data_4060 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4060 _Entry.Title ; Multinuclear Backbone NMR Resonance Assignments and the Secondary Structure of Escherichia coli Thioesterase/Protease I - A Member of a New Subclass of Lipolytic Enzymes ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1997-09-20 _Entry.Accession_date 1997-12-31 _Entry.Last_release_date . _Entry.Original_release_date . _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 ; E. coli thioesterase/protease I, a member of the new subclass of lipolytic enzymes, is a 183 amino acid protein of molecular weight 20.5 kDa. In this study, near complete resonance assignments of the backbone 1H, 13C and 15N nuclei have been obtained by analyzing a set of heteronuclear multi-dimensional NMR spectra. ; _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 Ta-Hsien Lin . . . 4060 2 Chinpan Chen . . . 4060 3 Rong-Fong Huang . . . 4060 4 Ya-Lin Lee . . . 4060 5 Jei-Fu Shaw . . . 4060 6 Tai-huang Huang . . . 4060 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4060 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 506 4060 '15N chemical shifts' 161 4060 '1H chemical shifts' 579 4060 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 1998-02-06 . original author 'Original release.' 4060 1 . . 2002-07-17 . update BMRB 'Modify the saveframe name.' 4060 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4060 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Multinuclear Backbone NMR Resonance Assignments and the Secondary Structure of Escherichia coli Thioesterase/Protease I - A Member of a New Subclass of Lipolytic Enzymes ; _Citation.Status 'in press' _Citation.Type . _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of Biomolecular NMR' _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Ta-Hsien Lin . . . 4060 1 2 Chinpan Chen . . . 4060 1 3 Rong-Fong Huang . . . 4060 1 4 Ya-Lin Lee . . . 4060 1 5 Jei-Fu Shaw . . . 4060 1 6 Tai-huang Huang . . . 4060 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Chemical Shift Indices' 4060 1 'Heteronuclear triple resonance NMR' 4060 1 Lipase 4060 1 'Lypolytic enzyme' 4060 1 'Resonance Assignment' 4060 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_thioesterase_protease_I _Assembly.Sf_category assembly _Assembly.Sf_framecode system_thioesterase_protease_I _Assembly.Entry_ID 4060 _Assembly.ID 1 _Assembly.Name thioesterase/protease_I _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 thioesterase/protease_I 1 $thioesterase_protease_I . . . native . . . . . 4060 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID thioesterase/protease_I abbreviation 4060 1 thioesterase/protease_I system 4060 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'lipolytic enzyme' 4060 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_thioesterase_protease_I _Entity.Sf_category entity _Entity.Sf_framecode thioesterase_protease_I _Entity.Entry_ID 4060 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name thioesterase/protease_I _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 ; MADTLLILGDSLSAGYRMSA SAAWPALLNDKWQSKTSVVN ASISGDTSQQGLARLPALLK QHQPRWVLVELGGNDGLRGF QPQQTEQTLRQILQDVKAAN AEPLLMQIRLPANYGRRYNE AFSAIYPKLAKEFDVPLLPF FMEEVYLKPQWMQDDGIHPN RDAQPFIADWMAKQLQPLVN HDSHHHHHH ; _Entity.Polymer_seq_one_letter_code ; MADTLLILGDSLSAGYRMSA SAAWPALLNDKWQSKTSVVN ASISGDTSQQGLARLPALLK QHQPRWVLVELGGNDGLRGF QPQQTEQTLRQILQDVKAAN AEPLLMQIRLPANYGRRYNE AFSAIYPKLAKEFDVPLLPF FMEEVYLKPQWMQDDGIHPN RDAQPFIADWMAKQLQPLVN HDSHHHHHH ; _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 189 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 21000 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1IVN . "E.Coli Thioesterase IPROTEASE ILYSOPHOSPHOLIASE L1" . . . . . 100.53 190 98.95 98.95 1.42e-132 . . . . 4060 1 2 no PDB 1J00 . "E. Coli Thioesterase I/protease I/lysophospholipase L1 In Complexed With Diethyl Phosphono Moiety" . . . . . 100.53 190 98.42 98.42 6.77e-132 . . . . 4060 1 3 no PDB 1JRL . "Crystal Structure Of E. Coli Lysophospholiase L1ACYL-Coa Thioesterase IPROTEASE I L109P MUTANT" . . . . . 100.53 190 98.42 98.42 2.16e-131 . . . . 4060 1 4 no PDB 1U8U . "E. Coli Thioesterase IPROTEASE ILYSOPHOSPHOLIASE L1 IN COMPLEXED With Octanoic Acid" . . . . . 100.53 190 98.95 98.95 1.42e-132 . . . . 4060 1 5 no PDB 1V2G . "The L109p Mutant Of E. Coli Thioesterase IPROTEASE ILYSOPHOSPHOLIPASE L1 (TAP) IN COMPLEXED WITH OCTANOIC Acid" . . . . . 100.53 190 98.42 98.42 2.16e-131 . . . . 4060 1 6 no DBJ BAA02475 . "protease I [Escherichia coli]" . . . . . 96.30 208 100.00 100.00 3.12e-128 . . . . 4060 1 7 no DBJ BAB33980 . "acyl-CoA thioesterase I [Escherichia coli O157:H7 str. Sakai]" . . . . . 96.30 208 99.45 99.45 2.28e-127 . . . . 4060 1 8 no DBJ BAE76273 . "multifunctional acyl-CoA thioesterase I, protease I, and lysophospholipase L1 [Escherichia coli str. K12 substr. W3110]" . . . . . 96.30 208 100.00 100.00 3.12e-128 . . . . 4060 1 9 no DBJ BAG76043 . "acyl-CoA thioesterase I [Escherichia coli SE11]" . . . . . 96.30 207 100.00 100.00 3.18e-128 . . . . 4060 1 10 no DBJ BAI23868 . "multifunctional acyl-CoA thioesterase I and protease I and lysophospholipase L1 [Escherichia coli O26:H11 str. 11368]" . . . . . 96.30 208 100.00 100.00 3.12e-128 . . . . 4060 1 11 no EMBL CAP75030 . "acyl-CoA thioesterase I [Escherichia coli LF82]" . . . . . 96.30 208 99.45 99.45 1.32e-127 . . . . 4060 1 12 no EMBL CAQ30967 . "multifunctional acyl-CoA thioesterase I and protease I and lysophospholipase L1 [Escherichia coli BL21(DE3)]" . . . . . 96.30 208 100.00 100.00 3.12e-128 . . . . 4060 1 13 no EMBL CAQ88099 . "multifunctional acyl-CoA thioesterase I and protease I and lysophospholipase L1 [Escherichia fergusonii ATCC 35469]" . . . . . 96.30 208 100.00 100.00 3.12e-128 . . . . 4060 1 14 no EMBL CAQ97369 . "multifunctional acyl-CoA thioesterase I and protease I and lysophospholipase L1 [Escherichia coli IAI1]" . . . . . 96.30 208 100.00 100.00 3.12e-128 . . . . 4060 1 15 no EMBL CAR01845 . "multifunctional acyl-CoA thioesterase I and protease I and lysophospholipase L1 [Escherichia coli S88]" . . . . . 96.30 208 100.00 100.00 3.12e-128 . . . . 4060 1 16 no GB AAA24664 . "acyl-coA thioesterase I [Escherichia coli str. K-12 substr. W3110]" . . . . . 96.30 208 100.00 100.00 3.12e-128 . . . . 4060 1 17 no GB AAB40248 . "acyl-coA thioesterase I precursor [Escherichia coli]" . . . . . 96.30 218 100.00 100.00 3.12e-128 . . . . 4060 1 18 no GB AAC73596 . "acyl-CoA thioesterase 1 and protease I and lysophospholipase L1 [Escherichia coli str. K-12 substr. MG1655]" . . . . . 96.30 208 100.00 100.00 3.12e-128 . . . . 4060 1 19 no GB AAG54851 . "acyl-CoA thioesterase I; also functions as protease I [Escherichia coli O157:H7 str. EDL933]" . . . . . 96.30 208 99.45 99.45 2.28e-127 . . . . 4060 1 20 no GB AAN79092 . "Acyl-CoA thioesterase I precursor [Escherichia coli CFT073]" . . . . . 96.30 218 100.00 100.00 3.12e-128 . . . . 4060 1 21 no REF NP_308584 . "multifunctional acyl-CoA thioesterase I/protease I/lysophospholipase L1 [Escherichia coli O157:H7 str. Sakai]" . . . . . 96.30 208 99.45 99.45 2.28e-127 . . . . 4060 1 22 no REF NP_415027 . "acyl-CoA thioesterase 1 and protease I and lysophospholipase L1 [Escherichia coli str. K-12 substr. MG1655]" . . . . . 96.30 208 100.00 100.00 3.12e-128 . . . . 4060 1 23 no REF WP_001295836 . "MULTISPECIES: arylesterase [Bacteria]" . . . . . 96.30 207 100.00 100.00 3.18e-128 . . . . 4060 1 24 no REF WP_001297298 . "arylesterase [Escherichia coli]" . . . . . 96.30 208 100.00 100.00 3.12e-128 . . . . 4060 1 25 no REF WP_001301605 . "arylesterase [Escherichia coli]" . . . . . 96.30 207 99.45 99.45 3.02e-127 . . . . 4060 1 26 no SP P0ADA1 . "RecName: Full=Acyl-CoA thioesterase I; AltName: Full=Lecithinase B; AltName: Full=Lysophospholipase L1; AltName: Full=Protease " . . . . . 96.30 208 100.00 100.00 3.12e-128 . . . . 4060 1 27 no SP P0ADA2 . "RecName: Full=Acyl-CoA thioesterase I; AltName: Full=Lecithinase B; AltName: Full=Lysophospholipase L1; AltName: Full=Protease " . . . . . 96.30 208 100.00 100.00 3.12e-128 . . . . 4060 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'lipolytic enzyme' 4060 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID thioesterase/protease_I abbreviation 4060 1 thioesterase/protease_I common 4060 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 4060 1 2 . ALA . 4060 1 3 . ASP . 4060 1 4 . THR . 4060 1 5 . LEU . 4060 1 6 . LEU . 4060 1 7 . ILE . 4060 1 8 . LEU . 4060 1 9 . GLY . 4060 1 10 . ASP . 4060 1 11 . SER . 4060 1 12 . LEU . 4060 1 13 . SER . 4060 1 14 . ALA . 4060 1 15 . GLY . 4060 1 16 . TYR . 4060 1 17 . ARG . 4060 1 18 . MET . 4060 1 19 . SER . 4060 1 20 . ALA . 4060 1 21 . SER . 4060 1 22 . ALA . 4060 1 23 . ALA . 4060 1 24 . TRP . 4060 1 25 . PRO . 4060 1 26 . ALA . 4060 1 27 . LEU . 4060 1 28 . LEU . 4060 1 29 . ASN . 4060 1 30 . ASP . 4060 1 31 . LYS . 4060 1 32 . TRP . 4060 1 33 . GLN . 4060 1 34 . SER . 4060 1 35 . LYS . 4060 1 36 . THR . 4060 1 37 . SER . 4060 1 38 . VAL . 4060 1 39 . VAL . 4060 1 40 . ASN . 4060 1 41 . ALA . 4060 1 42 . SER . 4060 1 43 . ILE . 4060 1 44 . SER . 4060 1 45 . GLY . 4060 1 46 . ASP . 4060 1 47 . THR . 4060 1 48 . SER . 4060 1 49 . GLN . 4060 1 50 . GLN . 4060 1 51 . GLY . 4060 1 52 . LEU . 4060 1 53 . ALA . 4060 1 54 . ARG . 4060 1 55 . LEU . 4060 1 56 . PRO . 4060 1 57 . ALA . 4060 1 58 . LEU . 4060 1 59 . LEU . 4060 1 60 . LYS . 4060 1 61 . GLN . 4060 1 62 . HIS . 4060 1 63 . GLN . 4060 1 64 . PRO . 4060 1 65 . ARG . 4060 1 66 . TRP . 4060 1 67 . VAL . 4060 1 68 . LEU . 4060 1 69 . VAL . 4060 1 70 . GLU . 4060 1 71 . LEU . 4060 1 72 . GLY . 4060 1 73 . GLY . 4060 1 74 . ASN . 4060 1 75 . ASP . 4060 1 76 . GLY . 4060 1 77 . LEU . 4060 1 78 . ARG . 4060 1 79 . GLY . 4060 1 80 . PHE . 4060 1 81 . GLN . 4060 1 82 . PRO . 4060 1 83 . GLN . 4060 1 84 . GLN . 4060 1 85 . THR . 4060 1 86 . GLU . 4060 1 87 . GLN . 4060 1 88 . THR . 4060 1 89 . LEU . 4060 1 90 . ARG . 4060 1 91 . GLN . 4060 1 92 . ILE . 4060 1 93 . LEU . 4060 1 94 . GLN . 4060 1 95 . ASP . 4060 1 96 . VAL . 4060 1 97 . LYS . 4060 1 98 . ALA . 4060 1 99 . ALA . 4060 1 100 . ASN . 4060 1 101 . ALA . 4060 1 102 . GLU . 4060 1 103 . PRO . 4060 1 104 . LEU . 4060 1 105 . LEU . 4060 1 106 . MET . 4060 1 107 . GLN . 4060 1 108 . ILE . 4060 1 109 . ARG . 4060 1 110 . LEU . 4060 1 111 . PRO . 4060 1 112 . ALA . 4060 1 113 . ASN . 4060 1 114 . TYR . 4060 1 115 . GLY . 4060 1 116 . ARG . 4060 1 117 . ARG . 4060 1 118 . TYR . 4060 1 119 . ASN . 4060 1 120 . GLU . 4060 1 121 . ALA . 4060 1 122 . PHE . 4060 1 123 . SER . 4060 1 124 . ALA . 4060 1 125 . ILE . 4060 1 126 . TYR . 4060 1 127 . PRO . 4060 1 128 . LYS . 4060 1 129 . LEU . 4060 1 130 . ALA . 4060 1 131 . LYS . 4060 1 132 . GLU . 4060 1 133 . PHE . 4060 1 134 . ASP . 4060 1 135 . VAL . 4060 1 136 . PRO . 4060 1 137 . LEU . 4060 1 138 . LEU . 4060 1 139 . PRO . 4060 1 140 . PHE . 4060 1 141 . PHE . 4060 1 142 . MET . 4060 1 143 . GLU . 4060 1 144 . GLU . 4060 1 145 . VAL . 4060 1 146 . TYR . 4060 1 147 . LEU . 4060 1 148 . LYS . 4060 1 149 . PRO . 4060 1 150 . GLN . 4060 1 151 . TRP . 4060 1 152 . MET . 4060 1 153 . GLN . 4060 1 154 . ASP . 4060 1 155 . ASP . 4060 1 156 . GLY . 4060 1 157 . ILE . 4060 1 158 . HIS . 4060 1 159 . PRO . 4060 1 160 . ASN . 4060 1 161 . ARG . 4060 1 162 . ASP . 4060 1 163 . ALA . 4060 1 164 . GLN . 4060 1 165 . PRO . 4060 1 166 . PHE . 4060 1 167 . ILE . 4060 1 168 . ALA . 4060 1 169 . ASP . 4060 1 170 . TRP . 4060 1 171 . MET . 4060 1 172 . ALA . 4060 1 173 . LYS . 4060 1 174 . GLN . 4060 1 175 . LEU . 4060 1 176 . GLN . 4060 1 177 . PRO . 4060 1 178 . LEU . 4060 1 179 . VAL . 4060 1 180 . ASN . 4060 1 181 . HIS . 4060 1 182 . ASP . 4060 1 183 . SER . 4060 1 184 . HIS . 4060 1 185 . HIS . 4060 1 186 . HIS . 4060 1 187 . HIS . 4060 1 188 . HIS . 4060 1 189 . HIS . 