 LYS C C 13 179.100 0.000 . 1 . . . . 51 LYS C . 18755 1 426 . 1 1 51 51 LYS CA C 13 59.322 0.014 . 1 . . . . 51 LYS CA . 18755 1 427 . 1 1 51 51 LYS CB C 13 32.140 0.000 . 1 . . . . 51 LYS CB . 18755 1 428 . 1 1 51 51 LYS N N 15 115.600 0.000 . 1 . . . . 51 LYS N . 18755 1 429 . 1 1 52 52 GLU H H 1 7.646 0.001 . 1 . . . . 52 GLU H . 18755 1 430 . 1 1 52 52 GLU HA H 1 4.430 0.073 . 1 . . . . 52 GLU HA . 18755 1 431 . 1 1 52 52 GLU HB2 H 1 2.353 0.098 . 1 . . . . 52 GLU HB2 . 18755 1 432 . 1 1 52 52 GLU HB3 H 1 2.931 0.093 . 1 . . . . 52 GLU HB3 . 18755 1 433 . 1 1 52 52 GLU HG2 H 1 2.433 0.101 . 2 . . . . 52 GLU HG2 . 18755 1 434 . 1 1 52 52 GLU HG3 H 1 2.483 0.081 . 2 . . . . 52 GLU HG3 . 18755 1 435 . 1 1 52 52 GLU C C 13 178.200 0.000 . 1 . . . . 52 GLU C . 18755 1 436 . 1 1 52 52 GLU CA C 13 58.778 0.024 . 1 . . . . 52 GLU CA . 18755 1 437 . 1 1 52 52 GLU CB C 13 31.790 0.011 . 1 . . . . 52 GLU CB . 18755 1 438 . 1 1 52 52 GLU CG C 13 37.089 0.009 . 1 . . . . 52 GLU CG . 18755 1 439 . 1 1 52 52 GLU N N 15 120.906 0.010 . 1 . . . . 52 GLU N . 18755 1 440 . 1 1 53 53 VAL H H 1 7.972 0.000 . 1 . . . . 53 VAL H . 18755 1 441 . 1 1 53 53 VAL HA H 1 3.224 0.085 . 1 . . . . 53 VAL HA . 18755 1 442 . 1 1 53 53 VAL HB H 1 2.335 0.087 . 1 . . . . 53 VAL HB . 18755 1 443 . 1 1 53 53 VAL HG21 H 1 0.655 0.093 . 1 . . . . 53 VAL HG2 . 18755 1 444 . 1 1 53 53 VAL HG22 H 1 0.655 0.093 . 1 . . . . 53 VAL HG2 . 18755 1 445 . 1 1 53 53 VAL HG23 H 1 0.655 0.093 . 1 . . . . 53 VAL HG2 . 18755 1 446 . 1 1 53 53 VAL C C 13 177.500 0.000 . 1 . . . . 53 VAL C . 18755 1 447 . 1 1 53 53 VAL CA C 13 67.425 0.032 . 1 . . . . 53 VAL CA . 18755 1 448 . 1 1 53 53 VAL CB C 13 30.360 0.035 . 1 . . . . 53 VAL CB . 18755 1 449 . 1 1 53 53 VAL CG2 C 13 21.577 0.000 . 1 . . . . 53 VAL CG2 . 18755 1 450 . 1 1 53 53 VAL N N 15 120.300 0.000 . 1 . . . . 53 VAL N . 18755 1 451 . 1 1 54 54 LEU H H 1 8.063 0.001 . 1 . . . . 54 LEU H . 18755 1 452 . 1 1 54 54 LEU HA H 1 3.705 0.066 . 1 . . . . 54 LEU HA . 18755 1 453 . 1 1 54 54 LEU HB2 H 1 0.867 0.105 . 2 . . . . 54 LEU HB2 . 18755 1 454 . 1 1 54 54 LEU HB3 H 1 1.803 0.069 . 2 . . . . 54 LEU HB3 . 18755 1 455 . 1 1 54 54 LEU HG H 1 1.646 0.095 . 1 . . . . 54 LEU HG . 18755 1 456 . 1 1 54 54 LEU HD11 H 1 0.078 0.074 . 1 . . . . 54 LEU HD1 . 18755 1 457 . 1 1 54 54 LEU HD12 H 1 0.078 0.074 . 1 . . . . 54 LEU HD1 . 18755 1 458 . 1 1 54 54 LEU HD13 H 1 0.078 0.074 . 1 . . . . 54 LEU HD1 . 18755 1 459 . 1 1 54 54 LEU HD21 H 1 0.317 0.081 . 1 . . . . 54 LEU HD2 . 18755 1 460 . 1 1 54 54 LEU HD22 H 1 0.317 0.081 . 1 . . . . 54 LEU HD2 . 18755 1 461 . 1 1 54 54 LEU HD23 H 1 0.317 0.081 . 1 . . . . 54 LEU HD2 . 18755 1 462 . 1 1 54 54 LEU C C 13 178.900 0.000 . 1 . . . . 54 LEU C . 18755 1 463 . 1 1 54 54 LEU CA C 13 55.110 0.049 . 1 . . . . 54 LEU CA . 18755 1 464 . 1 1 54 54 LEU CB C 13 39.237 0.027 . 1 . . . . 54 LEU CB . 18755 1 465 . 1 1 54 54 LEU CG C 13 28.248 0.033 . 1 . . . . 54 LEU CG . 18755 1 466 . 1 1 54 54 LEU CD1 C 13 24.321 0.000 . 1 . . . . 54 LEU CD1 . 18755 1 467 . 1 1 54 54 LEU CD2 C 13 22.804 0.000 . 1 . . . . 54 LEU CD2 . 18755 1 468 . 1 1 54 54 LEU N N 15 120.594 0.014 . 1 . . . . 54 LEU N . 18755 1 469 . 1 1 55 55 PHE H H 1 7.339 0.000 . 1 . . . . 55 PHE H . 18755 1 470 . 1 1 55 55 PHE HA H 1 3.981 0.075 . 1 . . . . 55 PHE HA . 18755 1 471 . 1 1 55 55 PHE HB2 H 1 2.841 0.080 . 2 . . . . 55 PHE HB2 . 18755 1 472 . 1 1 55 55 PHE HB3 H 1 3.120 0.071 . 2 . . . . 55 PHE HB3 . 18755 1 473 . 1 1 55 55 PHE HD1 H 1 6.914 0.000 . 1 . . . . 55 PHE HD1 . 18755 1 474 . 1 1 55 55 PHE HE1 H 1 6.252 0.000 . 1 . . . . 55 PHE HE1 . 18755 1 475 . 1 1 55 55 PHE C C 13 177.900 0.000 . 1 . . . . 55 PHE C . 18755 1 476 . 1 1 55 55 PHE CA C 13 61.017 0.046 . 1 . . . . 55 PHE CA . 18755 1 477 . 1 1 55 55 PHE CB C 13 38.083 0.051 . 1 . . . . 55 PHE CB . 18755 1 478 . 1 1 55 55 PHE N N 15 120.300 0.000 . 1 . . . . 55 PHE N . 18755 1 479 . 1 1 56 56 TYR H H 1 8.074 0.000 . 1 . . . . 56 TYR H . 18755 1 480 . 1 1 56 56 TYR HA H 1 3.771 0.072 . 1 . . . . 56 TYR HA . 18755 1 481 . 1 1 56 56 TYR HB2 H 1 2.718 0.104 . 1 . . . . 56 TYR HB2 . 18755 1 482 . 1 1 56 56 TYR C C 13 178.200 0.000 . 1 . . . . 56 TYR C . 18755 1 483 . 1 1 56 56 TYR CA C 13 62.737 0.132 . 1 . . . . 56 TYR CA . 18755 1 484 . 1 1 56 56 TYR CB C 13 38.869 0.021 . 1 . . . . 56 TYR CB . 18755 1 485 . 1 1 56 56 TYR N N 15 119.500 0.000 . 1 . . . . 56 TYR N . 18755 1 486 . 1 1 57 57 LEU H H 1 8.628 0.001 . 1 . . . . 57 LEU H . 18755 1 487 . 1 1 57 57 LEU HA H 1 3.893 0.088 . 1 . . . . 57 LEU HA . 18755 1 488 . 1 1 57 57 LEU HB2 H 1 1.999 0.080 . 2 . . . . 57 LEU HB2 . 18755 1 489 . 1 1 57 57 LEU HB3 H 1 1.450 0.010 . 2 . . . . 57 LEU HB3 . 18755 1 490 . 1 1 57 57 LEU HD11 H 1 0.514 0.108 . 2 . . . . 57 LEU HD1 . 18755 1 491 . 1 1 57 57 LEU HD12 H 1 0.514 0.108 . 2 . . . . 57 LEU HD1 . 18755 1 492 . 1 1 57 57 LEU HD13 H 1 0.514 0.108 . 2 . . . . 57 LEU HD1 . 18755 1 493 . 1 1 57 57 LEU HD21 H 1 0.741 0.092 . 2 . . . . 57 LEU HD2 . 18755 1 494 . 1 1 57 57 LEU HD22 H 1 0.741 0.092 . 2 . . . . 57 LEU HD2 . 18755 1 495 . 1 1 57 57 LEU HD23 H 1 0.741 0.092 . 2 . . . . 57 LEU HD2 . 18755 1 496 . 1 1 57 57 LEU C C 13 178.800 0.000 . 1 . . . . 57 LEU C . 18755 1 497 . 1 1 57 57 LEU CA C 13 57.567 0.056 . 1 . . . . 57 LEU CA . 18755 1 498 . 1 1 57 57 LEU CB C 13 42.158 0.056 . 1 . . . . 57 LEU CB . 18755 1 499 . 1 1 57 57 LEU CD1 C 13 23.288 0.000 . 1 . . . . 57 LEU CD1 . 18755 1 500 . 1 1 57 57 LEU CD2 C 13 26.742 0.000 . 1 . . . . 57 LEU CD2 . 18755 1 501 . 1 1 57 57 LEU N N 15 119.895 0.009 . 1 . . . . 57 LEU N . 18755 1 502 . 1 1 58 58 GLY H H 1 8.245 0.002 . 1 . . . . 58 GLY H . 18755 1 503 . 1 1 58 58 GLY HA2 H 1 3.579 0.088 . 1 . . . . 58 GLY HA2 . 18755 1 504 . 1 1 58 58 GLY HA3 H 1 2.960 0.007 . 1 . . . . 58 GLY HA3 . 18755 1 505 . 1 1 58 58 GLY C C 13 175.028 0.000 . 1 . . . . 58 GLY C . 18755 1 506 . 1 1 58 58 GLY CA C 13 47.103 0.021 . 1 . . . . 58 GLY CA . 18755 1 507 . 1 1 58 58 GLY N N 15 107.015 0.018 . 1 . . . . 58 GLY N . 18755 1 508 . 1 1 59 59 GLN H H 1 7.400 0.000 . 1 . . . . 59 GLN H . 18755 1 509 . 1 1 59 59 GLN HA H 1 3.829 0.079 . 1 . . . . 59 GLN HA . 18755 1 510 . 1 1 59 59 GLN HB2 H 1 1.935 0.082 . 2 . . . . 59 GLN HB2 . 18755 1 511 . 1 1 59 59 GLN HB3 H 1 2.136 0.002 . 2 . . . . 59 GLN HB3 . 18755 1 512 . 1 1 59 59 GLN C C 13 178.900 0.000 . 1 . . . . 59 GLN C . 18755 1 513 . 1 1 59 59 GLN CA C 13 58.023 0.064 . 1 . . . . 59 GLN CA . 18755 1 514 . 