data_4313 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4313 _Entry.Title ; 1H, 13C and 15N NMR Assignments for a Carbon Monoxide Generating Metalloenzyme from Klebsiella pneumoniae, Acireductone Dioxygenase (ARD) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-03-03 _Entry.Accession_date 1999-03-03 _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 . _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 Huaping Mo . . . 4313 2 Yong Dai . . . 4313 3 Susan Pochapsky . S. . 4313 4 Thomas Pochapsky . C. . 4313 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4313 coupling_constants 1 4313 RDCs 2 4313 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 639 4313 '15N chemical shifts' 176 4313 '1H chemical shifts' 982 4313 'coupling constants' 119 4313 'residual dipolar couplings' 145 4313 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 6 . . 2000-01-05 . original author 'original release' 4313 5 . . 2002-08-02 . update author 'addition of coupling constants' 4313 4 . . 2003-04-24 . update author 'corrections and new reference' 4313 3 . . 2005-06-13 . update author 'addition of RDC' 4313 2 . . 2006-05-08 . update author 'addition of relationship loop' 4313 1 . . 2007-11-12 . update author 'chemical shift table update' 4313 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 7103 'H98S mutant' 4313 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4313 _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 . _Citation.Status 'to be published' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _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 Susan Pochapsky . S. . 4313 1 2 Sunsine Joel . C. . 4313 1 3 Thomas Pochapsky . C. . 4313 1 stop_ save_ save_reference_1 _Citation.Sf_category citations _Citation.Sf_framecode reference_1 _Citation.Entry_ID 4313 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12402029 _Citation.Full_citation ; Pochapsky, T. C., Pochapsky, S. S., Ju, T. Mo, H., Al-Mjeni, F. and Maroney, M. J., Modeling and experiment yields the structure of acireductone dioxygenase from Klebsiella pneumoniae, Nature Struct. Biol. 9, 966-972 (2002). ; _Citation.Title ; Modeling and experiment yields the structure of acireductone dioxygenase from Klebsiella pneumoniae ; _Citation.Status . _Citation.Type journal _Citation.Journal_abbrev 'Nature Struct. Biol.' _Citation.Journal_name_full 'Nature Structural Biology' _Citation.Journal_volume 9 _Citation.Journal_issue 12 _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 966 _Citation.Page_last 972 _Citation.Year 2002 _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 Thomas Pochapsky . C . 4313 2 2 Susan Pochapsky . S . 4313 2 3 Tingting Ju . . . 4313 2 4 Huaping Mo . . . 4313 2 5 Faizah Al-Mjeni . . . 4313 2 6 Michael Maroney . J . 4313 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'biological CO' 4313 2 'heteronuclear NMR' 4313 2 'methionine salvage pathway' 4313 2 'nickel enzyme' 4313 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ARD _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ARD _Assembly.Entry_ID 4313 _Assembly.ID 1 _Assembly.Name ARD _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 yes _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; 1 Ni ion is bound per monomer. The residues ligating the Ni ion(s) modeled from the structure of jack bean canavalin are His 96, His 98, Glu 102 and His 140. ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4313 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'ARD subunit 1' 1 $ARD_monomer . . . native . . . . . 4313 1 2 NI 2 $NI . . . native . . . . . 4313 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 HIS 96 96 NE2 . 2 . 2 NI 1 1 NI . . . . . . . . . . 4313 1 2 coordination single . 1 . 1 HIS 98 98 NE2 . 2 . 2 NI 1 1 NI . . . . . . . . . . 4313 1 3 coordination single . 1 . 1 GLU 102 102 OE1 . 2 . 2 NI 1 1 NI . . . . . . . . . . 4313 1 4 coordination single . 1 . 1 HIS 140 140 NE2 . 2 . 2 NI 1 1 NI . . . . . . . . . . 4313 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1M4O . . . . . . 4313 1 yes PDB 1ZRR . . . . . . 4313 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID ARD abbreviation 4313 1 ARD system 4313 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ARD_monomer _Entity.Sf_category entity _Entity.Sf_framecode ARD_monomer _Entity.Entry_ID 4313 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'acireductone dioxygenase' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SALTIFSVKDPQNSLWHSTN AEEIQQQLNAKGVRFERWQA DRDLGAAPTAETVIAAYQHA IDKLVAEKGYQSWDVISLRA DNPQKEALREKFLNEHTHGE DEVRFFVEGAGLFCLHIGDE VFQVLCEKNDLISVPAHTPH WFDMGSEPNFTAIRIFDNPE GWIAQFTGDDIASAYPRLA ; _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 179 _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 20185 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-18 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 1ZRR . "Residual Dipolar Coupling Refinement Of Acireductone Dioxygenase From Klebsiella" . . . . . 100.00 179 100.00 100.00 3.01e-129 . . . . 4313 1 2 no PDB 2HJI . "Structural Model For The Fe-Containing Isoform Of Acireductone Dioxygenase" . . . . . 100.00 179 100.00 100.00 3.01e-129 . . . . 4313 1 3 no DBJ BAS39524 . "acireductone dioxygenase [Klebsiella oxytoca]" . . . . . 100.00 180 99.44 100.00 1.66e-128 . . . . 4313 1 4 no EMBL CDL21583 . "1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase [Klebsiella pneumoniae IS53]" . . . . . 51.40 92 98.91 100.00 5.77e-61 . . . . 4313 1 5 no GB AAD11793 . "E-2/E-2' protein [Klebsiella oxytoca]" . . . . . 100.00 179 100.00 100.00 3.01e-129 . . . . 4313 1 6 no GB AEX04546 . "acireductone dioxygenase [Klebsiella oxytoca KCTC 1686]" . . . . . 100.00 180 98.32 98.88 2.91e-127 . . . . 4313 1 7 no GB AFN31360 . "1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase [Klebsiella oxytoca E718]" . . . . . 