4060 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 4060 1 . ALA 2 2 4060 1 . ASP 3 3 4060 1 . THR 4 4 4060 1 . LEU 5 5 4060 1 . LEU 6 6 4060 1 . ILE 7 7 4060 1 . LEU 8 8 4060 1 . GLY 9 9 4060 1 . ASP 10 10 4060 1 . SER 11 11 4060 1 . LEU 12 12 4060 1 . SER 13 13 4060 1 . ALA 14 14 4060 1 . GLY 15 15 4060 1 . TYR 16 16 4060 1 . ARG 17 17 4060 1 . MET 18 18 4060 1 . SER 19 19 4060 1 . ALA 20 20 4060 1 . SER 21 21 4060 1 . ALA 22 22 4060 1 . ALA 23 23 4060 1 . TRP 24 24 4060 1 . PRO 25 25 4060 1 . ALA 26 26 4060 1 . LEU 27 27 4060 1 . LEU 28 28 4060 1 . ASN 29 29 4060 1 . ASP 30 30 4060 1 . LYS 31 31 4060 1 . TRP 32 32 4060 1 . GLN 33 33 4060 1 . SER 34 34 4060 1 . LYS 35 35 4060 1 . THR 36 36 4060 1 . SER 37 37 4060 1 . VAL 38 38 4060 1 . VAL 39 39 4060 1 . ASN 40 40 4060 1 . ALA 41 41 4060 1 . SER 42 42 4060 1 . ILE 43 43 4060 1 . SER 44 44 4060 1 . GLY 45 45 4060 1 . ASP 46 46 4060 1 . THR 47 47 4060 1 . SER 48 48 4060 1 . GLN 49 49 4060 1 . GLN 50 50 4060 1 . GLY 51 51 4060 1 . LEU 52 52 4060 1 . ALA 53 53 4060 1 . ARG 54 54 4060 1 . LEU 55 55 4060 1 . PRO 56 56 4060 1 . ALA 57 57 4060 1 . LEU 58 58 4060 1 . LEU 59 59 4060 1 . LYS 60 60 4060 1 . GLN 61 61 4060 1 . HIS 62 62 4060 1 . GLN 63 63 4060 1 . PRO 64 64 4060 1 . ARG 65 65 4060 1 . TRP 66 66 4060 1 . VAL 67 67 4060 1 . LEU 68 68 4060 1 . VAL 69 69 4060 1 . GLU 70 70 4060 1 . LEU 71 71 4060 1 . GLY 72 72 4060 1 . GLY 73 73 4060 1 . ASN 74 74 4060 1 . ASP 75 75 4060 1 . GLY 76 76 4060 1 . LEU 77 77 4060 1 . ARG 78 78 4060 1 . GLY 79 79 4060 1 . PHE 80 80 4060 1 . GLN 81 81 4060 1 . PRO 82 82 4060 1 . GLN 83 83 4060 1 . GLN 84 84 4060 1 . THR 85 85 4060 1 . GLU 86 86 4060 1 . GLN 87 87 4060 1 . THR 88 88 4060 1 . LEU 89 89 4060 1 . ARG 90 90 4060 1 . GLN 91 91 4060 1 . ILE 92 92 4060 1 . LEU 93 93 4060 1 . GLN 94 94 4060 1 . ASP 95 95 4060 1 . VAL 96 96 4060 1 . LYS 97 97 4060 1 . ALA 98 98 4060 1 . ALA 99 99 4060 1 . ASN 100 100 4060 1 . ALA 101 101 4060 1 . GLU 102 102 4060 1 . PRO 103 103 4060 1 . LEU 104 104 4060 1 . LEU 105 105 4060 1 . MET 106 106 4060 1 . GLN 107 107 4060 1 . ILE 108 108 4060 1 . ARG 109 109 4060 1 . LEU 110 110 4060 1 . PRO 111 111 4060 1 . ALA 112 112 4060 1 . ASN 113 113 4060 1 . TYR 114 114 4060 1 . GLY 115 115 4060 1 . ARG 116 116 4060 1 . ARG 117 117 4060 1 . TYR 118 118 4060 1 . ASN 119 119 4060 1 . GLU 120 120 4060 1 . ALA 121 121 4060 1 . PHE 122 122 4060 1 . SER 123 123 4060 1 . ALA 124 124 4060 1 . ILE 125 125 4060 1 . TYR 126 126 4060 1 . PRO 127 127 4060 1 . LYS 128 128 4060 1 . LEU 129 129 4060 1 . ALA 130 130 4060 1 . LYS 131 131 4060 1 . GLU 132 132 4060 1 . PHE 133 133 4060 1 . ASP 134 134 4060 1 . VAL 135 135 4060 1 . PRO 136 136 4060 1 . LEU 137 137 4060 1 . LEU 138 138 4060 1 . PRO 139 139 4060 1 . PHE 140 140 4060 1 . PHE 141 141 4060 1 . MET 142 142 4060 1 . GLU 143 143 4060 1 . GLU 144 144 4060 1 . VAL 145 145 4060 1 . TYR 146 146 4060 1 . LEU 147 147 4060 1 . LYS 148 148 4060 1 . PRO 149 149 4060 1 . GLN 150 150 4060 1 . TRP 151 151 4060 1 . MET 152 152 4060 1 . GLN 153 153 4060 1 . ASP 154 154 4060 1 . ASP 155 155 4060 1 . GLY 156 156 4060 1 . ILE 157 157 4060 1 . HIS 158 158 4060 1 . PRO 159 159 4060 1 . ASN 160 160 4060 1 . ARG 161 161 4060 1 . ASP 162 162 4060 1 . ALA 163 163 4060 1 . GLN 164 164 4060 1 . PRO 165 165 4060 1 . PHE 166 166 4060 1 . ILE 167 167 4060 1 . ALA 168 168 4060 1 . ASP 169 169 4060 1 . TRP 170 170 4060 1 . MET 171 171 4060 1 . ALA 172 172 4060 1 . LYS 173 173 4060 1 . GLN 174 174 4060 1 . LEU 175 175 4060 1 . GLN 176 176 4060 1 . PRO 177 177 4060 1 . LEU 178 178 4060 1 . VAL 179 179 4060 1 . ASN 180 180 4060 1 . HIS 181 181 4060 1 . ASP 182 182 4060 1 . SER 183 183 4060 1 . HIS 184 184 4060 1 . HIS 185 185 4060 1 . HIS 186 186 4060 1 . HIS 187 187 4060 1 . HIS 188 188 4060 1 . HIS 189 189 4060 1 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 4060 _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 $thioesterase_protease_I . 562 organism . 'Escherichia coli' 'E. coli' . . . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 4060 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 4060 _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 $thioesterase_protease_I . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 4060 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4060 _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 thioesterase/protease_I [U-15N] . . 1 $thioesterase_protease_I . . 2 . . mM . . . . 4060 1 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 4060 1 stop_ save_ save_sample_two _Sample.Sf_category sample _Sample.Sf_framecode sample_two _Sample.Entry_ID 4060 _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 thioesterase/protease_I [U-13C] . . 1 $thioesterase_protease_I . . 2 . . mM . . . . 4060 2 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 4060 2 stop_ save_ save_sample_three _Sample.Sf_category sample _Sample.Sf_framecode sample_three _Sample.Entry_ID 4060 _Sample.ID 3 _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 thioesterase/protease_I [U-13C;U-15N] . . 1 $thioesterase_protease_I . . 2 . . mM . . . . 4060 3 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 4060 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4060 _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 3.5 0.1 pH 4060 1 temperature 310 0.5 K 4060 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 4060 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 4060 _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 unknown unknown . 0 'spectrometer information not available' . . 4060 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 4060 _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 $sample_conditions_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 4060 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4060 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 . . . . . . ppm . . . . . . . . . . . . . 4060 1 H 1 . . . . . . ppm . . . . . . . . . . . . . 4060 1 N 15 . . . . . . ppm . . . . . . . . . . . . . 4060 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_chemical_shift_assignment_thioesterase_protease_I _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_thioesterase_protease_I _Assigned_chem_shift_list.Entry_ID 4060 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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_one . 4060 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ALA H H 1 7.51 0.01 . 1 . . . . . . . . 4060 1 2 . 1 1 2 2 ALA HA H 1 4.12 0.01 . 1 . . . . . . . . 4060 1 3 . 1 1 2 2 ALA HB1 H 1 1.45 0.01 . 2 . . . . . . . . 4060 1 4 . 1 1 2 2 ALA HB2 H 1 1.45 0.01 . 2 . . . . . . . . 4060 1 5 . 1 1 2 2 ALA HB3 H 1 1.45 0.01 . 2 . . . . . . . . 4060 1 6 . 1 1 2 2 ALA C C 13 173.87 0.01 . 1 . . . . . . . . 4060 1 7 . 1 1 2 2 ALA CA C 13 51.77 0.01 . 1 . . . . . . . . 4060 1 8 . 1 1 2 2 ALA CB C 13 19.80 0.01 . 1 . . . . . . . . 4060 1 9 . 1 1 2 2 ALA N N 15 117.61 0.01 . 1 . . . . . . . . 4060 1 10 . 1 1 3 3 ASP H H 1 8.72 0.01 . 1 . . . . . . . . 4060 1 11 . 1 1 3 3 ASP HA H 1 4.80 0.01 . 1 . . . . . . . . 4060 1 12 . 1 1 3 3 ASP HB2 H 1 2.87 0.01 . 2 . . . . . . . . 4060 1 13 . 1 1 3 3 ASP HB3 H 1 2.68 0.01 . 2 . . . . . . . . 4060 1 14 . 1 1 3 3 ASP C C 13 174.88 0.01 . 1 . . . . . . . . 4060 1 15 . 1 1 3 3 ASP CA C 13 54.2 0.01 . 1 . . . . . . . . 4060 1 16 . 1 1 3 3 ASP CB C 13 41.71 0.01 . 1 . . . . . . . . 4060 1 17 . 1 1 3 3 ASP N N 15 121.07 0.01 . 1 . . . . . . . . 4060 1 18 . 1 1 4 4 THR H H 1 8.62 0.01 . 1 . . . . . . . . 4060 1 19 . 1 1 4 4 THR HA H 1 5.18 0.01 . 1 . . . . . . . . 4060 1 20 . 1 1 4 4 THR HB H 1 3.93 0.01 . 1 . . . . . . . . 4060 1 21 . 1 1 4 4 THR C C 13 173.26 0.01 . 1 . . . . . . . . 4060 1 22 . 1 1 4 4 THR CA C 13 62.70 0.01 . 1 . . . . . . . . 4060 1 23 . 1 1 4 4 THR CB C 13 71.42 0.01 . 1 . . . . . . . . 4060 1 24 . 1 1 4 4 THR N N 15 117.32 0.01 . 1 . . . . . . . . 4060 1 25 . 1 1 5 5 LEU H H 1 9.54 0.01 . 1 . . . . . . . . 4060 1 26 . 1 1 5 5 LEU HA H 1 5.31 0.01 . 1 . . . . . . . . 4060 1 27 . 1 1 5 5 LEU HB2 H 1 2.08 0.01 . 2 . . . . . . . . 4060 1 28 . 1 1 5 5 LEU HB3 H 1 1.55 0.01 . 2 . . . . . . . . 4060 1 29 . 1 1 5 5 LEU C C 13 173.06 0.01 . 1 . . . . . . . . 4060 1 30 . 1 1 5 5 LEU CA C 13 53.70 0.01 . 1 . . . . . . . . 4060 1 31 . 1 1 5 5 LEU CB C 13 44.05 0.01 . 1 . . . . . . . . 4060 1 32 . 1 1 5 5 LEU N N 15 129.82 0.01 . 1 . . . . . . . . 4060 1 33 . 1 1 6 6 LEU H H 1 8.72 0.01 . 1 . . . . . . . . 4060 1 34 . 1 1 6 6 LEU HA H 1 5.31 0.01 . 1 . . . . . . . . 4060 1 35 . 1 1 6 6 LEU C C 13 174.38 0.01 . 1 . . . . . . . . 4060 1 36 . 1 1 6 6 LEU CA C 13 53.05 0.01 . 1 . . . . . . . . 4060 1 37 . 1 1 6 6 LEU N N 15 128.57 0.01 . 1 . . . . . . . . 4060 1 38 . 1 1 7 7 ILE H H 1 9.12 0.01 . 1 . . . . . . . . 4060 1 39 . 1 1 7 7 ILE HA H 1 4.43 0.01 . 1 . . . . . . . . 4060 1 40 . 1 1 7 7 ILE HB H 1 2.06 0.01 . 1 . . . . . . . . 4060 1 41 . 1 1 7 7 ILE C C 13 172.85 0.01 . 1 . . . . . . . . 4060 1 42 . 1 1 7 7 ILE CA C 13 60.25 0.01 . 1 . . . . . . . . 4060 1 43 . 1 1 7 7 ILE CB C 13 37.42 0.01 . 1 . . . . . . . . 4060 1 44 . 1 1 7 7 ILE N N 15 126.70 0.01 . 1 . . . . . . . . 4060 1 45 . 1 1 8 8 LEU H H 1 9.05 0.01 . 1 . . . . . . . . 4060 1 46 . 1 1 8 8 LEU HA H 1 4.64 0.01 . 1 . . . . . . . . 4060 1 47 . 1 1 8 8 LEU HB2 H 1 2.08 0.01 . 2 . . . . . . . . 4060 1 48 . 1 1 8 8 LEU C C 13 173.43 0.01 . 1 . . . . . . . . 4060 1 49 . 1 1 8 8 LEU CA C 13 52.83 0.01 . 1 . . . . . . . . 4060 1 50 . 1 1 8 8 LEU CB C 13 43.69 0.01 . 1 . . . . . . . . 4060 1 51 . 1 1 8 8 LEU N N 15 130.76 0.01 . 1 . . . . . . . . 4060 1 52 . 1 1 9 9 GLY H H 1 6.87 0.01 . 1 . . . . . . . . 4060 1 53 . 1 1 9 9 GLY HA2 H 1 5.52 0.01 . 2 . . . . . . . . 4060 1 54 . 1 1 9 9 GLY HA3 H 1 3.70 0.01 . 2 . . . . . . . . 4060 1 55 . 1 1 9 9 GLY C C 13 173.36 0.01 . 1 . . . . . . . . 4060 1 56 . 1 1 9 9 GLY CA C 13 45.00 0.01 . 1 . . . . . . . . 4060 1 57 . 1 1 9 9 GLY N N 15 111.7 0.01 . 1 . . . . . . . . 4060 1 58 . 1 1 10 10 ASP H H 1 7.75 0.01 . 1 . . . . . . . . 4060 1 59 . 1 1 10 10 ASP HA H 1 5.45 0.01 . 1 . . . . . . . . 4060 1 60 . 1 1 10 10 ASP C C 13 179.47 0.01 . 1 . . . . . . . . 4060 1 61 . 1 1 10 10 ASP CA C 13 51.48 0.01 . 1 . . . . . . . . 4060 1 62 . 1 1 10 10 ASP CB C 13 40.77 0.01 . 1 . . . . . . . . 4060 1 63 . 1 1 10 10 ASP N N 15 117.63 0.01 . 1 . . . . . . . . 4060 1 64 . 1 1 11 11 SER CA C 13 66.91 0.01 . 1 . . . . . . . . 4060 1 65 . 1 1 12 12 LEU H H 1 8.04 0.01 . 1 . . . . . . . . 4060 1 66 . 1 1 12 12 LEU HA H 1 4.64 0.01 . 1 . . . . . . . . 4060 1 67 . 1 1 12 12 LEU C C 13 179.46 0.01 . 1 . . . . . . . . 4060 1 68 . 1 1 12 12 LEU CA C 13 57.36 0.01 . 1 . . . . . . . . 4060 1 69 . 1 1 12 12 LEU CB C 13 40.34 0.01 . 1 . . . . . . . . 4060 1 70 . 1 1 12 12 LEU N N 15 118.01 0.01 . 1 . . . . . . . . 4060 1 71 . 1 1 13 13 SER H H 1 7.79 0.01 . 1 . . . . . . . . 4060 1 72 . 1 1 13 13 SER HA H 1 4.71 0.01 . 1 . . . . . . . . 4060 1 73 . 1 1 13 13 SER HB2 H 1 3.97 0.01 . 2 . . . . . . . . 4060 1 74 . 1 1 13 13 SER HB3 H 1 3.97 0.01 . 2 . . . . . . . . 4060 1 75 . 1 1 13 13 SER C C 13 172.85 0.01 . 1 . . . . . . . . 4060 1 76 . 1 1 13 13 SER CA C 13 60.14 0.01 . 1 . . . . . . . . 4060 1 77 . 1 1 13 13 SER CB C 13 64.63 0.01 . 1 . . . . . . . . 4060 1 78 . 1 1 13 13 SER N N 15 113.9 0.01 . 1 . . . . . . . . 4060 1 79 . 1 1 14 14 ALA H H 1 8.23 0.01 . 1 . . . . . . . . 4060 1 80 . 1 1 14 14 ALA HA H 1 3.86 0.01 . 1 . . . . . . . . 4060 1 81 . 1 1 14 14 ALA HB1 H 1 1.04 0.01 . 2 . . . . . . . . 4060 1 82 . 1 1 14 14 ALA HB2 H 1 1.04 0.01 . 2 . . . . . . . . 4060 1 83 . 1 1 14 14 ALA HB3 H 1 1.04 0.01 . 2 . . . . . . . . 4060 1 84 . 1 1 14 14 ALA C C 13 177.12 0.01 . 1 . . . . . . . . 4060 1 85 . 1 1 14 14 ALA CA C 13 53.30 0.01 . 1 . . . . . . . . 4060 1 86 . 1 1 14 14 ALA CB C 13 19.97 0.01 . 1 . . . . . . . . 4060 1 87 . 1 1 14 14 ALA N N 15 119.82 0.01 . 1 . . . . . . . . 4060 1 88 . 1 1 15 15 GLY H H 1 8.23 0.01 . 1 . . . . . . . . 4060 1 89 . 1 1 15 15 GLY HA2 H 1 3.96 0.01 . 2 . . . . . . . . 4060 1 90 . 1 1 15 15 GLY HA3 H 1 3.50 0.01 . 2 . . . . . . . . 4060 1 91 . 1 1 15 15 GLY C C 13 172.04 0.01 . 1 . . . . . . . . 4060 1 92 . 1 1 15 15 GLY CA C 13 45.00 0.01 . 1 . . . . . . . . 4060 1 93 . 1 1 15 15 GLY N N 15 102.32 0.01 . 1 . . . . . . . . 4060 1 94 . 1 1 16 16 TYR H H 1 8.26 0.01 . 1 . . . . . . . . 4060 1 95 . 1 1 16 16 TYR HA H 1 4.37 0.01 . 1 . . . . . . . . 4060 1 96 . 1 1 16 16 TYR HB2 H 1 2.57 0.01 . 2 . . . . . . . . 4060 1 97 . 1 1 16 16 TYR HB3 H 1 2.57 0.01 . 2 . . . . . . . . 4060 1 98 . 1 1 16 16 TYR C C 13 174.48 0.01 . 1 . . . . . . . . 4060 1 99 . 1 1 16 16 TYR CA C 13 57.75 0.01 . 1 . . . . . . . . 4060 1 100 . 1 1 16 16 TYR CB C 13 39.37 0.01 . 1 . . . . . . . . 4060 1 101 . 1 1 16 16 TYR N N 15 125.14 0.01 . 1 . . . . . . . . 4060 1 102 . 1 1 17 17 ARG H H 1 8.72 0.01 . 1 . . . . . . . . 4060 1 103 . 1 1 17 17 ARG HA H 1 3.47 0.01 . 1 . . . . . . . . 4060 1 104 . 1 1 17 17 ARG C C 13 174.42 0.01 . 1 . . . . . . . . 4060 1 105 . 1 1 17 17 ARG CA C 13 57.29 0.01 . 1 . . . . . . . . 4060 1 106 . 1 1 17 17 ARG CB C 13 26.62 0.01 . 1 . . . . . . . . 4060 1 107 . 1 1 17 17 ARG N N 15 122.63 0.01 . 1 . . . . . . . . 4060 1 108 . 1 1 18 18 MET H H 1 7.23 0.01 . 1 . . . . . . . . 4060 1 109 . 1 1 18 18 MET HA H 1 2.91 0.01 . 1 . . . . . . . . 4060 1 110 . 