1 1 59 59 GLN CB C 13 28.883 0.487 . 1 . . . . 59 GLN CB . 18755 1 515 . 1 1 59 59 GLN N N 15 119.400 0.000 . 1 . . . . 59 GLN N . 18755 1 516 . 1 1 60 60 TYR H H 1 8.521 0.002 . 1 . . . . 60 TYR H . 18755 1 517 . 1 1 60 60 TYR HA H 1 3.723 0.081 . 1 . . . . 60 TYR HA . 18755 1 518 . 1 1 60 60 TYR HB2 H 1 2.817 0.093 . 1 . . . . 60 TYR HB2 . 18755 1 519 . 1 1 60 60 TYR HB3 H 1 3.312 0.080 . 1 . . . . 60 TYR HB3 . 18755 1 520 . 1 1 60 60 TYR C C 13 175.700 0.000 . 1 . . . . 60 TYR C . 18755 1 521 . 1 1 60 60 TYR CA C 13 62.621 0.060 . 1 . . . . 60 TYR CA . 18755 1 522 . 1 1 60 60 TYR CB C 13 38.069 0.028 . 1 . . . . 60 TYR CB . 18755 1 523 . 1 1 60 60 TYR N N 15 123.589 0.017 . 1 . . . . 60 TYR N . 18755 1 524 . 1 1 61 61 ILE H H 1 8.240 0.003 . 1 . . . . 61 ILE H . 18755 1 525 . 1 1 61 61 ILE HA H 1 3.168 0.091 . 1 . . . . 61 ILE HA . 18755 1 526 . 1 1 61 61 ILE HB H 1 1.698 0.073 . 1 . . . . 61 ILE HB . 18755 1 527 . 1 1 61 61 ILE HG12 H 1 1.807 0.000 . 1 . . . . 61 ILE HG12 . 18755 1 528 . 1 1 61 61 ILE HG21 H 1 0.666 0.092 . 1 . . . . 61 ILE HG2 . 18755 1 529 . 1 1 61 61 ILE HG22 H 1 0.666 0.092 . 1 . . . . 61 ILE HG2 . 18755 1 530 . 1 1 61 61 ILE HG23 H 1 0.666 0.092 . 1 . . . . 61 ILE HG2 . 18755 1 531 . 1 1 61 61 ILE HD11 H 1 0.606 0.084 . 1 . . . . 61 ILE HD1 . 18755 1 532 . 1 1 61 61 ILE HD12 H 1 0.606 0.084 . 1 . . . . 61 ILE HD1 . 18755 1 533 . 1 1 61 61 ILE HD13 H 1 0.606 0.084 . 1 . . . . 61 ILE HD1 . 18755 1 534 . 1 1 61 61 ILE C C 13 177.600 0.000 . 1 . . . . 61 ILE C . 18755 1 535 . 1 1 61 61 ILE CA C 13 65.908 0.080 . 1 . . . . 61 ILE CA . 18755 1 536 . 1 1 61 61 ILE CB C 13 38.093 0.026 . 1 . . . . 61 ILE CB . 18755 1 537 . 1 1 61 61 ILE CG1 C 13 24.540 0.000 . 1 . . . . 61 ILE CG1 . 18755 1 538 . 1 1 61 61 ILE CG2 C 13 24.553 0.013 . 1 . . . . 61 ILE CG2 . 18755 1 539 . 1 1 61 61 ILE CD1 C 13 18.640 0.000 . 1 . . . . 61 ILE CD1 . 18755 1 540 . 1 1 61 61 ILE N N 15 118.996 0.010 . 1 . . . . 61 ILE N . 18755 1 541 . 1 1 62 62 MET H H 1 7.750 0.002 . 1 . . . . 62 MET H . 18755 1 542 . 1 1 62 62 MET HA H 1 4.369 0.079 . 1 . . . . 62 MET HA . 18755 1 543 . 1 1 62 62 MET HB2 H 1 1.994 0.004 . 1 . . . . 62 MET HB2 . 18755 1 544 . 1 1 62 62 MET HG2 H 1 2.591 0.003 . 1 . . . . 62 MET HG2 . 18755 1 545 . 1 1 62 62 MET C C 13 180.000 0.000 . 1 . . . . 62 MET C . 18755 1 546 . 1 1 62 62 MET CA C 13 57.270 0.061 . 1 . . . . 62 MET CA . 18755 1 547 . 1 1 62 62 MET CB C 13 30.961 0.065 . 1 . . . . 62 MET CB . 18755 1 548 . 1 1 62 62 MET N N 15 115.500 0.000 . 1 . . . . 62 MET N . 18755 1 549 . 1 1 63 63 THR H H 1 8.423 0.001 . 1 . . . . 63 THR H . 18755 1 550 . 1 1 63 63 THR HA H 1 3.900 0.081 . 1 . . . . 63 THR HA . 18755 1 551 . 1 1 63 63 THR HB H 1 4.059 0.092 . 1 . . . . 63 THR HB . 18755 1 552 . 1 1 63 63 THR HG21 H 1 1.182 0.108 . 1 . . . . 63 THR HG2 . 18755 1 553 . 1 1 63 63 THR HG22 H 1 1.182 0.108 . 1 . . . . 63 THR HG2 . 18755 1 554 . 1 1 63 63 THR HG23 H 1 1.182 0.108 . 1 . . . . 63 THR HG2 . 18755 1 555 . 1 1 63 63 THR C C 13 176.200 0.000 . 1 . . . . 63 THR C . 18755 1 556 . 1 1 63 63 THR CA C 13 65.992 0.054 . 1 . . . . 63 THR CA . 18755 1 557 . 1 1 63 63 THR CB C 13 68.857 0.083 . 1 . . . . 63 THR CB . 18755 1 558 . 1 1 63 63 THR CG2 C 13 20.964 0.000 . 1 . . . . 63 THR CG2 . 18755 1 559 . 1 1 63 63 THR N N 15 117.070 0.031 . 1 . . . . 63 THR N . 18755 1 560 . 1 1 64 64 LYS H H 1 7.678 0.001 . 1 . . . . 64 LYS H . 18755 1 561 . 1 1 64 64 LYS HA H 1 3.974 0.062 . 1 . . . . 64 LYS HA . 18755 1 562 . 1 1 64 64 LYS HB2 H 1 1.557 0.095 . 2 . . . . 64 LYS HB2 . 18755 1 563 . 1 1 64 64 LYS HB3 H 1 1.193 0.088 . 2 . . . . 64 LYS HB3 . 18755 1 564 . 1 1 64 64 LYS HG2 H 1 1.269 0.093 . 2 . . . . 64 LYS HG2 . 18755 1 565 . 1 1 64 64 LYS HG3 H 1 1.257 0.086 . 2 . . . . 64 LYS HG3 . 18755 1 566 . 1 1 64 64 LYS HD2 H 1 1.225 0.000 . 2 . . . . 64 LYS HD2 . 18755 1 567 . 1 1 64 64 LYS HD3 H 1 0.849 0.000 . 2 . . . . 64 LYS HD3 . 18755 1 568 . 1 1 64 64 LYS HE2 H 1 2.756 0.000 . 1 . . . . 64 LYS HE2 . 18755 1 569 . 1 1 64 64 LYS C C 13 174.500 0.000 . 1 . . . . 64 LYS C . 18755 1 570 . 1 1 64 64 LYS CA C 13 55.027 0.016 . 1 . . . . 64 LYS CA . 18755 1 571 . 1 1 64 64 LYS CB C 13 30.673 0.019 . 1 . . . . 64 LYS CB . 18755 1 572 . 1 1 64 64 LYS CG C 13 27.548 0.025 . 1 . . . . 64 LYS CG . 18755 1 573 . 1 1 64 64 LYS N N 15 118.512 0.019 . 1 . . . . 64 LYS N . 18755 1 574 . 1 1 65 65 ARG H H 1 7.467 0.000 . 1 . . . . 65 ARG H . 18755 1 575 . 1 1 65 65 ARG HA H 1 3.791 0.074 . 1 . . . . 65 ARG HA . 18755 1 576 . 1 1 65 65 ARG HB2 H 1 1.832 0.093 . 2 . . . . 65 ARG HB2 . 18755 1 577 . 1 1 65 65 ARG HB3 H 1 1.917 0.092 . 2 . . . . 65 ARG HB3 . 18755 1 578 . 1 1 65 65 ARG HG2 H 1 1.434 0.004 . 1 . . . . 65 ARG HG2 . 18755 1 579 . 1 1 65 65 ARG HD2 H 1 3.101 0.000 . 2 . . . . 65 ARG HD2 . 18755 1 580 . 1 1 65 65 ARG HD3 H 1 3.095 0.000 . 2 . . . . 65 ARG HD3 . 18755 1 581 . 1 1 65 65 ARG C C 13 175.900 0.000 . 1 . . . . 65 ARG C . 18755 1 582 . 1 1 65 65 ARG CA C 13 56.475 0.029 . 1 . . . . 65 ARG CA . 18755 1 583 . 1 1 65 65 ARG CB C 13 25.911 0.064 . 1 . . . . 65 ARG CB . 18755 1 584 . 1 1 65 65 ARG CD C 13 43.002 0.000 . 1 . . . . 65 ARG CD . 18755 1 585 . 1 1 65 65 ARG N N 15 115.400 0.000 . 1 . . . . 65 ARG N . 18755 1 586 . 1 1 66 66 LEU H H 1 7.612 0.005 . 1 . . . . 66 LEU H . 18755 1 587 . 1 1 66 66 LEU HA H 1 4.388 0.088 . 1 . . . . 66 LEU HA . 18755 1 588 . 1 1 66 66 LEU HB2 H 1 1.280 0.006 . 1 . . . . 66 LEU HB2 . 18755 1 589 . 1 1 66 66 LEU HD11 H 1 0.669 0.006 . 1 . . . . 66 LEU HD1 . 18755 1 590 . 1 1 66 66 LEU HD12 H 1 0.669 0.006 . 1 . . . . 66 LEU HD1 . 18755 1 591 . 1 1 66 66 LEU HD13 H 1 0.669 0.006 . 1 . . . . 66 LEU HD1 . 18755 1 592 . 1 1 66 66 LEU C C 13 175.400 0.000 . 1 . . . . 66 LEU C . 18755 1 593 . 1 1 66 66 LEU CA C 13 54.526 0.036 . 1 . . . . 66 LEU CA . 18755 1 594 . 1 1 66 66 LEU CB C 13 41.682 0.016 . 1 . . . . 66 LEU CB . 18755 1 595 . 1 1 66 66 LEU CD1 C 13 26.042 0.000 . 1 . . . . 66 LEU CD1 . 18755 1 596 . 1 1 66 66 LEU N N 15 115.591 0.018 . 1 . . . . 66 LEU N . 18755 1 597 . 1 1 67 67 TYR H H 1 7.127 0.007 . 1 . . . . 67 TYR H . 18755 1 598 . 1 1 67 67 TYR HA H 1 4.782 0.078 . 1 . . . . 67 TYR HA . 18755 1 599 . 1 1 67 67 TYR HB2 H 1 2.457 0.000 . 2 . . . . 67 TYR HB2 . 18755 1 600 . 1 1 67 67 TYR HB3 H 1 2.570 0.000 . 2 . . . . 67 TYR HB3 . 18755 1 601 . 1 1 67 67 TYR C C 13 173.576 0.000 . 1 . . . . 67 TYR C . 18755 1 602 . 1 1 67 67 TYR CA C 13 55.334 0.063 . 1 . . . . 67 TYR CA . 18755 1 603 . 1 1 67 67 TYR CB C 13 40.410 0.000 . 