100.00 180 97.77 98.88 7.79e-127 . . . . 4313 1 8 no GB AHW90075 . "acireductone dioxygenase [Klebsiella oxytoca HKOPL1]" . . . . . 100.00 180 98.32 98.88 2.91e-127 . . . . 4313 1 9 no GB AID89020 . "acireductone dioxygenase [Klebsiella oxytoca KONIH1]" . . . . . 100.00 180 98.32 98.88 2.91e-127 . . . . 4313 1 10 no REF WP_004100130 . "acireductone dioxygenase [Klebsiella oxytoca]" . . . . . 100.00 180 98.32 99.44 1.72e-127 . . . . 4313 1 11 no REF WP_004111302 . "acireductone dioxygenase [Klebsiella oxytoca]" . . . . . 100.00 180 97.77 98.88 1.02e-126 . . . . 4313 1 12 no REF WP_004130392 . "acireductone dioxygenase [Klebsiella oxytoca]" . . . . . 100.00 180 99.44 100.00 1.66e-128 . . . . 4313 1 13 no REF WP_004135399 . "MULTISPECIES: acireductone dioxygenase [Enterobacteriaceae]" . . . . . 100.00 180 100.00 100.00 3.29e-129 . . . . 4313 1 14 no REF WP_004848741 . "MULTISPECIES: acireductone dioxygenase [Klebsiella]" . . . . . 100.00 180 98.88 99.44 3.85e-128 . . . . 4313 1 15 no SP Q9ZFE7 . "RecName: Full=Acireductone dioxygenase; AltName: Full=1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase; Short=DHK-MTPene di" . . . . . 100.00 180 100.00 100.00 3.29e-129 . . . . 4313 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'acireductone dioxygenase' common 4313 1 ARD abbreviation 4313 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 . SER . 4313 1 2 . ALA . 4313 1 3 . LEU . 4313 1 4 . THR . 4313 1 5 . ILE . 4313 1 6 . PHE . 4313 1 7 . SER . 4313 1 8 . VAL . 4313 1 9 . LYS . 4313 1 10 . ASP . 4313 1 11 . PRO . 4313 1 12 . GLN . 4313 1 13 . ASN . 4313 1 14 . SER . 4313 1 15 . LEU . 4313 1 16 . TRP . 4313 1 17 . HIS . 4313 1 18 . SER . 4313 1 19 . THR . 4313 1 20 . ASN . 4313 1 21 . ALA . 4313 1 22 . GLU . 4313 1 23 . GLU . 4313 1 24 . ILE . 4313 1 25 . GLN . 4313 1 26 . GLN . 4313 1 27 . GLN . 4313 1 28 . LEU . 4313 1 29 . ASN . 4313 1 30 . ALA . 4313 1 31 . LYS . 4313 1 32 . GLY . 4313 1 33 . VAL . 4313 1 34 . ARG . 4313 1 35 . PHE . 4313 1 36 . GLU . 4313 1 37 . ARG . 4313 1 38 . TRP . 4313 1 39 . GLN . 4313 1 40 . ALA . 4313 1 41 . ASP . 4313 1 42 . ARG . 4313 1 43 . ASP . 4313 1 44 . LEU . 4313 1 45 . GLY . 4313 1 46 . ALA . 4313 1 47 . ALA . 4313 1 48 . PRO . 4313 1 49 . THR . 4313 1 50 . ALA . 4313 1 51 . GLU . 4313 1 52 . THR . 4313 1 53 . VAL . 4313 1 54 . ILE . 4313 1 55 . ALA . 4313 1 56 . ALA . 4313 1 57 . TYR . 4313 1 58 . GLN . 4313 1 59 . HIS . 4313 1 60 . ALA . 4313 1 61 . ILE . 4313 1 62 . ASP . 4313 1 63 . LYS . 4313 1 64 . LEU . 4313 1 65 . VAL . 4313 1 66 . ALA . 4313 1 67 . GLU . 4313 1 68 . LYS . 4313 1 69 . GLY . 4313 1 70 . TYR . 4313 1 71 . GLN . 4313 1 72 . SER . 4313 1 73 . TRP . 4313 1 74 . ASP . 4313 1 75 . VAL . 4313 1 76 . ILE . 4313 1 77 . SER . 4313 1 78 . LEU . 4313 1 79 . ARG . 4313 1 80 . ALA . 4313 1 81 . ASP . 4313 1 82 . ASN . 4313 1 83 . PRO . 4313 1 84 . GLN . 4313 1 85 . LYS . 4313 1 86 . GLU . 4313 1 87 . ALA . 4313 1 88 . LEU . 4313 1 89 . ARG . 4313 1 90 . GLU . 4313 1 91 . LYS . 4313 1 92 . PHE . 4313 1 93 . LEU . 4313 1 94 . ASN . 4313 1 95 . GLU . 4313 1 96 . HIS . 4313 1 97 . THR . 4313 1 98 . HIS . 4313 1 99 . GLY . 4313 1 100 . GLU . 4313 1 101 . ASP . 4313 1 102 . GLU . 4313 1 103 . VAL . 4313 1 104 . ARG . 4313 1 105 . PHE . 4313 1 106 . PHE . 4313 1 107 . VAL . 4313 1 108 . GLU . 4313 1 109 . GLY . 4313 1 110 . ALA . 4313 1 111 . GLY . 4313 1 112 . LEU . 4313 1 113 . PHE . 4313 1 114 . CYS . 4313 1 115 . LEU . 4313 1 116 . HIS . 4313 1 117 . ILE . 4313 1 118 . GLY . 4313 1 119 . ASP . 4313 1 120 . GLU . 4313 1 121 . VAL . 4313 1 122 . PHE . 4313 1 123 . GLN . 4313 1 124 . VAL . 4313 1 125 . LEU . 4313 1 126 . CYS . 4313 1 127 . GLU . 4313 1 128 . LYS . 4313 1 129 . ASN . 4313 1 130 . ASP . 4313 1 131 . LEU . 4313 1 132 . ILE . 4313 1 133 . SER . 4313 1 134 . VAL . 4313 1 135 . PRO . 4313 1 136 . ALA . 4313 1 137 . HIS . 4313 1 138 . THR . 4313 1 139 . PRO . 4313 1 140 . HIS . 4313 1 141 . TRP . 4313 1 142 . PHE . 4313 1 143 . ASP . 4313 1 144 . MET . 4313 1 145 . GLY . 4313 1 146 . SER . 4313 1 147 . GLU . 4313 1 148 . PRO . 4313 1 149 . ASN . 4313 1 150 . PHE . 4313 1 151 . THR . 4313 1 152 . ALA . 4313 1 153 . ILE . 4313 1 154 . ARG . 4313 1 155 . ILE . 4313 1 156 . PHE . 4313 1 157 . ASP . 4313 1 158 . ASN . 4313 1 159 . PRO . 4313 1 160 . GLU . 4313 1 161 . GLY . 4313 1 162 . TRP . 4313 1 163 . ILE . 4313 1 164 . ALA . 4313 1 165 . GLN . 4313 1 166 . PHE . 4313 1 167 . THR . 4313 1 168 . GLY . 4313 1 169 . ASP . 4313 1 170 . ASP . 4313 1 171 . ILE . 4313 1 172 . ALA . 4313 1 173 . SER . 4313 1 174 . ALA . 4313 1 175 . TYR . 4313 1 176 . PRO . 4313 1 177 . ARG . 4313 1 178 . LEU . 4313 1 179 . ALA . 4313 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 . SER 1 1 4313 1 . ALA 2 2 4313 1 . LEU 3 3 4313 1 . THR 4 4 4313 1 . ILE 5 5 4313 1 . PHE 6 6 4313 1 . SER 7 7 4313 1 . VAL 8 8 4313 1 . LYS 9 9 4313 1 . ASP 10 10 4313 1 . PRO 11 11 4313 1 . GLN 12 12 4313 1 . ASN 13 13 4313 1 . SER 14 14 4313 1 . LEU 15 15 4313 1 . TRP 16 16 4313 1 . HIS 17 17 4313 1 . SER 18 18 4313 1 . THR 19 19 4313 1 . ASN 20 20 4313 1 . ALA 21 21 4313 1 . GLU 22 22 4313 1 . GLU 23 23 4313 1 . ILE 24 24 4313 1 . GLN 25 25 4313 1 . GLN 26 26 4313 1 . GLN 27 27 4313 1 . LEU 28 28 4313 1 . ASN 29 29 4313 1 . ALA 30 30 4313 1 . LYS 31 31 4313 1 . GLY 32 32 4313 1 . VAL 33 33 4313 1 . ARG 34 34 4313 1 . PHE 35 35 4313 1 . GLU 36 36 4313 1 . ARG 37 37 4313 1 . TRP 38 38 4313 1 . GLN 39 39 4313 1 . ALA 40 40 4313 1 . ASP 41 41 4313 1 . ARG 42 42 4313 1 . ASP 43 43 4313 1 . LEU 44 44 4313 1 . GLY 45 45 4313 1 . ALA 46 46 4313 1 . ALA 47 47 4313 1 . PRO 48 48 4313 1 . THR 49 49 4313 1 . ALA 50 50 4313 1 . GLU 51 51 4313 1 . THR 52 52 4313 1 . VAL 53 53 4313 1 . ILE 54 54 4313 1 . ALA 55 55 4313 1 . ALA 56 56 4313 1 . TYR 57 57 4313 1 . GLN 58 58 4313 1 . HIS 59 59 4313 1 . ALA 60 60 4313 1 . ILE 