1 1 18 18 MET C C 13 173.67 0.01 . 1 . . . . . . . . 4060 1 111 . 1 1 18 18 MET CA C 13 53.82 0.01 . 1 . . . . . . . . 4060 1 112 . 1 1 18 18 MET CB C 13 35.07 0.01 . 1 . . . . . . . . 4060 1 113 . 1 1 18 18 MET N N 15 111.07 0.01 . 1 . . . . . . . . 4060 1 114 . 1 1 19 19 SER H H 1 8.39 0.01 . 1 . . . . . . . . 4060 1 115 . 1 1 19 19 SER HA H 1 4.31 0.01 . 1 . . . . . . . . 4060 1 116 . 1 1 19 19 SER HB2 H 1 3.90 0.01 . 2 . . . . . . . . 4060 1 117 . 1 1 19 19 SER HB3 H 1 3.81 0.01 . 2 . . . . . . . . 4060 1 118 . 1 1 19 19 SER C C 13 175.49 0.01 . 1 . . . . . . . . 4060 1 119 . 1 1 19 19 SER CA C 13 58.00 0.01 . 1 . . . . . . . . 4060 1 120 . 1 1 19 19 SER CB C 13 63.62 0.01 . 1 . . . . . . . . 4060 1 121 . 1 1 19 19 SER N N 15 115.13 0.01 . 1 . . . . . . . . 4060 1 122 . 1 1 20 20 ALA H H 1 8.77 0.01 . 1 . . . . . . . . 4060 1 123 . 1 1 20 20 ALA HA H 1 4.03 0.01 . 1 . . . . . . . . 4060 1 124 . 1 1 20 20 ALA HB1 H 1 1.44 0.01 . 2 . . . . . . . . 4060 1 125 . 1 1 20 20 ALA HB2 H 1 1.44 0.01 . 2 . . . . . . . . 4060 1 126 . 1 1 20 20 ALA HB3 H 1 1.44 0.01 . 2 . . . . . . . . 4060 1 127 . 1 1 20 20 ALA C C 13 180.47 0.01 . 1 . . . . . . . . 4060 1 128 . 1 1 20 20 ALA CA C 13 55.28 0.01 . 1 . . . . . . . . 4060 1 129 . 1 1 20 20 ALA CB C 13 18.21 0.01 . 1 . . . . . . . . 4060 1 130 . 1 1 20 20 ALA N N 15 127.30 0.01 . 1 . . . . . . . . 4060 1 131 . 1 1 21 21 SER H H 1 7.86 0.01 . 1 . . . . . . . . 4060 1 132 . 1 1 21 21 SER HA H 1 3.95 0.01 . 1 . . . . . . . . 4060 1 133 . 1 1 21 21 SER HB2 H 1 3.82 0.01 . 2 . . . . . . . . 4060 1 134 . 1 1 21 21 SER HB3 H 1 3.82 0.01 . 2 . . . . . . . . 4060 1 135 . 1 1 21 21 SER C C 13 173.46 0.01 . 1 . . . . . . . . 4060 1 136 . 1 1 21 21 SER CA C 13 62.67 0.01 . 1 . . . . . . . . 4060 1 137 . 1 1 21 21 SER CB C 13 59.4 0.01 . 1 . . . . . . . . 4060 1 138 . 1 1 21 21 SER N N 15 108.88 0.01 . 1 . . . . . . . . 4060 1 139 . 1 1 22 22 ALA H H 1 7.50 0.01 . 1 . . . . . . . . 4060 1 140 . 1 1 22 22 ALA HA H 1 4.26 0.01 . 1 . . . . . . . . 4060 1 141 . 1 1 22 22 ALA HB1 H 1 1.34 0.01 . 2 . . . . . . . . 4060 1 142 . 1 1 22 22 ALA HB2 H 1 1.34 0.01 . 2 . . . . . . . . 4060 1 143 . 1 1 22 22 ALA HB3 H 1 1.34 0.01 . 2 . . . . . . . . 4060 1 144 . 1 1 22 22 ALA C C 13 176.61 0.01 . 1 . . . . . . . . 4060 1 145 . 1 1 22 22 ALA CA C 13 50.95 0.01 . 1 . . . . . . . . 4060 1 146 . 1 1 22 22 ALA CB C 13 19.91 0.01 . 1 . . . . . . . . 4060 1 147 . 1 1 22 22 ALA N N 15 121.7 0.01 . 1 . . . . . . . . 4060 1 148 . 1 1 23 23 ALA H H 1 6.88 0.01 . 1 . . . . . . . . 4060 1 149 . 1 1 23 23 ALA HA H 1 4.18 0.01 . 1 . . . . . . . . 4060 1 150 . 1 1 23 23 ALA HB1 H 1 1.08 0.01 . 2 . . . . . . . . 4060 1 151 . 1 1 23 23 ALA HB2 H 1 1.08 0.01 . 2 . . . . . . . . 4060 1 152 . 1 1 23 23 ALA HB3 H 1 1.08 0.01 . 2 . . . . . . . . 4060 1 153 . 1 1 23 23 ALA C C 13 179.05 0.01 . 1 . . . . . . . . 4060 1 154 . 1 1 23 23 ALA CA C 13 51.43 0.01 . 1 . . . . . . . . 4060 1 155 . 1 1 23 23 ALA CB C 13 19.85 0.01 . 1 . . . . . . . . 4060 1 156 . 1 1 23 23 ALA N N 15 118.26 0.01 . 1 . . . . . . . . 4060 1 157 . 1 1 24 24 TRP H H 1 8.98 0.01 . 1 . . . . . . . . 4060 1 158 . 1 1 24 24 TRP HA H 1 4.65 0.01 . 1 . . . . . . . . 4060 1 159 . 1 1 24 24 TRP HB2 H 1 3.17 0.01 . 2 . . . . . . . . 4060 1 160 . 1 1 24 24 TRP HB3 H 1 3.05 0.01 . 2 . . . . . . . . 4060 1 161 . 1 1 24 24 TRP C C 13 174.6 0.01 . 1 . . . . . . . . 4060 1 162 . 1 1 24 24 TRP CA C 13 61.12 0.01 . 1 . . . . . . . . 4060 1 163 . 1 1 24 24 TRP N N 15 118.01 0.01 . 1 . . . . . . . . 4060 1 164 . 1 1 25 25 PRO C C 13 178.13 0.01 . 1 . . . . . . . . 4060 1 165 . 1 1 25 25 PRO CA C 13 66.07 0.01 . 1 . . . . . . . . 4060 1 166 . 1 1 26 26 ALA H H 1 7.20 0.01 . 1 . . . . . . . . 4060 1 167 . 1 1 26 26 ALA HA H 1 4.00 0.01 . 1 . . . . . . . . 4060 1 168 . 1 1 26 26 ALA HB1 H 1 1.46 0.01 . 2 . . . . . . . . 4060 1 169 . 1 1 26 26 ALA HB2 H 1 1.46 0.01 . 2 . . . . . . . . 4060 1 170 . 1 1 26 26 ALA HB3 H 1 1.46 0.01 . 2 . . . . . . . . 4060 1 171 . 1 1 26 26 ALA C C 13 180.17 0.01 . 1 . . . . . . . . 4060 1 172 . 1 1 26 26 ALA CA C 13 54.32 0.01 . 1 . . . . . . . . 4060 1 173 . 1 1 26 26 ALA CB C 13 18.27 0.01 . 1 . . . . . . . . 4060 1 174 . 1 1 26 26 ALA N N 15 118.88 0.01 . 1 . . . . . . . . 4060 1 175 . 1 1 27 27 LEU H H 1 7.13 0.01 . 1 . . . . . . . . 4060 1 176 . 1 1 27 27 LEU HA H 1 4.10 0.01 . 1 . . . . . . . . 4060 1 177 . 1 1 27 27 LEU HB2 H 1 1.67 0.01 . 2 . . . . . . . . 4060 1 178 . 1 1 27 27 LEU HB3 H 1 1.36 0.01 . 2 . . . . . . . . 4060 1 179 . 1 1 27 27 LEU C C 13 180.37 0.01 . 1 . . . . . . . . 4060 1 180 . 1 1 27 27 LEU CA C 13 56.79 0.01 . 1 . . . . . . . . 4060 1 181 . 1 1 27 27 LEU CB C 13 40.10 0.01 . 1 . . . . . . . . 4060 1 182 . 1 1 27 27 LEU N N 15 117.32 0.01 . 1 . . . . . . . . 4060 1 183 . 1 1 28 28 LEU H H 1 8.41 0.01 . 1 . . . . . . . . 4060 1 184 . 1 1 28 28 LEU HA H 1 3.68 0.01 . 1 . . . . . . . . 4060 1 185 . 1 1 28 28 LEU HB2 H 1 1.74 0.01 . 2 . . . . . . . . 4060 1 186 . 1 1 28 28 LEU C C 13 177.42 0.01 . 1 . . . . . . . . 4060 1 187 . 1 1 28 28 LEU CA C 13 57.24 0.01 . 1 . . . . . . . . 4060 1 188 . 1 1 28 28 LEU CB C 13 42.17 0.01 . 1 . . . . . . . . 4060 1 189 . 1 1 28 28 LEU N N 15 121.07 0.01 . 1 . . . . . . . . 4060 1 190 . 1 1 29 29 ASN H H 1 8.01 0.01 . 1 . . . . . . . . 4060 1 191 . 1 1 29 29 ASN HA H 1 4.30 0.01 . 1 . . . . . . . . 4060 1 192 . 1 1 29 29 ASN HB2 H 1 3.01 0.01 . 2 . . . . . . . . 4060 1 193 . 1 1 29 29 ASN HB3 H 1 2.81 0.01 . 2 . . . . . . . . 4060 1 194 . 1 1 29 29 ASN C C 13 177.12 0.01 . 1 . . . . . . . . 4060 1 195 . 1 1 29 29 ASN CA C 13 57.30 0.01 . 1 . . . . . . . . 4060 1 196 . 1 1 29 29 ASN CB C 13 39.38 0.01 . 1 . . . . . . . . 4060 1 197 . 1 1 29 29 ASN N N 15 115.76 0.01 . 1 . . . . . . . . 4060 1 198 . 1 1 30 30 ASP H H 1 7.72 0.01 . 1 . . . . . . . . 4060 1 199 . 1 1 30 30 ASP HA H 1 4.44 0.01 . 1 . . . . . . . . 4060 1 200 . 1 1 30 30 ASP HB2 H 1 2.84 0.01 . 2 . . . . . . . . 4060 1 201 . 1 1 30 30 ASP HB3 H 1 2.82 0.01 . 2 . . . . . . . . 4060 1 202 . 1 1 30 30 ASP C C 13 174.78 0.01 . 1 . . . . . . . . 4060 1 203 . 1 1 30 30 ASP CA C 13 56.24 0.01 . 1 . . . . . . . . 4060 1 204 . 1 1 30 30 ASP CB C 13 38.89 0.01 . 1 . . . . . . . . 4060 1 205 . 1 1 30 30 ASP N N 15 115.76 0.01 . 1 . . . . . . . . 4060 1 206 . 1 1 31 31 LYS H H 1 7.67 0.01 . 1 . . . . . . . . 4060 1 207 . 1 1 31 31 LYS HA H 1 4.16 0.01 . 1 . . . . . . . . 4060 1 208 . 1 1 31 31 LYS HB2 H 1 1.78 0.01 . 2 . . . . . . . . 4060 1 209 . 1 1 31 31 LYS HB3 H 1 1.47 0.01 . 2 . . . . . . . . 4060 1 210 . 1 1 31 31 LYS C C 13 178.54 0.01 . 1 . . . . . . . . 4060 1 211 . 1 1 31 31 LYS CA C 13 58.37 0.01 . 1 . . . . . . . . 4060 1 212 . 1 1 31 31 LYS CB C 13 33.06 0.01 . 1 . . . . . . . . 4060 1 213 . 1 1 31 31 LYS N N 15 118.57 0.01 . 1 . . . . . . . . 4060 1 214 . 1 1 32 32 TRP H H 1 8.10 0.01 . 1 . . . . . . . . 4060 1 215 . 1 1 32 32 TRP HA H 1 4.97 0.01 . 1 . . . . . . . . 4060 1 216 . 1 1 32 32 TRP HB2 H 1 3.58 0.01 . 1 . . . . . . . . 4060 1 217 . 1 1 32 32 TRP HB3 H 1 3.26 0.01 . 1 . . . . . . . . 4060 1 218 . 1 1 32 32 TRP C C 13 176.81 0.01 . 1 . . . . . . . . 4060 1 219 . 1 1 32 32 TRP CA C 13 55.43 0.01 . 1 . . . . . . . . 4060 1 220 . 1 1 32 32 TRP CB C 13 30.23 0.01 . 1 . . . . . . . . 4060 1 221 . 1 1 32 32 TRP N N 15 117.38 0.01 . 1 . . . . . . . . 4060 1 222 . 1 1 33 33 GLN H H 1 8.01 0.01 . 1 . . . . . . . . 4060 1 223 . 1 1 33 33 GLN HA H 1 4.29 0.01 . 1 . . . . . . . . 4060 1 224 . 1 1 33 33 GLN C C 13 175.90 0.01 . 1 . . . . . . . . 4060 1 225 . 1 1 33 33 GLN CA C 13 58.2 0.01 . 1 . . . . . . . . 4060 1 226 . 1 1 33 33 GLN CB C 13 28.00 0.01 . 1 . . . . . . . . 4060 1 227 . 1 1 33 33 GLN N N 15 118.26 0.01 . 1 . . . . . . . . 4060 1 228 . 1 1 34 34 SER H H 1 8.55 0.01 . 1 . . . . . . . . 4060 1 229 . 1 1 34 34 SER HA H 1 4.16 0.01 . 1 . . . . . . . . 4060 1 230 . 1 1 34 34 SER HB2 H 1 3.96 0.01 . 2 . . . . . . . . 4060 1 231 . 1 1 34 34 SER HB3 H 1 3.84 0.01 . 2 . . . . . . . . 4060 1 232 . 1 1 34 34 SER C C 13 174.17 0.01 . 1 . . . . . . . . 4060 1 233 . 1 1 34 34 SER CA C 13 60.61 0.01 . 1 . . . . . . . . 4060 1 234 . 1 1 34 34 SER CB C 13 62.77 0.01 . 1 . . . . . . . . 4060 1 235 . 1 1 34 34 SER N N 15 114.20 0.01 . 1 . . . . . . . . 4060 1 236 . 1 1 35 35 LYS H H 1 8.47 0.01 . 1 . . . . . . . . 4060 1 237 . 1 1 35 35 LYS HA H 1 4.37 0.01 . 1 . . . . . . . . 4060 1 238 . 1 1 35 35 LYS HB2 H 1 1.68 0.01 . 1 . . . . . . . . 4060 1 239 . 1 1 35 35 LYS HB3 H 1 1.31 0.01 . 1 . . . . . . . . 4060 1 240 . 1 1 35 35 LYS C C 13 176.51 0.01 . 1 . . . . . . . . 4060 1 241 . 1 1 35 35 LYS CA C 13 57.63 0.01 . 1 . . . . . . . . 4060 1 242 . 1 1 35 35 LYS CB C 13 33.92 0.01 . 1 . . . . . . . . 4060 1 243 . 1 1 35 35 LYS N N 15 120.45 0.01 . 1 . . . . . . . . 4060 1 244 . 1 1 36 36 THR H H 1 7.85 0.01 . 1 . . . . . . . . 4060 1 245 . 1 1 36 36 THR HA H 1 4.60 0.01 . 1 . . . . . . . . 4060 1 246 . 1 1 36 36 THR HB H 1 3.64 0.01 . 1 . . . . . . . . 4060 1 247 . 1 1 36 36 THR C C 13 173.06 0.01 . 1 . . . . . . . . 4060 1 248 . 1 1 36 36 THR CA C 13 62.11 0.01 . 1 . . . . . . . . 4060 1 249 . 1 1 36 36 THR CB C 13 71.83 0.01 . 1 . . . . . . . . 4060 1 250 . 1 1 36 36 THR N N 15 116.07 0.01 . 1 . . . . . . . . 4060 1 251 . 1 1 37 37 SER H H 1 8.66 0.01 . 1 . . . . . . . . 4060 1 252 . 1 1 37 37 SER HA H 1 4.72 0.01 . 1 . . . . . . . . 4060 1 253 . 1 1 37 37 SER HB2 H 1 3.83 0.01 . 2 . . . . . . . . 4060 1 254 . 1 1 37 37 SER HB3 H 1 3.83 0.01 . 2 . . . . . . . . 4060 1 255 . 1 1 37 37 SER C C 13 173.46 0.01 . 1 . . . . . . . . 4060 1 256 . 1 1 37 37 SER CA C 13 57.93 0.01 . 1 . . . . . . . . 4060 1 257 . 1 1 37 37 SER CB C 13 63.74 0.01 . 1 . . . . . . . . 4060 1 258 . 1 1 37 37 SER N N 15 120.45 0.01 . 1 . . . . . . . . 4060 1 259 . 1 1 38 38 VAL H H 1 8.61 0.01 . 1 . . . . . . . . 4060 1 260 . 1 1 38 38 VAL HA H 1 4.89 0.01 . 1 . . . . . . . . 4060 1 261 . 1 1 38 38 VAL HB H 1 1.90 0.01 . 1 . . . . . . . . 4060 1 262 . 1 1 38 38 VAL C C 13 175.49 0.01 . 1 . . . . . . . . 4060 1 263 . 1 1 38 38 VAL CA C 13 61.37 0.01 . 1 . . . . . . . . 4060 1 264 . 1 1 38 38 VAL CB C 13 32.82 0.01 . 1 . . . . . . . . 4060 1 265 . 1 1 38 38 VAL N N 15 125.76 0.01 . 1 . . . . . . . . 4060 1 266 . 1 1 39 39 VAL H H 1 8.88 0.01 . 1 . . . . . . . . 4060 1 267 . 1 1 39 39 VAL HA H 1 3.96 0.01 . 1 . . . . . . . . 4060 1 268 . 1 1 39 39 VAL HB H 1 1.42 0.01 . 1 . . . . . . . . 4060 1 269 . 1 1 39 39 VAL C C 13 173.97 0.01 . 1 . . . . . . . . 4060 1 270 . 1 1 39 39 VAL CA C 13 60.68 0.01 . 1 . . . . . . . . 4060 1 271 . 1 1 39 39 VAL CB C 13 33.49 0.01 . 1 . . . . . . . . 4060 1 272 . 1 1 39 39 VAL N N 15 128.57 0.01 . 1 . . . . . . . . 4060 1 273 . 1 1 40 40 ASN H H 1 9.14 0.01 . 1 . . . . . . . . 4060 1 274 . 1 1 40 40 ASN HA H 1 4.71 0.01 . 1 . . . . . . . . 4060 1 275 . 1 1 40 40 ASN HB2 H 1 3.05 0.01 . 1 . . . . . . . . 4060 1 276 . 1 1 40 40 ASN HB3 H 1 2.14 0.01 . 1 . . . . . . . . 4060 1 277 . 1 1 40 40 ASN C C 13 173.97 0.01 . 1 . . . . . . . . 4060 1 278 . 1 1 40 40 ASN CA C 13 51.39 0.01 . 1 . . . . . . . . 4060 1 279 . 1 1 40 40 ASN CB C 13 37.92 0.01 . 1 . . . . . . . . 4060 1 280 . 1 1 40 40 ASN N N 15 126.39 0.01 . 1 . . . . . . . . 4060 1 281 . 1 1 41 41 ALA H H 1 8.87 0.01 . 1 . . . . . . . . 4060 1 282 . 1 1 41 41 ALA HA H 1 4.76 0.01 . 1 . . . . . . . . 4060 1 283 . 1 1 41 41 ALA HB1 H 1 1.27 0.01 . 2 . . . . . . . . 4060 1 284 . 1 1 41 41 ALA HB2 H 1 1.27 0.01 . 2 . . . . . . . . 4060 1 285 . 1 1 41 41 ALA HB3 H 1 1.27 0.01 . 2 . . . . . . . . 4060 1 286 . 1 1 41 41 ALA C C 13 176.61 0.01 . 1 . . . . . . . . 4060 1 287 . 1 1 41 41 ALA CA C 13 50.18 0.01 . 1 . . . . . . . . 4060 1 288 . 1 1 41 41 ALA CB C 13 20.29 0.01 . 1 . . . . . . . . 4060 1 289 . 1 1 41 41 ALA N N 15 132.32 0.01 . 1 . . . . . . . . 4060 1 290 . 1 1 42 42 SER H H 1 7.27 0.01 . 1 . . . . . . . . 4060 1 291 . 1 1 42 42 SER HA H 1 4.84 0.01 . 1 . . . . . . . . 4060 1 292 . 1 1 42 42 SER HB2 H 1 3.02 0.01 . 1 . . . . . . . . 4060 1 293 . 1 1 42 42 SER HB3 H 1 3.02 0.01 . 1 . . . . . . . . 4060 1 294 . 1 1 42 42 SER C C 13 172.74 0.01 . 1 . . . . . . . . 4060 1 295 . 1 1 42 42 SER CA C 13 58.75 0.01 . 1 . . . . . . . . 4060 1 296 . 1 1 42 42 SER CB C 13 63.82 0.01 . 1 . . . . . . . . 4060 1 297 . 1 1 42 42 SER N N 15 116.38 0.01 . 1 . . . . . . . . 4060 1 298 . 1 1 43 43 ILE H H 1 7.59 0.01 . 1 . . . . . . . . 4060 1 299 . 1 1 43 43 ILE HA H 1 4.14 0.01 . 1 . . . . . . . . 4060 1 300 . 1 1 43 43 ILE HB H 1 1.70 0.01 . 1 . . . . . . . . 4060 1 301 . 1 1 43 43 ILE C C 13 176.20 0.01 . 1 . . . . . . . . 4060 1 302 . 1 1 43 43 ILE CA C 13 59.47 0.01 . 1 . . . . . . . . 4060 1 303 . 