1 . . . . 67 TYR CB . 18755 1 604 . 1 1 67 67 TYR N N 15 116.298 0.016 . 1 . . . . 67 TYR N . 18755 1 605 . 1 1 68 68 ASP H H 1 8.205 0.012 . 1 . . . . 68 ASP H . 18755 1 606 . 1 1 68 68 ASP C C 13 175.741 0.000 . 1 . . . . 68 ASP C . 18755 1 607 . 1 1 68 68 ASP CA C 13 53.209 0.000 . 1 . . . . 68 ASP CA . 18755 1 608 . 1 1 68 68 ASP CB C 13 42.503 0.000 . 1 . . . . 68 ASP CB . 18755 1 609 . 1 1 68 68 ASP N N 15 124.792 0.029 . 1 . . . . 68 ASP N . 18755 1 610 . 1 1 69 69 GLU H H 1 8.440 0.005 . 1 . . . . 69 GLU H . 18755 1 611 . 1 1 69 69 GLU HA H 1 3.797 0.000 . 1 . . . . 69 GLU HA . 18755 1 612 . 1 1 69 69 GLU HB2 H 1 1.884 0.000 . 1 . . . . 69 GLU HB2 . 18755 1 613 . 1 1 69 69 GLU HB3 H 1 1.884 0.000 . 1 . . . . 69 GLU HB3 . 18755 1 614 . 1 1 69 69 GLU C C 13 176.859 0.000 . 1 . . . . 69 GLU C . 18755 1 615 . 1 1 69 69 GLU CA C 13 57.980 0.000 . 1 . . . . 69 GLU CA . 18755 1 616 . 1 1 69 69 GLU CB C 13 29.260 0.000 . 1 . . . . 69 GLU CB . 18755 1 617 . 1 1 69 69 GLU N N 15 123.507 0.016 . 1 . . . . 69 GLU N . 18755 1 618 . 1 1 70 70 LYS H H 1 8.208 0.002 . 1 . . . . 70 LYS H . 18755 1 619 . 1 1 70 70 LYS HA H 1 4.325 0.000 . 1 . . . . 70 LYS HA . 18755 1 620 . 1 1 70 70 LYS HB2 H 1 1.698 0.000 . 1 . . . . 70 LYS HB2 . 18755 1 621 . 1 1 70 70 LYS HB3 H 1 1.698 0.000 . 1 . . . . 70 LYS HB3 . 18755 1 622 . 1 1 70 70 LYS C C 13 177.016 0.000 . 1 . . . . 70 LYS C . 18755 1 623 . 1 1 70 70 LYS CA C 13 57.040 0.000 . 1 . . . . 70 LYS CA . 18755 1 624 . 1 1 70 70 LYS CB C 13 32.090 0.000 . 1 . . . . 70 LYS CB . 18755 1 625 . 1 1 70 70 LYS N N 15 117.904 0.008 . 1 . . . . 70 LYS N . 18755 1 626 . 1 1 71 71 GLN H H 1 7.934 0.003 . 1 . . . . 71 GLN H . 18755 1 627 . 1 1 71 71 GLN HA H 1 4.325 0.000 . 1 . . . . 71 GLN HA . 18755 1 628 . 1 1 71 71 GLN C C 13 175.300 0.000 . 1 . . . . 71 GLN C . 18755 1 629 . 1 1 71 71 GLN CA C 13 54.920 0.000 . 1 . . . . 71 GLN CA . 18755 1 630 . 1 1 71 71 GLN CB C 13 28.850 0.000 . 1 . . . . 71 GLN CB . 18755 1 631 . 1 1 71 71 GLN N N 15 118.762 0.076 . 1 . . . . 71 GLN N . 18755 1 632 . 1 1 72 72 GLN H H 1 8.051 0.001 . 1 . . . . 72 GLN H . 18755 1 633 . 1 1 72 72 GLN HA H 1 4.035 0.000 . 1 . . . . 72 GLN HA . 18755 1 634 . 1 1 72 72 GLN C C 13 175.022 0.000 . 1 . . . . 72 GLN C . 18755 1 635 . 1 1 72 72 GLN CA C 13 57.210 0.000 . 1 . . . . 72 GLN CA . 18755 1 636 . 1 1 72 72 GLN CB C 13 27.880 0.000 . 1 . . . . 72 GLN CB . 18755 1 637 . 1 1 72 72 GLN N N 15 118.200 0.000 . 1 . . . . 72 GLN N . 18755 1 638 . 1 1 73 73 ILE H H 1 7.367 0.005 . 1 . . . . 74 ILE H . 18755 1 639 . 1 1 73 73 ILE HA H 1 4.356 0.085 . 1 . . . . 74 ILE HA . 18755 1 640 . 1 1 73 73 ILE HB H 1 1.620 0.074 . 1 . . . . 74 ILE HB . 18755 1 641 . 1 1 73 73 ILE HG12 H 1 0.908 0.081 . 2 . . . . 74 ILE HG12 . 18755 1 642 . 1 1 73 73 ILE HG13 H 1 1.038 0.096 . 2 . . . . 74 ILE HG13 . 18755 1 643 . 1 1 73 73 ILE HG21 H 1 0.133 0.076 . 1 . . . . 74 ILE HG2 . 18755 1 644 . 1 1 73 73 ILE HG22 H 1 0.133 0.076 . 1 . . . . 74 ILE HG2 . 18755 1 645 . 1 1 73 73 ILE HG23 H 1 0.133 0.076 . 1 . . . . 74 ILE HG2 . 18755 1 646 . 1 1 73 73 ILE HD11 H 1 0.561 0.086 . 1 . . . . 74 ILE HD1 . 18755 1 647 . 1 1 73 73 ILE HD12 H 1 0.561 0.086 . 1 . . . . 74 ILE HD1 . 18755 1 648 . 1 1 73 73 ILE HD13 H 1 0.561 0.086 . 1 . . . . 74 ILE HD1 . 18755 1 649 . 1 1 73 73 ILE C C 13 174.400 0.000 . 1 . . . . 74 ILE C . 18755 1 650 . 1 1 73 73 ILE CA C 13 58.521 0.115 . 1 . . . . 74 ILE CA . 18755 1 651 . 1 1 73 73 ILE CB C 13 38.242 0.010 . 1 . . . . 74 ILE CB . 18755 1 652 . 1 1 73 73 ILE CG1 C 13 26.413 0.072 . 1 . . . . 74 ILE CG1 . 18755 1 653 . 1 1 73 73 ILE CG2 C 13 17.058 0.000 . 1 . . . . 74 ILE CG2 . 18755 1 654 . 1 1 73 73 ILE CD1 C 13 10.160 0.000 . 1 . . . . 74 ILE CD1 . 18755 1 655 . 1 1 73 73 ILE N N 15 120.607 0.016 . 1 . . . . 74 ILE N . 18755 1 656 . 1 1 74 74 VAL H H 1 8.274 0.000 . 1 . . . . 75 VAL H . 18755 1 657 . 1 1 74 74 VAL HA H 1 3.796 0.079 . 1 . . . . 75 VAL HA . 18755 1 658 . 1 1 74 74 VAL HB H 1 0.487 0.090 . 1 . . . . 75 VAL HB . 18755 1 659 . 1 1 74 74 VAL HG11 H 1 0.385 0.104 . 1 . . . . 75 VAL HG11 . 18755 1 660 . 1 1 74 74 VAL HG12 H 1 0.385 0.104 . 1 . . . . 75 VAL HG11 . 18755 1 661 . 1 1 74 74 VAL HG13 H 1 0.385 0.104 . 1 . . . . 75 VAL HG11 . 18755 1 662 . 1 1 74 74 VAL HG21 H 1 0.266 0.094 . 1 . . . . 75 VAL HG2 . 18755 1 663 . 1 1 74 74 VAL HG22 H 1 0.266 0.094 . 1 . . . . 75 VAL HG2 . 18755 1 664 . 1 1 74 74 VAL HG23 H 1 0.266 0.094 . 1 . . . . 75 VAL HG2 . 18755 1 665 . 1 1 74 74 VAL C C 13 174.100 0.000 . 1 . . . . 75 VAL C . 18755 1 666 . 1 1 74 74 VAL CA C 13 60.538 0.049 . 1 . . . . 75 VAL CA . 18755 1 667 . 1 1 74 74 VAL CB C 13 31.759 0.027 . 1 . . . . 75 VAL CB . 18755 1 668 . 1 1 74 74 VAL CG1 C 13 21.588 0.000 . 1 . . . . 75 VAL CG1 . 18755 1 669 . 1 1 74 74 VAL CG2 C 13 22.277 0.000 . 1 . . . . 75 VAL CG2 . 18755 1 670 . 1 1 74 74 VAL N N 15 126.197 0.006 . 1 . . . . 75 VAL N . 18755 1 671 . 1 1 75 75 TYR H H 1 8.110 0.001 . 1 . . . . 76 TYR H . 18755 1 672 . 1 1 75 75 TYR HA H 1 4.604 0.083 . 1 . . . . 76 TYR HA . 18755 1 673 . 1 1 75 75 TYR HB2 H 1 3.113 0.096 . 2 . . . . 76 TYR HB2 . 18755 1 674 . 1 1 75 75 TYR HB3 H 1 2.721 0.002 . 2 . . . . 76 TYR HB3 . 18755 1 675 . 1 1 75 75 TYR C C 13 175.000 0.000 . 1 . . . . 76 TYR C . 18755 1 676 . 1 1 75 75 TYR CA C 13 57.648 0.019 . 1 . . . . 76 TYR CA . 18755 1 677 . 1 1 75 75 TYR CB C 13 38.188 0.006 . 1 . . . . 76 TYR CB . 18755 1 678 . 1 1 75 75 TYR N N 15 126.301 0.002 . 1 . . . . 76 TYR N . 18755 1 679 . 1 1 76 76 CYS H H 1 8.295 0.004 . 1 . . . . 77 CYS H . 18755 1 680 . 1 1 76 76 CYS HA H 1 4.825 0.081 . 1 . . . . 77 CYS HA . 18755 1 681 . 1 1 76 76 CYS HB3 H 1 3.367 0.092 . 1 . . . . 77 CYS HB3 . 18755 1 682 . 1 1 76 76 CYS C C 13 173.429 0.000 . 1 . . . . 77 CYS C . 18755 1 683 . 1 1 76 76 CYS CA C 13 55.361 0.055 . 1 . . . . 77 CYS CA . 18755 1 684 . 1 1 76 76 CYS CB C 13 29.255 0.028 . 1 . . . . 77 CYS CB . 18755 1 685 . 1 1 76 76 CYS N N 15 117.781 0.015 . 1 . . . . 77 CYS N . 18755 1 686 . 1 1 77 77 SER H H 1 7.585 0.008 . 1 . . . . 78 SER H . 18755 1 687 . 1 1 77 77 SER HA H 1 4.225 0.083 . 1 . . . . 78 SER HA . 18755 1 688 . 1 1 77 77 SER HB2 H 1 3.852 0.083 . 1 . . . . 78 SER HB2 . 18755 1 689 . 1 1 77 77 SER CA C 13 60.064 0.048 . 1 . . . . 78 SER CA . 18755 1 690 . 1 1 77 77 SER CB C 13 63.122 0.073 . 1 . . . . 78 SER CB . 18755 1 691 . 1 1 77 77 SER N N 15 116.896 0.008 . 1 . . . . 78 SER N . 18755 1 692 . 1 1 78 78 ASN H H 1 8.609 0.001 . 