61 61 4313 1 . ASP 62 62 4313 1 . LYS 63 63 4313 1 . LEU 64 64 4313 1 . VAL 65 65 4313 1 . ALA 66 66 4313 1 . GLU 67 67 4313 1 . LYS 68 68 4313 1 . GLY 69 69 4313 1 . TYR 70 70 4313 1 . GLN 71 71 4313 1 . SER 72 72 4313 1 . TRP 73 73 4313 1 . ASP 74 74 4313 1 . VAL 75 75 4313 1 . ILE 76 76 4313 1 . SER 77 77 4313 1 . LEU 78 78 4313 1 . ARG 79 79 4313 1 . ALA 80 80 4313 1 . ASP 81 81 4313 1 . ASN 82 82 4313 1 . PRO 83 83 4313 1 . GLN 84 84 4313 1 . LYS 85 85 4313 1 . GLU 86 86 4313 1 . ALA 87 87 4313 1 . LEU 88 88 4313 1 . ARG 89 89 4313 1 . GLU 90 90 4313 1 . LYS 91 91 4313 1 . PHE 92 92 4313 1 . LEU 93 93 4313 1 . ASN 94 94 4313 1 . GLU 95 95 4313 1 . HIS 96 96 4313 1 . THR 97 97 4313 1 . HIS 98 98 4313 1 . GLY 99 99 4313 1 . GLU 100 100 4313 1 . ASP 101 101 4313 1 . GLU 102 102 4313 1 . VAL 103 103 4313 1 . ARG 104 104 4313 1 . PHE 105 105 4313 1 . PHE 106 106 4313 1 . VAL 107 107 4313 1 . GLU 108 108 4313 1 . GLY 109 109 4313 1 . ALA 110 110 4313 1 . GLY 111 111 4313 1 . LEU 112 112 4313 1 . PHE 113 113 4313 1 . CYS 114 114 4313 1 . LEU 115 115 4313 1 . HIS 116 116 4313 1 . ILE 117 117 4313 1 . GLY 118 118 4313 1 . ASP 119 119 4313 1 . GLU 120 120 4313 1 . VAL 121 121 4313 1 . PHE 122 122 4313 1 . GLN 123 123 4313 1 . VAL 124 124 4313 1 . LEU 125 125 4313 1 . CYS 126 126 4313 1 . GLU 127 127 4313 1 . LYS 128 128 4313 1 . ASN 129 129 4313 1 . ASP 130 130 4313 1 . LEU 131 131 4313 1 . ILE 132 132 4313 1 . SER 133 133 4313 1 . VAL 134 134 4313 1 . PRO 135 135 4313 1 . ALA 136 136 4313 1 . HIS 137 137 4313 1 . THR 138 138 4313 1 . PRO 139 139 4313 1 . HIS 140 140 4313 1 . TRP 141 141 4313 1 . PHE 142 142 4313 1 . ASP 143 143 4313 1 . MET 144 144 4313 1 . GLY 145 145 4313 1 . SER 146 146 4313 1 . GLU 147 147 4313 1 . PRO 148 148 4313 1 . ASN 149 149 4313 1 . PHE 150 150 4313 1 . THR 151 151 4313 1 . ALA 152 152 4313 1 . ILE 153 153 4313 1 . ARG 154 154 4313 1 . ILE 155 155 4313 1 . PHE 156 156 4313 1 . ASP 157 157 4313 1 . ASN 158 158 4313 1 . PRO 159 159 4313 1 . GLU 160 160 4313 1 . GLY 161 161 4313 1 . TRP 162 162 4313 1 . ILE 163 163 4313 1 . ALA 164 164 4313 1 . GLN 165 165 4313 1 . PHE 166 166 4313 1 . THR 167 167 4313 1 . GLY 168 168 4313 1 . ASP 169 169 4313 1 . ASP 170 170 4313 1 . ILE 171 171 4313 1 . ALA 172 172 4313 1 . SER 173 173 4313 1 . ALA 174 174 4313 1 . TYR 175 175 4313 1 . PRO 176 176 4313 1 . ARG 177 177 4313 1 . LEU 178 178 4313 1 . ALA 179 179 4313 1 stop_ save_ save_NI _Entity.Sf_category entity _Entity.Sf_framecode NI _Entity.Entry_ID 4313 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name NI _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID NI _Entity.Nonpolymer_comp_label $chem_comp_NI _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . NI . 4313 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4313 _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 $ARD_monomer . 573 organism . 'Klebsiella pneumoniae' Klebsiella . . Eubacteria . Klebsiella pneumoniae . . . . . . . . . . . . . . . . . . . . . 4313 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 4313 _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 $ARD_monomer . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4313 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NI _Chem_comp.Entry_ID 4313 _Chem_comp.ID NI _Chem_comp.Provenance . _Chem_comp.Name 'NICKEL (II) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NI _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NI _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ni _Chem_comp.Formula_weight 58.693 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 13 14:44:59 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Ni/q+2 InChI InChI 1.03 4313 NI [Ni++] SMILES CACTVS 3.341 4313 NI [Ni++] SMILES_CANONICAL CACTVS 3.341 4313 NI [Ni+2] SMILES ACDLabs 10.04 4313 NI [Ni+2] SMILES 'OpenEye OEToolkits' 1.5.0 4313 NI [Ni+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4313 NI VEQPNABPJHWNSG-UHFFFAOYSA-N InChIKey InChI 1.03 4313 NI stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID nickel(2+) 'SYSTEMATIC NAME' ACDLabs 10.04 4313 NI 'nickel(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4313 NI stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID NI . NI . . NI . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4313 NI stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4313 _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 'acireductone dioxygenase' '[U-98% 15N]' . . 1 $ARD_monomer . . 3 . . mM . . . . 4313 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4313 _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 'acireductone dioxygenase' '[U-98% 13C; U-98% 15N]' . . 1 $ARD_monomer . . 2.0 . . mM . . . . 4313 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 4313 _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 'acireductone dioxygenase' '[U-98% 13C; U-98% 15N]' . . 1 $ARD_monomer . . 2.0 . . mM . . . . 4313 3 2 C12E5/n-hexanol . . . . . . . 5 . . % . . . . 4313 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 4313 _Sample.ID 4 _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 'acireductone dioxygenase' '[U-98% 13C; U-98% 15N]' . . 1 $ARD_monomer . . 2.0 . . mM . . . . 4313 4 2 'filamentous phage' . . . . . . . 5 . . % . . . . 4313 4 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 4313 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 0.2 pH 4313 1 temperature 298 2 K 4313 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4313 _Software.ID 1 _Software.Name FELIX _Software.Version 97 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignment 4313 1 processing 4313 1 stop_ save_ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 4313 _Software.ID 2 _Software.Name nmrPipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 4313 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 4313 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity Plus' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 4313 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 4313 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4313 _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 Varian 'Unity Plus' . 