1 1 43 43 ILE CB C 13 40.05 0.01 . 1 . . . . . . . . 4060 1 304 . 1 1 43 43 ILE N N 15 122.63 0.01 . 1 . . . . . . . . 4060 1 305 . 1 1 44 44 SER H H 1 8.91 0.01 . 1 . . . . . . . . 4060 1 306 . 1 1 44 44 SER HA H 1 3.84 0.01 . 1 . . . . . . . . 4060 1 307 . 1 1 44 44 SER CA C 13 61.19 0.01 . 1 . . . . . . . . 4060 1 308 . 1 1 44 44 SER CB C 13 62.90 0.01 . 1 . . . . . . . . 4060 1 309 . 1 1 44 44 SER N N 15 122.63 0.01 . 1 . . . . . . . . 4060 1 310 . 1 1 45 45 GLY H H 1 8.77 0.01 . 1 . . . . . . . . 4060 1 311 . 1 1 45 45 GLY HA2 H 1 4.76 0.01 . 2 . . . . . . . . 4060 1 312 . 1 1 45 45 GLY HA3 H 1 3.86 0.01 . 2 . . . . . . . . 4060 1 313 . 1 1 45 45 GLY C C 13 174.88 0.01 . 1 . . . . . . . . 4060 1 314 . 1 1 45 45 GLY CA C 13 45.19 0.01 . 1 . . . . . . . . 4060 1 315 . 1 1 45 45 GLY N N 15 106.07 0.01 . 1 . . . . . . . . 4060 1 316 . 1 1 46 46 ASP H H 1 7.27 0.01 . 1 . . . . . . . . 4060 1 317 . 1 1 46 46 ASP HA H 1 4.72 0.01 . 1 . . . . . . . . 4060 1 318 . 1 1 46 46 ASP C C 13 179.25 0.01 . 1 . . . . . . . . 4060 1 319 . 1 1 46 46 ASP CA C 13 55.98 0.01 . 1 . . . . . . . . 4060 1 320 . 1 1 46 46 ASP CB C 13 40.56 0.01 . 1 . . . . . . . . 4060 1 321 . 1 1 46 46 ASP N N 15 119.51 0.01 . 1 . . . . . . . . 4060 1 322 . 1 1 47 47 THR H H 1 8.65 0.01 . 1 . . . . . . . . 4060 1 323 . 1 1 47 47 THR HA H 1 4.42 0.01 . 1 . . . . . . . . 4060 1 324 . 1 1 47 47 THR HB H 1 4.61 0.01 . 1 . . . . . . . . 4060 1 325 . 1 1 47 47 THR C C 13 176.19 0.01 . 1 . . . . . . . . 4060 1 326 . 1 1 47 47 THR CA C 13 59.96 0.01 . 1 . . . . . . . . 4060 1 327 . 1 1 47 47 THR CB C 13 71.92 0.01 . 1 . . . . . . . . 4060 1 328 . 1 1 47 47 THR N N 15 113.57 0.01 . 1 . . . . . . . . 4060 1 329 . 1 1 48 48 SER H H 1 8.82 0.01 . 1 . . . . . . . . 4060 1 330 . 1 1 48 48 SER HA H 1 4.62 0.01 . 1 . . . . . . . . 4060 1 331 . 1 1 48 48 SER HB2 H 1 4.00 0.01 . 2 . . . . . . . . 4060 1 332 . 1 1 48 48 SER HB3 H 1 3.86 0.01 . 2 . . . . . . . . 4060 1 333 . 1 1 48 48 SER C C 13 176.31 0.01 . 1 . . . . . . . . 4060 1 334 . 1 1 48 48 SER CA C 13 62.74 0.01 . 1 . . . . . . . . 4060 1 335 . 1 1 48 48 SER CB C 13 60.28 0.01 . 1 . . . . . . . . 4060 1 336 . 1 1 48 48 SER N N 15 110.13 0.01 . 1 . . . . . . . . 4060 1 337 . 1 1 49 49 GLN H H 1 7.23 0.01 . 1 . . . . . . . . 4060 1 338 . 1 1 49 49 GLN HA H 1 3.77 0.01 . 1 . . . . . . . . 4060 1 339 . 1 1 49 49 GLN HB2 H 1 2.32 0.01 . 1 . . . . . . . . 4060 1 340 . 1 1 49 49 GLN HB3 H 1 2.02 0.01 . 1 . . . . . . . . 4060 1 341 . 1 1 49 49 GLN C C 13 178.24 0.01 . 1 . . . . . . . . 4060 1 342 . 1 1 49 49 GLN CA C 13 59.37 0.01 . 1 . . . . . . . . 4060 1 343 . 1 1 49 49 GLN CB C 13 28.82 0.01 . 1 . . . . . . . . 4060 1 344 . 1 1 49 49 GLN N N 15 120.51 0.01 . 1 . . . . . . . . 4060 1 345 . 1 1 50 50 GLN H H 1 7.67 0.01 . 1 . . . . . . . . 4060 1 346 . 1 1 50 50 GLN HA H 1 4.01 0.01 . 1 . . . . . . . . 4060 1 347 . 1 1 50 50 GLN HB2 H 1 2.41 0.01 . 2 . . . . . . . . 4060 1 348 . 1 1 50 50 GLN HB3 H 1 2.04 0.01 . 2 . . . . . . . . 4060 1 349 . 1 1 50 50 GLN C C 13 179.15 0.01 . 1 . . . . . . . . 4060 1 350 . 1 1 50 50 GLN CA C 13 59.06 0.01 . 1 . . . . . . . . 4060 1 351 . 1 1 50 50 GLN CB C 13 29.55 0.01 . 1 . . . . . . . . 4060 1 352 . 1 1 50 50 GLN N N 15 120.45 0.01 . 1 . . . . . . . . 4060 1 353 . 1 1 51 51 GLY H H 1 8.27 0.01 . 1 . . . . . . . . 4060 1 354 . 1 1 51 51 GLY HA2 H 1 3.73 0.01 . 2 . . . . . . . . 4060 1 355 . 1 1 51 51 GLY HA3 H 1 3.44 0.01 . 2 . . . . . . . . 4060 1 356 . 1 1 51 51 GLY C C 13 174.68 0.01 . 1 . . . . . . . . 4060 1 357 . 1 1 51 51 GLY CA C 13 47.24 0.01 . 1 . . . . . . . . 4060 1 358 . 1 1 51 51 GLY N N 15 107.01 0.01 . 1 . . . . . . . . 4060 1 359 . 1 1 52 52 LEU H H 1 8.11 0.01 . 1 . . . . . . . . 4060 1 360 . 1 1 52 52 LEU HA H 1 3.92 0.01 . 1 . . . . . . . . 4060 1 361 . 1 1 52 52 LEU C C 13 178.74 0.01 . 1 . . . . . . . . 4060 1 362 . 1 1 52 52 LEU CA C 13 57.79 0.01 . 1 . . . . . . . . 4060 1 363 . 1 1 52 52 LEU CB C 13 40.65 0.01 . 1 . . . . . . . . 4060 1 364 . 1 1 52 52 LEU N N 15 120.45 0.01 . 1 . . . . . . . . 4060 1 365 . 1 1 53 53 ALA H H 1 7.74 0.01 . 1 . . . . . . . . 4060 1 366 . 1 1 53 53 ALA HA H 1 4.03 0.01 . 1 . . . . . . . . 4060 1 367 . 1 1 53 53 ALA HB1 H 1 1.50 0.01 . 1 . . . . . . . . 4060 1 368 . 1 1 53 53 ALA HB2 H 1 1.50 0.01 . 1 . . . . . . . . 4060 1 369 . 1 1 53 53 ALA HB3 H 1 1.50 0.01 . 1 . . . . . . . . 4060 1 370 . 1 1 53 53 ALA C C 13 179.56 0.01 . 1 . . . . . . . . 4060 1 371 . 1 1 53 53 ALA CA C 13 54.67 0.01 . 1 . . . . . . . . 4060 1 372 . 1 1 53 53 ALA CB C 13 18.22 0.01 . 1 . . . . . . . . 4060 1 373 . 1 1 53 53 ALA N N 15 119.20 0.01 . 1 . . . . . . . . 4060 1 374 . 1 1 54 54 ARG H H 1 7.20 0.01 . 1 . . . . . . . . 4060 1 375 . 1 1 54 54 ARG HA H 1 4.34 0.01 . 1 . . . . . . . . 4060 1 376 . 1 1 54 54 ARG HB2 H 1 1.93 0.01 . 2 . . . . . . . . 4060 1 377 . 1 1 54 54 ARG C C 13 178.64 0.01 . 1 . . . . . . . . 4060 1 378 . 1 1 54 54 ARG CA C 13 56.71 0.01 . 1 . . . . . . . . 4060 1 379 . 1 1 54 54 ARG CB C 13 31.25 0.01 . 1 . . . . . . . . 4060 1 380 . 1 1 54 54 ARG N N 15 112.95 0.01 . 1 . . . . . . . . 4060 1 381 . 1 1 55 55 LEU H H 1 7.52 0.01 . 1 . . . . . . . . 4060 1 382 . 1 1 55 55 LEU HA H 1 4.18 0.01 . 1 . . . . . . . . 4060 1 383 . 1 1 55 55 LEU C C 13 173.83 0.01 . 1 . . . . . . . . 4060 1 384 . 1 1 55 55 LEU CA C 13 59.19 0.01 . 1 . . . . . . . . 4060 1 385 . 1 1 55 55 LEU CB C 13 39.82 0.01 . 1 . . . . . . . . 4060 1 386 . 1 1 55 55 LEU N N 15 118.88 0.01 . 1 . . . . . . . . 4060 1 387 . 1 1 56 56 PRO HA H 1 3.55 0.01 . 1 . . . . . . . . 4060 1 388 . 1 1 56 56 PRO C C 13 179.66 0.01 . 1 . . . . . . . . 4060 1 389 . 1 1 56 56 PRO CA C 13 67.06 0.01 . 1 . . . . . . . . 4060 1 390 . 1 1 56 56 PRO CB C 13 30.83 0.01 . 1 . . . . . . . . 4060 1 391 . 1 1 57 57 ALA H H 1 8.01 0.01 . 1 . . . . . . . . 4060 1 392 . 1 1 57 57 ALA HA H 1 4.10 0.01 . 1 . . . . . . . . 4060 1 393 . 1 1 57 57 ALA HB1 H 1 1.42 0.01 . 1 . . . . . . . . 4060 1 394 . 1 1 57 57 ALA HB2 H 1 1.42 0.01 . 1 . . . . . . . . 4060 1 395 . 1 1 57 57 ALA HB3 H 1 1.42 0.01 . 1 . . . . . . . . 4060 1 396 . 1 1 57 57 ALA C C 13 180.57 0.01 . 1 . . . . . . . . 4060 1 397 . 1 1 57 57 ALA CA C 13 55.10 0.01 . 1 . . . . . . . . 4060 1 398 . 1 1 57 57 ALA CB C 13 18.53 0.01 . 1 . . . . . . . . 4060 1 399 . 1 1 57 57 ALA N N 15 117.90 0.01 . 1 . . . . . . . . 4060 1 400 . 1 1 58 58 LEU H H 1 7.49 0.01 . 1 . . . . . . . . 4060 1 401 . 1 1 58 58 LEU HA H 1 4.14 0.01 . 1 . . . . . . . . 4060 1 402 . 1 1 58 58 LEU HB2 H 1 2.22 0.01 . 2 . . . . . . . . 4060 1 403 . 1 1 58 58 LEU C C 13 180.27 0.01 . 1 . . . . . . . . 4060 1 404 . 1 1 58 58 LEU CA C 13 52.68 0.01 . 1 . . . . . . . . 4060 1 405 . 1 1 58 58 LEU N N 15 117.63 0.01 . 1 . . . . . . . . 4060 1 406 . 1 1 59 59 LEU H H 1 8.44 0.01 . 1 . . . . . . . . 4060 1 407 . 1 1 59 59 LEU HA H 1 3.79 0.01 . 1 . . . . . . . . 4060 1 408 . 1 1 59 59 LEU C C 13 179.86 0.01 . 1 . . . . . . . . 4060 1 409 . 1 1 59 59 LEU CA C 13 57.68 0.01 . 1 . . . . . . . . 4060 1 410 . 1 1 59 59 LEU CB C 13 40.60 0.01 . 1 . . . . . . . . 4060 1 411 . 1 1 59 59 LEU N N 15 117.95 0.01 . 1 . . . . . . . . 4060 1 412 . 1 1 60 60 LYS H H 1 7.60 0.01 . 1 . . . . . . . . 4060 1 413 . 1 1 60 60 LYS HA H 1 4.01 0.01 . 1 . . . . . . . . 4060 1 414 . 1 1 60 60 LYS HB2 H 1 1.83 0.01 . 2 . . . . . . . . 4060 1 415 . 1 1 60 60 LYS HB3 H 1 1.44 0.01 . 2 . . . . . . . . 4060 1 416 . 1 1 60 60 LYS C C 13 178.03 0.01 . 1 . . . . . . . . 4060 1 417 . 1 1 60 60 LYS CA C 13 58.71 0.01 . 1 . . . . . . . . 4060 1 418 . 1 1 60 60 LYS CB C 13 32.76 0.01 . 1 . . . . . . . . 4060 1 419 . 1 1 60 60 LYS N N 15 118.88 0.01 . 1 . . . . . . . . 4060 1 420 . 1 1 61 61 GLN H H 1 7.97 0.01 . 1 . . . . . . . . 4060 1 421 . 1 1 61 61 GLN HA H 1 3.92 0.01 . 1 . . . . . . . . 4060 1 422 . 1 1 61 61 GLN HB2 H 1 1.65 0.01 . 2 . . . . . . . . 4060 1 423 . 1 1 61 61 GLN HB3 H 1 1.50 0.01 . 2 . . . . . . . . 4060 1 424 . 1 1 61 61 GLN C C 13 177.63 0.01 . 1 . . . . . . . . 4060 1 425 . 1 1 61 61 GLN CA C 13 58.02 0.01 . 1 . . . . . . . . 4060 1 426 . 1 1 61 61 GLN CB C 13 29.37 0.01 . 1 . . . . . . . . 4060 1 427 . 1 1 61 61 GLN N N 15 115.13 0.01 . 1 . . . . . . . . 4060 1 428 . 1 1 62 62 HIS H H 1 7.92 0.01 . 1 . . . . . . . . 4060 1 429 . 1 1 62 62 HIS HA H 1 4.70 0.01 . 1 . . . . . . . . 4060 1 430 . 1 1 62 62 HIS HB2 H 1 3.02 0.01 . 2 . . . . . . . . 4060 1 431 . 1 1 62 62 HIS HB3 H 1 2.85 0.01 . 2 . . . . . . . . 4060 1 432 . 1 1 62 62 HIS C C 13 173.26 0.01 . 1 . . . . . . . . 4060 1 433 . 1 1 62 62 HIS CA C 13 55.94 0.01 . 1 . . . . . . . . 4060 1 434 . 1 1 62 62 HIS CB C 13 30.60 0.01 . 1 . . . . . . . . 4060 1 435 . 1 1 62 62 HIS N N 15 110.13 0.01 . 1 . . . . . . . . 4060 1 436 . 1 1 63 63 GLN H H 1 7.89 0.01 . 1 . . . . . . . . 4060 1 437 . 1 1 63 63 GLN HA H 1 4.13 0.01 . 1 . . . . . . . . 4060 1 438 . 1 1 63 63 GLN HB2 H 1 2.12 0.01 . 2 . . . . . . . . 4060 1 439 . 1 1 63 63 GLN HB3 H 1 1.97 0.01 . 2 . . . . . . . . 4060 1 440 . 1 1 63 63 GLN C C 13 172.71 0.01 . 1 . . . . . . . . 4060 1 441 . 1 1 63 63 GLN CA C 13 55.90 0.01 . 1 . . . . . . . . 4060 1 442 . 1 1 63 63 GLN CB C 13 28.20 0.01 . 1 . . . . . . . . 4060 1 443 . 1 1 63 63 GLN N N 15 113.88 0.01 . 1 . . . . . . . . 4060 1 444 . 1 1 64 64 PRO HA H 1 4.32 0.01 . 1 . . . . . . . . 4060 1 445 . 1 1 64 64 PRO C C 13 175.09 0.01 . 1 . . . . . . . . 4060 1 446 . 1 1 64 64 PRO CA C 13 62.54 0.01 . 1 . . . . . . . . 4060 1 447 . 1 1 65 65 ARG H H 1 8.34 0.01 . 1 . . . . . . . . 4060 1 448 . 1 1 65 65 ARG HA H 1 4.16 0.01 . 1 . . . . . . . . 4060 1 449 . 1 1 65 65 ARG C C 13 176.31 0.01 . 1 . . . . . . . . 4060 1 450 . 1 1 65 65 ARG CA C 13 56.49 0.01 . 1 . . . . . . . . 4060 1 451 . 1 1 65 65 ARG CB C 13 29.83 0.01 . 1 . . . . . . . . 4060 1 452 . 1 1 65 65 ARG N N 15 118.57 0.01 . 1 . . . . . . . . 4060 1 453 . 1 1 66 66 TRP H H 1 7.59 0.01 . 1 . . . . . . . . 4060 1 454 . 1 1 66 66 TRP HA H 1 5.60 0.01 . 1 . . . . . . . . 4060 1 455 . 1 1 66 66 TRP HB2 H 1 3.15 0.01 . 2 . . . . . . . . 4060 1 456 . 1 1 66 66 TRP HB3 H 1 3.02 0.01 . 2 . . . . . . . . 4060 1 457 . 1 1 66 66 TRP C C 13 175.39 0.01 . 1 . . . . . . . . 4060 1 458 . 1 1 66 66 TRP CA C 13 56.50 0.01 . 1 . . . . . . . . 4060 1 459 . 1 1 66 66 TRP CB C 13 32.59 0.01 . 1 . . . . . . . . 4060 1 460 . 1 1 66 66 TRP N N 15 115.13 0.01 . 1 . . . . . . . . 4060 1 461 . 1 1 67 67 VAL H H 1 8.47 0.01 . 1 . . . . . . . . 4060 1 462 . 1 1 67 67 VAL HA H 1 5.17 0.01 . 1 . . . . . . . . 4060 1 463 . 1 1 67 67 VAL HB H 1 1.81 0.01 . 1 . . . . . . . . 4060 1 464 . 1 1 67 67 VAL C C 13 173.97 0.01 . 1 . . . . . . . . 4060 1 465 . 1 1 67 67 VAL CA C 13 60.08 0.01 . 1 . . . . . . . . 4060 1 466 . 1 1 67 67 VAL CB C 13 34.98 0.01 . 1 . . . . . . . . 4060 1 467 . 1 1 67 67 VAL N N 15 120.76 0.01 . 1 . . . . . . . . 4060 1 468 . 1 1 68 68 LEU H H 1 9.30 0.01 . 1 . . . . . . . . 4060 1 469 . 1 1 68 68 LEU C C 13 173.77 0.01 . 1 . . . . . . . . 4060 1 470 . 1 1 68 68 LEU CA C 13 53.99 0.01 . 1 . . . . . . . . 4060 1 471 . 1 1 68 68 LEU CB C 13 43.61 0.01 . 1 . . . . . . . . 4060 1 472 . 1 1 68 68 LEU N N 15 128.89 0.01 . 1 . . . . . . . . 4060 1 473 . 1 1 69 69 VAL H H 1 9.16 0.01 . 1 . . . . . . . . 4060 1 474 . 1 1 69 69 VAL HA H 1 4.29 0.01 . 1 . . . . . . . . 4060 1 475 . 1 1 69 69 VAL HB H 1 2.23 0.01 . 1 . . . . . . . . 4060 1 476 . 1 1 69 69 VAL C C 13 174.07 0.01 . 1 . . . . . . . . 4060 1 477 . 1 1 69 69 VAL CA C 13 62.49 0.01 . 1 . . . . . . . . 4060 1 478 . 1 1 69 69 VAL CB C 13 32.96 0.01 . 1 . . . . . . . . 4060 1 479 . 1 1 69 69 VAL N N 15 127.95 0.01 . 1 . . . . . . . . 4060 1 480 . 1 1 70 70 GLU H H 1 8.83 0.01 . 1 . . . . . . . . 4060 1 481 . 1 1 70 70 GLU HA H 1 5.01 0.01 . 1 . . . . . . . . 4060 1 482 . 1 1 70 70 GLU HB2 H 1 2.30 0.01 . 1 . . . . . . . . 4060 1 483 . 1 1 70 70 GLU C C 13 171.74 0.01 . 1 . . . . . . . . 4060 1 484 . 1 1 70 70 GLU CA C 13 54.80 0.01 . 1 . . . . . . . . 4060 1 485 . 1 1 70 70 GLU N N 15 134.20 0.01 . 1 . . . . . . . . 4060 1 486 . 1 1 71 71 LEU H H 1 8.66 0.01 . 1 . . . . . . . . 4060 1 487 . 1 1 71 71 LEU HA H 1 4.62 0.01 . 1 . . . . . . . . 4060 1 488 . 1 1 71 71 LEU C C 13 177.35 0.01 . 1 . . . . . . . . 4060 1 489 . 1 1 71 71 LEU CA C 13 53.79 0.01 . 1 . . . . . . . . 4060 1 490 . 1 1 71 71 LEU CB C 13 50.41 0.01 . 1 . . . . . . . . 4060 1 491 . 1 1 71 71 LEU N N 15 117.01 0.01 . 1 . . . . . . . . 4060 1 492 . 1 1 72 72 GLY H H 1 8.74 0.01 . 1 . . . . . . . . 4060 1 493 . 1 1 72 72 GLY HA2 H 1 4.80 0.01 . 2 . . . . . . . . 4060 1 494 . 1 1 72 72 GLY HA3 H 1 3.86 0.01 . 2 . . . . . . . . 4060 1 495 . 1 1 72 72 GLY C C 13 176.31 0.01 . 1 . . . . . . . . 4060 1 496 . 