1 . . . . 79 ASN H . 18755 1 693 . 1 1 78 78 ASN HA H 1 4.667 0.078 . 1 . . . . 79 ASN HA . 18755 1 694 . 1 1 78 78 ASN HB2 H 1 2.937 0.105 . 2 . . . . 79 ASN HB2 . 18755 1 695 . 1 1 78 78 ASN HB3 H 1 2.691 0.088 . 2 . . . . 79 ASN HB3 . 18755 1 696 . 1 1 78 78 ASN C C 13 172.700 0.000 . 1 . . . . 79 ASN C . 18755 1 697 . 1 1 78 78 ASN CA C 13 52.850 0.135 . 1 . . . . 79 ASN CA . 18755 1 698 . 1 1 78 78 ASN CB C 13 37.796 0.065 . 1 . . . . 79 ASN CB . 18755 1 699 . 1 1 78 78 ASN N N 15 118.100 0.000 . 1 . . . . 79 ASN N . 18755 1 700 . 1 1 79 79 ASP H H 1 7.549 0.000 . 1 . . . . 80 ASP H . 18755 1 701 . 1 1 79 79 ASP HA H 1 4.817 0.084 . 1 . . . . 80 ASP HA . 18755 1 702 . 1 1 79 79 ASP HB2 H 1 2.329 0.089 . 1 . . . . 80 ASP HB2 . 18755 1 703 . 1 1 79 79 ASP C C 13 174.900 0.000 . 1 . . . . 80 ASP C . 18755 1 704 . 1 1 79 79 ASP CA C 13 52.802 0.033 . 1 . . . . 80 ASP CA . 18755 1 705 . 1 1 79 79 ASP CB C 13 47.221 0.029 . 1 . . . . 80 ASP CB . 18755 1 706 . 1 1 79 79 ASP N N 15 118.603 0.008 . 1 . . . . 80 ASP N . 18755 1 707 . 1 1 80 80 LEU H H 1 8.411 0.001 . 1 . . . . 81 LEU H . 18755 1 708 . 1 1 80 80 LEU HA H 1 4.136 0.072 . 1 . . . . 81 LEU HA . 18755 1 709 . 1 1 80 80 LEU HB2 H 1 1.499 0.082 . 1 . . . . 81 LEU HB2 . 18755 1 710 . 1 1 80 80 LEU HB3 H 1 1.621 0.090 . 1 . . . . 81 LEU HB3 . 18755 1 711 . 1 1 80 80 LEU HD11 H 1 0.819 0.101 . 2 . . . . 81 LEU HD1 . 18755 1 712 . 1 1 80 80 LEU HD12 H 1 0.819 0.101 . 2 . . . . 81 LEU HD1 . 18755 1 713 . 1 1 80 80 LEU HD13 H 1 0.819 0.101 . 2 . . . . 81 LEU HD1 . 18755 1 714 . 1 1 80 80 LEU HD21 H 1 0.928 0.100 . 2 . . . . 81 LEU HD2 . 18755 1 715 . 1 1 80 80 LEU HD22 H 1 0.928 0.100 . 2 . . . . 81 LEU HD2 . 18755 1 716 . 1 1 80 80 LEU HD23 H 1 0.928 0.100 . 2 . . . . 81 LEU HD2 . 18755 1 717 . 1 1 80 80 LEU C C 13 177.800 0.000 . 1 . . . . 81 LEU C . 18755 1 718 . 1 1 80 80 LEU CA C 13 57.666 0.007 . 1 . . . . 81 LEU CA . 18755 1 719 . 1 1 80 80 LEU CB C 13 42.026 0.005 . 1 . . . . 81 LEU CB . 18755 1 720 . 1 1 80 80 LEU CD1 C 13 24.757 0.000 . 1 . . . . 81 LEU CD1 . 18755 1 721 . 1 1 80 80 LEU CD2 C 13 23.450 0.000 . 1 . . . . 81 LEU CD2 . 18755 1 722 . 1 1 80 80 LEU N N 15 129.094 0.013 . 1 . . . . 81 LEU N . 18755 1 723 . 1 1 81 81 LEU H H 1 9.777 0.001 . 1 . . . . 82 LEU H . 18755 1 724 . 1 1 81 81 LEU HA H 1 3.499 0.075 . 1 . . . . 82 LEU HA . 18755 1 725 . 1 1 81 81 LEU HB2 H 1 1.299 0.077 . 2 . . . . 82 LEU HB2 . 18755 1 726 . 1 1 81 81 LEU HB3 H 1 1.414 0.000 . 2 . . . . 82 LEU HB3 . 18755 1 727 . 1 1 81 81 LEU HG H 1 1.045 0.101 . 1 . . . . 82 LEU HG . 18755 1 728 . 1 1 81 81 LEU HD11 H 1 -0.086 0.085 . 1 . . . . 82 LEU HD1 . 18755 1 729 . 1 1 81 81 LEU HD12 H 1 -0.086 0.085 . 1 . . . . 82 LEU HD1 . 18755 1 730 . 1 1 81 81 LEU HD13 H 1 -0.086 0.085 . 1 . . . . 82 LEU HD1 . 18755 1 731 . 1 1 81 81 LEU HD21 H 1 0.638 0.099 . 1 . . . . 82 LEU HD2 . 18755 1 732 . 1 1 81 81 LEU HD22 H 1 0.638 0.099 . 1 . . . . 82 LEU HD2 . 18755 1 733 . 1 1 81 81 LEU HD23 H 1 0.638 0.099 . 1 . . . . 82 LEU HD2 . 18755 1 734 . 1 1 81 81 LEU C C 13 178.100 0.000 . 1 . . . . 82 LEU C . 18755 1 735 . 1 1 81 81 LEU CA C 13 57.811 0.005 . 1 . . . . 82 LEU CA . 18755 1 736 . 1 1 81 81 LEU CB C 13 42.416 0.077 . 1 . . . . 82 LEU CB . 18755 1 737 . 1 1 81 81 LEU CG C 13 26.360 0.000 . 1 . . . . 82 LEU CG . 18755 1 738 . 1 1 81 81 LEU CD1 C 13 22.445 0.000 . 1 . . . . 82 LEU CD1 . 18755 1 739 . 1 1 81 81 LEU CD2 C 13 25.990 0.000 . 1 . . . . 82 LEU CD2 . 18755 1 740 . 1 1 81 81 LEU N N 15 118.601 0.002 . 1 . . . . 82 LEU N . 18755 1 741 . 1 1 82 82 GLY H H 1 7.592 0.000 . 1 . . . . 83 GLY H . 18755 1 742 . 1 1 82 82 GLY HA2 H 1 4.069 0.095 . 1 . . . . 83 GLY HA2 . 18755 1 743 . 1 1 82 82 GLY C C 13 176.900 0.000 . 1 . . . . 83 GLY C . 18755 1 744 . 1 1 82 82 GLY CA C 13 47.554 0.047 . 1 . . . . 83 GLY CA . 18755 1 745 . 1 1 82 82 GLY N N 15 105.800 0.000 . 1 . . . . 83 GLY N . 18755 1 746 . 1 1 83 83 ASP H H 1 7.366 0.000 . 1 . . . . 84 ASP H . 18755 1 747 . 1 1 83 83 ASP HA H 1 4.317 0.081 . 1 . . . . 84 ASP HA . 18755 1 748 . 1 1 83 83 ASP HB2 H 1 2.846 0.085 . 2 . . . . 84 ASP HB2 . 18755 1 749 . 1 1 83 83 ASP HB3 H 1 2.600 0.087 . 2 . . . . 84 ASP HB3 . 18755 1 750 . 1 1 83 83 ASP C C 13 178.600 0.000 . 1 . . . . 84 ASP C . 18755 1 751 . 1 1 83 83 ASP CA C 13 56.580 0.005 . 1 . . . . 84 ASP CA . 18755 1 752 . 1 1 83 83 ASP CB C 13 39.895 0.045 . 1 . . . . 84 ASP CB . 18755 1 753 . 1 1 83 83 ASP N N 15 123.089 0.017 . 1 . . . . 84 ASP N . 18755 1 754 . 1 1 84 84 LEU H H 1 7.981 0.001 . 1 . . . . 85 LEU H . 18755 1 755 . 1 1 84 84 LEU HA H 1 4.011 0.067 . 1 . . . . 85 LEU HA . 18755 1 756 . 1 1 84 84 LEU HB2 H 1 1.541 0.090 . 2 . . . . 85 LEU HB2 . 18755 1 757 . 1 1 84 84 LEU HB3 H 1 1.365 0.080 . 2 . . . . 85 LEU HB3 . 18755 1 758 . 1 1 84 84 LEU HG H 1 1.610 0.080 . 1 . . . . 85 LEU HG . 18755 1 759 . 1 1 84 84 LEU HD11 H 1 0.541 0.100 . 1 . . . . 85 LEU HD1 . 18755 1 760 . 1 1 84 84 LEU HD12 H 1 0.541 0.100 . 1 . . . . 85 LEU HD1 . 18755 1 761 . 1 1 84 84 LEU HD13 H 1 0.541 0.100 . 1 . . . . 85 LEU HD1 . 18755 1 762 . 1 1 84 84 LEU HD21 H 1 0.603 0.092 . 1 . . . . 85 LEU HD2 . 18755 1 763 . 1 1 84 84 LEU HD22 H 1 0.603 0.092 . 1 . . . . 85 LEU HD2 . 18755 1 764 . 1 1 84 84 LEU HD23 H 1 0.603 0.092 . 1 . . . . 85 LEU HD2 . 18755 1 765 . 1 1 84 84 LEU C C 13 178.900 0.000 . 1 . . . . 85 LEU C . 18755 1 766 . 1 1 84 84 LEU CA C 13 56.984 0.097 . 1 . . . . 85 LEU CA . 18755 1 767 . 1 1 84 84 LEU CB C 13 41.221 0.027 . 1 . . . . 85 LEU CB . 18755 1 768 . 1 1 84 84 LEU CG C 13 25.989 0.000 . 1 . . . . 85 LEU CG . 18755 1 769 . 1 1 84 84 LEU CD1 C 13 26.140 0.000 . 1 . . . . 85 LEU CD1 . 18755 1 770 . 1 1 84 84 LEU CD2 C 13 23.959 0.007 . 1 . . . . 85 LEU CD2 . 18755 1 771 . 1 1 84 84 LEU N N 15 118.800 0.000 . 1 . . . . 85 LEU N . 18755 1 772 . 1 1 85 85 PHE H H 1 8.531 0.002 . 1 . . . . 86 PHE H . 18755 1 773 . 1 1 85 85 PHE HA H 1 4.438 0.083 . 1 . . . . 86 PHE HA . 18755 1 774 . 1 1 85 85 PHE HB2 H 1 3.127 0.091 . 2 . . . . 86 PHE HB2 . 18755 1 775 . 1 1 85 85 PHE HB3 H 1 3.786 0.086 . 2 . . . . 86 PHE HB3 . 18755 1 776 . 1 1 85 85 PHE C C 13 176.400 0.000 . 1 . . . . 86 PHE C . 18755 1 777 . 1 1 85 85 PHE CA C 13 55.833 0.074 . 1 . . . . 86 PHE CA . 18755 1 778 . 1 1 85 85 PHE CB C 13 37.328 0.089 . 1 . . . . 86 PHE CB . 18755 1 779 . 1 1 85 85 PHE N N 15 117.812 0.019 . 1 . . . . 86 PHE N . 18755 1 780 . 1 1 86 86 GLY H H 1 8.150 0.000 . 1 . . . . 87 GLY H . 18755 1 781 . 1 1 86 86 GLY HA2 H 1 3.916 0.084 . 