data_15120 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15120 _Entry.Title ; SOLUTION STRUCTURE OF MATRIX METALLOPROTEINASE 3 (MMP-3) IN THE PRESENCE OF N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID (NNGH) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-01-30 _Entry.Accession_date 2007-01-30 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ; Three dimensional structure of the catalytic domain of matrix metalloproteinase-3 (MMP3) complexed with the non-peptidic inhibitor N-isobutyl-N-[4-methoxy-phenylsulfonyl]glycyl hydroxamic acid (NNGH) ; _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 Luis Alcaraz . A. . 15120 2 Lucia Banci . . . 15120 3 Ivano Bertini . . . 15120 4 Francesca Cantini . . . 15120 5 Antonio Donaire . . . 15120 6 Leonardo Gonnelli . . . 15120 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 . 'not applicable' 'not applicable' . 15120 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID metalloproteinase . 15120 MMP . 15120 NMR . 15120 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15120 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 336 15120 '15N chemical shifts' 155 15120 '1H chemical shifts' 883 15120 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 3 . . 2010-05-25 2007-01-30 update BMRB 'update entity name' 15120 2 . . 2008-07-02 2007-01-30 update BMRB 'complete entry citation' 15120 1 . . 2007-10-17 2007-01-30 original author 'original release' 15120 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JNP 'BMRB Entry Tracking System' 15120 stop_ save_ ############### # Citations # ############### save_MMP3-NNGH _Citation.Sf_category citations _Citation.Sf_framecode MMP3-NNGH _Citation.Entry_ID 15120 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17710450 _Citation.Full_citation . _Citation.Title 'Matrix metalloproteinase-inhibitor interaction: the solution structure of the catalytic domain of human matrix metalloproteinase-3 with different inhibitors' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Inorg. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 8 _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 1197 _Citation.Page_last 1206 _Citation.Year 2007 _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 Luis Alcaraz . A. . 15120 1 2 Lucia Banci . . . 15120 1 3 Ivano Bertini . . . 15120 1 4 Francesca Cantini . . . 15120 1 5 Antonio Donaire . . . 15120 1 6 Leonardo Gonnelli . . . 15120 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15120 _Assembly.ID 1 _Assembly.Name 'MMP3 complexed with NNGH' _Assembly.BMRB_code . _Assembly.Number_of_components 6 _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 MMP3 1 $entity_1 A . yes native no no . . . 15120 1 2 'ZINC ION, 1' 2 $ZN B . no native no no . . . 15120 1 3 'ZINC ION, 2' 2 $ZN C . no native no no . . . 15120 1 4 'CALCIUM ION, 1' 3 $CA D . no native no no . . . 15120 1 5 'CALCIUM ION, 2' 3 $CA E . no native no no . . . 15120 1 6 NNGH 4 $NGH F . no native no no . . . 15120 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 MMP3 1 HIS 114 114 HE2 . 2 'ZINC ION, 1' 2 ZN 1 1 ZN . . . . . . . . . . 15120 1 2 coordination single . 1 MMP3 1 HIS 118 118 HE2 . 2 'ZINC ION, 1' 2 ZN 1 1 ZN . . . . . . . . . . 15120 1 3 coordination single . 1 MMP3 1 HIS 124 124 HE2 . 2 'ZINC ION, 1' 2 ZN 1 1 ZN . . . . . . . . . . 15120 1 4 coordination single . 6 NNGH 4 NGH 1 1 O2 . 2 'ZINC ION, 1' 2 ZN 1 1 ZN . . . . . . . . . . 15120 1 5 coordination single . 6 NNGH 4 NGH 1 1 O3 . 2 'ZINC ION, 1' 2 ZN 1 1 ZN . . . . . . . . . . 15120 1 6 coordination single . 1 MMP3 1 HIS 64 64 HE2 . 3 'ZINC ION, 2' 2 ZN 1 1 ZN . . . . . . . . . . 15120 1 7 coordination single . 1 MMP3 1 HIS 79 79 HE2 . 3 'ZINC ION, 2' 2 ZN 1 1 ZN . . . . . . . . . . 15120 1 8 coordination single . 1 MMP3 1 HIS 92 92 HE2 . 3 'ZINC ION, 2' 2 ZN 1 1 ZN . . . . . . . . . . 15120 1 9 coordination single . 1 MMP3 1 ASP 66 66 OD1 . 3 'ZINC ION, 2' 2 ZN 1 1 ZN . . . . . . . . . . 15120 1 10 coordination single . 1 MMP3 1 GLY 72 72 O . 4 'CALCIUM ION, 1' 3 CA 1 1 CA . . . . . . . . . . 15120 1 11 coordination single . 1 MMP3 1 GLY 74 74 O . 4 'CALCIUM ION, 1' 3 CA 1 1 CA . . . . . . . . . . 15120 1 12 coordination single . 1 MMP3 1 VAL 76 76 O . 4 'CALCIUM ION, 1' 3 CA 1 1 CA . . . . . . . . . . 15120 1 13 coordination single . 1 MMP3 1 ASP 71 71 OD1 . 4 'CALCIUM ION, 1' 3 CA 1 1 CA . . . . . . . . . . 15120 1 14 coordination single . 1 MMP3 1 ASP 94 94 OD1 . 4 'CALCIUM ION, 1' 3 CA 1 1 CA . . . . . . . . . . 15120 1 15 coordination single . 1 MMP3 1 GLU 97 97 OE2 . 4 'CALCIUM ION, 1' 3 CA 1 1 CA . . . . . . . . . . 15120 1 16 coordination single . 1 MMP3 1 ASP 54 54 OD1 . 5 'CALCIUM ION, 2' 3 CA 1 1 CA . . . . . . . . . . 15120 1 17 coordination single . 1 MMP3 1 GLY 86 86 O . 5 'CALCIUM ION, 2' 3 CA 1 1 CA . . . . . . . . . . 15120 1 18 coordination single . 1 MMP3 1 ASN 88 88 OD1 . 5 'CALCIUM ION, 2' 3 CA 1 1 CA . . . . . . . . . . 15120 1 19 coordination single . 1 MMP3 1 ASP 90 90 OD1 . 5 'CALCIUM ION, 2' 3 CA 1 1 CA . . . . . . . . . . 15120 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 15120 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MMP3 _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 ; GIPKWRKTHLTYRIVNYTPD LPKDAVDSAVEKALKVWEEV TPLTFSRLYEGEADIMISFA VREHGDFYPFDGPGNVLAHA YAPGPGINGDAHFDDDEQWT KDTTGTNLFLVAAHEIGHSL GLFHSANTEALMYPLYHSLT DLTRFRLSQDDINGIQSLYG P ; _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 161 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 18053.283 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15395 . MMP3 . . . . . 100.00 161 99.38 99.38 1.10e-112 . . . . 15120 1 2 no BMRB 15396 . MMP3 . . . . . 100.00 161 99.38 99.38 1.10e-112 . . . . 15120 1 3 no BMRB 4173 . STROMELYSIN-1 . . . . . 100.00 173 100.00 100.00 1.16e-113 . . . . 15120 1 4 no BMRB 4364 . stromelysin . . . . . 98.76 166 99.37 99.37 1.47e-111 . . . . 15120 1 5 no BMRB 4365 . stromelysin . . . . . 98.76 166 99.37 99.37 1.47e-111 . . . . 15120 1 6 no BMRB 4366 . stromelysin . . . . . 98.76 166 99.37 99.37 1.47e-111 . . . . 15120 1 7 no PDB 1B3D . Stromelysin-1 . . . . . 100.00 173 100.00 100.00 1.16e-113 . . . . 15120 1 8 no PDB 1B8Y . "X-Ray Structure Of Human Stromelysin Catalytic Domain Complexed With Non-Peptide Inhibitors: Implications For Inhibitor Selecti" . . . . . 100.00 167 100.00 100.00 8.85e-114 . . . . 15120 1 9 no PDB 1BIW . "Design And Synthesis Of Conformationally-Constrained Mmp Inhibitors" . . . . . 100.00 173 100.00 100.00 1.16e-113 . . . . 15120 1 10 no PDB 1BM6 . "Solution Structure Of The Catalytic Domain Of Human Stromelysin-1 Complexed To A Potent Non-Peptidic Inhibitor, Nmr, 20 Structu" . . . . . 100.00 173 100.00 100.00 1.16e-113 . . . . 15120 1 11 no PDB 1BQO . "Discovery Of Potent, Achiral Matrix Metalloproteinase Inhibitors" . . . . . 100.00 173 100.00 100.00 1.16e-113 . . . . 15120 1 12 no PDB 1C3I . "Human Stromelysin-1 Catalytic Domain Complexed With Ro-26-2812" . . . . . 100.00 173 100.00 100.00 1.16e-113 . . . . 15120 1 13 no PDB 1C8T . "Human Stromelysin-1 (E202q) Catalytic Domain Complexed With Ro-26-2812" . . . . . 100.00 167 99.38 100.00 3.08e-113 . . . . 15120 1 14 no PDB 1CAQ . "X-Ray Structure Of Human Stromelysin Catalytic Domain Complexes With Non-Peptide Inhibitors: Implication For Inhibitor Selectiv" . . . . . 100.00 168 100.00 100.00 1.09e-113 . . . . 15120 1 15 no PDB 1CIZ . "X-ray Structure Of Human Stromelysin Catalytic Domain Complexes With Non-peptide Inhibitors: Implication For Inhibitor Selectiv" . . . . . 100.00 168 100.00 100.00 1.09e-113 . . . . 15120 1 16 no PDB 1CQR . "Crystal Structure Of The Stromelysin Catalytic Domain At 2.0 A Resolution" . . . . . 100.00 173 100.00 100.00 1.16e-113 . . . . 15120 1 17 no PDB 1D5J . "Crystal Structure Of Mmp3 Complexed With A Thiazepine Based Inhibitor." . . . . . 100.00 173 100.00 100.00 1.16e-113 . . . . 15120 1 18 no PDB 1D7X . "Crystal Structure Of Mmp3 Complexed With A Modified Proline Scaffold Based Inhibitor." . . . . . 100.00 173 100.00 100.00 1.16e-113 . . . . 15120 1 19 no PDB 1D8F . "Crystal Structure Of Mmp3 Complexed With A Piperazine Based Inhibitor." . . . . . 100.00 173 100.00 100.00 1.16e-113 . . . . 15120 1 20 no PDB 1D8M . "Crystal Structure Of Mmp3 Complexed With A Heterocycle- Based Inhibitor" . . . . . 100.00 173 100.00 100.00 1.16e-113 . . . . 15120 1 21 no PDB 1G05 . "Heterocycle-Based Mmp Inhibitor With P2'substituents" . . . . . 100.00 173 100.00 100.00 1.16e-113 . . . . 15120 1 22 no PDB 1G49 . "A Carboxylic Acid Based Inhibitor In Complex With Mmp3" . . . . . 100.00 173 100.00 100.00 1.16e-113 . . . . 15120 1 23 no PDB 1G4K . "X-ray Structure Of A Novel Matrix Metalloproteinase Inhibitor Complexed To Stromelysin" . . . . . 100.00 168 100.00 100.00 1.09e-113 . . . . 15120 1 24 no PDB 1HFS . "Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With The N-Carboxy-Alkyl Inhibitor L-764," . . . . . 99.38 160 100.00 100.00 2.95e-113 . . . . 15120 1 25 no PDB 1HY7 . "A Carboxylic Acid Based Inhibitor In Complex With Mmp3" . . . . . 100.00 173 100.00 100.00 1.16e-113 . . . . 15120 1 26 no PDB 1OO9 . "Orientation In Solution Of Mmp-3 Catalytic Domain And N- Timp-1 From Residual Dipolar Couplings" . . . . . 100.00 168 100.00 100.00 1.09e-113 . . . . 15120 1 27 no PDB 1QIA . "Crystal Structure Of Stromelysin Catalytic Domain" . . . . . 99.38 162 100.00 100.00 4.15e-113 . . . . 15120 1 28 no PDB 1QIC . "Crystal Structure Of Stromelysin Catalytic Domain" . . . . . 99.38 161 100.00 100.00 3.29e-113 . . . . 15120 1 29 no PDB 1SLM . "Crystal Structure Of Fibroblast Stromelysin-1: The C-Truncated Human Proenzyme" . . . . . 100.00 255 100.00 100.00 1.76e-113 . . . . 15120 1 30 no PDB 1SLN . "Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With The N-Carboxy-Alkyl Inhibitor L-702," . . . . . 100.00 173 100.00 100.00 1.16e-113 . . . . 15120 1 31 no PDB 1UEA . "Mmp-3TIMP-1 Complex" . . . . . 100.00 173 98.76 98.76 1.55e-111 . . . . 15120 1 32 no PDB 1UMS . "Stromelysin-1 Catalytic Domain With Hydrophobic Inhibitor Bound, Ph 7.0, 32oc, 20 Mm Cacl2, 15% Acetonitrile; Nmr Ensemble Of 2" . . . . . 100.00 174 100.00 100.00 1.20e-113 . . . . 15120 1 33 no PDB 1UMT . "Stromelysin-1 Catalytic Domain With Hydrophobic Inhibitor Bound, Ph 7.0, 32oc, 20 Mm Cacl2, 15% Acetonitrile; Nmr Average Of 20" . . . . . 100.00 174 100.00 100.00 1.20e-113 . . . . 15120 1 34 no PDB 1USN . "Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With Thiadiazole Inhibitor Pnu-142372" . . . . . 99.38 165 100.00 100.00 4.60e-113 . . . . 15120 1 35 no PDB 2D1O . "Stromelysin-1 (Mmp-3) Complexed To A Hydroxamic Acid Inhibitor" . . . . . 100.00 171 100.00 100.00 1.20e-113 . . . . 15120 1 36 no PDB 2JNP . "Solution Structure Of Matrix Metalloproteinase 3 (Mmp-3) In The Presence Of N-Isobutyl-N-[4- Methoxyphenylsulfonyl]glycyl Hydro" . . . . . 100.00 161 100.00 100.00 3.99e-114 . . . . 15120 1 37 no PDB 2JT5 . "Solution Structure Of Matrix Metalloproteinase 3 (mmp-3) In The Presence Of N-hydroxy-2-[n-(2-hydroxyethyl)biphenyl-4- Sulfonam" . . . . . 100.00 161 100.00 100.00 3.99e-114 . . . . 15120 1 38 no PDB 2JT6 . "Solution Structure Of Matrix Metalloproteinase 3 (Mmp-3) In The Presence Of 3-4'-Cyanobyphenyl-4-Yloxy)-N- Hdydroxypropionamide" . . . . . 100.00 161 100.00 100.00 3.99e-114 . . . . 15120 1 39 no PDB 2SRT . "Catalytic Domain Of Human Stromelysin-1 At Ph 5.5 And 40oc Complexed With Inhibitor" . . . . . 100.00 173 100.00 100.00 1.16e-113 . . . . 15120 1 40 no PDB 2USN . "Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With Thiadiazole Inhibitor Pnu-141803" . . . . . 99.38 165 100.00 100.00 4.60e-113 . . . . 15120 1 41 no PDB 3OHL . "Catalytic Domain Of Stromelysin-1 In Complex With N-Hydroxy-2-(4- Methoxy-N-(Pyridine-3-Ylmethyl)phenylsulfonamido)acetamide" . . . . . 100.00 167 100.00 100.00 8.85e-114 . . . . 15120 1 42 no PDB 3OHO . "Catalytic Domain Of Stromelysin-1 In Complex With N-Hydroxy-2-(4- Methylphenylsulfonamido)acetamide" . . . . . 100.00 169 100.00 100.00 1.48e-113 . . . . 15120 1 43 no PDB 3USN . "Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With The Thiadiazole Inhibitor Ipnu-107859, Nmr, " . . . . . 100.00 168 100.00 100.00 1.09e-113 . . . . 15120 1 44 no PDB 4DPE . "Structure Of Mmp3 Complexed With A Platinum-based Inhibitor." . . . . . 100.00 173 100.00 100.00 1.16e-113 . . . . 15120 1 45 no PDB 4G9L . "Structure Of Mmp3 Complexed With Nngh Inhibitor" . . . . . 100.00 173 100.00 100.00 1.16e-113 . . . . 15120 1 46 no PDB 4JA1 . "Structure Of Mmp3 Complexed With A Platinum-based Inhibitor" . . . . . 100.00 173 100.00 100.00 1.16e-113 . . . . 15120 1 47 no DBJ BAD97003 . "matrix metalloproteinase 3 preproprotein variant [Homo sapiens]" . . . . . 100.00 477 100.00 100.00 7.52e-111 . . . . 15120 1 48 no DBJ BAD97011 . "matrix metalloproteinase 3 preproprotein variant [Homo sapiens]" . . . . . 100.00 477 100.00 100.00 7.52e-111 . . . . 15120 1 49 no DBJ BAG36115 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 477 100.00 100.00 8.03e-111 . . . . 15120 1 50 no EMBL CAA28859 . "preprostromelysin [Homo sapiens]" . . . . . 100.00 477 100.00 100.00 8.03e-111 . . . . 15120 1 51 no GB AAA00036 . "prostromelysin=matrix metalloproteinase [human, Peptide, 477 aa]" . . . . . 100.00 477 100.00 100.00 7.52e-111 . . . . 15120 1 52 no GB AAA36321 . "matrix metalloproteinase-3 [Homo sapiens]" . . . . . 100.00 477 100.00 100.00 7.52e-111 . . . . 15120 1 53 no GB AAB36942 . "stromelysin [Homo sapiens]" . . . . . 100.00 477 100.00 100.00 7.52e-111 . . . . 15120 1 54 no GB AAD45887 . "stromelysin catalytic domain [synthetic construct]" . . . . . 100.00 174 100.00 100.00 1.20e-113 . . . . 15120 1 55 no GB AAH69676 . "Matrix metallopeptidase 3 (stromelysin 1, progelatinase) [Homo sapiens]" . . . . . 100.00 477 100.00 100.00 7.52e-111 . . . . 15120 1 56 no REF NP_002413 . "stromelysin-1 preproprotein [Homo sapiens]" . . . . . 100.00 477 100.00 100.00 8.03e-111 . . . . 15120 1 57 no REF XP_002822450 . "PREDICTED: stromelysin-1 [Pongo abelii]" . . . . . 100.00 477 99.38 100.00 1.09e-110 . . . . 15120 1 58 no REF XP_003253099 . "PREDICTED: stromelysin-1 [Nomascus leucogenys]" . . . . . 100.00 477 99.38 100.00 8.66e-111 . . . . 15120 1 59 no REF XP_003828425 . "PREDICTED: stromelysin-1 [Pan paniscus]" . . . . . 100.00 477 100.00 100.00 7.12e-111 . . . . 15120 1 60 no REF XP_004052086 . "PREDICTED: stromelysin-1 [Gorilla gorilla gorilla]" . . . . . 100.00 477 98.76 99.38 2.96e-109 . . . . 15120 1 61 no SP P08254 . "RecName: Full=Stromelysin-1; Short=SL-1; AltName: Full=Matrix metalloproteinase-3; Short=MMP-3; AltName: Full=Transin-1; Flags:" . . . . . 100.00 477 100.00 100.00 8.03e-111 . . . . 15120 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 88 GLY . 15120 1 2 89 ILE . 15120 1 3 90 PRO . 15120 1 4 91 LYS . 15120 1 5 92 TRP . 15120 1 6 93 ARG . 15120 1 7 94 LYS . 15120 1 8 95 THR . 15120 1 9 96 HIS . 15120 1 10 97 LEU . 15120 1 11 98 THR . 15120 1 12 99 TYR . 15120 1 13 100 ARG . 15120 1 14 101 ILE . 15120 1 15 102 VAL . 15120 1 16 103 ASN . 15120 1 17 104 TYR . 15120 1 18 105 THR . 15120 1 19 106 PRO . 15120 1 20 107 ASP . 15120 1 21 108 LEU . 15120 1 22 109 PRO . 15120 1 23 110 LYS . 15120 1 24 111 ASP . 15120 1 25 112 ALA . 15120 1 26 113 VAL . 15120 1 27 114 ASP . 15120 1 28 115 SER . 15120 1 29 116 ALA . 15120 1 30 117 VAL . 15120 1 31 118 GLU . 15120 1 32 119 LYS . 15120 1 33 120 ALA . 15120 1 34 121 LEU . 15120 1 35 122 LYS . 15120 1 36 123 VAL . 15120 1 37 124 TRP . 15120 1 38 125 GLU . 15120 1 39 126 GLU . 15120 1 40 127 VAL . 15120 1 41 128 THR . 15120 1 42 129 PRO . 15120 1 43 130 LEU . 15120 1 44 131 THR . 15120 1 45 132 PHE . 15120 1 46 133 SER . 15120 1 47 134 ARG . 15120 1 48 135 LEU . 15120 1 49 136 TYR . 15120 1 50 137 GLU . 15120 1 51 138 GLY . 15120 1 52 139 GLU . 15120 1 53 140 ALA . 15120 1 54 141 ASP . 15120 1 55 142 ILE . 15120 1 56 143 MET . 15120 1 57 144 ILE . 15120 1 58 145 SER . 15120 1 59 146 PHE . 15120 1 60 147 ALA . 15120 1 61 148 VAL . 15120 1 62 149 ARG . 15120 1 63 150 GLU . 15120 1 64 151 HIS . 15120 1 65 152 GLY . 15120 1 66 153 ASP . 15120 1 67 154 PHE . 15120 1 68 155 TYR . 15120 1 69 156 PRO . 15120 1 70 157 PHE . 15120 1 71 158 ASP . 15120 1 72 159 GLY . 15120 1 73 160 PRO . 15120 1 74 161 GLY . 15120 1 75 162 ASN . 15120 1 76 163 VAL . 15120 1 77 164 LEU . 15120 1 78 165 ALA . 15120 1 79 166 HIS . 15120 1 80 167 ALA . 15120 1 81 168 TYR . 15120 1 82 169 ALA . 15120 1 83 170 PRO . 15120 1 84 171 GLY . 15120 1 85 172 PRO . 15120 1 86 173 GLY . 15120 1 87 174 ILE . 15120 1 88 175 ASN . 15120 1 89 176 GLY . 15120 1 90 177 ASP . 15120 1 91 178 ALA . 15120 1 92 179 HIS . 15120 1 93 180 PHE . 15120 1 94 181 ASP . 15120 1 95 182 ASP . 15120 1 96 183 ASP . 15120 1 97 184 GLU . 15120 1 98 185 GLN . 