data_4679 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4679 _Entry.Title ; 1H, 15N, 13C, and 13CO Assignments and Secondary Structure Determination of Collagenase-3 (MMP-13) Complexed with a Hydroxamic acid Inhibitor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-03-06 _Entry.Accession_date 2000-03-06 _Entry.Last_release_date 2002-04-01 _Entry.Original_release_date 2002-04-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Franklin Moy . J. . 4679 2 Pranab Chanda . K. . 4679 3 Scott Cosmi . . . 4679 4 Wade Edris . . . 4679 5 Jeremy Levin . I. . 4679 6 Robert Powers . . . 4679 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4679 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 635 4679 '1H chemical shifts' 928 4679 '15N chemical shifts' 140 4679 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-04-01 2000-03-06 original author . 4679 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4679 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20414192 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Letter to the Editor: 1H, 15N, 13C, and 13CO Assignments and Secondary Structure Determination of Collagenase-3 (MMP-13) Complexed with a Hydroxamic acid Inhibitor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of Biomolecular NMR' _Citation.Journal_volume 17 _Citation.Journal_issue 3 _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 269 _Citation.Page_last 270 _Citation.Year 2000 _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 Franklin Moy . J. . 4679 1 2 Pranab Chanda . K. . 4679 1 3 Scott Cosmi . . . 4679 1 4 Wade Edris . . . 4679 1 5 Jeremy Levin . I. . 4679 1 6 Robert Powers . . . 4679 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Matrix Metalloproteinase' 4679 1 Collagenase-3 4679 1 MMP-13 4679 1 'Resonance assignments' 4679 1 'Secondary Structure' 4679 1 'Hydroxamic acid' 4679 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_MMP-13 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_MMP-13 _Assembly.Entry_ID 4679 _Assembly.ID 1 _Assembly.Name 'Human Collagenase-3' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 3.4.24.- _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4679 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Human Collagenase-3' 1 $MMP-13 . . . native . . . . . 4679 1 2 WAY-151693 2 $WAY . . . native . . . . . 4679 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 830C . 'B Chain B, Collagenase-3 (Mmp-13) Complexed To A Sulphone-Based Hydroxamic Acid' . . . . 4679 1 . PDB 456C . 'A Chain A, Crystal Structure Of Collagenase-3 (Mmp-13) Complexed To A Diphenyl-Ether Sulphone Based Hydroxamic Acid' . . . . 4679 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Human Collagenase-3' system 4679 1 MMP-13 abbreviation 4679 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'matrix metalloproteinase' 4679 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MMP-13 _Entity.Sf_category entity _Entity.Sf_framecode MMP-13 _Entity.Entry_ID 4679 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Human Collagenase-3' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; YNVFPRTLKWSKMNLTYRIV NYTPDMTHSEVEKAFKKAFK VWSDVTPLNFTRLHDGIADI MISFGIKEHGDFYPFDGPSG LLAHAFPPGPNYGGDAHFDD DETWTSSSKGYNLFLVAAHE FGHSLGLDHSKDPGALMFPI YTYTGKSHFMLPDDDVQGIQ SLYGP ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 165 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 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 PDB 1EUB . "Solution Structure Of The Catalytic Domain Of Human Collagenase-3 (Mmp-13) Complexed To A Potent Non-Peptidic Sulfonamide Inhib" . . . . . 100.00 171 100.00 100.00 2.23e-116 . . . . 4679 1 2 no PDB 1FLS . "Solution Structure Of The Catalytic Fragment Of Human Collagenase-3 (Mmp-13) Complexed With A Hydroxamic Acid Inhibitor" . . . . . 100.00 165 100.00 100.00 1.28e-116 . . . . 4679 1 3 no PDB 1FM1 . "Solution Structure Of The Catalytic Fragment Of Human Collagenase-3 (Mmp-13) Complexed With A Hydroxamic Acid Inhibitor" . . . . . 100.00 165 100.00 100.00 1.28e-116 . . . . 4679 1 4 no PDB 1XUC . "Matrix Metalloproteinase-13 Complexed With Non-Zinc Binding Inhibitor" . . . . . 100.00 171 100.00 100.00 2.23e-116 . . . . 4679 1 5 no PDB 1XUD . "Matrix Metalloproteinase-13 Complexed With Non-Zinc Binding Inhibitor" . . . . . 100.00 171 100.00 100.00 2.23e-116 . . . . 4679 1 6 no PDB 1XUR . "Matrix Metalloproteinase-13 Complexed With Non-Zinc Binding Inhibitor" . . . . . 100.00 171 100.00 100.00 2.23e-116 . . . . 4679 1 7 no PDB 1YOU . "Crystal Structure Of The Catalytic Domain Of Mmp-13 Complexed With A Potent Pyrimidinetrione Inhibitor" . . . . . 100.00 168 100.00 100.00 1.88e-116 . . . . 4679 1 8 no PDB 1ZTQ . "Crystal Structure Of The Catalytic Domain Of Mmp-13 Complexed With Way-033" . . . . . 100.00 165 100.00 100.00 1.28e-116 . . . . 4679 1 9 no PDB 2D1N . "Collagenase-3 (Mmp-13) Complexed To A Hydroxamic Acid Inhibitor" . . . . . 100.00 166 100.00 100.00 1.51e-116 . . . . 4679 1 10 no PDB 2E2D . "Flexibility And Variability Of Timp Binding: X-Ray Structure Of The Complex Between Collagenase-3MMP-13 And Timp-2" . . . . . 100.00 165 100.00 100.00 1.28e-116 . . . . 4679 1 11 no PDB 2OW9 . "Crystal Structure Analysis Of The Mmp13 Catalytic Domain In Complex With Specific Inhibitor" . . . . . 100.00 170 100.00 100.00 1.30e-116 . . . . 4679 1 12 no PDB 2OZR . "Mmp13 Catalytic Domain Complexed With 4-{[1-Methyl-2,4-Dioxo-6-(3- Phenylprop-1-Yn-1-Yl)-1,4-Dihydroquinazolin-3(2h)-Yl]methyl}" . . . . . 100.00 170 100.00 100.00 1.30e-116 . . . . 4679 1 13 no PDB 2PJT . "Crystal Structure Of The Catalytic Domain Of Mmp-13 Complexed With Way-344" . . . . . 100.00 165 100.00 100.00 1.28e-116 . . . . 4679 1 14 no PDB 2YIG . "Mmp13 In Complex With A Novel Selective Non Zinc Binding Inhibitor" . . . . . 100.00 171 100.00 100.00 2.23e-116 . . . . 4679 1 15 no PDB 3ELM . "Crystal Structure Of Mmp-13 Complexed With Inhibitor 24f" . . . . . 100.00 171 100.00 100.00 2.23e-116 . . . . 4679 1 16 no PDB 3I7G . "Mmp-13 In Complex With A Non Zinc-Chelating Inhibitor" . . . . . 100.00 171 100.00 100.00 2.23e-116 . . . . 4679 1 17 no PDB 3I7I . "Mmp-13 In Complex With A Non Zinc-Chelating Inhibitor" . . . . . 100.00 171 100.00 100.00 2.23e-116 . . . . 4679 1 18 no PDB 3KEC . "Crystal Structure Of Human Mmp-13 Complexed With A Phenyl-2h-Tetrazole Compound" . . . . . 100.00 167 100.00 100.00 2.28e-116 . . . . 4679 1 19 no PDB 3KEJ . "Crystal Structure Of Human Mmp-13 Complexed With A (Pyridin-4-Yl)-2h- Tetrazole Compound" . . . . . 100.00 167 100.00 100.00 2.28e-116 . . . . 4679 1 20 no PDB 3KEK . "Crystal Structure Of Human Mmp-13 Complexed With A (Pyridin-4-Yl)-2h- Tetrazole Compound" . . . . . 100.00 167 100.00 100.00 2.28e-116 . . . . 4679 1 21 no PDB 3KRY . "Crystal Structure Of Mmp-13 In Complex With Sc-78080" . . . . . 99.39 164 100.00 100.00 9.42e-116 . . . . 4679 1 22 no PDB 3LJZ . "Crystal Structure Of Human Mmp-13 Complexed With An Amino-2-Indanol Compound" . . . . . 98.79 164 100.00 100.00 4.50e-115 . . . . 4679 1 23 no PDB 3O2X . "Mmp-13 In Complex With Selective Tetrazole Core Inhibitor" . . . . . 98.79 164 100.00 100.00 4.50e-115 . . . . 4679 1 24 no PDB 3TVC . "Human Mmp13 In Complex With L-Glutamate Motif Inhibitor" . . . . . 100.00 169 100.00 100.00 2.29e-116 . . . . 4679 1 25 no PDB 3WV1 . "Crystal Structure Of The Catalytic Domain Of Mmp-13 Complexed With 4- (2-((6-fluoro-2-((3-methoxybenzyl)carbamoyl)-4-oxo-3,4- D" . . . . . 100.00 171 100.00 100.00 2.23e-116 . . . . 4679 1 26 no PDB 3WV2 . "Crystal Structure Of The Catalytic Domain Of Mmp-13 Complexed With N- (3-methoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carboxam" . . . . . 100.00 171 100.00 100.00 2.23e-116 . . . . 4679 1 27 no PDB 3WV3 . "Crystal Structure Of The Catalytic Domain Of Mmp-13 Complexed With N- (3-methoxybenzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin" . . . . . 100.00 171 100.00 100.00 2.23e-116 . . . . 4679 1 28 no PDB 3ZXH . "Mmp-13 Complexed With 2-Napthylsulfonamide Hydroxamic Acid Inhibitor" . . . . . 100.00 171 100.00 100.00 2.23e-116 . . . . 4679 1 29 no PDB 456C . "Crystal Structure Of Collagenase-3 (Mmp-13) Complexed To A Diphenyl-Ether Sulphone Based Hydroxamic Acid" . . . . . 100.00 168 100.00 100.00 1.88e-116 . . . . 4679 1 30 no PDB 4A7B . "Mmp13 In Complex With A Novel Selective Non Zinc Binding Inhibitor Cmpd22" . . . . . 100.00 169 100.00 100.00 2.29e-116 . . . . 4679 1 31 no PDB 4FU4 . "Human Collagenase 3 (mmp-13) With Peptide From Pro-domain" . . . . . 100.00 368 99.39 99.39 4.24e-113 . . . . 4679 1 32 no PDB 4FVL . "Human Collagenase 3 (mmp-13) Full Form With Peptides From Pro-domain" . . . . . 100.00 368 99.39 99.39 4.24e-113 . . . . 4679 1 33 no PDB 4G0D . "Human Collagenase 3 (mmp-13) Full Form With Peptides From Pro-domain" . . . . . 100.00 368 99.39 99.39 4.24e-113 . . . . 4679 1 34 no PDB 4JP4 . "Mmp13 In Complex With A Reverse Hydroxamate Zn-binder" . . . . . 100.00 173 100.00 100.00 1.87e-116 . . . . 4679 1 35 no PDB 4JPA . "Mmp13 In Complex With A Piperazine Hydantoin Ligand" . . . . . 100.00 173 100.00 100.00 1.87e-116 . . . . 4679 1 36 no PDB 4L19 . "Matrix Metalloproteinase-13 Complexed With Selective Inhibitor Compound Q1" . . . . . 100.00 171 100.00 100.00 2.23e-116 . . . . 4679 1 37 no PDB 5BOT . "X-ray Co-structure Of Mmp-13 With Ethyl 5-carbamoyl-1h-indole-2- Carboxylate" . . . . . 100.00 171 100.00 100.00 2.23e-116 . . . . 4679 1 38 no PDB 5BOY . "X-ray Co-structure Of Mmp-13 With Ethyl 5-(1-methyl-1h-imidazol-5-yl)- 1h-indole-2-carboxylate" . . . . . 100.00 171 100.00 100.00 2.23e-116 . . . . 4679 1 39 no PDB 5BPA . "X-ray Co-structure Of Mmp-13 With 4-[({5-[2-(ethoxycarbonyl)-1h-indol- 5-yl]-1-methyl-1h-pyrazol-3-yl}formamido)methyl]benzoate" . . . . . 100.00 171 100.00 100.00 2.23e-116 . . . . 4679 1 40 no PDB 830C . "Collagenase-3 (Mmp-13) Complexed To A Sulphone-Based Hydroxamic Acid" . . . . . 100.00 168 100.00 100.00 1.88e-116 . . . . 4679 1 41 no DBJ BAD96468 . "matrix metalloproteinase 13 preproprotein variant [Homo sapiens]" . . . . . 100.00 471 99.39 99.39 4.14e-112 . . . . 4679 1 42 no DBJ BAF84900 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 471 100.00 100.00 3.32e-113 . . . . 4679 1 43 no DBJ BAG37740 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 471 99.39 99.39 4.10e-112 . . . . 4679 1 44 no DBJ BAQ35474 . "MMP13, partial [Canis lupus familiaris]" . . . . . 100.00 478 97.58 98.18 2.81e-110 . . . . 4679 1 45 no EMBL CAA53056 . "collagenase 3 [Homo sapiens]" . . . . . 100.00 471 100.00 100.00 3.01e-113 . . . . 4679 1 46 no EMBL CAA57108 . "collagenase-3 [Homo sapiens]" . . . . . 100.00 471 100.00 100.00 3.01e-113 . . . . 4679 1 47 no GB AAD38037 . "matrix metalloproteinase-13 [Canis lupus familiaris]" . . . . . 80.00 196 98.48 98.48 3.57e-87 . . . . 4679 1 48 no GB AAF17559 . "matrix metalloproteinase-13 [Canis lupus familiaris]" . . . . . 100.00 452 97.58 98.18 2.48e-110 . . . . 4679 1 49 no GB AAH67522 . "Matrix metalloproteinase 13, preproprotein [Homo sapiens]" . . . . . 100.00 471 100.00 100.00 3.01e-113 . . . . 4679 1 50 no GB AAH67523 . "Matrix metallopeptidase 13 (collagenase 3) [Homo sapiens]" . . . . . 100.00 471 100.00 100.00 3.04e-113 . . . . 4679 1 51 no GB AAH74807 . "Matrix metalloproteinase 13, preproprotein [Homo sapiens]" . . . . . 100.00 471 100.00 100.00 3.01e-113 . . . . 4679 1 52 no REF NP_002418 . "collagenase 3 preproprotein [Homo sapiens]" . . . . . 100.00 471 100.00 100.00 3.01e-113 . . . . 4679 1 53 no REF XP_001098794 . "PREDICTED: collagenase 3 isoform 2 [Macaca mulatta]" . . . . . 100.00 489 99.39 99.39 1.81e-112 . . . . 4679 1 54 no REF XP_001098996 . "PREDICTED: collagenase 3 isoform 4 [Macaca mulatta]" . . . . . 100.00 471 99.39 99.39 2.14e-112 . . . . 4679 1 55 no REF XP_001154361 . "PREDICTED: collagenase 3 [Pan troglodytes]" . . . . . 100.00 471 100.00 100.00 2.79e-113 . . . . 4679 1 56 no REF XP_003253103 . "PREDICTED: collagenase 3 [Nomascus leucogenys]" . . . . . 100.00 471 99.39 99.39 2.38e-112 . . . . 4679 1 57 no SP P45452 . "RecName: Full=Collagenase 3; AltName: Full=Matrix metalloproteinase-13; Short=MMP-13; Flags: Precursor" . . . . . 100.00 471 100.00 100.00 3.01e-113 . . . . 4679 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Human Collagenase-3' common 4679 1 MMP-13 abbreviation 4679 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 1 TYR . 4679 1 2 2 ASN . 4679 1 3 3 VAL . 4679 1 4 4 PHE . 4679 1 5 5 PRO . 4679 1 6 6 ARG . 4679 1 7 7 THR . 4679 1 8 8 LEU . 4679 1 9 9 LYS . 4679 1 10 10 TRP . 4679 1 11 11 SER . 4679 1 12 12 LYS . 4679 1 13 13 MET . 4679 1 14 14 ASN . 4679 1 15 15 LEU . 4679 1 16 16 THR . 4679 1 17 17 TYR . 4679 1 18 18 ARG . 4679 1 19 19 ILE . 4679 1 20 20 VAL . 4679 1 21 21 ASN . 4679 1 22 22 TYR . 4679 1 23 23 THR . 4679 1 24 24 PRO . 4679 1 25 25 ASP . 4679 1 26 26 MET . 4679 1 27 27 THR . 4679 1 28 28 HIS . 4679 1 29 29 SER . 4679 1 30 30 GLU . 4679 1 31 31 VAL . 4679 1 32 32 GLU . 4679 1 33 33 LYS . 4679 1 34 34 ALA . 4679 1 35 35 PHE . 4679 1 36 36 LYS . 4679 1 37 37 LYS . 4679 1 38 38 ALA . 4679 1 39 39 PHE . 4679 1 40 40 LYS . 4679 1 41 41 VAL . 4679 1 42 42 TRP . 4679 1 43 43 SER . 4679 1 44 44 ASP . 4679 1 45 45 VAL . 4679 1 46 46 THR . 4679 1 47 47 PRO . 4679 1 48 48 LEU . 4679 1 49 49 ASN . 4679 1 50 50 PHE . 4679 1 51 51 THR . 4679 1 52 52 ARG . 4679 1 53 53 LEU . 4679 1 54 54 HIS . 4679 1 55 55 ASP . 4679 1 56 56 GLY . 4679 1 57 57 ILE . 4679 1 58 58 ALA . 4679 1 59 59 ASP . 4679 1 60 60 ILE . 4679 1 61 61 MET . 4679 1 62 62 ILE . 4679 1 63 63 SER . 4679 1 64 64 PHE . 4679 1 65 65 GLY . 4679 1 66 66 ILE . 4679 1 67 67 LYS . 4679 1 68 68 GLU . 4679 1 69 69 HIS . 4679 1 70 70 GLY . 4679 1 71 71 ASP . 4679 1 72 72 PHE . 4679 1 73 73 TYR . 4679 1 74 74 PRO . 4679 1 75 75 PHE . 4679 1 76 76 ASP . 4679 1 77 77 GLY . 4679 1 78 78 PRO . 4679 1 79 79 SER . 4679 1 80 80 GLY . 4679 1 81 81 LEU . 4679 1 82 82 LEU . 4679 1 83 83 ALA . 4679 1 84 84 HIS . 4679 1 85 85 ALA . 4679 1 86 86 PHE . 4679 1 87 87 PRO . 4679 1 88 88 PRO . 4679 1 89 89 GLY . 4679 1 90 90 PRO . 4679 1 91 91 ASN . 4679 1 92 92 TYR . 4679 1 93 93 GLY . 4679 1 94 94 GLY . 4679 1 95 95 ASP . 4679 1 96 96 ALA . 4679 1 97 97 HIS . 4679 1 98 98 PHE . 4679 1 99 99 ASP . 4679 1 100 100 ASP . 4679 1 101 101 ASP . 4679 1 102 102 GLU . 4679 1 103 103 THR . 4679 1 104 104 TRP . 4679 1 105 105 THR . 4679 1 106 106 SER . 4679 1 107 107 SER . 4679 1 108 108 SER . 4679 1 109 109 LYS . 4679 1 110 110 GLY . 4679 1 111 111 TYR . 4679 1 112 112 ASN . 4679 1 113 113 LEU . 4679 1 114 114 PHE . 4679 1 115 115 LEU . 4679 1 116 116 VAL . 4679 1 117 117 ALA . 4679 1 118 118 ALA . 4679 1 119 119 HIS . 4679 1 120 120 GLU . 4679 1 121 121 PHE . 4679 1 122 122 GLY . 4679 1 123 123 HIS . 4679 1 124 124 SER . 4679 1 125 125 LEU . 4679 1 126 126 GLY . 4679 1 127 127 LEU . 4679 1 128 128 ASP . 4679 1 129 129 HIS . 4679 1 130 130 SER . 4679 1 131 131 LYS . 4679 1 132 132 ASP . 4679 1 133 133 PRO . 4679 1 134 134 GLY . 4679 1 135 135 ALA . 4679 1 136 136 LEU . 4679 1 137 137 MET . 4679 1 138 138 PHE . 4679 1 139 139 PRO . 4679 1 140 140 ILE . 4679 1 141 141 TYR . 4679 1 142 142 THR . 4679 1 143 143 TYR . 4679 1 144 144 THR . 4679 1 145 145 GLY . 4679 1 146 146 LYS . 4679 1 147 147 SER . 4679 1 148 148 HIS . 4679 1 149 149 PHE . 4679 1 150 150 MET . 4679 1 151 151 LEU . 4679 1 152 152 PRO . 4679 1 153 153 ASP . 4679 1 154 154 ASP . 4679 1 155 155 ASP . 4679 1 156 156 VAL . 4679 1 157 157 GLN . 4679 1 158 158 GLY . 4679 1 159 159 ILE . 4679 1 160 160 GLN . 4679 1 161 161 SER . 4679 1 162 162 LEU . 4679 1 163 163 TYR . 4679 1 164 164 GLY . 4679 1 165 165 PRO . 4679 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 . TYR 1 1 4679 1 . ASN 2 2 4679 1 . VAL 3 3 4679 1 . PHE 4 4 4679 1 . PRO 5 5 4679 1 . ARG 6 6 4679 1 . THR 7 7 4679 1 . LEU 8 8 4679 1 . LYS 9 9 4679 1 . TRP 10 10 4679 1 . SER 11 11 4679 1 . LYS 12 12 4679 1 . MET 13 13 4679 1 . ASN 14 14 4679 1 . LEU 15 15 4679 1 . THR 16 16 4679 1 . TYR 17 17 4679 1 . ARG 18 18 4679 1 . ILE 19 19 4679 1 . VAL 20 20 4679 1 . ASN 21 21 4679 1 . TYR 22 22 4679 1 . THR 23 23 4679 1 . PRO 24 24 4679 1 . ASP 25 25 4679 1 . MET 26 26 4679 1 . THR 27 27 4679 1 . HIS 28 28 4679 1 . SER 29 29 4679 1 . GLU 30 30 4679 1 . VAL 31 31 4679 1 . GLU 32 32 4679 1 . LYS 33 33 4679 1 . ALA 34 34 4679 1 . PHE 35 35 4679 1 . LYS 36 36 4679 1 . LYS 37 37 4679 1 . ALA 38 38 4679 1 . PHE 39 39 4679 1 . LYS 40 40 4679 1 . VAL 41 41 4679 1 . TRP 42 42 4679 1 . SER 43 43 4679 1 . ASP 44 44 4679 1 . VAL 45 45 4679 1 . THR 46 46 4679 1 . PRO 47 47 4679 1 . LEU 48 48 4679 1 . ASN 49 49 4679 1 . PHE 50 50 4679 1 . THR 51 51 4679 1 . ARG 52 52 4679 1 . LEU 53 53 4679 1 . HIS 54 54 4679 1 . ASP 55 55 4679 1 . GLY 56 56 4679 1 . ILE 57 57 4679 1 . ALA 58 58 4679 1 . ASP 59 59 4679 1 . ILE 60 60 4679 1 . MET 61 61 4679 1 . ILE 62 62 4679 1 . SER 63 63 4679 1 . PHE 64 64 4679 1 . GLY 65 65 4679 1 . ILE 66 66 4679 1 . LYS 67 67 4679 1 . GLU 68 68 4679 1 . HIS 69 69 4679 1 . GLY 70 70 4679 1 . ASP 71 71 4679 1 . PHE 72 72 4679 1 . TYR 73 73 4679 1 . PRO 74 74 4679 1 . PHE 75 75 4679 1 . ASP 76 76 4679 1 . GLY 77 77 4679 1 . PRO 78 78 4679 1 . SER 79 79 4679 1 . GLY 80 80 4679 1 . LEU 81 81 4679 1 . LEU 82 82 4679 1 . ALA 83 83 4679 1 . HIS 84 84 4679 1 . ALA 85 85 4679 1 . PHE 86 86 4679 1 . PRO 87 87 4679 1 . PRO 88 88 4679 1 . GLY 89 89 4679 1 . PRO 90 90 4679 1 . ASN 91 91 4679 1 . TYR 92 92 4679 1 . GLY 93 93 4679 1 . GLY 94 94 4679 1 . ASP 95 95 4679 1 . ALA 96 96 4679 1 . HIS 97 97 4679 1 . PHE 98 98 4679 1 . ASP 99 99 4679 1 . ASP 100 100 4679 1 . ASP 101 101 4679 1 . GLU 102 102 4679 1 . THR 103 103 4679 1 . TRP 104 104 4679 1 . THR 105 105 4679 1 . SER 106 106 4679 1 . SER 107 107 4679 1 . SER 108 108 4679 1 . LYS 109 109 4679 1 . GLY 110 110 4679 1 . TYR 111 111 4679 1 . ASN 112 112 4679 1 . LEU 113 113 4679 1 . PHE 114 114 4679 1 . LEU 115 115 4679 1 . VAL 116 116 4679 1 . ALA 117 117 4679 1 . ALA 118 118 4679 1 . HIS 119 119 4679 1 . GLU 120 120 4679 1 . PHE 121 121 4679 1 . GLY 122 122 4679 1 . HIS 123 123 4679 1 . SER 124 124 4679 1 . LEU 125 125 4679 1 . GLY 126 126 4679 1 . LEU 127 127 4679 1 . ASP 128 128 4679 1 . HIS 129 129 4679 1 . SER 130 130 4679 1 . LYS 131 131 4679 1 . ASP 132 132 4679 1 . PRO 133 133 4679 1 . GLY 134 134 4679 1 . ALA 135 135 4679 1 . LEU 136 136 4679 1 . MET 137 137 4679 1 . PHE 138 138 4679 1 . PRO 139 139 4679 1 . ILE 140 140 4679 1 . TYR 141 141 4679 1 . THR 142 142 4679 1 . TYR 143 143 4679 1 . THR 144 144 4679 1 . GLY 145 145 4679 1 . LYS 146 146 4679 1 . SER 147 147 4679 1 . HIS 148 148 4679 1 . PHE 149 149 4679 1 . MET 150 150 4679 1 . LEU 151 151 4679 1 . PRO 152 152 4679 1 . ASP 153 153 4679 1 . ASP 154 154 4679 1 . ASP 155 155 4679 1 . VAL 156 156 4679 1 . GLN 157 157 4679 1 . GLY 158 158 4679 1 . ILE 159 159 4679 1 . GLN 160 160 4679 1 . SER 161 161 4679 1 . LEU 162 162 4679 1 . TYR 163 163 4679 1 . GLY 164 164 4679 1 . PRO 165 165 4679 1 stop_ save_ save_WAY _Entity.Sf_category entity _Entity.Sf_framecode WAY _Entity.Entry_ID 4679 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name WAY-151693 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID WAY _Entity.Nonpolymer_comp_label $chem_comp_WAY _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID WAY-151693 common 4679 2 WAY abbreviation 4679 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . WAY . 