1 . . . . 87 GLY HA2 . 18755 1 782 . 1 1 86 86 GLY C C 13 173.800 0.000 . 1 . . . . 87 GLY C . 18755 1 783 . 1 1 86 86 GLY CA C 13 45.887 0.094 . 1 . . . . 87 GLY CA . 18755 1 784 . 1 1 86 86 GLY N N 15 107.899 0.001 . 1 . . . . 87 GLY N . 18755 1 785 . 1 1 87 87 VAL H H 1 7.073 0.001 . 1 . . . . 88 VAL H . 18755 1 786 . 1 1 87 87 VAL HA H 1 4.927 0.075 . 1 . . . . 88 VAL HA . 18755 1 787 . 1 1 87 87 VAL HB H 1 2.363 0.082 . 1 . . . . 88 VAL HB . 18755 1 788 . 1 1 87 87 VAL HG11 H 1 0.745 0.092 . 1 . . . . 88 VAL HG11 . 18755 1 789 . 1 1 87 87 VAL HG12 H 1 0.745 0.092 . 1 . . . . 88 VAL HG11 . 18755 1 790 . 1 1 87 87 VAL HG13 H 1 0.745 0.092 . 1 . . . . 88 VAL HG11 . 18755 1 791 . 1 1 87 87 VAL HG21 H 1 0.991 0.092 . 1 . . . . 88 VAL HG2 . 18755 1 792 . 1 1 87 87 VAL HG22 H 1 0.991 0.092 . 1 . . . . 88 VAL HG2 . 18755 1 793 . 1 1 87 87 VAL HG23 H 1 0.991 0.092 . 1 . . . . 88 VAL HG2 . 18755 1 794 . 1 1 87 87 VAL C C 13 174.100 0.000 . 1 . . . . 88 VAL C . 18755 1 795 . 1 1 87 87 VAL CA C 13 56.703 0.030 . 1 . . . . 88 VAL CA . 18755 1 796 . 1 1 87 87 VAL CB C 13 34.799 0.035 . 1 . . . . 88 VAL CB . 18755 1 797 . 1 1 87 87 VAL CG1 C 13 18.909 0.000 . 1 . . . . 88 VAL CG1 . 18755 1 798 . 1 1 87 87 VAL CG2 C 13 22.471 0.000 . 1 . . . . 88 VAL CG2 . 18755 1 799 . 1 1 87 87 VAL N N 15 108.596 0.009 . 1 . . . . 88 VAL N . 18755 1 800 . 1 1 88 88 PRO HA H 1 4.342 0.000 . 1 . . . . 89 PRO HA . 18755 1 801 . 1 1 88 88 PRO HB2 H 1 1.988 0.000 . 2 . . . . 89 PRO HB2 . 18755 1 802 . 1 1 88 88 PRO HB3 H 1 2.188 0.000 . 2 . . . . 89 PRO HB3 . 18755 1 803 . 1 1 88 88 PRO CA C 13 62.880 0.000 . 1 . . . . 89 PRO CA . 18755 1 804 . 1 1 88 88 PRO CB C 13 31.620 0.000 . 1 . . . . 89 PRO CB . 18755 1 805 . 1 1 89 89 SER H H 1 7.115 0.001 . 1 . . . . 90 SER H . 18755 1 806 . 1 1 89 89 SER HA H 1 5.398 0.083 . 1 . . . . 90 SER HA . 18755 1 807 . 1 1 89 89 SER HB2 H 1 3.445 0.090 . 2 . . . . 90 SER HB2 . 18755 1 808 . 1 1 89 89 SER HB3 H 1 3.984 0.092 . 2 . . . . 90 SER HB3 . 18755 1 809 . 1 1 89 89 SER C C 13 172.300 0.000 . 1 . . . . 90 SER C . 18755 1 810 . 1 1 89 89 SER CA C 13 56.470 0.015 . 1 . . . . 90 SER CA . 18755 1 811 . 1 1 89 89 SER CB C 13 64.481 0.121 . 1 . . . . 90 SER CB . 18755 1 812 . 1 1 89 89 SER N N 15 110.799 0.001 . 1 . . . . 90 SER N . 18755 1 813 . 1 1 90 90 PHE H H 1 8.008 0.002 . 1 . . . . 91 PHE H . 18755 1 814 . 1 1 90 90 PHE HA H 1 4.797 0.080 . 1 . . . . 91 PHE HA . 18755 1 815 . 1 1 90 90 PHE HB2 H 1 3.114 0.100 . 2 . . . . 91 PHE HB2 . 18755 1 816 . 1 1 90 90 PHE HB3 H 1 3.212 0.099 . 2 . . . . 91 PHE HB3 . 18755 1 817 . 1 1 90 90 PHE C C 13 171.600 0.000 . 1 . . . . 91 PHE C . 18755 1 818 . 1 1 90 90 PHE CA C 13 56.549 0.000 . 1 . . . . 91 PHE CA . 18755 1 819 . 1 1 90 90 PHE CB C 13 39.765 0.014 . 1 . . . . 91 PHE CB . 18755 1 820 . 1 1 90 90 PHE N N 15 112.909 0.015 . 1 . . . . 91 PHE N . 18755 1 821 . 1 1 91 91 SER H H 1 8.708 0.002 . 1 . . . . 92 SER H . 18755 1 822 . 1 1 91 91 SER HA H 1 5.220 0.086 . 1 . . . . 92 SER HA . 18755 1 823 . 1 1 91 91 SER HB2 H 1 3.786 0.089 . 2 . . . . 92 SER HB2 . 18755 1 824 . 1 1 91 91 SER HB3 H 1 3.926 0.123 . 2 . . . . 92 SER HB3 . 18755 1 825 . 1 1 91 91 SER C C 13 177.900 0.000 . 1 . . . . 92 SER C . 18755 1 826 . 1 1 91 91 SER CA C 13 55.256 0.082 . 1 . . . . 92 SER CA . 18755 1 827 . 1 1 91 91 SER CB C 13 63.592 0.062 . 1 . . . . 92 SER CB . 18755 1 828 . 1 1 91 91 SER N N 15 113.293 0.015 . 1 . . . . 92 SER N . 18755 1 829 . 1 1 92 92 VAL H H 1 8.879 0.028 . 1 . . . . 93 VAL H . 18755 1 830 . 1 1 92 92 VAL HA H 1 4.333 0.073 . 1 . . . . 93 VAL HA . 18755 1 831 . 1 1 92 92 VAL HB H 1 2.509 0.098 . 1 . . . . 93 VAL HB . 18755 1 832 . 1 1 92 92 VAL HG11 H 1 1.030 0.095 . 1 . . . . 93 VAL HG11 . 18755 1 833 . 1 1 92 92 VAL HG12 H 1 1.030 0.095 . 1 . . . . 93 VAL HG11 . 18755 1 834 . 1 1 92 92 VAL HG13 H 1 1.030 0.095 . 1 . . . . 93 VAL HG11 . 18755 1 835 . 1 1 92 92 VAL HG21 H 1 0.673 0.089 . 1 . . . . 93 VAL HG2 . 18755 1 836 . 1 1 92 92 VAL HG22 H 1 0.673 0.089 . 1 . . . . 93 VAL HG2 . 18755 1 837 . 1 1 92 92 VAL HG23 H 1 0.673 0.089 . 1 . . . . 93 VAL HG2 . 18755 1 838 . 1 1 92 92 VAL C C 13 173.760 0.000 . 1 . . . . 93 VAL C . 18755 1 839 . 1 1 92 92 VAL CA C 13 63.973 0.117 . 1 . . . . 93 VAL CA . 18755 1 840 . 1 1 92 92 VAL CB C 13 31.402 0.153 . 1 . . . . 93 VAL CB . 18755 1 841 . 1 1 92 92 VAL CG1 C 13 18.833 0.000 . 1 . . . . 93 VAL CG1 . 18755 1 842 . 1 1 92 92 VAL CG2 C 13 22.481 0.000 . 1 . . . . 93 VAL CG2 . 18755 1 843 . 1 1 92 92 VAL N N 15 121.309 0.022 . 1 . . . . 93 VAL N . 18755 1 844 . 1 1 93 93 LYS H H 1 7.836 0.006 . 1 . . . . 94 LYS H . 18755 1 845 . 1 1 93 93 LYS HA H 1 4.415 0.080 . 1 . . . . 94 LYS HA . 18755 1 846 . 1 1 93 93 LYS HB2 H 1 1.882 0.100 . 2 . . . . 94 LYS HB2 . 18755 1 847 . 1 1 93 93 LYS HB3 H 1 1.481 0.065 . 2 . . . . 94 LYS HB3 . 18755 1 848 . 1 1 93 93 LYS HG2 H 1 1.299 0.084 . 2 . . . . 94 LYS HG2 . 18755 1 849 . 1 1 93 93 LYS HG3 H 1 1.407 0.088 . 2 . . . . 94 LYS HG3 . 18755 1 850 . 1 1 93 93 LYS HD2 H 1 2.416 0.085 . 2 . . . . 94 LYS HD2 . 18755 1 851 . 1 1 93 93 LYS HD3 H 1 2.569 0.109 . 2 . . . . 94 LYS HD3 . 18755 1 852 . 1 1 93 93 LYS HE2 H 1 2.991 0.000 . 2 . . . . 94 LYS HE2 . 18755 1 853 . 1 1 93 93 LYS HE3 H 1 3.150 0.088 . 2 . . . . 94 LYS HE3 . 18755 1 854 . 1 1 93 93 LYS C C 13 177.300 0.000 . 1 . . . . 94 LYS C . 18755 1 855 . 1 1 93 93 LYS CA C 13 55.036 0.007 . 1 . . . . 94 LYS CA . 18755 1 856 . 1 1 93 93 LYS CB C 13 32.231 0.120 . 1 . . . . 94 LYS CB . 18755 1 857 . 1 1 93 93 LYS CG C 13 27.598 0.009 . 1 . . . . 94 LYS CG . 18755 1 858 . 1 1 93 93 LYS CD C 13 30.968 0.000 . 1 . . . . 94 LYS CD . 18755 1 859 . 1 1 93 93 LYS CE C 13 43.008 0.005 . 1 . . . . 94 LYS CE . 18755 1 860 . 1 1 93 93 LYS N N 15 113.118 0.020 . 1 . . . . 94 LYS N . 18755 1 861 . 1 1 94 94 GLU H H 1 6.901 0.000 . 1 . . . . 95 GLU H . 18755 1 862 . 1 1 94 94 GLU HA H 1 4.521 0.078 . 1 . . . . 95 GLU HA . 18755 1 863 . 1 1 94 94 GLU HB2 H 1 2.069 0.000 . 2 . . . . 95 GLU HB2 . 18755 1 864 . 1 1 94 94 GLU HB3 H 1 2.252 0.077 . 2 . . . . 95 GLU HB3 . 18755 1 865 . 1 1 94 94 GLU C C 13 176.100 0.000 . 1 . . . . 95 GLU C . 18755 1 866 . 1 1 94 94 GLU CA C 13 54.586 0.012 . 1 . . . . 95 GLU CA . 18755 1 867 . 1 1 94 94 GLU CB C 13 27.942 0.023 . 1 . . . . 95 GLU CB . 18755 1 868 . 1 1 94 94 GLU N N 15 119.700 0.000 . 1 . . . . 95 GLU N . 18755 1 869 . 1 1 95 95 HIS H H 1 7.568 0.006 . 1 . . . . 96 HIS H . 18755 1 870 . 1 1 95 95 HIS HA H 1 4.386 0.080 . 1 . . . . 