1 1 72 72 GLY CA C 13 44.07 0.01 . 1 . . . . . . . . 4060 1 497 . 1 1 72 72 GLY N N 15 106.07 0.01 . 1 . . . . . . . . 4060 1 498 . 1 1 73 73 GLY H H 1 9.43 0.01 . 1 . . . . . . . . 4060 1 499 . 1 1 73 73 GLY HA2 H 1 4.14 0.01 . 2 . . . . . . . . 4060 1 500 . 1 1 73 73 GLY HA3 H 1 3.69 0.01 . 2 . . . . . . . . 4060 1 501 . 1 1 73 73 GLY C C 13 176.31 0.01 . 1 . . . . . . . . 4060 1 502 . 1 1 73 73 GLY CA C 13 47.14 0.01 . 1 . . . . . . . . 4060 1 503 . 1 1 73 73 GLY N N 15 111.07 0.01 . 1 . . . . . . . . 4060 1 504 . 1 1 74 74 ASN H H 1 8.39 0.01 . 1 . . . . . . . . 4060 1 505 . 1 1 74 74 ASN HA H 1 4.95 0.01 . 1 . . . . . . . . 4060 1 506 . 1 1 74 74 ASN HB2 H 1 2.83 0.01 . 2 . . . . . . . . 4060 1 507 . 1 1 74 74 ASN HB3 H 1 2.50 0.01 . 2 . . . . . . . . 4060 1 508 . 1 1 74 74 ASN C C 13 175.49 0.01 . 1 . . . . . . . . 4060 1 509 . 1 1 74 74 ASN CA C 13 53.53 0.01 . 1 . . . . . . . . 4060 1 510 . 1 1 74 74 ASN CB C 13 38.90 0.01 . 1 . . . . . . . . 4060 1 511 . 1 1 74 74 ASN N N 15 113.26 0.01 . 1 . . . . . . . . 4060 1 512 . 1 1 75 75 ASP H H 1 7.89 0.01 . 1 . . . . . . . . 4060 1 513 . 1 1 75 75 ASP HA H 1 3.82 0.01 . 1 . . . . . . . . 4060 1 514 . 1 1 75 75 ASP HB2 H 1 3.09 0.01 . 2 . . . . . . . . 4060 1 515 . 1 1 75 75 ASP C C 13 178.54 0.01 . 1 . . . . . . . . 4060 1 516 . 1 1 75 75 ASP CA C 13 58.09 0.01 . 1 . . . . . . . . 4060 1 517 . 1 1 75 75 ASP CB C 13 38.67 0.01 . 1 . . . . . . . . 4060 1 518 . 1 1 75 75 ASP N N 15 122.32 0.01 . 1 . . . . . . . . 4060 1 519 . 1 1 76 76 GLY H H 1 9.02 0.01 . 1 . . . . . . . . 4060 1 520 . 1 1 76 76 GLY HA2 H 1 3.64 0.01 . 2 . . . . . . . . 4060 1 521 . 1 1 76 76 GLY HA3 H 1 3.05 0.01 . 2 . . . . . . . . 4060 1 522 . 1 1 76 76 GLY C C 13 177.22 0.01 . 1 . . . . . . . . 4060 1 523 . 1 1 76 76 GLY CA C 13 46.96 0.01 . 1 . . . . . . . . 4060 1 524 . 1 1 76 76 GLY N N 15 108.57 0.01 . 1 . . . . . . . . 4060 1 525 . 1 1 77 77 LEU H H 1 7.47 0.01 . 1 . . . . . . . . 4060 1 526 . 1 1 77 77 LEU HA H 1 4.06 0.01 . 1 . . . . . . . . 4060 1 527 . 1 1 77 77 LEU HB2 H 1 1.80 0.01 . 2 . . . . . . . . 4060 1 528 . 1 1 77 77 LEU HB3 H 1 1.63 0.01 . 2 . . . . . . . . 4060 1 529 . 1 1 77 77 LEU C C 13 178.34 0.01 . 1 . . . . . . . . 4060 1 530 . 1 1 77 77 LEU CA C 13 56.80 0.01 . 1 . . . . . . . . 4060 1 531 . 1 1 77 77 LEU CB C 13 53.70 0.01 . 1 . . . . . . . . 4060 1 532 . 1 1 77 77 LEU N N 15 121.70 0.01 . 1 . . . . . . . . 4060 1 533 . 1 1 78 78 ARG H H 1 7.09 0.01 . 1 . . . . . . . . 4060 1 534 . 1 1 78 78 ARG HA H 1 4.36 0.01 . 1 . . . . . . . . 4060 1 535 . 1 1 78 78 ARG HB2 H 1 2.07 0.01 . 2 . . . . . . . . 4060 1 536 . 1 1 78 78 ARG HB3 H 1 1.58 0.01 . 2 . . . . . . . . 4060 1 537 . 1 1 78 78 ARG C C 13 176.10 0.01 . 1 . . . . . . . . 4060 1 538 . 1 1 78 78 ARG CA C 13 53.70 0.01 . 1 . . . . . . . . 4060 1 539 . 1 1 78 78 ARG CB C 13 29.46 0.01 . 1 . . . . . . . . 4060 1 540 . 1 1 78 78 ARG N N 15 114.51 0.01 . 1 . . . . . . . . 4060 1 541 . 1 1 79 79 GLY H H 1 7.63 0.01 . 1 . . . . . . . . 4060 1 542 . 1 1 79 79 GLY HA2 H 1 4.04 0.01 . 2 . . . . . . . . 4060 1 543 . 1 1 79 79 GLY HA3 H 1 3.67 0.01 . 2 . . . . . . . . 4060 1 544 . 1 1 79 79 GLY C C 13 177.93 0.01 . 1 . . . . . . . . 4060 1 545 . 1 1 79 79 GLY CA C 13 45.56 0.01 . 1 . . . . . . . . 4060 1 546 . 1 1 79 79 GLY N N 15 105.76 0.01 . 1 . . . . . . . . 4060 1 547 . 1 1 80 80 PHE H H 1 7.79 0.01 . 1 . . . . . . . . 4060 1 548 . 1 1 80 80 PHE HA H 1 4.73 0.01 . 1 . . . . . . . . 4060 1 549 . 1 1 80 80 PHE HB2 H 1 2.94 0.01 . 2 . . . . . . . . 4060 1 550 . 1 1 80 80 PHE HB3 H 1 2.89 0.01 . 2 . . . . . . . . 4060 1 551 . 1 1 80 80 PHE C C 13 178.03 0.01 . 1 . . . . . . . . 4060 1 552 . 1 1 80 80 PHE CA C 13 56.61 0.01 . 1 . . . . . . . . 4060 1 553 . 1 1 80 80 PHE CB C 13 38.38 0.01 . 1 . . . . . . . . 4060 1 554 . 1 1 80 80 PHE N N 15 118.57 0.01 . 1 . . . . . . . . 4060 1 555 . 1 1 81 81 GLN H H 1 9.39 0.01 . 1 . . . . . . . . 4060 1 556 . 1 1 81 81 GLN HA H 1 4.78 0.01 . 1 . . . . . . . . 4060 1 557 . 1 1 81 81 GLN HB2 H 1 1.92 0.01 . 1 . . . . . . . . 4060 1 558 . 1 1 81 81 GLN HB3 H 1 1.92 0.01 . 1 . . . . . . . . 4060 1 559 . 1 1 81 81 GLN C C 13 176.25 0.01 . 1 . . . . . . . . 4060 1 560 . 1 1 81 81 GLN CA C 13 54.37 0.01 . 1 . . . . . . . . 4060 1 561 . 1 1 81 81 GLN CB C 13 27.48 0.01 . 1 . . . . . . . . 4060 1 562 . 1 1 81 81 GLN N N 15 124.51 0.01 . 1 . . . . . . . . 4060 1 563 . 1 1 82 82 PRO HA H 1 4.00 0.01 . 1 . . . . . . . . 4060 1 564 . 1 1 82 82 PRO C C 13 177.02 0.01 . 1 . . . . . . . . 4060 1 565 . 1 1 82 82 PRO CA C 13 66.80 0.01 . 1 . . . . . . . . 4060 1 566 . 1 1 82 82 PRO CB C 13 31.43 0.01 . 1 . . . . . . . . 4060 1 567 . 1 1 83 83 GLN H H 1 8.99 0.01 . 1 . . . . . . . . 4060 1 568 . 1 1 83 83 GLN HA H 1 4.07 0.01 . 1 . . . . . . . . 4060 1 569 . 1 1 83 83 GLN HB2 H 1 2.03 0.01 . 2 . . . . . . . . 4060 1 570 . 1 1 83 83 GLN HB3 H 1 2.03 0.01 . 2 . . . . . . . . 4060 1 571 . 1 1 83 83 GLN C C 13 176.92 0.01 . 1 . . . . . . . . 4060 1 572 . 1 1 83 83 GLN CA C 13 59.10 0.01 . 1 . . . . . . . . 4060 1 573 . 1 1 83 83 GLN CB C 13 27.55 0.01 . 1 . . . . . . . . 4060 1 574 . 1 1 83 83 GLN N N 15 113.57 0.01 . 1 . . . . . . . . 4060 1 575 . 1 1 84 84 GLN H H 1 7.61 0.01 . 1 . . . . . . . . 4060 1 576 . 1 1 84 84 GLN HA H 1 4.18 0.01 . 1 . . . . . . . . 4060 1 577 . 1 1 84 84 GLN HB2 H 1 2.27 0.01 . 1 . . . . . . . . 4060 1 578 . 1 1 84 84 GLN HB3 H 1 2.05 0.01 . 1 . . . . . . . . 4060 1 579 . 1 1 84 84 GLN C C 13 179.05 0.01 . 1 . . . . . . . . 4060 1 580 . 1 1 84 84 GLN CA C 13 58.75 0.01 . 1 . . . . . . . . 4060 1 581 . 1 1 84 84 GLN CB C 13 28.44 0.01 . 1 . . . . . . . . 4060 1 582 . 1 1 84 84 GLN N N 15 118.57 0.01 . 1 . . . . . . . . 4060 1 583 . 1 1 85 85 THR H H 1 7.85 0.01 . 1 . . . . . . . . 4060 1 584 . 1 1 85 85 THR HA H 1 3.82 0.01 . 1 . . . . . . . . 4060 1 585 . 1 1 85 85 THR HB H 1 4.16 0.01 . 1 . . . . . . . . 4060 1 586 . 1 1 85 85 THR C C 13 175.49 0.01 . 1 . . . . . . . . 4060 1 587 . 1 1 85 85 THR CA C 13 68.32 0.01 . 1 . . . . . . . . 4060 1 588 . 1 1 85 85 THR N N 15 120.45 0.01 . 1 . . . . . . . . 4060 1 589 . 1 1 86 86 GLU H H 1 8.71 0.01 . 1 . . . . . . . . 4060 1 590 . 1 1 86 86 GLU HA H 1 3.50 0.01 . 1 . . . . . . . . 4060 1 591 . 1 1 86 86 GLU C C 13 177.04 0.01 . 1 . . . . . . . . 4060 1 592 . 1 1 86 86 GLU CA C 13 60.48 0.01 . 1 . . . . . . . . 4060 1 593 . 1 1 86 86 GLU CB C 13 28.97 0.01 . 1 . . . . . . . . 4060 1 594 . 1 1 86 86 GLU N N 15 119.88 0.01 . 1 . . . . . . . . 4060 1 595 . 1 1 87 87 GLN H H 1 7.84 0.01 . 1 . . . . . . . . 4060 1 596 . 1 1 87 87 GLN HA H 1 4.01 0.01 . 1 . . . . . . . . 4060 1 597 . 1 1 87 87 GLN HB2 H 1 2.21 0.01 . 2 . . . . . . . . 4060 1 598 . 1 1 87 87 GLN HB3 H 1 2.08 0.01 . 2 . . . . . . . . 4060 1 599 . 1 1 87 87 GLN C C 13 178.45 0.01 . 1 . . . . . . . . 4060 1 600 . 1 1 87 87 GLN CA C 13 58.44 0.01 . 1 . . . . . . . . 4060 1 601 . 1 1 87 87 GLN CB C 13 27.98 0.01 . 1 . . . . . . . . 4060 1 602 . 1 1 87 87 GLN N N 15 116.13 0.01 . 1 . . . . . . . . 4060 1 603 . 1 1 88 88 THR H H 1 8.11 0.01 . 1 . . . . . . . . 4060 1 604 . 1 1 88 88 THR HA H 1 3.89 0.01 . 1 . . . . . . . . 4060 1 605 . 1 1 88 88 THR HB H 1 4.23 0.01 . 1 . . . . . . . . 4060 1 606 . 1 1 88 88 THR CA C 13 66.68 0.01 . 1 . . . . . . . . 4060 1 607 . 1 1 88 88 THR CB C 13 67.91 0.01 . 1 . . . . . . . . 4060 1 608 . 1 1 88 88 THR N N 15 117.32 0.01 . 1 . . . . . . . . 4060 1 609 . 1 1 89 89 LEU H H 1 8.65 0.01 . 1 . . . . . . . . 4060 1 610 . 1 1 89 89 LEU HA H 1 3.82 0.01 . 1 . . . . . . . . 4060 1 611 . 1 1 89 89 LEU C C 13 178.54 0.01 . 1 . . . . . . . . 4060 1 612 . 1 1 89 89 LEU CA C 13 57.89 0.01 . 1 . . . . . . . . 4060 1 613 . 1 1 89 89 LEU CB C 13 42.46 0.01 . 1 . . . . . . . . 4060 1 614 . 1 1 89 89 LEU N N 15 120.13 0.01 . 1 . . . . . . . . 4060 1 615 . 1 1 90 90 ARG H H 1 8.50 0.01 . 1 . . . . . . . . 4060 1 616 . 1 1 90 90 ARG HA H 1 3.58 0.01 . 1 . . . . . . . . 4060 1 617 . 1 1 90 90 ARG HB2 H 1 2.02 0.01 . 1 . . . . . . . . 4060 1 618 . 1 1 90 90 ARG C C 13 177.22 0.01 . 1 . . . . . . . . 4060 1 619 . 1 1 90 90 ARG CA C 13 60.50 0.01 . 1 . . . . . . . . 4060 1 620 . 1 1 90 90 ARG CB C 13 29.70 0.01 . 1 . . . . . . . . 4060 1 621 . 1 1 90 90 ARG N N 15 118.88 0.01 . 1 . . . . . . . . 4060 1 622 . 1 1 91 91 GLN H H 1 7.46 0.01 . 1 . . . . . . . . 4060 1 623 . 1 1 91 91 GLN HA H 1 3.97 0.01 . 1 . . . . . . . . 4060 1 624 . 1 1 91 91 GLN HB2 H 1 2.32 0.01 . 2 . . . . . . . . 4060 1 625 . 1 1 91 91 GLN HB3 H 1 2.13 0.01 . 2 . . . . . . . . 4060 1 626 . 1 1 91 91 GLN C C 13 178.44 0.01 . 1 . . . . . . . . 4060 1 627 . 1 1 91 91 GLN CA C 13 58.75 0.01 . 1 . . . . . . . . 4060 1 628 . 1 1 91 91 GLN CB C 13 29.00 0.01 . 1 . . . . . . . . 4060 1 629 . 1 1 91 91 GLN N N 15 117.01 0.01 . 1 . . . . . . . . 4060 1 630 . 1 1 92 92 ILE H H 1 8.04 0.01 . 1 . . . . . . . . 4060 1 631 . 1 1 92 92 ILE HA H 1 3.40 0.01 . 1 . . . . . . . . 4060 1 632 . 1 1 92 92 ILE HB H 1 2.14 0.01 . 1 . . . . . . . . 4060 1 633 . 1 1 92 92 ILE C C 13 177.12 0.01 . 1 . . . . . . . . 4060 1 634 . 1 1 92 92 ILE CA C 13 65.97 0.01 . 1 . . . . . . . . 4060 1 635 . 1 1 92 92 ILE CB C 13 37.61 0.01 . 1 . . . . . . . . 4060 1 636 . 1 1 92 92 ILE N N 15 119.51 0.01 . 1 . . . . . . . . 4060 1 637 . 1 1 93 93 LEU H H 1 8.19 0.01 . 1 . . . . . . . . 4060 1 638 . 1 1 93 93 LEU HA H 1 3.42 0.01 . 1 . . . . . . . . 4060 1 639 . 1 1 93 93 LEU HB2 H 1 2.24 0.01 . 2 . . . . . . . . 4060 1 640 . 1 1 93 93 LEU HB3 H 1 1.95 0.01 . 2 . . . . . . . . 4060 1 641 . 1 1 93 93 LEU C C 13 178.64 0.01 . 1 . . . . . . . . 4060 1 642 . 1 1 93 93 LEU CA C 13 58.88 0.01 . 1 . . . . . . . . 4060 1 643 . 1 1 93 93 LEU CB C 13 39.58 0.01 . 1 . . . . . . . . 4060 1 644 . 1 1 93 93 LEU N N 15 118.57 0.01 . 1 . . . . . . . . 4060 1 645 . 1 1 94 94 GLN H H 1 8.21 0.01 . 1 . . . . . . . . 4060 1 646 . 1 1 94 94 GLN HA H 1 3.97 0.01 . 1 . . . . . . . . 4060 1 647 . 1 1 94 94 GLN HB2 H 1 2.30 0.01 . 2 . . . . . . . . 4060 1 648 . 1 1 94 94 GLN HB3 H 1 2.07 0.01 . 2 . . . . . . . . 4060 1 649 . 1 1 94 94 GLN C C 13 178.95 0.01 . 1 . . . . . . . . 4060 1 650 . 1 1 94 94 GLN CA C 13 59.02 0.01 . 1 . . . . . . . . 4060 1 651 . 1 1 94 94 GLN N N 15 117.01 0.01 . 1 . . . . . . . . 4060 1 652 . 1 1 95 95 ASP H H 1 8.45 0.01 . 1 . . . . . . . . 4060 1 653 . 1 1 95 95 ASP HA H 1 4.26 0.01 . 1 . . . . . . . . 4060 1 654 . 1 1 95 95 ASP HB2 H 1 3.12 0.01 . 1 . . . . . . . . 4060 1 655 . 1 1 95 95 ASP C C 13 178.13 0.01 . 1 . . . . . . . . 4060 1 656 . 1 1 95 95 ASP CA C 13 55.40 0.01 . 1 . . . . . . . . 4060 1 657 . 1 1 95 95 ASP CB C 13 36.69 0.01 . 1 . . . . . . . . 4060 1 658 . 1 1 95 95 ASP N N 15 118.88 0.01 . 1 . . . . . . . . 4060 1 659 . 1 1 96 96 VAL H H 1 8.27 0.01 . 1 . . . . . . . . 4060 1 660 . 1 1 96 96 VAL HA H 1 3.36 0.01 . 1 . . . . . . . . 4060 1 661 . 1 1 96 96 VAL HB H 1 2.04 0.01 . 1 . . . . . . . . 4060 1 662 . 1 1 96 96 VAL C C 13 177.42 0.01 . 1 . . . . . . . . 4060 1 663 . 1 1 96 96 VAL CA C 13 67.53 0.01 . 1 . . . . . . . . 4060 1 664 . 1 1 96 96 VAL CB C 13 31.69 0.01 . 1 . . . . . . . . 4060 1 665 . 1 1 96 96 VAL N N 15 119.20 0.01 . 1 . . . . . . . . 4060 1 666 . 1 1 97 97 LYS H H 1 8.04 0.01 . 1 . . . . . . . . 4060 1 667 . 1 1 97 97 LYS HA H 1 4.45 0.01 . 1 . . . . . . . . 4060 1 668 . 1 1 97 97 LYS HB2 H 1 1.95 0.01 . 2 . . . . . . . . 4060 1 669 . 1 1 97 97 LYS HB3 H 1 1.53 0.01 . 2 . . . . . . . . 4060 1 670 . 1 1 97 97 LYS C C 13 180.98 0.01 . 1 . . . . . . . . 4060 1 671 . 1 1 97 97 LYS CA C 13 59.50 0.01 . 1 . . . . . . . . 4060 1 672 . 1 1 97 97 LYS CB C 13 31.59 0.01 . 1 . . . . . . . . 4060 1 673 . 1 1 97 97 LYS N N 15 117.01 0.01 . 1 . . . . . . . . 4060 1 674 . 1 1 98 98 ALA H H 1 8.39 0.01 . 1 . . . . . . . . 4060 1 675 . 1 1 98 98 ALA HA H 1 4.22 0.01 . 1 . . . . . . . . 4060 1 676 . 1 1 98 98 ALA HB1 H 1 1.50 0.01 . 1 . . . . . . . . 4060 1 677 . 1 1 98 98 ALA HB2 H 1 1.50 0.01 . 1 . . . . . . . . 4060 1 678 . 1 1 98 98 ALA HB3 H 1 1.50 0.01 . 1 . . . . . . . . 4060 1 679 . 1 1 98 98 ALA C C 13 177.83 0.01 . 1 . . . . . . . . 4060 1 680 . 1 1 98 98 ALA CA C 13 54.14 0.01 . 1 . . . . . . . . 4060 1 681 . 1 1 98 98 ALA CB C 13 18.32 0.01 . 1 . . . . . . . . 4060 1 682 . 1 1 98 98 ALA N N 15 121.38 0.01 . 1 . . . . . . . . 4060 1 683 . 1 1 99 99 ALA H H 1 7.30 0.01 . 1 . . . . . . . . 4060 1 684 . 1 1 99 99 ALA HA H 1 4.45 0.01 . 1 . . . . . . . . 4060 1 685 . 1 1 99 99 ALA HB1 H 1 1.44 0.01 . 1 . . . . . . . . 4060 1 686 . 1 1 99 99 ALA HB2 H 1 1.44 0.01 . 1 . . . . . . . . 4060 1 687 . 1 1 99 99 ALA HB3 H 1 1.44 0.01 . 1 . . . . . . . . 4060 1 688 . 1 1 99 99 ALA C C 13 176.10 0.01 . 1 . . . . . . . . 4060 1 689 . 