4679 2 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 . WAY 1 1 4679 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4679 _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 $MMP-13 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 4679 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 4679 _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 $MMP-13 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pProMMP-13 . . . . . . 4679 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_WAY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_WAY _Chem_comp.Entry_ID 4679 _Chem_comp.ID WAY _Chem_comp.Provenance PDB _Chem_comp.Name N-HYDROXY-2-[(4-METHOXY-BENZENESULFONYL)-PYRIDIN-3-YLMETHYL-AMINO]-3-METHYL-BENZAMIDE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code WAY _Chem_comp.PDB_code WAY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-08-18 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code WAY _Chem_comp.Number_atoms_all 51 _Chem_comp.Number_atoms_nh 30 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14-16-6-4-12-22-13-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13,26H,14H2,1-2H3,(H,23,25) _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 WAY-151693 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C21 H21 N3 O5 S' _Chem_comp.Formula_weight 427.474 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1FM1 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14-16-6-4-12-22-13-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13,26H,14H2,1-2H3,(H,23,25) InChI InChI 1.03 4679 WAY AINJYWXKBKRQSX-UHFFFAOYSA-N InChIKey InChI 1.03 4679 WAY O=C(NO)c3cccc(c3N(S(=O)(=O)c1ccc(OC)cc1)Cc2cccnc2)C SMILES ACDLabs 10.04 4679 WAY COc1ccc(cc1)[S](=O)(=O)N(Cc2cccnc2)c3c(C)cccc3C(=O)NO SMILES CACTVS 3.341 4679 WAY Cc1cccc(c1N(Cc2cccnc2)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO SMILES 'OpenEye OEToolkits' 1.5.0 4679 WAY COc1ccc(cc1)[S](=O)(=O)N(Cc2cccnc2)c3c(C)cccc3C(=O)NO SMILES_CANONICAL CACTVS 3.341 4679 WAY Cc1cccc(c1N(Cc2cccnc2)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4679 WAY 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](pyridin-3-ylmethyl)amino}-3-methylbenzamide 'SYSTEMATIC NAME' ACDLabs 10.04 4679 WAY N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-benzamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4679 WAY 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 C1 C1 . C . . N 0 . . . 1 yes no . . . . 2.037 . -4.234 . 1.605 . -1.328 -0.191 -1.079 1 . 4679 WAY C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 0.178 . -4.922 . -0.141 . -1.726 0.870 1.143 7 . 4679 WAY C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 0.637 . -4.460 . 1.193 . -2.225 0.220 -0.082 2 . 4679 WAY C27 C27 C27 C27 . C . . N 0 . . . 1 yes no . . . . 4.822 . -6.086 . 1.545 . 1.113 1.062 -2.815 19 . 4679 WAY C35 C35 C35 C35 . C . . N 0 . . . 1 yes no . . . . 4.165 . -3.609 . -1.735 . 0.968 -0.810 1.546 21 . 4679 WAY C38 C38 C38 C38 . C . . N 0 . . . 1 yes no . . . . 4.792 . -4.371 . -4.498 . 0.983 -0.266 4.258 24 . 4679 WAY C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 2.326 . -3.771 . 2.977 . -1.811 -0.802 -2.229 6 . 4679 WAY CA CA CA CA . C . . N 0 . . . 1 no no . . . . 6.227 . -5.369 . -6.330 . 2.105 0.861 5.833 28 . 4679 WAY CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 yes no . . . . 3.532 . -3.711 . -4.166 . 0.003 -1.087 3.719 23 . 4679 WAY CB2 CB2 CB2 CB2 . C . . N 0 . . . 1 yes no . . . . 5.746 . -4.644 . -3.390 . 1.952 0.285 3.433 25 . 4679 WAY CC1 CC1 CC1 CC1 . C . . N 0 . . . 1 yes no . . . . 3.220 . -3.332 . -2.798 . -0.002 -1.357 2.365 22 . 4679 WAY CC2 CC2 CC2 CC2 . C . . N 0 . . . 1 yes no . . . . 5.427 . -4.263 . -2.024 . 1.946 0.007 2.080 26 . 4679 WAY CD CD CD CD . C . . N 0 . . . 1 no no . . . . 3.661 . -5.802 . 0.636 . 0.660 1.243 -1.389 14 . 4679 WAY CE CE CE CE . C . . N 0 . . . 1 no no . . . . 3.729 . -3.518 . 3.473 . -0.853 -1.253 -3.302 11 . 4679 WAY CF1 CF1 CF1 CF1 . C . . N 0 . . . 1 yes no . . . . 1.230 . -3.542 . 3.905 . -3.168 -0.997 -2.390 5 . 4679 WAY CF2 CF2 CF2 CF2 . C . . N 0 . . . 1 yes no . . . . -0.430 . -4.217 . 2.158 . -3.597 0.021 -0.263 3 . 4679 WAY CH CH CH CH . C . . N 0 . . . 1 yes no . . . . -0.141 . -3.763 . 3.502 . -4.057 -0.586 -1.410 4 . 4679 WAY CI CI CI CI . C . . N 0 . . . 1 yes no . . . . 6.181 . -5.741 . 1.189 . 0.262 1.365 -3.867 20 . 4679 WAY CJ CJ CJ CJ . C . . N 0 . . . 1 yes no . . . . 4.620 . -6.718 . 2.813 . 2.385 0.598 -3.091 18 . 4679 WAY CK CK CK CK . C . . N 0 . . . 1 yes no . . . . 7.277 . -6.028 . 2.084 . 0.722 1.182 -5.162 15 . 4679 WAY CM CM CM CM . C . . N 0 . . . 1 yes no . . . . 6.974 . -6.663 . 3.332 . 2.005 0.709 -5.360 16 . 4679 WAY H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . -0.257 . -3.055 . -0.858 . -3.545 1.137 1.971 34 . 4679 WAY H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . -1.277 . -4.584 . -2.560 . -2.886 2.105 3.812 35 . 4679 WAY HA1 HA1 HA1 HA1 . H . . N 0 . . . 1 no no . . . . 6.193 . -5.532 . -7.409 . 2.152 1.104 6.894 49 . 4679 WAY HA2 HA2 HA2 HA2 . H . . N 0 . . . 1 no no . . . . 6.341 . -6.338 . -5.842 . 3.025 0.358 5.534 50 . 4679 WAY HA3 HA3 HA3 HA3 . H . . N 0 . . . 1 no no . . . . 7.105 . -4.763 . -6.101 . 1.989 1.778 5.255 51 . 4679 WAY HB1 HB1 HB1 HB1 . H . . N 0 . . . 1 no no . . . . 2.810 . -3.493 . -4.937 . -0.754 -1.515 4.359 46 . 4679 WAY HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 6.691 . -5.130 . -3.584 . 2.717 0.924 3.850 47 . 4679 WAY HC1 HC1 HC1 HC1 . H . . N 0 . . . 1 no no . . . . 2.286 . -2.844 . -2.558 . -0.764 -1.996 1.945 45 . 4679 WAY HC2 HC2 HC2 HC2 . H . . N 0 . . . 1 no no . . . . 6.118 . -4.460 . -1.216 . 2.704 0.432 1.438 48 . 4679 WAY HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 3.971 . -5.943 . -0.399 . -0.063 2.057 -1.339 39 . 4679 WAY HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 2.856 . -6.506 . 0.846 . 1.519 1.481 -0.762 40 . 4679 WAY HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 4.460 . -3.643 . 2.679 . -0.545 -2.280 -3.105 36 . 4679 WAY HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 3.994 . -4.206 . 4.272 . -1.345 -1.201 -4.273 37 . 4679 WAY HE3 HE3 HE3 HE3 . H . . N 0 . . . 1 no no . . . . 3.836 . -2.509 . 3.862 . 0.022 -0.604 -3.302 38 . 4679 WAY HF1 HF1 HF1 HF1 . H . . N 0 . . . 1 no no . . . . 1.430 . -3.203 . 4.911 . -3.539 -1.472 -3.286 33 . 4679 WAY HF2 HF2 HF2 HF2 . H . . N 0 . . . 1 no no . . . . -1.461 . -4.377 . 1.874 . -4.294 0.340 0.497 31 . 4679 WAY HH HH HH HH . H . . N 0 . . . 1 no no . . . . -0.950 . -3.591 . 4.197 . -5.117 -0.743 -1.546 32 . 4679 WAY HI HI HI HI . H . . N 0 . . . 1 no no . . . . 6.385 . -5.263 . 0.242 . -0.735 1.733 -3.681 44 . 4679 WAY HJ HJ HJ HJ . H . . N 0 . . . 1 no no . . . . 3.604 . -6.976 . 3.082 . 3.055 0.360 -2.277 43 . 4679 WAY HK HK HK HK . H . . N 0 . . . 1 no no . . . . 8.292 . -5.770 . 1.815 . 0.086 1.407 -6.005 41 . 4679 WAY HL HL HL HL . H . . N 0 . . . 1 no no . . . . 7.781 . -6.885 . 4.015 . 2.371 0.563 -6.366 42 . 4679 WAY N12 N12 N12 N12 . N . . N 0 . . . 1 no no . . . . -0.152 . -4.026 . -1.084 . -2.592 1.273 2.093 9 . 4679 WAY N20 N20 N20 N20 . N . . N 0 . . . 1 no no . . . . 3.103 . -4.443 . 0.749 . 0.036 0.006 -0.914 12 . 4679 WAY N25 N25 N25 N25 . N . . N 0 . . . 1 yes no . . . . 5.668 . -7.002 . 3.691 . 2.788 0.431 -4.336 17 . 4679 WAY O11 O11 O11 O11 . O . . N 0 . . . 1 no no . . . . 0.289 . -6.096 . -0.488 . -0.532 1.041 1.297 8 . 4679 WAY O13 O13 O13 O13 . O . . N 0 . . . 1 no no . . . . -0.340 . -4.515 . -2.384 . -2.112 1.897 3.270 10 . 4679 WAY O45 O45 O45 O45 . O . . N 0 . . . 1 no no . . . . 5.026 . -4.715 . -5.880 . 0.990 0.000 5.590 27 . 4679 WAY O50 O50 O50 O50 . O . . N 0 . . . 1 no no . . . . 5.010 . -2.842 . 0.585 . 2.289 -0.933 -0.627 29 . 4679 WAY O51 O51 O51 O51 . O . . N 0 . . . 1 no no . . . . 2.782 . -2.108 . -0.152 . 0.236 -2.371 -0.327 30 . 4679 WAY S21 S21 S21 S21 . S . . N 0 . . . 1 no no . . . . 3.771 . -3.144 . -0.060 . 0.959 -1.157 -0.181 13 . 4679 WAY 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 yes N 1 . 4679 WAY 2 . SING C1 C6 yes N 2 . 4679 WAY 3 . SING C1 N20 no N 3 . 4679 WAY 4 . SING C2 CF2 yes N 4 . 4679 WAY 5 . SING C2 C10 no N 5 . 4679 WAY 6 . DOUB CF2 CH yes N 6 . 4679 WAY 7 . SING CF2 HF2 no N 7 . 4679 WAY 8 . SING CH CF1 yes N 8 . 4679 WAY 9 . SING CH HH no N 9 . 4679 WAY 10 . DOUB CF1 C6 yes N 10 . 4679 WAY 11 . SING CF1 HF1 no N 11 . 4679 WAY 12 . SING C6 CE no N 12 . 4679 WAY 13 . DOUB C10 O11 no N 13 . 4679 WAY 14 . SING C10 N12 no N 14 . 4679 WAY 15 . SING N12 O13 no N 15 . 4679 WAY 16 . SING N12 H14 no N 16 . 4679 WAY 17 . SING O13 H15 no N 17 . 4679 WAY 18 . SING CE HE1 no N 18 . 4679 WAY 19 . SING CE HE2 no N 19 . 4679 WAY 20 . SING CE HE3 no N 20 . 4679 WAY 21 . SING N20 S21 no N 21 . 4679 WAY 22 . SING N20 CD no N 22 . 4679 WAY 23 . SING S21 C35 no N 23 . 4679 WAY 24 . DOUB S21 O50 no N 24 . 4679 WAY 25 . DOUB S21 O51 no N 25 . 4679 WAY 26 . SING CD C27 no N 26 . 4679 WAY 27 . SING CD HD1 no N 27 . 4679 WAY 28 . SING CD HD2 no N 28 . 4679 WAY 29 . DOUB CK CM yes N 29 . 4679 WAY 30 . SING CK CI yes N 30 . 4679 WAY 31 . SING CK HK no N 31 . 4679 WAY 32 . SING CM N25 yes N 32 . 4679 WAY 33 . SING CM HL no N 33 . 4679 WAY 34 . DOUB N25 CJ yes N 34 . 4679 WAY 35 . SING CJ C27 yes N 35 . 4679 WAY 36 . SING CJ HJ no N 36 . 4679 WAY 37 . DOUB C27 CI yes N 37 . 4679 WAY 38 . SING CI HI no N 38 . 4679 WAY 39 . DOUB C35 CC1 yes N 39 . 4679 WAY 40 . SING C35 CC2 yes N 40 . 4679 WAY 41 . SING CC1 CB1 yes N 41 . 4679 WAY 42 . SING CC1 HC1 no N 42 . 4679 WAY 43 . DOUB CB1 C38 yes N 43 . 4679 WAY 44 . SING CB1 HB1 no N 44 . 4679 WAY 45 . SING C38 CB2 yes N 45 . 4679 WAY 46 . SING C38 O45 no N 46 . 4679 WAY 47 . DOUB CB2 CC2 yes N 47 . 4679 WAY 48 . SING CB2 HB2 no N 48 . 4679 WAY 49 . SING CC2 HC2 no N 49 . 4679 WAY 50 . SING O45 CA no N 50 . 4679 WAY 51 . SING CA HA1 no N 51 . 4679 WAY 52 . SING CA HA2 no N 52 . 4679 WAY 53 . SING CA HA3 no N 53 . 4679 WAY stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4679 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Human Collagenase-3' [U-15N] . . 1 $MMP-13 . . 1.0 . . mM . . . . 4679 1 2 WAY-151693 . . . 2 $WAY . . 1.0 . . mM . . . . 4679 1 3 Tris-Base [U-2H] . . . . . . 10 . . mM . . . . 4679 1 4 NaCl . . . . . . . 100 . . mM . . . . 4679 1 5 CaCl2 . . . . . . . 5 . . mM . . . . 4679 1 6 ZnCl2 . . . . . . . 0.1 . . mM . . . . 4679 1 7 NaN3 . . . . . . . 2 . . mM . . . . 4679 1 8 DTT [U-2H] . . . . . . 10 . . mM . . . . 4679 1 9 H2O . . . . . . . 90 . . % . . . . 4679 1 10 D2O . . . . . . . 10 . . % . . . . 4679 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4679 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Human Collagenase-3' '[U-13C; U-15N]' . . 1 $MMP-13 . . 1.0 . . mM . . . . 4679 2 2 WAY-151693 . . . 2 $WAY . . 1.0 . . mM . . . . 4679 2 3 Tris-Base [U-2H] . . . . . . 10 . . mM . . . . 4679 2 4 NaCl . . . . . . . 100 . . mM . . . . 4679 2 5 CaCl2 . . . . . . . 5 . . mM . . . . 4679 2 6 ZnCl2 . . . . . . . 0.1 . . mM . . . . 4679 2 7 NaN3 . . . . . . . 2 . . mM . . . . 4679 2 8 DTT [U-2H] . . . . . . 10 . . mM . . . . 4679 2 9 H2O . . . . . . . 90 . . % . . . . 4679 2 10 D2O . . . . . . . 10 . . % . . . . 4679 2 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 4679 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.05 pH 4679 1 temperature 308 0.2 K 4679 1 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 4679 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX-2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4679 _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 AMX-2 . 600 . . . 4679 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 4679 _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 . . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4679 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4679 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 4679 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 4679 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449537 . . . 1 $entry_citation . . 1 $entry_citation 4679 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4679 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4679 1 . . 2 $sample_2 . 4679 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 TYR CA C 13 55.5800 0.25 . . . . . . . . . . 4679 1 2 . 1 1 1 1 TYR HA H 1 4.3200 0.2 . . . . . . . . . . 4679 1 3 . 1 1 1 1 TYR CB C 13 38.0900 0.25 . . . . . . . . . . 4679 1 4 . 1 1 1 1 TYR HB3 H 1 3.3200 0.2 . . . . . . . . . . 4679 1 5 . 1 1 1 1 TYR HB2 H 1 3.0900 0.2 . . . . . . . . . . 4679 1 6 . 1 1 1 1 TYR CD1 C 13 129.7000 0.25 . . . . . . . . . . 4679 1 7 . 1 1 1 1 TYR HD1 H 1 6.8400 0.2 . . . . . . . . . . 4679 1 8 . 1 1 1 1 TYR C C 13 171.7100 0.25 . . . . . . . . . . 4679 1 9 . 1 1 2 2 ASN N N 15 118.9500 0.25 . . . . . . . . . . 4679 1 10 . 1 1 2 2 ASN H H 1 9.8000 0.2 . . . . . . . . . . 4679 1 11 . 1 1 2 2 ASN CA C 13 53.4000 0.25 . . . . . . . . . . 4679 1 12 . 1 1 2 2 ASN HA H 1 5.0700 0.2 . . . . . . . . . . 4679 1 13 . 1 1 2 2 ASN CB C 13 43.3000 0.25 . . . . . . . . . . 4679 1 14 . 1 1 2 2 ASN HB3 H 1 2.5000 0.2 . . . . . . . . . . 4679 1 15 . 1 1 2 2 ASN C C 13 173.3200 0.25 . . . . . . . . . . 4679 1 16 . 1 1 3 3 VAL N N 15 115.4800 0.25 . . . . . . . . . . 4679 1 17 . 1 1 3 3 VAL H H 1 8.4000 0.2 . . . . . . . . . . 4679 1 18 . 1 1 3 3 VAL CA C 13 59.8200 0.25 . . . . . . . . . . 4679 1 19 . 1 1 3 3 VAL HA H 1 4.7450 0.2 . . . . . . . . . . 4679 1 20 . 1 1 3 3 VAL CB C 13 32.5300 0.25 . . . . . . . . . . 4679 1 21 . 1 1 3 3 VAL HB H 1 2.7600 0.2 . . . . . . . . . . 4679 1 22 . 1 1 3 3 VAL CG1 C 13 19.0000 0.25 . . . . . . . . . . 4679 1 23 . 1 1 3 3 VAL HG11 H 1 1.2700 0.2 . . . . . . . . . . 4679 1 24 . 1 1 3 3 VAL HG12 H 1 1.2700 0.2 . . . . . . . . . . 4679 1 25 . 1 1 3 3 VAL HG13 H 1 1.2700 0.2 . . . . . . . . . . 4679 1 26 . 1 1 3 3 VAL CG2 C 13 18.6000 0.25 . . . . . . . . . . 4679 1 27 . 1 1 3 3 VAL HG21 H 1 1.0400 0.2 . . . . . . . . . . 4679 1 28 . 1 1 3 3 VAL HG22 H 1 1.0400 0.2 . . . . . . . . . . 4679 1 29 . 1 1 3 3 VAL HG23 H 1 1.0400 0.2 . . . . . . . . . . 4679 1 30 . 1 1 3 3 VAL C C 13 176.3700 0.25 . . . . . . . . . . 4679 1 31 . 1 1 4 4 PHE N N 15 121.4300 0.25 . . . . . . . . . . 4679 1 32 . 1 1 4 4 PHE H H 1 8.0400 0.2 . . . . . . . . . . 4679 1 33 . 1 1 4 4 PHE CA C 13 58.6600 0.25 . . . . . . . . . . 4679 1 34 . 1 1 4 4 PHE HA H 1 4.3200 0.2 . . . . . . . . . . 4679 1 35 . 1 1 4 4 PHE CB C 13 43.3000 0.25 . . . . . . . . . . 4679 1 36 . 1 1 4 4 PHE HB3 H 1 3.8700 0.2 . . . . . . . . . . 4679 1 37 . 1 1 4 4 PHE HD1 H 1 7.2700 0.2 . . . . . . . . . . 4679 1 38 . 1 1 5 5 PRO CA C 13 64.3300 0.25 . . . . . . . . . . 4679 1 39 . 1 1 5 5 PRO HA H 1 4.4100 0.2 . . . . . . . . . . 4679 1 40 . 1 1 5 5 PRO CB C 13 31.7000 0.25 . . . . . . . . . . 4679 1 41 . 1 1 5 5 PRO HB3 H 1 1.9300 0.2 . . . . . . . . . . 4679 1 42 . 1 1 5 5 PRO HB2 H 1 2.3800 0.2 . . . . . . . . . . 4679 1 43 . 1 1 5 5 PRO CG C 13 28.1000 0.25 . . . . . . . . . . 4679 1 44 . 1 1 5 5 PRO HG3 H 1 2.1900 0.2 . . . . . . . . . . 4679 1 45 . 1 1 5 5 PRO CD C 13 49.3000 0.25 . . . . . . . . . . 4679 1 46 . 1 1 5 5 PRO HD3 H 1 3.7000 0.2 . . . . . . . . . . 4679 1 47 . 1 1 5 5 PRO HD2 H 1 3.4800 0.2 . . . . . . . . . . 4679 1 48 . 1 1 5 5 PRO C C 13 177.2100 0.25 . . . . . . . . . . 4679 1 49 . 1 1 6 6 ARG N N 15 116.0900 0.25 . . . . . . . . . . 4679 1 50 . 1 1 6 6 ARG H H 1 8.4800 0.2 . . . . . . . . . . 4679 1 51 . 1 1 6 6 ARG CA C 13 57.7000 0.25 . . . . . . . . . . 4679 1 52 . 1 1 6 6 ARG HA H 1 3.9950 0.2 . . . . . . . . . . 4679 1 53 . 1 1 6 6 ARG CB C 13 28.0700 0.25 . . . . . . . . . . 4679 1 54 . 1 1 6 6 ARG HB3 H 1 1.6300 0.2 . . . . . . . . . . 4679 1 55 . 1 1 6 6 ARG CG C 13 32.9000 0.25 . . . . . . . . . . 4679 1 56 . 1 1 6 6 ARG HG3 H 1 1.6400 0.2 . . . . . . . . . . 4679 1 57 . 1 1 6 6 ARG CD C 13 43.4000 0.25 . . . . . . . . . . 4679 1 58 . 1 1 6 6 ARG HD3 H 1 3.2500 0.2 . . . . . . . . . . 4679 1 59 . 1 1 6 6 ARG C C 13 175.8300 0.25 . . . . . . . . . . 4679 1 60 . 1 1 7 7 THR N N 15 114.3500 0.25 . . . . . . . . . . 4679 1 61 . 1 1 7 7 THR H H 1 8.4100 0.2 . . . . . . . . . . 4679 1 62 . 1 1 7 7 THR CA C 13 62.6200 0.25 . . . . . . . . . . 4679 1 63 . 1 1 7 7 THR HA H 1 3.8650 0.2 . . . . . . . . . . 4679 1 64 . 1 1 7 7 THR CB C 13 67.4600 0.25 . . . . . . . . . . 4679 1 65 . 1 1 7 7 THR HB H 1 4.3200 0.2 . . . . . . . . . . 4679 1 66 . 1 1 7 7 THR CG2 C 13 22.7000 0.25 . . . . . . . . . . 4679 1 67 . 1 1 7 7 THR HG21 H 1 1.2400 0.2 . . . . . . . . . . 4679 1 68 . 1 1 7 7 THR HG22 H 1 1.2400 0.2 . . . . . . . . . . 4679 1 69 . 1 1 7 7 THR HG23 H 1 1.2400 0.2 . . . . . . . . . . 4679 1 70 . 1 1 7 7 THR C C 13 173.8300 0.25 . . . . . . . . . . 4679 1 71 . 1 1 8 8 LEU N N 15 122.6900 0.25 . . . . . . . . . . 4679 1 72 . 1 1 8 8 LEU H H 1 6.8900 0.2 . . . . . . . . . . 4679 1 73 . 1 1 8 8 LEU CA C 13 54.7000 0.25 . . . . . . . . . . 4679 1 74 . 1 1 8 8 LEU HA H 1 4.2900 0.2 . . . . . . . . . . 4679 1 75 . 1 1 8 8 LEU CB C 13 42.2200 0.25 . . . . . . . . . . 4679 1 76 . 1 1 8 8 LEU HB3 H 1 1.6200 0.2 . . . . . . . . . . 4679 1 77 . 1 1 8 8 LEU HB2 H 1 1.3600 0.2 . . . . . . . . . . 4679 1 78 . 1 1 8 8 LEU CG C 13 26.5000 0.25 . . . . . . . . . . 4679 1 79 . 1 1 8 8 LEU HG H 1 1.7100 0.2 . . . . . . . . . . 4679 1 80 . 1 1 8 8 LEU CD1 C 13 25.7000 0.25 . . . . . . . . . . 4679 1 81 . 1 1 8 8 LEU HD11 H 1 0.8200 0.2 . . . . . . . . . . 4679 1 82 . 1 1 8 8 LEU HD12 H 1 0.8200 0.2 . . . . . . . . . . 