96 HIS HA . 18755 1 871 . 1 1 95 95 HIS HB2 H 1 2.861 0.100 . 2 . . . . 96 HIS HB2 . 18755 1 872 . 1 1 95 95 HIS HB3 H 1 2.653 0.100 . 2 . . . . 96 HIS HB3 . 18755 1 873 . 1 1 95 95 HIS HD2 H 1 6.432 0.014 . 1 . . . . 96 HIS HD2 . 18755 1 874 . 1 1 95 95 HIS C C 13 177.300 0.000 . 1 . . . . 96 HIS C . 18755 1 875 . 1 1 95 95 HIS CA C 13 59.278 1.751 . 1 . . . . 96 HIS CA . 18755 1 876 . 1 1 95 95 HIS CB C 13 30.965 0.069 . 1 . . . . 96 HIS CB . 18755 1 877 . 1 1 95 95 HIS N N 15 121.512 0.019 . 1 . . . . 96 HIS N . 18755 1 878 . 1 1 96 96 ARG H H 1 9.016 0.002 . 1 . . . . 97 ARG H . 18755 1 879 . 1 1 96 96 ARG HA H 1 3.942 0.091 . 1 . . . . 97 ARG HA . 18755 1 880 . 1 1 96 96 ARG HB2 H 1 1.803 0.000 . 1 . . . . 97 ARG HB2 . 18755 1 881 . 1 1 96 96 ARG HB3 H 1 1.803 0.000 . 1 . . . . 97 ARG HB3 . 18755 1 882 . 1 1 96 96 ARG C C 13 177.800 0.000 . 1 . . . . 97 ARG C . 18755 1 883 . 1 1 96 96 ARG CA C 13 57.432 0.083 . 1 . . . . 97 ARG CA . 18755 1 884 . 1 1 96 96 ARG CB C 13 25.850 0.000 . 1 . . . . 97 ARG CB . 18755 1 885 . 1 1 96 96 ARG N N 15 120.300 0.000 . 1 . . . . 97 ARG N . 18755 1 886 . 1 1 97 97 LYS H H 1 7.741 0.000 . 1 . . . . 98 LYS H . 18755 1 887 . 1 1 97 97 LYS HB2 H 1 1.866 0.000 . 1 . . . . 98 LYS HB2 . 18755 1 888 . 1 1 97 97 LYS HB3 H 1 1.866 0.000 . 1 . . . . 98 LYS HB3 . 18755 1 889 . 1 1 97 97 LYS C C 13 178.500 0.000 . 1 . . . . 98 LYS C . 18755 1 890 . 1 1 97 97 LYS CA C 13 60.070 0.000 . 1 . . . . 98 LYS CA . 18755 1 891 . 1 1 97 97 LYS CB C 13 31.820 0.000 . 1 . . . . 98 LYS CB . 18755 1 892 . 1 1 97 97 LYS N N 15 120.600 0.001 . 1 . . . . 98 LYS N . 18755 1 893 . 1 1 98 98 ILE H H 1 7.585 0.002 . 1 . . . . 99 ILE H . 18755 1 894 . 1 1 98 98 ILE HA H 1 3.052 0.083 . 1 . . . . 99 ILE HA . 18755 1 895 . 1 1 98 98 ILE HB H 1 1.944 0.092 . 1 . . . . 99 ILE HB . 18755 1 896 . 1 1 98 98 ILE HG21 H 1 0.594 0.093 . 1 . . . . 99 ILE HG2 . 18755 1 897 . 1 1 98 98 ILE HG22 H 1 0.594 0.093 . 1 . . . . 99 ILE HG2 . 18755 1 898 . 1 1 98 98 ILE HG23 H 1 0.594 0.093 . 1 . . . . 99 ILE HG2 . 18755 1 899 . 1 1 98 98 ILE HD11 H 1 1.185 0.081 . 1 . . . . 99 ILE HD1 . 18755 1 900 . 1 1 98 98 ILE HD12 H 1 1.185 0.081 . 1 . . . . 99 ILE HD1 . 18755 1 901 . 1 1 98 98 ILE HD13 H 1 1.185 0.081 . 1 . . . . 99 ILE HD1 . 18755 1 902 . 1 1 98 98 ILE C C 13 177.000 0.000 . 1 . . . . 99 ILE C . 18755 1 903 . 1 1 98 98 ILE CA C 13 65.864 0.052 . 1 . . . . 99 ILE CA . 18755 1 904 . 1 1 98 98 ILE CB C 13 37.684 0.015 . 1 . . . . 99 ILE CB . 18755 1 905 . 1 1 98 98 ILE CG2 C 13 15.858 1.594 . 1 . . . . 99 ILE CG2 . 18755 1 906 . 1 1 98 98 ILE N N 15 119.394 0.015 . 1 . . . . 99 ILE N . 18755 1 907 . 1 1 99 99 TYR H H 1 8.430 0.001 . 1 . . . . 100 TYR H . 18755 1 908 . 1 1 99 99 TYR HA H 1 3.228 0.080 . 1 . . . . 100 TYR HA . 18755 1 909 . 1 1 99 99 TYR HB2 H 1 2.625 0.088 . 2 . . . . 100 TYR HB2 . 18755 1 910 . 1 1 99 99 TYR HB3 H 1 3.131 0.094 . 2 . . . . 100 TYR HB3 . 18755 1 911 . 1 1 99 99 TYR HE1 H 1 7.062 0.000 . 1 . . . . 100 TYR HE1 . 18755 1 912 . 1 1 99 99 TYR C C 13 176.500 0.000 . 1 . . . . 100 TYR C . 18755 1 913 . 1 1 99 99 TYR CA C 13 63.706 0.002 . 1 . . . . 100 TYR CA . 18755 1 914 . 1 1 99 99 TYR CB C 13 37.142 0.080 . 1 . . . . 100 TYR CB . 18755 1 915 . 1 1 99 99 TYR N N 15 121.894 0.014 . 1 . . . . 100 TYR N . 18755 1 916 . 1 1 100 100 THR H H 1 8.232 0.001 . 1 . . . . 101 THR H . 18755 1 917 . 1 1 100 100 THR HA H 1 3.847 0.088 . 1 . . . . 101 THR HA . 18755 1 918 . 1 1 100 100 THR HB H 1 4.282 0.081 . 1 . . . . 101 THR HB . 18755 1 919 . 1 1 100 100 THR HG21 H 1 1.146 0.088 . 1 . . . . 101 THR HG2 . 18755 1 920 . 1 1 100 100 THR HG22 H 1 1.146 0.088 . 1 . . . . 101 THR HG2 . 18755 1 921 . 1 1 100 100 THR HG23 H 1 1.146 0.088 . 1 . . . . 101 THR HG2 . 18755 1 922 . 1 1 100 100 THR C C 13 176.100 0.000 . 1 . . . . 101 THR C . 18755 1 923 . 1 1 100 100 THR CA C 13 67.003 0.045 . 1 . . . . 101 THR CA . 18755 1 924 . 1 1 100 100 THR CB C 13 68.496 0.042 . 1 . . . . 101 THR CB . 18755 1 925 . 1 1 100 100 THR CG2 C 13 21.308 0.000 . 1 . . . . 101 THR CG2 . 18755 1 926 . 1 1 100 100 THR N N 15 113.693 0.015 . 1 . . . . 101 THR N . 18755 1 927 . 1 1 101 101 MET H H 1 7.461 0.000 . 1 . . . . 102 MET H . 18755 1 928 . 1 1 101 101 MET C C 13 178.000 0.000 . 1 . . . . 102 MET C . 18755 1 929 . 1 1 101 101 MET CA C 13 59.360 0.000 . 1 . . . . 102 MET CA . 18755 1 930 . 1 1 101 101 MET CB C 13 31.110 0.000 . 1 . . . . 102 MET CB . 18755 1 931 . 1 1 101 101 MET N N 15 119.500 0.000 . 1 . . . . 102 MET N . 18755 1 932 . 1 1 102 102 ILE H H 1 7.824 0.001 . 1 . . . . 103 ILE H . 18755 1 933 . 1 1 102 102 ILE HA H 1 3.190 0.071 . 1 . . . . 103 ILE HA . 18755 1 934 . 1 1 102 102 ILE HB H 1 1.258 0.081 . 1 . . . . 103 ILE HB . 18755 1 935 . 1 1 102 102 ILE HG12 H 1 1.530 0.000 . 1 . . . . 103 ILE HG12 . 18755 1 936 . 1 1 102 102 ILE HG21 H 1 0.407 0.087 . 1 . . . . 103 ILE HG2 . 18755 1 937 . 1 1 102 102 ILE HG22 H 1 0.407 0.087 . 1 . . . . 103 ILE HG2 . 18755 1 938 . 1 1 102 102 ILE HG23 H 1 0.407 0.087 . 1 . . . . 103 ILE HG2 . 18755 1 939 . 1 1 102 102 ILE HD11 H 1 0.349 0.092 . 1 . . . . 103 ILE HD1 . 18755 1 940 . 1 1 102 102 ILE HD12 H 1 0.349 0.092 . 1 . . . . 103 ILE HD1 . 18755 1 941 . 1 1 102 102 ILE HD13 H 1 0.349 0.092 . 1 . . . . 103 ILE HD1 . 18755 1 942 . 1 1 102 102 ILE C C 13 178.700 0.000 . 1 . . . . 103 ILE C . 18755 1 943 . 1 1 102 102 ILE CA C 13 66.114 0.051 . 1 . . . . 103 ILE CA . 18755 1 944 . 1 1 102 102 ILE CB C 13 37.384 0.002 . 1 . . . . 103 ILE CB . 18755 1 945 . 1 1 102 102 ILE CG2 C 13 18.629 0.000 . 1 . . . . 103 ILE CG2 . 18755 1 946 . 1 1 102 102 ILE CD1 C 13 17.435 0.000 . 1 . . . . 103 ILE CD1 . 18755 1 947 . 1 1 102 102 ILE N N 15 120.103 0.008 . 1 . . . . 103 ILE N . 18755 1 948 . 1 1 103 103 TYR H H 1 8.694 0.000 . 1 . . . . 104 TYR H . 18755 1 949 . 1 1 103 103 TYR HA H 1 4.102 0.077 . 1 . . . . 104 TYR HA . 18755 1 950 . 1 1 103 103 TYR HB2 H 1 3.050 0.107 . 2 . . . . 104 TYR HB2 . 18755 1 951 . 1 1 103 103 TYR HB3 H 1 3.101 0.109 . 2 . . . . 104 TYR HB3 . 18755 1 952 . 1 1 103 103 TYR C C 13 177.300 0.000 . 1 . . . . 104 TYR C . 18755 1 953 . 1 1 103 103 TYR CA C 13 60.505 0.052 . 1 . . . . 104 TYR CA . 18755 1 954 . 1 1 103 103 TYR CB C 13 37.643 0.000 . 1 . . . . 104 TYR CB . 18755 1 955 . 1 1 103 103 TYR N N 15 119.500 0.000 . 1 . . . . 104 TYR N . 18755 1 956 . 1 1 104 104 ARG H H 1 6.713 0.000 . 1 . . . . 105 ARG H . 18755 1 957 . 1 1 104 104 ARG HA H 1 4.267 0.075 . 1 . . . . 105 ARG HA . 18755 1 958 . 