750 . . . 4313 1 2 spectrometer_2 Bruker DMX . 600 . . . 4313 1 3 spectrometer_3 Bruker AMX . 500 . . . 4313 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 4313 _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 NOESY-1H . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4313 1 2 '15N HSQC' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4313 1 3 TOCSY-1H . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4313 1 4 HNCO . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4313 1 5 HNCA . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4313 1 6 HN(CO)CA . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4313 1 7 CBCA(CO)NH . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4313 1 8 HBHA(CBCACO)NH . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4313 1 9 gd-HCACO . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4313 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4313 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4313 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . . . . . . . 4313 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4313 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4313 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4313 1 . . 2 $sample_2 . 4313 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER HA H 1 4.27 0.005 . 1 . . . . . . . . 4313 1 2 . 1 1 1 1 SER HB2 H 1 3.14 0.005 . 1 . . . . . . . . 4313 1 3 . 1 1 1 1 SER C C 13 169.2 0.2 . 1 . . . . . . . . 4313 1 4 . 1 1 1 1 SER CA C 13 57.7 0.2 . 1 . . . . . . . . 4313 1 5 . 1 1 1 1 SER CB C 13 61.5 0.2 . 1 . . . . . . . . 4313 1 6 . 1 1 2 2 ALA H H 1 8.51 0.005 . 1 . . . . . . . . 4313 1 7 . 1 1 2 2 ALA HA H 1 4.94 0.005 . 1 . . . . . . . . 4313 1 8 . 1 1 2 2 ALA HB1 H 1 1.4 0.005 . 1 . . . . . . . . 4313 1 9 . 1 1 2 2 ALA HB2 H 1 1.4 0.005 . 1 . . . . . . . . 4313 1 10 . 1 1 2 2 ALA HB3 H 1 1.4 0.005 . 1 . . . . . . . . 4313 1 11 . 1 1 2 2 ALA C C 13 174.5 0.2 . 1 . . . . . . . . 4313 1 12 . 1 1 2 2 ALA CA C 13 52.2 0.2 . 1 . . . . . . . . 4313 1 13 . 1 1 2 2 ALA CB C 13 18.5 0.2 . 1 . . . . . . . . 4313 1 14 . 1 1 2 2 ALA N N 15 120.8 0.2 . 1 . . . . . . . . 4313 1 15 . 1 1 3 3 LEU H H 1 8.42 0.005 . 1 . . . . . . . . 4313 1 16 . 1 1 3 3 LEU HA H 1 5.55 0.005 . 1 . . . . . . . . 4313 1 17 . 1 1 3 3 LEU HB2 H 1 1.3 0.005 . 1 . . . . . . . . 4313 1 18 . 1 1 3 3 LEU HB3 H 1 1.81 0.005 . 1 . . . . . . . . 4313 1 19 . 1 1 3 3 LEU HG H 1 1.54 0.005 . 1 . . . . . . . . 4313 1 20 . 1 1 3 3 LEU HD11 H 1 1 0.005 . 1 . . . . . . . . 4313 1 21 . 1 1 3 3 LEU HD12 H 1 1 0.005 . 1 . . . . . . . . 4313 1 22 . 1 1 3 3 LEU HD13 H 1 1 0.005 . 1 . . . . . . . . 4313 1 23 . 1 1 3 3 LEU HD21 H 1 0.85 0.005 . 1 . . . . . . . . 4313 1 24 . 1 1 3 3 LEU HD22 H 1 0.85 0.005 . 1 . . . . . . . . 4313 1 25 . 1 1 3 3 LEU HD23 H 1 0.85 0.005 . 1 . . . . . . . . 4313 1 26 . 1 1 3 3 LEU C C 13 173.5 0.2 . 1 . . . . . . . . 4313 1 27 . 1 1 3 3 LEU CA C 13 53.6 0.2 . 1 . . . . . . . . 4313 1 28 . 1 1 3 3 LEU CB C 13 47.6 0.2 . 9 . . . . . . . . 4313 1 29 . 1 1 3 3 LEU CG C 13 28.1 0.2 . 1 . . . . . . . . 4313 1 30 . 1 1 3 3 LEU CD1 C 13 24.8 0.2 . 9 . . . . . . . . 4313 1 31 . 1 1 3 3 LEU CD2 C 13 27.8 0.2 . 9 . . . . . . . . 4313 1 32 . 1 1 3 3 LEU N N 15 120 0.2 . 1 . . . . . . . . 4313 1 33 . 1 1 4 4 THR H H 1 8.88 0.005 . 1 . . . . . . . . 4313 1 34 . 1 1 4 4 THR HA H 1 5.36 0.005 . 1 . . . . . . . . 4313 1 35 . 1 1 4 4 THR HB H 1 4.04 0.005 . 1 . . . . . . . . 4313 1 36 . 1 1 4 4 THR HG21 H 1 1.06 0.005 . 1 . . . . . . . . 4313 1 37 . 1 1 4 4 THR HG22 H 1 1.06 0.005 . 1 . . . . . . . . 4313 1 38 . 1 1 4 4 THR HG23 H 1 1.06 0.005 . 1 . . . . . . . . 4313 1 39 . 1 1 4 4 THR C C 13 177.9 0.2 . 1 . . . . . . . . 4313 1 40 . 1 1 4 4 THR CA C 13 61.7 0.2 . 1 . . . . . . . . 4313 1 41 . 1 1 4 4 THR CB C 13 71 0.2 . 1 . . . . . . . . 4313 1 42 . 1 1 4 4 THR CG2 C 13 24.2 0.2 . 1 . . . . . . . . 4313 1 43 . 1 1 4 4 THR N N 15 123 0.2 . 1 . . . . . . . . 4313 1 44 . 1 1 5 5 ILE H H 1 8.96 0.005 . 1 . . . . . . . . 4313 1 45 . 1 1 5 5 ILE HA H 1 4.78 0.005 . 1 . . . . . . . . 4313 1 46 . 1 1 5 5 ILE HB H 1 1.44 0.005 . 1 . . . . . . . . 4313 1 47 . 1 1 5 5 ILE HG12 H 1 1.35 0.005 . 9 . . . . . . . . 4313 1 48 . 1 1 5 5 ILE HG13 H 1 1.4 0.005 . 9 . . . . . . . . 4313 1 49 . 1 1 5 5 ILE HG21 H 1 0.34 0.005 . 1 . . . . . . . . 4313 1 50 . 1 1 5 5 ILE HG22 H 1 0.34 0.005 . 1 . . . . . . . . 4313 1 51 . 1 1 5 5 ILE HG23 H 1 0.34 0.005 . 1 . . . . . . . . 4313 1 52 . 1 1 5 5 ILE HD11 H 1 0.13 0.005 . 1 . . . . . . . . 4313 1 53 . 1 1 5 5 ILE HD12 H 1 0.13 0.005 . 1 . . . . . . . . 4313 1 54 . 1 1 5 5 ILE HD13 H 1 0.13 0.005 . 1 . . . . . . . . 4313 1 55 . 1 1 5 5 ILE C C 13 174.1 0.2 . 1 . . . . . . . . 4313 1 56 . 1 1 5 5 ILE CA C 13 60.8 0.2 . 1 . . . . . . . . 4313 1 57 . 1 1 5 5 ILE CB C 13 40.5 0.2 . 1 . . . . . . . . 4313 1 58 . 1 1 5 5 ILE CG2 C 13 17.2 0.2 . 1 . . . . . . . . 4313 1 59 . 1 1 5 5 ILE CD1 C 13 13.9 0.2 . 1 . . . . . . . . 4313 1 60 . 1 1 5 5 ILE N N 15 126.8 0.2 . 1 . . . . . . . . 4313 1 61 . 1 1 6 6 PHE H H 1 9.4 0.005 . 1 . . . . . . . . 4313 1 62 . 1 1 6 6 PHE HA H 1 4.89 0.005 . 1 . . . . . . . . 4313 1 63 . 1 1 6 6 PHE HB2 H 1 3.47 0.005 . 1 . . . . . . . . 4313 1 64 . 1 1 6 6 PHE HB3 H 1 2.8 0.005 . 1 . . . . . . . . 4313 1 65 . 1 1 6 6 PHE HD1 H 1 7.19 0.005 . 1 . . . . . . . . 4313 1 66 . 1 1 6 6 PHE HD2 H 1 7.19 0.005 . 1 . . . . . . . . 4313 1 67 . 1 1 6 6 PHE HE1 H 1 7.28 0.005 . 1 . . . . . . . . 4313 1 68 . 1 1 6 6 PHE HE2 H 1 7.28 0.005 . 1 . . . . . . . . 4313 1 69 . 1 1 6 6 PHE C C 13 176.3 0.2 . 