4679 1 83 . 1 1 8 8 LEU HD13 H 1 0.8200 0.2 . . . . . . . . . . 4679 1 84 . 1 1 8 8 LEU CD2 C 13 22.7000 0.25 . . . . . . . . . . 4679 1 85 . 1 1 8 8 LEU HD21 H 1 0.8200 0.2 . . . . . . . . . . 4679 1 86 . 1 1 8 8 LEU HD22 H 1 0.8200 0.2 . . . . . . . . . . 4679 1 87 . 1 1 8 8 LEU HD23 H 1 0.8200 0.2 . . . . . . . . . . 4679 1 88 . 1 1 8 8 LEU C C 13 175.8000 0.25 . . . . . . . . . . 4679 1 89 . 1 1 9 9 LYS N N 15 116.6200 0.25 . . . . . . . . . . 4679 1 90 . 1 1 9 9 LYS H H 1 7.8500 0.2 . . . . . . . . . . 4679 1 91 . 1 1 9 9 LYS CA C 13 55.0200 0.25 . . . . . . . . . . 4679 1 92 . 1 1 9 9 LYS HA H 1 4.5050 0.2 . . . . . . . . . . 4679 1 93 . 1 1 9 9 LYS CB C 13 34.6000 0.25 . . . . . . . . . . 4679 1 94 . 1 1 9 9 LYS HB3 H 1 1.8400 0.2 . . . . . . . . . . 4679 1 95 . 1 1 9 9 LYS CG C 13 22.9000 0.25 . . . . . . . . . . 4679 1 96 . 1 1 9 9 LYS HG3 H 1 1.4700 0.2 . . . . . . . . . . 4679 1 97 . 1 1 9 9 LYS HG2 H 1 1.1900 0.2 . . . . . . . . . . 4679 1 98 . 1 1 9 9 LYS CD C 13 29.7000 0.25 . . . . . . . . . . 4679 1 99 . 1 1 9 9 LYS HD3 H 1 1.5600 0.2 . . . . . . . . . . 4679 1 100 . 1 1 9 9 LYS HD2 H 1 1.4700 0.2 . . . . . . . . . . 4679 1 101 . 1 1 9 9 LYS CE C 13 42.0000 0.25 . . . . . . . . . . 4679 1 102 . 1 1 9 9 LYS HE3 H 1 2.9600 0.2 . . . . . . . . . . 4679 1 103 . 1 1 9 9 LYS C C 13 175.5800 0.25 . . . . . . . . . . 4679 1 104 . 1 1 10 10 TRP N N 15 122.8000 0.25 . . . . . . . . . . 4679 1 105 . 1 1 10 10 TRP H H 1 8.2000 0.2 . . . . . . . . . . 4679 1 106 . 1 1 10 10 TRP CA C 13 57.9200 0.25 . . . . . . . . . . 4679 1 107 . 1 1 10 10 TRP HA H 1 4.6000 0.2 . . . . . . . . . . 4679 1 108 . 1 1 10 10 TRP CB C 13 30.4100 0.25 . . . . . . . . . . 4679 1 109 . 1 1 10 10 TRP HB3 H 1 3.6100 0.2 . . . . . . . . . . 4679 1 110 . 1 1 10 10 TRP HB2 H 1 3.2900 0.2 . . . . . . . . . . 4679 1 111 . 1 1 10 10 TRP HD1 H 1 7.3700 0.2 . . . . . . . . . . 4679 1 112 . 1 1 10 10 TRP NE1 N 15 128.7700 0.25 . . . . . . . . . . 4679 1 113 . 1 1 10 10 TRP HE1 H 1 10.7300 0.2 . . . . . . . . . . 4679 1 114 . 1 1 10 10 TRP CE3 C 13 121.6000 0.25 . . . . . . . . . . 4679 1 115 . 1 1 10 10 TRP HE3 H 1 7.8800 0.2 . . . . . . . . . . 4679 1 116 . 1 1 10 10 TRP CZ3 C 13 121.7000 0.25 . . . . . . . . . . 4679 1 117 . 1 1 10 10 TRP HZ3 H 1 7.0900 0.2 . . . . . . . . . . 4679 1 118 . 1 1 10 10 TRP CH2 C 13 124.9000 0.25 . . . . . . . . . . 4679 1 119 . 1 1 10 10 TRP HH2 H 1 7.5300 0.2 . . . . . . . . . . 4679 1 120 . 1 1 10 10 TRP CZ2 C 13 112.6000 0.25 . . . . . . . . . . 4679 1 121 . 1 1 10 10 TRP HZ2 H 1 7.4000 0.2 . . . . . . . . . . 4679 1 122 . 1 1 11 11 SER CA C 13 58.4400 0.25 . . . . . . . . . . 4679 1 123 . 1 1 11 11 SER HA H 1 4.6500 0.2 . . . . . . . . . . 4679 1 124 . 1 1 11 11 SER CB C 13 63.5200 0.25 . . . . . . . . . . 4679 1 125 . 1 1 11 11 SER HB3 H 1 4.2100 0.2 . . . . . . . . . . 4679 1 126 . 1 1 11 11 SER HB2 H 1 4.0800 0.2 . . . . . . . . . . 4679 1 127 . 1 1 11 11 SER C C 13 172.8300 0.25 . . . . . . . . . . 4679 1 128 . 1 1 12 12 LYS N N 15 119.0500 0.25 . . . . . . . . . . 4679 1 129 . 1 1 12 12 LYS H H 1 7.5200 0.2 . . . . . . . . . . 4679 1 130 . 1 1 12 12 LYS CA C 13 54.0850 0.25 . . . . . . . . . . 4679 1 131 . 1 1 12 12 LYS HA H 1 4.7450 0.2 . . . . . . . . . . 4679 1 132 . 1 1 12 12 LYS CB C 13 34.5300 0.25 . . . . . . . . . . 4679 1 133 . 1 1 12 12 LYS HB3 H 1 1.9300 0.2 . . . . . . . . . . 4679 1 134 . 1 1 12 12 LYS HB2 H 1 2.8900 0.2 . . . . . . . . . . 4679 1 135 . 1 1 12 12 LYS CG C 13 23.6000 0.25 . . . . . . . . . . 4679 1 136 . 1 1 12 12 LYS HG3 H 1 1.4400 0.2 . . . . . . . . . . 4679 1 137 . 1 1 12 12 LYS HG2 H 1 1.2800 0.2 . . . . . . . . . . 4679 1 138 . 1 1 12 12 LYS CD C 13 29.7000 0.25 . . . . . . . . . . 4679 1 139 . 1 1 12 12 LYS HD3 H 1 1.9600 0.2 . . . . . . . . . . 4679 1 140 . 1 1 12 12 LYS HD2 H 1 1.7500 0.2 . . . . . . . . . . 4679 1 141 . 1 1 12 12 LYS CE C 13 42.4000 0.25 . . . . . . . . . . 4679 1 142 . 1 1 12 12 LYS HE3 H 1 2.9900 0.2 . . . . . . . . . . 4679 1 143 . 1 1 12 12 LYS C C 13 173.5000 0.25 . . . . . . . . . . 4679 1 144 . 1 1 13 13 MET N N 15 113.9700 0.25 . . . . . . . . . . 4679 1 145 . 1 1 13 13 MET H H 1 8.1900 0.2 . . . . . . . . . . 4679 1 146 . 1 1 13 13 MET CA C 13 54.3150 0.25 . . . . . . . . . . 4679 1 147 . 1 1 13 13 MET HA H 1 4.5050 0.2 . . . . . . . . . . 4679 1 148 . 1 1 13 13 MET CB C 13 33.9400 0.25 . . . . . . . . . . 4679 1 149 . 1 1 13 13 MET HB3 H 1 2.1100 0.2 . . . . . . . . . . 4679 1 150 . 1 1 13 13 MET HB2 H 1 1.9000 0.2 . . . . . . . . . . 4679 1 151 . 1 1 13 13 MET CG C 13 33.3000 0.25 . . . . . . . . . . 4679 1 152 . 1 1 13 13 MET HG3 H 1 2.7700 0.2 . . . . . . . . . . 4679 1 153 . 1 1 13 13 MET HG2 H 1 2.5400 0.2 . . . . . . . . . . 4679 1 154 . 1 1 13 13 MET CE C 13 19.0000 0.25 . . . . . . . . . . 4679 1 155 . 1 1 13 13 MET HE1 H 1 2.2000 0.2 . . . . . . . . . . 4679 1 156 . 1 1 13 13 MET HE2 H 1 2.2000 0.2 . . . . . . . . . . 4679 1 157 . 1 1 13 13 MET HE3 H 1 2.2000 0.2 . . . . . . . . . . 4679 1 158 . 1 1 13 13 MET C C 13 174.4200 0.25 . . . . . . . . . . 4679 1 159 . 1 1 14 14 ASN N N 15 115.8100 0.25 . . . . . . . . . . 4679 1 160 . 1 1 14 14 ASN H H 1 7.3600 0.2 . . . . . . . . . . 4679 1 161 . 1 1 14 14 ASN CA C 13 51.8000 0.25 . . . . . . . . . . 4679 1 162 . 1 1 14 14 ASN HA H 1 4.8700 0.2 . . . . . . . . . . 4679 1 163 . 1 1 14 14 ASN CB C 13 37.9300 0.25 . . . . . . . . . . 4679 1 164 . 1 1 14 14 ASN HB3 H 1 2.6300 0.2 . . . . . . . . . . 4679 1 165 . 1 1 14 14 ASN HB2 H 1 2.5700 0.2 . . . . . . . . . . 4679 1 166 . 1 1 14 14 ASN C C 13 173.4000 0.25 . . . . . . . . . . 4679 1 167 . 1 1 15 15 LEU N N 15 124.6300 0.25 . . . . . . . . . . 4679 1 168 . 1 1 15 15 LEU H H 1 8.0500 0.2 . . . . . . . . . . 4679 1 169 . 1 1 15 15 LEU CA C 13 53.2150 0.25 . . . . . . . . . . 4679 1 170 . 1 1 15 15 LEU HA H 1 4.5300 0.2 . . . . . . . . . . 4679 1 171 . 1 1 15 15 LEU CB C 13 44.8500 0.25 . . . . . . . . . . 4679 1 172 . 1 1 15 15 LEU HB3 H 1 0.8400 0.2 . . . . . . . . . . 4679 1 173 . 1 1 15 15 LEU HB2 H 1 1.2600 0.2 . . . . . . . . . . 4679 1 174 . 1 1 15 15 LEU CG C 13 27.7000 0.25 . . . . . . . . . . 4679 1 175 . 1 1 15 15 LEU HG H 1 0.8900 0.2 . . . . . . . . . . 4679 1 176 . 1 1 15 15 LEU CD1 C 13 25.0000 0.25 . . . . . . . . . . 4679 1 177 . 1 1 15 15 LEU HD11 H 1 0.0100 0.2 . . . . . . . . . . 4679 1 178 . 1 1 15 15 LEU HD12 H 1 0.0100 0.2 . . . . . . . . . . 4679 1 179 . 1 1 15 15 LEU HD13 H 1 0.0100 0.2 . . . . . . . . . . 4679 1 180 . 1 1 15 15 LEU CD2 C 13 23.2000 0.25 . . . . . . . . . . 4679 1 181 . 1 1 15 15 LEU HD21 H 1 -0.1800 0.2 . . . . . . . . . . 4679 1 182 . 1 1 15 15 LEU HD22 H 1 -0.1800 0.2 . . . . . . . . . . 4679 1 183 . 1 1 15 15 LEU HD23 H 1 -0.1800 0.2 . . . . . . . . . . 4679 1 184 . 1 1 15 15 LEU C C 13 177.2700 0.25 . . . . . . . . . . 4679 1 185 . 1 1 16 16 THR N N 15 112.4700 0.25 . . . . . . . . . . 4679 1 186 . 1 1 16 16 THR H H 1 9.3900 0.2 . . . . . . . . . . 4679 1 187 . 1 1 16 16 THR CA C 13 58.1200 0.25 . . . . . . . . . . 4679 1 188 . 1 1 16 16 THR HA H 1 5.5650 0.2 . . . . . . . . . . 4679 1 189 . 1 1 16 16 THR CB C 13 72.9400 0.25 . . . . . . . . . . 4679 1 190 . 1 1 16 16 THR HB H 1 4.1100 0.2 . . . . . . . . . . 4679 1 191 . 1 1 16 16 THR CG2 C 13 21.9000 0.25 . . . . . . . . . . 4679 1 192 . 1 1 16 16 THR HG21 H 1 1.1400 0.2 . . . . . . . . . . 4679 1 193 . 1 1 16 16 THR HG22 H 1 1.1400 0.2 . . . . . . . . . . 4679 1 194 . 1 1 16 16 THR HG23 H 1 1.1400 0.2 . . . . . . . . . . 4679 1 195 . 1 1 16 16 THR C C 13 174.2200 0.25 . . . . . . . . . . 4679 1 196 . 1 1 17 17 TYR N N 15 117.5000 0.25 . . . . . . . . . . 4679 1 197 . 1 1 17 17 TYR H H 1 8.6500 0.2 . . . . . . . . . . 4679 1 198 . 1 1 17 17 TYR CA C 13 54.8100 0.25 . . . . . . . . . . 4679 1 199 . 1 1 17 17 TYR HA H 1 5.6400 0.2 . . . . . . . . . . 4679 1 200 . 1 1 17 17 TYR CB C 13 42.5700 0.25 . . . . . . . . . . 4679 1 201 . 1 1 17 17 TYR HB3 H 1 2.9300 0.2 . . . . . . . . . . 4679 1 202 . 1 1 17 17 TYR HB2 H 1 2.3300 0.2 . . . . . . . . . . 4679 1 203 . 1 1 17 17 TYR HD1 H 1 6.3200 0.2 . . . . . . . . . . 4679 1 204 . 1 1 17 17 TYR C C 13 172.0400 0.25 . . . . . . . . . . 4679 1 205 . 1 1 18 18 ARG N N 15 119.3700 0.25 . . . . . . . . . . 4679 1 206 . 1 1 18 18 ARG H H 1 8.2400 0.2 . . . . . . . . . . 4679 1 207 . 1 1 18 18 ARG CA C 13 55.0950 0.25 . . . . . . . . . . 4679 1 208 . 1 1 18 18 ARG HA H 1 4.5450 0.2 . . . . . . . . . . 4679 1 209 . 1 1 18 18 ARG CB C 13 34.3300 0.25 . . . . . . . . . . 4679 1 210 . 1 1 18 18 ARG HB3 H 1 1.8600 0.2 . . . . . . . . . . 4679 1 211 . 1 1 18 18 ARG CG C 13 28.4000 0.25 . . . . . . . . . . 4679 1 212 . 1 1 18 18 ARG HG3 H 1 1.7300 0.2 . . . . . . . . . . 4679 1 213 . 1 1 18 18 ARG CD C 13 44.5000 0.25 . . . . . . . . . . 4679 1 214 . 1 1 18 18 ARG HD3 H 1 2.9700 0.2 . . . . . . . . . . 4679 1 215 . 1 1 18 18 ARG HD2 H 1 2.7000 0.2 . . . . . . . . . . 4679 1 216 . 1 1 18 18 ARG C C 13 173.5300 0.25 . . . . . . . . . . 4679 1 217 . 1 1 19 19 ILE N N 15 128.6200 0.25 . . . . . . . . . . 4679 1 218 . 1 1 19 19 ILE H H 1 8.8300 0.2 . . . . . . . . . . 4679 1 219 . 1 1 19 19 ILE CA C 13 61.3150 0.25 . . . . . . . . . . 4679 1 220 . 1 1 19 19 ILE HA H 1 4.1650 0.2 . . . . . . . . . . 4679 1 221 . 1 1 19 19 ILE CB C 13 37.4300 0.25 . . . . . . . . . . 4679 1 222 . 1 1 19 19 ILE HB H 1 1.7600 0.2 . . . . . . . . . . 4679 1 223 . 1 1 19 19 ILE CG1 C 13 36.8000 0.25 . . . . . . . . . . 4679 1 224 . 1 1 19 19 ILE HG13 H 1 1.3600 0.2 . . . . . . . . . . 4679 1 225 . 1 1 19 19 ILE CG2 C 13 17.6000 0.25 . . . . . . . . . . 4679 1 226 . 1 1 19 19 ILE HG21 H 1 0.3900 0.2 . . . . . . . . . . 4679 1 227 . 1 1 19 19 ILE HG22 H 1 0.3900 0.2 . . . . . . . . . . 4679 1 228 . 1 1 19 19 ILE HG23 H 1 0.3900 0.2 . . . . . . . . . . 4679 1 229 . 1 1 19 19 ILE HD11 H 1 1.0100 0.2 . . . . . . . . . . 4679 1 230 . 1 1 19 19 ILE HD12 H 1 1.0100 0.2 . . . . . . . . . . 4679 1 231 . 1 1 19 19 ILE HD13 H 1 1.0100 0.2 . . . . . . . . . . 4679 1 232 . 1 1 19 19 ILE C C 13 174.9400 0.25 . . . . . . . . . . 4679 1 233 . 1 1 20 20 VAL N N 15 130.2000 0.25 . . . . . . . . . . 4679 1 234 . 1 1 20 20 VAL H H 1 9.6600 0.2 . . . . . . . . . . 4679 1 235 . 1 1 20 20 VAL CA C 13 66.4950 0.25 . . . . . . . . . . 4679 1 236 . 1 1 20 20 VAL HA H 1 3.4850 0.2 . . . . . . . . . . 4679 1 237 . 1 1 20 20 VAL CB C 13 32.2500 0.25 . . . . . . . . . . 4679 1 238 . 1 1 20 20 VAL HB H 1 2.2500 0.2 . . . . . . . . . . 4679 1 239 . 1 1 20 20 VAL CG1 C 13 23.5000 0.25 . . . . . . . . . . 4679 1 240 . 1 1 20 20 VAL HG11 H 1 1.1100 0.2 . . . . . . . . . . 4679 1 241 . 1 1 20 20 VAL HG12 H 1 1.1100 0.2 . . . . . . . . . . 4679 1 242 . 1 1 20 20 VAL HG13 H 1 1.1100 0.2 . . . . . . . . . . 4679 1 243 . 1 1 20 20 VAL CG2 C 13 21.0000 0.25 . . . . . . . . . . 4679 1 244 . 1 1 20 20 VAL HG21 H 1 1.0500 0.2 . . . . . . . . . . 4679 1 245 . 1 1 20 20 VAL HG22 H 1 1.0500 0.2 . . . . . . . . . . 4679 1 246 . 1 1 20 20 VAL HG23 H 1 1.0500 0.2 . . . . . . . . . . 4679 1 247 . 1 1 20 20 VAL C C 13 175.5100 0.25 . . . . . . . . . . 4679 1 248 . 1 1 21 21 ASN N N 15 115.5500 0.25 . . . . . . . . . . 4679 1 249 . 1 1 21 21 ASN H H 1 7.7800 0.2 . . . . . . . . . . 4679 1 250 . 1 1 21 21 ASN CA C 13 51.3350 0.25 . . . . . . . . . . 4679 1 251 . 1 1 21 21 ASN HA H 1 4.7100 0.2 . . . . . . . . . . 4679 1 252 . 1 1 21 21 ASN CB C 13 39.1800 0.25 . . . . . . . . . . 4679 1 253 . 1 1 21 21 ASN HB3 H 1 3.2400 0.2 . . . . . . . . . . 4679 1 254 . 1 1 21 21 ASN HB2 H 1 3.1600 0.2 . . . . . . . . . . 4679 1 255 . 1 1 21 21 ASN C C 13 181.9900 0.25 . . . . . . . . . . 4679 1 256 . 1 1 22 22 TYR N N 15 111.7300 0.25 . . . . . . . . . . 4679 1 257 . 1 1 22 22 TYR H H 1 8.1600 0.2 . . . . . . . . . . 4679 1 258 . 1 1 22 22 TYR CA C 13 57.6200 0.25 . . . . . . . . . . 4679 1 259 . 1 1 22 22 TYR HA H 1 4.4500 0.2 . . . . . . . . . . 4679 1 260 . 1 1 22 22 TYR CB C 13 41.2200 0.25 . . . . . . . . . . 4679 1 261 . 1 1 22 22 TYR HB3 H 1 2.8500 0.2 . . . . . . . . . . 4679 1 262 . 1 1 22 22 TYR HB2 H 1 2.5200 0.2 . . . . . . . . . . 4679 1 263 . 1 1 22 22 TYR CD1 C 13 132.5000 0.25 . . . . . . . . . . 4679 1 264 . 1 1 22 22 TYR HD1 H 1 6.9200 0.2 . . . . . . . . . . 4679 1 265 . 1 1 22 22 TYR HE1 H 1 6.8400 0.2 . . . . . . . . . . 4679 1 266 . 1 1 22 22 TYR C C 13 175.3900 0.25 . . . . . . . . . . 4679 1 267 . 1 1 23 23 THR N N 15 110.7700 0.25 . . . . . . . . . . 4679 1 268 . 1 1 23 23 THR H H 1 7.6100 0.2 . . . . . . . . . . 4679 1 269 . 1 1 23 23 THR CA C 13 55.2000 0.25 . . . . . . . . . . 4679 1 270 . 1 1 23 23 THR HA H 1 4.9800 0.2 . . . . . . . . . . 4679 1 271 . 1 1 23 23 THR CB C 13 67.5000 0.25 . . . . . . . . . . 4679 1 272 . 1 1 23 23 THR HB H 1 2.9700 0.2 . . . . . . . . . . 4679 1 273 . 1 1 23 23 THR CG2 C 13 19.7000 0.25 . . . . . . . . . . 4679 1 274 . 1 1 23 23 THR HG21 H 1 0.6100 0.2 . . . . . . . . . . 4679 1 275 . 1 1 23 23 THR HG22 H 1 0.6100 0.2 . . . . . . . . . . 4679 1 276 . 1 1 23 23 THR HG23 H 1 0.6100 0.2 . . . . . . . . . . 4679 1 277 . 1 1 24 24 PRO CA C 13 63.1900 0.25 . . . . . . . . . . 4679 1 278 . 1 1 24 24 PRO HA H 1 4.7500 0.2 . . . . . . . . . . 4679 1 279 . 1 1 24 24 PRO CB C 13 31.7100 0.25 . . . . . . . . . . 4679 1 280 . 1 1 24 24 PRO HB3 H 1 2.2800 0.2 . . . . . . . . . . 4679 1 281 . 1 1 24 24 PRO HB2 H 1 2.1400 0.2 . . . . . . . . . . 4679 1 282 . 1 1 24 24 PRO CG C 13 26.8000 0.25 . . . . . . . . . . 4679 1 283 . 1 1 24 24 PRO HG3 H 1 2.0400 0.2 . . . . . . . . . . 4679 1 284 . 1 1 24 24 PRO CD C 13 51.4000 0.25 . . . . . . . . . . 4679 1 285 . 1 1 24 24 PRO HD3 H 1 4.5100 0.2 . . . . . . . . . . 4679 1 286 . 1 1 24 24 PRO HD2 H 1 3.6500 0.2 . . . . . . . . . . 4679 1 287 . 1 1 24 24 PRO C C 13 177.4100 0.25 . . . . . . . . . . 4679 1 288 . 1 1 25 25 ASP N N 15 121.8500 0.25 . . . . . . . . . . 4679 1 289 . 1 1 25 25 ASP H H 1 8.9400 0.2 . . . . . . . . . . 4679 1 290 . 1 1 25 25 ASP CA C 13 55.9800 0.25 . . . . . . . . . . 4679 1 291 . 1 1 25 25 ASP HA H 1 4.1750 0.2 . . . . . . . . . . 4679 1 292 . 1 1 25 25 ASP CB C 13 41.7400 0.25 . . . . . . . . . . 4679 1 293 . 1 1 25 25 ASP HB3 H 1 3.4000 0.2 . . . . . . . . . . 4679 1 294 . 1 1 25 25 ASP HB2 H 1 2.7800 0.2 . . . . . . . . . . 4679 1 295 . 1 1 25 25 ASP C C 13 175.5600 0.25 . . . . . . . . . . 4679 1 296 . 1 1 26 26 MET N N 15 114.3100 0.25 . . . . . . . . . . 4679 1 297 . 1 1 26 26 MET H H 1 7.2400 0.2 . . . . . . . . . . 4679 1 298 . 1 1 26 26 MET CA C 13 53.4800 0.25 . . . . . . . . . . 4679 1 299 . 1 1 26 26 MET HA H 1 4.7650 0.2 . . . . . . . . . . 4679 1 300 . 1 1 26 26 MET CB C 13 40.6100 0.25 . . . . . . . . . . 4679 1 301 . 1 1 26 26 MET HB3 H 1 2.4100 0.2 . . . . . . . . . . 4679 1 302 . 1 1 26 26 MET HB2 H 1 1.4600 0.2 . . . . . . . . . . 4679 1 303 . 1 1 26 26 MET CG C 13 32.1000 0.25 . . . . . . . . . . 4679 1 304 . 1 1 26 26 MET HG3 H 1 2.5600 0.2 . . . . . . . . . . 4679 1 305 . 1 1 26 26 MET HG2 H 1 2.2400 0.2 . . . . . . . . . . 4679 1 306 . 1 1 26 26 MET CE C 13 16.7000 0.25 . . . . . . . . . . 4679 1 307 . 1 1 26 26 MET HE1 H 1 1.8200 0.2 . . . . . . . . . . 4679 1 308 . 1 1 26 26 MET HE2 H 1 1.8200 0.2 . . . . . . . . . . 4679 1 309 . 1 1 26 26 MET HE3 H 1 1.8200 0.2 . . . . . . . . . . 4679 1 310 . 1 1 26 26 MET C C 13 174.7900 0.25 . . . . . . . . . . 4679 1 311 . 1 1 27 27 THR N N 15 110.3200 0.25 . . . . . . . . . . 4679 1 312 . 1 1 27 27 THR H H 1 8.5800 0.2 . . . . . . . . . . 4679 1 313 . 1 1 27 27 THR CA C 13 61.5800 0.25 . . . . . . . . . . 4679 1 314 . 1 1 27 27 THR HA H 1 4.4400 0.2 . . . . . . . . . . 4679 1 315 . 1 1 27 27 THR CB C 13 70.4200 0.25 . . . . . . . . . . 4679 1 316 . 1 1 27 27 THR HB H 1 4.7100 0.2 . . . . . . . . . . 4679 1 317 . 1 1 27 27 THR CG2 C 13 22.0000 0.25 . . . . . . . . . . 4679 1 318 . 1 1 27 27 THR HG21 H 1 1.4000 0.2 . . . . . . . . . . 4679 1 319 . 1 1 27 27 THR HG22 H 1 1.4000 0.2 . . . . . . . . . . 4679 1 320 . 1 1 27 27 THR HG23 H 1 1.4000 0.2 . . . . . . . . . . 4679 1 321 . 1 1 28 28 HIS CA C 13 58.7600 0.25 . . . . . . . . . . 4679 1 322 . 1 1 28 28 HIS HA H 1 4.2600 0.2 . . . . . . . . . . 4679 1 323 . 1 1 28 28 HIS CB C 13 28.3700 0.25 . . . . . . . . . . 4679 1 324 . 1 1 28 28 HIS HB3 H 1 3.0400 0.2 . . . . . . . . . . 4679 1 325 . 1 1 28 28 HIS HB2 H 1 2.8500 0.2 . . . . . . . . . . 4679 1 326 . 1 1 28 28 HIS CD2 C 13 118.0000 0.25 . . . . . . . . . . 4679 1 327 . 1 1 28 28 HIS HD2 H 1 7.0500 0.2 . . . . . . . . . . 4679 1 328 . 1 1 28 28 HIS C C 13 177.7900 0.25 . . . . . . . . . . 4679 1 329 . 1 1 29 29 SER N N 15 112.5100 0.25 . . . . . . . . . . 4679 1 330 . 1 1 29 29 SER H H 1 8.5900 0.2 . . . . . . . . . . 4679 1 331 . 1 1 29 29 SER CA C 13 61.3000 0.25 . . . . . . . . . . 4679 1 332 . 1 1 29 29 SER HA H 1 4.3800 0.2 . . . . . . . . . . 4679 1 333 . 1 1 29 29 SER CB C 13 62.5500 0.25 . . . . . . . . . . 4679 1 334 . 1 1 29 29 SER HB3 H 1 3.9700 0.2 . . . . . . . . . . 4679 1 335 . 1 1 29 29 SER C C 13 177.3100 0.25 . . . . . . . . . . 4679 1 336 . 1 1 30 30 GLU N N 15 121.8200 0.25 . . . . . . . . . . 4679 1 337 . 1 1 30 30 GLU H H 1 7.7200 0.2 . . . . . . . . . . 4679 1 338 . 1 1 30 30 GLU CA C 13 59.5300 0.25 . . . . . . . . . . 4679 1 339 . 1 1 30 30 GLU HA H 1 4.0200 0.2 . . . . . . . . . . 4679 1 340 . 1 1 30 30 GLU CB C 13 30.3400 0.25 . . . . . . . . . . 4679 1 341 . 1 1 30 30 GLU HB3 H 1 2.0700 0.2 . . . . . . . . . . 4679 1 342 . 1 1 30 30 GLU HB2 H 1 2.3400 0.2 . . . . . . . . . . 4679 1 343 . 1 1 30 30 GLU CG C 13 37.7000 0.25 . . . . . . . . . . 4679 1 344 . 1 1 30 30 GLU HG3 H 1 2.5000 0.2 . . . . . . . . . . 4679 1 345 . 1 1 30 30 GLU HG2 H 1 2.2800 0.2 . . . . . . . . . . 4679 1 346 . 1 1 30 30 GLU C C 13 179.8800 0.25 . . . . . . . . . . 4679 1 347 . 1 1 31 31 VAL N N 15 122.5300 0.25 . . . . . . . . . . 4679 1 348 . 1 1 31 31 VAL H H 1 8.0900 0.2 . . . . . . . . . . 4679 1 349 . 1 1 31 31 VAL CA C 13 66.8850 0.25 . . . . . . . . . . 4679 1 350 . 1 1 31 31 VAL HA H 1 3.2250 0.2 . . . . . . . . . . 4679 1 351 . 1 1 31 31 VAL CB C 13 32.0200 0.25 . . . . . . . . . . 4679 1 352 . 1 1 31 31 VAL HB H 1 2.5000 0.2 . . . . . . . . . . 4679 1 353 . 1 1 31 31 VAL CG1 C 13 25.0000 0.25 . . . . . . . . . . 4679 1 354 . 1 1 31 31 VAL HG11 H 1 1.0600 0.2 . . . . . . . . . . 4679 1 355 . 1 1 31 31 VAL HG12 H 1 1.0600 0.2 . . . . . . . . . . 4679 1 356 . 1 1 31 31 VAL HG13 H 1 1.0600 0.2 . . . . . . . . . . 4679 1 357 . 1 1 31 31 VAL CG2 C 13 23.3000 0.25 . . . . . . . . . . 4679 1 358 . 1 1 31 31 VAL HG21 H 1 0.9000 0.2 . . . . . . . . . . 4679 1 359 . 