1 1 104 104 ARG HB2 H 1 1.854 0.111 . 2 . . . . 105 ARG HB2 . 18755 1 959 . 1 1 104 104 ARG HB3 H 1 1.808 0.000 . 2 . . . . 105 ARG HB3 . 18755 1 960 . 1 1 104 104 ARG HG2 H 1 1.682 0.083 . 2 . . . . 105 ARG HG2 . 18755 1 961 . 1 1 104 104 ARG HG3 H 1 1.910 0.000 . 2 . . . . 105 ARG HG3 . 18755 1 962 . 1 1 104 104 ARG HD2 H 1 3.208 0.080 . 1 . . . . 105 ARG HD2 . 18755 1 963 . 1 1 104 104 ARG C C 13 176.500 0.000 . 1 . . . . 105 ARG C . 18755 1 964 . 1 1 104 104 ARG CA C 13 58.128 0.041 . 1 . . . . 105 ARG CA . 18755 1 965 . 1 1 104 104 ARG CB C 13 30.266 0.144 . 1 . . . . 105 ARG CB . 18755 1 966 . 1 1 104 104 ARG CG C 13 27.754 0.000 . 1 . . . . 105 ARG CG . 18755 1 967 . 1 1 104 104 ARG CD C 13 43.421 0.000 . 1 . . . . 105 ARG CD . 18755 1 968 . 1 1 104 104 ARG N N 15 114.400 0.000 . 1 . . . . 105 ARG N . 18755 1 969 . 1 1 105 105 ASN H H 1 8.396 0.000 . 1 . . . . 106 ASN H . 18755 1 970 . 1 1 105 105 ASN HA H 1 4.870 0.079 . 1 . . . . 106 ASN HA . 18755 1 971 . 1 1 105 105 ASN HB2 H 1 2.540 0.092 . 2 . . . . 106 ASN HB2 . 18755 1 972 . 1 1 105 105 ASN HB3 H 1 3.038 0.084 . 2 . . . . 106 ASN HB3 . 18755 1 973 . 1 1 105 105 ASN C C 13 171.800 0.000 . 1 . . . . 106 ASN C . 18755 1 974 . 1 1 105 105 ASN CA C 13 53.484 0.003 . 1 . . . . 106 ASN CA . 18755 1 975 . 1 1 105 105 ASN CB C 13 41.946 0.019 . 1 . . . . 106 ASN CB . 18755 1 976 . 1 1 105 105 ASN N N 15 116.011 0.018 . 1 . . . . 106 ASN N . 18755 1 977 . 1 1 106 106 LEU H H 1 7.551 0.002 . 1 . . . . 107 LEU H . 18755 1 978 . 1 1 106 106 LEU HA H 1 4.850 0.099 . 1 . . . . 107 LEU HA . 18755 1 979 . 1 1 106 106 LEU HB2 H 1 1.300 0.084 . 2 . . . . 107 LEU HB2 . 18755 1 980 . 1 1 106 106 LEU HB3 H 1 1.605 0.074 . 2 . . . . 107 LEU HB3 . 18755 1 981 . 1 1 106 106 LEU HG H 1 1.887 0.000 . 1 . . . . 107 LEU HG . 18755 1 982 . 1 1 106 106 LEU HD11 H 1 0.556 0.092 . 1 . . . . 107 LEU HD1 . 18755 1 983 . 1 1 106 106 LEU HD12 H 1 0.556 0.092 . 1 . . . . 107 LEU HD1 . 18755 1 984 . 1 1 106 106 LEU HD13 H 1 0.556 0.092 . 1 . . . . 107 LEU HD1 . 18755 1 985 . 1 1 106 106 LEU HD21 H 1 0.752 0.096 . 1 . . . . 107 LEU HD2 . 18755 1 986 . 1 1 106 106 LEU HD22 H 1 0.752 0.096 . 1 . . . . 107 LEU HD2 . 18755 1 987 . 1 1 106 106 LEU HD23 H 1 0.752 0.096 . 1 . . . . 107 LEU HD2 . 18755 1 988 . 1 1 106 106 LEU C C 13 173.500 0.000 . 1 . . . . 107 LEU C . 18755 1 989 . 1 1 106 106 LEU CA C 13 54.230 0.050 . 1 . . . . 107 LEU CA . 18755 1 990 . 1 1 106 106 LEU CB C 13 45.490 0.017 . 1 . . . . 107 LEU CB . 18755 1 991 . 1 1 106 106 LEU CD1 C 13 27.227 0.000 . 1 . . . . 107 LEU CD1 . 18755 1 992 . 1 1 106 106 LEU CD2 C 13 24.052 0.000 . 1 . . . . 107 LEU CD2 . 18755 1 993 . 1 1 106 106 LEU N N 15 115.594 0.009 . 1 . . . . 107 LEU N . 18755 1 994 . 1 1 107 107 VAL H H 1 7.906 0.000 . 1 . . . . 108 VAL H . 18755 1 995 . 1 1 107 107 VAL HA H 1 4.350 0.081 . 1 . . . . 108 VAL HA . 18755 1 996 . 1 1 107 107 VAL HB H 1 1.950 0.079 . 1 . . . . 108 VAL HB . 18755 1 997 . 1 1 107 107 VAL HG21 H 1 0.882 0.086 . 1 . . . . 108 VAL HG2 . 18755 1 998 . 1 1 107 107 VAL HG22 H 1 0.882 0.086 . 1 . . . . 108 VAL HG2 . 18755 1 999 . 1 1 107 107 VAL HG23 H 1 0.882 0.086 . 1 . . . . 108 VAL HG2 . 18755 1 1000 . 1 1 107 107 VAL C C 13 175.100 0.000 . 1 . . . . 108 VAL C . 18755 1 1001 . 1 1 107 107 VAL CA C 13 60.620 0.035 . 1 . . . . 108 VAL CA . 18755 1 1002 . 1 1 107 107 VAL CB C 13 34.322 0.048 . 1 . . . . 108 VAL CB . 18755 1 1003 . 1 1 107 107 VAL CG2 C 13 21.029 0.000 . 1 . . . . 108 VAL CG2 . 18755 1 1004 . 1 1 107 107 VAL N N 15 117.493 0.015 . 1 . . . . 108 VAL N . 18755 1 1005 . 1 1 108 108 VAL H H 1 8.740 0.000 . 1 . . . . 109 VAL H . 18755 1 1006 . 1 1 108 108 VAL HA H 1 4.014 0.081 . 1 . . . . 109 VAL HA . 18755 1 1007 . 1 1 108 108 VAL HB H 1 1.933 0.095 . 1 . . . . 109 VAL HB . 18755 1 1008 . 1 1 108 108 VAL HG11 H 1 0.846 0.000 . 1 . . . . 109 VAL HG11 . 18755 1 1009 . 1 1 108 108 VAL HG12 H 1 0.846 0.000 . 1 . . . . 109 VAL HG11 . 18755 1 1010 . 1 1 108 108 VAL HG13 H 1 0.846 0.000 . 1 . . . . 109 VAL HG11 . 18755 1 1011 . 1 1 108 108 VAL C C 13 176.000 0.000 . 1 . . . . 109 VAL C . 18755 1 1012 . 1 1 108 108 VAL CA C 13 63.319 0.040 . 1 . . . . 109 VAL CA . 18755 1 1013 . 1 1 108 108 VAL CB C 13 31.909 0.013 . 1 . . . . 109 VAL CB . 18755 1 1014 . 1 1 108 108 VAL N N 15 128.100 0.000 . 1 . . . . 109 VAL N . 18755 1 1015 . 1 1 109 109 VAL H H 1 8.283 0.001 . 1 . . . . 110 VAL H . 18755 1 1016 . 1 1 109 109 VAL HA H 1 3.785 0.000 . 1 . . . . 110 VAL HA . 18755 1 1017 . 1 1 109 109 VAL HB H 1 1.773 0.000 . 1 . . . . 110 VAL HB . 18755 1 1018 . 1 1 109 109 VAL C C 13 175.300 0.000 . 1 . . . . 110 VAL C . 18755 1 1019 . 1 1 109 109 VAL CB C 13 31.890 0.000 . 1 . . . . 110 VAL CB . 18755 1 1020 . 1 1 109 109 VAL N N 15 127.704 0.004 . 1 . . . . 110 VAL N . 18755 1 1021 . 1 1 110 110 ASN H H 1 8.488 0.001 . 1 . . . . 111 ASN H . 18755 1 1022 . 1 1 110 110 ASN HA H 1 4.662 0.087 . 1 . . . . 111 ASN HA . 18755 1 1023 . 1 1 110 110 ASN HB2 H 1 2.792 0.094 . 2 . . . . 111 ASN HB2 . 18755 1 1024 . 1 1 110 110 ASN HB3 H 1 2.711 0.093 . 2 . . . . 111 ASN HB3 . 18755 1 1025 . 1 1 110 110 ASN C C 13 174.728 0.000 . 1 . . . . 111 ASN C . 18755 1 1026 . 1 1 110 110 ASN CA C 13 52.818 0.071 . 1 . . . . 111 ASN CA . 18755 1 1027 . 1 1 110 110 ASN CB C 13 38.664 0.052 . 1 . . . . 111 ASN CB . 18755 1 1028 . 1 1 110 110 ASN N N 15 122.500 0.000 . 1 . . . . 111 ASN N . 18755 1 1029 . 1 1 111 111 GLN H H 1 8.366 0.002 . 1 . . . . 112 GLN H . 18755 1 1030 . 1 1 111 111 GLN HA H 1 4.221 0.071 . 1 . . . . 112 GLN HA . 18755 1 1031 . 1 1 111 111 GLN HB2 H 1 1.866 0.108 . 2 . . . . 112 GLN HB2 . 18755 1 1032 . 1 1 111 111 GLN HB3 H 1 2.038 0.101 . 2 . . . . 112 GLN HB3 . 18755 1 1033 . 1 1 111 111 GLN HG2 H 1 2.194 0.093 . 2 . . . . 112 GLN HG2 . 18755 1 1034 . 1 1 111 111 GLN HG3 H 1 2.235 0.000 . 2 . . . . 112 GLN HG3 . 18755 1 1035 . 1 1 111 111 GLN C C 13 175.600 0.000 . 1 . . . . 112 GLN C . 18755 1 1036 . 1 1 111 111 GLN CA C 13 55.958 0.001 . 1 . . . . 112 GLN CA . 18755 1 1037 . 1 1 111 111 GLN CB C 13 29.975 0.398 . 1 . . . . 112 GLN CB . 18755 1 1038 . 1 1 111 111 GLN CG C 13 35.954 0.000 . 1 . . . . 112 GLN CG . 18755 1 1039 . 1 1 111 111 GLN N N 15 121.700 0.000 . 1 . . . . 112 GLN N . 18755 1 1040 . 1 1 112 112 GLN H H 1 8.331 0.000 . 1 . . . . 113 GLN H . 18755 1 1041 . 1 1 112 112 GLN C C 13 176.200 0.000 . 1 . . . . 113 GLN C . 18755 1 1042 . 1 1 112 112 GLN CA C 13 56.500 0.000 . 1 . . . . 113 GLN CA . 18755 1 1043 . 