15120 1 99 186 TRP . 15120 1 100 187 THR . 15120 1 101 188 LYS . 15120 1 102 189 ASP . 15120 1 103 190 THR . 15120 1 104 191 THR . 15120 1 105 192 GLY . 15120 1 106 193 THR . 15120 1 107 194 ASN . 15120 1 108 195 LEU . 15120 1 109 196 PHE . 15120 1 110 197 LEU . 15120 1 111 198 VAL . 15120 1 112 199 ALA . 15120 1 113 200 ALA . 15120 1 114 201 HIS . 15120 1 115 202 GLU . 15120 1 116 203 ILE . 15120 1 117 204 GLY . 15120 1 118 205 HIS . 15120 1 119 206 SER . 15120 1 120 207 LEU . 15120 1 121 208 GLY . 15120 1 122 209 LEU . 15120 1 123 210 PHE . 15120 1 124 211 HIS . 15120 1 125 212 SER . 15120 1 126 213 ALA . 15120 1 127 214 ASN . 15120 1 128 215 THR . 15120 1 129 216 GLU . 15120 1 130 217 ALA . 15120 1 131 218 LEU . 15120 1 132 219 MET . 15120 1 133 220 TYR . 15120 1 134 221 PRO . 15120 1 135 222 LEU . 15120 1 136 223 TYR . 15120 1 137 224 HIS . 15120 1 138 225 SER . 15120 1 139 226 LEU . 15120 1 140 227 THR . 15120 1 141 228 ASP . 15120 1 142 229 LEU . 15120 1 143 230 THR . 15120 1 144 231 ARG . 15120 1 145 232 PHE . 15120 1 146 233 ARG . 15120 1 147 234 LEU . 15120 1 148 235 SER . 15120 1 149 236 GLN . 15120 1 150 237 ASP . 15120 1 151 238 ASP . 15120 1 152 239 ILE . 15120 1 153 240 ASN . 15120 1 154 241 GLY . 15120 1 155 242 ILE . 15120 1 156 243 GLN . 15120 1 157 244 SER . 15120 1 158 245 LEU . 15120 1 159 246 TYR . 15120 1 160 247 GLY . 15120 1 161 248 PRO . 15120 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 . GLY 1 1 15120 1 . ILE 2 2 15120 1 . PRO 3 3 15120 1 . LYS 4 4 15120 1 . TRP 5 5 15120 1 . ARG 6 6 15120 1 . LYS 7 7 15120 1 . THR 8 8 15120 1 . HIS 9 9 15120 1 . LEU 10 10 15120 1 . THR 11 11 15120 1 . TYR 12 12 15120 1 . ARG 13 13 15120 1 . ILE 14 14 15120 1 . VAL 15 15 15120 1 . ASN 16 16 15120 1 . TYR 17 17 15120 1 . THR 18 18 15120 1 . PRO 19 19 15120 1 . ASP 20 20 15120 1 . LEU 21 21 15120 1 . PRO 22 22 15120 1 . LYS 23 23 15120 1 . ASP 24 24 15120 1 . ALA 25 25 15120 1 . VAL 26 26 15120 1 . ASP 27 27 15120 1 . SER 28 28 15120 1 . ALA 29 29 15120 1 . VAL 30 30 15120 1 . GLU 31 31 15120 1 . LYS 32 32 15120 1 . ALA 33 33 15120 1 . LEU 34 34 15120 1 . LYS 35 35 15120 1 . VAL 36 36 15120 1 . TRP 37 37 15120 1 . GLU 38 38 15120 1 . GLU 39 39 15120 1 . VAL 40 40 15120 1 . THR 41 41 15120 1 . PRO 42 42 15120 1 . LEU 43 43 15120 1 . THR 44 44 15120 1 . PHE 45 45 15120 1 . SER 46 46 15120 1 . ARG 47 47 15120 1 . LEU 48 48 15120 1 . TYR 49 49 15120 1 . GLU 50 50 15120 1 . GLY 51 51 15120 1 . GLU 52 52 15120 1 . ALA 53 53 15120 1 . ASP 54 54 15120 1 . ILE 55 55 15120 1 . MET 56 56 15120 1 . ILE 57 57 15120 1 . SER 58 58 15120 1 . PHE 59 59 15120 1 . ALA 60 60 15120 1 . VAL 61 61 15120 1 . ARG 62 62 15120 1 . GLU 63 63 15120 1 . HIS 64 64 15120 1 . GLY 65 65 15120 1 . ASP 66 66 15120 1 . PHE 67 67 15120 1 . TYR 68 68 15120 1 . PRO 69 69 15120 1 . PHE 70 70 15120 1 . ASP 71 71 15120 1 . GLY 72 72 15120 1 . PRO 73 73 15120 1 . GLY 74 74 15120 1 . ASN 75 75 15120 1 . VAL 76 76 15120 1 . LEU 77 77 15120 1 . ALA 78 78 15120 1 . HIS 79 79 15120 1 . ALA 80 80 15120 1 . TYR 81 81 15120 1 . ALA 82 82 15120 1 . PRO 83 83 15120 1 . GLY 84 84 15120 1 . PRO 85 85 15120 1 . GLY 86 86 15120 1 . ILE 87 87 15120 1 . ASN 88 88 15120 1 . GLY 89 89 15120 1 . ASP 90 90 15120 1 . ALA 91 91 15120 1 . HIS 92 92 15120 1 . PHE 93 93 15120 1 . ASP 94 94 15120 1 . ASP 95 95 15120 1 . ASP 96 96 15120 1 . GLU 97 97 15120 1 . GLN 98 98 15120 1 . TRP 99 99 15120 1 . THR 100 100 15120 1 . LYS 101 101 15120 1 . ASP 102 102 15120 1 . THR 103 103 15120 1 . THR 104 104 15120 1 . GLY 105 105 15120 1 . THR 106 106 15120 1 . ASN 107 107 15120 1 . LEU 108 108 15120 1 . PHE 109 109 15120 1 . LEU 110 110 15120 1 . VAL 111 111 15120 1 . ALA 112 112 15120 1 . ALA 113 113 15120 1 . HIS 114 114 15120 1 . GLU 115 115 15120 1 . ILE 116 116 15120 1 . GLY 117 117 15120 1 . HIS 118 118 15120 1 . SER 119 119 15120 1 . LEU 120 120 15120 1 . GLY 121 121 15120 1 . LEU 122 122 15120 1 . PHE 123 123 15120 1 . HIS 124 124 15120 1 . SER 125 125 15120 1 . ALA 126 126 15120 1 . ASN 127 127 15120 1 . THR 128 128 15120 1 . GLU 129 129 15120 1 . ALA 130 130 15120 1 . LEU 131 131 15120 1 . MET 132 132 15120 1 . TYR 133 133 15120 1 . PRO 134 134 15120 1 . LEU 135 135 15120 1 . TYR 136 136 15120 1 . HIS 137 137 15120 1 . SER 138 138 15120 1 . LEU 139 139 15120 1 . THR 140 140 15120 1 . ASP 141 141 15120 1 . LEU 142 142 15120 1 . THR 143 143 15120 1 . ARG 144 144 15120 1 . PHE 145 145 15120 1 . ARG 146 146 15120 1 . LEU 147 147 15120 1 . SER 148 148 15120 1 . GLN 149 149 15120 1 . ASP 150 150 15120 1 . ASP 151 151 15120 1 . ILE 152 152 15120 1 . ASN 153 153 15120 1 . GLY 154 154 15120 1 . ILE 155 155 15120 1 . GLN 156 156 15120 1 . SER 157 157 15120 1 . LEU 158 158 15120 1 . TYR 159 159 15120 1 . GLY 160 160 15120 1 . PRO 161 161 15120 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 15120 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _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 ZN _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 15120 2 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 15120 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name CA _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 CA _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CA . 15120 3 stop_ save_ save_NGH _Entity.Sf_category entity _Entity.Sf_framecode NGH _Entity.Entry_ID 15120 _Entity.ID 4 _Entity.BMRB_code . _Entity.Name NGH _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 NGH _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . NGH . 15120 4 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 15120 _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 . . . . . . . . . . . . . . . . MMP-3 . . . . 15120 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 15120 _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' . . . . . BL(DE3) . . . . . . . . . . . . . . . pET21a . . . . . . 15120 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 15120 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Dec 20 05:48:03 2006 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/Zn/q+2 INCHI InChi 1 15120 ZN [Zn++] SMILES_CANONICAL CACTVS 2.87 15120 ZN [Zn+2] SMILES OpenEye/OEToolkits 1.4.2 15120 ZN [Zn+2] SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15120 ZN 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 'zinc(+2) cation' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15120 ZN 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 ZN . ZN . . ZN . N . 2 . . . . no no . . . . . . . . . . . . . . . 15120 ZN stop_ save_ save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 15120 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Dec 20 02:01:48 2006 ; _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 [Ca++] SMILES_CANONICAL CACTVS 2.87 15120 CA [Ca+2] SMILES OpenEye/OEToolkits 1.4.2 15120 CA [Ca+2] SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15120 CA InChI=1/Ca/q+2 INCHI InChi 1 15120 CA 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 'calcium(+2) cation' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15120 CA 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 CA . CA . . CA . N . 2 . . . . no no . . . . . . . . . . . . . . . 15120 CA stop_ save_ save_chem_comp_NGH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NGH _Chem_comp.Entry_ID 15120 _Chem_comp.ID NGH _Chem_comp.Provenance . _Chem_comp.Name 'N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NGH _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C13 H20 N2 O5 S' _Chem_comp.Formula_weight 316.373 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Dec 20 04:22:12 2006 ; _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 CC(C)C[N@](CC(=O)NO)S(=O)(=O)c1ccc(cc1)OC SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15120 NGH CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(cc1)OC SMILES OpenEye/OEToolkits 1.4.2 15120 NGH COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(=O)NO SMILES CACTVS 2.87 15120 NGH COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(=O)NO SMILES_CANONICAL CACTVS 2.87 15120 NGH InChI=1/C13H20N2O5S/c1-10(2)8-15(9-13(16)14-17)21(18,19)12-6-4-11(20-3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,14,16) INCHI InChi 1 15120 NGH 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 N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]ethanamide 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15120 NGH stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15120 NGH C10 . C10 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH C11 . C11 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH C12 . C12 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH C13 . C13 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH C14 . C14 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH C2 . C2 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15120 NGH C3 . C3 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15120 NGH C4 . C4 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15120 NGH C5 . C5 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15120 NGH C6 . C6 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15120 NGH C7 . C7 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH C9 . C9 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH H1 . H1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH H101 . H101 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH H102 . H102 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH H12 . H12 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH H131 . H131 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH H132 . H132 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH H133 . H133 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH H141 . H141 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH H142 . H142 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH H143 . H143 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH H2 . H2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH H4 . H4 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH H5 . H5 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH H71 . H71 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH H72 . H72 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH H73 . H73 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH H91 . H91 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH H92 . H92 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH HN1 . HN1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH HO4 . HO4 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH N . N . . N . R . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH N1 . N1 . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH O1 . O1 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH O2 . O2 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH O3 . O3 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH O4 . O4 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH O5 . O5 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH S1 . S1 . . S . N . 0 . . . . no no . . . . . . . . . . . . . . . 15120 NGH 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 . DOUB C1 C2 . . . . 15120 NGH 2 . SING C1 C6 . . . . 15120 NGH 3 . SING C1 H1 . . . . 15120 NGH 4 . SING C2 C3 . . . . 15120 NGH 5 . SING C2 H2 . . . . 15120 NGH 6 . DOUB C3 C4 . . . . 15120 NGH 7 . SING C3 O1 . . . . 15120 NGH 8 . SING C4 C5 . . . . 15120 NGH 9 . SING C4 H4 . . . . 15120 NGH 10 . DOUB C5 C6 . . . . 15120 NGH 11 . SING C5 H5 . . . . 15120 NGH 12 . SING C6 S1 . . . . 15120 NGH 13 . SING O1 C7 . . . . 15120 NGH 14 . SING C7 H71 . . . . 15120 NGH 15 . SING C7 H72 . . . . 15120 NGH 16 . SING C7 H73 . . . . 15120 NGH 17 . DOUB S1 O2 . . . . 15120 NGH 18 . DOUB S1 O3 . . . . 15120 NGH 19 . SING S1 N . . . . 15120 NGH 20 . SING N C9 . . . . 15120 NGH 21 . SING N C10 . . . . 15120 NGH 22 . SING C9 C12 . . . . 15120 NGH 23 . SING C9 H91 . . . . 15120 NGH 24 . SING C9 H92 . . . . 15120 NGH 25 . SING C10 C11 . . . . 15120 NGH 26 . SING C10 H101 . . . . 15120 NGH 27 . SING C10 H102 . . . . 15120 NGH 28 . SING C11 N1 . . . . 15120 NGH 29 . DOUB C11 O5 . . . . 15120 NGH 30 . SING N1 O4 . . . . 15120 NGH 31 . SING N1 HN1 . . . . 15120 NGH 32 . SING O4 HO4 . . . . 15120 NGH 33 . SING C12 C13 . . . . 15120 NGH 34 . SING C12 C14 . . . . 15120 NGH 35 . SING C12 H12 . . . . 15120 NGH 36 . SING C13 H131 . . . . 15120 NGH 37 . SING C13 H132 . . . . 15120 NGH 38 . SING C13 H133 . . . . 15120 NGH 39 . SING C14 H141 . . . . 15120 NGH 40 . SING C14 H142 . . . . 15120 NGH 41 . SING C14 H143 . . . . 15120 NGH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_unlabelled _Sample.Sf_category sample _Sample.Sf_framecode unlabelled _Sample.Entry_ID 15120 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Tris 20mM, pH 8, ZnCl2 0.1mM, CaCl2 5mM, NaCl 300mM' _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 MMP3 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 15120 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 15120 1 3 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 15120 1 4 ZnCl2 'natural abundance' . . . . . . 0.1 . . mM . . . . 15120 1 5 CaCl2 'natural abundance' . . . . . . 5 . . mM . . . . 15120 1 stop_ save_ save_13C_15N _Sample.Sf_category sample _Sample.Sf_framecode 13C_15N _Sample.Entry_ID 15120 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Tris 20mM, pH 8, ZnCl2 0.1mM, CaCl2 5mM, NaCl 300mM' _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 MMP3 '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 15120 2 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 15120 2 3 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 15120 2 4 ZnCl2 'natural abundance' . . . . . . 0.1 . . mM . . . . 15120 2 5 CaCl2 'natural abundance' . . . . . . 5 . . mM . . . . 15120 2 stop_ save_ save_15N _Sample.Sf_category sample _Sample.Sf_framecode 15N _Sample.Entry_ID 15120 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Tris 20mM, pH 8, ZnCl2 0.1mM, CaCl2 5mM, NaCl 300mM' _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 MMP3 '[U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 15120 3 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 15120 3 3 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 15120 3 4 ZnCl2 'natural abundance' . . . . . . 0.1 . . mM . . . . 15120 3 5 CaCl2 'natural abundance' . . . . . . 5 . . mM . . . . 15120 3 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 15120 _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' 0.32 . M 15120 1 pH 8 . pH 15120 1 pressure 1 . atm 15120 1 temperature 298 . K 15120 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 15120 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15120 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15120 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 15120 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 15120 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15120 2 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 15120 _Software.ID 3 _Software.Name CARA _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 15120 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15120 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15120 _Software.ID 4 _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' . . 15120 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15120 4 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 15120 _Software.ID 5 _Software.Name AMBER _Software.Version 8 _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 Koll' . . 15120 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15120 5 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15120 _Software.ID 6 _Software.Name SPARKY _Software.Version 3.110 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15120 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15120 6 'data analysis' 15120 6 stop_ save_ save_CSI _Software.Sf_category software _Software.Sf_framecode CSI _Software.Entry_ID 15120 _Software.ID 7 _Software.Name CSI _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Wishart, D.S. and B.D. Sykes' . . 15120 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15120 7 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 15120 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15120 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 15120 _NMR_spectrometer.ID 3 _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 15120 _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 . 900 . . . 15120 1 2 spectrometer_2 Bruker Avance . 800 . . . 15120 1 3 spectrometer_3 Bruker Avance . 500 . . . 