1 1 31 31 VAL HG22 H 1 0.9000 0.2 . . . . . . . . . . 4679 1 360 . 1 1 31 31 VAL HG23 H 1 0.9000 0.2 . . . . . . . . . . 4679 1 361 . 1 1 31 31 VAL C C 13 176.7200 0.25 . . . . . . . . . . 4679 1 362 . 1 1 32 32 GLU N N 15 117.5200 0.25 . . . . . . . . . . 4679 1 363 . 1 1 32 32 GLU H H 1 8.5100 0.2 . . . . . . . . . . 4679 1 364 . 1 1 32 32 GLU CA C 13 59.9050 0.25 . . . . . . . . . . 4679 1 365 . 1 1 32 32 GLU HA H 1 4.0100 0.2 . . . . . . . . . . 4679 1 366 . 1 1 32 32 GLU CB C 13 29.1400 0.25 . . . . . . . . . . 4679 1 367 . 1 1 32 32 GLU HB3 H 1 2.4400 0.2 . . . . . . . . . . 4679 1 368 . 1 1 32 32 GLU HB2 H 1 2.1700 0.2 . . . . . . . . . . 4679 1 369 . 1 1 32 32 GLU CG C 13 37.3000 0.25 . . . . . . . . . . 4679 1 370 . 1 1 32 32 GLU HG3 H 1 2.8900 0.2 . . . . . . . . . . 4679 1 371 . 1 1 32 32 GLU HG2 H 1 2.5200 0.2 . . . . . . . . . . 4679 1 372 . 1 1 32 32 GLU C C 13 180.0200 0.25 . . . . . . . . . . 4679 1 373 . 1 1 33 33 LYS N N 15 119.8100 0.25 . . . . . . . . . . 4679 1 374 . 1 1 33 33 LYS H H 1 8.4400 0.2 . . . . . . . . . . 4679 1 375 . 1 1 33 33 LYS CA C 13 59.3450 0.25 . . . . . . . . . . 4679 1 376 . 1 1 33 33 LYS HA H 1 4.0950 0.2 . . . . . . . . . . 4679 1 377 . 1 1 33 33 LYS CB C 13 32.8500 0.25 . . . . . . . . . . 4679 1 378 . 1 1 33 33 LYS HB3 H 1 1.9600 0.2 . . . . . . . . . . 4679 1 379 . 1 1 33 33 LYS CG C 13 25.3000 0.25 . . . . . . . . . . 4679 1 380 . 1 1 33 33 LYS HG3 H 1 1.6400 0.2 . . . . . . . . . . 4679 1 381 . 1 1 33 33 LYS CD C 13 29.4000 0.25 . . . . . . . . . . 4679 1 382 . 1 1 33 33 LYS HD3 H 1 1.8800 0.2 . . . . . . . . . . 4679 1 383 . 1 1 33 33 LYS HD2 H 1 1.7700 0.2 . . . . . . . . . . 4679 1 384 . 1 1 33 33 LYS CE C 13 42.1000 0.25 . . . . . . . . . . 4679 1 385 . 1 1 33 33 LYS HE3 H 1 3.1700 0.2 . . . . . . . . . . 4679 1 386 . 1 1 33 33 LYS C C 13 178.3000 0.25 . . . . . . . . . . 4679 1 387 . 1 1 34 34 ALA N N 15 122.5800 0.25 . . . . . . . . . . 4679 1 388 . 1 1 34 34 ALA H H 1 7.8400 0.2 . . . . . . . . . . 4679 1 389 . 1 1 34 34 ALA CA C 13 55.6250 0.25 . . . . . . . . . . 4679 1 390 . 1 1 34 34 ALA HA H 1 4.1950 0.2 . . . . . . . . . . 4679 1 391 . 1 1 34 34 ALA CB C 13 17.6530 0.25 . . . . . . . . . . 4679 1 392 . 1 1 34 34 ALA HB1 H 1 1.2548 0.2 . . . . . . . . . . 4679 1 393 . 1 1 34 34 ALA HB2 H 1 1.2548 0.2 . . . . . . . . . . 4679 1 394 . 1 1 34 34 ALA HB3 H 1 1.2548 0.2 . . . . . . . . . . 4679 1 395 . 1 1 34 34 ALA C C 13 180.0500 0.25 . . . . . . . . . . 4679 1 396 . 1 1 35 35 PHE N N 15 113.8200 0.25 . . . . . . . . . . 4679 1 397 . 1 1 35 35 PHE H H 1 7.9300 0.2 . . . . . . . . . . 4679 1 398 . 1 1 35 35 PHE CA C 13 58.7700 0.25 . . . . . . . . . . 4679 1 399 . 1 1 35 35 PHE HA H 1 4.6800 0.2 . . . . . . . . . . 4679 1 400 . 1 1 35 35 PHE CB C 13 37.1800 0.25 . . . . . . . . . . 4679 1 401 . 1 1 35 35 PHE HB3 H 1 3.1200 0.2 . . . . . . . . . . 4679 1 402 . 1 1 35 35 PHE CD1 C 13 129.6000 0.25 . . . . . . . . . . 4679 1 403 . 1 1 35 35 PHE HD1 H 1 7.0200 0.2 . . . . . . . . . . 4679 1 404 . 1 1 35 35 PHE CE1 C 13 131.2000 0.25 . . . . . . . . . . 4679 1 405 . 1 1 35 35 PHE HE1 H 1 6.6700 0.2 . . . . . . . . . . 4679 1 406 . 1 1 35 35 PHE CZ C 13 129.8000 0.25 . . . . . . . . . . 4679 1 407 . 1 1 35 35 PHE HZ H 1 6.1600 0.2 . . . . . . . . . . 4679 1 408 . 1 1 35 35 PHE C C 13 177.2700 0.25 . . . . . . . . . . 4679 1 409 . 1 1 36 36 LYS N N 15 120.0300 0.25 . . . . . . . . . . 4679 1 410 . 1 1 36 36 LYS H H 1 8.4900 0.2 . . . . . . . . . . 4679 1 411 . 1 1 36 36 LYS CA C 13 60.8150 0.25 . . . . . . . . . . 4679 1 412 . 1 1 36 36 LYS HA H 1 4.1850 0.2 . . . . . . . . . . 4679 1 413 . 1 1 36 36 LYS CB C 13 33.0200 0.25 . . . . . . . . . . 4679 1 414 . 1 1 36 36 LYS HB3 H 1 2.1700 0.2 . . . . . . . . . . 4679 1 415 . 1 1 36 36 LYS CG C 13 25.2000 0.25 . . . . . . . . . . 4679 1 416 . 1 1 36 36 LYS HG3 H 1 1.8000 0.2 . . . . . . . . . . 4679 1 417 . 1 1 36 36 LYS HG2 H 1 1.6400 0.2 . . . . . . . . . . 4679 1 418 . 1 1 36 36 LYS CD C 13 32.8000 0.25 . . . . . . . . . . 4679 1 419 . 1 1 36 36 LYS HD3 H 1 1.9200 0.2 . . . . . . . . . . 4679 1 420 . 1 1 36 36 LYS CE C 13 42.1000 0.25 . . . . . . . . . . 4679 1 421 . 1 1 36 36 LYS HE3 H 1 3.1900 0.2 . . . . . . . . . . 4679 1 422 . 1 1 36 36 LYS C C 13 180.0200 0.25 . . . . . . . . . . 4679 1 423 . 1 1 37 37 LYS N N 15 119.8100 0.25 . . . . . . . . . . 4679 1 424 . 1 1 37 37 LYS H H 1 8.4400 0.2 . . . . . . . . . . 4679 1 425 . 1 1 37 37 LYS CA C 13 59.7800 0.25 . . . . . . . . . . 4679 1 426 . 1 1 37 37 LYS HA H 1 4.0800 0.2 . . . . . . . . . . 4679 1 427 . 1 1 37 37 LYS CB C 13 32.7900 0.25 . . . . . . . . . . 4679 1 428 . 1 1 37 37 LYS HB3 H 1 1.9100 0.2 . . . . . . . . . . 4679 1 429 . 1 1 37 37 LYS HB2 H 1 1.8000 0.2 . . . . . . . . . . 4679 1 430 . 1 1 37 37 LYS CG C 13 25.4000 0.25 . . . . . . . . . . 4679 1 431 . 1 1 37 37 LYS HG3 H 1 1.6300 0.2 . . . . . . . . . . 4679 1 432 . 1 1 37 37 LYS HG2 H 1 1.3000 0.2 . . . . . . . . . . 4679 1 433 . 1 1 37 37 LYS CD C 13 29.3000 0.25 . . . . . . . . . . 4679 1 434 . 1 1 37 37 LYS HD3 H 1 1.4700 0.2 . . . . . . . . . . 4679 1 435 . 1 1 37 37 LYS HD2 H 1 1.1500 0.2 . . . . . . . . . . 4679 1 436 . 1 1 37 37 LYS CE C 13 41.5000 0.25 . . . . . . . . . . 4679 1 437 . 1 1 37 37 LYS HE3 H 1 2.4300 0.2 . . . . . . . . . . 4679 1 438 . 1 1 37 37 LYS C C 13 178.6800 0.25 . . . . . . . . . . 4679 1 439 . 1 1 38 38 ALA N N 15 123.3700 0.25 . . . . . . . . . . 4679 1 440 . 1 1 38 38 ALA H H 1 8.3800 0.2 . . . . . . . . . . 4679 1 441 . 1 1 38 38 ALA CA C 13 55.7200 0.25 . . . . . . . . . . 4679 1 442 . 1 1 38 38 ALA HA H 1 4.2550 0.2 . . . . . . . . . . 4679 1 443 . 1 1 38 38 ALA CB C 13 19.3430 0.25 . . . . . . . . . . 4679 1 444 . 1 1 38 38 ALA HB1 H 1 1.5100 0.2 . . . . . . . . . . 4679 1 445 . 1 1 38 38 ALA HB2 H 1 1.5100 0.2 . . . . . . . . . . 4679 1 446 . 1 1 38 38 ALA HB3 H 1 1.5100 0.2 . . . . . . . . . . 4679 1 447 . 1 1 38 38 ALA C C 13 178.2900 0.25 . . . . . . . . . . 4679 1 448 . 1 1 39 39 PHE N N 15 114.3300 0.25 . . . . . . . . . . 4679 1 449 . 1 1 39 39 PHE H H 1 8.1200 0.2 . . . . . . . . . . 4679 1 450 . 1 1 39 39 PHE CA C 13 63.0500 0.25 . . . . . . . . . . 4679 1 451 . 1 1 39 39 PHE HA H 1 4.2250 0.2 . . . . . . . . . . 4679 1 452 . 1 1 39 39 PHE CB C 13 38.8300 0.25 . . . . . . . . . . 4679 1 453 . 1 1 39 39 PHE HB3 H 1 2.5500 0.2 . . . . . . . . . . 4679 1 454 . 1 1 39 39 PHE HB2 H 1 2.6700 0.2 . . . . . . . . . . 4679 1 455 . 1 1 39 39 PHE CD1 C 13 129.7000 0.25 . . . . . . . . . . 4679 1 456 . 1 1 39 39 PHE HD1 H 1 5.6700 0.2 . . . . . . . . . . 4679 1 457 . 1 1 39 39 PHE CE1 C 13 128.7000 0.25 . . . . . . . . . . 4679 1 458 . 1 1 39 39 PHE HE1 H 1 5.3200 0.2 . . . . . . . . . . 4679 1 459 . 1 1 39 39 PHE CZ C 13 126.6000 0.25 . . . . . . . . . . 4679 1 460 . 1 1 39 39 PHE HZ H 1 5.4800 0.2 . . . . . . . . . . 4679 1 461 . 1 1 39 39 PHE C C 13 178.4100 0.25 . . . . . . . . . . 4679 1 462 . 1 1 40 40 LYS N N 15 120.8500 0.25 . . . . . . . . . . 4679 1 463 . 1 1 40 40 LYS H H 1 7.8500 0.2 . . . . . . . . . . 4679 1 464 . 1 1 40 40 LYS CA C 13 58.3400 0.25 . . . . . . . . . . 4679 1 465 . 1 1 40 40 LYS HA H 1 4.6250 0.2 . . . . . . . . . . 4679 1 466 . 1 1 40 40 LYS CB C 13 32.8200 0.25 . . . . . . . . . . 4679 1 467 . 1 1 40 40 LYS HB3 H 1 2.1800 0.2 . . . . . . . . . . 4679 1 468 . 1 1 40 40 LYS HB2 H 1 2.0100 0.2 . . . . . . . . . . 4679 1 469 . 1 1 40 40 LYS CG C 13 25.4000 0.25 . . . . . . . . . . 4679 1 470 . 1 1 40 40 LYS HG3 H 1 1.7300 0.2 . . . . . . . . . . 4679 1 471 . 1 1 40 40 LYS HG2 H 1 1.5000 0.2 . . . . . . . . . . 4679 1 472 . 1 1 40 40 LYS CD C 13 29.8000 0.25 . . . . . . . . . . 4679 1 473 . 1 1 40 40 LYS HD3 H 1 1.8800 0.2 . . . . . . . . . . 4679 1 474 . 1 1 40 40 LYS HD2 H 1 1.7600 0.2 . . . . . . . . . . 4679 1 475 . 1 1 40 40 LYS CE C 13 42.4000 0.25 . . . . . . . . . . 4679 1 476 . 1 1 40 40 LYS HE3 H 1 3.2200 0.2 . . . . . . . . . . 4679 1 477 . 1 1 40 40 LYS C C 13 177.4900 0.25 . . . . . . . . . . 4679 1 478 . 1 1 41 41 VAL N N 15 112.9300 0.25 . . . . . . . . . . 4679 1 479 . 1 1 41 41 VAL H H 1 7.3500 0.2 . . . . . . . . . . 4679 1 480 . 1 1 41 41 VAL CA C 13 65.0700 0.25 . . . . . . . . . . 4679 1 481 . 1 1 41 41 VAL HA H 1 3.9550 0.2 . . . . . . . . . . 4679 1 482 . 1 1 41 41 VAL CB C 13 31.2300 0.25 . . . . . . . . . . 4679 1 483 . 1 1 41 41 VAL HB H 1 2.0800 0.2 . . . . . . . . . . 4679 1 484 . 1 1 41 41 VAL CG1 C 13 22.7000 0.25 . . . . . . . . . . 4679 1 485 . 1 1 41 41 VAL HG11 H 1 0.7300 0.2 . . . . . . . . . . 4679 1 486 . 1 1 41 41 VAL HG12 H 1 0.7300 0.2 . . . . . . . . . . 4679 1 487 . 1 1 41 41 VAL HG13 H 1 0.7300 0.2 . . . . . . . . . . 4679 1 488 . 1 1 41 41 VAL CG2 C 13 21.4000 0.25 . . . . . . . . . . 4679 1 489 . 1 1 41 41 VAL HG21 H 1 0.8300 0.2 . . . . . . . . . . 4679 1 490 . 1 1 41 41 VAL HG22 H 1 0.8300 0.2 . . . . . . . . . . 4679 1 491 . 1 1 41 41 VAL HG23 H 1 0.8300 0.2 . . . . . . . . . . 4679 1 492 . 1 1 41 41 VAL C C 13 176.8400 0.25 . . . . . . . . . . 4679 1 493 . 1 1 42 42 TRP N N 15 116.2400 0.25 . . . . . . . . . . 4679 1 494 . 1 1 42 42 TRP H H 1 6.8600 0.2 . . . . . . . . . . 4679 1 495 . 1 1 42 42 TRP CA C 13 57.7400 0.25 . . . . . . . . . . 4679 1 496 . 1 1 42 42 TRP HA H 1 4.9200 0.2 . . . . . . . . . . 4679 1 497 . 1 1 42 42 TRP CB C 13 30.9100 0.25 . . . . . . . . . . 4679 1 498 . 1 1 42 42 TRP HB3 H 1 3.3500 0.2 . . . . . . . . . . 4679 1 499 . 1 1 42 42 TRP NE1 N 15 127.8100 0.25 . . . . . . . . . . 4679 1 500 . 1 1 42 42 TRP HE1 H 1 10.1800 0.2 . . . . . . . . . . 4679 1 501 . 1 1 42 42 TRP CD1 C 13 127.8000 0.25 . . . . . . . . . . 4679 1 502 . 1 1 42 42 TRP HD1 H 1 7.4800 0.2 . . . . . . . . . . 4679 1 503 . 1 1 42 42 TRP CE3 C 13 119.3000 0.25 . . . . . . . . . . 4679 1 504 . 1 1 42 42 TRP HE3 H 1 7.5200 0.2 . . . . . . . . . . 4679 1 505 . 1 1 42 42 TRP CZ3 C 13 121.9000 0.25 . . . . . . . . . . 4679 1 506 . 1 1 42 42 TRP HZ3 H 1 6.9900 0.2 . . . . . . . . . . 4679 1 507 . 1 1 42 42 TRP CZ2 C 13 115.7000 0.25 . . . . . . . . . . 4679 1 508 . 1 1 42 42 TRP HZ2 H 1 7.5000 0.2 . . . . . . . . . . 4679 1 509 . 1 1 42 42 TRP CH2 C 13 123.8000 0.25 . . . . . . . . . . 4679 1 510 . 1 1 42 42 TRP HH2 H 1 7.0100 0.2 . . . . . . . . . . 4679 1 511 . 1 1 42 42 TRP C C 13 180.6200 0.25 . . . . . . . . . . 4679 1 512 . 1 1 43 43 SER N N 15 117.4600 0.25 . . . . . . . . . . 4679 1 513 . 1 1 43 43 SER H H 1 9.1700 0.2 . . . . . . . . . . 4679 1 514 . 1 1 43 43 SER CA C 13 61.5150 0.25 . . . . . . . . . . 4679 1 515 . 1 1 43 43 SER HA H 1 4.3950 0.2 . . . . . . . . . . 4679 1 516 . 1 1 43 43 SER CB C 13 63.3300 0.25 . . . . . . . . . . 4679 1 517 . 1 1 43 43 SER HB3 H 1 4.5100 0.2 . . . . . . . . . . 4679 1 518 . 1 1 43 43 SER HB2 H 1 4.0500 0.2 . . . . . . . . . . 4679 1 519 . 1 1 43 43 SER C C 13 176.7000 0.25 . . . . . . . . . . 4679 1 520 . 1 1 44 44 ASP N N 15 120.6000 0.25 . . . . . . . . . . 4679 1 521 . 1 1 44 44 ASP H H 1 8.6800 0.2 . . . . . . . . . . 4679 1 522 . 1 1 44 44 ASP CA C 13 56.8200 0.25 . . . . . . . . . . 4679 1 523 . 1 1 44 44 ASP HA H 1 4.7600 0.2 . . . . . . . . . . 4679 1 524 . 1 1 44 44 ASP CB C 13 41.1300 0.25 . . . . . . . . . . 4679 1 525 . 1 1 44 44 ASP HB3 H 1 3.0100 0.2 . . . . . . . . . . 4679 1 526 . 1 1 44 44 ASP HB2 H 1 2.8100 0.2 . . . . . . . . . . 4679 1 527 . 1 1 44 44 ASP C C 13 178.0100 0.25 . . . . . . . . . . 4679 1 528 . 1 1 45 45 VAL N N 15 107.7600 0.25 . . . . . . . . . . 4679 1 529 . 1 1 45 45 VAL H H 1 7.1500 0.2 . . . . . . . . . . 4679 1 530 . 1 1 45 45 VAL CA C 13 60.3950 0.25 . . . . . . . . . . 4679 1 531 . 1 1 45 45 VAL HA H 1 5.0150 0.2 . . . . . . . . . . 4679 1 532 . 1 1 45 45 VAL CB C 13 32.5700 0.25 . . . . . . . . . . 4679 1 533 . 1 1 45 45 VAL HB H 1 2.7600 0.2 . . . . . . . . . . 4679 1 534 . 1 1 45 45 VAL CG1 C 13 21.5000 0.25 . . . . . . . . . . 4679 1 535 . 1 1 45 45 VAL HG11 H 1 1.0500 0.2 . . . . . . . . . . 4679 1 536 . 1 1 45 45 VAL HG12 H 1 1.0500 0.2 . . . . . . . . . . 4679 1 537 . 1 1 45 45 VAL HG13 H 1 1.0500 0.2 . . . . . . . . . . 4679 1 538 . 1 1 45 45 VAL CG2 C 13 19.0000 0.25 . . . . . . . . . . 4679 1 539 . 1 1 45 45 VAL HG21 H 1 1.2700 0.2 . . . . . . . . . . 4679 1 540 . 1 1 45 45 VAL HG22 H 1 1.2700 0.2 . . . . . . . . . . 4679 1 541 . 1 1 45 45 VAL HG23 H 1 1.2700 0.2 . . . . . . . . . . 4679 1 542 . 1 1 45 45 VAL C C 13 173.8000 0.25 . . . . . . . . . . 4679 1 543 . 1 1 46 46 THR N N 15 109.2300 0.25 . . . . . . . . . . 4679 1 544 . 1 1 46 46 THR H H 1 7.4000 0.2 . . . . . . . . . . 4679 1 545 . 1 1 46 46 THR CA C 13 60.4600 0.25 . . . . . . . . . . 4679 1 546 . 1 1 46 46 THR HA H 1 5.6700 0.2 . . . . . . . . . . 4679 1 547 . 1 1 46 46 THR CB C 13 72.4000 0.25 . . . . . . . . . . 4679 1 548 . 1 1 46 46 THR HB H 1 4.2800 0.2 . . . . . . . . . . 4679 1 549 . 1 1 46 46 THR CG2 C 13 24.8000 0.25 . . . . . . . . . . 4679 1 550 . 1 1 46 46 THR HG21 H 1 1.6700 0.2 . . . . . . . . . . 4679 1 551 . 1 1 46 46 THR HG22 H 1 1.6700 0.2 . . . . . . . . . . 4679 1 552 . 1 1 46 46 THR HG23 H 1 1.6700 0.2 . . . . . . . . . . 4679 1 553 . 1 1 46 46 THR C C 13 173.8400 0.25 . . . . . . . . . . 4679 1 554 . 1 1 47 47 PRO CA C 13 62.3100 0.25 . . . . . . . . . . 4679 1 555 . 1 1 47 47 PRO HA H 1 4.9300 0.2 . . . . . . . . . . 4679 1 556 . 1 1 47 47 PRO CB C 13 31.0400 0.25 . . . . . . . . . . 4679 1 557 . 1 1 47 47 PRO HB3 H 1 2.4300 0.2 . . . . . . . . . . 4679 1 558 . 1 1 47 47 PRO HB2 H 1 2.0700 0.2 . . . . . . . . . . 4679 1 559 . 1 1 47 47 PRO CG C 13 27.7000 0.25 . . . . . . . . . . 4679 1 560 . 1 1 47 47 PRO HG3 H 1 2.1200 0.2 . . . . . . . . . . 4679 1 561 . 1 1 47 47 PRO HG2 H 1 1.9900 0.2 . . . . . . . . . . 4679 1 562 . 1 1 47 47 PRO CD C 13 52.1000 0.25 . . . . . . . . . . 4679 1 563 . 1 1 47 47 PRO HD3 H 1 4.0100 0.2 . . . . . . . . . . 4679 1 564 . 1 1 47 47 PRO HD2 H 1 3.2800 0.2 . . . . . . . . . . 4679 1 565 . 1 1 47 47 PRO C C 13 176.6700 0.25 . . . . . . . . . . 4679 1 566 . 1 1 48 48 LEU N N 15 117.2600 0.25 . . . . . . . . . . 4679 1 567 . 1 1 48 48 LEU H H 1 7.2400 0.2 . . . . . . . . . . 4679 1 568 . 1 1 48 48 LEU CA C 13 55.2700 0.25 . . . . . . . . . . 4679 1 569 . 1 1 48 48 LEU HA H 1 4.3150 0.2 . . . . . . . . . . 4679 1 570 . 1 1 48 48 LEU CB C 13 43.7300 0.25 . . . . . . . . . . 4679 1 571 . 1 1 48 48 LEU HB3 H 1 1.3800 0.2 . . . . . . . . . . 4679 1 572 . 1 1 48 48 LEU HB2 H 1 0.5900 0.2 . . . . . . . . . . 4679 1 573 . 1 1 48 48 LEU CG C 13 27.4000 0.25 . . . . . . . . . . 4679 1 574 . 1 1 48 48 LEU HG H 1 1.1900 0.2 . . . . . . . . . . 4679 1 575 . 1 1 48 48 LEU CD1 C 13 26.8000 0.25 . . . . . . . . . . 4679 1 576 . 1 1 48 48 LEU HD11 H 1 0.5700 0.2 . . . . . . . . . . 4679 1 577 . 1 1 48 48 LEU HD12 H 1 0.5700 0.2 . . . . . . . . . . 4679 1 578 . 1 1 48 48 LEU HD13 H 1 0.5700 0.2 . . . . . . . . . . 4679 1 579 . 1 1 48 48 LEU CD2 C 13 22.6000 0.25 . . . . . . . . . . 4679 1 580 . 1 1 48 48 LEU HD21 H 1 0.4200 0.2 . . . . . . . . . . 4679 1 581 . 1 1 48 48 LEU HD22 H 1 0.4200 0.2 . . . . . . . . . . 4679 1 582 . 1 1 48 48 LEU HD23 H 1 0.4200 0.2 . . . . . . . . . . 4679 1 583 . 1 1 48 48 LEU C C 13 176.5700 0.25 . . . . . . . . . . 4679 1 584 . 1 1 49 49 ASN N N 15 117.8500 0.25 . . . . . . . . . . 4679 1 585 . 1 1 49 49 ASN H H 1 8.1800 0.2 . . . . . . . . . . 4679 1 586 . 1 1 49 49 ASN CA C 13 52.1750 0.25 . . . . . . . . . . 4679 1 587 . 1 1 49 49 ASN HA H 1 4.7400 0.2 . . . . . . . . . . 4679 1 588 . 1 1 49 49 ASN CB C 13 42.8100 0.25 . . . . . . . . . . 4679 1 589 . 1 1 49 49 ASN HB3 H 1 2.5600 0.2 . . . . . . . . . . 4679 1 590 . 1 1 49 49 ASN C C 13 172.1100 0.25 . . . . . . . . . . 4679 1 591 . 1 1 50 50 PHE N N 15 118.9300 0.25 . . . . . . . . . . 4679 1 592 . 1 1 50 50 PHE H H 1 8.3700 0.2 . . . . . . . . . . 4679 1 593 . 1 1 50 50 PHE CA C 13 56.6250 0.25 . . . . . . . . . . 4679 1 594 . 1 1 50 50 PHE HA H 1 5.1950 0.2 . . . . . . . . . . 4679 1 595 . 1 1 50 50 PHE CB C 13 41.5900 0.25 . . . . . . . . . . 4679 1 596 . 1 1 50 50 PHE HB3 H 1 2.4900 0.2 . . . . . . . . . . 4679 1 597 . 1 1 50 50 PHE HB2 H 1 2.0600 0.2 . . . . . . . . . . 4679 1 598 . 1 1 50 50 PHE CD1 C 13 132.6000 0.25 . . . . . . . . . . 4679 1 599 . 1 1 50 50 PHE HD1 H 1 6.7200 0.2 . . . . . . . . . . 4679 1 600 . 1 1 50 50 PHE CE1 C 13 130.3000 0.25 . . . . . . . . . . 4679 1 601 . 1 1 50 50 PHE HE1 H 1 6.9800 0.2 . . . . . . . . . . 4679 1 602 . 1 1 50 50 PHE CZ C 13 128.9000 0.25 . . . . . . . . . . 4679 1 603 . 1 1 50 50 PHE HZ H 1 7.1700 0.2 . . . . . . . . . . 4679 1 604 . 1 1 50 50 PHE C C 13 175.6100 0.25 . . . . . . . . . . 4679 1 605 . 1 1 51 51 THR N N 15 120.1500 0.25 . . . . . . . . . . 4679 1 606 . 1 1 51 51 THR H H 1 8.5200 0.2 . . . . . . . . . . 4679 1 607 . 1 1 51 51 THR CA C 13 61.5500 0.25 . . . . . . . . . . 4679 1 608 . 1 1 51 51 THR HA H 1 4.4400 0.2 . . . . . . . . . . 4679 1 609 . 1 1 51 51 THR CB C 13 71.4700 0.25 . . . . . . . . . . 4679 1 610 . 1 1 51 51 THR HB H 1 3.7100 0.2 . . . . . . . . . . 4679 1 611 . 1 1 51 51 THR CG2 C 13 21.0000 0.25 . . . . . . . . . . 4679 1 612 . 1 1 51 51 THR HG21 H 1 1.1200 0.2 . . . . . . . . . . 4679 1 613 . 1 1 51 51 THR HG22 H 1 1.1200 0.2 . . . . . . . . . . 4679 1 614 . 1 1 51 51 THR HG23 H 1 1.1200 0.2 . . . . . . . . . . 4679 1 615 . 1 1 51 51 THR C C 13 171.7800 0.25 . . . . . . . . . . 4679 1 616 . 1 1 52 52 ARG N N 15 128.5100 0.25 . . . . . . . . . . 4679 1 617 . 1 1 52 52 ARG H H 1 8.5200 0.2 . . . . . . . . . . 4679 1 618 . 1 1 52 52 ARG CA C 13 55.2900 0.25 . . . . . . . . . . 4679 1 619 . 1 1 52 52 ARG HA H 1 3.3400 0.2 . . . . . . . . . . 4679 1 620 . 1 1 52 52 ARG CB C 13 30.9400 0.25 . . . . . . . . . . 4679 1 621 . 1 1 52 52 ARG HB3 H 1 1.1148 0.2 . . . . . . . . . . 4679 1 622 . 1 1 52 52 ARG HB2 H 1 1.5800 0.2 . . . . . . . . . . 4679 1 623 . 1 1 52 52 ARG CG C 13 27.7000 0.25 . . . . . . . . . . 4679 1 624 . 1 1 52 52 ARG HG3 H 1 0.9200 0.2 . . . . . . . . . . 4679 1 625 . 1 1 52 52 ARG HG2 H 1 0.8700 0.2 . . . . . . . . . . 4679 1 626 . 1 1 52 52 ARG CD C 13 44.2000 0.25 . . . . . . . . . . 4679 1 627 . 1 1 52 52 ARG HD3 H 1 3.1600 0.2 . . . . . . . . . . 4679 1 628 . 1 1 52 52 ARG HD2 H 1 3.0700 0.2 . . . . . . . . . . 4679 1 629 . 1 1 52 52 ARG C C 13 175.2700 0.25 . . . . . . . . . . 4679 1 630 . 1 1 53 53 LEU N N 15 127.0500 0.25 . . . . . . . . . . 4679 1 631 . 1 1 53 53 LEU H H 1 8.9800 0.2 . . . . . . . . . . 4679 1 632 . 1 1 53 53 LEU CA C 13 52.9800 0.25 . . . . . . . . . . 4679 1 633 . 1 1 53 53 LEU HA H 1 4.6800 0.2 . . . . . . . . . . 4679 1 634 . 