1 1 112 112 GLN CB C 13 30.030 0.000 . 1 . . . . 113 GLN CB . 18755 1 1044 . 1 1 112 112 GLN N N 15 122.200 0.000 . 1 . . . . 113 GLN N . 18755 1 1045 . 1 1 114 114 SER H H 1 8.302 0.005 . 1 . . . . 115 SER H . 18755 1 1046 . 1 1 114 114 SER HA H 1 4.428 0.084 . 1 . . . . 115 SER HA . 18755 1 1047 . 1 1 114 114 SER HB2 H 1 3.813 0.098 . 1 . . . . 115 SER HB2 . 18755 1 1048 . 1 1 114 114 SER C C 13 174.412 0.000 . 1 . . . . 115 SER C . 18755 1 1049 . 1 1 114 114 SER CA C 13 57.837 0.031 . 1 . . . . 115 SER CA . 18755 1 1050 . 1 1 114 114 SER CB C 13 63.574 0.127 . 1 . . . . 115 SER CB . 18755 1 1051 . 1 1 114 114 SER N N 15 116.889 0.018 . 1 . . . . 115 SER N . 18755 1 1052 . 1 1 115 115 SER H H 1 8.350 0.003 . 1 . . . . 116 SER H . 18755 1 1053 . 1 1 115 115 SER HA H 1 4.489 0.122 . 1 . . . . 116 SER HA . 18755 1 1054 . 1 1 115 115 SER C C 13 174.100 0.000 . 1 . . . . 116 SER C . 18755 1 1055 . 1 1 115 115 SER CA C 13 58.062 0.017 . 1 . . . . 116 SER CA . 18755 1 1056 . 1 1 115 115 SER CB C 13 63.460 0.000 . 1 . . . . 116 SER CB . 18755 1 1057 . 1 1 115 115 SER N N 15 118.000 0.000 . 1 . . . . 116 SER N . 18755 1 1058 . 1 1 116 116 ASP H H 1 8.274 0.001 . 1 . . . . 117 ASP H . 18755 1 1059 . 1 1 116 116 ASP HA H 1 4.551 0.000 . 1 . . . . 117 ASP HA . 18755 1 1060 . 1 1 116 116 ASP HB2 H 1 2.569 0.000 . 1 . . . . 117 ASP HB2 . 18755 1 1061 . 1 1 116 116 ASP HB3 H 1 2.569 0.000 . 1 . . . . 117 ASP HB3 . 18755 1 1062 . 1 1 116 116 ASP C C 13 176.200 0.000 . 1 . . . . 117 ASP C . 18755 1 1063 . 1 1 116 116 ASP CA C 13 54.140 0.000 . 1 . . . . 117 ASP CA . 18755 1 1064 . 1 1 116 116 ASP CB C 13 40.980 0.000 . 1 . . . . 117 ASP CB . 18755 1 1065 . 1 1 116 116 ASP N N 15 122.400 0.001 . 1 . . . . 117 ASP N . 18755 1 1066 . 1 1 117 117 SER H H 1 8.210 0.000 . 1 . . . . 118 SER H . 18755 1 1067 . 1 1 117 117 SER HA H 1 4.296 0.000 . 1 . . . . 118 SER HA . 18755 1 1068 . 1 1 117 117 SER HB2 H 1 3.776 0.000 . 1 . . . . 118 SER HB2 . 18755 1 1069 . 1 1 117 117 SER HB3 H 1 3.776 0.000 . 1 . . . . 118 SER HB3 . 18755 1 1070 . 1 1 117 117 SER C C 13 175.000 0.000 . 1 . . . . 118 SER C . 18755 1 1071 . 1 1 117 117 SER CA C 13 58.660 0.000 . 1 . . . . 118 SER CA . 18755 1 1072 . 1 1 117 117 SER CB C 13 63.550 0.000 . 1 . . . . 118 SER CB . 18755 1 1073 . 1 1 117 117 SER N N 15 116.593 0.015 . 1 . . . . 118 SER N . 18755 1 1074 . 1 1 118 118 GLY H H 1 8.376 0.000 . 1 . . . . 119 GLY H . 18755 1 1075 . 1 1 118 118 GLY HA2 H 1 4.098 0.210 . 1 . . . . 119 GLY HA2 . 18755 1 1076 . 1 1 118 118 GLY HA3 H 1 4.098 0.210 . 1 . . . . 119 GLY HA3 . 18755 1 1077 . 1 1 118 118 GLY C C 13 174.100 0.000 . 1 . . . . 119 GLY C . 18755 1 1078 . 1 1 118 118 GLY CA C 13 45.180 0.000 . 1 . . . . 119 GLY CA . 18755 1 1079 . 1 1 118 118 GLY N N 15 110.896 0.009 . 1 . . . . 119 GLY N . 18755 1 1080 . 1 1 119 119 THR H H 1 7.932 0.000 . 1 . . . . 120 THR H . 18755 1 1081 . 1 1 119 119 THR HA H 1 4.255 0.000 . 1 . . . . 120 THR HA . 18755 1 1082 . 1 1 119 119 THR HB H 1 4.107 0.000 . 1 . . . . 120 THR HB . 18755 1 1083 . 1 1 119 119 THR C C 13 174.385 0.000 . 1 . . . . 120 THR C . 18755 1 1084 . 1 1 119 119 THR CA C 13 61.490 0.000 . 1 . . . . 120 THR CA . 18755 1 1085 . 1 1 119 119 THR CB C 13 69.690 0.000 . 1 . . . . 120 THR CB . 18755 1 1086 . 1 1 119 119 THR N N 15 113.503 0.007 . 1 . . . . 120 THR N . 18755 1 1087 . 1 1 120 120 SER H H 1 8.284 0.005 . 1 . . . . 121 SER H . 18755 1 1088 . 1 1 120 120 SER HA H 1 4.397 0.085 . 1 . . . . 121 SER HA . 18755 1 1089 . 1 1 120 120 SER HB2 H 1 3.732 0.000 . 1 . . . . 121 SER HB2 . 18755 1 1090 . 1 1 120 120 SER C C 13 174.120 0.000 . 1 . . . . 121 SER C . 18755 1 1091 . 1 1 120 120 SER CA C 13 57.876 0.043 . 1 . . . . 121 SER CA . 18755 1 1092 . 1 1 120 120 SER CB C 13 63.650 0.000 . 1 . . . . 121 SER CB . 18755 1 1093 . 1 1 120 120 SER N N 15 118.800 0.000 . 1 . . . . 121 SER N . 18755 1 1094 . 1 1 121 121 VAL H H 1 8.131 0.001 . 1 . . . . 122 VAL H . 18755 1 1095 . 1 1 121 121 VAL HA H 1 4.101 0.074 . 1 . . . . 122 VAL HA . 18755 1 1096 . 1 1 121 121 VAL HB H 1 2.032 0.087 . 1 . . . . 122 VAL HB . 18755 1 1097 . 1 1 121 121 VAL HG21 H 1 0.865 0.092 . 1 . . . . 122 VAL HG2 . 18755 1 1098 . 1 1 121 121 VAL HG22 H 1 0.865 0.092 . 1 . . . . 122 VAL HG2 . 18755 1 1099 . 1 1 121 121 VAL HG23 H 1 0.865 0.092 . 1 . . . . 122 VAL HG2 . 18755 1 1100 . 1 1 121 121 VAL C C 13 175.900 0.000 . 1 . . . . 122 VAL C . 18755 1 1101 . 1 1 121 121 VAL CA C 13 61.859 0.034 . 1 . . . . 122 VAL CA . 18755 1 1102 . 1 1 121 121 VAL CB C 13 32.315 0.074 . 1 . . . . 122 VAL CB . 18755 1 1103 . 1 1 121 121 VAL CG2 C 13 19.856 0.000 . 1 . . . . 122 VAL CG2 . 18755 1 1104 . 1 1 121 121 VAL N N 15 121.801 0.001 . 1 . . . . 122 VAL N . 18755 1 1105 . 1 1 122 122 SER H H 1 8.277 0.004 . 1 . . . . 123 SER H . 18755 1 1106 . 1 1 122 122 SER HA H 1 4.331 0.000 . 1 . . . . 123 SER HA . 18755 1 1107 . 1 1 122 122 SER HB2 H 1 3.724 0.000 . 1 . . . . 123 SER HB2 . 18755 1 1108 . 1 1 122 122 SER HB3 H 1 3.724 0.000 . 1 . . . . 123 SER HB3 . 18755 1 1109 . 1 1 122 122 SER C C 13 174.000 0.000 . 1 . . . . 123 SER C . 18755 1 1110 . 1 1 122 122 SER CA C 13 57.780 0.000 . 1 . . . . 123 SER CA . 18755 1 1111 . 1 1 122 122 SER CB C 13 63.720 0.000 . 1 . . . . 123 SER CB . 18755 1 1112 . 1 1 122 122 SER N N 15 119.593 0.010 . 1 . . . . 123 SER N . 18755 1 1113 . 1 1 123 123 GLU H H 1 8.378 0.001 . 1 . . . . 124 GLU H . 18755 1 1114 . 1 1 123 123 GLU HA H 1 4.186 0.000 . 1 . . . . 124 GLU HA . 18755 1 1115 . 1 1 123 123 GLU HB2 H 1 1.776 0.000 . 2 . . . . 124 GLU HB2 . 18755 1 1116 . 1 1 123 123 GLU HB3 H 1 1.954 0.000 . 2 . . . . 124 GLU HB3 . 18755 1 1117 . 1 1 123 123 GLU C C 13 175.060 0.000 . 1 . . . . 124 GLU C . 18755 1 1118 . 1 1 123 123 GLU CA C 13 56.200 0.000 . 1 . . . . 124 GLU CA . 18755 1 1119 . 1 1 123 123 GLU CB C 13 30.270 0.000 . 1 . . . . 124 GLU CB . 18755 1 1120 . 1 1 123 123 GLU N N 15 123.501 0.001 . 1 . . . . 124 GLU N . 18755 1 1121 . 1 1 124 124 ASN H H 1 7.924 0.000 . 1 . . . . 125 ASN H . 18755 1 1122 . 1 1 124 124 ASN HA H 1 4.337 0.000 . 1 . . . . 125 ASN HA . 18755 1 1123 . 1 1 124 124 ASN HB2 H 1 2.571 0.000 . 1 . . . . 125 ASN HB2 . 18755 1 1124 . 1 1 124 124 ASN C C 13 179.200 0.000 . 1 . . . . 125 ASN C . 18755 1 1125 . 1 1 124 124 ASN CA C 13 54.530 0.000 . 1 . . . . 125 ASN CA . 18755 1 1126 . 1 1 124 124 ASN CB C 13 40.270 0.000 . 1 . . . . 125 ASN CB . 18755 1 1127 . 1 1 124 124 ASN N N 15 124.498 0.005 . 1 . . . . 125 ASN N . 18755 1 stop_ save_