1 1 99 99 ALA CA C 13 51.10 0.01 . 1 . . . . . . . . 4060 1 690 . 1 1 99 99 ALA CB C 13 19.20 0.01 . 1 . . . . . . . . 4060 1 691 . 1 1 99 99 ALA N N 15 119.51 0.01 . 1 . . . . . . . . 4060 1 692 . 1 1 100 100 ASN H H 1 8.14 0.01 . 1 . . . . . . . . 4060 1 693 . 1 1 100 100 ASN HA H 1 4.29 0.01 . 1 . . . . . . . . 4060 1 694 . 1 1 100 100 ASN HB2 H 1 3.06 0.01 . 2 . . . . . . . . 4060 1 695 . 1 1 100 100 ASN HB3 H 1 2.81 0.01 . 2 . . . . . . . . 4060 1 696 . 1 1 100 100 ASN C C 13 173.06 0.01 . 1 . . . . . . . . 4060 1 697 . 1 1 100 100 ASN CA C 13 54.24 0.01 . 1 . . . . . . . . 4060 1 698 . 1 1 100 100 ASN CB C 13 36.55 0.01 . 1 . . . . . . . . 4060 1 699 . 1 1 100 100 ASN N N 15 112.95 0.01 . 1 . . . . . . . . 4060 1 700 . 1 1 101 101 ALA H H 1 7.42 0.01 . 1 . . . . . . . . 4060 1 701 . 1 1 101 101 ALA HA H 1 4.58 0.01 . 1 . . . . . . . . 4060 1 702 . 1 1 101 101 ALA HB1 H 1 0.90 0.01 . 1 . . . . . . . . 4060 1 703 . 1 1 101 101 ALA HB2 H 1 0.90 0.01 . 1 . . . . . . . . 4060 1 704 . 1 1 101 101 ALA HB3 H 1 0.90 0.01 . 1 . . . . . . . . 4060 1 705 . 1 1 101 101 ALA C C 13 175.49 0.01 . 1 . . . . . . . . 4060 1 706 . 1 1 101 101 ALA CA C 13 49.22 0.01 . 1 . . . . . . . . 4060 1 707 . 1 1 101 101 ALA CB C 13 21.65 0.01 . 1 . . . . . . . . 4060 1 708 . 1 1 101 101 ALA N N 15 118.26 0.01 . 1 . . . . . . . . 4060 1 709 . 1 1 102 102 GLU H H 1 8.18 0.01 . 1 . . . . . . . . 4060 1 710 . 1 1 102 102 GLU HA H 1 5.04 0.01 . 1 . . . . . . . . 4060 1 711 . 1 1 102 102 GLU HB2 H 1 2.10 0.01 . 2 . . . . . . . . 4060 1 712 . 1 1 102 102 GLU HB3 H 1 2.10 0.01 . 2 . . . . . . . . 4060 1 713 . 1 1 102 102 GLU C C 13 174.49 0.01 . 1 . . . . . . . . 4060 1 714 . 1 1 102 102 GLU CA C 13 51.90 0.01 . 1 . . . . . . . . 4060 1 715 . 1 1 102 102 GLU CB C 13 30.87 0.01 . 1 . . . . . . . . 4060 1 716 . 1 1 102 102 GLU N N 15 120.45 0.01 . 1 . . . . . . . . 4060 1 717 . 1 1 103 103 PRO HA H 1 5.12 0.01 . 1 . . . . . . . . 4060 1 718 . 1 1 103 103 PRO C C 13 174.27 0.01 . 1 . . . . . . . . 4060 1 719 . 1 1 103 103 PRO CA C 13 61.08 0.01 . 1 . . . . . . . . 4060 1 720 . 1 1 103 103 PRO CB C 13 31.83 0.01 . 1 . . . . . . . . 4060 1 721 . 1 1 104 104 LEU H H 1 8.91 0.01 . 1 . . . . . . . . 4060 1 722 . 1 1 104 104 LEU HA H 1 4.60 0.01 . 1 . . . . . . . . 4060 1 723 . 1 1 104 104 LEU HB2 H 1 1.82 0.01 . 2 . . . . . . . . 4060 1 724 . 1 1 104 104 LEU HB3 H 1 1.12 0.01 . 2 . . . . . . . . 4060 1 725 . 1 1 104 104 LEU C C 13 175.09 0.01 . 1 . . . . . . . . 4060 1 726 . 1 1 104 104 LEU CA C 13 53.37 0.01 . 1 . . . . . . . . 4060 1 727 . 1 1 104 104 LEU CB C 13 43.90 0.01 . 1 . . . . . . . . 4060 1 728 . 1 1 104 104 LEU N N 15 119.20 0.01 . 1 . . . . . . . . 4060 1 729 . 1 1 105 105 LEU H H 1 8.45 0.01 . 1 . . . . . . . . 4060 1 730 . 1 1 105 105 LEU HA H 1 4.82 0.01 . 1 . . . . . . . . 4060 1 731 . 1 1 105 105 LEU HB2 H 1 2.08 0.01 . 2 . . . . . . . . 4060 1 732 . 1 1 105 105 LEU HB3 H 1 1.02 0.01 . 2 . . . . . . . . 4060 1 733 . 1 1 105 105 LEU C C 13 173.87 0.01 . 1 . . . . . . . . 4060 1 734 . 1 1 105 105 LEU CA C 13 53.90 0.01 . 1 . . . . . . . . 4060 1 735 . 1 1 105 105 LEU CB C 13 45.49 0.01 . 1 . . . . . . . . 4060 1 736 . 1 1 105 105 LEU N N 15 124.51 0.01 . 1 . . . . . . . . 4060 1 737 . 1 1 106 106 MET H H 1 8.04 0.01 . 1 . . . . . . . . 4060 1 738 . 1 1 106 106 MET HA H 1 4.80 0.01 . 1 . . . . . . . . 4060 1 739 . 1 1 106 106 MET HB2 H 1 2.06 0.01 . 1 . . . . . . . . 4060 1 740 . 1 1 106 106 MET C C 13 174.03 0.01 . 1 . . . . . . . . 4060 1 741 . 1 1 106 106 MET CA C 13 54.71 0.01 . 1 . . . . . . . . 4060 1 742 . 1 1 106 106 MET CB C 13 35.14 0.01 . 1 . . . . . . . . 4060 1 743 . 1 1 106 106 MET N N 15 124.51 0.01 . 1 . . . . . . . . 4060 1 744 . 1 1 107 107 GLN H H 1 8.59 0.01 . 1 . . . . . . . . 4060 1 745 . 1 1 107 107 GLN HA H 1 3.06 0.01 . 1 . . . . . . . . 4060 1 746 . 1 1 107 107 GLN C C 13 172.26 0.01 . 1 . . . . . . . . 4060 1 747 . 1 1 107 107 GLN CA C 13 56.54 0.01 . 1 . . . . . . . . 4060 1 748 . 1 1 107 107 GLN N N 15 125.82 0.01 . 1 . . . . . . . . 4060 1 749 . 1 1 108 108 ILE HA H 1 3.01 0.01 . 1 . . . . . . . . 4060 1 750 . 1 1 108 108 ILE HB H 1 1.53 0.01 . 1 . . . . . . . . 4060 1 751 . 1 1 108 108 ILE CA C 13 56.53 0.01 . 1 . . . . . . . . 4060 1 752 . 1 1 108 108 ILE CB C 13 36.64 0.01 . 1 . . . . . . . . 4060 1 753 . 1 1 109 109 ARG HA H 1 3.50 0.01 . 1 . . . . . . . . 4060 1 754 . 1 1 109 109 ARG C C 13 177.12 0.01 . 1 . . . . . . . . 4060 1 755 . 1 1 109 109 ARG CA C 13 65.13 0.01 . 1 . . . . . . . . 4060 1 756 . 1 1 109 109 ARG CB C 13 31.03 0.01 . 1 . . . . . . . . 4060 1 757 . 1 1 110 110 LEU H H 1 7.21 0.01 . 1 . . . . . . . . 4060 1 758 . 1 1 110 110 LEU HA H 1 4.25 0.01 . 1 . . . . . . . . 4060 1 759 . 1 1 110 110 LEU HB2 H 1 1.67 0.01 . 2 . . . . . . . . 4060 1 760 . 1 1 110 110 LEU HB3 H 1 1.27 0.01 . 2 . . . . . . . . 4060 1 761 . 1 1 110 110 LEU C C 13 178.03 0.01 . 1 . . . . . . . . 4060 1 762 . 1 1 110 110 LEU CA C 13 55.74 0.01 . 1 . . . . . . . . 4060 1 763 . 1 1 110 110 LEU CB C 13 42.43 0.01 . 1 . . . . . . . . 4060 1 764 . 1 1 110 110 LEU N N 15 114.51 0.01 . 1 . . . . . . . . 4060 1 765 . 1 1 111 111 PRO HA H 1 4.26 0.01 . 1 . . . . . . . . 4060 1 766 . 1 1 111 111 PRO C C 13 176.61 0.01 . 1 . . . . . . . . 4060 1 767 . 1 1 111 111 PRO CA C 13 62.21 0.01 . 1 . . . . . . . . 4060 1 768 . 1 1 111 111 PRO CB C 13 31.56 0.01 . 1 . . . . . . . . 4060 1 769 . 1 1 112 112 ALA H H 1 8.10 0.01 . 1 . . . . . . . . 4060 1 770 . 1 1 112 112 ALA HA H 1 3.94 0.01 . 1 . . . . . . . . 4060 1 771 . 1 1 112 112 ALA HB1 H 1 1.19 0.01 . 2 . . . . . . . . 4060 1 772 . 1 1 112 112 ALA HB2 H 1 1.19 0.01 . 2 . . . . . . . . 4060 1 773 . 1 1 112 112 ALA HB3 H 1 1.19 0.01 . 2 . . . . . . . . 4060 1 774 . 1 1 112 112 ALA C C 13 178.13 0.01 . 1 . . . . . . . . 4060 1 775 . 1 1 112 112 ALA CA C 13 53.21 0.01 . 1 . . . . . . . . 4060 1 776 . 1 1 112 112 ALA CB C 13 18.59 0.01 . 1 . . . . . . . . 4060 1 777 . 1 1 112 112 ALA N N 15 122.01 0.01 . 1 . . . . . . . . 4060 1 778 . 1 1 113 113 ASN H H 1 8.18 0.01 . 1 . . . . . . . . 4060 1 779 . 1 1 113 113 ASN HA H 1 4.41 0.01 . 1 . . . . . . . . 4060 1 780 . 1 1 113 113 ASN HB2 H 1 2.64 0.01 . 2 . . . . . . . . 4060 1 781 . 1 1 113 113 ASN HB3 H 1 2.62 0.01 . 2 . . . . . . . . 4060 1 782 . 1 1 113 113 ASN C C 13 175.60 0.01 . 1 . . . . . . . . 4060 1 783 . 1 1 113 113 ASN CA C 13 54.00 0.01 . 1 . . . . . . . . 4060 1 784 . 1 1 113 113 ASN CB C 13 37.01 0.01 . 1 . . . . . . . . 4060 1 785 . 1 1 113 113 ASN N N 15 112.32 0.01 . 1 . . . . . . . . 4060 1 786 . 1 1 114 114 TYR H H 1 7.68 0.01 . 1 . . . . . . . . 4060 1 787 . 1 1 114 114 TYR HA H 1 4.46 0.01 . 1 . . . . . . . . 4060 1 788 . 1 1 114 114 TYR HB2 H 1 3.05 0.01 . 2 . . . . . . . . 4060 1 789 . 1 1 114 114 TYR HB3 H 1 2.85 0.01 . 2 . . . . . . . . 4060 1 790 . 1 1 114 114 TYR C C 13 176.81 0.01 . 1 . . . . . . . . 4060 1 791 . 1 1 114 114 TYR CA C 13 57.47 0.01 . 1 . . . . . . . . 4060 1 792 . 1 1 114 114 TYR CB C 13 37.74 0.01 . 1 . . . . . . . . 4060 1 793 . 1 1 114 114 TYR N N 15 119.82 0.01 . 1 . . . . . . . . 4060 1 794 . 1 1 115 115 GLY H H 1 7.92 0.01 . 1 . . . . . . . . 4060 1 795 . 1 1 115 115 GLY HA2 H 1 4.37 0.01 . 2 . . . . . . . . 4060 1 796 . 1 1 115 115 GLY HA3 H 1 3.86 0.01 . 2 . . . . . . . . 4060 1 797 . 1 1 115 115 GLY C C 13 173.66 0.01 . 1 . . . . . . . . 4060 1 798 . 1 1 115 115 GLY CA C 13 44.43 0.01 . 1 . . . . . . . . 4060 1 799 . 1 1 115 115 GLY N N 15 106.70 0.01 . 1 . . . . . . . . 4060 1 800 . 1 1 116 116 ARG H H 1 8.43 0.01 . 1 . . . . . . . . 4060 1 801 . 1 1 116 116 ARG HA H 1 4.06 0.01 . 1 . . . . . . . . 4060 1 802 . 1 1 116 116 ARG C C 13 178.03 0.01 . 1 . . . . . . . . 4060 1 803 . 1 1 116 116 ARG CA C 13 59.57 0.01 . 1 . . . . . . . . 4060 1 804 . 1 1 116 116 ARG CB C 13 30.51 0.01 . 1 . . . . . . . . 4060 1 805 . 1 1 116 116 ARG N N 15 120.45 0.01 . 1 . . . . . . . . 4060 1 806 . 1 1 117 117 ARG H H 1 8.48 0.01 . 1 . . . . . . . . 4060 1 807 . 1 1 117 117 ARG HA H 1 4.61 0.01 . 1 . . . . . . . . 4060 1 808 . 1 1 117 117 ARG C C 13 179.35 0.01 . 1 . . . . . . . . 4060 1 809 . 1 1 117 117 ARG CA C 13 59.41 0.01 . 1 . . . . . . . . 4060 1 810 . 1 1 117 117 ARG CB C 13 29.43 0.01 . 1 . . . . . . . . 4060 1 811 . 1 1 117 117 ARG N N 15 117.95 0.01 . 1 . . . . . . . . 4060 1 812 . 1 1 118 118 TYR H H 1 8.45 0.01 . 1 . . . . . . . . 4060 1 813 . 1 1 118 118 TYR HA H 1 4.09 0.01 . 1 . . . . . . . . 4060 1 814 . 1 1 118 118 TYR HB2 H 1 3.07 0.01 . 2 . . . . . . . . 4060 1 815 . 1 1 118 118 TYR HB3 H 1 2.86 0.01 . 2 . . . . . . . . 4060 1 816 . 1 1 118 118 TYR C C 13 176.81 0.01 . 1 . . . . . . . . 4060 1 817 . 1 1 118 118 TYR CA C 13 61.68 0.01 . 1 . . . . . . . . 4060 1 818 . 1 1 118 118 TYR CB C 13 38.22 0.01 . 1 . . . . . . . . 4060 1 819 . 1 1 118 118 TYR N N 15 120.13 0.01 . 1 . . . . . . . . 4060 1 820 . 1 1 119 119 ASN H H 1 8.52 0.01 . 1 . . . . . . . . 4060 1 821 . 1 1 119 119 ASN HA H 1 4.29 0.01 . 1 . . . . . . . . 4060 1 822 . 1 1 119 119 ASN HB2 H 1 2.97 0.01 . 2 . . . . . . . . 4060 1 823 . 1 1 119 119 ASN HB3 H 1 2.83 0.01 . 2 . . . . . . . . 4060 1 824 . 1 1 119 119 ASN C C 13 178.74 0.01 . 1 . . . . . . . . 4060 1 825 . 1 1 119 119 ASN CA C 13 56.95 0.01 . 1 . . . . . . . . 4060 1 826 . 1 1 119 119 ASN CB C 13 38.05 0.01 . 1 . . . . . . . . 4060 1 827 . 1 1 119 119 ASN N N 15 117.32 0.01 . 1 . . . . . . . . 4060 1 828 . 1 1 120 120 GLU H H 1 8.65 0.01 . 1 . . . . . . . . 4060 1 829 . 1 1 120 120 GLU HA H 1 4.08 0.01 . 1 . . . . . . . . 4060 1 830 . 1 1 120 120 GLU HB2 H 1 2.12 0.01 . 2 . . . . . . . . 4060 1 831 . 1 1 120 120 GLU HB3 H 1 2.12 0.01 . 2 . . . . . . . . 4060 1 832 . 1 1 120 120 GLU C C 13 178.64 0.01 . 1 . . . . . . . . 4060 1 833 . 1 1 120 120 GLU CA C 13 55.16 0.01 . 1 . . . . . . . . 4060 1 834 . 1 1 120 120 GLU CB C 13 32.06 0.01 . 1 . . . . . . . . 4060 1 835 . 1 1 120 120 GLU N N 15 119.20 0.01 . 1 . . . . . . . . 4060 1 836 . 1 1 121 121 ALA H H 1 7.54 0.01 . 1 . . . . . . . . 4060 1 837 . 1 1 121 121 ALA HA H 1 4.13 0.01 . 1 . . . . . . . . 4060 1 838 . 1 1 121 121 ALA HB1 H 1 1.44 0.01 . 1 . . . . . . . . 4060 1 839 . 1 1 121 121 ALA HB2 H 1 1.44 0.01 . 1 . . . . . . . . 4060 1 840 . 1 1 121 121 ALA HB3 H 1 1.44 0.01 . 1 . . . . . . . . 4060 1 841 . 1 1 121 121 ALA C C 13 179.66 0.01 . 1 . . . . . . . . 4060 1 842 . 1 1 121 121 ALA CA C 13 54.51 0.01 . 1 . . . . . . . . 4060 1 843 . 1 1 121 121 ALA CB C 13 18.25 0.01 . 1 . . . . . . . . 4060 1 844 . 1 1 121 121 ALA N N 15 121.01 0.01 . 1 . . . . . . . . 4060 1 845 . 1 1 122 122 PHE H H 1 9.09 0.01 . 1 . . . . . . . . 4060 1 846 . 1 1 122 122 PHE HA H 1 3.92 0.01 . 1 . . . . . . . . 4060 1 847 . 1 1 122 122 PHE HB2 H 1 2.86 0.01 . 2 . . . . . . . . 4060 1 848 . 1 1 122 122 PHE HB3 H 1 2.36 0.01 . 2 . . . . . . . . 4060 1 849 . 1 1 122 122 PHE C C 13 177.02 0.01 . 1 . . . . . . . . 4060 1 850 . 1 1 122 122 PHE CA C 13 61.12 0.01 . 1 . . . . . . . . 4060 1 851 . 1 1 122 122 PHE CB C 13 40.37 0.01 . 1 . . . . . . . . 4060 1 852 . 1 1 122 122 PHE N N 15 117.63 0.01 . 1 . . . . . . . . 4060 1 853 . 1 1 123 123 SER H H 1 8.41 0.01 . 1 . . . . . . . . 4060 1 854 . 1 1 123 123 SER HA H 1 4.11 0.01 . 1 . . . . . . . . 4060 1 855 . 1 1 123 123 SER HB2 H 1 1.99 0.01 . 1 . . . . . . . . 4060 1 856 . 1 1 123 123 SER C C 13 176.51 0.01 . 1 . . . . . . . . 4060 1 857 . 1 1 123 123 SER CA C 13 62.52 0.01 . 1 . . . . . . . . 4060 1 858 . 1 1 123 123 SER CB C 13 57.22 0.01 . 1 . . . . . . . . 4060 1 859 . 1 1 123 123 SER N N 15 111.70 0.01 . 1 . . . . . . . . 4060 1 860 . 1 1 124 124 ALA H H 1 7.20 0.01 . 1 . . . . . . . . 4060 1 861 . 1 1 124 124 ALA HA H 1 4.16 0.01 . 1 . . . . . . . . 4060 1 862 . 1 1 124 124 ALA HB1 H 1 1.49 0.01 . 1 . . . . . . . . 4060 1 863 . 1 1 124 124 ALA HB2 H 1 1.49 0.01 . 1 . . . . . . . . 4060 1 864 . 1 1 124 124 ALA HB3 H 1 1.49 0.01 . 1 . . . . . . . . 4060 1 865 . 1 1 124 124 ALA C C 13 178.64 0.01 . 1 . . . . . . . . 4060 1 866 . 1 1 124 124 ALA CA C 13 53.38 0.01 . 1 . . . . . . . . 4060 1 867 . 1 1 124 124 ALA CB C 13 18.36 0.01 . 1 . . . . . . . . 4060 1 868 . 1 1 124 124 ALA N N 15 118.88 0.01 . 1 . . . . . . . . 4060 1 869 . 1 1 125 125 ILE H H 1 7.46 0.01 . 1 . . . . . . . . 4060 1 870 . 1 1 125 125 ILE HA H 1 3.32 0.01 . 1 . . . . . . . . 4060 1 871 . 1 1 125 125 ILE HB H 1 1.35 0.01 . 1 . . . . . . . . 4060 1 872 . 1 1 125 125 ILE C C 13 176.51 0.01 . 1 . . . . . . . . 4060 1 873 . 1 1 125 125 ILE CA C 13 65.16 0.01 . 1 . . . . . . . . 4060 1 874 . 1 1 125 125 ILE CB C 13 38.12 0.01 . 1 . . . . . . . . 4060 1 875 . 1 1 125 125 ILE N N 15 116.38 0.01 . 1 . . . . . . . . 4060 1 876 . 1 1 126 126 TYR H H 1 6.70 0.01 . 