1 1 53 53 LEU CB C 13 44.2200 0.25 . . . . . . . . . . 4679 1 635 . 1 1 53 53 LEU HB3 H 1 1.7500 0.2 . . . . . . . . . . 4679 1 636 . 1 1 53 53 LEU HB2 H 1 1.3500 0.2 . . . . . . . . . . 4679 1 637 . 1 1 53 53 LEU CG C 13 27.1000 0.25 . . . . . . . . . . 4679 1 638 . 1 1 53 53 LEU HG H 1 1.5800 0.2 . . . . . . . . . . 4679 1 639 . 1 1 53 53 LEU CD1 C 13 24.9000 0.25 . . . . . . . . . . 4679 1 640 . 1 1 53 53 LEU HD11 H 1 0.8700 0.2 . . . . . . . . . . 4679 1 641 . 1 1 53 53 LEU HD12 H 1 0.8700 0.2 . . . . . . . . . . 4679 1 642 . 1 1 53 53 LEU HD13 H 1 0.8700 0.2 . . . . . . . . . . 4679 1 643 . 1 1 54 54 HIS CA C 13 57.3800 0.25 . . . . . . . . . . 4679 1 644 . 1 1 54 54 HIS HA H 1 4.4600 0.2 . . . . . . . . . . 4679 1 645 . 1 1 54 54 HIS CB C 13 31.5400 0.25 . . . . . . . . . . 4679 1 646 . 1 1 54 54 HIS HB3 H 1 3.2800 0.2 . . . . . . . . . . 4679 1 647 . 1 1 54 54 HIS HB2 H 1 3.0000 0.2 . . . . . . . . . . 4679 1 648 . 1 1 54 54 HIS CD2 C 13 119.3000 0.25 . . . . . . . . . . 4679 1 649 . 1 1 54 54 HIS HD2 H 1 7.0500 0.2 . . . . . . . . . . 4679 1 650 . 1 1 54 54 HIS C C 13 174.0100 0.25 . . . . . . . . . . 4679 1 651 . 1 1 55 55 ASP N N 15 117.0000 0.25 . . . . . . . . . . 4679 1 652 . 1 1 55 55 ASP H H 1 7.6800 0.2 . . . . . . . . . . 4679 1 653 . 1 1 55 55 ASP CA C 13 52.5200 0.25 . . . . . . . . . . 4679 1 654 . 1 1 55 55 ASP HA H 1 4.6250 0.2 . . . . . . . . . . 4679 1 655 . 1 1 55 55 ASP CB C 13 43.8900 0.25 . . . . . . . . . . 4679 1 656 . 1 1 55 55 ASP HB3 H 1 2.6200 0.2 . . . . . . . . . . 4679 1 657 . 1 1 55 55 ASP C C 13 174.6700 0.25 . . . . . . . . . . 4679 1 658 . 1 1 56 56 GLY N N 15 106.8500 0.25 . . . . . . . . . . 4679 1 659 . 1 1 56 56 GLY H H 1 8.3200 0.2 . . . . . . . . . . 4679 1 660 . 1 1 56 56 GLY CA C 13 44.4850 0.25 . . . . . . . . . . 4679 1 661 . 1 1 56 56 GLY HA3 H 1 4.1200 0.2 . . . . . . . . . . 4679 1 662 . 1 1 56 56 GLY HA2 H 1 3.8000 0.2 . . . . . . . . . . 4679 1 663 . 1 1 56 56 GLY C C 13 172.8400 0.25 . . . . . . . . . . 4679 1 664 . 1 1 57 57 ILE N N 15 118.9200 0.25 . . . . . . . . . . 4679 1 665 . 1 1 57 57 ILE H H 1 8.2200 0.2 . . . . . . . . . . 4679 1 666 . 1 1 57 57 ILE CA C 13 60.4600 0.25 . . . . . . . . . . 4679 1 667 . 1 1 57 57 ILE HA H 1 4.1550 0.2 . . . . . . . . . . 4679 1 668 . 1 1 57 57 ILE CB C 13 37.3800 0.25 . . . . . . . . . . 4679 1 669 . 1 1 57 57 ILE HB H 1 1.8100 0.2 . . . . . . . . . . 4679 1 670 . 1 1 57 57 ILE CG1 C 13 27.3000 0.25 . . . . . . . . . . 4679 1 671 . 1 1 57 57 ILE HG13 H 1 1.5200 0.2 . . . . . . . . . . 4679 1 672 . 1 1 57 57 ILE HG12 H 1 1.2400 0.2 . . . . . . . . . . 4679 1 673 . 1 1 57 57 ILE CG2 C 13 17.8000 0.25 . . . . . . . . . . 4679 1 674 . 1 1 57 57 ILE HG21 H 1 0.9100 0.2 . . . . . . . . . . 4679 1 675 . 1 1 57 57 ILE HG22 H 1 0.9100 0.2 . . . . . . . . . . 4679 1 676 . 1 1 57 57 ILE HG23 H 1 0.9100 0.2 . . . . . . . . . . 4679 1 677 . 1 1 57 57 ILE CD1 C 13 11.6000 0.25 . . . . . . . . . . 4679 1 678 . 1 1 57 57 ILE HD11 H 1 0.8700 0.2 . . . . . . . . . . 4679 1 679 . 1 1 57 57 ILE HD12 H 1 0.8700 0.2 . . . . . . . . . . 4679 1 680 . 1 1 57 57 ILE HD13 H 1 0.8700 0.2 . . . . . . . . . . 4679 1 681 . 1 1 57 57 ILE C C 13 175.0000 0.25 . . . . . . . . . . 4679 1 682 . 1 1 58 58 ALA N N 15 131.4800 0.25 . . . . . . . . . . 4679 1 683 . 1 1 58 58 ALA H H 1 7.9400 0.2 . . . . . . . . . . 4679 1 684 . 1 1 58 58 ALA CA C 13 49.0700 0.25 . . . . . . . . . . 4679 1 685 . 1 1 58 58 ALA HA H 1 4.5450 0.2 . . . . . . . . . . 4679 1 686 . 1 1 58 58 ALA CB C 13 22.6700 0.25 . . . . . . . . . . 4679 1 687 . 1 1 58 58 ALA HB1 H 1 0.9548 0.2 . . . . . . . . . . 4679 1 688 . 1 1 58 58 ALA HB2 H 1 0.9548 0.2 . . . . . . . . . . 4679 1 689 . 1 1 58 58 ALA HB3 H 1 0.9548 0.2 . . . . . . . . . . 4679 1 690 . 1 1 58 58 ALA C C 13 176.9700 0.25 . . . . . . . . . . 4679 1 691 . 1 1 59 59 ASP N N 15 121.1500 0.25 . . . . . . . . . . 4679 1 692 . 1 1 59 59 ASP H H 1 8.3200 0.2 . . . . . . . . . . 4679 1 693 . 1 1 59 59 ASP CA C 13 58.6000 0.25 . . . . . . . . . . 4679 1 694 . 1 1 59 59 ASP HA H 1 4.4100 0.2 . . . . . . . . . . 4679 1 695 . 1 1 59 59 ASP CB C 13 41.1800 0.25 . . . . . . . . . . 4679 1 696 . 1 1 59 59 ASP HB3 H 1 2.3000 0.2 . . . . . . . . . . 4679 1 697 . 1 1 59 59 ASP HB2 H 1 2.8200 0.2 . . . . . . . . . . 4679 1 698 . 1 1 59 59 ASP C C 13 177.4200 0.25 . . . . . . . . . . 4679 1 699 . 1 1 60 60 ILE N N 15 123.8900 0.25 . . . . . . . . . . 4679 1 700 . 1 1 60 60 ILE H H 1 8.8500 0.2 . . . . . . . . . . 4679 1 701 . 1 1 60 60 ILE CA C 13 61.2350 0.25 . . . . . . . . . . 4679 1 702 . 1 1 60 60 ILE HA H 1 4.1650 0.2 . . . . . . . . . . 4679 1 703 . 1 1 60 60 ILE CB C 13 39.1000 0.25 . . . . . . . . . . 4679 1 704 . 1 1 60 60 ILE HB H 1 1.8400 0.2 . . . . . . . . . . 4679 1 705 . 1 1 60 60 ILE HG13 H 1 1.4300 0.2 . . . . . . . . . . 4679 1 706 . 1 1 60 60 ILE HG12 H 1 1.3300 0.2 . . . . . . . . . . 4679 1 707 . 1 1 60 60 ILE CG2 C 13 15.2000 0.25 . . . . . . . . . . 4679 1 708 . 1 1 60 60 ILE HG21 H 1 1.0600 0.2 . . . . . . . . . . 4679 1 709 . 1 1 60 60 ILE HG22 H 1 1.0600 0.2 . . . . . . . . . . 4679 1 710 . 1 1 60 60 ILE HG23 H 1 1.0600 0.2 . . . . . . . . . . 4679 1 711 . 1 1 60 60 ILE CD1 C 13 13.8000 0.25 . . . . . . . . . . 4679 1 712 . 1 1 60 60 ILE HD11 H 1 0.8200 0.2 . . . . . . . . . . 4679 1 713 . 1 1 60 60 ILE HD12 H 1 0.8200 0.2 . . . . . . . . . . 4679 1 714 . 1 1 60 60 ILE HD13 H 1 0.8200 0.2 . . . . . . . . . . 4679 1 715 . 1 1 60 60 ILE C C 13 174.1700 0.25 . . . . . . . . . . 4679 1 716 . 1 1 61 61 MET N N 15 126.9600 0.25 . . . . . . . . . . 4679 1 717 . 1 1 61 61 MET H H 1 7.4800 0.2 . . . . . . . . . . 4679 1 718 . 1 1 61 61 MET CA C 13 53.8450 0.25 . . . . . . . . . . 4679 1 719 . 1 1 61 61 MET HA H 1 4.9500 0.2 . . . . . . . . . . 4679 1 720 . 1 1 61 61 MET CB C 13 32.8500 0.25 . . . . . . . . . . 4679 1 721 . 1 1 61 61 MET HB3 H 1 2.2200 0.2 . . . . . . . . . . 4679 1 722 . 1 1 61 61 MET HB2 H 1 1.8600 0.2 . . . . . . . . . . 4679 1 723 . 1 1 61 61 MET HG3 H 1 2.7400 0.2 . . . . . . . . . . 4679 1 724 . 1 1 61 61 MET CE C 13 18.9000 0.25 . . . . . . . . . . 4679 1 725 . 1 1 61 61 MET HE1 H 1 2.2900 0.2 . . . . . . . . . . 4679 1 726 . 1 1 61 61 MET HE2 H 1 2.2900 0.2 . . . . . . . . . . 4679 1 727 . 1 1 61 61 MET HE3 H 1 2.2900 0.2 . . . . . . . . . . 4679 1 728 . 1 1 61 61 MET C C 13 176.7400 0.25 . . . . . . . . . . 4679 1 729 . 1 1 62 62 ILE N N 15 128.0800 0.25 . . . . . . . . . . 4679 1 730 . 1 1 62 62 ILE H H 1 9.0900 0.2 . . . . . . . . . . 4679 1 731 . 1 1 62 62 ILE CA C 13 60.8200 0.25 . . . . . . . . . . 4679 1 732 . 1 1 62 62 ILE HA H 1 5.4150 0.2 . . . . . . . . . . 4679 1 733 . 1 1 62 62 ILE CB C 13 40.6900 0.25 . . . . . . . . . . 4679 1 734 . 1 1 62 62 ILE HB H 1 1.7600 0.2 . . . . . . . . . . 4679 1 735 . 1 1 62 62 ILE CG2 C 13 19.0000 0.25 . . . . . . . . . . 4679 1 736 . 1 1 62 62 ILE HG21 H 1 0.5200 0.2 . . . . . . . . . . 4679 1 737 . 1 1 62 62 ILE HG22 H 1 0.5200 0.2 . . . . . . . . . . 4679 1 738 . 1 1 62 62 ILE HG23 H 1 0.5200 0.2 . . . . . . . . . . 4679 1 739 . 1 1 62 62 ILE CG1 C 13 28.3000 0.25 . . . . . . . . . . 4679 1 740 . 1 1 62 62 ILE HG13 H 1 0.7900 0.2 . . . . . . . . . . 4679 1 741 . 1 1 62 62 ILE CD1 C 13 16.1000 0.25 . . . . . . . . . . 4679 1 742 . 1 1 62 62 ILE HD11 H 1 0.4900 0.2 . . . . . . . . . . 4679 1 743 . 1 1 62 62 ILE HD12 H 1 0.4900 0.2 . . . . . . . . . . 4679 1 744 . 1 1 62 62 ILE HD13 H 1 0.4900 0.2 . . . . . . . . . . 4679 1 745 . 1 1 62 62 ILE C C 13 174.4000 0.25 . . . . . . . . . . 4679 1 746 . 1 1 63 63 SER N N 15 117.7600 0.25 . . . . . . . . . . 4679 1 747 . 1 1 63 63 SER H H 1 8.8200 0.2 . . . . . . . . . . 4679 1 748 . 1 1 63 63 SER CA C 13 56.8350 0.25 . . . . . . . . . . 4679 1 749 . 1 1 63 63 SER HA H 1 5.1750 0.2 . . . . . . . . . . 4679 1 750 . 1 1 63 63 SER CB C 13 66.5900 0.25 . . . . . . . . . . 4679 1 751 . 1 1 63 63 SER HB3 H 1 3.8400 0.2 . . . . . . . . . . 4679 1 752 . 1 1 63 63 SER C C 13 172.3600 0.25 . . . . . . . . . . 4679 1 753 . 1 1 64 64 PHE N N 15 120.7200 0.25 . . . . . . . . . . 4679 1 754 . 1 1 64 64 PHE H H 1 9.9300 0.2 . . . . . . . . . . 4679 1 755 . 1 1 64 64 PHE CA C 13 56.3300 0.25 . . . . . . . . . . 4679 1 756 . 1 1 64 64 PHE HA H 1 5.5350 0.2 . . . . . . . . . . 4679 1 757 . 1 1 64 64 PHE CB C 13 41.8600 0.25 . . . . . . . . . . 4679 1 758 . 1 1 64 64 PHE HB3 H 1 2.9400 0.2 . . . . . . . . . . 4679 1 759 . 1 1 64 64 PHE HB2 H 1 2.7800 0.2 . . . . . . . . . . 4679 1 760 . 1 1 64 64 PHE HD1 H 1 7.0700 0.2 . . . . . . . . . . 4679 1 761 . 1 1 64 64 PHE C C 13 177.1900 0.25 . . . . . . . . . . 4679 1 762 . 1 1 65 65 GLY N N 15 109.5400 0.25 . . . . . . . . . . 4679 1 763 . 1 1 65 65 GLY H H 1 9.0300 0.2 . . . . . . . . . . 4679 1 764 . 1 1 65 65 GLY CA C 13 44.5150 0.25 . . . . . . . . . . 4679 1 765 . 1 1 65 65 GLY HA3 H 1 4.8400 0.2 . . . . . . . . . . 4679 1 766 . 1 1 65 65 GLY HA2 H 1 3.6000 0.2 . . . . . . . . . . 4679 1 767 . 1 1 65 65 GLY C C 13 182.4600 0.25 . . . . . . . . . . 4679 1 768 . 1 1 66 66 ILE N N 15 116.4800 0.25 . . . . . . . . . . 4679 1 769 . 1 1 66 66 ILE H H 1 8.4300 0.2 . . . . . . . . . . 4679 1 770 . 1 1 66 66 ILE CA C 13 59.7050 0.25 . . . . . . . . . . 4679 1 771 . 1 1 66 66 ILE HA H 1 4.8100 0.2 . . . . . . . . . . 4679 1 772 . 1 1 66 66 ILE CB C 13 42.2000 0.25 . . . . . . . . . . 4679 1 773 . 1 1 66 66 ILE HB H 1 1.9000 0.2 . . . . . . . . . . 4679 1 774 . 1 1 66 66 ILE CG1 C 13 26.7000 0.25 . . . . . . . . . . 4679 1 775 . 1 1 66 66 ILE HG13 H 1 1.5200 0.2 . . . . . . . . . . 4679 1 776 . 1 1 66 66 ILE HG12 H 1 1.1200 0.2 . . . . . . . . . . 4679 1 777 . 1 1 66 66 ILE CG2 C 13 18.7000 0.25 . . . . . . . . . . 4679 1 778 . 1 1 66 66 ILE HG21 H 1 1.0000 0.2 . . . . . . . . . . 4679 1 779 . 1 1 66 66 ILE HG22 H 1 1.0000 0.2 . . . . . . . . . . 4679 1 780 . 1 1 66 66 ILE HG23 H 1 1.0000 0.2 . . . . . . . . . . 4679 1 781 . 1 1 66 66 ILE CD1 C 13 13.5000 0.25 . . . . . . . . . . 4679 1 782 . 1 1 66 66 ILE HD11 H 1 0.9400 0.2 . . . . . . . . . . 4679 1 783 . 1 1 66 66 ILE HD12 H 1 0.9400 0.2 . . . . . . . . . . 4679 1 784 . 1 1 66 66 ILE HD13 H 1 0.9400 0.2 . . . . . . . . . . 4679 1 785 . 1 1 66 66 ILE C C 13 174.4200 0.25 . . . . . . . . . . 4679 1 786 . 1 1 67 67 LYS N N 15 121.5500 0.25 . . . . . . . . . . 4679 1 787 . 1 1 67 67 LYS H H 1 9.8500 0.2 . . . . . . . . . . 4679 1 788 . 1 1 67 67 LYS CA C 13 57.3650 0.25 . . . . . . . . . . 4679 1 789 . 1 1 67 67 LYS HA H 1 3.8450 0.2 . . . . . . . . . . 4679 1 790 . 1 1 67 67 LYS CB C 13 30.2900 0.25 . . . . . . . . . . 4679 1 791 . 1 1 67 67 LYS HB3 H 1 2.1200 0.2 . . . . . . . . . . 4679 1 792 . 1 1 67 67 LYS HB2 H 1 2.0100 0.2 . . . . . . . . . . 4679 1 793 . 1 1 67 67 LYS CG C 13 25.4000 0.25 . . . . . . . . . . 4679 1 794 . 1 1 67 67 LYS HG3 H 1 1.7100 0.2 . . . . . . . . . . 4679 1 795 . 1 1 67 67 LYS HG2 H 1 1.4000 0.2 . . . . . . . . . . 4679 1 796 . 1 1 67 67 LYS CD C 13 28.4000 0.25 . . . . . . . . . . 4679 1 797 . 1 1 67 67 LYS HD3 H 1 1.8300 0.2 . . . . . . . . . . 4679 1 798 . 1 1 67 67 LYS HD2 H 1 1.7200 0.2 . . . . . . . . . . 4679 1 799 . 1 1 67 67 LYS CE C 13 41.9000 0.25 . . . . . . . . . . 4679 1 800 . 1 1 67 67 LYS HE3 H 1 2.9400 0.2 . . . . . . . . . . 4679 1 801 . 1 1 67 67 LYS C C 13 177.6600 0.25 . . . . . . . . . . 4679 1 802 . 1 1 68 68 GLU N N 15 127.7600 0.25 . . . . . . . . . . 4679 1 803 . 1 1 68 68 GLU H H 1 8.1800 0.2 . . . . . . . . . . 4679 1 804 . 1 1 68 68 GLU CA C 13 57.7500 0.25 . . . . . . . . . . 4679 1 805 . 1 1 68 68 GLU HA H 1 4.3100 0.2 . . . . . . . . . . 4679 1 806 . 1 1 68 68 GLU CB C 13 28.5000 0.25 . . . . . . . . . . 4679 1 807 . 1 1 68 68 GLU HB3 H 1 2.2000 0.2 . . . . . . . . . . 4679 1 808 . 1 1 68 68 GLU HG3 H 1 2.4500 0.2 . . . . . . . . . . 4679 1 809 . 1 1 68 68 GLU C C 13 174.7600 0.25 . . . . . . . . . . 4679 1 810 . 1 1 74 74 PRO CA C 13 63.0400 0.25 . . . . . . . . . . 4679 1 811 . 1 1 74 74 PRO HA H 1 4.3700 0.2 . . . . . . . . . . 4679 1 812 . 1 1 74 74 PRO CB C 13 31.5600 0.25 . . . . . . . . . . 4679 1 813 . 1 1 74 74 PRO HB3 H 1 2.0400 0.2 . . . . . . . . . . 4679 1 814 . 1 1 74 74 PRO HB2 H 1 1.9400 0.2 . . . . . . . . . . 4679 1 815 . 1 1 74 74 PRO CD C 13 53.9400 0.25 . . . . . . . . . . 4679 1 816 . 1 1 74 74 PRO HD3 H 1 2.5400 0.2 . . . . . . . . . . 4679 1 817 . 1 1 74 74 PRO HD2 H 1 2.4100 0.2 . . . . . . . . . . 4679 1 818 . 1 1 74 74 PRO C C 13 178.3600 0.25 . . . . . . . . . . 4679 1 819 . 1 1 75 75 PHE N N 15 118.2800 0.25 . . . . . . . . . . 4679 1 820 . 1 1 75 75 PHE H H 1 7.9700 0.2 . . . . . . . . . . 4679 1 821 . 1 1 75 75 PHE CA C 13 56.8750 0.25 . . . . . . . . . . 4679 1 822 . 1 1 75 75 PHE HA H 1 4.7950 0.2 . . . . . . . . . . 4679 1 823 . 1 1 75 75 PHE CB C 13 38.1400 0.25 . . . . . . . . . . 4679 1 824 . 1 1 75 75 PHE HB3 H 1 3.9100 0.2 . . . . . . . . . . 4679 1 825 . 1 1 75 75 PHE HB2 H 1 3.0900 0.2 . . . . . . . . . . 4679 1 826 . 1 1 75 75 PHE HD1 H 1 7.2700 0.2 . . . . . . . . . . 4679 1 827 . 1 1 75 75 PHE C C 13 175.8800 0.25 . . . . . . . . . . 4679 1 828 . 1 1 76 76 ASP N N 15 116.1100 0.25 . . . . . . . . . . 4679 1 829 . 1 1 76 76 ASP H H 1 8.3500 0.2 . . . . . . . . . . 4679 1 830 . 1 1 76 76 ASP CA C 13 53.4050 0.25 . . . . . . . . . . 4679 1 831 . 1 1 76 76 ASP HA H 1 4.7350 0.2 . . . . . . . . . . 4679 1 832 . 1 1 76 76 ASP CB C 13 41.9300 0.25 . . . . . . . . . . 4679 1 833 . 1 1 76 76 ASP HB3 H 1 3.1500 0.2 . . . . . . . . . . 4679 1 834 . 1 1 76 76 ASP HB2 H 1 2.6700 0.2 . . . . . . . . . . 4679 1 835 . 1 1 76 76 ASP C C 13 177.3700 0.25 . . . . . . . . . . 4679 1 836 . 1 1 77 77 GLY N N 15 110.0400 0.25 . . . . . . . . . . 4679 1 837 . 1 1 77 77 GLY H H 1 8.6800 0.2 . . . . . . . . . . 4679 1 838 . 1 1 77 77 GLY CA C 13 43.9600 0.25 . . . . . . . . . . 4679 1 839 . 1 1 77 77 GLY HA3 H 1 4.4700 0.2 . . . . . . . . . . 4679 1 840 . 1 1 78 78 PRO CA C 13 63.9000 0.25 . . . . . . . . . . 4679 1 841 . 1 1 78 78 PRO HA H 1 4.0500 0.2 . . . . . . . . . . 4679 1 842 . 1 1 78 78 PRO CB C 13 31.7000 0.25 . . . . . . . . . . 4679 1 843 . 1 1 78 78 PRO HB3 H 1 2.2900 0.2 . . . . . . . . . . 4679 1 844 . 1 1 78 78 PRO HB2 H 1 1.8500 0.2 . . . . . . . . . . 4679 1 845 . 1 1 78 78 PRO CG C 13 27.7000 0.25 . . . . . . . . . . 4679 1 846 . 1 1 78 78 PRO HG3 H 1 2.1400 0.2 . . . . . . . . . . 4679 1 847 . 1 1 78 78 PRO HG2 H 1 2.0400 0.2 . . . . . . . . . . 4679 1 848 . 1 1 79 79 SER N N 15 124.7500 0.25 . . . . . . . . . . 4679 1 849 . 1 1 79 79 SER H H 1 13.0200 0.2 . . . . . . . . . . 4679 1 850 . 1 1 79 79 SER CA C 13 58.4300 0.25 . . . . . . . . . . 4679 1 851 . 1 1 79 79 SER HA H 1 3.5600 0.2 . . . . . . . . . . 4679 1 852 . 1 1 79 79 SER CB C 13 63.0800 0.25 . . . . . . . . . . 4679 1 853 . 1 1 79 79 SER HB3 H 1 4.0200 0.2 . . . . . . . . . . 4679 1 854 . 1 1 79 79 SER HB2 H 1 4.2400 0.2 . . . . . . . . . . 4679 1 855 . 1 1 79 79 SER C C 13 174.3900 0.25 . . . . . . . . . . 4679 1 856 . 1 1 80 80 GLY N N 15 111.4900 0.25 . . . . . . . . . . 4679 1 857 . 1 1 80 80 GLY H H 1 8.3600 0.2 . . . . . . . . . . 4679 1 858 . 1 1 80 80 GLY CA C 13 46.3450 0.25 . . . . . . . . . . 4679 1 859 . 1 1 80 80 GLY HA3 H 1 4.0200 0.2 . . . . . . . . . . 4679 1 860 . 1 1 80 80 GLY HA2 H 1 3.4100 0.2 . . . . . . . . . . 4679 1 861 . 1 1 80 80 GLY C C 13 173.6000 0.25 . . . . . . . . . . 4679 1 862 . 1 1 81 81 LEU N N 15 130.1400 0.25 . . . . . . . . . . 4679 1 863 . 1 1 81 81 LEU H H 1 10.0600 0.2 . . . . . . . . . . 4679 1 864 . 1 1 81 81 LEU CA C 13 56.4300 0.25 . . . . . . . . . . 4679 1 865 . 1 1 81 81 LEU HA H 1 3.7150 0.2 . . . . . . . . . . 4679 1 866 . 1 1 81 81 LEU CB C 13 41.2600 0.25 . . . . . . . . . . 4679 1 867 . 1 1 81 81 LEU HB3 H 1 1.7700 0.2 . . . . . . . . . . 4679 1 868 . 1 1 81 81 LEU HB2 H 1 1.5100 0.2 . . . . . . . . . . 4679 1 869 . 1 1 81 81 LEU CG C 13 27.3000 0.25 . . . . . . . . . . 4679 1 870 . 1 1 81 81 LEU HG H 1 1.3800 0.2 . . . . . . . . . . 4679 1 871 . 1 1 81 81 LEU CD1 C 13 27.3000 0.25 . . . . . . . . . . 4679 1 872 . 1 1 81 81 LEU HD11 H 1 0.7800 0.2 . . . . . . . . . . 4679 1 873 . 1 1 81 81 LEU HD12 H 1 0.7800 0.2 . . . . . . . . . . 4679 1 874 . 1 1 81 81 LEU HD13 H 1 0.7800 0.2 . . . . . . . . . . 4679 1 875 . 1 1 81 81 LEU CD2 C 13 24.7000 0.25 . . . . . . . . . . 4679 1 876 . 1 1 81 81 LEU HD21 H 1 0.4300 0.2 . . . . . . . . . . 4679 1 877 . 1 1 81 81 LEU HD22 H 1 0.4300 0.2 . . . . . . . . . . 4679 1 878 . 1 1 81 81 LEU HD23 H 1 0.4300 0.2 . . . . . . . . . . 4679 1 879 . 1 1 81 81 LEU C C 13 177.3100 0.25 . . . . . . . . . . 4679 1 880 . 1 1 82 82 LEU N N 15 127.5800 0.25 . . . . . . . . . . 4679 1 881 . 1 1 82 82 LEU H H 1 7.9800 0.2 . . . . . . . . . . 4679 1 882 . 1 1 82 82 LEU CA C 13 55.8550 0.25 . . . . . . . . . . 4679 1 883 . 1 1 82 82 LEU HA H 1 4.3000 0.2 . . . . . . . . . . 4679 1 884 . 1 1 82 82 LEU CB C 13 43.6600 0.25 . . . . . . . . . . 4679 1 885 . 1 1 82 82 LEU HB3 H 1 1.1400 0.2 . . . . . . . . . . 4679 1 886 . 1 1 82 82 LEU HB2 H 1 1.0700 0.2 . . . . . . . . . . 4679 1 887 . 1 1 82 82 LEU CG C 13 25.5000 0.25 . . . . . . . . . . 4679 1 888 . 1 1 82 82 LEU HG H 1 1.5300 0.2 . . . . . . . . . . 4679 1 889 . 1 1 82 82 LEU CD1 C 13 25.0000 0.25 . . . . . . . . . . 4679 1 890 . 1 1 82 82 LEU HD11 H 1 -0.3200 0.2 . . . . . . . . . . 4679 1 891 . 1 1 82 82 LEU HD12 H 1 -0.3200 0.2 . . . . . . . . . . 4679 1 892 . 1 1 82 82 LEU HD13 H 1 -0.3200 0.2 . . . . . . . . . . 4679 1 893 . 1 1 82 82 LEU CD2 C 13 19.4000 0.25 . . . . . . . . . . 4679 1 894 . 1 1 82 82 LEU HD21 H 1 -0.5400 0.2 . . . . . . . . . . 4679 1 895 . 1 1 82 82 LEU HD22 H 1 -0.5400 0.2 . . . . . . . . . . 4679 1 896 . 1 1 82 82 LEU HD23 H 1 -0.5400 0.2 . . . . . . . . . . 4679 1 897 . 1 1 82 82 LEU C C 13 175.5200 0.25 . . . . . . . . . . 4679 1 898 . 1 1 83 83 ALA N N 15 114.2600 0.25 . . . . . . . . . . 4679 1 899 . 1 1 83 83 ALA H H 1 6.7800 0.2 . . . . . . . . . . 4679 1 900 . 1 1 83 83 ALA CA C 13 51.2200 0.25 . . . . . . . . . . 4679 1 901 . 1 1 83 83 ALA HA H 1 4.5350 0.2 . . . . . . . . . . 4679 1 902 . 1 1 83 83 ALA CB C 13 21.9900 0.25 . . . . . . . . . . 4679 1 903 . 1 1 83 83 ALA HB1 H 1 0.8700 0.2 . . . . . . . . . . 4679 1 904 . 1 1 83 83 ALA HB2 H 1 0.8700 0.2 . . . . . . . . . . 4679 1 905 . 1 1 83 83 ALA HB3 H 1 0.8700 0.2 . . . . . . . . . . 4679 1 906 . 1 1 83 83 ALA C C 13 174.9600 0.25 . . . . . . . . . . 4679 1 907 . 1 1 84 84 HIS N N 15 116.6500 0.25 . . . . . . . . . . 4679 1 908 . 1 1 84 84 HIS H H 1 8.9800 0.2 . . . . . . . . . . 4679 1 909 . 1 1 84 84 HIS CA C 13 54.0750 0.25 . . . . . . . . . . 