15120 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 15120 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $unlabelled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15120 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $15N isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15120 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $13C_15N isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15120 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $13C_15N isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15120 1 5 '3D HNCACB' no . . . . . . . . . . 2 $13C_15N isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15120 1 6 '3D (H)CCH-TOCSY' no . . . . . . . . . . 2 $13C_15N isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15120 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 3 $15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15120 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $13C_15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15120 1 9 '3D HNCA' no . . . . . . . . . . 2 $13C_15N isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15120 1 10 '3D HN(CO)CA' no . . . . . . . . . . 2 $13C_15N isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15120 1 11 'Filtered NOESY' no . . . . . . . . . . 2 $13C_15N isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15120 1 12 '3D HNHA' no . . . . . . . . . . 2 $13C_15N isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15120 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 15120 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 15120 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15120 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15120 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 15120 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 '2D 1H-1H NOESY' . . . 15120 1 2 '2D 1H-15N HSQC' . . . 15120 1 3 '2D 1H-13C HSQC' . . . 15120 1 4 '3D CBCA(CO)NH' . . . 15120 1 5 '3D HNCACB' . . . 15120 1 6 '3D (H)CCH-TOCSY' . . . 15120 1 7 '3D 1H-15N NOESY' . . . 15120 1 8 '3D 1H-13C NOESY' . . . 15120 1 9 '3D HNCA' . . . 15120 1 10 '3D HN(CO)CA' . . . 15120 1 11 'Filtered NOESY' . . . 15120 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 1 1 GLY HA2 H 1 4.23 0.02 . . . . . . 88 GLY HA2 . 15120 1 2 . 1 1 2 2 ILE H H 1 8.54 0.02 . . . . . . 89 ILE H . 15120 1 3 . 1 1 2 2 ILE HA H 1 3.79 0.02 . . . . . . 89 ILE HA . 15120 1 4 . 1 1 2 2 ILE HB H 1 1.96 0.02 . . . . . . 89 ILE HB . 15120 1 5 . 1 1 2 2 ILE HG12 H 1 1.03 0.02 . . . . . . 89 ILE HG12 . 15120 1 6 . 1 1 2 2 ILE HG21 H 1 0.81 0.02 . . . . . . 89 ILE HG2 . 15120 1 7 . 1 1 2 2 ILE HG22 H 1 0.81 0.02 . . . . . . 89 ILE HG2 . 15120 1 8 . 1 1 2 2 ILE HG23 H 1 0.81 0.02 . . . . . . 89 ILE HG2 . 15120 1 9 . 1 1 2 2 ILE N N 15 116.3 0.2 . . . . . . 89 ILE N . 15120 1 10 . 1 1 3 3 PRO HA H 1 4.08 0.02 . . . . . . 90 PRO HA . 15120 1 11 . 1 1 3 3 PRO HB2 H 1 1.93 0.02 . . . . . . 90 PRO HB2 . 15120 1 12 . 1 1 3 3 PRO HB3 H 1 2.22 0.02 . . . . . . 90 PRO HB3 . 15120 1 13 . 1 1 3 3 PRO HG2 H 1 1.84 0.02 . . . . . . 90 PRO HG2 . 15120 1 14 . 1 1 3 3 PRO HD2 H 1 3.23 0.02 . . . . . . 90 PRO HD2 . 15120 1 15 . 1 1 3 3 PRO HD3 H 1 3.29 0.02 . . . . . . 90 PRO HD3 . 15120 1 16 . 1 1 3 3 PRO CA C 13 61.2 0.2 . . . . . . 90 PRO CA . 15120 1 17 . 1 1 3 3 PRO CB C 13 28.7 0.2 . . . . . . 90 PRO CB . 15120 1 18 . 1 1 3 3 PRO CG C 13 24.16 0.2 . . . . . . 90 PRO CG . 15120 1 19 . 1 1 3 3 PRO CD C 13 46.39 0.2 . . . . . . 90 PRO CD . 15120 1 20 . 1 1 4 4 LYS H H 1 7.04 0.02 . . . . . . 91 LYS H . 15120 1 21 . 1 1 4 4 LYS HA H 1 3.46 0.02 . . . . . . 91 LYS HA . 15120 1 22 . 1 1 4 4 LYS HB2 H 1 2.16 0.02 . . . . . . 91 LYS HB2 . 15120 1 23 . 1 1 4 4 LYS HG2 H 1 0.85 0.02 . . . . . . 91 LYS HG2 . 15120 1 24 . 1 1 4 4 LYS HD2 H 1 1.79 0.02 . . . . . . 91 LYS HD2 . 15120 1 25 . 1 1 4 4 LYS HE2 H 1 3.42 0.02 . . . . . . 91 LYS HE2 . 15120 1 26 . 1 1 4 4 LYS CA C 13 57.8 0.2 . . . . . . 91 LYS CA . 15120 1 27 . 1 1 4 4 LYS CB C 13 29.8 0.2 . . . . . . 91 LYS CB . 15120 1 28 . 1 1 4 4 LYS CG C 13 19.06 0.2 . . . . . . 91 LYS CG . 15120 1 29 . 1 1 4 4 LYS CD C 13 24.24 0.2 . . . . . . 91 LYS CD . 15120 1 30 . 1 1 4 4 LYS CE C 13 47.07 0.2 . . . . . . 91 LYS CE . 15120 1 31 . 1 1 4 4 LYS N N 15 111.8 0.2 . . . . . . 91 LYS N . 15120 1 32 . 1 1 5 5 TRP H H 1 8.21 0.02 . . . . . . 92 TRP H . 15120 1 33 . 1 1 5 5 TRP HA H 1 4.34 0.02 . . . . . . 92 TRP HA . 15120 1 34 . 1 1 5 5 TRP HB2 H 1 3.20 0.02 . . . . . . 92 TRP HB2 . 15120 1 35 . 1 1 5 5 TRP HB3 H 1 3.57 0.02 . . . . . . 92 TRP HB3 . 15120 1 36 . 1 1 5 5 TRP HD1 H 1 7.59 0.02 . . . . . . 92 TRP HD1 . 15120 1 37 . 1 1 5 5 TRP HE1 H 1 10.01 0.02 . . . . . . 92 TRP HE1 . 15120 1 38 . 1 1 5 5 TRP HZ2 H 1 7.94 0.02 . . . . . . 92 TRP HZ2 . 15120 1 39 . 1 1 5 5 TRP CA C 13 53.7 0.2 . . . . . . 92 TRP CA . 15120 1 40 . 1 1 5 5 TRP N N 15 123.5 0.2 . . . . . . 92 TRP N . 15120 1 41 . 1 1 5 5 TRP NE1 N 15 129.4 0.2 . . . . . . 92 TRP NE1 . 15120 1 42 . 1 1 6 6 ARG H H 1 7.91 0.02 . . . . . . 93 ARG H . 15120 1 43 . 1 1 6 6 ARG HA H 1 3.87 0.02 . . . . . . 93 ARG HA . 15120 1 44 . 1 1 6 6 ARG HB2 H 1 1.45 0.02 . . . . . . 93 ARG HB2 . 15120 1 45 . 1 1 6 6 ARG HG2 H 1 1.68 0.02 . . . . . . 93 ARG HG2 . 15120 1 46 . 1 1 6 6 ARG HG3 H 1 1.8 0.02 . . . . . . 93 ARG HG3 . 15120 1 47 . 1 1 6 6 ARG HD2 H 1 3.40 0.02 . . . . . . 93 ARG HD2 . 15120 1 48 . 1 1 6 6 ARG HD3 H 1 2.91 0.02 . . . . . . 93 ARG HD3 . 15120 1 49 . 1 1 6 6 ARG CA C 13 52.9 0.2 . . . . . . 93 ARG CA . 15120 1 50 . 1 1 6 6 ARG CB C 13 26.4 0.2 . . . . . . 93 ARG CB . 15120 1 51 . 1 1 6 6 ARG CG C 13 30.2 0.2 . . . . . . 93 ARG CG . 15120 1 52 . 1 1 6 6 ARG CD C 13 37.3 0.2 . . . . . . 93 ARG CD . 15120 1 53 . 1 1 6 6 ARG N N 15 119.6 0.2 . . . . . . 93 ARG N . 15120 1 54 . 1 1 7 7 LYS H H 1 7.47 0.02 . . . . . . 94 LYS H . 15120 1 55 . 1 1 7 7 LYS HA H 1 4.22 0.02 . . . . . . 94 LYS HA . 15120 1 56 . 1 1 7 7 LYS HB2 H 1 2.5 0.02 . . . . . . 94 LYS HB2 . 15120 1 57 . 1 1 7 7 LYS HG2 H 1 1.28 0.02 . . . . . . 94 LYS HG2 . 15120 1 58 . 1 1 7 7 LYS HG3 H 1 0.99 0.02 . . . . . . 94 LYS HG3 . 15120 1 59 . 1 1 7 7 LYS HD2 H 1 1.80 0.02 . . . . . . 94 LYS HD2 . 15120 1 60 . 1 1 7 7 LYS HE2 H 1 2.90 0.02 . . . . . . 94 LYS HE2 . 15120 1 61 . 1 1 7 7 LYS HE3 H 1 2.67 0.02 . . . . . . 94 LYS HE3 . 15120 1 62 . 1 1 7 7 LYS CA C 13 53.4 0.2 . . . . . . 94 LYS CA . 15120 1 63 . 1 1 7 7 LYS CB C 13 33.3 0.2 . . . . . . 94 LYS CB . 15120 1 64 . 1 1 7 7 LYS CG C 13 18.85 0.2 . . . . . . 94 LYS CG . 15120 1 65 . 1 1 7 7 LYS CD C 13 26.78 0.2 . . . . . . 94 LYS CD . 15120 1 66 . 1 1 7 7 LYS CE C 13 43.13 0.2 . . . . . . 94 LYS CE . 15120 1 67 . 1 1 7 7 LYS N N 15 116.7 0.2 . . . . . . 94 LYS N . 15120 1 68 . 1 1 8 8 THR H H 1 7.99 0.02 . . . . . . 95 THR H . 15120 1 69 . 1 1 8 8 THR HA H 1 4.25 0.02 . . . . . . 95 THR HA . 15120 1 70 . 1 1 8 8 THR HG21 H 1 1.28 0.02 . . . . . . 95 THR HG2 . 15120 1 71 . 1 1 8 8 THR HG22 H 1 1.28 0.02 . . . . . . 95 THR HG2 . 15120 1 72 . 1 1 8 8 THR HG23 H 1 1.28 0.02 . . . . . . 95 THR HG2 . 15120 1 73 . 1 1 8 8 THR CA C 13 58.5 0.2 . . . . . . 95 THR CA . 15120 1 74 . 1 1 8 8 THR CB C 13 66.9 0.2 . . . . . . 95 THR CB . 15120 1 75 . 1 1 8 8 THR CG2 C 13 18.63 0.2 . . . . . . 95 THR CG2 . 15120 1 76 . 1 1 8 8 THR N N 15 105.3 0.2 . . . . . . 95 THR N . 15120 1 77 . 1 1 9 9 HIS H H 1 7.02 0.02 . . . . . . 96 HIS H . 15120 1 78 . 1 1 9 9 HIS HA H 1 4.69 0.02 . . . . . . 96 HIS HA . 15120 1 79 . 1 1 9 9 HIS HB2 H 1 2.88 0.02 . . . . . . 96 HIS HB2 . 15120 1 80 . 1 1 9 9 HIS HB3 H 1 2.92 0.02 . . . . . . 96 HIS HB3 . 15120 1 81 . 1 1 9 9 HIS CA C 13 51.4 0.2 . . . . . . 96 HIS CA . 15120 1 82 . 1 1 9 9 HIS CB C 13 26.6 0.2 . . . . . . 96 HIS CB . 15120 1 83 . 1 1 9 9 HIS N N 15 119.8 0.2 . . . . . . 96 HIS N . 15120 1 84 . 1 1 10 10 LEU H H 1 8.16 0.02 . . . . . . 97 LEU H . 15120 1 85 . 1 1 10 10 LEU HA H 1 4.99 0.02 . . . . . . 97 LEU HA . 15120 1 86 . 1 1 10 10 LEU HB2 H 1 1.05 0.02 . . . . . . 97 LEU HB2 . 15120 1 87 . 1 1 10 10 LEU HG H 1 0.69 0.02 . . . . . . 97 LEU HG . 15120 1 88 . 1 1 10 10 LEU HD11 H 1 -0.43 0.02 . . . . . . 97 LEU HD1 . 15120 1 89 . 1 1 10 10 LEU HD12 H 1 -0.43 0.02 . . . . . . 97 LEU HD1 . 15120 1 90 . 1 1 10 10 LEU HD13 H 1 -0.43 0.02 . . . . . . 97 LEU HD1 . 15120 1 91 . 1 1 10 10 LEU HD21 H 1 -0.14 0.02 . . . . . . 97 LEU HD2 . 15120 1 92 . 1 1 10 10 LEU HD22 H 1 -0.14 0.02 . . . . . . 97 LEU HD2 . 15120 1 93 . 1 1 10 10 LEU HD23 H 1 -0.14 0.02 . . . . . . 97 LEU HD2 . 15120 1 94 . 1 1 10 10 LEU CA C 13 51.2 0.2 . . . . . . 97 LEU CA . 15120 1 95 . 1 1 10 10 LEU N N 15 127.5 0.2 . . . . . . 97 LEU N . 15120 1 96 . 1 1 11 11 THR H H 1 9.24 0.02 . . . . . . 98 THR H . 15120 1 97 . 1 1 11 11 THR HA H 1 5.54 0.02 . . . . . . 98 THR HA . 15120 1 98 . 1 1 11 11 THR HB H 1 4.01 0.02 . . . . . . 98 THR HB . 15120 1 99 . 1 1 11 11 THR HG21 H 1 0.75 0.02 . . . . . . 98 THR HG2 . 15120 1 100 . 1 1 11 11 THR HG22 H 1 0.75 0.02 . . . . . . 98 THR HG2 . 15120 1 101 . 1 1 11 11 THR HG23 H 1 0.75 0.02 . . . . . . 98 THR HG2 . 15120 1 102 . 1 1 11 11 THR CA C 13 55.4 0.2 . . . . . . 98 THR CA . 15120 1 103 . 1 1 11 11 THR CB C 13 70.3 0.2 . . . . . . 98 THR CB . 15120 1 104 . 1 1 11 11 THR N N 15 110.8 0.2 . . . . . . 98 THR N . 15120 1 105 . 1 1 12 12 TYR H H 1 8.56 0.02 . . . . . . 99 TYR H . 15120 1 106 . 1 1 12 12 TYR HA H 1 5.53 0.02 . . . . . . 99 TYR HA . 15120 1 107 . 1 1 12 12 TYR HB2 H 1 1.68 0.02 . . . . . . 99 TYR HB2 . 15120 1 108 . 1 1 12 12 TYR HB3 H 1 2.67 0.02 . . . . . . 99 TYR HB3 . 15120 1 109 . 1 1 12 12 TYR HD2 H 1 6.27 0.02 . . . . . . 99 TYR HD2 . 15120 1 110 . 1 1 12 12 TYR HE1 H 1 7.21 0.02 . . . . . . 99 TYR HE1 . 15120 1 111 . 1 1 12 12 TYR CA C 13 51.8 0.2 . . . . . . 99 TYR CA . 15120 1 112 . 1 1 12 12 TYR CB C 13 39.3 0.2 . . . . . . 99 TYR CB . 15120 1 113 . 1 1 12 12 TYR N N 15 117.5 0.2 . . . . . . 99 TYR N . 15120 1 114 . 1 1 13 13 ARG H H 1 8.15 0.02 . . . . . . 100 ARG H . 15120 1 115 . 1 1 13 13 ARG HA H 1 4.27 0.02 . . . . . . 100 ARG HA . 15120 1 116 . 1 1 13 13 ARG HB2 H 1 2.09 0.02 . . . . . . 100 ARG HB2 . 15120 1 117 . 1 1 13 13 ARG HB3 H 1 1.96 0.02 . . . . . . 100 ARG HB3 . 15120 1 118 . 1 1 13 13 ARG HG2 H 1 1.5 0.02 . . . . . . 100 ARG HG2 . 15120 1 119 . 1 1 13 13 ARG HG3 H 1 1.68 0.02 . . . . . . 100 ARG HG3 . 15120 1 120 . 1 1 13 13 ARG HD2 H 1 3.22 0.02 . . . . . . 100 ARG HD2 . 15120 1 121 . 1 1 13 13 ARG CA C 13 51.7 0.2 . . . . . . 100 ARG CA . 15120 1 122 . 1 1 13 13 ARG CB C 13 32.0 0.2 . . . . . . 100 ARG CB . 15120 1 123 . 1 1 13 13 ARG CG C 13 30.13 0.2 . . . . . . 100 ARG CG . 15120 1 124 . 1 1 13 13 ARG CD C 13 39.58 0.2 . . . . . . 100 ARG CD . 15120 1 125 . 1 1 13 13 ARG N N 15 119.2 0.2 . . . . . . 100 ARG N . 15120 1 126 . 1 1 14 14 ILE H H 1 8.32 0.02 . . . . . . 101 ILE H . 15120 1 127 . 1 1 14 14 ILE HA H 1 4.71 0.02 . . . . . . 101 ILE HA . 15120 1 128 . 1 1 14 14 ILE HB H 1 1.54 0.02 . . . . . . 101 ILE HB . 15120 1 129 . 1 1 14 14 ILE HG12 H 1 1.35 0.02 . . . . . . 101 ILE HG12 . 15120 1 130 . 1 1 14 14 ILE HG21 H 1 0.1771 0.02 . . . . . . 101 ILE HG2 . 15120 1 131 . 1 1 14 14 ILE HG22 H 1 0.1771 0.02 . . . . . . 101 ILE HG2 . 15120 1 132 . 1 1 14 14 ILE HG23 H 1 0.1771 0.02 . . . . . . 101 ILE HG2 . 15120 1 133 . 1 1 14 14 ILE HD11 H 1 0.86 0.02 . . . . . . 101 ILE HD1 . 15120 1 134 . 1 1 14 14 ILE HD12 H 1 0.86 0.02 . . . . . . 101 ILE HD1 . 15120 1 135 . 1 1 14 14 ILE HD13 H 1 0.86 0.02 . . . . . . 101 ILE HD1 . 15120 1 136 . 1 1 14 14 ILE CA C 13 58.6 0.2 . . . . . . 101 ILE CA . 15120 1 137 . 1 1 14 14 ILE CB C 13 34.3 0.2 . . . . . . 101 ILE CB . 15120 1 138 . 1 1 14 14 ILE CG1 C 13 25.45 0.2 . . . . . . 101 ILE CG1 . 15120 1 139 . 1 1 14 14 ILE CG2 C 13 14.5 0.2 . . . . . . 101 ILE CG2 . 15120 1 140 . 1 1 14 14 ILE CD1 C 13 11.32 0.2 . . . . . . 101 ILE CD1 . 15120 1 141 . 1 1 14 14 ILE N N 15 128.2 0.2 . . . . . . 101 ILE N . 15120 1 142 . 1 1 15 15 VAL H H 1 9.47 0.02 . . . . . . 102 VAL H . 15120 1 143 . 1 1 15 15 VAL HA H 1 3.29 0.02 . . . . . . 102 VAL HA . 15120 1 144 . 1 1 15 15 VAL HB H 1 1.94 0.02 . . . . . . 102 VAL HB . 15120 1 145 . 1 1 15 15 VAL HG11 H 1 0.89 0.02 . . . . . . 102 VAL HG1 . 15120 1 146 . 1 1 15 15 VAL HG12 H 1 0.89 0.02 . . . . . . 102 VAL HG1 . 15120 1 147 . 1 1 15 15 VAL HG13 H 1 0.89 0.02 . . . . . . 102 VAL HG1 . 15120 1 148 . 1 1 15 15 VAL HG21 H 1 0.86 0.02 . . . . . . 102 VAL HG2 . 15120 1 149 . 1 1 15 15 VAL HG22 H 1 0.86 0.02 . . . . . . 102 VAL HG2 . 15120 1 150 . 1 1 15 15 VAL HG23 H 1 0.86 0.02 . . . . . . 102 VAL HG2 . 15120 1 151 . 1 1 15 15 VAL CA C 13 63.2 0.2 . . . . . . 102 VAL CA . 15120 1 152 . 1 1 15 15 VAL CB C 13 30 0.2 . . . . . . 102 VAL CB . 15120 1 153 . 1 1 15 15 VAL CG1 C 13 20.68 0.2 . . . . . . 102 VAL CG1 . 15120 1 154 . 1 1 15 15 VAL CG2 C 13 18.37 0.2 . . . . . . 102 VAL CG2 . 15120 1 155 . 1 1 15 15 VAL N N 15 129.8 0.2 . . . . . . 102 VAL N . 15120 1 156 . 1 1 16 16 ASN H H 1 7.57 0.02 . . . . . . 103 ASN H . 15120 1 157 . 1 1 16 16 ASN HA H 1 4.68 0.02 . . . . . . 103 ASN HA . 15120 1 158 . 1 1 16 16 ASN HB2 H 1 3.05 0.02 . . . . . . 103 ASN HB2 . 15120 1 159 . 1 1 16 16 ASN HB3 H 1 2.82 0.02 . . . . . . 103 ASN HB3 . 15120 1 160 . 1 1 16 16 ASN HD21 H 1 6.80 0.02 . . . . . . 103 ASN HD21 . 15120 1 161 . 1 1 16 16 ASN HD22 H 1 7.45 0.02 . . . . . . 103 ASN HD22 . 15120 1 162 . 1 1 16 16 ASN CA C 13 56.2 0.2 . . . . . . 103 ASN CA . 15120 1 163 . 1 1 16 16 ASN CB C 13 36.3 0.2 . . . . . . 103 ASN CB . 15120 1 164 . 1 1 16 16 ASN N N 15 116.1 0.2 . . . . . . 103 ASN N . 15120 1 165 . 1 1 16 16 ASN ND2 N 15 112.9 0.2 . . . . . . 103 ASN ND2 . 15120 1 166 . 1 1 17 17 TYR H H 1 8.04 0.02 . . . . . . 104 TYR H . 15120 1 167 . 1 1 17 17 TYR HA H 1 4.09 0.02 . . . . . . 104 TYR HA . 15120 1 168 . 1 1 17 17 TYR HB2 H 1 2.91 0.02 . . . . . . 104 TYR HB2 . 15120 1 169 . 1 1 17 17 TYR CA C 13 57.0 0.2 . . . . . . 104 TYR CA . 15120 1 170 . 1 1 17 17 TYR CB C 13 37.8 0.2 . . . . . . 104 TYR CB . 15120 1 171 . 1 1 17 17 TYR N N 15 111.9 0.2 . . . . . . 104 TYR N . 15120 1 172 . 1 1 18 18 THR H H 1 8.42 0.02 . . . . . . 105 THR H . 15120 1 173 . 1 1 18 18 THR HA H 1 3.99 0.02 . . . . . . 105 THR HA . 15120 1 174 . 1 1 18 18 THR HB H 1 1.94 0.02 . . . . . . 105 THR HB . 15120 1 175 . 1 1 18 18 THR HG21 H 1 0.31 0.02 . . . . . . 105 THR HG2 . 15120 1 176 . 1 1 18 18 THR HG22 H 1 0.31 0.02 . . . . . . 105 THR HG2 . 15120 1 177 . 1 1 18 18 THR HG23 H 1 0.31 0.02 . . . . . . 105 THR HG2 . 15120 1 178 . 1 1 19 19 PRO HA H 1 4.50 0.02 . . . . . . 106 PRO HA . 15120 1 179 . 1 1 20 20 ASP H H 1 8.82 0.02 . . . . . . 107 ASP H . 15120 1 180 . 1 1 20 20 ASP HA H 1 4.06 0.02 . . . . . . 107 ASP HA . 15120 1 181 . 1 1 20 20 ASP HB2 H 1 2.61 0.02 . . . . . . 107 ASP HB2 . 15120 1 182 . 1 1 20 20 ASP HB3 H 1 2.91 0.02 . . . . . . 107 ASP HB3 . 15120 1 183 . 1 1 20 20 ASP CA C 13 53.8 0.2 . . . . . . 107 ASP CA . 15120 1 184 . 1 1 20 20 ASP CB C 13 38.7 0.2 . . . . . . 107 ASP CB . 15120 1 185 . 1 1 20 20 ASP N N 15 121.7 0.2 . . . . . . 107 ASP N . 15120 1 186 . 1 1 21 21 LEU H H 1 6.92 0.02 . . . . . . 108 LEU H . 15120 1 187 . 1 1 21 21 LEU HA H 1 4.77 0.02 . . . . . . 108 LEU HA . 15120 1 188 . 1 1 21 21 LEU HB2 H 1 1.07 0.02 . . . . . . 108 LEU HB2 . 15120 1 189 . 1 1 21 21 LEU HB3 H 1 1.47 0.02 . . . . . . 108 LEU HB3 . 15120 1 190 . 1 1 21 21 LEU HG H 1 0.44 0.02 . . . . . . 108 LEU HG . 15120 1 191 . 1 1 21 21 LEU HD11 H 1 1.01 0.02 . . . . . . 108 LEU HD1 . 15120 1 192 . 1 1 21 21 LEU HD12 H 1 1.01 0.02 . . . . . . 108 LEU HD1 . 15120 1 193 . 1 1 21 21 LEU HD13 H 1 1.01 0.02 . . . . . . 108 LEU HD1 . 15120 1 194 . 1 1 21 21 LEU HD21 H 1 0.41 0.02 . . . . . . 108 LEU HD2 . 15120 1 195 . 1 1 21 21 LEU HD22 H 1 0.41 0.02 . . . . . . 108 LEU HD2 . 15120 1 196 . 1 1 21 21 LEU HD23 H 1 0.41 0.02 . . . . . . 108 LEU HD2 . 15120 1 197 . 1 1 21 21 LEU CA C 13 48.4 0.2 . . . . . . 108 LEU CA . 15120 1 198 . 1 1 21 21 LEU CB C 13 44.5 0.2 . . . . . . 108 LEU CB . 15120 1 199 . 1 1 21 21 LEU CG C 13 23.56 0.2 . . . . . . 108 LEU CG . 15120 1 200 . 1 1 21 21 LEU CD1 C 13 21.84 0.2 . . . . . . 108 LEU CD1 . 15120 1 201 . 1 1 21 21 LEU N N 15 116.5 0.2 . . . . . . 108 LEU N . 15120 1 202 . 1 1 22 22 PRO HA H 1 4.38 0.02 . . . . . . 109 PRO HA . 15120 1 203 . 1 1 22 22 PRO HB2 H 1 2.34 0.02 . . . . . . 109 PRO HB2 . 15120 1 204 . 1 1 22 22 PRO HB3 H 1 1.95 0.02 . . . . . . 109 PRO HB3 . 15120 1 205 . 1 1 22 22 PRO CA C 13 59.4 0.2 . . . . . . 109 PRO CA . 15120 1 206 . 1 1 22 22 PRO CB C 13 29.2 0.2 . . . . . . 109 PRO CB . 15120 1 207 . 1 1 22 22 PRO CG C 13 25.24 0.2 . . . . . . 109 PRO CG . 15120 1 208 . 1 1 22 22 PRO CD C 13 50.87 0.2 . . . . . . 109 PRO CD . 15120 1 209 . 1 1 23 23 LYS H H 1 8.58 0.02 . . . . . . 110 LYS H . 15120 1 210 . 1 1 23 23 LYS HA H 1 3.79 0.02 . . . . . . 110 LYS HA . 15120 1 211 . 1 1 23 23 LYS HB2 H 1 1.34 0.02 . . . . . . 110 LYS HB2 . 15120 1 212 . 1 1 23 23 LYS HB3 H 1 1.25 0.02 . . . . . . 110 LYS HB3 . 15120 1 213 . 1 1 23 23 LYS HG2 H 1 0.79 0.02 . . . . . . 110 LYS HG2 . 