1 . . . . . . . . 4313 1 70 . 1 1 6 6 PHE CA C 13 56.6 0.2 . 1 . . . . . . . . 4313 1 71 . 1 1 6 6 PHE CB C 13 43.9 0.2 . 1 . . . . . . . . 4313 1 72 . 1 1 6 6 PHE CD1 C 13 129.2 0.2 . 1 . . . . . . . . 4313 1 73 . 1 1 6 6 PHE CD2 C 13 129.2 0.2 . 1 . . . . . . . . 4313 1 74 . 1 1 6 6 PHE N N 15 124.8 0.2 . 1 . . . . . . . . 4313 1 75 . 1 1 7 7 SER H H 1 9.79 0.005 . 1 . . . . . . . . 4313 1 76 . 1 1 7 7 SER HA H 1 5.02 0.005 . 1 . . . . . . . . 4313 1 77 . 1 1 7 7 SER HB2 H 1 4.3 0.005 . 2 . . . . . . . . 4313 1 78 . 1 1 7 7 SER HB3 H 1 3.92 0.005 . 2 . . . . . . . . 4313 1 79 . 1 1 7 7 SER C C 13 177.6 0.2 . 1 . . . . . . . . 4313 1 80 . 1 1 7 7 SER CA C 13 57.1 0.2 . 1 . . . . . . . . 4313 1 81 . 1 1 7 7 SER CB C 13 64 0.2 . 1 . . . . . . . . 4313 1 82 . 1 1 7 7 SER N N 15 115.6 0.2 . 1 . . . . . . . . 4313 1 83 . 1 1 8 8 VAL H H 1 8.16 0.005 . 1 . . . . . . . . 4313 1 84 . 1 1 8 8 VAL HA H 1 4.43 0.005 . 1 . . . . . . . . 4313 1 85 . 1 1 8 8 VAL HB H 1 2.2 0.005 . 1 . . . . . . . . 4313 1 86 . 1 1 8 8 VAL HG11 H 1 0.85 0.005 . 1 . . . . . . . . 4313 1 87 . 1 1 8 8 VAL HG12 H 1 0.85 0.005 . 1 . . . . . . . . 4313 1 88 . 1 1 8 8 VAL HG13 H 1 0.85 0.005 . 1 . . . . . . . . 4313 1 89 . 1 1 8 8 VAL HG21 H 1 0.95 0.005 . 1 . . . . . . . . 4313 1 90 . 1 1 8 8 VAL HG22 H 1 0.95 0.005 . 1 . . . . . . . . 4313 1 91 . 1 1 8 8 VAL HG23 H 1 0.95 0.005 . 1 . . . . . . . . 4313 1 92 . 1 1 8 8 VAL C C 13 177.3 0.2 . 1 . . . . . . . . 4313 1 93 . 1 1 8 8 VAL CA C 13 63.3 0.2 . 1 . . . . . . . . 4313 1 94 . 1 1 8 8 VAL CB C 13 31.3 0.2 . 1 . . . . . . . . 4313 1 95 . 1 1 8 8 VAL CG1 C 13 20.7 0.2 . 1 . . . . . . . . 4313 1 96 . 1 1 8 8 VAL CG2 C 13 19 0.2 . 1 . . . . . . . . 4313 1 97 . 1 1 8 8 VAL N N 15 122 0.2 . 1 . . . . . . . . 4313 1 98 . 1 1 9 9 LYS H H 1 8.03 0.005 . 1 . . . . . . . . 4313 1 99 . 1 1 9 9 LYS HA H 1 4.21 0.005 . 1 . . . . . . . . 4313 1 100 . 1 1 9 9 LYS HB2 H 1 1.95 0.005 . 2 . . . . . . . . 4313 1 101 . 1 1 9 9 LYS HB3 H 1 1.75 0.005 . 2 . . . . . . . . 4313 1 102 . 1 1 9 9 LYS HG2 H 1 1.45 0.005 . 2 . . . . . . . . 4313 1 103 . 1 1 9 9 LYS HD2 H 1 1.26 0.005 . 2 . . . . . . . . 4313 1 104 . 1 1 9 9 LYS HD3 H 1 1.13 0.005 . 2 . . . . . . . . 4313 1 105 . 1 1 9 9 LYS HE2 H 1 3.11 0.005 . 1 . . . . . . . . 4313 1 106 . 1 1 9 9 LYS HE3 H 1 3.11 0.005 . 1 . . . . . . . . 4313 1 107 . 1 1 9 9 LYS C C 13 176.9 0.2 . 1 . . . . . . . . 4313 1 108 . 1 1 9 9 LYS CA C 13 56.8 0.2 . 1 . . . . . . . . 4313 1 109 . 1 1 9 9 LYS CB C 13 32.7 0.2 . 1 . . . . . . . . 4313 1 110 . 1 1 9 9 LYS N N 15 117.3 0.2 . 1 . . . . . . . . 4313 1 111 . 1 1 10 10 ASP H H 1 7.68 0.005 . 1 . . . . . . . . 4313 1 112 . 1 1 10 10 ASP HA H 1 5 0.005 . 1 . . . . . . . . 4313 1 113 . 1 1 10 10 ASP HB2 H 1 3.1 0.005 . 2 . . . . . . . . 4313 1 114 . 1 1 10 10 ASP HB3 H 1 2.56 0.005 . 2 . . . . . . . . 4313 1 115 . 1 1 10 10 ASP C C 13 173 0.2 . 1 . . . . . . . . 4313 1 116 . 1 1 10 10 ASP CA C 13 51.7 0.2 . 1 . . . . . . . . 4313 1 117 . 1 1 10 10 ASP CB C 13 41.8 0.2 . 1 . . . . . . . . 4313 1 118 . 1 1 10 10 ASP N N 15 114.5 0.2 . 1 . . . . . . . . 4313 1 119 . 1 1 11 11 PRO HA H 1 4.14 0.005 . 1 . . . . . . . . 4313 1 120 . 1 1 11 11 PRO HB2 H 1 1.19 0.005 . 2 . . . . . . . . 4313 1 121 . 1 1 11 11 PRO HB3 H 1 1.03 0.005 . 2 . . . . . . . . 4313 1 122 . 1 1 11 11 PRO HG2 H 1 1.62 0.005 . 1 . . . . . . . . 4313 1 123 . 1 1 11 11 PRO HG3 H 1 1.62 0.005 . 1 . . . . . . . . 4313 1 124 . 1 1 11 11 PRO HD2 H 1 3.61 0.005 . 2 . . . . . . . . 4313 1 125 . 1 1 11 11 PRO HD3 H 1 3.35 0.005 . 2 . . . . . . . . 4313 1 126 . 1 1 11 11 PRO C C 13 174.5 0.2 . 1 . . . . . . . . 4313 1 127 . 1 1 11 11 PRO CA C 13 63.7 0.2 . 1 . . . . . . . . 4313 1 128 . 1 1 11 11 PRO CB C 13 32.0 0.2 . 1 . . . . . . . . 4313 1 129 . 1 1 11 11 PRO CG C 13 27.0 0.2 . 1 . . . . . . . . 4313 1 130 . 1 1 11 11 PRO CD C 13 50.3 0.2 . 1 . . . . . . . . 4313 1 131 . 1 1 12 12 GLN H H 1 7.78 0.005 . 1 . . . . . . . . 4313 1 132 . 1 1 12 12 GLN HA H 1 4.32 0.005 . 1 . . . . . . . . 4313 1 133 . 1 1 12 12 GLN HB2 H 1 2.14 0.005 . 2 . . . . . . . . 4313 1 134 . 1 1 12 12 GLN HB3 H 1 2.00 0.005 . 2 . . . . . . . . 4313 1 135 . 1 1 12 12 GLN HG2 H 1 2.26 0.005 . 2 . . . . . . . . 4313 1 136 . 1 1 12 12 GLN HG3 H 1 2.06 0.005 . 2 . . . . . . . . 4313 1 137 . 1 1 12 12 GLN HE21 H 1 6.75 0.005 . 2 . . . . . . . . 4313 1 138 . 1 1 12 12 GLN HE22 H 1 7.50 0.005 . 2 . . . . . . . . 4313 1 139 . 1 1 12 12 GLN C C 13 176.6 0.2 . 1 . . . . . . . . 4313 1 140 . 1 1 12 12 GLN CA C 13 56.3 0.2 . 1 . . . . . . . . 4313 1 141 . 1 1 12 12 GLN CB C 13 29.9 0.2 . 1 . . . . . . . . 4313 1 142 . 1 1 12 12 GLN N N 15 111.6 0.2 . 1 . . . . . . . . 4313 1 143 . 1 1 12 12 GLN NE2 N 15 112.4 0.2 . 1 . . . . . . . . 4313 1 144 . 1 1 13 13 ASN H H 1 7.35 0.005 . 1 . . . . . . . . 4313 1 145 . 1 1 13 13 ASN HA H 1 5.15 0.005 . 1 . . . . . . . . 4313 1 146 . 1 1 13 13 ASN HB2 H 1 2.82 0.005 . 2 . . . . . . . . 4313 1 147 . 1 1 13 13 ASN HB3 H 1 2.58 0.005 . 2 . . . . . . . . 4313 1 148 . 1 1 13 13 ASN HD21 H 1 8.75 0.005 . 2 . . . . . . . . 4313 1 149 . 1 1 13 13 ASN HD22 H 1 6.98 0.005 . 2 . . . . . . . . 4313 1 150 . 1 1 13 13 ASN C C 13 173.5 0.2 . 1 . . . . . . . . 4313 1 151 . 1 1 13 13 ASN CA C 13 52 0.2 . 1 . . . . . . . . 4313 1 152 . 1 1 13 13 ASN CB C 13 40.4 0.2 . 1 . . . . . . . . 4313 1 153 . 1 1 13 13 ASN N N 15 117.5 0.2 . 1 . . . . . . . . 4313 1 154 . 1 1 13 13 ASN ND2 N 15 118.6 0.2 . 1 . . . . . . . . 4313 1 155 . 1 1 14 14 SER H H 1 8.75 0.005 . 1 . . . . . . . . 4313 1 156 . 1 1 14 14 SER HA H 1 3.62 0.005 . 1 . . . . . . . . 4313 1 157 . 1 1 14 14 SER HB2 H 1 3.42 0.005 . 2 . . . . . . . . 4313 1 158 . 1 1 14 14 SER HB3 H 1 3.1 0.005 . 2 . . . . . . . . 4313 1 159 . 1 1 14 14 SER C C 13 174.4 0.2 . 1 . . . . . . . . 4313 1 160 . 1 1 14 14 SER CA C 13 58.2 0.2 . 1 . . . . . . . . 4313 1 161 . 