1 . . . . . . . . 4060 1 877 . 1 1 126 126 TYR HA H 1 3.84 0.01 . 1 . . . . . . . . 4060 1 878 . 1 1 126 126 TYR HB2 H 1 3.13 0.01 . 2 . . . . . . . . 4060 1 879 . 1 1 126 126 TYR HB3 H 1 2.69 0.01 . 2 . . . . . . . . 4060 1 880 . 1 1 126 126 TYR C C 13 174.29 0.01 . 1 . . . . . . . . 4060 1 881 . 1 1 126 126 TYR CA C 13 64.21 0.01 . 1 . . . . . . . . 4060 1 882 . 1 1 126 126 TYR CB C 13 35.78 0.01 . 1 . . . . . . . . 4060 1 883 . 1 1 126 126 TYR N N 15 113.26 0.01 . 1 . . . . . . . . 4060 1 884 . 1 1 127 127 PRO HA H 1 4.15 0.01 . 1 . . . . . . . . 4060 1 885 . 1 1 127 127 PRO C C 13 179.15 0.01 . 1 . . . . . . . . 4060 1 886 . 1 1 127 127 PRO CA C 13 65.33 0.01 . 1 . . . . . . . . 4060 1 887 . 1 1 127 127 PRO CB C 13 30.30 0.01 . 1 . . . . . . . . 4060 1 888 . 1 1 128 128 LYS H H 1 6.84 0.01 . 1 . . . . . . . . 4060 1 889 . 1 1 128 128 LYS HA H 1 3.99 0.01 . 1 . . . . . . . . 4060 1 890 . 1 1 128 128 LYS HB2 H 1 1.85 0.01 . 1 . . . . . . . . 4060 1 891 . 1 1 128 128 LYS C C 13 179.35 0.01 . 1 . . . . . . . . 4060 1 892 . 1 1 128 128 LYS CA C 13 59.76 0.01 . 1 . . . . . . . . 4060 1 893 . 1 1 128 128 LYS CB C 13 32.17 0.01 . 1 . . . . . . . . 4060 1 894 . 1 1 128 128 LYS N N 15 117.01 0.01 . 1 . . . . . . . . 4060 1 895 . 1 1 129 129 LEU H H 1 8.30 0.01 . 1 . . . . . . . . 4060 1 896 . 1 1 129 129 LEU HA H 1 4.18 0.01 . 1 . . . . . . . . 4060 1 897 . 1 1 129 129 LEU HB2 H 1 1.74 0.01 . 2 . . . . . . . . 4060 1 898 . 1 1 129 129 LEU HB3 H 1 1.14 0.01 . 2 . . . . . . . . 4060 1 899 . 1 1 129 129 LEU C C 13 176.71 0.01 . 1 . . . . . . . . 4060 1 900 . 1 1 129 129 LEU CA C 13 57.38 0.01 . 1 . . . . . . . . 4060 1 901 . 1 1 129 129 LEU CB C 13 42.18 0.01 . 1 . . . . . . . . 4060 1 902 . 1 1 129 129 LEU N N 15 118.88 0.01 . 1 . . . . . . . . 4060 1 903 . 1 1 130 130 ALA H H 1 8.33 0.01 . 1 . . . . . . . . 4060 1 904 . 1 1 130 130 ALA HA H 1 4.04 0.01 . 1 . . . . . . . . 4060 1 905 . 1 1 130 130 ALA HB1 H 1 2.56 0.01 . 1 . . . . . . . . 4060 1 906 . 1 1 130 130 ALA HB2 H 1 2.56 0.01 . 1 . . . . . . . . 4060 1 907 . 1 1 130 130 ALA HB3 H 1 2.56 0.01 . 1 . . . . . . . . 4060 1 908 . 1 1 130 130 ALA C C 13 179.86 0.01 . 1 . . . . . . . . 4060 1 909 . 1 1 130 130 ALA CA C 13 55.49 0.01 . 1 . . . . . . . . 4060 1 910 . 1 1 130 130 ALA CB C 13 18.25 0.01 . 1 . . . . . . . . 4060 1 911 . 1 1 130 130 ALA N N 15 120.76 0.01 . 1 . . . . . . . . 4060 1 912 . 1 1 131 131 LYS H H 1 7.65 0.01 . 1 . . . . . . . . 4060 1 913 . 1 1 131 131 LYS HA H 1 4.23 0.01 . 1 . . . . . . . . 4060 1 914 . 1 1 131 131 LYS HB2 H 1 1.94 0.01 . 2 . . . . . . . . 4060 1 915 . 1 1 131 131 LYS HB3 H 1 1.61 0.01 . 2 . . . . . . . . 4060 1 916 . 1 1 131 131 LYS C C 13 179.35 0.01 . 1 . . . . . . . . 4060 1 917 . 1 1 131 131 LYS CA C 13 58.48 0.01 . 1 . . . . . . . . 4060 1 918 . 1 1 131 131 LYS CB C 13 32.51 0.01 . 1 . . . . . . . . 4060 1 919 . 1 1 131 131 LYS N N 15 115.45 0.01 . 1 . . . . . . . . 4060 1 920 . 1 1 132 132 GLU H H 1 8.27 0.01 . 1 . . . . . . . . 4060 1 921 . 1 1 132 132 GLU HA H 1 3.83 0.01 . 1 . . . . . . . . 4060 1 922 . 1 1 132 132 GLU HB2 H 1 1.61 0.01 . 2 . . . . . . . . 4060 1 923 . 1 1 132 132 GLU HB3 H 1 1.61 0.01 . 2 . . . . . . . . 4060 1 924 . 1 1 132 132 GLU C C 13 178.03 0.01 . 1 . . . . . . . . 4060 1 925 . 1 1 132 132 GLU CA C 13 59.07 0.01 . 1 . . . . . . . . 4060 1 926 . 1 1 132 132 GLU CB C 13 29.73 0.01 . 1 . . . . . . . . 4060 1 927 . 1 1 132 132 GLU N N 15 119.82 0.01 . 1 . . . . . . . . 4060 1 928 . 1 1 133 133 PHE H H 1 8.07 0.01 . 1 . . . . . . . . 4060 1 929 . 1 1 133 133 PHE HA H 1 4.30 0.01 . 1 . . . . . . . . 4060 1 930 . 1 1 133 133 PHE HB2 H 1 3.15 0.01 . 2 . . . . . . . . 4060 1 931 . 1 1 133 133 PHE HB3 H 1 2.77 0.01 . 2 . . . . . . . . 4060 1 932 . 1 1 133 133 PHE C C 13 174.27 0.01 . 1 . . . . . . . . 4060 1 933 . 1 1 133 133 PHE CA C 13 59.00 0.01 . 1 . . . . . . . . 4060 1 934 . 1 1 133 133 PHE CB C 13 40.37 0.01 . 1 . . . . . . . . 4060 1 935 . 1 1 133 133 PHE N N 15 112.01 0.01 . 1 . . . . . . . . 4060 1 936 . 1 1 134 134 ASP H H 1 7.96 0.01 . 1 . . . . . . . . 4060 1 937 . 1 1 134 134 ASP HA H 1 4.46 0.01 . 1 . . . . . . . . 4060 1 938 . 1 1 134 134 ASP HB2 H 1 3.29 0.01 . 2 . . . . . . . . 4060 1 939 . 1 1 134 134 ASP HB3 H 1 2.55 0.01 . 2 . . . . . . . . 4060 1 940 . 1 1 134 134 ASP C C 13 174.68 0.01 . 1 . . . . . . . . 4060 1 941 . 1 1 134 134 ASP CA C 13 54.35 0.01 . 1 . . . . . . . . 4060 1 942 . 1 1 134 134 ASP CB C 13 37.31 0.01 . 1 . . . . . . . . 4060 1 943 . 1 1 134 134 ASP N N 15 121.70 0.01 . 1 . . . . . . . . 4060 1 944 . 1 1 135 135 VAL H H 1 8.39 0.01 . 1 . . . . . . . . 4060 1 945 . 1 1 135 135 VAL HA H 1 4.99 0.01 . 1 . . . . . . . . 4060 1 946 . 1 1 135 135 VAL HB H 1 2.56 0.01 . 1 . . . . . . . . 4060 1 947 . 1 1 135 135 VAL C C 13 173.03 0.01 . 1 . . . . . . . . 4060 1 948 . 1 1 135 135 VAL CA C 13 57.21 0.01 . 1 . . . . . . . . 4060 1 949 . 1 1 135 135 VAL CB C 13 31.84 0.01 . 1 . . . . . . . . 4060 1 950 . 1 1 135 135 VAL N N 15 112.01 0.01 . 1 . . . . . . . . 4060 1 951 . 1 1 136 136 PRO HA H 1 4.23 0.01 . 1 . . . . . . . . 4060 1 952 . 1 1 136 136 PRO C C 13 174.07 0.01 . 1 . . . . . . . . 4060 1 953 . 1 1 136 136 PRO CA C 13 63.54 0.01 . 1 . . . . . . . . 4060 1 954 . 1 1 136 136 PRO CB C 13 32.79 0.01 . 1 . . . . . . . . 4060 1 955 . 1 1 137 137 LEU H H 1 8.01 0.01 . 1 . . . . . . . . 4060 1 956 . 1 1 137 137 LEU HA H 1 5.29 0.01 . 1 . . . . . . . . 4060 1 957 . 1 1 137 137 LEU HB2 H 1 1.89 0.01 . 1 . . . . . . . . 4060 1 958 . 1 1 137 137 LEU C C 13 176.88 0.01 . 1 . . . . . . . . 4060 1 959 . 1 1 137 137 LEU CA C 13 52.17 0.01 . 1 . . . . . . . . 4060 1 960 . 1 1 137 137 LEU CB C 13 43.61 0.01 . 1 . . . . . . . . 4060 1 961 . 1 1 137 137 LEU N N 15 122.70 0.01 . 1 . . . . . . . . 4060 1 962 . 1 1 138 138 LEU H H 1 9.23 0.01 . 1 . . . . . . . . 4060 1 963 . 1 1 138 138 LEU HA H 1 4.82 0.01 . 1 . . . . . . . . 4060 1 964 . 1 1 138 138 LEU HB2 H 1 1.74 0.01 . 1 . . . . . . . . 4060 1 965 . 1 1 138 138 LEU C C 13 173.58 0.01 . 1 . . . . . . . . 4060 1 966 . 1 1 138 138 LEU CA C 13 51.94 0.01 . 1 . . . . . . . . 4060 1 967 . 1 1 138 138 LEU CB C 13 42.58 0.01 . 1 . . . . . . . . 4060 1 968 . 1 1 138 138 LEU N N 15 129.57 0.01 . 1 . . . . . . . . 4060 1 969 . 1 1 139 139 PRO HA H 1 4.55 0.01 . 1 . . . . . . . . 4060 1 970 . 1 1 139 139 PRO C C 13 174.78 0.01 . 1 . . . . . . . . 4060 1 971 . 1 1 139 139 PRO CA C 13 61.81 0.01 . 1 . . . . . . . . 4060 1 972 . 1 1 139 139 PRO CB C 13 31.98 0.01 . 1 . . . . . . . . 4060 1 973 . 1 1 140 140 PHE H H 1 8.65 0.01 . 1 . . . . . . . . 4060 1 974 . 1 1 140 140 PHE HA H 1 4.83 0.01 . 1 . . . . . . . . 4060 1 975 . 1 1 140 140 PHE HB2 H 1 3.04 0.01 . 2 . . . . . . . . 4060 1 976 . 1 1 140 140 PHE HB3 H 1 3.04 0.01 . 2 . . . . . . . . 4060 1 977 . 1 1 140 140 PHE C C 13 179.21 0.01 . 1 . . . . . . . . 4060 1 978 . 1 1 140 140 PHE CA C 13 54.52 0.01 . 1 . . . . . . . . 4060 1 979 . 1 1 140 140 PHE N N 15 117.70 0.01 . 1 . . . . . . . . 4060 1 980 . 1 1 141 141 PHE H H 1 6.86 0.01 . 1 . . . . . . . . 4060 1 981 . 1 1 141 141 PHE HA H 1 4.35 0.01 . 1 . . . . . . . . 4060 1 982 . 1 1 141 141 PHE HB2 H 1 3.18 0.01 . 2 . . . . . . . . 4060 1 983 . 1 1 141 141 PHE HB3 H 1 3.00 0.01 . 2 . . . . . . . . 4060 1 984 . 1 1 141 141 PHE C C 13 175.27 0.01 . 1 . . . . . . . . 4060 1 985 . 1 1 141 141 PHE N N 15 125.82 0.01 . 1 . . . . . . . . 4060 1 986 . 1 1 142 142 MET HA H 1 4.34 0.01 . 1 . . . . . . . . 4060 1 987 . 1 1 142 142 MET C C 13 176.61 0.01 . 1 . . . . . . . . 4060 1 988 . 1 1 142 142 MET CA C 13 53.17 0.01 . 1 . . . . . . . . 4060 1 989 . 1 1 142 142 MET CB C 13 28.50 0.01 . 1 . . . . . . . . 4060 1 990 . 1 1 143 143 GLU H H 1 7.02 0.01 . 1 . . . . . . . . 4060 1 991 . 1 1 143 143 GLU HA H 1 4.00 0.01 . 1 . . . . . . . . 4060 1 992 . 1 1 143 143 GLU HB2 H 1 2.14 0.01 . 2 . . . . . . . . 4060 1 993 . 1 1 143 143 GLU HB3 H 1 1.98 0.01 . 2 . . . . . . . . 4060 1 994 . 1 1 143 143 GLU C C 13 178.13 0.01 . 1 . . . . . . . . 4060 1 995 . 1 1 143 143 GLU CA C 13 58.84 0.01 . 1 . . . . . . . . 4060 1 996 . 1 1 143 143 GLU CB C 13 28.17 0.01 . 1 . . . . . . . . 4060 1 997 . 1 1 143 143 GLU N N 15 115.76 0.01 . 1 . . . . . . . . 4060 1 998 . 1 1 144 144 GLU H H 1 7.16 0.01 . 1 . . . . . . . . 4060 1 999 . 1 1 144 144 GLU HA H 1 4.16 0.01 . 1 . . . . . . . . 4060 1 1000 . 1 1 144 144 GLU HB2 H 1 2.10 0.01 . 2 . . . . . . . . 4060 1 1001 . 1 1 144 144 GLU HB3 H 1 1.07 0.01 . 2 . . . . . . . . 4060 1 1002 . 1 1 144 144 GLU C C 13 176.61 0.01 . 1 . . . . . . . . 4060 1 1003 . 1 1 144 144 GLU CA C 13 56.87 0.01 . 1 . . . . . . . . 4060 1 1004 . 1 1 144 144 GLU CB C 13 29.24 0.01 . 1 . . . . . . . . 4060 1 1005 . 1 1 144 144 GLU N N 15 112.63 0.01 . 1 . . . . . . . . 4060 1 1006 . 1 1 145 145 VAL H H 1 6.90 0.01 . 1 . . . . . . . . 4060 1 1007 . 1 1 145 145 VAL HA H 1 3.79 0.01 . 1 . . . . . . . . 4060 1 1008 . 1 1 145 145 VAL HB H 1 1.80 0.01 . 1 . . . . . . . . 4060 1 1009 . 1 1 145 145 VAL C C 13 179.05 0.01 . 1 . . . . . . . . 4060 1 1010 . 1 1 145 145 VAL CA C 13 64.65 0.01 . 1 . . . . . . . . 4060 1 1011 . 1 1 145 145 VAL CB C 13 32.03 0.01 . 1 . . . . . . . . 4060 1 1012 . 1 1 145 145 VAL N N 15 118.57 0.01 . 1 . . . . . . . . 4060 1 1013 . 1 1 146 146 TYR H H 1 7.83 0.01 . 1 . . . . . . . . 4060 1 1014 . 1 1 146 146 TYR HA H 1 4.49 0.01 . 1 . . . . . . . . 4060 1 1015 . 1 1 146 146 TYR C C 13 177.01 0.01 . 1 . . . . . . . . 4060 1 1016 . 1 1 146 146 TYR CA C 13 58.54 0.01 . 1 . . . . . . . . 4060 1 1017 . 1 1 146 146 TYR CB C 13 38.45 0.01 . 1 . . . . . . . . 4060 1 1018 . 1 1 146 146 TYR N N 15 113.95 0.01 . 1 . . . . . . . . 4060 1 1019 . 1 1 147 147 LEU H H 1 8.10 0.01 . 1 . . . . . . . . 4060 1 1020 . 1 1 147 147 LEU HA H 1 4.18 0.01 . 1 . . . . . . . . 4060 1 1021 . 1 1 147 147 LEU HB2 H 1 1.57 0.01 . 2 . . . . . . . . 4060 1 1022 . 1 1 147 147 LEU HB3 H 1 1.50 0.01 . 2 . . . . . . . . 4060 1 1023 . 1 1 147 147 LEU C C 13 177.37 0.01 . 1 . . . . . . . . 4060 1 1024 . 1 1 147 147 LEU CA C 13 55.44 0.01 . 1 . . . . . . . . 4060 1 1025 . 1 1 147 147 LEU CB C 13 41.98 0.01 . 1 . . . . . . . . 4060 1 1026 . 1 1 147 147 LEU N N 15 122.38 0.01 . 1 . . . . . . . . 4060 1 1027 . 1 1 148 148 LYS H H 1 7.99 0.01 . 1 . . . . . . . . 4060 1 1028 . 1 1 148 148 LYS HA H 1 4.11 0.01 . 1 . . . . . . . . 4060 1 1029 . 1 1 148 148 LYS C C 13 176.08 0.01 . 1 . . . . . . . . 4060 1 1030 . 1 1 148 148 LYS CA C 13 56.16 0.01 . 1 . . . . . . . . 4060 1 1031 . 1 1 148 148 LYS CB C 13 29.41 0.01 . 1 . . . . . . . . 4060 1 1032 . 1 1 148 148 LYS N N 15 118.95 0.01 . 1 . . . . . . . . 4060 1 1033 . 1 1 149 149 PRO C C 13 178.95 0.01 . 1 . . . . . . . . 4060 1 1034 . 1 1 149 149 PRO CA C 13 65.47 0.01 . 1 . . . . . . . . 4060 1 1035 . 1 1 149 149 PRO CB C 13 31.63 0.01 . 1 . . . . . . . . 4060 1 1036 . 1 1 150 150 GLN H H 1 9.09 0.01 . 1 . . . . . . . . 4060 1 1037 . 1 1 150 150 GLN HA H 1 4.26 0.01 . 1 . . . . . . . . 4060 1 1038 . 1 1 150 150 GLN HB2 H 1 1.96 0.01 . 1 . . . . . . . . 4060 1 1039 . 1 1 150 150 GLN C C 13 176.51 0.01 . 1 . . . . . . . . 4060 1 1040 . 1 1 150 150 GLN CA C 13 57.37 0.01 . 1 . . . . . . . . 4060 1 1041 . 1 1 150 150 GLN CB C 13 26.64 0.01 . 1 . . . . . . . . 4060 1 1042 . 1 1 150 150 GLN N N 15 114.82 0.01 . 1 . . . . . . . . 4060 1 1043 . 1 1 151 151 TRP H H 1 8.52 0.01 . 1 . . . . . . . . 4060 1 1044 . 1 1 151 151 TRP HA H 1 5.31 0.01 . 1 . . . . . . . . 4060 1 1045 . 1 1 151 151 TRP HB2 H 1 3.42 0.01 . 2 . . . . . . . . 4060 1 1046 . 1 1 151 151 TRP HB3 H 1 3.41 0.01 . 2 . . . . . . . . 4060 1 1047 . 1 1 151 151 TRP C C 13 175.29 0.01 . 1 . . . . . . . . 4060 1 1048 . 1 1 151 151 TRP CA C 13 54.34 0.01 . 1 . . . . . . . . 4060 1 1049 . 1 1 151 151 TRP CB C 13 31.36 0.01 . 1 . . . . . . . . 4060 1 1050 . 1 1 151 151 TRP N N 15 122.63 0.01 . 1 . . . . . . . . 4060 1 1051 . 1 1 152 152 MET H H 1 7.36 0.01 . 1 . . . . . . . . 4060 1 1052 . 1 1 152 152 MET HA H 1 5.32 0.01 . 1 . . . . . . . . 4060 1 1053 . 1 1 152 152 MET HB2 H 1 2.03 0.01 . 1 . . . . . . . . 4060 1 1054 . 1 1 152 152 MET C C 13 177.83 0.01 . 1 . . . . . . . . 4060 1 1055 . 1 1 152 152 MET CA C 13 51.90 0.01 . 1 . . . . . . . . 4060 1 1056 . 1 1 152 152 MET CB C 13 32.03 0.01 . 1 . . . . . . . . 4060 1 1057 . 1 1 152 152 MET N N 15 117.63 0.01 . 1 . . . . . . . . 4060 1 1058 . 1 1 153 153 GLN H H 1 8.66 0.01 . 1 . . . . . . . . 4060 1 1059 . 1 1 153 153 GLN HA H 1 4.59 0.01 . 1 . . . . . . . . 4060 1 1060 . 1 1 153 153 GLN HB2 H 1 2.20 0.01 . 2 . . . . . . . . 4060 1 1061 . 1 1 153 153 GLN HB3 H 1 1.35 0.01 . 2 . . . . . . . . 4060 1 1062 . 1 1 153 153 GLN C C 13 177.32 0.01 . 