15120 1 214 . 1 1 23 23 LYS HG3 H 1 0.55 0.02 . . . . . . 110 LYS HG3 . 15120 1 215 . 1 1 23 23 LYS HD2 H 1 1.14 0.02 . . . . . . 110 LYS HD2 . 15120 1 216 . 1 1 23 23 LYS HD3 H 1 1.02 0.02 . . . . . . 110 LYS HD3 . 15120 1 217 . 1 1 23 23 LYS HE2 H 1 2.61 0.02 . . . . . . 110 LYS HE2 . 15120 1 218 . 1 1 23 23 LYS HE3 H 1 2.52 0.02 . . . . . . 110 LYS HE3 . 15120 1 219 . 1 1 23 23 LYS CA C 13 57.9 0.2 . . . . . . 110 LYS CA . 15120 1 220 . 1 1 23 23 LYS CB C 13 29.4 0.2 . . . . . . 110 LYS CB . 15120 1 221 . 1 1 23 23 LYS CG C 13 21.6 0.2 . . . . . . 110 LYS CG . 15120 1 222 . 1 1 23 23 LYS CD C 13 26.51 0.2 . . . . . . 110 LYS CD . 15120 1 223 . 1 1 23 23 LYS CE C 13 39.17 0.2 . . . . . . 110 LYS CE . 15120 1 224 . 1 1 23 23 LYS N N 15 123.8 0.2 . . . . . . 110 LYS N . 15120 1 225 . 1 1 24 24 ASP H H 1 8.45 0.02 . . . . . . 111 ASP H . 15120 1 226 . 1 1 24 24 ASP HA H 1 4.22 0.02 . . . . . . 111 ASP HA . 15120 1 227 . 1 1 24 24 ASP HB2 H 1 2.55 0.02 . . . . . . 111 ASP HB2 . 15120 1 228 . 1 1 24 24 ASP HB3 H 1 2.69 0.02 . . . . . . 111 ASP HB3 . 15120 1 229 . 1 1 24 24 ASP CA C 13 53.9 0.2 . . . . . . 111 ASP CA . 15120 1 230 . 1 1 24 24 ASP CB C 13 37.1 0.2 . . . . . . 111 ASP CB . 15120 1 231 . 1 1 24 24 ASP N N 15 113.6 0.2 . . . . . . 111 ASP N . 15120 1 232 . 1 1 25 25 ALA H H 1 7.26 0.02 . . . . . . 112 ALA H . 15120 1 233 . 1 1 25 25 ALA HA H 1 4.21 0.02 . . . . . . 112 ALA HA . 15120 1 234 . 1 1 25 25 ALA HB1 H 1 1.47 0.02 . . . . . . 112 ALA HB . 15120 1 235 . 1 1 25 25 ALA HB2 H 1 1.47 0.02 . . . . . . 112 ALA HB . 15120 1 236 . 1 1 25 25 ALA HB3 H 1 1.47 0.02 . . . . . . 112 ALA HB . 15120 1 237 . 1 1 25 25 ALA CA C 13 51.5 0.2 . . . . . . 112 ALA CA . 15120 1 238 . 1 1 25 25 ALA CB C 13 16.2 0.2 . . . . . . 112 ALA CB . 15120 1 239 . 1 1 25 25 ALA N N 15 122.4 0.2 . . . . . . 112 ALA N . 15120 1 240 . 1 1 26 26 VAL H H 1 7.47 0.02 . . . . . . 113 VAL H . 15120 1 241 . 1 1 26 26 VAL HA H 1 3.63 0.02 . . . . . . 113 VAL HA . 15120 1 242 . 1 1 26 26 VAL HB H 1 1.94 0.02 . . . . . . 113 VAL HB . 15120 1 243 . 1 1 26 26 VAL HG11 H 1 0.41 0.02 . . . . . . 113 VAL HG1 . 15120 1 244 . 1 1 26 26 VAL HG12 H 1 0.41 0.02 . . . . . . 113 VAL HG1 . 15120 1 245 . 1 1 26 26 VAL HG13 H 1 0.41 0.02 . . . . . . 113 VAL HG1 . 15120 1 246 . 1 1 26 26 VAL HG21 H 1 0.59 0.02 . . . . . . 113 VAL HG2 . 15120 1 247 . 1 1 26 26 VAL HG22 H 1 0.59 0.02 . . . . . . 113 VAL HG2 . 15120 1 248 . 1 1 26 26 VAL HG23 H 1 0.59 0.02 . . . . . . 113 VAL HG2 . 15120 1 249 . 1 1 26 26 VAL CA C 13 62.7 0.2 . . . . . . 113 VAL CA . 15120 1 250 . 1 1 26 26 VAL CB C 13 28.6 0.2 . . . . . . 113 VAL CB . 15120 1 251 . 1 1 26 26 VAL CG1 C 13 18.85 0.2 . . . . . . 113 VAL CG1 . 15120 1 252 . 1 1 26 26 VAL N N 15 121.7 0.2 . . . . . . 113 VAL N . 15120 1 253 . 1 1 27 27 ASP H H 1 8.49 0.02 . . . . . . 114 ASP H . 15120 1 254 . 1 1 27 27 ASP HA H 1 4.07 0.02 . . . . . . 114 ASP HA . 15120 1 255 . 1 1 27 27 ASP HB2 H 1 2.51 0.02 . . . . . . 114 ASP HB2 . 15120 1 256 . 1 1 27 27 ASP HB3 H 1 2.58 0.02 . . . . . . 114 ASP HB3 . 15120 1 257 . 1 1 27 27 ASP CA C 13 55.7 0.2 . . . . . . 114 ASP CA . 15120 1 258 . 1 1 27 27 ASP CB C 13 37.1 0.2 . . . . . . 114 ASP CB . 15120 1 259 . 1 1 27 27 ASP N N 15 119.3 0.2 . . . . . . 114 ASP N . 15120 1 260 . 1 1 28 28 SER H H 1 8.00 0.02 . . . . . . 115 SER H . 15120 1 261 . 1 1 28 28 SER HA H 1 4.12 0.02 . . . . . . 115 SER HA . 15120 1 262 . 1 1 28 28 SER HB2 H 1 3.44 0.02 . . . . . . 115 SER HB2 . 15120 1 263 . 1 1 28 28 SER HB3 H 1 3.64 0.02 . . . . . . 115 SER HB3 . 15120 1 264 . 1 1 28 28 SER CA C 13 58.8 0.2 . . . . . . 115 SER CA . 15120 1 265 . 1 1 28 28 SER CB C 13 60.5 0.2 . . . . . . 115 SER CB . 15120 1 266 . 1 1 28 28 SER N N 15 112.5 0.2 . . . . . . 115 SER N . 15120 1 267 . 1 1 29 29 ALA H H 1 7.63 0.02 . . . . . . 116 ALA H . 15120 1 268 . 1 1 29 29 ALA HA H 1 3.94 0.02 . . . . . . 116 ALA HA . 15120 1 269 . 1 1 29 29 ALA HB1 H 1 1.32 0.02 . . . . . . 116 ALA HB . 15120 1 270 . 1 1 29 29 ALA HB2 H 1 1.32 0.02 . . . . . . 116 ALA HB . 15120 1 271 . 1 1 29 29 ALA HB3 H 1 1.32 0.02 . . . . . . 116 ALA HB . 15120 1 272 . 1 1 29 29 ALA CA C 13 52.9 0.2 . . . . . . 116 ALA CA . 15120 1 273 . 1 1 29 29 ALA CB C 13 15.5 0.2 . . . . . . 116 ALA CB . 15120 1 274 . 1 1 29 29 ALA N N 15 124.1 0.2 . . . . . . 116 ALA N . 15120 1 275 . 1 1 30 30 VAL H H 1 7.94 0.02 . . . . . . 117 VAL H . 15120 1 276 . 1 1 30 30 VAL HA H 1 3.13 0.02 . . . . . . 117 VAL HA . 15120 1 277 . 1 1 30 30 VAL HB H 1 2.38 0.02 . . . . . . 117 VAL HB . 15120 1 278 . 1 1 30 30 VAL HG11 H 1 0.63 0.02 . . . . . . 117 VAL HG1 . 15120 1 279 . 1 1 30 30 VAL HG12 H 1 0.63 0.02 . . . . . . 117 VAL HG1 . 15120 1 280 . 1 1 30 30 VAL HG13 H 1 0.63 0.02 . . . . . . 117 VAL HG1 . 15120 1 281 . 1 1 30 30 VAL HG21 H 1 0.41 0.02 . . . . . . 117 VAL HG2 . 15120 1 282 . 1 1 30 30 VAL HG22 H 1 0.41 0.02 . . . . . . 117 VAL HG2 . 15120 1 283 . 1 1 30 30 VAL HG23 H 1 0.41 0.02 . . . . . . 117 VAL HG2 . 15120 1 284 . 1 1 30 30 VAL CA C 13 64.3 0.2 . . . . . . 117 VAL CA . 15120 1 285 . 1 1 30 30 VAL CB C 13 28.7 0.2 . . . . . . 117 VAL CB . 15120 1 286 . 1 1 30 30 VAL CG1 C 13 19.47 0.2 . . . . . . 117 VAL CG1 . 15120 1 287 . 1 1 30 30 VAL CG2 C 13 19.4 0.2 . . . . . . 117 VAL CG2 . 15120 1 288 . 1 1 30 30 VAL N N 15 115.7 0.2 . . . . . . 117 VAL N . 15120 1 289 . 1 1 31 31 GLU H H 1 8.33 0.02 . . . . . . 118 GLU H . 15120 1 290 . 1 1 31 31 GLU HA H 1 3.58 0.02 . . . . . . 118 GLU HA . 15120 1 291 . 1 1 31 31 GLU HB2 H 1 2.07 0.02 . . . . . . 118 GLU HB2 . 15120 1 292 . 1 1 31 31 GLU HB3 H 1 1.95 0.02 . . . . . . 118 GLU HB3 . 15120 1 293 . 1 1 31 31 GLU HG2 H 1 2.10 0.02 . . . . . . 118 GLU HG2 . 15120 1 294 . 1 1 31 31 GLU HG3 H 1 2.36 0.02 . . . . . . 118 GLU HG3 . 15120 1 295 . 1 1 31 31 GLU CA C 13 57.5 0.2 . . . . . . 118 GLU CA . 15120 1 296 . 1 1 31 31 GLU CB C 13 26.9 0.2 . . . . . . 118 GLU CB . 15120 1 297 . 1 1 31 31 GLU CG C 13 33.99 0.2 . . . . . . 118 GLU CG . 15120 1 298 . 1 1 31 31 GLU N N 15 118 0.2 . . . . . . 118 GLU N . 15120 1 299 . 1 1 32 32 LYS H H 1 8.23 0.02 . . . . . . 119 LYS H . 15120 1 300 . 1 1 32 32 LYS HA H 1 3.81 0.02 . . . . . . 119 LYS HA . 15120 1 301 . 1 1 32 32 LYS HB2 H 1 1.85 0.02 . . . . . . 119 LYS HB2 . 15120 1 302 . 1 1 32 32 LYS HB3 H 1 2.09 0.02 . . . . . . 119 LYS HB3 . 15120 1 303 . 1 1 32 32 LYS HG2 H 1 0.90 0.02 . . . . . . 119 LYS HG2 . 15120 1 304 . 1 1 32 32 LYS HG3 H 1 1.22 0.02 . . . . . . 119 LYS HG3 . 15120 1 305 . 1 1 32 32 LYS HD2 H 1 1.054 0.02 . . . . . . 119 LYS HD2 . 15120 1 306 . 1 1 32 32 LYS HD3 H 1 1.07 0.02 . . . . . . 119 LYS HD3 . 15120 1 307 . 1 1 32 32 LYS HE2 H 1 2.35 0.02 . . . . . . 119 LYS HE2 . 15120 1 308 . 1 1 32 32 LYS HE3 H 1 2.40 0.02 . . . . . . 119 LYS HE3 . 15120 1 309 . 1 1 32 32 LYS CA C 13 56.8 0.2 . . . . . . 119 LYS CA . 15120 1 310 . 1 1 32 32 LYS CB C 13 29.5 0.2 . . . . . . 119 LYS CB . 15120 1 311 . 1 1 32 32 LYS CG C 13 26.19 0.2 . . . . . . 119 LYS CG . 15120 1 312 . 1 1 32 32 LYS CD C 13 23.17 0.2 . . . . . . 119 LYS CD . 15120 1 313 . 1 1 32 32 LYS CE C 13 39.09 0.2 . . . . . . 119 LYS CE . 15120 1 314 . 1 1 32 32 LYS N N 15 119.1 0.2 . . . . . . 119 LYS N . 15120 1 315 . 1 1 33 33 ALA H H 1 8.03 0.02 . . . . . . 120 ALA H . 15120 1 316 . 1 1 33 33 ALA HA H 1 4.50 0.02 . . . . . . 120 ALA HA . 15120 1 317 . 1 1 33 33 ALA HB1 H 1 0.75 0.02 . . . . . . 120 ALA HB . 15120 1 318 . 1 1 33 33 ALA HB2 H 1 0.75 0.02 . . . . . . 120 ALA HB . 15120 1 319 . 1 1 33 33 ALA HB3 H 1 0.75 0.02 . . . . . . 120 ALA HB . 15120 1 320 . 1 1 33 33 ALA CA C 13 52.6 0.2 . . . . . . 120 ALA CA . 15120 1 321 . 1 1 33 33 ALA CB C 13 16.3 0.2 . . . . . . 120 ALA CB . 15120 1 322 . 1 1 33 33 ALA N N 15 123.3 0.2 . . . . . . 120 ALA N . 15120 1 323 . 1 1 35 35 LYS H H 1 7.78 0.02 . . . . . . 122 LYS H . 15120 1 324 . 1 1 35 35 LYS HA H 1 3.97 0.02 . . . . . . 122 LYS HA . 15120 1 325 . 1 1 35 35 LYS HB2 H 1 1.90 0.02 . . . . . . 122 LYS HB2 . 15120 1 326 . 1 1 35 35 LYS HB3 H 1 2.02 0.02 . . . . . . 122 LYS HB3 . 15120 1 327 . 1 1 35 35 LYS HG2 H 1 1.39 0.02 . . . . . . 122 LYS HG2 . 15120 1 328 . 1 1 35 35 LYS HG3 H 1 1.52 0.02 . . . . . . 122 LYS HG3 . 15120 1 329 . 1 1 35 35 LYS HD2 H 1 1.63 0.02 . . . . . . 122 LYS HD2 . 15120 1 330 . 1 1 35 35 LYS HE2 H 1 2.78 0.02 . . . . . . 122 LYS HE2 . 15120 1 331 . 1 1 35 35 LYS CA C 13 56.2 0.2 . . . . . . 122 LYS CA . 15120 1 332 . 1 1 35 35 LYS CB C 13 29.3 0.2 . . . . . . 122 LYS CB . 15120 1 333 . 1 1 35 35 LYS CG C 13 22.34 0.2 . . . . . . 122 LYS CG . 15120 1 334 . 1 1 35 35 LYS CD C 13 26.07 0.2 . . . . . . 122 LYS CD . 15120 1 335 . 1 1 35 35 LYS CE C 13 37.48 0.2 . . . . . . 122 LYS CE . 15120 1 336 . 1 1 35 35 LYS N N 15 118.9 0.2 . . . . . . 122 LYS N . 15120 1 337 . 1 1 36 36 VAL H H 1 7.35 0.02 . . . . . . 123 VAL H . 15120 1 338 . 1 1 36 36 VAL HA H 1 3.46 0.02 . . . . . . 123 VAL HA . 15120 1 339 . 1 1 36 36 VAL HB H 1 1.36 0.02 . . . . . . 123 VAL HB . 15120 1 340 . 1 1 36 36 VAL HG11 H 1 0.64 0.02 . . . . . . 123 VAL HG1 . 15120 1 341 . 1 1 36 36 VAL HG12 H 1 0.64 0.02 . . . . . . 123 VAL HG1 . 15120 1 342 . 1 1 36 36 VAL HG13 H 1 0.64 0.02 . . . . . . 123 VAL HG1 . 15120 1 343 . 1 1 36 36 VAL HG21 H 1 0.79 0.02 . . . . . . 123 VAL HG2 . 15120 1 344 . 1 1 36 36 VAL HG22 H 1 0.79 0.02 . . . . . . 123 VAL HG2 . 15120 1 345 . 1 1 36 36 VAL HG23 H 1 0.79 0.02 . . . . . . 123 VAL HG2 . 15120 1 346 . 1 1 36 36 VAL CA C 13 63.5 0.2 . . . . . . 123 VAL CA . 15120 1 347 . 1 1 36 36 VAL CB C 13 28.4 0.2 . . . . . . 123 VAL CB . 15120 1 348 . 1 1 36 36 VAL CG1 C 13 21.29 0.2 . . . . . . 123 VAL CG1 . 15120 1 349 . 1 1 36 36 VAL CG2 C 13 18.67 0.2 . . . . . . 123 VAL CG2 . 15120 1 350 . 1 1 36 36 VAL N N 15 115.1 0.2 . . . . . . 123 VAL N . 15120 1 351 . 1 1 37 37 TRP H H 1 6.58 0.02 . . . . . . 124 TRP H . 15120 1 352 . 1 1 37 37 TRP HA H 1 4.84 0.02 . . . . . . 124 TRP HA . 15120 1 353 . 1 1 37 37 TRP HB2 H 1 2.92 0.02 . . . . . . 124 TRP HB2 . 15120 1 354 . 1 1 37 37 TRP HB3 H 1 3.09 0.02 . . . . . . 124 TRP HB3 . 15120 1 355 . 1 1 37 37 TRP HD1 H 1 7.47 0.02 . . . . . . 124 TRP HD1 . 15120 1 356 . 1 1 37 37 TRP HE1 H 1 9.89 0.02 . . . . . . 124 TRP HE1 . 15120 1 357 . 1 1 37 37 TRP HZ2 H 1 7.04 0.02 . . . . . . 124 TRP HZ2 . 15120 1 358 . 1 1 37 37 TRP CA C 13 54.8 0.2 . . . . . . 124 TRP CA . 15120 1 359 . 1 1 37 37 TRP CB C 13 27.1 0.2 . . . . . . 124 TRP CB . 15120 1 360 . 1 1 37 37 TRP N N 15 117.2 0.2 . . . . . . 124 TRP N . 15120 1 361 . 1 1 37 37 TRP NE1 N 15 126.2 0.2 . . . . . . 124 TRP NE1 . 15120 1 362 . 1 1 38 38 GLU H H 1 8.43 0.02 . . . . . . 125 GLU H . 15120 1 363 . 1 1 38 38 GLU HA H 1 4.72 0.02 . . . . . . 125 GLU HA . 15120 1 364 . 1 1 38 38 GLU HB2 H 1 1.99 0.02 . . . . . . 125 GLU HB2 . 15120 1 365 . 1 1 38 38 GLU HG2 H 1 2.916 0.02 . . . . . . 125 GLU HG2 . 15120 1 366 . 1 1 38 38 GLU N N 15 121.4 0.2 . . . . . . 125 GLU N . 15120 1 367 . 1 1 39 39 GLU H H 1 7.74 0.02 . . . . . . 126 GLU H . 15120 1 368 . 1 1 39 39 GLU HA H 1 4.09 0.02 . . . . . . 126 GLU HA . 15120 1 369 . 1 1 39 39 GLU HB2 H 1 2.27 0.02 . . . . . . 126 GLU HB2 . 15120 1 370 . 1 1 39 39 GLU HB3 H 1 2.04 0.02 . . . . . . 126 GLU HB3 . 15120 1 371 . 1 1 39 39 GLU HG2 H 1 2.55 0.02 . . . . . . 126 GLU HG2 . 15120 1 372 . 1 1 39 39 GLU N N 15 113.4 0.2 . . . . . . 126 GLU N . 15120 1 373 . 1 1 40 40 VAL H H 1 7.02 0.02 . . . . . . 127 VAL H . 15120 1 374 . 1 1 40 40 VAL HA H 1 4.80 0.02 . . . . . . 127 VAL HA . 15120 1 375 . 1 1 40 40 VAL HB H 1 2.58 0.02 . . . . . . 127 VAL HB . 15120 1 376 . 1 1 40 40 VAL HG11 H 1 1.11 0.02 . . . . . . 127 VAL HG1 . 15120 1 377 . 1 1 40 40 VAL HG12 H 1 1.11 0.02 . . . . . . 127 VAL HG1 . 15120 1 378 . 1 1 40 40 VAL HG13 H 1 1.11 0.02 . . . . . . 127 VAL HG1 . 15120 1 379 . 1 1 40 40 VAL HG21 H 1 0.8 0.02 . . . . . . 127 VAL HG2 . 15120 1 380 . 1 1 40 40 VAL HG22 H 1 0.8 0.02 . . . . . . 127 VAL HG2 . 15120 1 381 . 1 1 40 40 VAL HG23 H 1 0.8 0.02 . . . . . . 127 VAL HG2 . 15120 1 382 . 1 1 40 40 VAL N N 15 106.2 0.2 . . . . . . 127 VAL N . 15120 1 383 . 1 1 41 41 THR H H 1 7.3 0.02 . . . . . . 128 THR H . 15120 1 384 . 1 1 41 41 THR HA H 1 5.42 0.02 . . . . . . 128 THR HA . 15120 1 385 . 1 1 41 41 THR HB H 1 4.20 0.02 . . . . . . 128 THR HB . 15120 1 386 . 1 1 41 41 THR HG21 H 1 1.437 0.02 . . . . . . 128 THR HG2 . 15120 1 387 . 1 1 41 41 THR HG22 H 1 1.437 0.02 . . . . . . 128 THR HG2 . 15120 1 388 . 1 1 41 41 THR HG23 H 1 1.437 0.02 . . . . . . 128 THR HG2 . 15120 1 389 . 1 1 41 41 THR CA C 13 57.4 0.2 . . . . . . 128 THR CA . 15120 1 390 . 1 1 41 41 THR CB C 13 69.5 0.2 . . . . . . 128 THR CB . 15120 1 391 . 1 1 41 41 THR CG2 C 13 21.76 0.2 . . . . . . 128 THR CG2 . 15120 1 392 . 1 1 41 41 THR N N 15 108.9 0.2 . . . . . . 128 THR N . 15120 1 393 . 1 1 42 42 PRO HA H 1 5.33 0.02 . . . . . . 129 PRO HA . 15120 1 394 . 1 1 42 42 PRO HB2 H 1 2.06 0.02 . . . . . . 129 PRO HB2 . 15120 1 395 . 1 1 43 43 LEU H H 1 7.25 0.02 . . . . . . 130 LEU H . 15120 1 396 . 1 1 43 43 LEU HA H 1 4.39 0.02 . . . . . . 130 LEU HA . 15120 1 397 . 1 1 43 43 LEU HB2 H 1 1.50 0.02 . . . . . . 130 LEU HB2 . 15120 1 398 . 1 1 43 43 LEU HB3 H 1 1.59 0.02 . . . . . . 130 LEU HB3 . 15120 1 399 . 1 1 43 43 LEU HG H 1 1.27 0.02 . . . . . . 130 LEU HG . 15120 1 400 . 1 1 43 43 LEU HD11 H 1 0.43 0.02 . . . . . . 130 LEU HD1 . 15120 1 401 . 1 1 43 43 LEU HD12 H 1 0.43 0.02 . . . . . . 130 LEU HD1 . 15120 1 402 . 1 1 43 43 LEU HD13 H 1 0.43 0.02 . . . . . . 130 LEU HD1 . 15120 1 403 . 1 1 43 43 LEU HD21 H 1 0.1565 0.02 . . . . . . 130 LEU HD2 . 15120 1 404 . 1 1 43 43 LEU HD22 H 1 0.1565 0.02 . . . . . . 130 LEU HD2 . 15120 1 405 . 1 1 43 43 LEU HD23 H 1 0.1565 0.02 . . . . . . 130 LEU HD2 . 15120 1 406 . 1 1 43 43 LEU CA C 13 52.1 0.2 . . . . . . 130 LEU CA . 15120 1 407 . 1 1 43 43 LEU CB C 13 39.8 0.2 . . . . . . 130 LEU CB . 15120 1 408 . 1 1 43 43 LEU CG C 13 23.83 0.2 . . . . . . 130 LEU CG . 15120 1 409 . 1 1 43 43 LEU CD1 C 13 22.17 0.2 . . . . . . 130 LEU CD1 . 15120 1 410 . 1 1 43 43 LEU CD2 C 13 20.89 0.2 . . . . . . 130 LEU CD2 . 15120 1 411 . 1 1 43 43 LEU N N 15 118.5 0.2 . . . . . . 130 LEU N . 15120 1 412 . 1 1 44 44 THR H H 1 8.00 0.02 . . . . . . 131 THR H . 15120 1 413 . 1 1 44 44 THR HA H 1 4.43 0.02 . . . . . . 131 THR HA . 15120 1 414 . 1 1 44 44 THR HB H 1 4.02 0.02 . . . . . . 131 THR HB . 15120 1 415 . 1 1 44 44 THR HG21 H 1 0.9978 0.02 . . . . . . 131 THR HG2 . 15120 1 416 . 1 1 44 44 THR HG22 H 1 0.9978 0.02 . . . . . . 131 THR HG2 . 15120 1 417 . 1 1 44 44 THR HG23 H 1 0.9978 0.02 . . . . . . 131 THR HG2 . 15120 1 418 . 1 1 44 44 THR CA C 13 57.3 0.2 . . . . . . 131 THR CA . 15120 1 419 . 1 1 44 44 THR CB C 13 69.6 0.2 . . . . . . 131 THR CB . 15120 1 420 . 1 1 44 44 THR CG2 C 13 18.73 0.2 . . . . . . 131 THR CG2 . 15120 1 421 . 1 1 44 44 THR N N 15 110.2 0.2 . . . . . . 131 THR N . 15120 1 422 . 1 1 45 45 PHE H H 1 8.21 0.02 . . . . . . 132 PHE H . 15120 1 423 . 1 1 45 45 PHE HA H 1 5.64 0.02 . . . . . . 132 PHE HA . 15120 1 424 . 1 1 45 45 PHE HB2 H 1 2.73 0.02 . . . . . . 132 PHE HB2 . 15120 1 425 . 1 1 45 45 PHE HB3 H 1 2.75 0.02 . . . . . . 132 PHE HB3 . 15120 1 426 . 1 1 45 45 PHE HD1 H 1 6.964 0.02 . . . . . . 132 PHE HD1 . 15120 1 427 . 1 1 45 45 PHE HE1 H 1 6.747 0.02 . . . . . . 132 PHE HE1 . 15120 1 428 . 1 1 45 45 PHE CA C 13 53.4 0.2 . . . . . . 132 PHE CA . 15120 1 429 . 1 1 45 45 PHE CB C 13 40.7 0.2 . . . . . . 132 PHE CB . 15120 1 430 . 1 1 45 45 PHE N N 15 117.3 0.2 . . . . . . 132 PHE N . 15120 1 431 . 1 1 46 46 SER H H 1 8.67 0.02 . . . . . . 133 SER H . 15120 1 432 . 1 1 46 46 SER HA H 1 4.74 0.02 . . . . . . 133 SER HA . 15120 1 433 . 1 1 46 46 SER HB2 H 1 3.58 0.02 . . . . . . 133 SER HB2 . 15120 1 434 . 1 1 46 46 SER HB3 H 1 3.80 0.02 . . . . . . 133 SER HB3 . 15120 1 435 . 1 1 46 46 SER CA C 13 54.6 0.2 . . . . . . 133 SER CA . 15120 1 436 . 1 1 46 46 SER CB C 13 62.7 0.2 . . . . . . 133 SER CB . 15120 1 437 . 1 1 46 46 SER N N 15 116.7 0.2 . . . . . . 133 SER N . 15120 1 438 . 1 1 47 47 ARG H H 1 8.54 0.02 . . . . . . 134 ARG H . 15120 1 439 . 1 1 47 47 ARG HA H 1 4.60 0.02 . . . . . . 134 ARG HA . 15120 1 440 . 1 1 47 47 ARG HB2 H 1 1.24 0.02 . . . . . . 134 ARG HB2 . 15120 1 441 . 1 1 47 47 ARG HB3 H 1 1.42 0.02 . . . . . . 134 ARG HB3 . 15120 1 442 . 1 1 47 47 ARG HD2 H 1 2.74 0.02 . . . . . . 134 ARG HD2 . 15120 1 443 . 1 1 47 47 ARG HE H 1 6.11 0.02 . . . . . . 134 ARG HE . 15120 1 444 . 1 1 47 47 ARG N N 15 125.1 0.2 . . . . . . 134 ARG N . 15120 1 445 . 1 1 48 48 LEU H H 1 8.45 0.02 . . . . . . 135 LEU H . 15120 1 446 . 1 1 48 48 LEU HA H 1 4.58 0.02 . . . . . . 135 LEU HA . 15120 1 447 . 1 1 48 48 LEU HB2 H 1 1.50 0.02 . . . . . . 135 LEU HB2 . 15120 1 448 . 1 1 48 48 LEU HB3 H 1 1.15 0.02 . . . . . . 135 LEU HB3 . 15120 1 449 . 1 1 48 48 LEU HG H 1 0.7837 0.02 . . . . . . 135 LEU HG . 15120 1 450 . 1 1 48 48 LEU HD11 H 1 -0.171 0.02 . . . . . . 