4679 1 910 . 1 1 84 84 HIS HA H 1 5.1450 0.2 . . . . . . . . . . 4679 1 911 . 1 1 84 84 HIS CB C 13 31.2900 0.25 . . . . . . . . . . 4679 1 912 . 1 1 84 84 HIS HB3 H 1 3.1000 0.2 . . . . . . . . . . 4679 1 913 . 1 1 84 84 HIS HB2 H 1 2.9400 0.2 . . . . . . . . . . 4679 1 914 . 1 1 84 84 HIS C C 13 171.3700 0.25 . . . . . . . . . . 4679 1 915 . 1 1 85 85 ALA N N 15 121.1500 0.25 . . . . . . . . . . 4679 1 916 . 1 1 85 85 ALA H H 1 8.3200 0.2 . . . . . . . . . . 4679 1 917 . 1 1 85 85 ALA CA C 13 50.2500 0.25 . . . . . . . . . . 4679 1 918 . 1 1 85 85 ALA HA H 1 5.0850 0.2 . . . . . . . . . . 4679 1 919 . 1 1 85 85 ALA CB C 13 23.3300 0.25 . . . . . . . . . . 4679 1 920 . 1 1 85 85 ALA HB1 H 1 1.4500 0.2 . . . . . . . . . . 4679 1 921 . 1 1 85 85 ALA HB2 H 1 1.4500 0.2 . . . . . . . . . . 4679 1 922 . 1 1 85 85 ALA HB3 H 1 1.4500 0.2 . . . . . . . . . . 4679 1 923 . 1 1 85 85 ALA C C 13 176.5600 0.25 . . . . . . . . . . 4679 1 924 . 1 1 86 86 PHE N N 15 120.8700 0.25 . . . . . . . . . . 4679 1 925 . 1 1 86 86 PHE H H 1 8.1000 0.2 . . . . . . . . . . 4679 1 926 . 1 1 86 86 PHE CA C 13 54.8400 0.25 . . . . . . . . . . 4679 1 927 . 1 1 86 86 PHE HA H 1 4.6400 0.2 . . . . . . . . . . 4679 1 928 . 1 1 86 86 PHE CB C 13 41.1000 0.25 . . . . . . . . . . 4679 1 929 . 1 1 86 86 PHE HB3 H 1 2.7600 0.2 . . . . . . . . . . 4679 1 930 . 1 1 86 86 PHE HB2 H 1 2.6700 0.2 . . . . . . . . . . 4679 1 931 . 1 1 86 86 PHE HD1 H 1 7.1700 0.2 . . . . . . . . . . 4679 1 932 . 1 1 88 88 PRO CA C 13 64.1800 0.25 . . . . . . . . . . 4679 1 933 . 1 1 88 88 PRO HA H 1 3.1100 0.2 . . . . . . . . . . 4679 1 934 . 1 1 88 88 PRO CB C 13 31.6700 0.25 . . . . . . . . . . 4679 1 935 . 1 1 88 88 PRO HB3 H 1 0.0200 0.2 . . . . . . . . . . 4679 1 936 . 1 1 88 88 PRO HB2 H 1 0.9200 0.2 . . . . . . . . . . 4679 1 937 . 1 1 88 88 PRO C C 13 174.4900 0.25 . . . . . . . . . . 4679 1 938 . 1 1 89 89 GLY N N 15 106.9000 0.25 . . . . . . . . . . 4679 1 939 . 1 1 89 89 GLY H H 1 5.5700 0.2 . . . . . . . . . . 4679 1 940 . 1 1 89 89 GLY CA C 13 44.1700 0.25 . . . . . . . . . . 4679 1 941 . 1 1 92 92 TYR CA C 13 59.1300 0.25 . . . . . . . . . . 4679 1 942 . 1 1 92 92 TYR HA H 1 4.5100 0.2 . . . . . . . . . . 4679 1 943 . 1 1 92 92 TYR CB C 13 35.9700 0.25 . . . . . . . . . . 4679 1 944 . 1 1 92 92 TYR HB3 H 1 2.4200 0.2 . . . . . . . . . . 4679 1 945 . 1 1 92 92 TYR HB2 H 1 2.0600 0.2 . . . . . . . . . . 4679 1 946 . 1 1 92 92 TYR CD1 C 13 138.7000 0.25 . . . . . . . . . . 4679 1 947 . 1 1 92 92 TYR HD1 H 1 6.9000 0.2 . . . . . . . . . . 4679 1 948 . 1 1 92 92 TYR HE1 H 1 7.1800 0.2 . . . . . . . . . . 4679 1 949 . 1 1 92 92 TYR C C 13 175.0400 0.25 . . . . . . . . . . 4679 1 950 . 1 1 93 93 GLY N N 15 105.3900 0.25 . . . . . . . . . . 4679 1 951 . 1 1 93 93 GLY H H 1 7.8200 0.2 . . . . . . . . . . 4679 1 952 . 1 1 93 93 GLY CA C 13 47.2450 0.25 . . . . . . . . . . 4679 1 953 . 1 1 93 93 GLY HA3 H 1 3.2800 0.2 . . . . . . . . . . 4679 1 954 . 1 1 93 93 GLY HA2 H 1 3.8600 0.2 . . . . . . . . . . 4679 1 955 . 1 1 93 93 GLY C C 13 175.0500 0.25 . . . . . . . . . . 4679 1 956 . 1 1 94 94 GLY N N 15 119.8700 0.25 . . . . . . . . . . 4679 1 957 . 1 1 94 94 GLY H H 1 8.0200 0.2 . . . . . . . . . . 4679 1 958 . 1 1 94 94 GLY CA C 13 46.8150 0.25 . . . . . . . . . . 4679 1 959 . 1 1 94 94 GLY HA3 H 1 4.7200 0.2 . . . . . . . . . . 4679 1 960 . 1 1 94 94 GLY HA2 H 1 4.2900 0.2 . . . . . . . . . . 4679 1 961 . 1 1 94 94 GLY C C 13 171.7100 0.25 . . . . . . . . . . 4679 1 962 . 1 1 95 95 ASP N N 15 122.7400 0.25 . . . . . . . . . . 4679 1 963 . 1 1 95 95 ASP H H 1 8.6000 0.2 . . . . . . . . . . 4679 1 964 . 1 1 95 95 ASP CA C 13 55.9800 0.25 . . . . . . . . . . 4679 1 965 . 1 1 95 95 ASP HA H 1 4.6100 0.2 . . . . . . . . . . 4679 1 966 . 1 1 95 95 ASP CB C 13 40.1800 0.25 . . . . . . . . . . 4679 1 967 . 1 1 95 95 ASP HB3 H 1 3.2400 0.2 . . . . . . . . . . 4679 1 968 . 1 1 95 95 ASP HB2 H 1 3.1000 0.2 . . . . . . . . . . 4679 1 969 . 1 1 95 95 ASP C C 13 173.2800 0.25 . . . . . . . . . . 4679 1 970 . 1 1 96 96 ALA N N 15 118.4100 0.25 . . . . . . . . . . 4679 1 971 . 1 1 96 96 ALA H H 1 7.9000 0.2 . . . . . . . . . . 4679 1 972 . 1 1 96 96 ALA CA C 13 50.9950 0.25 . . . . . . . . . . 4679 1 973 . 1 1 96 96 ALA HA H 1 4.9700 0.2 . . . . . . . . . . 4679 1 974 . 1 1 96 96 ALA CB C 13 22.7200 0.25 . . . . . . . . . . 4679 1 975 . 1 1 96 96 ALA HB1 H 1 1.2448 0.2 . . . . . . . . . . 4679 1 976 . 1 1 96 96 ALA HB2 H 1 1.2448 0.2 . . . . . . . . . . 4679 1 977 . 1 1 96 96 ALA HB3 H 1 1.2448 0.2 . . . . . . . . . . 4679 1 978 . 1 1 96 96 ALA C C 13 174.7200 0.25 . . . . . . . . . . 4679 1 979 . 1 1 97 97 HIS N N 15 120.9700 0.25 . . . . . . . . . . 4679 1 980 . 1 1 97 97 HIS H H 1 9.0500 0.2 . . . . . . . . . . 4679 1 981 . 1 1 97 97 HIS CA C 13 50.8000 0.25 . . . . . . . . . . 4679 1 982 . 1 1 97 97 HIS HA H 1 5.9300 0.2 . . . . . . . . . . 4679 1 983 . 1 1 97 97 HIS CB C 13 34.7100 0.25 . . . . . . . . . . 4679 1 984 . 1 1 97 97 HIS HB3 H 1 2.9800 0.2 . . . . . . . . . . 4679 1 985 . 1 1 97 97 HIS HB2 H 1 2.8300 0.2 . . . . . . . . . . 4679 1 986 . 1 1 97 97 HIS CD2 C 13 117.4000 0.25 . . . . . . . . . . 4679 1 987 . 1 1 97 97 HIS HD2 H 1 7.3700 0.2 . . . . . . . . . . 4679 1 988 . 1 1 97 97 HIS C C 13 173.6400 0.25 . . . . . . . . . . 4679 1 989 . 1 1 98 98 PHE N N 15 121.9700 0.25 . . . . . . . . . . 4679 1 990 . 1 1 98 98 PHE H H 1 8.8200 0.2 . . . . . . . . . . 4679 1 991 . 1 1 98 98 PHE CA C 13 56.9200 0.25 . . . . . . . . . . 4679 1 992 . 1 1 98 98 PHE HA H 1 4.2200 0.2 . . . . . . . . . . 4679 1 993 . 1 1 98 98 PHE CB C 13 42.0300 0.25 . . . . . . . . . . 4679 1 994 . 1 1 98 98 PHE HB3 H 1 2.1400 0.2 . . . . . . . . . . 4679 1 995 . 1 1 98 98 PHE HB2 H 1 1.9900 0.2 . . . . . . . . . . 4679 1 996 . 1 1 98 98 PHE CD1 C 13 131.9000 0.25 . . . . . . . . . . 4679 1 997 . 1 1 98 98 PHE HD1 H 1 6.3600 0.2 . . . . . . . . . . 4679 1 998 . 1 1 98 98 PHE CE1 C 13 129.7000 0.25 . . . . . . . . . . 4679 1 999 . 1 1 98 98 PHE HE1 H 1 6.6000 0.2 . . . . . . . . . . 4679 1 1000 . 1 1 98 98 PHE CZ C 13 127.0000 0.25 . . . . . . . . . . 4679 1 1001 . 1 1 98 98 PHE HZ H 1 6.4600 0.2 . . . . . . . . . . 4679 1 1002 . 1 1 98 98 PHE C C 13 173.9300 0.25 . . . . . . . . . . 4679 1 1003 . 1 1 99 99 ASP N N 15 122.9600 0.25 . . . . . . . . . . 4679 1 1004 . 1 1 99 99 ASP H H 1 8.0300 0.2 . . . . . . . . . . 4679 1 1005 . 1 1 99 99 ASP CA C 13 53.8800 0.25 . . . . . . . . . . 4679 1 1006 . 1 1 99 99 ASP HA H 1 3.8800 0.2 . . . . . . . . . . 4679 1 1007 . 1 1 99 99 ASP CB C 13 40.9600 0.25 . . . . . . . . . . 4679 1 1008 . 1 1 99 99 ASP HB3 H 1 0.9848 0.2 . . . . . . . . . . 4679 1 1009 . 1 1 99 99 ASP HB2 H 1 3.0800 0.2 . . . . . . . . . . 4679 1 1010 . 1 1 99 99 ASP C C 13 179.1900 0.25 . . . . . . . . . . 4679 1 1011 . 1 1 100 100 ASP N N 15 128.9800 0.25 . . . . . . . . . . 4679 1 1012 . 1 1 100 100 ASP H H 1 10.2000 0.2 . . . . . . . . . . 4679 1 1013 . 1 1 100 100 ASP CA C 13 53.3850 0.25 . . . . . . . . . . 4679 1 1014 . 1 1 100 100 ASP HA H 1 5.5800 0.2 . . . . . . . . . . 4679 1 1015 . 1 1 100 100 ASP CB C 13 40.8900 0.25 . . . . . . . . . . 4679 1 1016 . 1 1 100 100 ASP HB3 H 1 2.9500 0.2 . . . . . . . . . . 4679 1 1017 . 1 1 100 100 ASP HB2 H 1 2.6300 0.2 . . . . . . . . . . 4679 1 1018 . 1 1 100 100 ASP C C 13 179.4900 0.25 . . . . . . . . . . 4679 1 1019 . 1 1 101 101 ASP N N 15 123.8400 0.25 . . . . . . . . . . 4679 1 1020 . 1 1 101 101 ASP H H 1 9.3500 0.2 . . . . . . . . . . 4679 1 1021 . 1 1 101 101 ASP CA C 13 56.5750 0.25 . . . . . . . . . . 4679 1 1022 . 1 1 101 101 ASP HA H 1 4.9800 0.2 . . . . . . . . . . 4679 1 1023 . 1 1 101 101 ASP CB C 13 39.0600 0.25 . . . . . . . . . . 4679 1 1024 . 1 1 101 101 ASP HB3 H 1 2.7500 0.2 . . . . . . . . . . 4679 1 1025 . 1 1 101 101 ASP HB2 H 1 2.1400 0.2 . . . . . . . . . . 4679 1 1026 . 1 1 101 101 ASP C C 13 177.7700 0.25 . . . . . . . . . . 4679 1 1027 . 1 1 102 102 GLU N N 15 114.8900 0.25 . . . . . . . . . . 4679 1 1028 . 1 1 102 102 GLU H H 1 7.3400 0.2 . . . . . . . . . . 4679 1 1029 . 1 1 102 102 GLU CA C 13 53.1150 0.25 . . . . . . . . . . 4679 1 1030 . 1 1 102 102 GLU HA H 1 4.7800 0.2 . . . . . . . . . . 4679 1 1031 . 1 1 102 102 GLU CB C 13 27.0300 0.25 . . . . . . . . . . 4679 1 1032 . 1 1 102 102 GLU HB3 H 1 1.1700 0.2 . . . . . . . . . . 4679 1 1033 . 1 1 102 102 GLU HB2 H 1 0.5248 0.2 . . . . . . . . . . 4679 1 1034 . 1 1 102 102 GLU CG C 13 34.3000 0.25 . . . . . . . . . . 4679 1 1035 . 1 1 102 102 GLU HG3 H 1 1.5300 0.2 . . . . . . . . . . 4679 1 1036 . 1 1 102 102 GLU HG2 H 1 2.6100 0.2 . . . . . . . . . . 4679 1 1037 . 1 1 102 102 GLU C C 13 177.4800 0.25 . . . . . . . . . . 4679 1 1038 . 1 1 103 103 THR N N 15 122.1300 0.25 . . . . . . . . . . 4679 1 1039 . 1 1 103 103 THR H H 1 8.1400 0.2 . . . . . . . . . . 4679 1 1040 . 1 1 103 103 THR CA C 13 61.6450 0.25 . . . . . . . . . . 4679 1 1041 . 1 1 103 103 THR HA H 1 4.3300 0.2 . . . . . . . . . . 4679 1 1042 . 1 1 103 103 THR CB C 13 68.7600 0.25 . . . . . . . . . . 4679 1 1043 . 1 1 103 103 THR HB H 1 3.9400 0.2 . . . . . . . . . . 4679 1 1044 . 1 1 103 103 THR CG2 C 13 21.1000 0.25 . . . . . . . . . . 4679 1 1045 . 1 1 103 103 THR HG21 H 1 1.0800 0.2 . . . . . . . . . . 4679 1 1046 . 1 1 103 103 THR HG22 H 1 1.0800 0.2 . . . . . . . . . . 4679 1 1047 . 1 1 103 103 THR HG23 H 1 1.0800 0.2 . . . . . . . . . . 4679 1 1048 . 1 1 103 103 THR C C 13 172.1400 0.25 . . . . . . . . . . 4679 1 1049 . 1 1 104 104 TRP N N 15 132.1100 0.25 . . . . . . . . . . 4679 1 1050 . 1 1 104 104 TRP H H 1 9.5900 0.2 . . . . . . . . . . 4679 1 1051 . 1 1 104 104 TRP CA C 13 56.1000 0.25 . . . . . . . . . . 4679 1 1052 . 1 1 104 104 TRP HA H 1 5.2650 0.2 . . . . . . . . . . 4679 1 1053 . 1 1 104 104 TRP CB C 13 31.1300 0.25 . . . . . . . . . . 4679 1 1054 . 1 1 104 104 TRP HB3 H 1 3.3800 0.2 . . . . . . . . . . 4679 1 1055 . 1 1 104 104 TRP HB2 H 1 3.0000 0.2 . . . . . . . . . . 4679 1 1056 . 1 1 104 104 TRP CD1 C 13 128.1000 0.25 . . . . . . . . . . 4679 1 1057 . 1 1 104 104 TRP HD1 H 1 7.4900 0.2 . . . . . . . . . . 4679 1 1058 . 1 1 104 104 TRP NE1 N 15 125.9500 0.25 . . . . . . . . . . 4679 1 1059 . 1 1 104 104 TRP HE1 H 1 9.5600 0.2 . . . . . . . . . . 4679 1 1060 . 1 1 104 104 TRP CE3 C 13 122.2000 0.25 . . . . . . . . . . 4679 1 1061 . 1 1 104 104 TRP HE3 H 1 7.5100 0.2 . . . . . . . . . . 4679 1 1062 . 1 1 104 104 TRP CZ3 C 13 120.8000 0.25 . . . . . . . . . . 4679 1 1063 . 1 1 104 104 TRP HZ3 H 1 6.7500 0.2 . . . . . . . . . . 4679 1 1064 . 1 1 104 104 TRP CZ2 C 13 115.2000 0.25 . . . . . . . . . . 4679 1 1065 . 1 1 104 104 TRP HZ2 H 1 7.8600 0.2 . . . . . . . . . . 4679 1 1066 . 1 1 104 104 TRP CH2 C 13 123.1000 0.25 . . . . . . . . . . 4679 1 1067 . 1 1 104 104 TRP HH2 H 1 6.8400 0.2 . . . . . . . . . . 4679 1 1068 . 1 1 104 104 TRP C C 13 176.3400 0.25 . . . . . . . . . . 4679 1 1069 . 1 1 105 105 THR N N 15 113.2100 0.25 . . . . . . . . . . 4679 1 1070 . 1 1 105 105 THR H H 1 8.7800 0.2 . . . . . . . . . . 4679 1 1071 . 1 1 105 105 THR CA C 13 59.9800 0.25 . . . . . . . . . . 4679 1 1072 . 1 1 105 105 THR HA H 1 4.9550 0.2 . . . . . . . . . . 4679 1 1073 . 1 1 105 105 THR CB C 13 71.4100 0.25 . . . . . . . . . . 4679 1 1074 . 1 1 105 105 THR HB H 1 4.2200 0.2 . . . . . . . . . . 4679 1 1075 . 1 1 105 105 THR CG2 C 13 19.3000 0.25 . . . . . . . . . . 4679 1 1076 . 1 1 105 105 THR HG21 H 1 0.7900 0.2 . . . . . . . . . . 4679 1 1077 . 1 1 105 105 THR HG22 H 1 0.7900 0.2 . . . . . . . . . . 4679 1 1078 . 1 1 105 105 THR HG23 H 1 0.7900 0.2 . . . . . . . . . . 4679 1 1079 . 1 1 105 105 THR C C 13 174.4000 0.25 . . . . . . . . . . 4679 1 1080 . 1 1 106 106 SER N N 15 115.7000 0.25 . . . . . . . . . . 4679 1 1081 . 1 1 106 106 SER H H 1 8.6000 0.2 . . . . . . . . . . 4679 1 1082 . 1 1 106 106 SER CA C 13 57.6450 0.25 . . . . . . . . . . 4679 1 1083 . 1 1 106 106 SER HA H 1 4.9300 0.2 . . . . . . . . . . 4679 1 1084 . 1 1 106 106 SER CB C 13 63.9400 0.25 . . . . . . . . . . 4679 1 1085 . 1 1 106 106 SER HB3 H 1 4.1400 0.2 . . . . . . . . . . 4679 1 1086 . 1 1 106 106 SER HB2 H 1 3.9700 0.2 . . . . . . . . . . 4679 1 1087 . 1 1 106 106 SER C C 13 174.9300 0.25 . . . . . . . . . . 4679 1 1088 . 1 1 107 107 SER N N 15 121.2100 0.25 . . . . . . . . . . 4679 1 1089 . 1 1 107 107 SER H H 1 8.9700 0.2 . . . . . . . . . . 4679 1 1090 . 1 1 107 107 SER CA C 13 56.9400 0.25 . . . . . . . . . . 4679 1 1091 . 1 1 107 107 SER HA H 1 4.9500 0.2 . . . . . . . . . . 4679 1 1092 . 1 1 107 107 SER CB C 13 65.0200 0.25 . . . . . . . . . . 4679 1 1093 . 1 1 107 107 SER HB3 H 1 4.2700 0.2 . . . . . . . . . . 4679 1 1094 . 1 1 107 107 SER HB2 H 1 3.9100 0.2 . . . . . . . . . . 4679 1 1095 . 1 1 107 107 SER C C 13 172.7700 0.25 . . . . . . . . . . 4679 1 1096 . 1 1 108 108 SER CA C 13 57.9900 0.25 . . . . . . . . . . 4679 1 1097 . 1 1 108 108 SER HA H 1 4.0200 0.2 . . . . . . . . . . 4679 1 1098 . 1 1 108 108 SER CB C 13 63.9900 0.25 . . . . . . . . . . 4679 1 1099 . 1 1 108 108 SER HB3 H 1 3.8300 0.2 . . . . . . . . . . 4679 1 1100 . 1 1 108 108 SER HB2 H 1 3.4900 0.2 . . . . . . . . . . 4679 1 1101 . 1 1 108 108 SER C C 13 174.8000 0.25 . . . . . . . . . . 4679 1 1102 . 1 1 109 109 LYS N N 15 124.7300 0.25 . . . . . . . . . . 4679 1 1103 . 1 1 109 109 LYS H H 1 7.8400 0.2 . . . . . . . . . . 4679 1 1104 . 1 1 109 109 LYS CA C 13 55.5450 0.25 . . . . . . . . . . 4679 1 1105 . 1 1 109 109 LYS HA H 1 4.3050 0.2 . . . . . . . . . . 4679 1 1106 . 1 1 109 109 LYS CB C 13 32.0900 0.25 . . . . . . . . . . 4679 1 1107 . 1 1 109 109 LYS HB3 H 1 1.7600 0.2 . . . . . . . . . . 4679 1 1108 . 1 1 109 109 LYS HB2 H 1 1.6500 0.2 . . . . . . . . . . 4679 1 1109 . 1 1 109 109 LYS CG C 13 24.9000 0.25 . . . . . . . . . . 4679 1 1110 . 1 1 109 109 LYS HG3 H 1 1.4500 0.2 . . . . . . . . . . 4679 1 1111 . 1 1 109 109 LYS HG2 H 1 1.3500 0.2 . . . . . . . . . . 4679 1 1112 . 1 1 109 109 LYS CD C 13 28.9000 0.25 . . . . . . . . . . 4679 1 1113 . 1 1 109 109 LYS HD3 H 1 1.7800 0.2 . . . . . . . . . . 4679 1 1114 . 1 1 109 109 LYS HD2 H 1 1.6700 0.2 . . . . . . . . . . 4679 1 1115 . 1 1 109 109 LYS CE C 13 42.1000 0.25 . . . . . . . . . . 4679 1 1116 . 1 1 109 109 LYS HE3 H 1 2.9800 0.2 . . . . . . . . . . 4679 1 1117 . 1 1 109 109 LYS C C 13 175.1400 0.25 . . . . . . . . . . 4679 1 1118 . 1 1 110 110 GLY N N 15 109.8900 0.25 . . . . . . . . . . 4679 1 1119 . 1 1 110 110 GLY H H 1 7.9100 0.2 . . . . . . . . . . 4679 1 1120 . 1 1 110 110 GLY CA C 13 44.8550 0.25 . . . . . . . . . . 4679 1 1121 . 1 1 110 110 GLY HA3 H 1 3.7850 0.2 . . . . . . . . . . 4679 1 1122 . 1 1 110 110 GLY HA2 H 1 3.3900 0.2 . . . . . . . . . . 4679 1 1123 . 1 1 110 110 GLY C C 13 173.2800 0.25 . . . . . . . . . . 4679 1 1124 . 1 1 111 111 TYR N N 15 122.1600 0.25 . . . . . . . . . . 4679 1 1125 . 1 1 111 111 TYR H H 1 8.3200 0.2 . . . . . . . . . . 4679 1 1126 . 1 1 111 111 TYR CA C 13 58.3200 0.25 . . . . . . . . . . 4679 1 1127 . 1 1 111 111 TYR HA H 1 4.0550 0.2 . . . . . . . . . . 4679 1 1128 . 1 1 111 111 TYR CB C 13 40.4000 0.25 . . . . . . . . . . 4679 1 1129 . 1 1 111 111 TYR HB3 H 1 2.0500 0.2 . . . . . . . . . . 4679 1 1130 . 1 1 111 111 TYR HB2 H 1 1.5200 0.2 . . . . . . . . . . 4679 1 1131 . 1 1 111 111 TYR CD1 C 13 132.4000 0.25 . . . . . . . . . . 4679 1 1132 . 1 1 111 111 TYR HD1 H 1 5.7000 0.2 . . . . . . . . . . 4679 1 1133 . 1 1 111 111 TYR CE1 C 13 118.4000 0.25 . . . . . . . . . . 4679 1 1134 . 1 1 111 111 TYR HE1 H 1 6.3600 0.2 . . . . . . . . . . 4679 1 1135 . 1 1 111 111 TYR C C 13 173.7700 0.25 . . . . . . . . . . 4679 1 1136 . 1 1 112 112 ASN N N 15 123.6100 0.25 . . . . . . . . . . 4679 1 1137 . 1 1 112 112 ASN H H 1 8.5200 0.2 . . . . . . . . . . 4679 1 1138 . 1 1 112 112 ASN CA C 13 54.5000 0.25 . . . . . . . . . . 4679 1 1139 . 1 1 112 112 ASN HA H 1 4.9600 0.2 . . . . . . . . . . 4679 1 1140 . 1 1 112 112 ASN CB C 13 40.8600 0.25 . . . . . . . . . . 4679 1 1141 . 1 1 112 112 ASN HB3 H 1 3.0400 0.2 . . . . . . . . . . 4679 1 1142 . 1 1 112 112 ASN HB2 H 1 2.8200 0.2 . . . . . . . . . . 4679 1 1143 . 1 1 112 112 ASN C C 13 175.0500 0.25 . . . . . . . . . . 4679 1 1144 . 1 1 113 113 LEU N N 15 129.7600 0.25 . . . . . . . . . . 4679 1 1145 . 1 1 113 113 LEU H H 1 8.6800 0.2 . . . . . . . . . . 4679 1 1146 . 1 1 113 113 LEU CA C 13 58.1900 0.25 . . . . . . . . . . 4679 1 1147 . 1 1 113 113 LEU HA H 1 4.3400 0.2 . . . . . . . . . . 4679 1 1148 . 1 1 113 113 LEU CB C 13 41.8900 0.25 . . . . . . . . . . 4679 1 1149 . 1 1 113 113 LEU HB3 H 1 1.6100 0.2 . . . . . . . . . . 4679 1 1150 . 1 1 113 113 LEU HB2 H 1 1.5300 0.2 . . . . . . . . . . 4679 1 1151 . 1 1 113 113 LEU CG C 13 26.8000 0.25 . . . . . . . . . . 4679 1 1152 . 1 1 113 113 LEU HG H 1 0.8800 0.2 . . . . . . . . . . 4679 1 1153 . 1 1 113 113 LEU CD1 C 13 26.8000 0.25 . . . . . . . . . . 4679 1 1154 . 1 1 113 113 LEU HD11 H 1 0.3600 0.2 . . . . . . . . . . 4679 1 1155 . 1 1 113 113 LEU HD12 H 1 0.3600 0.2 . . . . . . . . . . 4679 1 1156 . 1 1 113 113 LEU HD13 H 1 0.3600 0.2 . . . . . . . . . . 4679 1 1157 . 1 1 113 113 LEU CD2 C 13 22.0000 0.25 . . . . . . . . . . 4679 1 1158 . 1 1 113 113 LEU HD21 H 1 -0.1800 0.2 . . . . . . . . . . 4679 1 1159 . 1 1 113 113 LEU HD22 H 1 -0.1800 0.2 . . . . . . . . . . 4679 1 1160 . 1 1 113 113 LEU HD23 H 1 -0.1800 0.2 . . . . . . . . . . 4679 1 1161 . 1 1 113 113 LEU C C 13 176.6500 0.25 . . . . . . . . . . 4679 1 1162 . 1 1 114 114 PHE N N 15 118.4600 0.25 . . . . . . . . . . 4679 1 1163 . 1 1 114 114 PHE H H 1 8.5600 0.2 . . . . . . . . . . 4679 1 1164 . 1 1 114 114 PHE CA C 13 60.5850 0.25 . . . . . . . . . . 4679 1 1165 . 1 1 114 114 PHE HA H 1 4.0150 0.2 . . . . . . . . . . 4679 1 1166 . 1 1 114 114 PHE CB C 13 37.5400 0.25 . . . . . . . . . . 4679 1 1167 . 1 1 114 114 PHE HB3 H 1 3.4400 0.2 . . . . . . . . . . 4679 1 1168 . 1 1 114 114 PHE HB2 H 1 3.3100 0.2 . . . . . . . . . . 4679 1 1169 . 1 1 114 114 PHE CD1 C 13 132.7000 0.25 . . . . . . . . . . 4679 1 1170 . 1 1 114 114 PHE HD1 H 1 7.3100 0.2 . . . . . . . . . . 4679 1 1171 . 1 1 114 114 PHE CE1 C 13 130.2000 0.25 . . . . . . . . . . 4679 1 1172 . 1 1 114 114 PHE HE1 H 1 6.8300 0.2 . . . . . . . . . . 4679 1 1173 . 1 1 114 114 PHE CZ C 13 128.7000 0.25 . . . . . . . . . . 4679 1 1174 . 1 1 114 114 PHE HZ H 1 6.5300 0.2 . . . . . . . . . . 4679 1 1175 . 1 1 114 114 PHE C C 13 174.9600 0.25 . . . . . . . . . . 4679 1 1176 . 1 1 115 115 LEU N N 15 120.3700 0.25 . . . . . . . . . . 4679 1 1177 . 