1 1 14 14 SER CB C 13 63.6 0.2 . 1 . . . . . . . . 4313 1 162 . 1 1 14 14 SER N N 15 120 0.2 . 1 . . . . . . . . 4313 1 163 . 1 1 15 15 LEU H H 1 9.1 0.005 . 1 . . . . . . . . 4313 1 164 . 1 1 15 15 LEU HA H 1 4.4 0.005 . 1 . . . . . . . . 4313 1 165 . 1 1 15 15 LEU HB2 H 1 1.71 0.005 . 2 . . . . . . . . 4313 1 166 . 1 1 15 15 LEU HB3 H 1 1.57 0.005 . 2 . . . . . . . . 4313 1 167 . 1 1 15 15 LEU HG H 1 1.05 0.005 . 1 . . . . . . . . 4313 1 168 . 1 1 15 15 LEU HD11 H 1 0.91 0.005 . 2 . . . . . . . . 4313 1 169 . 1 1 15 15 LEU HD12 H 1 0.91 0.005 . 2 . . . . . . . . 4313 1 170 . 1 1 15 15 LEU HD13 H 1 0.91 0.005 . 2 . . . . . . . . 4313 1 171 . 1 1 15 15 LEU HD21 H 1 0.95 0.005 . 2 . . . . . . . . 4313 1 172 . 1 1 15 15 LEU HD22 H 1 0.95 0.005 . 2 . . . . . . . . 4313 1 173 . 1 1 15 15 LEU HD23 H 1 0.95 0.005 . 2 . . . . . . . . 4313 1 174 . 1 1 15 15 LEU C C 13 177.8 0.2 . 1 . . . . . . . . 4313 1 175 . 1 1 15 15 LEU CA C 13 54.4 0.2 . 1 . . . . . . . . 4313 1 176 . 1 1 15 15 LEU CB C 13 39.2 0.2 . 9 . . . . . . . . 4313 1 177 . 1 1 15 15 LEU CD1 C 13 25.6 0.2 . 2 . . . . . . . . 4313 1 178 . 1 1 15 15 LEU CD2 C 13 22.7 0.2 . 2 . . . . . . . . 4313 1 179 . 1 1 15 15 LEU N N 15 119.7 0.2 . 1 . . . . . . . . 4313 1 180 . 1 1 16 16 TRP H H 1 7.44 0.005 . 1 . . . . . . . . 4313 1 181 . 1 1 16 16 TRP HA H 1 4.45 0.005 . 1 . . . . . . . . 4313 1 182 . 1 1 16 16 TRP HB2 H 1 3.16 0.005 . 2 . . . . . . . . 4313 1 183 . 1 1 16 16 TRP HB3 H 1 2.7 0.005 . 2 . . . . . . . . 4313 1 184 . 1 1 16 16 TRP HD1 H 1 7.36 0.005 . 1 . . . . . . . . 4313 1 185 . 1 1 16 16 TRP HE1 H 1 10.16 0.005 . 1 . . . . . . . . 4313 1 186 . 1 1 16 16 TRP HE3 H 1 7.00 0.005 . 1 . . . . . . . . 4313 1 187 . 1 1 16 16 TRP HZ2 H 1 7.44 0.005 . 1 . . . . . . . . 4313 1 188 . 1 1 16 16 TRP HZ3 H 1 6.59 0.005 . 1 . . . . . . . . 4313 1 189 . 1 1 16 16 TRP HH2 H 1 6.66 0.005 . 1 . . . . . . . . 4313 1 190 . 1 1 16 16 TRP C C 13 173.9 0.2 . 1 . . . . . . . . 4313 1 191 . 1 1 16 16 TRP CA C 13 58.4 0.2 . 1 . . . . . . . . 4313 1 192 . 1 1 16 16 TRP CB C 13 38.5 0.2 . 1 . . . . . . . . 4313 1 193 . 1 1 16 16 TRP CD1 C 13 125.6 0.2 . 1 . . . . . . . . 4313 1 194 . 1 1 16 16 TRP CE3 C 13 117.5 0.2 . 1 . . . . . . . . 4313 1 195 . 1 1 16 16 TRP CZ3 C 13 118.6 0.2 . 1 . . . . . . . . 4313 1 196 . 1 1 16 16 TRP CH2 C 13 121.0 0.2 . 1 . . . . . . . . 4313 1 197 . 1 1 16 16 TRP N N 15 119.1 0.2 . 1 . . . . . . . . 4313 1 198 . 1 1 16 16 TRP NE1 N 15 130.2 0.2 . 1 . . . . . . . . 4313 1 199 . 1 1 17 17 HIS H H 1 7.79 0.005 . 1 . . . . . . . . 4313 1 200 . 1 1 17 17 HIS HA H 1 5.6 0.005 . 1 . . . . . . . . 4313 1 201 . 1 1 17 17 HIS HB2 H 1 3.02 0.005 . 2 . . . . . . . . 4313 1 202 . 1 1 17 17 HIS HB3 H 1 2.66 0.005 . 2 . . . . . . . . 4313 1 203 . 1 1 17 17 HIS HD2 H 1 6.92 0.005 . 1 . . . . . . . . 4313 1 204 . 1 1 17 17 HIS HE1 H 1 7.74 0.005 . 1 . . . . . . . . 4313 1 205 . 1 1 17 17 HIS C C 13 173 0.2 . 1 . . . . . . . . 4313 1 206 . 1 1 17 17 HIS CA C 13 55.6 0.2 . 1 . . . . . . . . 4313 1 207 . 1 1 17 17 HIS CB C 13 32.7 0.2 . 1 . . . . . . . . 4313 1 208 . 1 1 17 17 HIS CD2 C 13 118.9 0.2 . 1 . . . . . . . . 4313 1 209 . 1 1 17 17 HIS CE1 C 13 134.8 0.2 . 1 . . . . . . . . 4313 1 210 . 1 1 17 17 HIS N N 15 126.1 0.2 . 1 . . . . . . . . 4313 1 211 . 1 1 18 18 SER H H 1 7.9 0.005 . 1 . . . . . . . . 4313 1 212 . 1 1 18 18 SER HA H 1 4.05 0.005 . 1 . . . . . . . . 4313 1 213 . 1 1 18 18 SER HB2 H 1 2.98 0.005 . 1 . . . . . . . . 4313 1 214 . 1 1 18 18 SER HB3 H 1 2.98 0.005 . 1 . . . . . . . . 4313 1 215 . 1 1 18 18 SER C C 13 173.5 0.2 . 1 . . . . . . . . 4313 1 216 . 1 1 18 18 SER CA C 13 56.9 0.2 . 1 . . . . . . . . 4313 1 217 . 1 1 18 18 SER CB C 13 67.6 0.2 . 1 . . . . . . . . 4313 1 218 . 1 1 18 18 SER N N 15 117.1 0.2 . 1 . . . . . . . . 4313 1 219 . 1 1 19 19 THR H H 1 8.35 0.005 . 1 . . . . . . . . 4313 1 220 . 1 1 19 19 THR HA H 1 4.8 0.005 . 1 . . . . . . . . 4313 1 221 . 1 1 19 19 THR HB H 1 4.78 0.005 . 1 . . . . . . . . 4313 1 222 . 1 1 19 19 THR HG21 H 1 1.2 0.005 . 1 . . . . . . . . 4313 1 223 . 1 1 19 19 THR HG22 H 1 1.2 0.005 . 1 . . . . . . . . 4313 1 224 . 1 1 19 19 THR HG23 H 1 1.2 0.005 . 1 . . . . . . . . 4313 1 225 . 1 1 19 19 THR C C 13 173.8 0.2 . 1 . . . . . . . . 4313 1 226 . 1 1 19 19 THR CA C 13 60.7 0.2 . 1 . . . . . . . . 4313 1 227 . 1 1 19 19 THR CB C 13 69.6 0.2 . 1 . . . . . . . . 4313 1 228 . 1 1 19 19 THR CG2 C 13 21.45 0.2 . 1 . . . . . . . . 4313 1 229 . 1 1 19 19 THR N N 15 113.5 0.2 . 1 . . . . . . . . 4313 1 230 . 1 1 20 20 ASN H H 1 8.91 0.005 . 1 . . . . . . . . 4313 1 231 . 1 1 20 20 ASN HA H 1 4.76 0.005 . 1 . . . . . . . . 4313 1 232 . 1 1 20 20 ASN HB2 H 1 2.88 0.005 . 2 . . . . . . . . 4313 1 233 . 1 1 20 20 ASN HB3 H 1 2.8 0.005 . 2 . . . . . . . . 4313 1 234 . 1 1 20 20 ASN HD21 H 1 7.80 0.005 . 2 . . . . . . . . 4313 1 235 . 1 1 20 20 ASN HD22 H 1 7.24 0.005 . 2 . . . . . . . . 4313 1 236 . 1 1 20 20 ASN C C 13 175.4 0.2 . 1 . . . . . . . . 4313 1 237 . 1 1 20 20 ASN CA C 13 52.8 0.2 . 1 . . . . . . . . 4313 1 238 . 1 1 20 20 ASN CB C 13 39 0.2 . 1 . . . . . . . . 4313 1 239 . 1 1 20 20 ASN N N 15 124 0.2 . 1 . . . . . . . . 4313 1 240 . 1 1 20 20 ASN ND2 N 15 113.5 0.2 . 1 . . . . . . . . 4313 1 241 . 1 1 21 21 ALA H H 1 9.24 0.005 . 1 . . . . . . . . 4313 1 242 . 1 1 21 21 ALA HA H 1 3.85 0.005 . 1 . . . . . . . . 4313 1 243 . 1 1 21 21 ALA HB1 H 1 1.55 0.005 . 1 . . . . . . . . 4313 1 244 . 1 1 21 21 ALA HB2 H 1 1.55 0.005 . 1 . . . . . . . . 4313 1 245 . 1 1 21 21 ALA HB3 H 1 1.55 0.005 . 1 . . . . . . . . 4313 1 246 . 1 1 21 21 ALA C C 13 178.6 0.2 . 1 . . . . . . . . 4313 1 247 . 1 1 21 21 ALA CA C 13 56.1 0.2 . 1 . . . . . . . . 4313 1 248 . 1 1 21 21 ALA CB C 13 17.8 0.2 . 1 . . . . . . . . 4313 1 249 . 1 1 21 21 ALA N N 15 130 0.2 . 1 . . . . . . . . 4313 1 250 . 1 1 22 22 GLU H H 1 8.3 0.005 . 1 . . . . . . . . 4313 1 251 . 