135 LEU HD1 . 15120 1 451 . 1 1 48 48 LEU HD12 H 1 -0.171 0.02 . . . . . . 135 LEU HD1 . 15120 1 452 . 1 1 48 48 LEU HD13 H 1 -0.171 0.02 . . . . . . 135 LEU HD1 . 15120 1 453 . 1 1 48 48 LEU HD21 H 1 -0.594 0.02 . . . . . . 135 LEU HD2 . 15120 1 454 . 1 1 48 48 LEU HD22 H 1 -0.594 0.02 . . . . . . 135 LEU HD2 . 15120 1 455 . 1 1 48 48 LEU HD23 H 1 -0.594 0.02 . . . . . . 135 LEU HD2 . 15120 1 456 . 1 1 48 48 LEU CA C 13 50.2 0.2 . . . . . . 135 LEU CA . 15120 1 457 . 1 1 48 48 LEU CB C 13 42.7 0.2 . . . . . . 135 LEU CB . 15120 1 458 . 1 1 48 48 LEU CG C 13 24.62 0.2 . . . . . . 135 LEU CG . 15120 1 459 . 1 1 48 48 LEU CD1 C 13 22.33 0.2 . . . . . . 135 LEU CD1 . 15120 1 460 . 1 1 48 48 LEU CD2 C 13 20.13 0.2 . . . . . . 135 LEU CD2 . 15120 1 461 . 1 1 48 48 LEU N N 15 125.2 0.2 . . . . . . 135 LEU N . 15120 1 462 . 1 1 49 49 TYR H H 1 9.20 0.02 . . . . . . 136 TYR H . 15120 1 463 . 1 1 49 49 TYR HA H 1 4.33 0.02 . . . . . . 136 TYR HA . 15120 1 464 . 1 1 49 49 TYR HB2 H 1 3.15 0.02 . . . . . . 136 TYR HB2 . 15120 1 465 . 1 1 49 49 TYR HB3 H 1 2.93 0.02 . . . . . . 136 TYR HB3 . 15120 1 466 . 1 1 49 49 TYR HD2 H 1 7.072 0.02 . . . . . . 136 TYR HD2 . 15120 1 467 . 1 1 49 49 TYR HE1 H 1 6.809 0.02 . . . . . . 136 TYR HE1 . 15120 1 468 . 1 1 49 49 TYR CA C 13 55.5 0.2 . . . . . . 136 TYR CA . 15120 1 469 . 1 1 49 49 TYR CB C 13 36.3 0.2 . . . . . . 136 TYR CB . 15120 1 470 . 1 1 49 49 TYR N N 15 118.9 0.2 . . . . . . 136 TYR N . 15120 1 471 . 1 1 50 50 GLU H H 1 7.49 0.02 . . . . . . 137 GLU H . 15120 1 472 . 1 1 50 50 GLU HA H 1 4.68 0.02 . . . . . . 137 GLU HA . 15120 1 473 . 1 1 50 50 GLU HB2 H 1 1.82 0.02 . . . . . . 137 GLU HB2 . 15120 1 474 . 1 1 50 50 GLU HB3 H 1 1.99 0.02 . . . . . . 137 GLU HB3 . 15120 1 475 . 1 1 50 50 GLU HG2 H 1 1.98 0.02 . . . . . . 137 GLU HG2 . 15120 1 476 . 1 1 50 50 GLU HG3 H 1 2.07 0.02 . . . . . . 137 GLU HG3 . 15120 1 477 . 1 1 50 50 GLU CA C 13 51.8 0.2 . . . . . . 137 GLU CA . 15120 1 478 . 1 1 50 50 GLU CB C 13 30.1 0.2 . . . . . . 137 GLU CB . 15120 1 479 . 1 1 50 50 GLU CG C 13 32.34 0.2 . . . . . . 137 GLU CG . 15120 1 480 . 1 1 50 50 GLU N N 15 116.6 0.2 . . . . . . 137 GLU N . 15120 1 481 . 1 1 51 51 GLY H H 1 8.50 0.02 . . . . . . 138 GLY H . 15120 1 482 . 1 1 51 51 GLY HA2 H 1 3.95 0.02 . . . . . . 138 GLY HA2 . 15120 1 483 . 1 1 51 51 GLY CA C 13 41.9 0.2 . . . . . . 138 GLY CA . 15120 1 484 . 1 1 51 51 GLY N N 15 108.3 0.2 . . . . . . 138 GLY N . 15120 1 485 . 1 1 52 52 GLU H H 1 8.16 0.02 . . . . . . 139 GLU H . 15120 1 486 . 1 1 52 52 GLU HA H 1 4.19 0.02 . . . . . . 139 GLU HA . 15120 1 487 . 1 1 52 52 GLU HB2 H 1 2.02 0.02 . . . . . . 139 GLU HB2 . 15120 1 488 . 1 1 52 52 GLU HG2 H 1 2.138 0.02 . . . . . . 139 GLU HG2 . 15120 1 489 . 1 1 52 52 GLU HG3 H 1 2.067 0.02 . . . . . . 139 GLU HG3 . 15120 1 490 . 1 1 52 52 GLU CA C 13 53.6 0.2 . . . . . . 139 GLU CA . 15120 1 491 . 1 1 52 52 GLU CB C 13 26.9 0.2 . . . . . . 139 GLU CB . 15120 1 492 . 1 1 52 52 GLU CG C 13 33.4 0.2 . . . . . . 139 GLU CG . 15120 1 493 . 1 1 52 52 GLU N N 15 119 0.2 . . . . . . 139 GLU N . 15120 1 494 . 1 1 53 53 ALA H H 1 7.98 0.02 . . . . . . 140 ALA H . 15120 1 495 . 1 1 53 53 ALA HA H 1 4.36 0.02 . . . . . . 140 ALA HA . 15120 1 496 . 1 1 53 53 ALA HB1 H 1 1.1 0.02 . . . . . . 140 ALA HB . 15120 1 497 . 1 1 53 53 ALA HB2 H 1 1.1 0.02 . . . . . . 140 ALA HB . 15120 1 498 . 1 1 53 53 ALA HB3 H 1 1.1 0.02 . . . . . . 140 ALA HB . 15120 1 499 . 1 1 53 53 ALA CA C 13 46.9 0.2 . . . . . . 140 ALA CA . 15120 1 500 . 1 1 53 53 ALA CB C 13 19.0 0.2 . . . . . . 140 ALA CB . 15120 1 501 . 1 1 53 53 ALA N N 15 131.5 0.2 . . . . . . 140 ALA N . 15120 1 502 . 1 1 54 54 ASP H H 1 8.27 0.02 . . . . . . 141 ASP H . 15120 1 503 . 1 1 54 54 ASP HA H 1 4.43 0.02 . . . . . . 141 ASP HA . 15120 1 504 . 1 1 54 54 ASP CA C 13 56.6 0.2 . . . . . . 141 ASP CA . 15120 1 505 . 1 1 54 54 ASP CB C 13 38.6 0.2 . . . . . . 141 ASP CB . 15120 1 506 . 1 1 54 54 ASP N N 15 121.8 0.2 . . . . . . 141 ASP N . 15120 1 507 . 1 1 55 55 ILE H H 1 8.43 0.02 . . . . . . 142 ILE H . 15120 1 508 . 1 1 55 55 ILE HA H 1 4.37 0.02 . . . . . . 142 ILE HA . 15120 1 509 . 1 1 55 55 ILE HB H 1 1.78 0.02 . . . . . . 142 ILE HB . 15120 1 510 . 1 1 55 55 ILE HG21 H 1 0.89 0.02 . . . . . . 142 ILE HG2 . 15120 1 511 . 1 1 55 55 ILE HG22 H 1 0.89 0.02 . . . . . . 142 ILE HG2 . 15120 1 512 . 1 1 55 55 ILE HG23 H 1 0.89 0.02 . . . . . . 142 ILE HG2 . 15120 1 513 . 1 1 55 55 ILE HD11 H 1 0.80 0.02 . . . . . . 142 ILE HD1 . 15120 1 514 . 1 1 55 55 ILE HD12 H 1 0.80 0.02 . . . . . . 142 ILE HD1 . 15120 1 515 . 1 1 55 55 ILE HD13 H 1 0.80 0.02 . . . . . . 142 ILE HD1 . 15120 1 516 . 1 1 55 55 ILE CA C 13 57.9 0.2 . . . . . . 142 ILE CA . 15120 1 517 . 1 1 55 55 ILE CB C 13 36.3 0.2 . . . . . . 142 ILE CB . 15120 1 518 . 1 1 55 55 ILE CG1 C 13 24.03 0.2 . . . . . . 142 ILE CG1 . 15120 1 519 . 1 1 55 55 ILE CG2 C 13 14.07 0.2 . . . . . . 142 ILE CG2 . 15120 1 520 . 1 1 55 55 ILE CD1 C 13 10.49 0.2 . . . . . . 142 ILE CD1 . 15120 1 521 . 1 1 55 55 ILE N N 15 123.5 0.2 . . . . . . 142 ILE N . 15120 1 522 . 1 1 56 56 MET H H 1 7.23 0.02 . . . . . . 143 MET H . 15120 1 523 . 1 1 56 56 MET HA H 1 4.21 0.02 . . . . . . 143 MET HA . 15120 1 524 . 1 1 56 56 MET HB2 H 1 1.85 0.02 . . . . . . 143 MET HB2 . 15120 1 525 . 1 1 56 56 MET HB3 H 1 1.97 0.02 . . . . . . 143 MET HB3 . 15120 1 526 . 1 1 56 56 MET HE1 H 1 2.574 0.02 . . . . . . 143 MET HE . 15120 1 527 . 1 1 56 56 MET HE2 H 1 2.574 0.02 . . . . . . 143 MET HE . 15120 1 528 . 1 1 56 56 MET HE3 H 1 2.574 0.02 . . . . . . 143 MET HE . 15120 1 529 . 1 1 56 56 MET CA C 13 50.5 0.2 . . . . . . 143 MET CA . 15120 1 530 . 1 1 56 56 MET CB C 13 30.8 0.2 . . . . . . 143 MET CB . 15120 1 531 . 1 1 56 56 MET N N 15 126.4 0.2 . . . . . . 143 MET N . 15120 1 532 . 1 1 57 57 ILE H H 1 9.17 0.02 . . . . . . 144 ILE H . 15120 1 533 . 1 1 57 57 ILE HA H 1 5.3 0.02 . . . . . . 144 ILE HA . 15120 1 534 . 1 1 57 57 ILE HB H 1 1.76 0.02 . . . . . . 144 ILE HB . 15120 1 535 . 1 1 57 57 ILE HG12 H 1 1.70 0.02 . . . . . . 144 ILE HG12 . 15120 1 536 . 1 1 57 57 ILE HG13 H 1 1.07 0.02 . . . . . . 144 ILE HG13 . 15120 1 537 . 1 1 57 57 ILE HG21 H 1 0.77 0.02 . . . . . . 144 ILE HG2 . 15120 1 538 . 1 1 57 57 ILE HG22 H 1 0.77 0.02 . . . . . . 144 ILE HG2 . 15120 1 539 . 1 1 57 57 ILE HG23 H 1 0.77 0.02 . . . . . . 144 ILE HG2 . 15120 1 540 . 1 1 57 57 ILE HD11 H 1 0.58 0.02 . . . . . . 144 ILE HD1 . 15120 1 541 . 1 1 57 57 ILE HD12 H 1 0.58 0.02 . . . . . . 144 ILE HD1 . 15120 1 542 . 1 1 57 57 ILE HD13 H 1 0.58 0.02 . . . . . . 144 ILE HD1 . 15120 1 543 . 1 1 57 57 ILE CA C 13 58.3 0.2 . . . . . . 144 ILE CA . 15120 1 544 . 1 1 57 57 ILE CB C 13 36.8 0.2 . . . . . . 144 ILE CB . 15120 1 545 . 1 1 57 57 ILE CG1 C 13 26.2 0.2 . . . . . . 144 ILE CG1 . 15120 1 546 . 1 1 57 57 ILE CG2 C 13 14.33 0.2 . . . . . . 144 ILE CG2 . 15120 1 547 . 1 1 57 57 ILE CD1 C 13 13.55 0.2 . . . . . . 144 ILE CD1 . 15120 1 548 . 1 1 57 57 ILE N N 15 128.6 0.2 . . . . . . 144 ILE N . 15120 1 549 . 1 1 58 58 SER H H 1 8.51 0.02 . . . . . . 145 SER H . 15120 1 550 . 1 1 58 58 SER HA H 1 4.96 0.02 . . . . . . 145 SER HA . 15120 1 551 . 1 1 58 58 SER HB2 H 1 3.67 0.02 . . . . . . 145 SER HB2 . 15120 1 552 . 1 1 58 58 SER HB3 H 1 3.17 0.02 . . . . . . 145 SER HB3 . 15120 1 553 . 1 1 58 58 SER CA C 13 54.5 0.2 . . . . . . 145 SER CA . 15120 1 554 . 1 1 58 58 SER CB C 13 63.5 0.2 . . . . . . 145 SER CB . 15120 1 555 . 1 1 58 58 SER N N 15 118.2 0.2 . . . . . . 145 SER N . 15120 1 556 . 1 1 59 59 PHE H H 1 9.43 0.02 . . . . . . 146 PHE H . 15120 1 557 . 1 1 59 59 PHE HA H 1 5.23 0.02 . . . . . . 146 PHE HA . 15120 1 558 . 1 1 59 59 PHE HB2 H 1 2.74 0.02 . . . . . . 146 PHE HB2 . 15120 1 559 . 1 1 59 59 PHE HB3 H 1 2.65 0.02 . . . . . . 146 PHE HB3 . 15120 1 560 . 1 1 59 59 PHE CA C 13 53.7 0.2 . . . . . . 146 PHE CA . 15120 1 561 . 1 1 59 59 PHE CB C 13 39.1 0.2 . . . . . . 146 PHE CB . 15120 1 562 . 1 1 59 59 PHE N N 15 120 0.2 . . . . . . 146 PHE N . 15120 1 563 . 1 1 60 60 ALA H H 1 9.26 0.02 . . . . . . 147 ALA H . 15120 1 564 . 1 1 60 60 ALA HA H 1 4.76 0.02 . . . . . . 147 ALA HA . 15120 1 565 . 1 1 60 60 ALA HB1 H 1 0.98 0.02 . . . . . . 147 ALA HB . 15120 1 566 . 1 1 60 60 ALA HB2 H 1 0.98 0.02 . . . . . . 147 ALA HB . 15120 1 567 . 1 1 60 60 ALA HB3 H 1 0.98 0.02 . . . . . . 147 ALA HB . 15120 1 568 . 1 1 60 60 ALA CA C 13 48.3 0.2 . . . . . . 147 ALA CA . 15120 1 569 . 1 1 60 60 ALA CB C 13 20.5 0.2 . . . . . . 147 ALA CB . 15120 1 570 . 1 1 60 60 ALA N N 15 125.5 0.2 . . . . . . 147 ALA N . 15120 1 571 . 1 1 61 61 VAL H H 1 8.16 0.02 . . . . . . 148 VAL H . 15120 1 572 . 1 1 61 61 VAL HA H 1 4.73 0.02 . . . . . . 148 VAL HA . 15120 1 573 . 1 1 61 61 VAL HB H 1 2.12 0.02 . . . . . . 148 VAL HB . 15120 1 574 . 1 1 61 61 VAL HG11 H 1 0.79 0.02 . . . . . . 148 VAL HG1 . 15120 1 575 . 1 1 61 61 VAL HG12 H 1 0.79 0.02 . . . . . . 148 VAL HG1 . 15120 1 576 . 1 1 61 61 VAL HG13 H 1 0.79 0.02 . . . . . . 148 VAL HG1 . 15120 1 577 . 1 1 61 61 VAL HG21 H 1 0.83 0.02 . . . . . . 148 VAL HG2 . 15120 1 578 . 1 1 61 61 VAL HG22 H 1 0.83 0.02 . . . . . . 148 VAL HG2 . 15120 1 579 . 1 1 61 61 VAL HG23 H 1 0.83 0.02 . . . . . . 148 VAL HG2 . 15120 1 580 . 1 1 61 61 VAL N N 15 111.5 0.2 . . . . . . 148 VAL N . 15120 1 581 . 1 1 62 62 ARG H H 1 9.61 0.02 . . . . . . 149 ARG H . 15120 1 582 . 1 1 62 62 ARG HA H 1 4.70 0.02 . . . . . . 149 ARG HA . 15120 1 583 . 1 1 62 62 ARG HB2 H 1 2.10 0.02 . . . . . . 149 ARG HB2 . 15120 1 584 . 1 1 62 62 ARG HB3 H 1 2.25 0.02 . . . . . . 149 ARG HB3 . 15120 1 585 . 1 1 62 62 ARG HG2 H 1 1.54 0.02 . . . . . . 149 ARG HG2 . 15120 1 586 . 1 1 62 62 ARG HG3 H 1 1.82 0.02 . . . . . . 149 ARG HG3 . 15120 1 587 . 1 1 62 62 ARG HD2 H 1 3.179 0.02 . . . . . . 149 ARG HD2 . 15120 1 588 . 1 1 62 62 ARG CA C 13 52.5 0.2 . . . . . . 149 ARG CA . 15120 1 589 . 1 1 62 62 ARG CB C 13 26.5 0.2 . . . . . . 149 ARG CB . 15120 1 590 . 1 1 62 62 ARG N N 15 117.3 0.2 . . . . . . 149 ARG N . 15120 1 591 . 1 1 63 63 GLU H H 1 7.55 0.02 . . . . . . 150 GLU H . 15120 1 592 . 1 1 63 63 GLU HA H 1 4.06 0.02 . . . . . . 150 GLU HA . 15120 1 593 . 1 1 63 63 GLU HB2 H 1 1.94 0.02 . . . . . . 150 GLU HB2 . 15120 1 594 . 1 1 63 63 GLU HB3 H 1 2.01 0.02 . . . . . . 150 GLU HB3 . 15120 1 595 . 1 1 63 63 GLU HG2 H 1 2.263 0.02 . . . . . . 150 GLU HG2 . 15120 1 596 . 1 1 63 63 GLU HG3 H 1 2.533 0.02 . . . . . . 150 GLU HG3 . 15120 1 597 . 1 1 63 63 GLU CA C 13 55.4 0.2 . . . . . . 150 GLU CA . 15120 1 598 . 1 1 63 63 GLU CB C 13 27.8 0.2 . . . . . . 150 GLU CB . 15120 1 599 . 1 1 63 63 GLU CG C 13 34 0.2 . . . . . . 150 GLU CG . 15120 1 600 . 1 1 63 63 GLU N N 15 124.7 0.2 . . . . . . 150 GLU N . 15120 1 601 . 1 1 64 64 HIS H H 1 9.29 0.02 . . . . . . 151 HIS H . 15120 1 602 . 1 1 64 64 HIS HA H 1 4.20 0.02 . . . . . . 151 HIS HA . 15120 1 603 . 1 1 64 64 HIS HB2 H 1 2.95 0.02 . . . . . . 151 HIS HB2 . 15120 1 604 . 1 1 64 64 HIS HD2 H 1 6.763 0.02 . . . . . . 151 HIS HD2 . 15120 1 605 . 1 1 64 64 HIS CA C 13 60.4 0.2 . . . . . . 151 HIS CA . 15120 1 606 . 1 1 64 64 HIS CB C 13 31.8 0.2 . . . . . . 151 HIS CB . 15120 1 607 . 1 1 64 64 HIS N N 15 123.7 0.2 . . . . . . 151 HIS N . 15120 1 608 . 1 1 65 65 GLY H H 1 8.07 0.02 . . . . . . 152 GLY H . 15120 1 609 . 1 1 65 65 GLY HA2 H 1 3.88 0.02 . . . . . . 152 GLY HA2 . 15120 1 610 . 1 1 65 65 GLY CA C 13 53.3 0.2 . . . . . . 152 GLY CA . 15120 1 611 . 1 1 65 65 GLY N N 15 109 0.2 . . . . . . 152 GLY N . 15120 1 612 . 1 1 66 66 ASP H H 1 6.82 0.02 . . . . . . 153 ASP H . 15120 1 613 . 1 1 66 66 ASP HA H 1 4.69 0.02 . . . . . . 153 ASP HA . 15120 1 614 . 1 1 66 66 ASP HB2 H 1 2.91 0.02 . . . . . . 153 ASP HB2 . 15120 1 615 . 1 1 66 66 ASP HB3 H 1 2.71 0.02 . . . . . . 153 ASP HB3 . 15120 1 616 . 1 1 66 66 ASP CB C 13 41.4 0.2 . . . . . . 153 ASP CB . 15120 1 617 . 1 1 66 66 ASP N N 15 115.6 0.2 . . . . . . 153 ASP N . 15120 1 618 . 1 1 67 67 PHE H H 1 7.81 0.02 . . . . . . 154 PHE H . 15120 1 619 . 1 1 67 67 PHE HA H 1 4.05 0.02 . . . . . . 154 PHE HA . 15120 1 620 . 1 1 67 67 PHE HD1 H 1 6.43 0.02 . . . . . . 154 PHE HD1 . 15120 1 621 . 1 1 67 67 PHE N N 15 115.6 0.2 . . . . . . 154 PHE N . 15120 1 622 . 1 1 68 68 TYR H H 1 6.77 0.02 . . . . . . 155 TYR H . 15120 1 623 . 1 1 68 68 TYR HA H 1 4.45 0.02 . . . . . . 155 TYR HA . 15120 1 624 . 1 1 68 68 TYR HE1 H 1 7.06 0.02 . . . . . . 155 TYR HE1 . 15120 1 625 . 1 1 68 68 TYR N N 15 116.8 0.2 . . . . . . 155 TYR N . 15120 1 626 . 1 1 69 69 PRO HA H 1 3.92 0.02 . . . . . . 156 PRO HA . 15120 1 627 . 1 1 69 69 PRO HB2 H 1 2.75 0.02 . . . . . . 156 PRO HB2 . 15120 1 628 . 1 1 70 70 PHE H H 1 8.50 0.02 . . . . . . 157 PHE H . 15120 1 629 . 1 1 70 70 PHE HA H 1 3.99 0.02 . . . . . . 157 PHE HA . 15120 1 630 . 1 1 70 70 PHE HB2 H 1 2.99 0.02 . . . . . . 157 PHE HB2 . 15120 1 631 . 1 1 70 70 PHE HD1 H 1 6.601 0.02 . . . . . . 157 PHE HD1 . 15120 1 632 . 1 1 70 70 PHE HE1 H 1 7.202 0.02 . . . . . . 157 PHE HE1 . 15120 1 633 . 1 1 70 70 PHE N N 15 122.7 0.2 . . . . . . 157 PHE N . 15120 1 634 . 1 1 71 71 ASP H H 1 7.86 0.02 . . . . . . 158 ASP H . 15120 1 635 . 1 1 71 71 ASP HA H 1 4.02 0.02 . . . . . . 158 ASP HA . 15120 1 636 . 1 1 71 71 ASP HB2 H 1 2.67 0.02 . . . . . . 158 ASP HB2 . 15120 1 637 . 1 1 71 71 ASP CA C 13 50.8 0.2 . . . . . . 158 ASP CA . 15120 1 638 . 1 1 71 71 ASP CB C 13 37.5 0.2 . . . . . . 158 ASP CB . 15120 1 639 . 1 1 71 71 ASP N N 15 115.5 0.2 . . . . . . 158 ASP N . 15120 1 640 . 1 1 72 72 GLY H H 1 8.85 0.02 . . . . . . 159 GLY H . 15120 1 641 . 1 1 72 72 GLY HA2 H 1 3.33 0.02 . . . . . . 159 GLY HA2 . 15120 1 642 . 1 1 72 72 GLY CA C 13 42.0 0.2 . . . . . . 159 GLY CA . 15120 1 643 . 1 1 72 72 GLY N N 15 110.3 0.2 . . . . . . 159 GLY N . 15120 1 644 . 1 1 73 73 PRO HA H 1 3.94 0.02 . . . . . . 160 PRO HA . 15120 1 645 . 1 1 74 74 GLY H H 1 11.3 0.02 . . . . . . 161 GLY H . 15120 1 646 . 1 1 74 74 GLY HA2 H 1 3.86 0.02 . . . . . . 161 GLY HA2 . 15120 1 647 . 1 1 74 74 GLY CA C 13 40.6 0.2 . . . . . . 161 GLY CA . 15120 1 648 . 1 1 74 74 GLY N N 15 119.7 0.2 . . . . . . 161 GLY N . 15120 1 649 . 1 1 75 75 ASN H H 1 8.79 0.02 . . . . . . 162 ASN H . 15120 1 650 . 1 1 75 75 ASN HA H 1 3.84 0.02 . . . . . . 162 ASN HA . 15120 1 651 . 1 1 75 75 ASN HB2 H 1 2.56 0.02 . . . . . . 162 ASN HB2 . 15120 1 652 . 1 1 75 75 ASN HB3 H 1 3.16 0.02 . . . . . . 162 ASN HB3 . 15120 1 653 . 1 1 75 75 ASN HD21 H 1 6.902 0.02 . . . . . . 162 ASN HD21 . 15120 1 654 . 1 1 75 75 ASN HD22 H 1 7.462 0.02 . . . . . . 162 ASN HD22 . 15120 1 655 . 1 1 75 75 ASN CA C 13 52.8 0.2 . . . . . . 162 ASN CA . 15120 1 656 . 1 1 75 75 ASN CB C 13 36.5 0.2 . . . . . . 162 ASN CB . 15120 1 657 . 1 1 75 75 ASN N N 15 118.1 0.2 . . . . . . 162 ASN N . 15120 1 658 . 1 1 75 75 ASN ND2 N 15 114.1 0.2 . . . . . . 162 ASN ND2 . 15120 1 659 . 1 1 76 76 VAL H H 1 9.96 0.02 . . . . . . 163 VAL H . 15120 1 660 . 1 1 76 76 VAL HA H 1 3.51 0.02 . . . . . . 163 VAL HA . 15120 1 661 . 1 1 76 76 VAL HB H 1 2.20 0.02 . . . . . . 163 VAL HB . 15120 1 662 . 1 1 76 76 VAL HG11 H 1 1.126 0.02 . . . . . . 163 VAL HG1 . 15120 1 663 . 1 1 76 76 VAL HG12 H 1 1.126 0.02 . . . . . . 163 VAL HG1 . 15120 1 664 . 1 1 76 76 VAL HG13 H 1 1.126 0.02 . . . . . . 163 VAL HG1 . 15120 1 665 . 1 1 76 76 VAL HG21 H 1 0.8457 0.02 . . . . . . 163 VAL HG2 . 15120 1 666 . 1 1 76 76 VAL HG22 H 1 0.8457 0.02 . . . . . . 163 VAL HG2 . 15120 1 667 . 1 1 76 76 VAL HG23 H 1 0.8457 0.02 . . . . . . 163 VAL HG2 . 15120 1 668 . 1 1 76 76 VAL CA C 13 60.5 0.2 . . . . . . 163 VAL CA . 15120 1 669 . 1 1 76 76 VAL CB C 13 29.1 0.2 . . . . . . 163 VAL CB . 15120 1 670 . 1 1 76 76 VAL CG1 C 13 18 0.2 . . . . . . 163 VAL CG1 . 15120 1 671 . 1 1 76 76 VAL CG2 C 13 16.72 0.2 . . . . . . 163 VAL CG2 . 15120 1 672 . 1 1 76 76 VAL N N 15 125.1 0.2 . . . . . . 163 VAL N . 15120 1 673 . 1 1 77 77 LEU H H 1 8.44 0.02 . . . . . . 164 LEU H . 15120 1 674 . 1 1 77 77 LEU HA H 1 4.57 0.02 . . . . . . 164 LEU HA . 15120 1 675 . 1 1 77 77 LEU HB2 H 1 1.27 0.02 . . . . . . 164 LEU HB2 . 15120 1 676 . 1 1 77 77 LEU HG H 1 1.75 0.02 . . . . . . 164 LEU HG . 15120 1 677 . 1 1 77 77 LEU HD11 H 1 0.312 0.02 . . . . . . 164 LEU HD1 . 15120 1 678 . 1 1 77 77 LEU HD12 H 1 0.312 0.02 . . . . . . 164 LEU HD1 . 15120 1 679 . 1 1 77 77 LEU HD13 H 1 0.312 0.02 . . . . . . 164 LEU HD1 . 15120 1 680 . 1 1 77 77 LEU HD21 H 1 0.1345 0.02 . . . . . . 164 LEU HD2 . 15120 1 681 . 1 1 77 77 LEU HD22 H 1 0.1345 0.02 . . . . . . 164 LEU HD2 . 15120 1 682 . 1 1 77 77 LEU HD23 H 1 0.1345 0.02 . . . . . . 164 LEU HD2 . 15120 1 683 . 1 1 77 77 LEU N N 15 125.5 0.2 . . . . . . 164 LEU N . 15120 1 684 . 1 1 78 78 ALA H H 1 7.43 0.02 . . . . . . 165 ALA H . 15120 1 685 . 1 1 78 78 ALA HA H 1 3.14 0.02 . . . . . . 165 ALA HA . 15120 1 686 . 1 1 78 78 ALA HB1 H 1 1.68 0.02 . . . . . . 165 ALA HB . 15120 1 687 . 