1 1 115 115 LEU H H 1 8.1200 0.2 . . . . . . . . . . 4679 1 1178 . 1 1 115 115 LEU CA C 13 57.7850 0.25 . . . . . . . . . . 4679 1 1179 . 1 1 115 115 LEU HA H 1 3.1850 0.2 . . . . . . . . . . 4679 1 1180 . 1 1 115 115 LEU CB C 13 43.3500 0.25 . . . . . . . . . . 4679 1 1181 . 1 1 115 115 LEU HB3 H 1 1.7500 0.2 . . . . . . . . . . 4679 1 1182 . 1 1 115 115 LEU CG C 13 27.2000 0.25 . . . . . . . . . . 4679 1 1183 . 1 1 115 115 LEU HG H 1 1.7400 0.2 . . . . . . . . . . 4679 1 1184 . 1 1 115 115 LEU CD1 C 13 24.9000 0.25 . . . . . . . . . . 4679 1 1185 . 1 1 115 115 LEU HD11 H 1 0.7600 0.2 . . . . . . . . . . 4679 1 1186 . 1 1 115 115 LEU HD12 H 1 0.7600 0.2 . . . . . . . . . . 4679 1 1187 . 1 1 115 115 LEU HD13 H 1 0.7600 0.2 . . . . . . . . . . 4679 1 1188 . 1 1 115 115 LEU CD2 C 13 24.9000 0.25 . . . . . . . . . . 4679 1 1189 . 1 1 115 115 LEU HD21 H 1 0.9900 0.2 . . . . . . . . . . 4679 1 1190 . 1 1 115 115 LEU HD22 H 1 0.9900 0.2 . . . . . . . . . . 4679 1 1191 . 1 1 115 115 LEU HD23 H 1 0.9900 0.2 . . . . . . . . . . 4679 1 1192 . 1 1 115 115 LEU C C 13 178.8400 0.25 . . . . . . . . . . 4679 1 1193 . 1 1 116 116 VAL N N 15 115.5500 0.25 . . . . . . . . . . 4679 1 1194 . 1 1 116 116 VAL H H 1 7.8000 0.2 . . . . . . . . . . 4679 1 1195 . 1 1 116 116 VAL CA C 13 65.8600 0.25 . . . . . . . . . . 4679 1 1196 . 1 1 116 116 VAL HA H 1 4.1300 0.2 . . . . . . . . . . 4679 1 1197 . 1 1 116 116 VAL CB C 13 32.0400 0.25 . . . . . . . . . . 4679 1 1198 . 1 1 116 116 VAL HB H 1 2.2900 0.2 . . . . . . . . . . 4679 1 1199 . 1 1 116 116 VAL CG1 C 13 24.1000 0.25 . . . . . . . . . . 4679 1 1200 . 1 1 116 116 VAL HG11 H 1 1.2500 0.2 . . . . . . . . . . 4679 1 1201 . 1 1 116 116 VAL HG12 H 1 1.2500 0.2 . . . . . . . . . . 4679 1 1202 . 1 1 116 116 VAL HG13 H 1 1.2500 0.2 . . . . . . . . . . 4679 1 1203 . 1 1 116 116 VAL CG2 C 13 22.3000 0.25 . . . . . . . . . . 4679 1 1204 . 1 1 116 116 VAL HG21 H 1 1.1300 0.2 . . . . . . . . . . 4679 1 1205 . 1 1 116 116 VAL HG22 H 1 1.1300 0.2 . . . . . . . . . . 4679 1 1206 . 1 1 116 116 VAL HG23 H 1 1.1300 0.2 . . . . . . . . . . 4679 1 1207 . 1 1 116 116 VAL C C 13 178.5800 0.25 . . . . . . . . . . 4679 1 1208 . 1 1 117 117 ALA N N 15 122.0400 0.25 . . . . . . . . . . 4679 1 1209 . 1 1 117 117 ALA H H 1 9.3400 0.2 . . . . . . . . . . 4679 1 1210 . 1 1 117 117 ALA CA C 13 55.2650 0.25 . . . . . . . . . . 4679 1 1211 . 1 1 117 117 ALA HA H 1 3.5400 0.2 . . . . . . . . . . 4679 1 1212 . 1 1 117 117 ALA CB C 13 17.7530 0.25 . . . . . . . . . . 4679 1 1213 . 1 1 117 117 ALA HB1 H 1 1.0000 0.2 . . . . . . . . . . 4679 1 1214 . 1 1 117 117 ALA HB2 H 1 1.0000 0.2 . . . . . . . . . . 4679 1 1215 . 1 1 117 117 ALA HB3 H 1 1.0000 0.2 . . . . . . . . . . 4679 1 1216 . 1 1 117 117 ALA C C 13 176.7500 0.25 . . . . . . . . . . 4679 1 1217 . 1 1 118 118 ALA N N 15 118.9700 0.25 . . . . . . . . . . 4679 1 1218 . 1 1 118 118 ALA H H 1 8.6000 0.2 . . . . . . . . . . 4679 1 1219 . 1 1 118 118 ALA CA C 13 56.5900 0.25 . . . . . . . . . . 4679 1 1220 . 1 1 118 118 ALA HA H 1 3.8050 0.2 . . . . . . . . . . 4679 1 1221 . 1 1 118 118 ALA CB C 13 17.0830 0.25 . . . . . . . . . . 4679 1 1222 . 1 1 118 118 ALA HB1 H 1 1.0500 0.2 . . . . . . . . . . 4679 1 1223 . 1 1 118 118 ALA HB2 H 1 1.0500 0.2 . . . . . . . . . . 4679 1 1224 . 1 1 118 118 ALA HB3 H 1 1.0500 0.2 . . . . . . . . . . 4679 1 1225 . 1 1 118 118 ALA C C 13 179.8200 0.25 . . . . . . . . . . 4679 1 1226 . 1 1 119 119 HIS N N 15 117.8300 0.25 . . . . . . . . . . 4679 1 1227 . 1 1 119 119 HIS H H 1 7.5300 0.2 . . . . . . . . . . 4679 1 1228 . 1 1 119 119 HIS CA C 13 58.8550 0.25 . . . . . . . . . . 4679 1 1229 . 1 1 119 119 HIS HA H 1 4.6000 0.2 . . . . . . . . . . 4679 1 1230 . 1 1 119 119 HIS CB C 13 28.7400 0.25 . . . . . . . . . . 4679 1 1231 . 1 1 119 119 HIS HB3 H 1 4.1600 0.2 . . . . . . . . . . 4679 1 1232 . 1 1 119 119 HIS HB2 H 1 3.1200 0.2 . . . . . . . . . . 4679 1 1233 . 1 1 119 119 HIS CD2 C 13 128.2000 0.25 . . . . . . . . . . 4679 1 1234 . 1 1 119 119 HIS HD2 H 1 7.0900 0.2 . . . . . . . . . . 4679 1 1235 . 1 1 119 119 HIS C C 13 176.4800 0.25 . . . . . . . . . . 4679 1 1236 . 1 1 120 120 GLU N N 15 118.0700 0.25 . . . . . . . . . . 4679 1 1237 . 1 1 120 120 GLU H H 1 9.1900 0.2 . . . . . . . . . . 4679 1 1238 . 1 1 120 120 GLU CA C 13 58.8250 0.25 . . . . . . . . . . 4679 1 1239 . 1 1 120 120 GLU HA H 1 3.9900 0.2 . . . . . . . . . . 4679 1 1240 . 1 1 120 120 GLU CB C 13 28.0200 0.25 . . . . . . . . . . 4679 1 1241 . 1 1 120 120 GLU HB3 H 1 2.8600 0.2 . . . . . . . . . . 4679 1 1242 . 1 1 120 120 GLU HB2 H 1 1.8500 0.2 . . . . . . . . . . 4679 1 1243 . 1 1 120 120 GLU CG C 13 33.8000 0.25 . . . . . . . . . . 4679 1 1244 . 1 1 120 120 GLU HG3 H 1 1.4400 0.2 . . . . . . . . . . 4679 1 1245 . 1 1 120 120 GLU HG2 H 1 1.0400 0.2 . . . . . . . . . . 4679 1 1246 . 1 1 120 120 GLU C C 13 178.1400 0.25 . . . . . . . . . . 4679 1 1247 . 1 1 121 121 PHE N N 15 116.9000 0.25 . . . . . . . . . . 4679 1 1248 . 1 1 121 121 PHE H H 1 9.1200 0.2 . . . . . . . . . . 4679 1 1249 . 1 1 121 121 PHE CA C 13 55.7500 0.25 . . . . . . . . . . 4679 1 1250 . 1 1 121 121 PHE HA H 1 4.8600 0.2 . . . . . . . . . . 4679 1 1251 . 1 1 121 121 PHE CB C 13 36.0200 0.25 . . . . . . . . . . 4679 1 1252 . 1 1 121 121 PHE HB3 H 1 2.8100 0.2 . . . . . . . . . . 4679 1 1253 . 1 1 121 121 PHE HD1 H 1 6.2800 0.2 . . . . . . . . . . 4679 1 1254 . 1 1 121 121 PHE CE1 C 13 129.0000 0.25 . . . . . . . . . . 4679 1 1255 . 1 1 121 121 PHE HE1 H 1 6.3800 0.2 . . . . . . . . . . 4679 1 1256 . 1 1 121 121 PHE CZ C 13 127.7000 0.25 . . . . . . . . . . 4679 1 1257 . 1 1 121 121 PHE HZ H 1 6.1000 0.2 . . . . . . . . . . 4679 1 1258 . 1 1 121 121 PHE C C 13 177.6100 0.25 . . . . . . . . . . 4679 1 1259 . 1 1 122 122 GLY N N 15 108.9000 0.25 . . . . . . . . . . 4679 1 1260 . 1 1 122 122 GLY H H 1 7.8100 0.2 . . . . . . . . . . 4679 1 1261 . 1 1 122 122 GLY CA C 13 48.4900 0.25 . . . . . . . . . . 4679 1 1262 . 1 1 122 122 GLY HA3 H 1 4.1750 0.2 . . . . . . . . . . 4679 1 1263 . 1 1 122 122 GLY HA2 H 1 2.5100 0.2 . . . . . . . . . . 4679 1 1264 . 1 1 122 122 GLY C C 13 177.4800 0.25 . . . . . . . . . . 4679 1 1265 . 1 1 123 123 HIS N N 15 121.7100 0.25 . . . . . . . . . . 4679 1 1266 . 1 1 123 123 HIS H H 1 7.3200 0.2 . . . . . . . . . . 4679 1 1267 . 1 1 123 123 HIS CA C 13 57.6150 0.25 . . . . . . . . . . 4679 1 1268 . 1 1 123 123 HIS HA H 1 5.5450 0.2 . . . . . . . . . . 4679 1 1269 . 1 1 123 123 HIS CB C 13 28.1800 0.25 . . . . . . . . . . 4679 1 1270 . 1 1 123 123 HIS HB3 H 1 2.8300 0.2 . . . . . . . . . . 4679 1 1271 . 1 1 123 123 HIS HB2 H 1 4.1200 0.2 . . . . . . . . . . 4679 1 1272 . 1 1 123 123 HIS HD2 H 1 7.0900 0.2 . . . . . . . . . . 4679 1 1273 . 1 1 123 123 HIS CE1 C 13 138.0000 0.25 . . . . . . . . . . 4679 1 1274 . 1 1 123 123 HIS HE1 H 1 6.4700 0.2 . . . . . . . . . . 4679 1 1275 . 1 1 123 123 HIS C C 13 179.4800 0.25 . . . . . . . . . . 4679 1 1276 . 1 1 124 124 SER N N 15 116.9500 0.25 . . . . . . . . . . 4679 1 1277 . 1 1 124 124 SER H H 1 9.0000 0.2 . . . . . . . . . . 4679 1 1278 . 1 1 124 124 SER CA C 13 63.0900 0.25 . . . . . . . . . . 4679 1 1279 . 1 1 124 124 SER HA H 1 4.7200 0.2 . . . . . . . . . . 4679 1 1280 . 1 1 124 124 SER HB3 H 1 4.3200 0.2 . . . . . . . . . . 4679 1 1281 . 1 1 124 124 SER C C 13 175.4200 0.25 . . . . . . . . . . 4679 1 1282 . 1 1 125 125 LEU N N 15 114.7100 0.25 . . . . . . . . . . 4679 1 1283 . 1 1 125 125 LEU H H 1 7.6000 0.2 . . . . . . . . . . 4679 1 1284 . 1 1 125 125 LEU CA C 13 55.0850 0.25 . . . . . . . . . . 4679 1 1285 . 1 1 125 125 LEU HA H 1 4.6700 0.2 . . . . . . . . . . 4679 1 1286 . 1 1 125 125 LEU CB C 13 43.5600 0.25 . . . . . . . . . . 4679 1 1287 . 1 1 125 125 LEU HB3 H 1 1.7500 0.2 . . . . . . . . . . 4679 1 1288 . 1 1 125 125 LEU CG C 13 26.2000 0.25 . . . . . . . . . . 4679 1 1289 . 1 1 125 125 LEU HG H 1 2.2000 0.2 . . . . . . . . . . 4679 1 1290 . 1 1 125 125 LEU CD1 C 13 24.6000 0.25 . . . . . . . . . . 4679 1 1291 . 1 1 125 125 LEU HD11 H 1 0.5300 0.2 . . . . . . . . . . 4679 1 1292 . 1 1 125 125 LEU HD12 H 1 0.5300 0.2 . . . . . . . . . . 4679 1 1293 . 1 1 125 125 LEU HD13 H 1 0.5300 0.2 . . . . . . . . . . 4679 1 1294 . 1 1 125 125 LEU CD2 C 13 22.2000 0.25 . . . . . . . . . . 4679 1 1295 . 1 1 125 125 LEU HD21 H 1 0.9800 0.2 . . . . . . . . . . 4679 1 1296 . 1 1 125 125 LEU HD22 H 1 0.9800 0.2 . . . . . . . . . . 4679 1 1297 . 1 1 125 125 LEU HD23 H 1 0.9800 0.2 . . . . . . . . . . 4679 1 1298 . 1 1 125 125 LEU C C 13 178.0600 0.25 . . . . . . . . . . 4679 1 1299 . 1 1 126 126 GLY N N 15 108.1400 0.25 . . . . . . . . . . 4679 1 1300 . 1 1 126 126 GLY H H 1 8.4000 0.2 . . . . . . . . . . 4679 1 1301 . 1 1 126 126 GLY CA C 13 45.1750 0.25 . . . . . . . . . . 4679 1 1302 . 1 1 126 126 GLY HA3 H 1 5.0600 0.2 . . . . . . . . . . 4679 1 1303 . 1 1 126 126 GLY HA2 H 1 3.5800 0.2 . . . . . . . . . . 4679 1 1304 . 1 1 126 126 GLY C C 13 172.7800 0.25 . . . . . . . . . . 4679 1 1305 . 1 1 127 127 LEU N N 15 120.6600 0.25 . . . . . . . . . . 4679 1 1306 . 1 1 127 127 LEU H H 1 8.9000 0.2 . . . . . . . . . . 4679 1 1307 . 1 1 127 127 LEU CA C 13 54.5500 0.25 . . . . . . . . . . 4679 1 1308 . 1 1 127 127 LEU HA H 1 4.6850 0.2 . . . . . . . . . . 4679 1 1309 . 1 1 127 127 LEU CB C 13 41.9300 0.25 . . . . . . . . . . 4679 1 1310 . 1 1 127 127 LEU HB3 H 1 1.5700 0.2 . . . . . . . . . . 4679 1 1311 . 1 1 127 127 LEU CG C 13 26.8000 0.25 . . . . . . . . . . 4679 1 1312 . 1 1 127 127 LEU HG H 1 1.4500 0.2 . . . . . . . . . . 4679 1 1313 . 1 1 127 127 LEU CD1 C 13 26.9000 0.25 . . . . . . . . . . 4679 1 1314 . 1 1 127 127 LEU HD11 H 1 1.0500 0.2 . . . . . . . . . . 4679 1 1315 . 1 1 127 127 LEU HD12 H 1 1.0500 0.2 . . . . . . . . . . 4679 1 1316 . 1 1 127 127 LEU HD13 H 1 1.0500 0.2 . . . . . . . . . . 4679 1 1317 . 1 1 127 127 LEU CD2 C 13 22.3000 0.25 . . . . . . . . . . 4679 1 1318 . 1 1 127 127 LEU HD21 H 1 0.7200 0.2 . . . . . . . . . . 4679 1 1319 . 1 1 127 127 LEU HD22 H 1 0.7200 0.2 . . . . . . . . . . 4679 1 1320 . 1 1 127 127 LEU HD23 H 1 0.7200 0.2 . . . . . . . . . . 4679 1 1321 . 1 1 127 127 LEU C C 13 175.4000 0.25 . . . . . . . . . . 4679 1 1322 . 1 1 128 128 ASP N N 15 123.4000 0.25 . . . . . . . . . . 4679 1 1323 . 1 1 128 128 ASP H H 1 8.2300 0.2 . . . . . . . . . . 4679 1 1324 . 1 1 128 128 ASP CA C 13 50.3200 0.25 . . . . . . . . . . 4679 1 1325 . 1 1 128 128 ASP HA H 1 4.0350 0.2 . . . . . . . . . . 4679 1 1326 . 1 1 128 128 ASP CB C 13 42.5100 0.25 . . . . . . . . . . 4679 1 1327 . 1 1 128 128 ASP HB3 H 1 1.1148 0.2 . . . . . . . . . . 4679 1 1328 . 1 1 128 128 ASP HB2 H 1 2.0200 0.2 . . . . . . . . . . 4679 1 1329 . 1 1 128 128 ASP C C 13 174.9400 0.25 . . . . . . . . . . 4679 1 1330 . 1 1 129 129 HIS N N 15 117.0000 0.25 . . . . . . . . . . 4679 1 1331 . 1 1 129 129 HIS H H 1 9.0600 0.2 . . . . . . . . . . 4679 1 1332 . 1 1 129 129 HIS CA C 13 57.2950 0.25 . . . . . . . . . . 4679 1 1333 . 1 1 129 129 HIS HA H 1 5.0000 0.2 . . . . . . . . . . 4679 1 1334 . 1 1 129 129 HIS CB C 13 29.0600 0.25 . . . . . . . . . . 4679 1 1335 . 1 1 129 129 HIS HB3 H 1 2.8700 0.2 . . . . . . . . . . 4679 1 1336 . 1 1 129 129 HIS CE1 C 13 135.7000 0.25 . . . . . . . . . . 4679 1 1337 . 1 1 129 129 HIS HE1 H 1 7.2600 0.2 . . . . . . . . . . 4679 1 1338 . 1 1 129 129 HIS CD2 C 13 125.8000 0.25 . . . . . . . . . . 4679 1 1339 . 1 1 129 129 HIS HD2 H 1 7.1900 0.2 . . . . . . . . . . 4679 1 1340 . 1 1 129 129 HIS C C 13 175.5200 0.25 . . . . . . . . . . 4679 1 1341 . 1 1 130 130 SER N N 15 115.7100 0.25 . . . . . . . . . . 4679 1 1342 . 1 1 130 130 SER H H 1 6.9900 0.2 . . . . . . . . . . 4679 1 1343 . 1 1 130 130 SER CA C 13 56.4550 0.25 . . . . . . . . . . 4679 1 1344 . 1 1 130 130 SER HA H 1 4.2150 0.2 . . . . . . . . . . 4679 1 1345 . 1 1 130 130 SER CB C 13 64.3500 0.25 . . . . . . . . . . 4679 1 1346 . 1 1 130 130 SER HB3 H 1 3.4000 0.2 . . . . . . . . . . 4679 1 1347 . 1 1 130 130 SER HB2 H 1 4.5400 0.2 . . . . . . . . . . 4679 1 1348 . 1 1 130 130 SER C C 13 175.0500 0.25 . . . . . . . . . . 4679 1 1349 . 1 1 131 131 LYS N N 15 122.2600 0.25 . . . . . . . . . . 4679 1 1350 . 1 1 131 131 LYS H H 1 8.5100 0.2 . . . . . . . . . . 4679 1 1351 . 1 1 131 131 LYS CA C 13 56.1600 0.25 . . . . . . . . . . 4679 1 1352 . 1 1 131 131 LYS HA H 1 4.6250 0.2 . . . . . . . . . . 4679 1 1353 . 1 1 131 131 LYS CB C 13 32.5100 0.25 . . . . . . . . . . 4679 1 1354 . 1 1 131 131 LYS HB3 H 1 2.0900 0.2 . . . . . . . . . . 4679 1 1355 . 1 1 131 131 LYS HB2 H 1 1.7400 0.2 . . . . . . . . . . 4679 1 1356 . 1 1 131 131 LYS CG C 13 25.5000 0.25 . . . . . . . . . . 4679 1 1357 . 1 1 131 131 LYS HG3 H 1 1.5100 0.2 . . . . . . . . . . 4679 1 1358 . 1 1 131 131 LYS HG2 H 1 1.4300 0.2 . . . . . . . . . . 4679 1 1359 . 1 1 131 131 LYS CD C 13 28.8000 0.25 . . . . . . . . . . 4679 1 1360 . 1 1 131 131 LYS HD3 H 1 1.7400 0.2 . . . . . . . . . . 4679 1 1361 . 1 1 131 131 LYS CE C 13 42.2000 0.25 . . . . . . . . . . 4679 1 1362 . 1 1 131 131 LYS HE3 H 1 3.0300 0.2 . . . . . . . . . . 4679 1 1363 . 1 1 131 131 LYS C C 13 175.8000 0.25 . . . . . . . . . . 4679 1 1364 . 1 1 132 132 ASP N N 15 124.6400 0.25 . . . . . . . . . . 4679 1 1365 . 1 1 132 132 ASP H H 1 8.8600 0.2 . . . . . . . . . . 4679 1 1366 . 1 1 132 132 ASP CA C 13 51.3100 0.25 . . . . . . . . . . 4679 1 1367 . 1 1 132 132 ASP HA H 1 4.7500 0.2 . . . . . . . . . . 4679 1 1368 . 1 1 132 132 ASP CB C 13 41.3000 0.25 . . . . . . . . . . 4679 1 1369 . 1 1 132 132 ASP HB3 H 1 2.9900 0.2 . . . . . . . . . . 4679 1 1370 . 1 1 132 132 ASP HB2 H 1 2.4700 0.2 . . . . . . . . . . 4679 1 1371 . 1 1 132 132 ASP C C 13 174.1700 0.25 . . . . . . . . . . 4679 1 1372 . 1 1 133 133 PRO CA C 13 62.5800 0.25 . . . . . . . . . . 4679 1 1373 . 1 1 133 133 PRO HA H 1 4.1700 0.2 . . . . . . . . . . 4679 1 1374 . 1 1 133 133 PRO CB C 13 31.6800 0.25 . . . . . . . . . . 4679 1 1375 . 1 1 133 133 PRO HB3 H 1 2.3000 0.2 . . . . . . . . . . 4679 1 1376 . 1 1 133 133 PRO HB2 H 1 1.5500 0.2 . . . . . . . . . . 4679 1 1377 . 1 1 133 133 PRO CG C 13 27.1000 0.25 . . . . . . . . . . 4679 1 1378 . 1 1 133 133 PRO HG3 H 1 1.8100 0.2 . . . . . . . . . . 4679 1 1379 . 1 1 133 133 PRO HG2 H 1 1.6800 0.2 . . . . . . . . . . 4679 1 1380 . 1 1 133 133 PRO CD C 13 50.7000 0.25 . . . . . . . . . . 4679 1 1381 . 1 1 133 133 PRO HD3 H 1 4.1400 0.2 . . . . . . . . . . 4679 1 1382 . 1 1 133 133 PRO HD2 H 1 3.7000 0.2 . . . . . . . . . . 4679 1 1383 . 1 1 133 133 PRO C C 13 171.7800 0.25 . . . . . . . . . . 4679 1 1384 . 1 1 134 134 GLY N N 15 106.3400 0.25 . . . . . . . . . . 4679 1 1385 . 1 1 134 134 GLY H H 1 8.5200 0.2 . . . . . . . . . . 4679 1 1386 . 1 1 134 134 GLY CA C 13 44.5050 0.25 . . . . . . . . . . 4679 1 1387 . 1 1 134 134 GLY HA3 H 1 4.1750 0.2 . . . . . . . . . . 4679 1 1388 . 1 1 134 134 GLY HA2 H 1 3.5600 0.2 . . . . . . . . . . 4679 1 1389 . 1 1 134 134 GLY C C 13 173.4400 0.25 . . . . . . . . . . 4679 1 1390 . 1 1 135 135 ALA N N 15 124.7400 0.25 . . . . . . . . . . 4679 1 1391 . 1 1 135 135 ALA H H 1 8.0500 0.2 . . . . . . . . . . 4679 1 1392 . 1 1 135 135 ALA CA C 13 51.9900 0.25 . . . . . . . . . . 4679 1 1393 . 1 1 135 135 ALA HA H 1 4.6100 0.2 . . . . . . . . . . 4679 1 1394 . 1 1 135 135 ALA CB C 13 20.0400 0.25 . . . . . . . . . . 4679 1 1395 . 1 1 135 135 ALA HB1 H 1 1.9600 0.2 . . . . . . . . . . 4679 1 1396 . 1 1 135 135 ALA HB2 H 1 1.9600 0.2 . . . . . . . . . . 4679 1 1397 . 1 1 135 135 ALA HB3 H 1 1.9600 0.2 . . . . . . . . . . 4679 1 1398 . 1 1 135 135 ALA C C 13 177.2800 0.25 . . . . . . . . . . 4679 1 1399 . 1 1 136 136 LEU N N 15 132.7800 0.25 . . . . . . . . . . 4679 1 1400 . 1 1 136 136 LEU H H 1 12.1700 0.2 . . . . . . . . . . 4679 1 1401 . 1 1 136 136 LEU CA C 13 58.0500 0.25 . . . . . . . . . . 4679 1 1402 . 1 1 136 136 LEU HA H 1 4.5400 0.2 . . . . . . . . . . 4679 1 1403 . 1 1 136 136 LEU CB C 13 42.0800 0.25 . . . . . . . . . . 4679 1 1404 . 1 1 136 136 LEU HB3 H 1 1.9500 0.2 . . . . . . . . . . 4679 1 1405 . 1 1 136 136 LEU HB2 H 1 1.6300 0.2 . . . . . . . . . . 4679 1 1406 . 1 1 136 136 LEU CG C 13 27.8000 0.25 . . . . . . . . . . 4679 1 1407 . 1 1 136 136 LEU HG H 1 1.7900 0.2 . . . . . . . . . . 4679 1 1408 . 1 1 136 136 LEU CD1 C 13 22.7000 0.25 . . . . . . . . . . 4679 1 1409 . 1 1 136 136 LEU HD11 H 1 1.2800 0.2 . . . . . . . . . . 4679 1 1410 . 1 1 136 136 LEU HD12 H 1 1.2800 0.2 . . . . . . . . . . 4679 1 1411 . 1 1 136 136 LEU HD13 H 1 1.2800 0.2 . . . . . . . . . . 4679 1 1412 . 1 1 136 136 LEU CD2 C 13 27.4000 0.25 . . . . . . . . . . 4679 1 1413 . 1 1 136 136 LEU HD21 H 1 0.9000 0.2 . . . . . . . . . . 4679 1 1414 . 1 1 136 136 LEU HD22 H 1 0.9000 0.2 . . . . . . . . . . 4679 1 1415 . 1 1 136 136 LEU HD23 H 1 0.9000 0.2 . . . . . . . . . . 4679 1 1416 . 1 1 136 136 LEU C C 13 181.3200 0.25 . . . . . . . . . . 4679 1 1417 . 1 1 137 137 MET N N 15 114.3200 0.25 . . . . . . . . . . 4679 1 1418 . 1 1 137 137 MET H H 1 9.0900 0.2 . . . . . . . . . . 4679 1 1419 . 1 1 137 137 MET CA C 13 53.1950 0.25 . . . . . . . . . . 4679 1 1420 . 1 1 137 137 MET HA H 1 4.6350 0.2 . . . . . . . . . . 4679 1 1421 . 1 1 137 137 MET CB C 13 27.1600 0.25 . . . . . . . . . . 4679 1 1422 . 1 1 137 137 MET HB3 H 1 2.6100 0.2 . . . . . . . . . . 4679 1 1423 . 1 1 137 137 MET HB2 H 1 2.3100 0.2 . . . . . . . . . . 4679 1 1424 . 1 1 137 137 MET CG C 13 30.6000 0.25 . . . . . . . . . . 4679 1 1425 . 1 1 137 137 MET HG3 H 1 2.7400 0.2 . . . . . . . . . . 4679 1 1426 . 1 1 137 137 MET HG2 H 1 3.2900 0.2 . . . . . . . . . . 4679 1 1427 . 1 1 137 137 MET CE C 13 11.5000 0.25 . . . . . . . . . . 4679 1 1428 . 1 1 137 137 MET HE1 H 1 0.5600 0.2 . . . . . . . . . . 4679 1 1429 . 1 1 137 137 MET HE2 H 1 0.5600 0.2 . . . . . . . . . . 4679 1 1430 . 1 1 137 137 MET HE3 H 1 0.5600 0.2 . . . . . . . . . . 4679 1 1431 . 1 1 137 137 MET C C 13 177.6700 0.25 . . . . . . . . . . 4679 1 1432 . 1 1 138 138 PHE N N 15 128.0500 0.25 . . . . . . . . . . 4679 1 1433 . 1 1 138 138 PHE H H 1 8.0600 0.2 . . . . . . . . . . 4679 1 1434 . 1 1 138 138 PHE CA C 13 57.3400 0.25 . . . . . . . . . . 4679 1 1435 . 1 1 138 138 PHE HA H 1 4.8900 0.2 . . . . . . . . . . 4679 1 1436 . 1 1 138 138 PHE CB C 13 40.0700 0.25 . . . . . . . . . . 4679 1 1437 . 1 1 138 138 PHE HB3 H 1 3.1900 0.2 . . . . . . . . . . 4679 1 1438 . 1 1 138 138 PHE HB2 H 1 1.9900 0.2 . . . . . . . . . . 4679 1 1439 . 1 1 138 138 PHE CD1 C 13 133.2000 0.25 . . . . . . . . . . 4679 1 1440 . 1 1 138 138 PHE HD1 H 1 7.2200 0.2 . . . . . . . . . . 4679 1 1441 . 