1 1 22 22 GLU HA H 1 4.2 0.005 . 1 . . . . . . . . 4313 1 252 . 1 1 22 22 GLU HB2 H 1 2.25 0.005 . 2 . . . . . . . . 4313 1 253 . 1 1 22 22 GLU HB3 H 1 2.12 0.005 . 2 . . . . . . . . 4313 1 254 . 1 1 22 22 GLU C C 13 179.5 0.2 . 1 . . . . . . . . 4313 1 255 . 1 1 22 22 GLU CA C 13 60.3 0.2 . 1 . . . . . . . . 4313 1 256 . 1 1 22 22 GLU CB C 13 29 0.2 . 1 . . . . . . . . 4313 1 257 . 1 1 22 22 GLU N N 15 117.6 0.2 . 1 . . . . . . . . 4313 1 258 . 1 1 23 23 GLU H H 1 7.69 0.005 . 1 . . . . . . . . 4313 1 259 . 1 1 23 23 GLU HA H 1 4.22 0.005 . 1 . . . . . . . . 4313 1 260 . 1 1 23 23 GLU HB2 H 1 2.42 0.005 . 1 . . . . . . . . 4313 1 261 . 1 1 23 23 GLU HB3 H 1 2.42 0.005 . 1 . . . . . . . . 4313 1 262 . 1 1 23 23 GLU C C 13 179.5 0.2 . 1 . . . . . . . . 4313 1 263 . 1 1 23 23 GLU CA C 13 59.4 0.2 . 1 . . . . . . . . 4313 1 264 . 1 1 23 23 GLU CB C 13 30.1 0.2 . 1 . . . . . . . . 4313 1 265 . 1 1 23 23 GLU N N 15 120 0.2 . 1 . . . . . . . . 4313 1 266 . 1 1 24 24 ILE H H 1 8.5 0.005 . 1 . . . . . . . . 4313 1 267 . 1 1 24 24 ILE HA H 1 3.33 0.005 . 1 . . . . . . . . 4313 1 268 . 1 1 24 24 ILE HB H 1 1.5 0.005 . 1 . . . . . . . . 4313 1 269 . 1 1 24 24 ILE HG12 H 1 1.72 0.005 . 2 . . . . . . . . 4313 1 270 . 1 1 24 24 ILE HG13 H 1 0.78 0.005 . 2 . . . . . . . . 4313 1 271 . 1 1 24 24 ILE HG21 H 1 -0.09 0.005 . 1 . . . . . . . . 4313 1 272 . 1 1 24 24 ILE HG22 H 1 -0.09 0.005 . 1 . . . . . . . . 4313 1 273 . 1 1 24 24 ILE HG23 H 1 -0.09 0.005 . 1 . . . . . . . . 4313 1 274 . 1 1 24 24 ILE HD11 H 1 0.25 0.005 . 1 . . . . . . . . 4313 1 275 . 1 1 24 24 ILE HD12 H 1 0.25 0.005 . 1 . . . . . . . . 4313 1 276 . 1 1 24 24 ILE HD13 H 1 0.25 0.005 . 1 . . . . . . . . 4313 1 277 . 1 1 24 24 ILE C C 13 177.3 0.2 . 1 . . . . . . . . 4313 1 278 . 1 1 24 24 ILE CA C 13 66.1 0.2 . 1 . . . . . . . . 4313 1 279 . 1 1 24 24 ILE CB C 13 39 0.2 . 1 . . . . . . . . 4313 1 280 . 1 1 24 24 ILE CG2 C 13 16 0.2 . 1 . . . . . . . . 4313 1 281 . 1 1 24 24 ILE CD1 C 13 13 0.2 . 1 . . . . . . . . 4313 1 282 . 1 1 24 24 ILE N N 15 120.1 0.2 . 1 . . . . . . . . 4313 1 283 . 1 1 25 25 GLN H H 1 8.35 0.005 . 1 . . . . . . . . 4313 1 284 . 1 1 25 25 GLN HA H 1 3.92 0.005 . 1 . . . . . . . . 4313 1 285 . 1 1 25 25 GLN HB2 H 1 2.37 0.005 . 2 . . . . . . . . 4313 1 286 . 1 1 25 25 GLN HB3 H 1 2.79 0.005 . 2 . . . . . . . . 4313 1 287 . 1 1 25 25 GLN HG2 H 1 1.79 0.005 . 4 . . . . . . . . 4313 1 288 . 1 1 25 25 GLN HG3 H 1 1.71 0.005 . 4 . . . . . . . . 4313 1 289 . 1 1 25 25 GLN C C 13 178.5 0.2 . 1 . . . . . . . . 4313 1 290 . 1 1 25 25 GLN CA C 13 60.1 0.2 . 1 . . . . . . . . 4313 1 291 . 1 1 25 25 GLN CB C 13 29.6 0.2 . 1 . . . . . . . . 4313 1 292 . 1 1 25 25 GLN N N 15 117.5 0.2 . 1 . . . . . . . . 4313 1 293 . 1 1 26 26 GLN H H 1 8.04 0.005 . 1 . . . . . . . . 4313 1 294 . 1 1 26 26 GLN HA H 1 4.09 0.005 . 1 . . . . . . . . 4313 1 295 . 1 1 26 26 GLN HB2 H 1 2.23 0.005 . 2 . . . . . . . . 4313 1 296 . 1 1 26 26 GLN HB3 H 1 2.41 0.005 . 2 . . . . . . . . 4313 1 297 . 1 1 26 26 GLN HG2 H 1 2.63 0.005 . 1 . . . . . . . . 4313 1 298 . 1 1 26 26 GLN HG3 H 1 2.63 0.005 . 1 . . . . . . . . 4313 1 299 . 1 1 26 26 GLN HE21 H 1 7.51 0.005 . 2 . . . . . . . . 4313 1 300 . 1 1 26 26 GLN HE22 H 1 6.85 0.005 . 2 . . . . . . . . 4313 1 301 . 1 1 26 26 GLN C C 13 179.5 0.2 . 1 . . . . . . . . 4313 1 302 . 1 1 26 26 GLN CA C 13 59.3 0.2 . 1 . . . . . . . . 4313 1 303 . 1 1 26 26 GLN N N 15 118.9 0.2 . 1 . . . . . . . . 4313 1 304 . 1 1 26 26 GLN NE2 N 15 111.5 0.2 . 1 . . . . . . . . 4313 1 305 . 1 1 27 27 GLN H H 1 8.05 0.005 . 1 . . . . . . . . 4313 1 306 . 1 1 27 27 GLN HA H 1 3.83 0.005 . 1 . . . . . . . . 4313 1 307 . 1 1 27 27 GLN HB2 H 1 2.39 0.005 . 2 . . . . . . . . 4313 1 308 . 1 1 27 27 GLN HB3 H 1 2.19 0.005 . 2 . . . . . . . . 4313 1 309 . 1 1 27 27 GLN HG2 H 1 2.00 0.005 . 2 . . . . . . . . 4313 1 310 . 1 1 27 27 GLN HG3 H 1 1.17 0.005 . 2 . . . . . . . . 4313 1 311 . 1 1 27 27 GLN HE21 H 1 6.22 0.005 . 2 . . . . . . . . 4313 1 312 . 1 1 27 27 GLN HE22 H 1 6.02 0.005 . 2 . . . . . . . . 4313 1 313 . 1 1 27 27 GLN C C 13 179.2 0.2 . 1 . . . . . . . . 4313 1 314 . 1 1 27 27 GLN CA C 13 58 0.2 . 1 . . . . . . . . 4313 1 315 . 1 1 27 27 GLN N N 15 118.2 0.2 . 1 . . . . . . . . 4313 1 316 . 1 1 27 27 GLN NE2 N 15 109.6 0.2 . 1 . . . . . . . . 4313 1 317 . 1 1 28 28 LEU H H 1 8.09 0.005 . 1 . . . . . . . . 4313 1 318 . 1 1 28 28 LEU HA H 1 3.9 0.005 . 1 . . . . . . . . 4313 1 319 . 1 1 28 28 LEU HB2 H 1 1.73 0.005 . 2 . . . . . . . . 4313 1 320 . 1 1 28 28 LEU HB3 H 1 1.48 0.005 . 2 . . . . . . . . 4313 1 321 . 1 1 28 28 LEU HG H 1 0.85 0.005 . 9 . . . . . . . . 4313 1 322 . 1 1 28 28 LEU HD11 H 1 0.82 0.005 . 1 . . . . . . . . 4313 1 323 . 1 1 28 28 LEU HD12 H 1 0.82 0.005 . 1 . . . . . . . . 4313 1 324 . 1 1 28 28 LEU HD13 H 1 0.82 0.005 . 1 . . . . . . . . 4313 1 325 . 1 1 28 28 LEU HD21 H 1 0.57 0.005 . 1 . . . . . . . . 4313 1 326 . 1 1 28 28 LEU HD22 H 1 0.57 0.005 . 1 . . . . . . . . 4313 1 327 . 1 1 28 28 LEU HD23 H 1 0.57 0.005 . 1 . . . . . . . . 4313 1 328 . 1 1 28 28 LEU C C 13 180 0.2 . 1 . . . . . . . . 4313 1 329 . 1 1 28 28 LEU CA C 13 57.5 0.2 . 1 . . . . . . . . 4313 1 330 . 1 1 28 28 LEU CB C 13 41.4 0.2 . 1 . . . . . . . . 4313 1 331 . 1 1 28 28 LEU CD1 C 13 21.4 0.2 . 1 . . . . . . . . 4313 1 332 . 1 1 28 28 LEU CD2 C 13 26.9 0.2 . 1 . . . . . . . . 4313 1 333 . 1 1 28 28 LEU N N 15 116.8 0.2 . 1 . . . . . . . . 4313 1 334 . 1 1 29 29 ASN H H 1 8.95 0.005 . 1 . . . . . . . . 4313 1 335 . 1 1 29 29 ASN HA H 1 3.9 0.005 . 1 . . . . . . . . 4313 1 336 . 1 1 29 29 ASN HB2 H 1 3.02 0.005 . 2 . . . . . . . . 4313 1 337 . 1 1 29 29 ASN HB3 H 1 2.79 0.005 . 2 . . . . . . . . 4313 1 338 . 1 1 29 29 ASN HD21 H 1 7.76 0.005 . 2 . . . . . . . . 4313 1 339 . 1 1 29 29 ASN HD22 H 1 7.39 0.005 . 2 . . . . . . . . 4313 1 340 . 1 1 29 29 ASN C C 13 178.9 0.2 . 1 . . . . . . . . 4313 1 341 . 