1 1 78 78 ALA HB2 H 1 1.68 0.02 . . . . . . 165 ALA HB . 15120 1 688 . 1 1 78 78 ALA HB3 H 1 1.68 0.02 . . . . . . 165 ALA HB . 15120 1 689 . 1 1 78 78 ALA CB C 13 15.6 0.2 . . . . . . 165 ALA CB . 15120 1 690 . 1 1 78 78 ALA N N 15 114.5 0.2 . . . . . . 165 ALA N . 15120 1 691 . 1 1 79 79 HIS H H 1 9.07 0.02 . . . . . . 166 HIS H . 15120 1 692 . 1 1 79 79 HIS HA H 1 4.45 0.02 . . . . . . 166 HIS HA . 15120 1 693 . 1 1 79 79 HIS HB2 H 1 2.92 0.02 . . . . . . 166 HIS HB2 . 15120 1 694 . 1 1 79 79 HIS HD2 H 1 8.201 0.02 . . . . . . 166 HIS HD2 . 15120 1 695 . 1 1 79 79 HIS CA C 13 51.4 0.2 . . . . . . 166 HIS CA . 15120 1 696 . 1 1 79 79 HIS CB C 13 27.0 0.2 . . . . . . 166 HIS CB . 15120 1 697 . 1 1 79 79 HIS N N 15 115.6 0.2 . . . . . . 166 HIS N . 15120 1 698 . 1 1 80 80 ALA H H 1 8.01 0.02 . . . . . . 167 ALA H . 15120 1 699 . 1 1 80 80 ALA HA H 1 4.56 0.02 . . . . . . 167 ALA HA . 15120 1 700 . 1 1 80 80 ALA HB1 H 1 2.09 0.02 . . . . . . 167 ALA HB . 15120 1 701 . 1 1 80 80 ALA HB2 H 1 2.09 0.02 . . . . . . 167 ALA HB . 15120 1 702 . 1 1 80 80 ALA HB3 H 1 2.09 0.02 . . . . . . 167 ALA HB . 15120 1 703 . 1 1 80 80 ALA CB C 13 16.4 0.2 . . . . . . 167 ALA CB . 15120 1 704 . 1 1 80 80 ALA N N 15 121.5 0.2 . . . . . . 167 ALA N . 15120 1 705 . 1 1 81 81 TYR H H 1 7.97 0.02 . . . . . . 168 TYR H . 15120 1 706 . 1 1 81 81 TYR HA H 1 4.39 0.02 . . . . . . 168 TYR HA . 15120 1 707 . 1 1 81 81 TYR HB2 H 1 2.62 0.02 . . . . . . 168 TYR HB2 . 15120 1 708 . 1 1 81 81 TYR HB3 H 1 2.77 0.02 . . . . . . 168 TYR HB3 . 15120 1 709 . 1 1 81 81 TYR HD1 H 1 6.68 0.02 . . . . . . 168 TYR HD1 . 15120 1 710 . 1 1 81 81 TYR HE1 H 1 6.238 0.02 . . . . . . 168 TYR HE1 . 15120 1 711 . 1 1 81 81 TYR CA C 13 55.3 0.2 . . . . . . 168 TYR CA . 15120 1 712 . 1 1 81 81 TYR CB C 13 36.0 0.2 . . . . . . 168 TYR CB . 15120 1 713 . 1 1 81 81 TYR N N 15 123.8 0.2 . . . . . . 168 TYR N . 15120 1 714 . 1 1 82 82 ALA H H 1 7.44 0.02 . . . . . . 169 ALA H . 15120 1 715 . 1 1 82 82 ALA HA H 1 4.7 0.02 . . . . . . 169 ALA HA . 15120 1 716 . 1 1 82 82 ALA N N 15 119.1 0.2 . . . . . . 169 ALA N . 15120 1 717 . 1 1 83 83 PRO HA H 1 4.13 0.02 . . . . . . 170 PRO HA . 15120 1 718 . 1 1 83 83 PRO HB2 H 1 1.85 0.02 . . . . . . 170 PRO HB2 . 15120 1 719 . 1 1 83 83 PRO HG2 H 1 1.713 0.02 . . . . . . 170 PRO HG2 . 15120 1 720 . 1 1 83 83 PRO HD2 H 1 3.511 0.02 . . . . . . 170 PRO HD2 . 15120 1 721 . 1 1 83 83 PRO CA C 13 60.7 0.2 . . . . . . 170 PRO CA . 15120 1 722 . 1 1 83 83 PRO CB C 13 29.3 0.2 . . . . . . 170 PRO CB . 15120 1 723 . 1 1 83 83 PRO CG C 13 24.68 0.2 . . . . . . 170 PRO CG . 15120 1 724 . 1 1 83 83 PRO CD C 13 47.46 0.2 . . . . . . 170 PRO CD . 15120 1 725 . 1 1 84 84 GLY H H 1 6.20 0.02 . . . . . . 171 GLY H . 15120 1 726 . 1 1 84 84 GLY HA2 H 1 4.67 0.02 . . . . . . 171 GLY HA2 . 15120 1 727 . 1 1 84 84 GLY CA C 13 43.6 0.2 . . . . . . 171 GLY CA . 15120 1 728 . 1 1 84 84 GLY N N 15 109.5 0.2 . . . . . . 171 GLY N . 15120 1 729 . 1 1 85 85 PRO HA H 1 4.71 0.02 . . . . . . 172 PRO HA . 15120 1 730 . 1 1 85 85 PRO HB2 H 1 1.94 0.02 . . . . . . 172 PRO HB2 . 15120 1 731 . 1 1 85 85 PRO HG2 H 1 1.77 0.02 . . . . . . 172 PRO HG2 . 15120 1 732 . 1 1 85 85 PRO HD2 H 1 3.45 0.02 . . . . . . 172 PRO HD2 . 15120 1 733 . 1 1 85 85 PRO HD3 H 1 3.74 0.02 . . . . . . 172 PRO HD3 . 15120 1 734 . 1 1 85 85 PRO CA C 13 60.3 0.2 . . . . . . 172 PRO CA . 15120 1 735 . 1 1 85 85 PRO CB C 13 29.2 0.2 . . . . . . 172 PRO CB . 15120 1 736 . 1 1 85 85 PRO CG C 13 24.53 0.2 . . . . . . 172 PRO CG . 15120 1 737 . 1 1 85 85 PRO CD C 13 48.37 0.2 . . . . . . 172 PRO CD . 15120 1 738 . 1 1 86 86 GLY H H 1 8.75 0.02 . . . . . . 173 GLY H . 15120 1 739 . 1 1 86 86 GLY HA2 H 1 3.76 0.02 . . . . . . 173 GLY HA2 . 15120 1 740 . 1 1 86 86 GLY CA C 13 42.7 0.2 . . . . . . 173 GLY CA . 15120 1 741 . 1 1 86 86 GLY N N 15 109.7 0.2 . . . . . . 173 GLY N . 15120 1 742 . 1 1 87 87 ILE H H 1 8.90 0.02 . . . . . . 174 ILE H . 15120 1 743 . 1 1 87 87 ILE HA H 1 4.03 0.02 . . . . . . 174 ILE HA . 15120 1 744 . 1 1 87 87 ILE HB H 1 1.73 0.02 . . . . . . 174 ILE HB1 . 15120 1 745 . 1 1 87 87 ILE HG12 H 1 1.32 0.02 . . . . . . 174 ILE HG12 . 15120 1 746 . 1 1 87 87 ILE HG13 H 1 1.04 0.02 . . . . . . 174 ILE HG13 . 15120 1 747 . 1 1 87 87 ILE HG21 H 1 0.78 0.02 . . . . . . 174 ILE HG2 . 15120 1 748 . 1 1 87 87 ILE HG22 H 1 0.78 0.02 . . . . . . 174 ILE HG2 . 15120 1 749 . 1 1 87 87 ILE HG23 H 1 0.78 0.02 . . . . . . 174 ILE HG2 . 15120 1 750 . 1 1 87 87 ILE HD11 H 1 0.71 0.02 . . . . . . 174 ILE HD1 . 15120 1 751 . 1 1 87 87 ILE HD12 H 1 0.71 0.02 . . . . . . 174 ILE HD1 . 15120 1 752 . 1 1 87 87 ILE HD13 H 1 0.71 0.02 . . . . . . 174 ILE HD1 . 15120 1 753 . 1 1 87 87 ILE CA C 13 58.7 0.2 . . . . . . 174 ILE CA . 15120 1 754 . 1 1 87 87 ILE CB C 13 35.9 0.2 . . . . . . 174 ILE CB . 15120 1 755 . 1 1 87 87 ILE CG1 C 13 24.46 0.2 . . . . . . 174 ILE CG1 . 15120 1 756 . 1 1 87 87 ILE CG2 C 13 14.63 0.2 . . . . . . 174 ILE CG2 . 15120 1 757 . 1 1 87 87 ILE CD1 C 13 10.44 0.2 . . . . . . 174 ILE CD1 . 15120 1 758 . 1 1 87 87 ILE N N 15 131.8 0.2 . . . . . . 174 ILE N . 15120 1 759 . 1 1 88 88 ASN H H 1 7.15 0.02 . . . . . . 175 ASN H . 15120 1 760 . 1 1 88 88 ASN HA H 1 4.39 0.02 . . . . . . 175 ASN HA . 15120 1 761 . 1 1 88 88 ASN HB2 H 1 2.06 0.02 . . . . . . 175 ASN HB2 . 15120 1 762 . 1 1 88 88 ASN HB3 H 1 2.27 0.02 . . . . . . 175 ASN HB3 . 15120 1 763 . 1 1 88 88 ASN HD21 H 1 6.77 0.02 . . . . . . 175 ASN HD21 . 15120 1 764 . 1 1 88 88 ASN HD22 H 1 7.376 0.02 . . . . . . 175 ASN HD22 . 15120 1 765 . 1 1 88 88 ASN CA C 13 53.6 0.2 . . . . . . 175 ASN CA . 15120 1 766 . 1 1 88 88 ASN CB C 13 33.1 0.2 . . . . . . 175 ASN CB . 15120 1 767 . 1 1 88 88 ASN N N 15 117.5 0.2 . . . . . . 175 ASN N . 15120 1 768 . 1 1 88 88 ASN ND2 N 15 112. 0.2 . . . . . . 175 ASN ND2 . 15120 1 769 . 1 1 89 89 GLY H H 1 8.09 0.02 . . . . . . 176 GLY H . 15120 1 770 . 1 1 89 89 GLY HA2 H 1 4.66 0.02 . . . . . . 176 GLY HA2 . 15120 1 771 . 1 1 89 89 GLY CA C 13 43.2 0.2 . . . . . . 176 GLY CA . 15120 1 772 . 1 1 89 89 GLY N N 15 120.4 0.2 . . . . . . 176 GLY N . 15120 1 773 . 1 1 90 90 ASP H H 1 7.76 0.02 . . . . . . 177 ASP H . 15120 1 774 . 1 1 90 90 ASP HA H 1 4.41 0.02 . . . . . . 177 ASP HA . 15120 1 775 . 1 1 90 90 ASP HB2 H 1 2.45 0.02 . . . . . . 177 ASP HB2 . 15120 1 776 . 1 1 90 90 ASP HB3 H 1 2.59 0.02 . . . . . . 177 ASP HB3 . 15120 1 777 . 1 1 90 90 ASP CA C 13 51.8 0.2 . . . . . . 177 ASP CA . 15120 1 778 . 1 1 90 90 ASP CB C 13 38.2 0.2 . . . . . . 177 ASP CB . 15120 1 779 . 1 1 90 90 ASP N N 15 123.8 0.2 . . . . . . 177 ASP N . 15120 1 780 . 1 1 91 91 ALA H H 1 8.21 0.02 . . . . . . 178 ALA H . 15120 1 781 . 1 1 91 91 ALA HA H 1 4.93 0.02 . . . . . . 178 ALA HA . 15120 1 782 . 1 1 91 91 ALA HB1 H 1 1.15 0.02 . . . . . . 178 ALA HB . 15120 1 783 . 1 1 91 91 ALA HB2 H 1 1.15 0.02 . . . . . . 178 ALA HB . 15120 1 784 . 1 1 91 91 ALA HB3 H 1 1.15 0.02 . . . . . . 178 ALA HB . 15120 1 785 . 1 1 91 91 ALA N N 15 122.4 0.2 . . . . . . 178 ALA N . 15120 1 786 . 1 1 92 92 HIS H H 1 9.19 0.02 . . . . . . 179 HIS H . 15120 1 787 . 1 1 92 92 HIS HA H 1 4.85 0.02 . . . . . . 179 HIS HA . 15120 1 788 . 1 1 92 92 HIS N N 15 120.3 0.2 . . . . . . 179 HIS N . 15120 1 789 . 1 1 93 93 PHE H H 1 8.81 0.02 . . . . . . 180 PHE H . 15120 1 790 . 1 1 93 93 PHE HA H 1 4.74 0.02 . . . . . . 180 PHE HA . 15120 1 791 . 1 1 93 93 PHE HB2 H 1 3.06 0.02 . . . . . . 180 PHE HB2 . 15120 1 792 . 1 1 93 93 PHE HD1 H 1 6.43 0.02 . . . . . . 180 PHE HD1 . 15120 1 793 . 1 1 93 93 PHE HD2 H 1 7.074 0.02 . . . . . . 180 PHE HD2 . 15120 1 794 . 1 1 93 93 PHE HE1 H 1 6.572 0.02 . . . . . . 180 PHE HE1 . 15120 1 795 . 1 1 93 93 PHE HE2 H 1 6.81 0.02 . . . . . . 180 PHE HE2 . 15120 1 796 . 1 1 93 93 PHE CA C 13 54.5 0.2 . . . . . . 180 PHE CA . 15120 1 797 . 1 1 93 93 PHE CB C 13 36.7 0.2 . . . . . . 180 PHE CB . 15120 1 798 . 1 1 93 93 PHE N N 15 123.5 0.2 . . . . . . 180 PHE N . 15120 1 799 . 1 1 94 94 ASP H H 1 8.11 0.02 . . . . . . 181 ASP H . 15120 1 800 . 1 1 94 94 ASP HA H 1 4.23 0.02 . . . . . . 181 ASP HA . 15120 1 801 . 1 1 94 94 ASP HB2 H 1 2.75 0.02 . . . . . . 181 ASP HB2 . 15120 1 802 . 1 1 94 94 ASP HB3 H 1 2.71 0.02 . . . . . . 181 ASP HB3 . 15120 1 803 . 1 1 94 94 ASP CA C 13 51.0 0.2 . . . . . . 181 ASP CA . 15120 1 804 . 1 1 94 94 ASP CB C 13 36.5 0.2 . . . . . . 181 ASP CB . 15120 1 805 . 1 1 94 94 ASP N N 15 121.8 0.2 . . . . . . 181 ASP N . 15120 1 806 . 1 1 95 95 ASP H H 1 9.79 0.02 . . . . . . 182 ASP H . 15120 1 807 . 1 1 95 95 ASP HA H 1 5.39 0.02 . . . . . . 182 ASP HA . 15120 1 808 . 1 1 95 95 ASP HB2 H 1 2.62 0.02 . . . . . . 182 ASP HB2 . 15120 1 809 . 1 1 95 95 ASP HB3 H 1 2.37 0.02 . . . . . . 182 ASP HB3 . 15120 1 810 . 1 1 95 95 ASP CA C 13 50.5 0.2 . . . . . . 182 ASP CA . 15120 1 811 . 1 1 95 95 ASP CB C 13 38.2 0.2 . . . . . . 182 ASP CB . 15120 1 812 . 1 1 95 95 ASP N N 15 128.3 0.2 . . . . . . 182 ASP N . 15120 1 813 . 1 1 96 96 ASP H H 1 9.22 0.02 . . . . . . 183 ASP H . 15120 1 814 . 1 1 96 96 ASP HA H 1 4.73 0.02 . . . . . . 183 ASP HA . 15120 1 815 . 1 1 96 96 ASP HB2 H 1 2.57 0.02 . . . . . . 183 ASP HB2 . 15120 1 816 . 1 1 96 96 ASP HB3 H 1 2.73 0.02 . . . . . . 183 ASP HB3 . 15120 1 817 . 1 1 96 96 ASP N N 15 123.8 0.2 . . . . . . 183 ASP N . 15120 1 818 . 1 1 97 97 GLU H H 1 7.20 0.02 . . . . . . 184 GLU H . 15120 1 819 . 1 1 97 97 GLU HA H 1 4.83 0.02 . . . . . . 184 GLU HA . 15120 1 820 . 1 1 97 97 GLU HB2 H 1 2.35 0.02 . . . . . . 184 GLU HB2 . 15120 1 821 . 1 1 97 97 GLU CA C 13 50.4 0.2 . . . . . . 184 GLU CA . 15120 1 822 . 1 1 97 97 GLU CB C 13 23.4 0.2 . . . . . . 184 GLU CB . 15120 1 823 . 1 1 97 97 GLU N N 15 115.9 0.2 . . . . . . 184 GLU N . 15120 1 824 . 1 1 98 98 GLN H H 1 8.38 0.02 . . . . . . 185 GLN H . 15120 1 825 . 1 1 98 98 GLN HA H 1 4.37 0.02 . . . . . . 185 GLN HA . 15120 1 826 . 1 1 98 98 GLN HB2 H 1 1.85 0.02 . . . . . . 185 GLN HB2 . 15120 1 827 . 1 1 98 98 GLN HB3 H 1 1.64 0.02 . . . . . . 185 GLN HB3 . 15120 1 828 . 1 1 98 98 GLN HE21 H 1 7.44 0.02 . . . . . . 185 GLN HE21 . 15120 1 829 . 1 1 98 98 GLN HE22 H 1 6.765 0.02 . . . . . . 185 GLN HE22 . 15120 1 830 . 1 1 98 98 GLN CA C 13 50.5 0.2 . . . . . . 185 GLN CA . 15120 1 831 . 1 1 98 98 GLN N N 15 126.3 0.2 . . . . . . 185 GLN N . 15120 1 832 . 1 1 98 98 GLN NE2 N 15 111.7 0.2 . . . . . . 185 GLN NE2 . 15120 1 833 . 1 1 99 99 TRP H H 1 9.58 0.02 . . . . . . 186 TRP H . 15120 1 834 . 1 1 99 99 TRP HA H 1 4.92 0.02 . . . . . . 186 TRP HA . 15120 1 835 . 1 1 99 99 TRP HB2 H 1 3.14 0.02 . . . . . . 186 TRP HB2 . 15120 1 836 . 1 1 99 99 TRP HD1 H 1 7.421 0.02 . . . . . . 186 TRP HD1 . 15120 1 837 . 1 1 99 99 TRP HE1 H 1 9.35 0.02 . . . . . . 186 TRP HE1 . 15120 1 838 . 1 1 99 99 TRP CA C 13 54.2 0.2 . . . . . . 186 TRP CA . 15120 1 839 . 1 1 99 99 TRP CB C 13 27.3 0.2 . . . . . . 186 TRP CB . 15120 1 840 . 1 1 99 99 TRP N N 15 131.2 0.2 . . . . . . 186 TRP N . 15120 1 841 . 1 1 99 99 TRP NE1 N 15 126 0.2 . . . . . . 186 TRP NE1 . 15120 1 842 . 1 1 100 100 THR H H 1 8.73 0.02 . . . . . . 187 THR H . 15120 1 843 . 1 1 100 100 THR HA H 1 4.75 0.02 . . . . . . 187 THR HA . 15120 1 844 . 1 1 100 100 THR HB H 1 4.38 0.02 . . . . . . 187 THR HB . 15120 1 845 . 1 1 100 100 THR HG21 H 1 0.9601 0.02 . . . . . . 187 THR HG2 . 15120 1 846 . 1 1 100 100 THR HG22 H 1 0.9601 0.02 . . . . . . 187 THR HG2 . 15120 1 847 . 1 1 100 100 THR HG23 H 1 0.9601 0.02 . . . . . . 187 THR HG2 . 15120 1 848 . 1 1 100 100 THR CA C 13 55.9 0.2 . . . . . . 187 THR CA . 15120 1 849 . 1 1 100 100 THR CB C 13 70.2 0.2 . . . . . . 187 THR CB . 15120 1 850 . 1 1 100 100 THR CG2 C 13 19.23 0.2 . . . . . . 187 THR CG2 . 15120 1 851 . 1 1 100 100 THR N N 15 110.9 0.2 . . . . . . 187 THR N . 15120 1 852 . 1 1 101 101 LYS H H 1 9.05 0.02 . . . . . . 188 LYS H . 15120 1 853 . 1 1 101 101 LYS HA H 1 4.38 0.02 . . . . . . 188 LYS HA . 15120 1 854 . 1 1 101 101 LYS HB2 H 1 1.72 0.02 . . . . . . 188 LYS HB2 . 15120 1 855 . 1 1 101 101 LYS HB3 H 1 1.84 0.02 . . . . . . 188 LYS HB3 . 15120 1 856 . 1 1 101 101 LYS HG2 H 1 1.307 0.02 . . . . . . 188 LYS HG2 . 15120 1 857 . 1 1 101 101 LYS HG3 H 1 1.396 0.02 . . . . . . 188 LYS HG3 . 15120 1 858 . 1 1 101 101 LYS HD2 H 1 1.57 0.02 . . . . . . 188 LYS HD2 . 15120 1 859 . 1 1 101 101 LYS HD3 H 1 1.585 0.02 . . . . . . 188 LYS HD3 . 15120 1 860 . 1 1 101 101 LYS HE2 H 1 2.82 0.02 . . . . . . 188 LYS HE2 . 15120 1 861 . 1 1 101 101 LYS HE3 H 1 2.88 0.02 . . . . . . 188 LYS HE3 . 15120 1 862 . 1 1 101 101 LYS CA C 13 54 0.2 . . . . . . 188 LYS CA . 15120 1 863 . 1 1 101 101 LYS CB C 13 30.5 0.2 . . . . . . 188 LYS CB . 15120 1 864 . 1 1 101 101 LYS CG C 13 21.75 0.2 . . . . . . 188 LYS CG . 15120 1 865 . 1 1 101 101 LYS CD C 13 26.65 0.2 . . . . . . 188 LYS CD . 15120 1 866 . 1 1 101 101 LYS CE C 13 39.34 0.2 . . . . . . 188 LYS CE . 15120 1 867 . 1 1 101 101 LYS N N 15 120 0.2 . . . . . . 188 LYS N . 15120 1 868 . 1 1 102 102 ASP H H 1 7.39 0.02 . . . . . . 189 ASP H . 15120 1 869 . 1 1 102 102 ASP HA H 1 4.74 0.02 . . . . . . 189 ASP HA . 15120 1 870 . 1 1 102 102 ASP HB2 H 1 3.30 0.02 . . . . . . 189 ASP HB2 . 15120 1 871 . 1 1 102 102 ASP HB3 H 1 2.68 0.02 . . . . . . 189 ASP HB3 . 15120 1 872 . 1 1 102 102 ASP CA C 13 49.8 0.2 . . . . . . 189 ASP CA . 15120 1 873 . 1 1 102 102 ASP CB C 13 39.1 0.2 . . . . . . 189 ASP CB . 15120 1 874 . 1 1 102 102 ASP N N 15 120.4 0.2 . . . . . . 189 ASP N . 15120 1 875 . 1 1 103 103 THR H H 1 7.77 0.02 . . . . . . 190 THR H . 15120 1 876 . 1 1 103 103 THR HA H 1 4.59 0.02 . . . . . . 190 THR HA . 15120 1 877 . 1 1 103 103 THR HB H 1 3.93 0.02 . . . . . . 190 THR HB . 15120 1 878 . 1 1 103 103 THR HG21 H 1 1.112 0.02 . . . . . . 190 THR HG2 . 15120 1 879 . 1 1 103 103 THR HG22 H 1 1.112 0.02 . . . . . . 190 THR HG2 . 15120 1 880 . 1 1 103 103 THR HG23 H 1 1.112 0.02 . . . . . . 190 THR HG2 . 15120 1 881 . 1 1 103 103 THR CA C 13 61.3 0.2 . . . . . . 190 THR CA . 15120 1 882 . 1 1 103 103 THR CB C 13 66.8 0.2 . . . . . . 190 THR CB . 15120 1 883 . 1 1 103 103 THR CG2 C 13 18.76 0.2 . . . . . . 190 THR CG2 . 15120 1 884 . 1 1 103 103 THR N N 15 128 0.2 . . . . . . 190 THR N . 15120 1 885 . 1 1 104 104 THR H H 1 8.17 0.02 . . . . . . 191 THR H . 15120 1 886 . 1 1 104 104 THR HA H 1 4.04 0.02 . . . . . . 191 THR HA . 15120 1 887 . 1 1 104 104 THR HB H 1 4.05 0.02 . . . . . . 191 THR HB . 15120 1 888 . 1 1 104 104 THR HG21 H 1 1.146 0.02 . . . . . . 191 THR HG2 . 15120 1 889 . 1 1 104 104 THR HG22 H 1 1.146 0.02 . . . . . . 191 THR HG2 . 15120 1 890 . 1 1 104 104 THR HG23 H 1 1.146 0.02 . . . . . . 191 THR HG2 . 15120 1 891 . 1 1 104 104 THR CA C 13 61.0 0.2 . . . . . . 191 THR CA . 15120 1 892 . 1 1 104 104 THR CB C 13 67.1 0.2 . . . . . . 191 THR CB . 15120 1 893 . 1 1 104 104 THR CG2 C 13 18.98 0.2 . . . . . . 191 THR CG2 . 15120 1 894 . 1 1 104 104 THR N N 15 114.6 0.2 . . . . . . 191 THR N . 15120 1 895 . 1 1 105 105 GLY H H 1 7.26 0.02 . . . . . . 192 GLY H . 15120 1 896 . 1 1 105 105 GLY HA2 H 1 3.40 0.02 . . . . . . 192 GLY HA2 . 15120 1 897 . 1 1 105 105 GLY CA C 13 42.3 0.2 . . . . . . 192 GLY CA . 15120 1 898 . 1 1 105 105 GLY N N 15 112.1 0.2 . . . . . . 192 GLY N . 15120 1 899 . 1 1 106 106 THR H H 1 8.53 0.02 . . . . . . 193 THR H . 15120 1 900 . 1 1 106 106 THR HA H 1 3.54 0.02 . . . . . . 193 THR HA . 15120 1 901 . 1 1 106 106 THR HB H 1 2.64 0.02 . . . . . . 193 THR HB . 15120 1 902 . 1 1 106 106 THR HG21 H 1 0.0539 0.02 . . . . . . 193 THR HG2 . 15120 1 903 . 1 1 106 106 THR HG22 H 1 0.0539 0.02 . . . . . . 193 THR HG2 . 15120 1 904 . 1 1 106 106 THR HG23 H 1 0.0539 0.02 . . . . . . 193 THR HG2 . 15120 1 905 . 1 1 106 106 THR CA C 13 59.8 0.2 . . . . . . 193 THR CA . 15120 1 906 . 1 1 106 106 THR CB C 13 65.0 0.2 . . . . . . 193 THR CB . 15120 1 907 . 1 1 106 106 THR CG2 C 13 21.63 0.2 . . . . . . 193 THR CG2 . 15120 1 908 . 1 1 106 106 THR N N 15 123.7 0.2 . . . . . . 193 THR N . 15120 1 909 . 1 1 107 107 ASN H H 1 8.22 0.02 . . . . . . 194 ASN H . 15120 1 910 . 1 1 107 107 ASN HA H 1 4.70 0.02 . . . . . . 194 ASN HA . 15120 1 911 . 1 1 107 107 ASN HB2 H 1 2.78 0.02 . . . . . . 194 ASN HB2 . 15120 1 912 . 1 1 107 107 ASN HD21 H 1 7.705 0.02 . . . . . . 194 ASN HD21 . 15120 1 913 . 1 1 107 107 ASN HD22 H 1 6.968 0.02 . . . . . . 194 ASN HD22 . 15120 1 914 . 1 1 107 107 ASN N N 15 126.1 0.2 . . . . . . 194 ASN N . 15120 1 915 . 1 1 107 107 ASN ND2 N 15 112.4 0.2 . . . . . . 194 ASN ND2 . 15120 1 916 . 1 1 108 108 LEU H H 1 7.94 0.02 . . . . . . 195 LEU H . 15120 1 917 . 1 1 108 108 LEU HA H 1 4.40 0.02 . . . . . . 195 LEU HA . 15120 1 918 . 1 1 108 108 LEU HB2 H 1 2.63 0.02 . . . . . . 195 LEU HB2 . 15120 1 919 . 1 1 108 108 LEU HB3 H 1 2.62 0.02 . . . . . . 195 LEU HB3 . 15120 1 920 . 1 1 108 108 LEU HG H 1 1.109 0.02 . . . . . . 195 LEU HG . 15120 1 921 . 1 1 108 108 LEU HD11 H 1 0.8375 0.02 . . . . . . 195 LEU HD1 . 