1 1 138 138 PHE CE1 C 13 130.1000 0.25 . . . . . . . . . . 4679 1 1442 . 1 1 138 138 PHE HE1 H 1 6.7600 0.2 . . . . . . . . . . 4679 1 1443 . 1 1 138 138 PHE CZ C 13 128.6000 0.25 . . . . . . . . . . 4679 1 1444 . 1 1 138 138 PHE HZ H 1 6.9200 0.2 . . . . . . . . . . 4679 1 1445 . 1 1 138 138 PHE C C 13 176.8800 0.25 . . . . . . . . . . 4679 1 1446 . 1 1 139 139 PRO CA C 13 63.2600 0.25 . . . . . . . . . . 4679 1 1447 . 1 1 139 139 PRO HA H 1 3.6500 0.2 . . . . . . . . . . 4679 1 1448 . 1 1 139 139 PRO CB C 13 27.5500 0.25 . . . . . . . . . . 4679 1 1449 . 1 1 139 139 PRO HB3 H 1 0.7800 0.2 . . . . . . . . . . 4679 1 1450 . 1 1 139 139 PRO HB2 H 1 0.2000 0.2 . . . . . . . . . . 4679 1 1451 . 1 1 139 139 PRO C C 13 172.6300 0.25 . . . . . . . . . . 4679 1 1452 . 1 1 140 140 ILE N N 15 118.8400 0.25 . . . . . . . . . . 4679 1 1453 . 1 1 140 140 ILE H H 1 7.5200 0.2 . . . . . . . . . . 4679 1 1454 . 1 1 140 140 ILE CA C 13 60.0550 0.25 . . . . . . . . . . 4679 1 1455 . 1 1 140 140 ILE HA H 1 4.6400 0.2 . . . . . . . . . . 4679 1 1456 . 1 1 140 140 ILE CB C 13 40.5900 0.25 . . . . . . . . . . 4679 1 1457 . 1 1 140 140 ILE HB H 1 2.0000 0.2 . . . . . . . . . . 4679 1 1458 . 1 1 140 140 ILE CG1 C 13 28.3000 0.25 . . . . . . . . . . 4679 1 1459 . 1 1 140 140 ILE HG13 H 1 1.5600 0.2 . . . . . . . . . . 4679 1 1460 . 1 1 140 140 ILE HG12 H 1 1.2400 0.2 . . . . . . . . . . 4679 1 1461 . 1 1 140 140 ILE CG2 C 13 17.5000 0.25 . . . . . . . . . . 4679 1 1462 . 1 1 140 140 ILE HG21 H 1 1.0700 0.2 . . . . . . . . . . 4679 1 1463 . 1 1 140 140 ILE HG22 H 1 1.0700 0.2 . . . . . . . . . . 4679 1 1464 . 1 1 140 140 ILE HG23 H 1 1.0700 0.2 . . . . . . . . . . 4679 1 1465 . 1 1 140 140 ILE CD1 C 13 12.3000 0.25 . . . . . . . . . . 4679 1 1466 . 1 1 140 140 ILE HD11 H 1 0.9800 0.2 . . . . . . . . . . 4679 1 1467 . 1 1 140 140 ILE HD12 H 1 0.9800 0.2 . . . . . . . . . . 4679 1 1468 . 1 1 140 140 ILE HD13 H 1 0.9800 0.2 . . . . . . . . . . 4679 1 1469 . 1 1 140 140 ILE C C 13 175.4200 0.25 . . . . . . . . . . 4679 1 1470 . 1 1 141 141 TYR N N 15 127.4200 0.25 . . . . . . . . . . 4679 1 1471 . 1 1 141 141 TYR H H 1 9.2100 0.2 . . . . . . . . . . 4679 1 1472 . 1 1 141 141 TYR CA C 13 59.0750 0.25 . . . . . . . . . . 4679 1 1473 . 1 1 141 141 TYR HA H 1 4.9150 0.2 . . . . . . . . . . 4679 1 1474 . 1 1 141 141 TYR CB C 13 38.7500 0.25 . . . . . . . . . . 4679 1 1475 . 1 1 141 141 TYR HB3 H 1 3.3000 0.2 . . . . . . . . . . 4679 1 1476 . 1 1 141 141 TYR HB2 H 1 2.8300 0.2 . . . . . . . . . . 4679 1 1477 . 1 1 141 141 TYR CD1 C 13 133.9000 0.25 . . . . . . . . . . 4679 1 1478 . 1 1 141 141 TYR HD1 H 1 7.1300 0.2 . . . . . . . . . . 4679 1 1479 . 1 1 141 141 TYR CE1 C 13 118.1000 0.25 . . . . . . . . . . 4679 1 1480 . 1 1 141 141 TYR HE1 H 1 7.0400 0.2 . . . . . . . . . . 4679 1 1481 . 1 1 141 141 TYR C C 13 174.4800 0.25 . . . . . . . . . . 4679 1 1482 . 1 1 142 142 THR N N 15 126.2100 0.25 . . . . . . . . . . 4679 1 1483 . 1 1 142 142 THR H H 1 8.8100 0.2 . . . . . . . . . . 4679 1 1484 . 1 1 142 142 THR CA C 13 61.2850 0.25 . . . . . . . . . . 4679 1 1485 . 1 1 142 142 THR HA H 1 4.2650 0.2 . . . . . . . . . . 4679 1 1486 . 1 1 142 142 THR CB C 13 70.8000 0.25 . . . . . . . . . . 4679 1 1487 . 1 1 142 142 THR HB H 1 4.0300 0.2 . . . . . . . . . . 4679 1 1488 . 1 1 142 142 THR CG2 C 13 21.2000 0.25 . . . . . . . . . . 4679 1 1489 . 1 1 142 142 THR HG21 H 1 1.1900 0.2 . . . . . . . . . . 4679 1 1490 . 1 1 142 142 THR HG22 H 1 1.1900 0.2 . . . . . . . . . . 4679 1 1491 . 1 1 142 142 THR HG23 H 1 1.1900 0.2 . . . . . . . . . . 4679 1 1492 . 1 1 142 142 THR C C 13 172.1400 0.25 . . . . . . . . . . 4679 1 1493 . 1 1 143 143 TYR N N 15 126.0100 0.25 . . . . . . . . . . 4679 1 1494 . 1 1 143 143 TYR H H 1 8.5100 0.2 . . . . . . . . . . 4679 1 1495 . 1 1 143 143 TYR CA C 13 58.7300 0.25 . . . . . . . . . . 4679 1 1496 . 1 1 143 143 TYR HA H 1 4.3100 0.2 . . . . . . . . . . 4679 1 1497 . 1 1 143 143 TYR CB C 13 39.3700 0.25 . . . . . . . . . . 4679 1 1498 . 1 1 143 143 TYR HB3 H 1 2.9400 0.2 . . . . . . . . . . 4679 1 1499 . 1 1 143 143 TYR CD1 C 13 133.0000 0.25 . . . . . . . . . . 4679 1 1500 . 1 1 143 143 TYR HD1 H 1 7.1800 0.2 . . . . . . . . . . 4679 1 1501 . 1 1 143 143 TYR CE1 C 13 118.2000 0.25 . . . . . . . . . . 4679 1 1502 . 1 1 143 143 TYR HE1 H 1 6.8300 0.2 . . . . . . . . . . 4679 1 1503 . 1 1 143 143 TYR C C 13 175.3200 0.25 . . . . . . . . . . 4679 1 1504 . 1 1 144 144 THR CA C 13 61.3000 0.25 . . . . . . . . . . 4679 1 1505 . 1 1 144 144 THR HA H 1 4.2400 0.2 . . . . . . . . . . 4679 1 1506 . 1 1 144 144 THR CB C 13 69.7300 0.25 . . . . . . . . . . 4679 1 1507 . 1 1 144 144 THR HB H 1 4.2100 0.2 . . . . . . . . . . 4679 1 1508 . 1 1 144 144 THR CG2 C 13 21.1000 0.25 . . . . . . . . . . 4679 1 1509 . 1 1 144 144 THR HG21 H 1 1.2400 0.2 . . . . . . . . . . 4679 1 1510 . 1 1 144 144 THR HG22 H 1 1.2400 0.2 . . . . . . . . . . 4679 1 1511 . 1 1 144 144 THR HG23 H 1 1.2400 0.2 . . . . . . . . . . 4679 1 1512 . 1 1 144 144 THR C C 13 174.3300 0.25 . . . . . . . . . . 4679 1 1513 . 1 1 145 145 GLY N N 15 110.1700 0.25 . . . . . . . . . . 4679 1 1514 . 1 1 145 145 GLY H H 1 7.2400 0.2 . . . . . . . . . . 4679 1 1515 . 1 1 145 145 GLY CA C 13 45.7850 0.25 . . . . . . . . . . 4679 1 1516 . 1 1 145 145 GLY HA3 H 1 3.9200 0.2 . . . . . . . . . . 4679 1 1517 . 1 1 145 145 GLY HA2 H 1 3.7700 0.2 . . . . . . . . . . 4679 1 1518 . 1 1 145 145 GLY C C 13 174.2100 0.25 . . . . . . . . . . 4679 1 1519 . 1 1 146 146 LYS N N 15 120.0900 0.25 . . . . . . . . . . 4679 1 1520 . 1 1 146 146 LYS H H 1 7.7000 0.2 . . . . . . . . . . 4679 1 1521 . 1 1 146 146 LYS CA C 13 56.4900 0.25 . . . . . . . . . . 4679 1 1522 . 1 1 146 146 LYS HA H 1 4.3200 0.2 . . . . . . . . . . 4679 1 1523 . 1 1 146 146 LYS CB C 13 33.0000 0.25 . . . . . . . . . . 4679 1 1524 . 1 1 146 146 LYS HB3 H 1 1.9100 0.2 . . . . . . . . . . 4679 1 1525 . 1 1 146 146 LYS HB2 H 1 1.7600 0.2 . . . . . . . . . . 4679 1 1526 . 1 1 146 146 LYS CG C 13 24.8000 0.25 . . . . . . . . . . 4679 1 1527 . 1 1 146 146 LYS HG3 H 1 1.4600 0.2 . . . . . . . . . . 4679 1 1528 . 1 1 146 146 LYS CD C 13 29.0000 0.25 . . . . . . . . . . 4679 1 1529 . 1 1 146 146 LYS HD3 H 1 1.7400 0.2 . . . . . . . . . . 4679 1 1530 . 1 1 146 146 LYS CE C 13 41.9000 0.25 . . . . . . . . . . 4679 1 1531 . 1 1 146 146 LYS HE3 H 1 3.0500 0.2 . . . . . . . . . . 4679 1 1532 . 1 1 146 146 LYS C C 13 176.8000 0.25 . . . . . . . . . . 4679 1 1533 . 1 1 149 149 PHE CA C 13 59.2600 0.25 . . . . . . . . . . 4679 1 1534 . 1 1 149 149 PHE HA H 1 4.3100 0.2 . . . . . . . . . . 4679 1 1535 . 1 1 149 149 PHE CB C 13 40.2600 0.25 . . . . . . . . . . 4679 1 1536 . 1 1 149 149 PHE HB3 H 1 3.1600 0.2 . . . . . . . . . . 4679 1 1537 . 1 1 149 149 PHE HB2 H 1 2.9400 0.2 . . . . . . . . . . 4679 1 1538 . 1 1 149 149 PHE CD1 C 13 132.0000 0.25 . . . . . . . . . . 4679 1 1539 . 1 1 149 149 PHE HD1 H 1 7.2500 0.2 . . . . . . . . . . 4679 1 1540 . 1 1 149 149 PHE CE1 C 13 131.0000 0.25 . . . . . . . . . . 4679 1 1541 . 1 1 149 149 PHE HE1 H 1 7.2200 0.2 . . . . . . . . . . 4679 1 1542 . 1 1 149 149 PHE C C 13 174.0400 0.25 . . . . . . . . . . 4679 1 1543 . 1 1 150 150 MET N N 15 126.8800 0.25 . . . . . . . . . . 4679 1 1544 . 1 1 150 150 MET H H 1 7.2500 0.2 . . . . . . . . . . 4679 1 1545 . 1 1 150 150 MET CA C 13 53.4400 0.25 . . . . . . . . . . 4679 1 1546 . 1 1 150 150 MET HA H 1 4.3700 0.2 . . . . . . . . . . 4679 1 1547 . 1 1 150 150 MET CB C 13 34.6700 0.25 . . . . . . . . . . 4679 1 1548 . 1 1 150 150 MET HB3 H 1 1.8500 0.2 . . . . . . . . . . 4679 1 1549 . 1 1 150 150 MET HB2 H 1 1.6900 0.2 . . . . . . . . . . 4679 1 1550 . 1 1 150 150 MET CG C 13 31.5000 0.25 . . . . . . . . . . 4679 1 1551 . 1 1 150 150 MET HG3 H 1 2.3700 0.2 . . . . . . . . . . 4679 1 1552 . 1 1 150 150 MET C C 13 173.8000 0.25 . . . . . . . . . . 4679 1 1553 . 1 1 151 151 LEU N N 15 127.2200 0.25 . . . . . . . . . . 4679 1 1554 . 1 1 151 151 LEU H H 1 8.4000 0.2 . . . . . . . . . . 4679 1 1555 . 1 1 151 151 LEU CA C 13 53.3200 0.25 . . . . . . . . . . 4679 1 1556 . 1 1 151 151 LEU HA H 1 4.1400 0.2 . . . . . . . . . . 4679 1 1557 . 1 1 151 151 LEU CB C 13 42.9400 0.25 . . . . . . . . . . 4679 1 1558 . 1 1 151 151 LEU HB3 H 1 1.6600 0.2 . . . . . . . . . . 4679 1 1559 . 1 1 151 151 LEU HB2 H 1 1.3400 0.2 . . . . . . . . . . 4679 1 1560 . 1 1 151 151 LEU CG C 13 25.0000 0.25 . . . . . . . . . . 4679 1 1561 . 1 1 151 151 LEU HG H 1 0.4200 0.2 . . . . . . . . . . 4679 1 1562 . 1 1 151 151 LEU CD1 C 13 25.8000 0.25 . . . . . . . . . . 4679 1 1563 . 1 1 151 151 LEU HD11 H 1 0.8200 0.2 . . . . . . . . . . 4679 1 1564 . 1 1 151 151 LEU HD12 H 1 0.8200 0.2 . . . . . . . . . . 4679 1 1565 . 1 1 151 151 LEU HD13 H 1 0.8200 0.2 . . . . . . . . . . 4679 1 1566 . 1 1 151 151 LEU CD2 C 13 25.8000 0.25 . . . . . . . . . . 4679 1 1567 . 1 1 151 151 LEU HD21 H 1 0.4800 0.2 . . . . . . . . . . 4679 1 1568 . 1 1 151 151 LEU HD22 H 1 0.4800 0.2 . . . . . . . . . . 4679 1 1569 . 1 1 151 151 LEU HD23 H 1 0.4800 0.2 . . . . . . . . . . 4679 1 1570 . 1 1 151 151 LEU C C 13 174.2200 0.25 . . . . . . . . . . 4679 1 1571 . 1 1 152 152 PRO CA C 13 62.8900 0.25 . . . . . . . . . . 4679 1 1572 . 1 1 152 152 PRO HA H 1 4.3600 0.2 . . . . . . . . . . 4679 1 1573 . 1 1 152 152 PRO CB C 13 33.1600 0.25 . . . . . . . . . . 4679 1 1574 . 1 1 152 152 PRO HB3 H 1 2.3200 0.2 . . . . . . . . . . 4679 1 1575 . 1 1 152 152 PRO HB2 H 1 1.9300 0.2 . . . . . . . . . . 4679 1 1576 . 1 1 152 152 PRO CG C 13 28.7000 0.25 . . . . . . . . . . 4679 1 1577 . 1 1 152 152 PRO CD C 13 51.0000 0.25 . . . . . . . . . . 4679 1 1578 . 1 1 152 152 PRO C C 13 176.2000 0.25 . . . . . . . . . . 4679 1 1579 . 1 1 153 153 ASP N N 15 120.6800 0.25 . . . . . . . . . . 4679 1 1580 . 1 1 153 153 ASP H H 1 8.4000 0.2 . . . . . . . . . . 4679 1 1581 . 1 1 153 153 ASP CA C 13 57.9500 0.25 . . . . . . . . . . 4679 1 1582 . 1 1 153 153 ASP HA H 1 4.3300 0.2 . . . . . . . . . . 4679 1 1583 . 1 1 153 153 ASP CB C 13 41.2400 0.25 . . . . . . . . . . 4679 1 1584 . 1 1 153 153 ASP HB3 H 1 2.6900 0.2 . . . . . . . . . . 4679 1 1585 . 1 1 153 153 ASP C C 13 178.0200 0.25 . . . . . . . . . . 4679 1 1586 . 1 1 154 154 ASP N N 15 116.7900 0.25 . . . . . . . . . . 4679 1 1587 . 1 1 154 154 ASP H H 1 8.9000 0.2 . . . . . . . . . . 4679 1 1588 . 1 1 154 154 ASP CA C 13 58.8150 0.25 . . . . . . . . . . 4679 1 1589 . 1 1 154 154 ASP HA H 1 4.4300 0.2 . . . . . . . . . . 4679 1 1590 . 1 1 154 154 ASP CB C 13 43.8300 0.25 . . . . . . . . . . 4679 1 1591 . 1 1 154 154 ASP HB3 H 1 3.0400 0.2 . . . . . . . . . . 4679 1 1592 . 1 1 154 154 ASP HB2 H 1 2.3700 0.2 . . . . . . . . . . 4679 1 1593 . 1 1 154 154 ASP C C 13 177.3100 0.25 . . . . . . . . . . 4679 1 1594 . 1 1 155 155 ASP N N 15 114.5400 0.25 . . . . . . . . . . 4679 1 1595 . 1 1 155 155 ASP H H 1 7.1500 0.2 . . . . . . . . . . 4679 1 1596 . 1 1 155 155 ASP CA C 13 56.5250 0.25 . . . . . . . . . . 4679 1 1597 . 1 1 155 155 ASP HA H 1 4.8100 0.2 . . . . . . . . . . 4679 1 1598 . 1 1 155 155 ASP CB C 13 43.6400 0.25 . . . . . . . . . . 4679 1 1599 . 1 1 155 155 ASP HB3 H 1 2.7900 0.2 . . . . . . . . . . 4679 1 1600 . 1 1 155 155 ASP HB2 H 1 2.9200 0.2 . . . . . . . . . . 4679 1 1601 . 1 1 155 155 ASP C C 13 178.6000 0.25 . . . . . . . . . . 4679 1 1602 . 1 1 156 156 VAL N N 15 119.3500 0.25 . . . . . . . . . . 4679 1 1603 . 1 1 156 156 VAL H H 1 7.9500 0.2 . . . . . . . . . . 4679 1 1604 . 1 1 156 156 VAL CA C 13 66.9550 0.25 . . . . . . . . . . 4679 1 1605 . 1 1 156 156 VAL HA H 1 3.5750 0.2 . . . . . . . . . . 4679 1 1606 . 1 1 156 156 VAL CB C 13 31.7800 0.25 . . . . . . . . . . 4679 1 1607 . 1 1 156 156 VAL HB H 1 2.3000 0.2 . . . . . . . . . . 4679 1 1608 . 1 1 156 156 VAL CG1 C 13 23.3000 0.25 . . . . . . . . . . 4679 1 1609 . 1 1 156 156 VAL HG11 H 1 1.1000 0.2 . . . . . . . . . . 4679 1 1610 . 1 1 156 156 VAL HG12 H 1 1.1000 0.2 . . . . . . . . . . 4679 1 1611 . 1 1 156 156 VAL HG13 H 1 1.1000 0.2 . . . . . . . . . . 4679 1 1612 . 1 1 156 156 VAL CG2 C 13 21.3000 0.25 . . . . . . . . . . 4679 1 1613 . 1 1 156 156 VAL HG21 H 1 0.9500 0.2 . . . . . . . . . . 4679 1 1614 . 1 1 156 156 VAL HG22 H 1 0.9500 0.2 . . . . . . . . . . 4679 1 1615 . 1 1 156 156 VAL HG23 H 1 0.9500 0.2 . . . . . . . . . . 4679 1 1616 . 1 1 156 156 VAL C C 13 178.1000 0.25 . . . . . . . . . . 4679 1 1617 . 1 1 157 157 GLN N N 15 117.0800 0.25 . . . . . . . . . . 4679 1 1618 . 1 1 157 157 GLN H H 1 8.7200 0.2 . . . . . . . . . . 4679 1 1619 . 1 1 157 157 GLN CA C 13 58.6150 0.25 . . . . . . . . . . 4679 1 1620 . 1 1 157 157 GLN HA H 1 3.9050 0.2 . . . . . . . . . . 4679 1 1621 . 1 1 157 157 GLN CB C 13 28.1200 0.25 . . . . . . . . . . 4679 1 1622 . 1 1 157 157 GLN HB3 H 1 2.2000 0.2 . . . . . . . . . . 4679 1 1623 . 1 1 157 157 GLN CG C 13 34.3000 0.25 . . . . . . . . . . 4679 1 1624 . 1 1 157 157 GLN HG3 H 1 2.7000 0.2 . . . . . . . . . . 4679 1 1625 . 1 1 157 157 GLN HG2 H 1 2.5200 0.2 . . . . . . . . . . 4679 1 1626 . 1 1 157 157 GLN C C 13 179.8700 0.25 . . . . . . . . . . 4679 1 1627 . 1 1 158 158 GLY N N 15 108.5400 0.25 . . . . . . . . . . 4679 1 1628 . 1 1 158 158 GLY H H 1 8.2800 0.2 . . . . . . . . . . 4679 1 1629 . 1 1 158 158 GLY CA C 13 46.6500 0.25 . . . . . . . . . . 4679 1 1630 . 1 1 158 158 GLY HA3 H 1 2.9200 0.2 . . . . . . . . . . 4679 1 1631 . 1 1 158 158 GLY HA2 H 1 1.9300 0.2 . . . . . . . . . . 4679 1 1632 . 1 1 158 158 GLY C C 13 176.3500 0.25 . . . . . . . . . . 4679 1 1633 . 1 1 159 159 ILE N N 15 125.3200 0.25 . . . . . . . . . . 4679 1 1634 . 1 1 159 159 ILE H H 1 9.0200 0.2 . . . . . . . . . . 4679 1 1635 . 1 1 159 159 ILE CA C 13 61.1850 0.25 . . . . . . . . . . 4679 1 1636 . 1 1 159 159 ILE HA H 1 4.4150 0.2 . . . . . . . . . . 4679 1 1637 . 1 1 159 159 ILE CB C 13 38.7000 0.25 . . . . . . . . . . 4679 1 1638 . 1 1 159 159 ILE HB H 1 2.3500 0.2 . . . . . . . . . . 4679 1 1639 . 1 1 159 159 ILE CG2 C 13 21.1000 0.25 . . . . . . . . . . 4679 1 1640 . 1 1 159 159 ILE HG21 H 1 1.6300 0.2 . . . . . . . . . . 4679 1 1641 . 1 1 159 159 ILE HG22 H 1 1.6300 0.2 . . . . . . . . . . 4679 1 1642 . 1 1 159 159 ILE HG23 H 1 1.6300 0.2 . . . . . . . . . . 4679 1 1643 . 1 1 159 159 ILE CG1 C 13 30.6000 0.25 . . . . . . . . . . 4679 1 1644 . 1 1 159 159 ILE HG13 H 1 2.0700 0.2 . . . . . . . . . . 4679 1 1645 . 1 1 159 159 ILE HG12 H 1 1.8300 0.2 . . . . . . . . . . 4679 1 1646 . 1 1 159 159 ILE CD1 C 13 15.4000 0.25 . . . . . . . . . . 4679 1 1647 . 1 1 159 159 ILE HD11 H 1 1.0400 0.2 . . . . . . . . . . 4679 1 1648 . 1 1 159 159 ILE HD12 H 1 1.0400 0.2 . . . . . . . . . . 4679 1 1649 . 1 1 159 159 ILE HD13 H 1 1.0400 0.2 . . . . . . . . . . 4679 1 1650 . 1 1 159 159 ILE C C 13 178.4500 0.25 . . . . . . . . . . 4679 1 1651 . 1 1 160 160 GLN N N 15 122.3600 0.25 . . . . . . . . . . 4679 1 1652 . 1 1 160 160 GLN H H 1 8.5700 0.2 . . . . . . . . . . 4679 1 1653 . 1 1 160 160 GLN CA C 13 58.4000 0.25 . . . . . . . . . . 4679 1 1654 . 1 1 160 160 GLN HA H 1 4.2300 0.2 . . . . . . . . . . 4679 1 1655 . 1 1 160 160 GLN CB C 13 26.8600 0.25 . . . . . . . . . . 4679 1 1656 . 1 1 160 160 GLN HB3 H 1 1.7800 0.2 . . . . . . . . . . 4679 1 1657 . 1 1 160 160 GLN HB2 H 1 2.1800 0.2 . . . . . . . . . . 4679 1 1658 . 1 1 160 160 GLN CG C 13 34.6000 0.25 . . . . . . . . . . 4679 1 1659 . 1 1 160 160 GLN C C 13 179.4300 0.25 . . . . . . . . . . 4679 1 1660 . 1 1 161 161 SER N N 15 119.6500 0.25 . . . . . . . . . . 4679 1 1661 . 1 1 161 161 SER H H 1 7.9500 0.2 . . . . . . . . . . 4679 1 1662 . 1 1 161 161 SER CA C 13 61.7650 0.25 . . . . . . . . . . 4679 1 1663 . 1 1 161 161 SER HA H 1 4.2700 0.2 . . . . . . . . . . 4679 1 1664 . 1 1 161 161 SER CB C 13 61.1000 0.25 . . . . . . . . . . 4679 1 1665 . 1 1 161 161 SER HB2 H 1 4.0100 0.2 . . . . . . . . . . 4679 1 1666 . 1 1 161 161 SER HB3 H 1 4.0100 0.2 . . . . . . . . . . 4679 1 1667 . 1 1 161 161 SER C C 13 175.0200 0.25 . . . . . . . . . . 4679 1 1668 . 1 1 162 162 LEU N N 15 120.8600 0.25 . . . . . . . . . . 4679 1 1669 . 1 1 162 162 LEU H H 1 6.7800 0.2 . . . . . . . . . . 4679 1 1670 . 1 1 162 162 LEU CA C 13 56.4850 0.25 . . . . . . . . . . 4679 1 1671 . 1 1 162 162 LEU HA H 1 4.2050 0.2 . . . . . . . . . . 4679 1 1672 . 1 1 162 162 LEU CB C 13 44.6100 0.25 . . . . . . . . . . 4679 1 1673 . 1 1 162 162 LEU HB3 H 1 1.8400 0.2 . . . . . . . . . . 4679 1 1674 . 1 1 162 162 LEU HB2 H 1 0.3900 0.2 . . . . . . . . . . 4679 1 1675 . 1 1 162 162 LEU CG C 13 25.3000 0.25 . . . . . . . . . . 4679 1 1676 . 1 1 162 162 LEU HG H 1 1.6000 0.2 . . . . . . . . . . 4679 1 1677 . 1 1 162 162 LEU CD1 C 13 23.2000 0.25 . . . . . . . . . . 4679 1 1678 . 1 1 162 162 LEU HD11 H 1 0.8000 0.2 . . . . . . . . . . 4679 1 1679 . 1 1 162 162 LEU HD12 H 1 0.8000 0.2 . . . . . . . . . . 4679 1 1680 . 1 1 162 162 LEU HD13 H 1 0.8000 0.2 . . . . . . . . . . 4679 1 1681 . 1 1 162 162 LEU CD2 C 13 25.9000 0.25 . . . . . . . . . . 4679 1 1682 . 1 1 162 162 LEU HD21 H 1 1.0000 0.2 . . . . . . . . . . 4679 1 1683 . 1 1 162 162 LEU HD22 H 1 1.0000 0.2 . . . . . . . . . . 4679 1 1684 . 1 1 162 162 LEU HD23 H 1 1.0000 0.2 . . . . . . . . . . 4679 1 1685 . 1 1 162 162 LEU C C 13 177.6800 0.25 . . . . . . . . . . 4679 1 1686 . 1 1 163 163 TYR N N 15 113.9700 0.25 . . . . . . . . . . 4679 1 1687 . 1 1 163 163 TYR H H 1 7.6500 0.2 . . . . . . . . . . 4679 1 1688 . 1 1 163 163 TYR CA C 13 58.8800 0.25 . . . . . . . . . . 4679 1 1689 . 1 1 163 163 TYR HA H 1 4.7900 0.2 . . . . . . . . . . 4679 1 1690 . 1 1 163 163 TYR CB C 13 41.1800 0.25 . . . . . . . . . . 4679 1 1691 . 1 1 163 163 TYR HB3 H 1 3.4900 0.2 . . . . . . . . . . 4679 1 1692 . 1 1 163 163 TYR HB2 H 1 2.7600 0.2 . . . . . . . . . . 4679 1 1693 . 1 1 163 163 TYR CD1 C 13 134.2000 0.25 . . . . . . . . . . 4679 1 1694 . 1 1 163 163 TYR HD1 H 1 7.3900 0.2 . . . . . . . . . . 4679 1 1695 . 1 1 163 163 TYR CE1 C 13 117.9000 0.25 . . . . . . . . . . 4679 1 1696 . 1 1 163 163 TYR HE1 H 1 7.4200 0.2 . . . . . . . . . . 4679 1 1697 . 1 1 163 163 TYR C C 13 175.7700 0.25 . . . . . . . . . . 4679 1 1698 . 1 1 164 164 GLY N N 15 109.5400 0.25 . . . . . . . . . . 4679 1 1699 . 1 1 164 164 GLY H H 1 8.3500 0.2 . . . . . . . . . . 4679 1 1700 . 1 1 164 164 GLY CA C 13 44.4800 0.25 . . . . . . . . . . 4679 1 1701 . 1 1 164 164 GLY HA3 H 1 4.3400 0.2 . . . . . . . . . . 4679 1 1702 . 1 1 164 164 GLY HA2 H 1 4.0800 0.2 . . . . . . . . . . 4679 1 1703 . 1 1 164 164 GLY C C 13 180.3400 0.25 . . . . . . . . . . 4679 1 stop_ save_