1 . . . . . . . . 4060 1 1063 . 1 1 153 153 GLN CA C 13 56.62 0.01 . 1 . . . . . . . . 4060 1 1064 . 1 1 153 153 GLN CB C 13 28.30 0.01 . 1 . . . . . . . . 4060 1 1065 . 1 1 153 153 GLN N N 15 117.32 0.01 . 1 . . . . . . . . 4060 1 1066 . 1 1 154 154 ASP H H 1 8.98 0.01 . 1 . . . . . . . . 4060 1 1067 . 1 1 154 154 ASP HA H 1 4.31 0.01 . 1 . . . . . . . . 4060 1 1068 . 1 1 154 154 ASP HB2 H 1 2.84 0.01 . 1 . . . . . . . . 4060 1 1069 . 1 1 154 154 ASP C C 13 175.80 0.01 . 1 . . . . . . . . 4060 1 1070 . 1 1 154 154 ASP CA C 13 55.75 0.01 . 1 . . . . . . . . 4060 1 1071 . 1 1 154 154 ASP CB C 13 39.17 0.01 . 1 . . . . . . . . 4060 1 1072 . 1 1 154 154 ASP N N 15 120.13 0.01 . 1 . . . . . . . . 4060 1 1073 . 1 1 155 155 ASP H H 1 7.27 0.01 . 1 . . . . . . . . 4060 1 1074 . 1 1 155 155 ASP HA H 1 4.41 0.01 . 1 . . . . . . . . 4060 1 1075 . 1 1 155 155 ASP HB2 H 1 3.04 0.01 . 1 . . . . . . . . 4060 1 1076 . 1 1 155 155 ASP HB3 H 1 2.88 0.01 . 1 . . . . . . . . 4060 1 1077 . 1 1 155 155 ASP C C 13 177.12 0.01 . 1 . . . . . . . . 4060 1 1078 . 1 1 155 155 ASP CA C 13 53.49 0.01 . 1 . . . . . . . . 4060 1 1079 . 1 1 155 155 ASP CB C 13 39.97 0.01 . 1 . . . . . . . . 4060 1 1080 . 1 1 155 155 ASP N N 15 114.82 0.01 . 1 . . . . . . . . 4060 1 1081 . 1 1 156 156 GLY H H 1 8.16 0.01 . 1 . . . . . . . . 4060 1 1082 . 1 1 156 156 GLY HA2 H 1 4.02 0.01 . 2 . . . . . . . . 4060 1 1083 . 1 1 156 156 GLY HA3 H 1 3.66 0.01 . 2 . . . . . . . . 4060 1 1084 . 1 1 156 156 GLY C C 13 172.95 0.01 . 1 . . . . . . . . 4060 1 1085 . 1 1 156 156 GLY CA C 13 46.09 0.01 . 1 . . . . . . . . 4060 1 1086 . 1 1 156 156 GLY N N 15 107.63 0.01 . 1 . . . . . . . . 4060 1 1087 . 1 1 157 157 ILE H H 1 8.47 0.01 . 1 . . . . . . . . 4060 1 1088 . 1 1 157 157 ILE HA H 1 4.03 0.01 . 1 . . . . . . . . 4060 1 1089 . 1 1 157 157 ILE HB H 1 0.93 0.01 . 1 . . . . . . . . 4060 1 1090 . 1 1 157 157 ILE C C 13 175.09 0.01 . 1 . . . . . . . . 4060 1 1091 . 1 1 157 157 ILE CA C 13 61.36 0.01 . 1 . . . . . . . . 4060 1 1092 . 1 1 157 157 ILE CB C 13 41.88 0.01 . 1 . . . . . . . . 4060 1 1093 . 1 1 157 157 ILE N N 15 117.63 0.01 . 1 . . . . . . . . 4060 1 1094 . 1 1 158 158 HIS H H 1 8.69 0.01 . 1 . . . . . . . . 4060 1 1095 . 1 1 158 158 HIS HA H 1 4.76 0.01 . 1 . . . . . . . . 4060 1 1096 . 1 1 158 158 HIS HB2 H 1 3.26 0.01 . 2 . . . . . . . . 4060 1 1097 . 1 1 158 158 HIS HB3 H 1 4.07 0.01 . 2 . . . . . . . . 4060 1 1098 . 1 1 158 158 HIS C C 13 171.88 0.01 . 1 . . . . . . . . 4060 1 1099 . 1 1 158 158 HIS CA C 13 55.47 0.01 . 1 . . . . . . . . 4060 1 1100 . 1 1 158 158 HIS CB C 13 29.30 0.01 . 1 . . . . . . . . 4060 1 1101 . 1 1 158 158 HIS N N 15 115.76 0.01 . 1 . . . . . . . . 4060 1 1102 . 1 1 159 159 PRO HA H 1 3.50 0.01 . 1 . . . . . . . . 4060 1 1103 . 1 1 159 159 PRO C C 13 177.12 0.01 . 1 . . . . . . . . 4060 1 1104 . 1 1 159 159 PRO CA C 13 64.74 0.01 . 1 . . . . . . . . 4060 1 1105 . 1 1 159 159 PRO CB C 13 32.03 0.01 . 1 . . . . . . . . 4060 1 1106 . 1 1 160 160 ASN H H 1 7.82 0.01 . 1 . . . . . . . . 4060 1 1107 . 1 1 160 160 ASN HA H 1 4.25 0.01 . 1 . . . . . . . . 4060 1 1108 . 1 1 160 160 ASN C C 13 178.03 0.01 . 1 . . . . . . . . 4060 1 1109 . 1 1 160 160 ASN CA C 13 58.54 0.01 . 1 . . . . . . . . 4060 1 1110 . 1 1 160 160 ASN CB C 13 38.45 0.01 . 1 . . . . . . . . 4060 1 1111 . 1 1 160 160 ASN N N 15 113.95 0.01 . 1 . . . . . . . . 4060 1 1112 . 1 1 161 161 ARG H H 1 7.38 0.01 . 1 . . . . . . . . 4060 1 1113 . 1 1 161 161 ARG HA H 1 3.55 0.01 . . . . . . . . . . 4060 1 1114 . 1 1 161 161 ARG C C 13 175.49 0.01 . 1 . . . . . . . . 4060 1 1115 . 1 1 161 161 ARG CA C 13 61.12 0.01 . 1 . . . . . . . . 4060 1 1116 . 1 1 161 161 ARG CB C 13 31.25 0.01 . 1 . . . . . . . . 4060 1 1117 . 1 1 161 161 ARG N N 15 112.01 0.01 . 1 . . . . . . . . 4060 1 1118 . 1 1 162 162 ASP H H 1 7.46 0.01 . 1 . . . . . . . . 4060 1 1119 . 1 1 162 162 ASP HA H 1 4.56 0.01 . 1 . . . . . . . . 4060 1 1120 . 1 1 162 162 ASP HB2 H 1 2.67 0.01 . 2 . . . . . . . . 4060 1 1121 . 1 1 162 162 ASP HB3 H 1 2.55 0.01 . 2 . . . . . . . . 4060 1 1122 . 1 1 162 162 ASP C C 13 174.99 0.01 . 1 . . . . . . . . 4060 1 1123 . 1 1 162 162 ASP CA C 13 53.03 0.01 . 1 . . . . . . . . 4060 1 1124 . 1 1 162 162 ASP CB C 13 38.63 0.01 . 1 . . . . . . . . 4060 1 1125 . 1 1 162 162 ASP N N 15 118.26 0.01 . 1 . . . . . . . . 4060 1 1126 . 1 1 164 164 GLN H H 1 8.41 0.01 . 1 . . . . . . . . 4060 1 1127 . 1 1 164 164 GLN HA H 1 4.22 0.01 . 1 . . . . . . . . 4060 1 1128 . 1 1 164 164 GLN C C 13 176.20 0.01 . 1 . . . . . . . . 4060 1 1129 . 1 1 164 164 GLN CA C 13 54.45 0.01 . 1 . . . . . . . . 4060 1 1130 . 1 1 164 164 GLN CB C 13 40.39 0.01 . 1 . . . . . . . . 4060 1 1131 . 1 1 164 164 GLN N N 15 120.19 0.01 . 1 . . . . . . . . 4060 1 1132 . 1 1 165 165 PRO HA H 1 3.62 0.01 . 1 . . . . . . . . 4060 1 1133 . 1 1 165 165 PRO C C 13 178.54 0.01 . 1 . . . . . . . . 4060 1 1134 . 1 1 165 165 PRO CA C 13 66.40 0.01 . 1 . . . . . . . . 4060 1 1135 . 1 1 165 165 PRO CB C 13 30.50 0.01 . 1 . . . . . . . . 4060 1 1136 . 1 1 166 166 PHE H H 1 7.17 0.01 . 1 . . . . . . . . 4060 1 1137 . 1 1 166 166 PHE HA H 1 4.05 0.01 . 1 . . . . . . . . 4060 1 1138 . 1 1 166 166 PHE HB2 H 1 2.67 0.01 . 2 . . . . . . . . 4060 1 1139 . 1 1 166 166 PHE HB3 H 1 2.34 0.01 . 2 . . . . . . . . 4060 1 1140 . 1 1 166 166 PHE C C 13 177.53 0.01 . 1 . . . . . . . . 4060 1 1141 . 1 1 166 166 PHE CA C 13 60.89 0.01 . 1 . . . . . . . . 4060 1 1142 . 1 1 166 166 PHE CB C 13 38.33 0.01 . 1 . . . . . . . . 4060 1 1143 . 1 1 166 166 PHE N N 15 117.32 0.01 . 1 . . . . . . . . 4060 1 1144 . 1 1 167 167 ILE H H 1 7.79 0.01 . 1 . . . . . . . . 4060 1 1145 . 1 1 167 167 ILE HA H 1 2.78 0.01 . 1 . . . . . . . . 4060 1 1146 . 1 1 167 167 ILE HB H 1 1.14 0.01 . 1 . . . . . . . . 4060 1 1147 . 1 1 167 167 ILE C C 13 177.42 0.01 . 1 . . . . . . . . 4060 1 1148 . 1 1 167 167 ILE CA C 13 65.26 0.01 . 1 . . . . . . . . 4060 1 1149 . 1 1 167 167 ILE CB C 13 38.18 0.01 . 1 . . . . . . . . 4060 1 1150 . 1 1 167 167 ILE N N 15 119.20 0.01 . 1 . . . . . . . . 4060 1 1151 . 1 1 168 168 ALA H H 1 8.44 0.01 . 1 . . . . . . . . 4060 1 1152 . 1 1 168 168 ALA HA H 1 4.37 0.01 . 1 . . . . . . . . 4060 1 1153 . 1 1 168 168 ALA HB1 H 1 1.67 0.01 . 1 . . . . . . . . 4060 1 1154 . 1 1 168 168 ALA HB2 H 1 1.67 0.01 . 1 . . . . . . . . 4060 1 1155 . 1 1 168 168 ALA HB3 H 1 1.67 0.01 . 1 . . . . . . . . 4060 1 1156 . 1 1 168 168 ALA C C 13 178.44 0.01 . 1 . . . . . . . . 4060 1 1157 . 1 1 168 168 ALA CA C 13 55.90 0.01 . 1 . . . . . . . . 4060 1 1158 . 1 1 168 168 ALA CB C 13 18.67 0.01 . 1 . . . . . . . . 4060 1 1159 . 1 1 168 168 ALA N N 15 119.82 0.01 . 1 . . . . . . . . 4060 1 1160 . 1 1 169 169 ASP H H 1 7.70 0.01 . 1 . . . . . . . . 4060 1 1161 . 1 1 169 169 ASP HA H 1 4.14 0.01 . 1 . . . . . . . . 4060 1 1162 . 1 1 169 169 ASP HB2 H 1 2.63 0.01 . 2 . . . . . . . . 4060 1 1163 . 1 1 169 169 ASP HB3 H 1 2.56 0.01 . 2 . . . . . . . . 4060 1 1164 . 1 1 169 169 ASP C C 13 177.63 0.01 . 1 . . . . . . . . 4060 1 1165 . 1 1 169 169 ASP CA C 13 57.02 0.01 . 1 . . . . . . . . 4060 1 1166 . 1 1 169 169 ASP CB C 13 40.24 0.01 . 1 . . . . . . . . 4060 1 1167 . 1 1 169 169 ASP N N 15 117.32 0.01 . 1 . . . . . . . . 4060 1 1168 . 1 1 170 170 TRP H H 1 8.43 0.01 . 1 . . . . . . . . 4060 1 1169 . 1 1 170 170 TRP HA H 1 3.73 0.01 . 1 . . . . . . . . 4060 1 1170 . 1 1 170 170 TRP HB2 H 1 2.89 0.01 . 2 . . . . . . . . 4060 1 1171 . 1 1 170 170 TRP C C 13 179.46 0.01 . 1 . . . . . . . . 4060 1 1172 . 1 1 170 170 TRP CA C 13 61.76 0.01 . 1 . . . . . . . . 4060 1 1173 . 1 1 170 170 TRP CB C 13 28.97 0.01 . 1 . . . . . . . . 4060 1 1174 . 1 1 170 170 TRP N N 15 122.63 0.01 . 1 . . . . . . . . 4060 1 1175 . 1 1 171 171 MET H H 1 8.95 0.01 . 1 . . . . . . . . 4060 1 1176 . 1 1 171 171 MET HA H 1 4.07 0.01 . 1 . . . . . . . . 4060 1 1177 . 1 1 171 171 MET C C 13 178.44 0.01 . 1 . . . . . . . . 4060 1 1178 . 1 1 171 171 MET CA C 13 55.54 0.01 . 1 . . . . . . . . 4060 1 1179 . 1 1 171 171 MET CB C 13 29.41 0.01 . 1 . . . . . . . . 4060 1 1180 . 1 1 171 171 MET N N 15 117.01 0.01 . 1 . . . . . . . . 4060 1 1181 . 1 1 172 172 ALA H H 1 8.34 0.01 . 1 . . . . . . . . 4060 1 1182 . 1 1 172 172 ALA HA H 1 3.76 0.01 . 1 . . . . . . . . 4060 1 1183 . 1 1 172 172 ALA HB1 H 1 1.29 0.01 . 1 . . . . . . . . 4060 1 1184 . 1 1 172 172 ALA HB2 H 1 1.29 0.01 . 1 . . . . . . . . 4060 1 1185 . 1 1 172 172 ALA HB3 H 1 1.29 0.01 . 1 . . . . . . . . 4060 1 1186 . 1 1 172 172 ALA C C 13 179.66 0.01 . 1 . . . . . . . . 4060 1 1187 . 1 1 172 172 ALA CA C 13 55.49 0.01 . 1 . . . . . . . . 4060 1 1188 . 1 1 172 172 ALA CB C 13 16.79 0.01 . 1 . . . . . . . . 4060 1 1189 . 1 1 172 172 ALA N N 15 122.01 0.01 . 1 . . . . . . . . 4060 1 1190 . 1 1 173 173 LYS H H 1 7.35 0.01 . 1 . . . . . . . . 4060 1 1191 . 1 1 173 173 LYS HA H 1 3.90 0.01 . 1 . . . . . . . . 4060 1 1192 . 1 1 173 173 LYS HB2 H 1 1.65 0.01 . 1 . . . . . . . . 4060 1 1193 . 1 1 173 173 LYS C C 13 179.35 0.01 . 1 . . . . . . . . 4060 1 1194 . 1 1 173 173 LYS CA C 13 58.93 0.01 . 1 . . . . . . . . 4060 1 1195 . 1 1 173 173 LYS CB C 13 32.00 0.01 . 1 . . . . . . . . 4060 1 1196 . 1 1 173 173 LYS N N 15 115.76 0.01 . 1 . . . . . . . . 4060 1 1197 . 1 1 174 174 GLN H H 1 7.53 0.01 . 1 . . . . . . . . 4060 1 1198 . 1 1 174 174 GLN HA H 1 3.67 0.01 . 1 . . . . . . . . 4060 1 1199 . 1 1 174 174 GLN HB2 H 1 1.80 0.01 . 1 . . . . . . . . 4060 1 1200 . 1 1 174 174 GLN HB3 H 1 1.46 0.01 . 1 . . . . . . . . 4060 1 1201 . 1 1 174 174 GLN C C 13 177.93 0.01 . 1 . . . . . . . . 4060 1 1202 . 1 1 174 174 GLN N N 15 115.45 0.01 . 1 . . . . . . . . 4060 1 1203 . 1 1 175 175 LEU H H 1 8.34 0.01 . 1 . . . . . . . . 4060 1 1204 . 1 1 175 175 LEU HA H 1 4.11 0.01 . 1 . . . . . . . . 4060 1 1205 . 1 1 175 175 LEU HB2 H 1 1.99 0.01 . 1 . . . . . . . . 4060 1 1206 . 1 1 175 175 LEU HB3 H 1 1.31 0.01 . 1 . . . . . . . . 4060 1 1207 . 1 1 175 175 LEU C C 13 178.24 0.01 . 1 . . . . . . . . 4060 1 1208 . 1 1 175 175 LEU CA C 13 55.84 0.01 . 1 . . . . . . . . 4060 1 1209 . 1 1 175 175 LEU CB C 13 43.25 0.01 . 1 . . . . . . . . 4060 1 1210 . 1 1 176 176 GLN H H 1 8.05 0.01 . 1 . . . . . . . . 4060 1 1211 . 1 1 176 176 GLN HA H 1 3.91 0.01 . 1 . . . . . . . . 4060 1 1212 . 1 1 176 176 GLN C C 13 173.94 0.01 . 1 . . . . . . . . 4060 1 1213 . 1 1 176 176 GLN CA C 13 61.19 0.01 . 1 . . . . . . . . 4060 1 1214 . 1 1 176 176 GLN N N 15 120.76 0.01 . 1 . . . . . . . . 4060 1 1215 . 1 1 177 177 PRO HA H 1 4.50 0.01 . 1 . . . . . . . . 4060 1 1216 . 1 1 177 177 PRO C C 13 177.12 0.01 . 1 . . . . . . . . 4060 1 1217 . 1 1 177 177 PRO CA C 13 61.68 0.01 . 1 . . . . . . . . 4060 1 1218 . 1 1 177 177 PRO CB C 13 32.22 0.01 . 1 . . . . . . . . 4060 1 1219 . 1 1 178 178 LEU H H 1 6.86 0.01 . 1 . . . . . . . . 4060 1 1220 . 1 1 178 178 LEU HA H 1 4.09 0.01 . 1 . . . . . . . . 4060 1 1221 . 1 1 178 178 LEU HB2 H 1 1.56 0.01 . 1 . . . . . . . . 4060 1 1222 . 1 1 178 178 LEU C C 13 176.92 0.01 . 1 . . . . . . . . 4060 1 1223 . 1 1 178 178 LEU CA C 13 51.09 0.01 . 1 . . . . . . . . 4060 1 1224 . 1 1 178 178 LEU N N 15 112.95 0.01 . 1 . . . . . . . . 4060 1 1225 . 1 1 179 179 VAL H H 1 8.79 0.01 . 1 . . . . . . . . 4060 1 1226 . 1 1 179 179 VAL HA H 1 3.58 0.01 . 1 . . . . . . . . 4060 1 1227 . 1 1 179 179 VAL HB H 1 1.18 0.01 . 1 . . . . . . . . 4060 1 1228 . 1 1 179 179 VAL C C 13 178.74 0.01 . 1 . . . . . . . . 4060 1 1229 . 1 1 179 179 VAL CA C 13 59.87 0.01 . 1 . . . . . . . . 4060 1 1230 . 1 1 179 179 VAL CB C 13 30.44 0.01 . 1 . . . . . . . . 4060 1 1231 . 1 1 179 179 VAL N N 15 119.82 0.01 . 1 . . . . . . . . 4060 1 1232 . 1 1 180 180 ASN H H 1 7.96 0.01 . 1 . . . . . . . . 4060 1 1233 . 1 1 180 180 ASN HA H 1 4.35 0.01 . 1 . . . . . . . . 4060 1 1234 . 1 1 180 180 ASN HB2 H 1 2.90 0.01 . 2 . . . . . . . . 4060 1 1235 . 1 1 180 180 ASN HB3 H 1 2.80 0.01 . 2 . . . . . . . . 4060 1 1236 . 1 1 180 180 ASN C C 13 176.31 0.01 . 1 . . . . . . . . 4060 1 1237 . 1 1 180 180 ASN CA C 13 56.14 0.01 . 1 . . . . . . . . 4060 1 1238 . 1 1 180 180 ASN CB C 13 39.48 0.01 . 1 . . . . . . . . 4060 1 1239 . 1 1 180 180 ASN N N 15 119.82 0.01 . 1 . . . . . . . . 4060 1 1240 . 1 1 181 181 HIS H H 1 7.45 0.01 . 1 . . . . . . . . 4060 1 1241 . 1 1 181 181 HIS HA H 1 2.81 0.01 . 1 . . . . . . . . 4060 1 1242 . 1 1 181 181 HIS HB2 H 1 1.38 0.01 . 1 . . . . . . . . 4060 1 1243 . 1 1 181 181 HIS C C 13 178.27 0.01 . 1 . . . . . . . . 4060 1 1244 . 1 1 181 181 HIS CA C 13 55.93 0.01 . 1 . . . . . . . . 4060 1 1245 . 1 1 181 181 HIS CB C 13 28.86 0.01 . 1 . . . . . . . . 4060 1 1246 . 1 1 181 181 HIS N N 15 117.63 0.01 . 1 . . . . . . . . 4060 1 stop_ save_