15120 1 922 . 1 1 108 108 LEU HD12 H 1 0.8375 0.02 . . . . . . 195 LEU HD1 . 15120 1 923 . 1 1 108 108 LEU HD13 H 1 0.8375 0.02 . . . . . . 195 LEU HD1 . 15120 1 924 . 1 1 108 108 LEU HD21 H 1 -0.343 0.02 . . . . . . 195 LEU HD2 . 15120 1 925 . 1 1 108 108 LEU HD22 H 1 -0.343 0.02 . . . . . . 195 LEU HD2 . 15120 1 926 . 1 1 108 108 LEU HD23 H 1 -0.343 0.02 . . . . . . 195 LEU HD2 . 15120 1 927 . 1 1 108 108 LEU CB C 13 39.2 0.2 . . . . . . 195 LEU CB . 15120 1 928 . 1 1 108 108 LEU N N 15 128.1 0.2 . . . . . . 195 LEU N . 15120 1 929 . 1 1 109 109 PHE H H 1 8.33 0.02 . . . . . . 196 PHE H . 15120 1 930 . 1 1 109 109 PHE HA H 1 3.93 0.02 . . . . . . 196 PHE HA . 15120 1 931 . 1 1 109 109 PHE HB2 H 1 3.28 0.02 . . . . . . 196 PHE HB2 . 15120 1 932 . 1 1 109 109 PHE HB3 H 1 3.12 0.02 . . . . . . 196 PHE HB3 . 15120 1 933 . 1 1 109 109 PHE HD1 H 1 7.11 0.02 . . . . . . 196 PHE HD1 . 15120 1 934 . 1 1 109 109 PHE HE1 H 1 6.54 0.02 . . . . . . 196 PHE HE1 . 15120 1 935 . 1 1 109 109 PHE CA C 13 58.4 0.2 . . . . . . 196 PHE CA . 15120 1 936 . 1 1 109 109 PHE CB C 13 34.6 0.2 . . . . . . 196 PHE CB . 15120 1 937 . 1 1 109 109 PHE N N 15 119.1 0.2 . . . . . . 196 PHE N . 15120 1 938 . 1 1 110 110 LEU H H 1 8.61 0.02 . . . . . . 197 LEU H . 15120 1 939 . 1 1 110 110 LEU HA H 1 2.98 0.02 . . . . . . 197 LEU HA . 15120 1 940 . 1 1 110 110 LEU HB2 H 1 2.56 0.02 . . . . . . 197 LEU HB2 . 15120 1 941 . 1 1 110 110 LEU HB3 H 1 1.60 0.02 . . . . . . 197 LEU HB3 . 15120 1 942 . 1 1 110 110 LEU HG H 1 1.476 0.02 . . . . . . 197 LEU HG . 15120 1 943 . 1 1 110 110 LEU HD11 H 1 0.8412 0.02 . . . . . . 197 LEU HD1 . 15120 1 944 . 1 1 110 110 LEU HD12 H 1 0.8412 0.02 . . . . . . 197 LEU HD1 . 15120 1 945 . 1 1 110 110 LEU HD13 H 1 0.8412 0.02 . . . . . . 197 LEU HD1 . 15120 1 946 . 1 1 110 110 LEU HD21 H 1 0.509 0.02 . . . . . . 197 LEU HD2 . 15120 1 947 . 1 1 110 110 LEU HD22 H 1 0.509 0.02 . . . . . . 197 LEU HD2 . 15120 1 948 . 1 1 110 110 LEU HD23 H 1 0.509 0.02 . . . . . . 197 LEU HD2 . 15120 1 949 . 1 1 110 110 LEU CA C 13 55.3 0.2 . . . . . . 197 LEU CA . 15120 1 950 . 1 1 110 110 LEU CB C 13 40.1 0.2 . . . . . . 197 LEU CB . 15120 1 951 . 1 1 110 110 LEU N N 15 119.8 0.2 . . . . . . 197 LEU N . 15120 1 952 . 1 1 111 111 VAL H H 1 7.17 0.02 . . . . . . 198 VAL H . 15120 1 953 . 1 1 111 111 VAL HA H 1 3.88 0.02 . . . . . . 198 VAL HA . 15120 1 954 . 1 1 111 111 VAL HB H 1 2.20 0.02 . . . . . . 198 VAL HB . 15120 1 955 . 1 1 111 111 VAL HG11 H 1 1.123 0.02 . . . . . . 198 VAL HG1 . 15120 1 956 . 1 1 111 111 VAL HG12 H 1 1.123 0.02 . . . . . . 198 VAL HG1 . 15120 1 957 . 1 1 111 111 VAL HG13 H 1 1.123 0.02 . . . . . . 198 VAL HG1 . 15120 1 958 . 1 1 111 111 VAL HG21 H 1 0.7268 0.02 . . . . . . 198 VAL HG2 . 15120 1 959 . 1 1 111 111 VAL HG22 H 1 0.7268 0.02 . . . . . . 198 VAL HG2 . 15120 1 960 . 1 1 111 111 VAL HG23 H 1 0.7268 0.02 . . . . . . 198 VAL HG2 . 15120 1 961 . 1 1 111 111 VAL CA C 13 63.1 0.2 . . . . . . 198 VAL CA . 15120 1 962 . 1 1 111 111 VAL CB C 13 29.1 0.2 . . . . . . 198 VAL CB . 15120 1 963 . 1 1 111 111 VAL CG1 C 13 24.69 0.2 . . . . . . 198 VAL CG1 . 15120 1 964 . 1 1 111 111 VAL CG2 C 13 21.31 0.2 . . . . . . 198 VAL CG2 . 15120 1 965 . 1 1 111 111 VAL N N 15 114.7 0.2 . . . . . . 198 VAL N . 15120 1 966 . 1 1 112 112 ALA H H 1 9.47 0.02 . . . . . . 199 ALA H . 15120 1 967 . 1 1 112 112 ALA HA H 1 3.97 0.02 . . . . . . 199 ALA HA . 15120 1 968 . 1 1 112 112 ALA HB1 H 1 1.07 0.02 . . . . . . 199 ALA HB . 15120 1 969 . 1 1 112 112 ALA HB2 H 1 1.07 0.02 . . . . . . 199 ALA HB . 15120 1 970 . 1 1 112 112 ALA HB3 H 1 1.07 0.02 . . . . . . 199 ALA HB . 15120 1 971 . 1 1 112 112 ALA CA C 13 53.1 0.2 . . . . . . 199 ALA CA . 15120 1 972 . 1 1 112 112 ALA CB C 13 13.8 0.2 . . . . . . 199 ALA CB . 15120 1 973 . 1 1 112 112 ALA N N 15 121.8 0.2 . . . . . . 199 ALA N . 15120 1 974 . 1 1 113 113 ALA H H 1 8.81 0.02 . . . . . . 200 ALA H . 15120 1 975 . 1 1 113 113 ALA HA H 1 3.87 0.02 . . . . . . 200 ALA HA . 15120 1 976 . 1 1 113 113 ALA HB1 H 1 0.95 0.02 . . . . . . 200 ALA HB . 15120 1 977 . 1 1 113 113 ALA HB2 H 1 0.95 0.02 . . . . . . 200 ALA HB . 15120 1 978 . 1 1 113 113 ALA HB3 H 1 0.95 0.02 . . . . . . 200 ALA HB . 15120 1 979 . 1 1 113 113 ALA CA C 13 53.9 0.2 . . . . . . 200 ALA CA . 15120 1 980 . 1 1 113 113 ALA CB C 13 14.2 0.2 . . . . . . 200 ALA CB . 15120 1 981 . 1 1 113 113 ALA N N 15 120.7 0.2 . . . . . . 200 ALA N . 15120 1 982 . 1 1 114 114 HIS H H 1 7.66 0.02 . . . . . . 201 HIS H . 15120 1 983 . 1 1 114 114 HIS HA H 1 4.16 0.02 . . . . . . 201 HIS HA . 15120 1 984 . 1 1 114 114 HIS HB2 H 1 3.87 0.02 . . . . . . 201 HIS HB2 . 15120 1 985 . 1 1 114 114 HIS N N 15 119.8 0.2 . . . . . . 201 HIS N . 15120 1 986 . 1 1 115 115 GLU H H 1 9.19 0.02 . . . . . . 202 GLU H . 15120 1 987 . 1 1 115 115 GLU HA H 1 3.80 0.02 . . . . . . 202 GLU HA . 15120 1 988 . 1 1 115 115 GLU HB2 H 1 0.96 0.02 . . . . . . 202 GLU HB2 . 15120 1 989 . 1 1 115 115 GLU HB3 H 1 1.69 0.02 . . . . . . 202 GLU HB3 . 15120 1 990 . 1 1 115 115 GLU HG2 H 1 2.33 0.02 . . . . . . 202 GLU HG2 . 15120 1 991 . 1 1 115 115 GLU CA C 13 56.3 0.2 . . . . . . 202 GLU CA . 15120 1 992 . 1 1 115 115 GLU CB C 13 26.5 0.2 . . . . . . 202 GLU CB . 15120 1 993 . 1 1 115 115 GLU CG C 13 31.07 0.2 . . . . . . 202 GLU CG . 15120 1 994 . 1 1 115 115 GLU N N 15 117.4 0.2 . . . . . . 202 GLU N . 15120 1 995 . 1 1 116 116 ILE H H 1 9.01 0.02 . . . . . . 203 ILE H . 15120 1 996 . 1 1 116 116 ILE HA H 1 3.80 0.02 . . . . . . 203 ILE HA . 15120 1 997 . 1 1 116 116 ILE HB H 1 1.86 0.02 . . . . . . 203 ILE HB . 15120 1 998 . 1 1 116 116 ILE HG12 H 1 1.276 0.02 . . . . . . 203 ILE HG12 . 15120 1 999 . 1 1 116 116 ILE HG21 H 1 0.4894 0.02 . . . . . . 203 ILE HG2 . 15120 1 1000 . 1 1 116 116 ILE HG22 H 1 0.4894 0.02 . . . . . . 203 ILE HG2 . 15120 1 1001 . 1 1 116 116 ILE HG23 H 1 0.4894 0.02 . . . . . . 203 ILE HG2 . 15120 1 1002 . 1 1 116 116 ILE HD11 H 1 0.3846 0.02 . . . . . . 203 ILE HD1 . 15120 1 1003 . 1 1 116 116 ILE HD12 H 1 0.3846 0.02 . . . . . . 203 ILE HD1 . 15120 1 1004 . 1 1 116 116 ILE HD13 H 1 0.3846 0.02 . . . . . . 203 ILE HD1 . 15120 1 1005 . 1 1 116 116 ILE CA C 13 59.1 0.2 . . . . . . 203 ILE CA . 15120 1 1006 . 1 1 116 116 ILE CB C 13 32.8 0.2 . . . . . . 203 ILE CB . 15120 1 1007 . 1 1 116 116 ILE CG1 C 13 25.03 0.2 . . . . . . 203 ILE CG1 . 15120 1 1008 . 1 1 116 116 ILE CG2 C 13 15.52 0.2 . . . . . . 203 ILE CG2 . 15120 1 1009 . 1 1 116 116 ILE CD1 C 13 6.942 0.2 . . . . . . 203 ILE CD1 . 15120 1 1010 . 1 1 116 116 ILE N N 15 117.6 0.2 . . . . . . 203 ILE N . 15120 1 1011 . 1 1 117 117 GLY H H 1 7.47 0.02 . . . . . . 204 GLY H . 15120 1 1012 . 1 1 117 117 GLY HA2 H 1 2.29 0.02 . . . . . . 204 GLY HA2 . 15120 1 1013 . 1 1 117 117 GLY CA C 13 43.0 0.2 . . . . . . 204 GLY CA . 15120 1 1014 . 1 1 117 117 GLY N N 15 108.3 0.2 . . . . . . 204 GLY N . 15120 1 1015 . 1 1 118 118 HIS H H 1 7.17 0.02 . . . . . . 205 HIS H . 15120 1 1016 . 1 1 118 118 HIS HA H 1 4.38 0.02 . . . . . . 205 HIS HA . 15120 1 1017 . 1 1 118 118 HIS HB2 H 1 3.80 0.02 . . . . . . 205 HIS HB2 . 15120 1 1018 . 1 1 118 118 HIS HB3 H 1 2.77 0.02 . . . . . . 205 HIS HB3 . 15120 1 1019 . 1 1 118 118 HIS N N 15 119.7 0.2 . . . . . . 205 HIS N . 15120 1 1020 . 1 1 120 120 LEU H H 1 8.19 0.02 . . . . . . 207 LEU H . 15120 1 1021 . 1 1 120 120 LEU HA H 1 3.79 0.02 . . . . . . 207 LEU HA . 15120 1 1022 . 1 1 120 120 LEU HB2 H 1 1.75 0.02 . . . . . . 207 LEU HB2 . 15120 1 1023 . 1 1 120 120 LEU HG H 1 1.849 0.02 . . . . . . 207 LEU HG . 15120 1 1024 . 1 1 120 120 LEU HD11 H 1 0.781 0.02 . . . . . . 207 LEU HD1 . 15120 1 1025 . 1 1 120 120 LEU HD12 H 1 0.781 0.02 . . . . . . 207 LEU HD1 . 15120 1 1026 . 1 1 120 120 LEU HD13 H 1 0.781 0.02 . . . . . . 207 LEU HD1 . 15120 1 1027 . 1 1 120 120 LEU HD21 H 1 0.781 0.02 . . . . . . 207 LEU HD2 . 15120 1 1028 . 1 1 120 120 LEU HD22 H 1 0.781 0.02 . . . . . . 207 LEU HD2 . 15120 1 1029 . 1 1 120 120 LEU HD23 H 1 0.781 0.02 . . . . . . 207 LEU HD2 . 15120 1 1030 . 1 1 120 120 LEU CA C 13 55.2 0.2 . . . . . . 207 LEU CA . 15120 1 1031 . 1 1 120 120 LEU CG C 13 25.91 0.2 . . . . . . 207 LEU CG . 15120 1 1032 . 1 1 120 120 LEU CD1 C 13 24.55 0.2 . . . . . . 207 LEU CD1 . 15120 1 1033 . 1 1 120 120 LEU CD2 C 13 19.54 0.2 . . . . . . 207 LEU CD2 . 15120 1 1034 . 1 1 120 120 LEU N N 15 109 0.2 . . . . . . 207 LEU N . 15120 1 1035 . 1 1 121 121 GLY H H 1 8.39 0.02 . . . . . . 208 GLY H . 15120 1 1036 . 1 1 121 121 GLY HA2 H 1 5.73 0.02 . . . . . . 208 GLY HA2 . 15120 1 1037 . 1 1 121 121 GLY CA C 13 55.8 0.2 . . . . . . 208 GLY CA . 15120 1 1038 . 1 1 121 121 GLY N N 15 109.3 0.2 . . . . . . 208 GLY N . 15120 1 1039 . 1 1 122 122 LEU H H 1 8.80 0.02 . . . . . . 209 LEU H . 15120 1 1040 . 1 1 122 122 LEU HA H 1 5.26 0.02 . . . . . . 209 LEU HA . 15120 1 1041 . 1 1 122 122 LEU HB2 H 1 1.56 0.02 . . . . . . 209 LEU HB2 . 15120 1 1042 . 1 1 122 122 LEU HG H 1 1.417 0.02 . . . . . . 209 LEU HG . 15120 1 1043 . 1 1 122 122 LEU HD11 H 1 0.972 0.02 . . . . . . 209 LEU HD1 . 15120 1 1044 . 1 1 122 122 LEU HD12 H 1 0.972 0.02 . . . . . . 209 LEU HD1 . 15120 1 1045 . 1 1 122 122 LEU HD13 H 1 0.972 0.02 . . . . . . 209 LEU HD1 . 15120 1 1046 . 1 1 122 122 LEU HD21 H 1 0.5462 0.02 . . . . . . 209 LEU HD2 . 15120 1 1047 . 1 1 122 122 LEU HD22 H 1 0.5462 0.02 . . . . . . 209 LEU HD2 . 15120 1 1048 . 1 1 122 122 LEU HD23 H 1 0.5462 0.02 . . . . . . 209 LEU HD2 . 15120 1 1049 . 1 1 122 122 LEU N N 15 122.5 0.2 . . . . . . 209 LEU N . 15120 1 1050 . 1 1 123 123 PHE H H 1 8.50 0.02 . . . . . . 210 PHE H . 15120 1 1051 . 1 1 123 123 PHE HA H 1 4.82 0.02 . . . . . . 210 PHE HA . 15120 1 1052 . 1 1 123 123 PHE N N 15 125.1 0.2 . . . . . . 210 PHE N . 15120 1 1053 . 1 1 124 124 HIS H H 1 5.29 0.02 . . . . . . 211 HIS H . 15120 1 1054 . 1 1 124 124 HIS HB2 H 1 3.44 0.02 . . . . . . 211 HIS HB2 . 15120 1 1055 . 1 1 124 124 HIS N N 15 107.1 0.2 . . . . . . 211 HIS N . 15120 1 1056 . 1 1 125 125 SER H H 1 6.82 0.02 . . . . . . 212 SER H . 15120 1 1057 . 1 1 125 125 SER HA H 1 4.67 0.02 . . . . . . 212 SER HA . 15120 1 1058 . 1 1 125 125 SER HB2 H 1 3.07 0.02 . . . . . . 212 SER HB2 . 15120 1 1059 . 1 1 125 125 SER HB3 H 1 4.04 0.02 . . . . . . 212 SER HB3 . 15120 1 1060 . 1 1 125 125 SER CB C 13 64.7 0.2 . . . . . . 212 SER CB . 15120 1 1061 . 1 1 125 125 SER N N 15 110.9 0.2 . . . . . . 212 SER N . 15120 1 1062 . 1 1 126 126 ALA H H 1 8.79 0.02 . . . . . . 213 ALA H . 15120 1 1063 . 1 1 126 126 ALA HA H 1 4.25 0.02 . . . . . . 213 ALA HA . 15120 1 1064 . 1 1 126 126 ALA HB1 H 1 1.64 0.02 . . . . . . 213 ALA HB . 15120 1 1065 . 1 1 126 126 ALA HB2 H 1 1.64 0.02 . . . . . . 213 ALA HB . 15120 1 1066 . 1 1 126 126 ALA HB3 H 1 1.64 0.02 . . . . . . 213 ALA HB . 15120 1 1067 . 1 1 126 126 ALA CA C 13 48.9 0.2 . . . . . . 213 ALA CA . 15120 1 1068 . 1 1 126 126 ALA CB C 13 16.7 0.2 . . . . . . 213 ALA CB . 15120 1 1069 . 1 1 126 126 ALA N N 15 127.3 0.2 . . . . . . 213 ALA N . 15120 1 1070 . 1 1 127 127 ASN H H 1 8.82 0.02 . . . . . . 214 ASN H . 15120 1 1071 . 1 1 127 127 ASN HA H 1 4.52 0.02 . . . . . . 214 ASN HA . 15120 1 1072 . 1 1 127 127 ASN HB2 H 1 3.15 0.02 . . . . . . 214 ASN HB2 . 15120 1 1073 . 1 1 127 127 ASN HD21 H 1 6.608 0.02 . . . . . . 214 ASN HD21 . 15120 1 1074 . 1 1 127 127 ASN N N 15 121.4 0.2 . . . . . . 214 ASN N . 15120 1 1075 . 1 1 128 128 THR H H 1 8.02 0.02 . . . . . . 215 THR H . 15120 1 1076 . 1 1 128 128 THR HA H 1 2.36 0.02 . . . . . . 215 THR HA . 15120 1 1077 . 1 1 128 128 THR HB H 1 3.72 0.02 . . . . . . 215 THR HB . 15120 1 1078 . 1 1 128 128 THR HG21 H 1 0.8115 0.02 . . . . . . 215 THR HG2 . 15120 1 1079 . 1 1 128 128 THR HG22 H 1 0.8115 0.02 . . . . . . 215 THR HG2 . 15120 1 1080 . 1 1 128 128 THR HG23 H 1 0.8115 0.02 . . . . . . 215 THR HG2 . 15120 1 1081 . 1 1 128 128 THR CA C 13 61.0 0.2 . . . . . . 215 THR CA . 15120 1 1082 . 1 1 128 128 THR CB C 13 65.6 0.2 . . . . . . 215 THR CB . 15120 1 1083 . 1 1 128 128 THR CG2 C 13 18.73 0.2 . . . . . . 215 THR CG2 . 15120 1 1084 . 1 1 128 128 THR N N 15 117.2 0.2 . . . . . . 215 THR N . 15120 1 1085 . 1 1 129 129 GLU H H 1 8.58 0.02 . . . . . . 216 GLU H . 15120 1 1086 . 1 1 129 129 GLU HA H 1 4.45 0.02 . . . . . . 216 GLU HA . 15120 1 1087 . 1 1 129 129 GLU HB2 H 1 2.1 0.02 . . . . . . 216 GLU HB2 . 15120 1 1088 . 1 1 129 129 GLU N N 15 121.7 0.2 . . . . . . 216 GLU N . 15120 1 1089 . 1 1 130 130 ALA H H 1 7.83 0.02 . . . . . . 217 ALA H . 15120 1 1090 . 1 1 130 130 ALA HA H 1 4.17 0.02 . . . . . . 217 ALA HA . 15120 1 1091 . 1 1 130 130 ALA HB1 H 1 1.4 0.02 . . . . . . 217 ALA HB . 15120 1 1092 . 1 1 130 130 ALA HB2 H 1 1.4 0.02 . . . . . . 217 ALA HB . 15120 1 1093 . 1 1 130 130 ALA HB3 H 1 1.4 0.02 . . . . . . 217 ALA HB . 15120 1 1094 . 1 1 130 130 ALA CA C 13 49.5 0.2 . . . . . . 217 ALA CA . 15120 1 1095 . 1 1 130 130 ALA CB C 13 16.4 0.2 . . . . . . 217 ALA CB . 15120 1 1096 . 1 1 130 130 ALA N N 15 123.2 0.2 . . . . . . 217 ALA N . 15120 1 1097 . 1 1 131 131 LEU H H 1 11.4 0.02 . . . . . . 218 LEU H . 15120 1 1098 . 1 1 131 131 LEU HA H 1 4.41 0.02 . . . . . . 218 LEU HA . 15120 1 1099 . 1 1 131 131 LEU HB2 H 1 1.35 0.02 . . . . . . 218 LEU HB2 . 15120 1 1100 . 1 1 131 131 LEU HB3 H 1 1.61 0.02 . . . . . . 218 LEU HB3 . 15120 1 1101 . 1 1 131 131 LEU HG H 1 1.588 0.02 . . . . . . 218 LEU HG . 15120 1 1102 . 1 1 131 131 LEU HD11 H 1 0.9787 0.02 . . . . . . 218 LEU HD1 . 15120 1 1103 . 1 1 131 131 LEU HD12 H 1 0.9787 0.02 . . . . . . 218 LEU HD1 . 15120 1 1104 . 1 1 131 131 LEU HD13 H 1 0.9787 0.02 . . . . . . 218 LEU HD1 . 15120 1 1105 . 1 1 131 131 LEU HD21 H 1 1.128 0.02 . . . . . . 218 LEU HD2 . 15120 1 1106 . 1 1 131 131 LEU HD22 H 1 1.128 0.02 . . . . . . 218 LEU HD2 . 15120 1 1107 . 1 1 131 131 LEU HD23 H 1 1.128 0.02 . . . . . . 218 LEU HD2 . 15120 1 1108 . 1 1 131 131 LEU CA C 13 54.1 0.2 . . . . . . 218 LEU CA . 15120 1 1109 . 1 1 131 131 LEU CB C 13 39.8 0.2 . . . . . . 218 LEU CB . 15120 1 1110 . 1 1 131 131 LEU CG C 13 24.15 0.2 . . . . . . 218 LEU CG . 15120 1 1111 . 1 1 131 131 LEU CD2 C 13 21.59 0.2 . . . . . . 218 LEU CD2 . 15120 1 1112 . 1 1 131 131 LEU N N 15 131.8 0.2 . . . . . . 218 LEU N . 15120 1 1113 . 1 1 132 132 MET H H 1 8.01 0.02 . . . . . . 219 MET H . 15120 1 1114 . 1 1 132 132 MET HA H 1 4.57 0.02 . . . . . . 219 MET HA . 15120 1 1115 . 1 1 132 132 MET HB2 H 1 2.6 0.02 . . . . . . 219 MET HB2 . 15120 1 1116 . 1 1 132 132 MET HE1 H 1 0.599 0.02 . . . . . . 219 MET HE . 15120 1 1117 . 1 1 132 132 MET HE2 H 1 0.599 0.02 . . . . . . 219 MET HE . 15120 1 1118 . 1 1 132 132 MET HE3 H 1 0.599 0.02 . . . . . . 219 MET HE . 15120 1 1119 . 1 1 132 132 MET N N 15 110.9 0.2 . . . . . . 219 MET N . 15120 1 1120 . 1 1 133 133 TYR H H 1 8.06 0.02 . . . . . . 220 TYR H . 15120 1 1121 . 1 1 133 133 TYR HA H 1 4.85 0.02 . . . . . . 220 TYR HA . 15120 1 1122 . 1 1 133 133 TYR HB2 H 1 2.88 0.02 . . . . . . 220 TYR HB2 . 15120 1 1123 . 1 1 133 133 TYR HD1 H 1 7.873 0.02 . . . . . . 220 TYR HD1 . 15120 1 1124 . 1 1 133 133 TYR HE1 H 1 7.671 0.02 . . . . . . 220 TYR HE1 . 15120 1 1125 . 1 1 133 133 TYR CA C 13 53.3 0.2 . . . . . . 220 TYR CA . 15120 1 1126 . 1 1 133 133 TYR CB C 13 36.1 0.2 . . . . . . 220 TYR CB . 15120 1 1127 . 1 1 133 133 TYR N N 15 128.2 0.2 . . . . . . 220 TYR N . 15120 1 1128 . 1 1 134 134 PRO HA H 1 3.55 0.02 . . . . . . 221 PRO HA . 15120 1 1129 . 1 1 134 134 PRO HB2 H 1 1.70 0.02 . . . . . . 221 PRO HB2 . 15120 1 1130 . 1 1 134 134 PRO HB3 H 1 0.78 0.02 . . . . . . 221 PRO HB3 . 15120 1 1131 . 1 1 134 134 PRO HG2 H 1 0.7482 0.02 . . . . . . 221 PRO HG2 . 15120 1 1132 . 1 1 134 134 PRO CA C 13 58.8 0.2 . . . . . . 221 PRO CA . 15120 1 1133 . 1 1 134 134 PRO CB C 13 36.1 0.2 . . . . . . 221 PRO CB . 15120 1 1134 . 1 1 134 134 PRO CG C 13 24.48 0.2 . . . . . . 221 PRO CG . 15120 1 1135 . 1 1 135 135 LEU H H 1 7.50 0.02 . . . . . . 222 LEU H . 15120 1 1136 . 1 1 135 135 LEU HA H 1 4.44 0.02 . . . . . . 222 LEU HA . 15120 1 1137 . 1 1 135 135 LEU HB2 H 1 1.67 0.02 . . . . . . 222 LEU HB2 . 15120 1 1138 . 1 1 135 135 LEU HB3 H 1 1.33 0.02 . . . . . . 222 LEU HB3 . 15120 1 1139 . 1 1 135 135 LEU HG H 1 0.2039 0.02 . . . . . . 222 LEU HG . 15120 1 1140 . 1 1 135 135 LEU HD11 H 1 0.9782 0.02 . . . . . . 222 LEU HD1 . 15120 1 1141 . 1 1 135 135 LEU HD12 H 1 0.9782 0.02 . . . . . . 222 LEU HD1 . 15120 1 1142 . 1 1 135 135 LEU HD13 H 1 0.9782 0.02 . . . . . . 222 LEU HD1 . 15120 1 1143 . 1 1 135 135 LEU HD21 H 1 0.809 0.02 . . . . . . 222 LEU HD2 . 15120 1 1144 . 1 1 135 135 LEU HD22 H 1 0.809 0.02 . . . . . . 222 LEU HD2 . 15120 1 1145 . 1 1 135 135 LEU HD23 H 1 0.809 0.02 . . . . . . 222 LEU HD2 . 15120 1 1146 . 1 1 135 135 LEU CA C 13 52.2 0.2 . . . . . . 222 LEU CA . 15120 1 1147 . 1 1 135 135 LEU CB C 13 40.1 0.2 . . . . . . 222 LEU CB . 15120 1 1148 . 1 1 135 135 LEU CG C 13 23.61 0.2 . . . . . . 222 LEU CG . 15120 1 1149 . 1 1 135 135 LEU CD1 C 13 20.54 0.2 . . . . . . 222 LEU CD1 . 15120 1 1150 . 1 1 135 135 LEU CD2 C 13 19.15 0.2 . . . . . . 222 LEU CD2 . 15120 1 1151 . 1 1 135 135 LEU N N 15 119.5 0.2 . . . . . . 222 LEU N . 15120 1 1152 . 1 1 136 136 TYR H H 1 9.05 0.02 . . . . . . 223 TYR H . 15120 1 1153 . 1 1 136 136 TYR HA H 1 4.59 0.02 . . . . . . 223 TYR HA . 15120 1 1154 . 1 1 136 136 TYR HB2 H 1 2.71 0.02 . . . . . . 223 TYR HB2 . 15120 1 1155 . 1 1 136 136 TYR HB3 H 1 2.21 0.02 . . . . . . 223 TYR HB3 . 15120 1 1156 . 1 1 136 136 TYR CA C 13 56.7 0.2 . . . . . . 223 TYR CA . 15120 1 1157 . 1 1 136 136 TYR CB C 13 34.3 0.2 . . . . . . 223 TYR CB . 15120 1 1158 . 1 1 136 136 TYR N N 15 128 0.2 . . . . . . 223 TYR N . 15120 1 1159 . 1 1 137 137 HIS H H 1 8.15 0.02 . . . . . . 224 HIS H . 15120 1 1160 . 1 1 137 137 HIS HA H 1 4.28 0.02 . . . . . . 224 HIS HA . 15120 1 1161 . 1 1 137 137 HIS HB2 H 1 2.87 0.02 . . . . . . 224 HIS HB2 . 15120 1 1162 . 1 1 137 137 HIS HD2 H 1 6.96 0.02 . . . . . . 224 HIS HD2 . 15120 1 1163 . 1 1 137 137 HIS CA C 13 55 0.2 . . . . . . 224 HIS CA . 15120 1 1164 . 1 1 137 137 HIS CB C 13 35.3 0.2 . . . . . . 224 HIS CB . 15120 1 1165 . 1 1 137 137 HIS N N 15 127.5 0.2 . . . . . . 224 HIS N . 15120 1 1166 . 1 1 138 138 SER H H 1 7.83 0.02 . . . . . . 225 SER H . 15120 1 1167 . 1 1 138 138 SER HA H 1 3.91 0.02 . . . . . . 225 SER HA . 15120 1 1168 . 1 1 138 138 SER HB2 H 1 3.74 0.02 . . . . . . 225 SER HB2 . 15120 1 1169 . 1 1 138 138 SER HB3 H 1 3.99 0.02 . . . . . . 225 SER HB3 . 15120 1 1170 . 1 1 138 138 SER CA C 13 55.8 0.2 . . . . . . 225 SER CA . 15120 1 1171 . 1 1 138 138 SER CB C 13 61.5 0.2 . . . . . . 225 SER CB . 15120 1 1172 . 1 1 138 138 SER N N 15 119.1 0.2 . . . . . . 225 SER N . 15120 1 1173 . 1 1 139 139 LEU H H 1 7.81 0.02 . . . . . . 226 LEU H . 15120 1 1174 . 1 1 139 139 LEU HA H 1 4.32 0.02 . . . . . . 226 LEU HA . 15120 1 1175 . 1 1 139 139 LEU HB2 H 1 1.42 0.02 . . . . . . 226 LEU HB2 . 15120 1 1176 . 1 1 139 139 LEU HB3 H 1 1.57 0.02 . . . . . . 226 LEU HB3 . 15120 1 1177 . 1 1 139 139 LEU HD11 H 1 0.7595 0.02 . . . . . . 226 LEU HD1 . 15120 1 1178 . 1 1 139 139 LEU HD12 H 1 0.7595 0.02 . . . . . . 226 LEU HD1 . 15120 1 1179 . 1 1 139 139 LEU HD13 H 1 0.7595 0.02 . . . . . . 226 LEU HD1 . 15120 1 1180 . 1 1 139 139 LEU CA C 13 51.8 0.2 . . . . . . 226 LEU CA . 15120 1 1181 . 1 1 139 139 LEU CB C 13 39.2 0.2 . . . . . . 226 LEU CB . 15120 1 1182 . 1 1 139 139 LEU N N 15 122.1 0.2 . . . . . . 226 LEU N . 15120 1 1183 . 1 1 140 140 THR H H 1 7.90 0.02 . . . . . . 227 THR H . 15120 1 1184 . 1 1 140 140 THR HA H 1 4.27 0.02 . . . . . . 227 THR HA . 15120 1 1185 . 1 1 140 140 THR HB H 1 4.10 0.02 . . . . . . 227 THR HB . 15120 1 1186 . 1 1 140 140 THR HG21 H 1 1.216 0.02 . . . . . . 227 THR HG2 . 15120 1 1187 . 1 1 140 140 THR HG22 H 1 1.216 0.02 . . . . . . 227 THR HG2 . 15120 1 1188 . 1 1 140 140 THR HG23 H 1 1.216 0.02 . . . . . . 227 THR HG2 . 15120 1 1189 . 1 1 140 140 THR CA C 13 58.8 0.2 . . . . . . 227 THR CA . 15120 1 1190 . 1 1 140 140 THR CB C 13 67.1 0.2 . . . . . . 227 THR CB . 15120 1 1191 . 1 1 140 140 THR N N 15 120.8 0.2 . . . . . . 227 THR N . 15120 1 1192 . 1 1 141 141 ASP H H 1 7.96 0.02 . . . . . . 228 ASP H . 15120 1 1193 . 1 1 141 141 ASP HA H 1 4.63 0.02 . . . . . . 228 ASP HA . 15120 1 1194 . 1 1 141 141 ASP HB2 H 1 2.48 0.02 . . . . . . 228 ASP HB2 . 15120 1 1195 . 1 1 141 141 ASP HB3 H 1 2.57 0.02 . . . . . . 228 ASP HB3 . 15120 1 1196 . 1 1 141 141 ASP CA C 13 50.2 0.2 . . . . . . 228 ASP CA . 15120 1 1197 . 1 1 141 141 ASP CB C 13 38.2 0.2 . . . . . . 228 ASP CB . 15120 1 1198 . 1 1 141 141 ASP N N 15 123.3 0.2 . . . . . . 228 ASP N . 15120 1 1199 . 1 1 142 142 LEU H H 1 8.89 0.02 . . . . . . 229 LEU H . 15120 1 1200 . 1 1 142 142 LEU HA H 1 4.03 0.02 . . . . . . 229 LEU HA . 15120 1 1201 . 1 1 142 142 LEU HB2 H 1 1.66 0.02 . . . . . . 229 LEU HB2 . 15120 1 1202 . 1 1 142 142 LEU HB3 H 1 1.49 0.02 . . . . . . 229 LEU HB3 . 15120 1 1203 . 1 1 142 142 LEU HG H 1 1.586 0.02 . . . . . . 229 LEU HG . 15120 1 1204 . 1 1 142 142 LEU HD11 H 1 0.9031 0.02 . . . . . . 229 LEU HD1 . 15120 1 1205 . 1 1 142 142 LEU HD12 H 1 0.9031 0.02 . . . . . . 229 LEU HD1 . 15120 1 1206 . 1 1 142 142 LEU HD13 H 1 0.9031 0.02 . . . . . . 229 LEU HD1 . 15120 1 1207 . 1 1 142 142 LEU HD21 H 1 0.8175 0.02 . . . . . . 229 LEU HD2 . 15120 1 1208 . 1 1 142 142 LEU HD22 H 1 0.8175 0.02 . . . . . . 229 LEU HD2 . 15120 1 1209 . 1 1 142 142 LEU HD23 H 1 0.8175 0.02 . . . . . . 229 LEU HD2 . 15120 1 1210 . 1 1 142 142 LEU CA C 13 54.1 0.2 . . . . . . 229 LEU CA . 15120 1 1211 . 1 1 142 142 LEU CB C 13 39.2 0.2 . . . . . . 229 LEU CB . 15120 1 1212 . 1 1 142 142 LEU CG C 13 24.21 0.2 . . . . . . 229 LEU CG . 15120 1 1213 . 1 1 142 142 LEU CD1 C 13 22.9 0.2 . . . . . . 229 LEU CD1 . 15120 1 1214 . 1 1 142 142 LEU CD2 C 13 21.1 0.2 . . . . . . 229 LEU CD2 . 15120 1 1215 . 1 1 142 142 LEU N N 15 126.5 0.2 . . . . . . 229 LEU N . 15120 1 1216 . 1 1 143 143 THR H H 1 8.36 0.02 . . . . . . 230 THR H . 15120 1 1217 . 1 1 143 143 THR HA H 1 4.06 0.02 . . . . . . 230 THR HA . 15120 1 1218 . 1 1 143 143 THR HB H 1 4.16 0.02 . . . . . . 230 THR HB . 15120 1 1219 . 1 1 143 143 THR HG21 H 1 1.176 0.02 . . . . . . 230 THR HG2 . 15120 1 1220 . 1 1 143 143 THR HG22 H 1 1.176 0.02 . . . . . . 230 THR HG2 . 15120 1 1221 . 1 1 143 143 THR HG23 H 1 1.176 0.02 . . . . . . 230 THR HG2 . 15120 1 1222 . 1 1 143 143 THR CA C 13 61.7 0.2 . . . . . . 230 THR CA . 15120 1 1223 . 1 1 143 143 THR CB C 13 66.3 0.2 . . . . . . 230 THR CB . 15120 1 1224 . 1 1 143 143 THR CG2 C 13 19.14 0.2 . . . . . . 230 THR CG2 . 15120 1 1225 . 1 1 143 143 THR N N 15 111.4 0.2 . . . . . . 230 THR N . 15120 1 1226 . 1 1 145 145 PHE H H 1 7.27 0.02 . . . . . . 232 PHE H . 15120 1 1227 . 1 1 145 145 PHE HA H 1 4.12 0.02 . . . . . . 232 PHE HA . 15120 1 1228 . 1 1 145 145 PHE HB2 H 1 3.059 0.02 . . . . . . 232 PHE HB2 . 15120 1 1229 . 1 1 145 145 PHE HB3 H 1 2.79 0.02 . . . . . . 232 PHE HB3 . 15120 1 1230 . 1 1 145 145 PHE HE2 H 1 6.505 0.02 . . . . . . 232 PHE HE2 . 15120 1 1231 . 1 1 145 145 PHE CA C 13 57.3 0.2 . . . . . . 232 PHE CA . 15120 1 1232 . 1 1 145 145 PHE CB C 13 37.2 0.2 . . . . . . 232 PHE CB . 15120 1 1233 . 1 1 145 145 PHE N N 15 120.9 0.2 . . . . . . 232 PHE N . 15120 1 1234 . 1 1 146 146 ARG H H 1 7.06 0.02 . . . . . . 233 ARG H . 15120 1 1235 . 1 1 146 146 ARG HA H 1 3.84 0.02 . . . . . . 233 ARG HA . 15120 1 1236 . 1 1 146 146 ARG HB2 H 1 1.58 0.02 . . . . . . 233 ARG HB2 . 15120 1 1237 . 1 1 146 146 ARG HB3 H 1 1.37 0.02 . . . . . . 233 ARG HB3 . 15120 1 1238 . 1 1 146 146 ARG HG2 H 1 1.279 0.02 . . . . . . 233 ARG HG2 . 15120 1 1239 . 1 1 146 146 ARG HD2 H 1 2.995 0.02 . . . . . . 233 ARG HD2 . 15120 1 1240 . 1 1 146 146 ARG HD3 H 1 3.004 0.02 . . . . . . 233 ARG HD3 . 15120 1 1241 . 1 1 146 146 ARG CA C 13 51.7 0.2 . . . . . . 233 ARG CA . 15120 1 1242 . 1 1 146 146 ARG CB C 13 30.1 0.2 . . . . . . 233 ARG CB . 15120 1 1243 . 1 1 146 146 ARG CG C 13 22.98 0.2 . . . . . . 233 ARG CG . 15120 1 1244 . 1 1 146 146 ARG CD C 13 40.63 0.2 . . . . . . 233 ARG CD . 15120 1 1245 . 1 1 146 146 ARG N N 15 126.2 0.2 . . . . . . 233 ARG N . 15120 1 1246 . 1 1 147 147 LEU H H 1 8.33 0.02 . . . . . . 234 LEU H . 15120 1 1247 . 1 1 147 147 LEU HA H 1 4.41 0.02 . . . . . . 234 LEU HA . 15120 1 1248 . 1 1 147 147 LEU HD11 H 1 0.179 0.02 . . . . . . 234 LEU HD1 . 15120 1 1249 . 1 1 147 147 LEU HD12 H 1 0.179 0.02 . . . . . . 234 LEU HD1 . 15120 1 1250 . 1 1 147 147 LEU HD13 H 1 0.179 0.02 . . . . . . 234 LEU HD1 . 15120 1 1251 . 1 1 147 147 LEU HD21 H 1 0.192 0.02 . . . . . . 234 LEU HD2 . 15120 1 1252 . 1 1 147 147 LEU HD22 H 1 0.192 0.02 . . . . . . 234 LEU HD2 . 15120 1 1253 . 1 1 147 147 LEU HD23 H 1 0.192 0.02 . . . . . . 234 LEU HD2 . 15120 1 1254 . 1 1 147 147 LEU CA C 13 52.4 0.2 . . . . . . 234 LEU CA . 15120 1 1255 . 1 1 147 147 LEU CB C 13 40.5 0.2 . . . . . . 234 LEU CB . 15120 1 1256 . 1 1 147 147 LEU CG C 13 24.62 0.2 . . . . . . 234 LEU CG . 15120 1 1257 . 1 1 147 147 LEU CD1 C 13 22.64 0.2 . . . . . . 234 LEU CD1 . 15120 1 1258 . 1 1 147 147 LEU CD2 C 13 18.29 0.2 . . . . . . 234 LEU CD2 . 15120 1 1259 . 1 1 147 147 LEU N N 15 121.9 0.2 . . . . . . 234 LEU N . 15120 1 1260 . 1 1 148 148 SER H H 1 8.66 0.02 . . . . . . 235 SER H . 15120 1 1261 . 1 1 148 148 SER HA H 1 3.74 0.02 . . . . . . 235 SER HA . 15120 1 1262 . 1 1 148 148 SER HB2 H 1 3.91 0.02 . . . . . . 235 SER HB2 . 15120 1 1263 . 1 1 148 148 SER HB3 H 1 4.71 0.02 . . . . . . 235 SER HB3 . 15120 1 1264 . 1 1 148 148 SER CA C 13 56.2 0.2 . . . . . . 235 SER CA . 15120 1 1265 . 1 1 148 148 SER CB C 13 63.1 0.2 . . . . . . 235 SER CB . 15120 1 1266 . 1 1 148 148 SER N N 15 118 0.2 . . . . . . 235 SER N . 15120 1 1267 . 1 1 149 149 GLN H H 1 9.09 0.02 . . . . . . 236 GLN H . 15120 1 1268 . 1 1 149 149 GLN HA H 1 4.41 0.02 . . . . . . 236 GLN HA . 15120 1 1269 . 1 1 149 149 GLN HB2 H 1 1.95 0.02 . . . . . . 236 GLN HB2 . 15120 1 1270 . 1 1 149 149 GLN HB3 H 1 2.07 0.02 . . . . . . 236 GLN HB3 . 15120 1 1271 . 1 1 149 149 GLN HG2 H 1 2.34 0.02 . . . . . . 236 GLN HG2 . 15120 1 1272 . 1 1 149 149 GLN CA C 13 55.1 0.2 . . . . . . 236 GLN CA . 15120 1 1273 . 1 1 149 149 GLN CB C 13 25.6 0.2 . . . . . . 236 GLN CB . 15120 1 1274 . 1 1 149 149 GLN CG C 13 31.23 0.2 . . . . . . 236 GLN CG . 15120 1 1275 . 1 1 149 149 GLN N N 15 122.4 0.2 . . . . . . 236 GLN N . 15120 1 1276 . 1 1 150 150 ASP H H 1 8.06 0.02 . . . . . . 237 ASP H . 15120 1 1277 . 1 1 150 150 ASP HA H 1 4.27 0.02 . . . . . . 237 ASP HA . 15120 1 1278 . 1 1 150 150 ASP HB2 H 1 2.55 0.02 . . . . . . 237 ASP HB2 . 15120 1 1279 . 1 1 150 150 ASP CA C 13 55.2 0.2 . . . . . . 237 ASP CA . 15120 1 1280 . 1 1 150 150 ASP CB C 13 39.8 0.2 . . . . . . 237 ASP CB . 15120 1 1281 . 1 1 150 150 ASP N N 15 117.9 0.2 . . . . . . 237 ASP N . 15120 1 1282 . 1 1 151 151 ASP H H 1 8.03 0.02 . . . . . . 238 ASP H . 15120 1 1283 . 1 1 151 151 ASP HA H 1 3.89 0.02 . . . . . . 238 ASP HA . 15120 1 1284 . 1 1 151 151 ASP HB2 H 1 2.97 0.02 . . . . . . 238 ASP HB2 . 15120 1 1285 . 1 1 151 151 ASP CA C 13 56.1 0.2 . . . . . . 238 ASP CA . 15120 1 1286 . 1 1 151 151 ASP CB C 13 36.5 0.2 . . . . . . 238 ASP CB . 15120 1 1287 . 1 1 151 151 ASP N N 15 117.7 0.2 . . . . . . 238 ASP N . 15120 1 1288 . 1 1 152 152 ILE H H 1 7.96 0.02 . . . . . . 239 ILE H . 15120 1 1289 . 1 1 152 152 ILE HA H 1 3.59 0.02 . . . . . . 239 ILE HA . 15120 1 1290 . 1 1 152 152 ILE HB H 1 1.68 0.02 . . . . . . 239 ILE HB . 15120 1 1291 . 1 1 152 152 ILE HG12 H 1 0.8007 0.02 . . . . . . 239 ILE HG12 . 15120 1 1292 . 1 1 152 152 ILE HG21 H 1 0.7681 0.02 . . . . . . 239 ILE HG2 . 15120 1 1293 . 1 1 152 152 ILE HG22 H 1 0.7681 0.02 . . . . . . 239 ILE HG2 . 15120 1 1294 . 1 1 152 152 ILE HG23 H 1 0.7681 0.02 . . . . . . 239 ILE HG2 . 15120 1 1295 . 1 1 152 152 ILE HD11 H 1 0.6474 0.02 . . . . . . 239 ILE HD1 . 15120 1 1296 . 1 1 152 152 ILE HD12 H 1 0.6474 0.02 . . . . . . 239 ILE HD1 . 15120 1 1297 . 1 1 152 152 ILE HD13 H 1 0.6474 0.02 . . . . . . 239 ILE HD1 . 15120 1 1298 . 1 1 152 152 ILE CA C 13 62.7 0.2 . . . . . . 239 ILE CA . 15120 1 1299 . 1 1 152 152 ILE CB C 13 36.4 0.2 . . . . . . 239 ILE CB . 15120 1 1300 . 1 1 152 152 ILE CG1 C 13 27.8 0.2 . . . . . . 239 ILE CG1 . 15120 1 1301 . 1 1 152 152 ILE CG2 C 13 14.23 0.2 . . . . . . 239 ILE CG2 . 15120 1 1302 . 1 1 152 152 ILE CD1 C 13 10.45 0.2 . . . . . . 239 ILE CD1 . 15120 1 1303 . 1 1 152 152 ILE N N 15 119.1 0.2 . . . . . . 239 ILE N . 15120 1 1304 . 1 1 153 153 ASN H H 1 9.11 0.02 . . . . . . 240 ASN H . 15120 1 1305 . 1 1 153 153 ASN HA H 1 4.36 0.02 . . . . . . 240 ASN HA . 15120 1 1306 . 1 1 153 153 ASN HB2 H 1 2.77 0.02 . . . . . . 240 ASN HB2 . 15120 1 1307 . 1 1 153 153 ASN HB3 H 1 2.85 0.02 . . . . . . 240 ASN HB3 . 15120 1 1308 . 1 1 153 153 ASN HD21 H 1 7.63 0.02 . . . . . . 240 ASN HD21 . 15120 1 1309 . 1 1 153 153 ASN HD22 H 1 6.965 0.02 . . . . . . 240 ASN HD22 . 15120 1 1310 . 1 1 153 153 ASN CA C 13 53.2 0.2 . . . . . . 240 ASN CA . 15120 1 1311 . 1 1 153 153 ASN CB C 13 34.8 0.2 . . . . . . 240 ASN CB . 15120 1 1312 . 1 1 153 153 ASN N N 15 118.4 0.2 . . . . . . 240 ASN N . 15120 1 1313 . 1 1 153 153 ASN ND2 N 15 111.6 0.2 . . . . . . 240 ASN ND2 . 15120 1 1314 . 1 1 154 154 GLY H H 1 8.19 0.02 . . . . . . 241 GLY H . 15120 1 1315 . 1 1 154 154 GLY HA2 H 1 3.78 0.02 . . . . . . 241 GLY HA2 . 15120 1 1316 . 1 1 154 154 GLY CA C 13 44.4 0.2 . . . . . . 241 GLY CA . 15120 1 1317 . 1 1 154 154 GLY N N 15 108.2 0.2 . . . . . . 241 GLY N . 15120 1 1318 . 1 1 155 155 ILE H H 1 8.53 0.02 . . . . . . 242 ILE H . 15120 1 1319 . 1 1 155 155 ILE HA H 1 4.27 0.02 . . . . . . 242 ILE HA . 15120 1 1320 . 1 1 155 155 ILE HB H 1 2.09 0.02 . . . . . . 242 ILE HB . 15120 1 1321 . 1 1 155 155 ILE HG12 H 1 1.031 0.02 . . . . . . 242 ILE HG12 . 15120 1 1322 . 1 1 155 155 ILE HG21 H 1 1.228 0.02 . . . . . . 242 ILE HG2 . 15120 1 1323 . 1 1 155 155 ILE HG22 H 1 1.228 0.02 . . . . . . 242 ILE HG2 . 15120 1 1324 . 1 1 155 155 ILE HG23 H 1 1.228 0.02 . . . . . . 242 ILE HG2 . 15120 1 1325 . 1 1 155 155 ILE HD11 H 1 0.76 0.02 . . . . . . 242 ILE HD1 . 15120 1 1326 . 1 1 155 155 ILE HD12 H 1 0.76 0.02 . . . . . . 242 ILE HD1 . 15120 1 1327 . 1 1 155 155 ILE HD13 H 1 0.76 0.02 . . . . . . 242 ILE HD1 . 15120 1 1328 . 1 1 155 155 ILE CA C 13 60.5 0.2 . . . . . . 242 ILE CA . 15120 1 1329 . 1 1 155 155 ILE CB C 13 28.9 0.2 . . . . . . 242 ILE CB . 15120 1 1330 . 1 1 155 155 ILE CG1 C 13 24.81 0.2 . . . . . . 242 ILE CG1 . 15120 1 1331 . 1 1 155 155 ILE CG2 C 13 19.86 0.2 . . . . . . 242 ILE CG2 . 15120 1 1332 . 1 1 155 155 ILE CD1 C 13 14.82 0.2 . . . . . . 242 ILE CD1 . 15120 1 1333 . 1 1 155 155 ILE N N 15 123.3 0.2 . . . . . . 242 ILE N . 15120 1 1334 . 1 1 156 156 GLN H H 1 8.27 0.02 . . . . . . 243 GLN H . 15120 1 1335 . 1 1 156 156 GLN HA H 1 4.65 0.02 . . . . . . 243 GLN HA . 15120 1 1336 . 1 1 156 156 GLN HG2 H 1 2.956 0.02 . . . . . . 243 GLN HG2 . 15120 1 1337 . 1 1 156 156 GLN HE21 H 1 6.725 0.02 . . . . . . 243 GLN HE21 . 15120 1 1338 . 1 1 156 156 GLN HE22 H 1 7.666 0.02 . . . . . . 243 GLN HE22 . 15120 1 1339 . 1 1 156 156 GLN N N 15 120.9 0.2 . . . . . . 243 GLN N . 15120 1 1340 . 1 1 157 157 SER H H 1 8.02 0.02 . . . . . . 244 SER H . 15120 1 1341 . 1 1 157 157 SER HA H 1 4.52 0.02 . . . . . . 244 SER HA . 15120 1 1342 . 1 1 157 157 SER N N 15 117.3 0.2 . . . . . . 244 SER N . 15120 1 1343 . 1 1 158 158 LEU H H 1 6.73 0.02 . . . . . . 245 LEU H . 15120 1 1344 . 1 1 158 158 LEU HA H 1 4.09 0.02 . . . . . . 245 LEU HA . 15120 1 1345 . 1 1 158 158 LEU HB2 H 1 1.47 0.02 . . . . . . 245 LEU HB2 . 15120 1 1346 . 1 1 158 158 LEU HB3 H 1 1.62 0.02 . . . . . . 245 LEU HB3 . 15120 1 1347 . 1 1 158 158 LEU HG H 1 1.469 0.02 . . . . . . 245 LEU HG . 15120 1 1348 . 1 1 158 158 LEU HD11 H 1 0.7247 0.02 . . . . . . 245 LEU HD1 . 15120 1 1349 . 1 1 158 158 LEU HD12 H 1 0.7247 0.02 . . . . . . 245 LEU HD1 . 15120 1 1350 . 1 1 158 158 LEU HD13 H 1 0.7247 0.02 . . . . . . 245 LEU HD1 . 15120 1 1351 . 1 1 158 158 LEU HD21 H 1 0.7793 0.02 . . . . . . 245 LEU HD2 . 15120 1 1352 . 1 1 158 158 LEU HD22 H 1 0.7793 0.02 . . . . . . 245 LEU HD2 . 15120 1 1353 . 1 1 158 158 LEU HD23 H 1 0.7793 0.02 . . . . . . 245 LEU HD2 . 15120 1 1354 . 1 1 158 158 LEU CA C 13 54.6 0.2 . . . . . . 245 LEU CA . 15120 1 1355 . 1 1 158 158 LEU CB C 13 40.4 0.2 . . . . . . 245 LEU CB . 15120 1 1356 . 1 1 158 158 LEU CG C 13 24.4 0.2 . . . . . . 245 LEU CG . 15120 1 1357 . 1 1 158 158 LEU CD1 C 13 22.48 0.2 . . . . . . 245 LEU CD1 . 15120 1 1358 . 1 1 158 158 LEU CD2 C 13 21.41 0.2 . . . . . . 245 LEU CD2 . 15120 1 1359 . 1 1 158 158 LEU N N 15 118.1 0.2 . . . . . . 245 LEU N . 15120 1 1360 . 1 1 159 159 TYR H H 1 7.58 0.02 . . . . . . 246 TYR H . 15120 1 1361 . 1 1 159 159 TYR HA H 1 2.84 0.02 . . . . . . 246 TYR HA . 15120 1 1362 . 1 1 159 159 TYR HB2 H 1 3.45 0.02 . . . . . . 246 TYR HB2 . 15120 1 1363 . 1 1 159 159 TYR HB3 H 1 3.15 0.02 . . . . . . 246 TYR HB3 . 15120 1 1364 . 1 1 159 159 TYR HD1 H 1 7.997 0.02 . . . . . . 246 TYR HD1 . 15120 1 1365 . 1 1 159 159 TYR HE1 H 1 7.068 0.02 . . . . . . 246 TYR HE1 . 15120 1 1366 . 1 1 159 159 TYR CA C 13 53.0 0.2 . . . . . . 246 TYR CA . 15120 1 1367 . 1 1 159 159 TYR CB C 13 40.5 0.2 . . . . . . 246 TYR CB . 15120 1 1368 . 1 1 159 159 TYR N N 15 113 0.2 . . . . . . 246 TYR N . 15120 1 1369 . 1 1 160 160 GLY H H 1 8.31 0.02 . . . . . . 247 GLY H . 15120 1 1370 . 1 1 160 160 GLY HA2 H 1 4.2 0.02 . . . . . . 247 GLY HA2 . 15120 1 1371 . 1 1 160 160 GLY HA3 H 1 3.97 0.02 . . . . . . 247 GLY HA3 . 15120 1 1372 . 1 1 160 160 GLY CA C 13 41.8 0.2 . . . . . . 247 GLY CA . 15120 1 1373 . 1 1 160 160 GLY N N 15 110 0.2 . . . . . . 247 GLY N . 15120 1 1374 . 1 1 161 161 PRO HG2 H 1 1.819 0.02 . . . . . . 248 PRO HG2 . 15120 1 stop_ save_