1 1 29 29 ASN CA C 13 56.6 0.2 . 1 . . . . . . . . 4313 1 342 . 1 1 29 29 ASN CB C 13 39 0.2 . 1 . . . . . . . . 4313 1 343 . 1 1 29 29 ASN N N 15 120.5 0.2 . 1 . . . . . . . . 4313 1 344 . 1 1 29 29 ASN ND2 N 15 112.5 0.2 . 1 . . . . . . . . 4313 1 345 . 1 1 30 30 ALA H H 1 7.41 0.005 . 1 . . . . . . . . 4313 1 346 . 1 1 30 30 ALA HA H 1 4.17 0.005 . 1 . . . . . . . . 4313 1 347 . 1 1 30 30 ALA HB1 H 1 1.5 0.005 . 1 . . . . . . . . 4313 1 348 . 1 1 30 30 ALA HB2 H 1 1.5 0.005 . 1 . . . . . . . . 4313 1 349 . 1 1 30 30 ALA HB3 H 1 1.5 0.005 . 1 . . . . . . . . 4313 1 350 . 1 1 30 30 ALA C C 13 178.2 0.2 . 1 . . . . . . . . 4313 1 351 . 1 1 30 30 ALA CA C 13 54.5 0.2 . 1 . . . . . . . . 4313 1 352 . 1 1 30 30 ALA CB C 13 17.9 0.2 . 1 . . . . . . . . 4313 1 353 . 1 1 30 30 ALA N N 15 120.9 0.2 . 1 . . . . . . . . 4313 1 354 . 1 1 31 31 LYS H H 1 7.2 0.005 . 1 . . . . . . . . 4313 1 355 . 1 1 31 31 LYS HA H 1 4.45 0.005 . 1 . . . . . . . . 4313 1 356 . 1 1 31 31 LYS HB2 H 1 1.95 0.005 . 2 . . . . . . . . 4313 1 357 . 1 1 31 31 LYS HB3 H 1 1.44 0.005 . 2 . . . . . . . . 4313 1 358 . 1 1 31 31 LYS HD2 H 1 0.9 0.005 . 4 . . . . . . . . 4313 1 359 . 1 1 31 31 LYS HE2 H 1 3 0.005 . 2 . . . . . . . . 4313 1 360 . 1 1 31 31 LYS HE3 H 1 2.95 0.005 . 2 . . . . . . . . 4313 1 361 . 1 1 31 31 LYS C C 13 176 0.2 . 1 . . . . . . . . 4313 1 362 . 1 1 31 31 LYS CA C 13 52.6 0.2 . 1 . . . . . . . . 4313 1 363 . 1 1 31 31 LYS CB C 13 32 0.2 . 1 . . . . . . . . 4313 1 364 . 1 1 31 31 LYS N N 15 113.9 0.2 . 1 . . . . . . . . 4313 1 365 . 1 1 32 32 GLY H H 1 7.80 0.005 . 1 . . . . . . . . 4313 1 366 . 1 1 32 32 GLY HA2 H 1 4.06 0.005 . 2 . . . . . . . . 4313 1 367 . 1 1 32 32 GLY HA3 H 1 3.78 0.005 . 2 . . . . . . . . 4313 1 368 . 1 1 32 32 GLY C C 13 173.8 0.2 . 1 . . . . . . . . 4313 1 369 . 1 1 32 32 GLY CA C 13 45.4 0.2 . 1 . . . . . . . . 4313 1 370 . 1 1 32 32 GLY N N 15 106.8 0.2 . 1 . . . . . . . . 4313 1 371 . 1 1 33 33 VAL H H 1 7.8 0.005 . 1 . . . . . . . . 4313 1 372 . 1 1 33 33 VAL HA H 1 3.95 0.005 . 1 . . . . . . . . 4313 1 373 . 1 1 33 33 VAL HB H 1 1.79 0.005 . 1 . . . . . . . . 4313 1 374 . 1 1 33 33 VAL HG11 H 1 0.81 0.005 . 1 . . . . . . . . 4313 1 375 . 1 1 33 33 VAL HG12 H 1 0.81 0.005 . 1 . . . . . . . . 4313 1 376 . 1 1 33 33 VAL HG13 H 1 0.81 0.005 . 1 . . . . . . . . 4313 1 377 . 1 1 33 33 VAL HG21 H 1 0.55 0.005 . 1 . . . . . . . . 4313 1 378 . 1 1 33 33 VAL HG22 H 1 0.55 0.005 . 1 . . . . . . . . 4313 1 379 . 1 1 33 33 VAL HG23 H 1 0.55 0.005 . 1 . . . . . . . . 4313 1 380 . 1 1 33 33 VAL C C 13 173.6 0.2 . 1 . . . . . . . . 4313 1 381 . 1 1 33 33 VAL CA C 13 61.2 0.2 . 1 . . . . . . . . 4313 1 382 . 1 1 33 33 VAL CB C 13 32 0.2 . 1 . . . . . . . . 4313 1 383 . 1 1 33 33 VAL CG1 C 13 20 0.2 . 1 . . . . . . . . 4313 1 384 . 1 1 33 33 VAL CG2 C 13 20 0.2 . 1 . . . . . . . . 4313 1 385 . 1 1 33 33 VAL N N 15 122.2 0.2 . 1 . . . . . . . . 4313 1 386 . 1 1 34 34 ARG H H 1 7.62 0.005 . 1 . . . . . . . . 4313 1 387 . 1 1 34 34 ARG HA H 1 4.16 0.005 . 1 . . . . . . . . 4313 1 388 . 1 1 34 34 ARG HB2 H 1 1.82 0.005 . 2 . . . . . . . . 4313 1 389 . 1 1 34 34 ARG HB3 H 1 1.6 0.005 . 2 . . . . . . . . 4313 1 390 . 1 1 34 34 ARG HG2 H 1 1.2 0.005 . 2 . . . . . . . . 4313 1 391 . 1 1 34 34 ARG HD2 H 1 3.06 0.005 . 2 . . . . . . . . 4313 1 392 . 1 1 34 34 ARG HD3 H 1 2.88 0.005 . 2 . . . . . . . . 4313 1 393 . 1 1 34 34 ARG C C 13 172.9 0.2 . 1 . . . . . . . . 4313 1 394 . 1 1 34 34 ARG CA C 13 56.3 0.2 . 1 . . . . . . . . 4313 1 395 . 1 1 34 34 ARG CB C 13 32 0.2 . 1 . . . . . . . . 4313 1 396 . 1 1 34 34 ARG CG C 13 27.8 0.2 . 1 . . . . . . . . 4313 1 397 . 1 1 34 34 ARG CD C 13 43.2 0.2 . 1 . . . . . . . . 4313 1 398 . 1 1 34 34 ARG N N 15 129 0.2 . 1 . . . . . . . . 4313 1 399 . 1 1 35 35 PHE H H 1 7.94 0.005 . 1 . . . . . . . . 4313 1 400 . 1 1 35 35 PHE HA H 1 5.64 0.005 . 1 . . . . . . . . 4313 1 401 . 1 1 35 35 PHE HB2 H 1 2.81 0.005 . 2 . . . . . . . . 4313 1 402 . 1 1 35 35 PHE HB3 H 1 2.77 0.005 . 2 . . . . . . . . 4313 1 403 . 1 1 35 35 PHE HD1 H 1 6.85 0.005 . 1 . . . . . . . . 4313 1 404 . 1 1 35 35 PHE HD2 H 1 6.85 0.005 . 1 . . . . . . . . 4313 1 405 . 1 1 35 35 PHE HE1 H 1 7.14 0.005 . 1 . . . . . . . . 4313 1 406 . 1 1 35 35 PHE HE2 H 1 7.14 0.005 . 1 . . . . . . . . 4313 1 407 . 1 1 35 35 PHE HZ H 1 6.96 0.005 . 9 . . . . . . . . 4313 1 408 . 1 1 35 35 PHE C C 13 174.5 0.2 . 1 . . . . . . . . 4313 1 409 . 1 1 35 35 PHE CA C 13 56.6 0.2 . 1 . . . . . . . . 4313 1 410 . 1 1 35 35 PHE CB C 13 43.9 0.2 . 1 . . . . . . . . 4313 1 411 . 1 1 35 35 PHE CD1 C 13 128.8 0.2 . 1 . . . . . . . . 4313 1 412 . 1 1 35 35 PHE CD2 C 13 128.8 0.2 . 1 . . . . . . . . 4313 1 413 . 1 1 35 35 PHE CE1 C 13 127.8 0.2 . 1 . . . . . . . . 4313 1 414 . 1 1 35 35 PHE CE2 C 13 127.8 0.2 . 1 . . . . . . . . 4313 1 415 . 1 1 35 35 PHE N N 15 127.2 0.2 . 1 . . . . . . . . 4313 1 416 . 1 1 36 36 GLU H H 1 8.18 0.005 . 1 . . . . . . . . 4313 1 417 . 1 1 36 36 GLU HA H 1 4.43 0.005 . 1 . . . . . . . . 4313 1 418 . 1 1 36 36 GLU HB2 H 1 2.28 0.005 . 2 . . . . . . . . 4313 1 419 . 1 1 36 36 GLU HB3 H 1 1.89 0.005 . 2 . . . . . . . . 4313 1 420 . 1 1 36 36 GLU HG2 H 1 2.1 0.005 . 2 . . . . . . . . 4313 1 421 . 1 1 36 36 GLU HG3 H 1 1.9 0.005 . 2 . . . . . . . . 4313 1 422 . 1 1 36 36 GLU C C 13 172.2 0.2 . 1 . . . . . . . . 4313 1 423 . 1 1 36 36 GLU CA C 13 54.2 0.2 . 1 . . . . . . . . 4313 1 424 . 1 1 36 36 GLU CB C 13 33.4 0.2 . 1 . . . . . . . . 4313 1 425 . 1 1 36 36 GLU CG C 13 35.8 0.2 . 1 . . . . . . . . 4313 1 426 . 1 1 36 36 GLU N N 15 123.5 0.2 . 1 . . . . . . . . 4313 1 427 . 1 1 37 37 ARG H H 1 8.33 0.005 . 1 . . . . . . . . 4313 1 428 . 1 1 37 37 ARG HA H 1 5.72 0.005 . 1 . . . . . . . . 4313 1 429 . 1 1 37 37 ARG HB2 H 1 1.85 0.005 . 2 . . . . . . . . 4313 1 430 . 1 1 37 37 ARG HB3 H 1 1.77 0.005 . 2 . . . . . . . . 4313 1 431 . 1 1 37 37 ARG HG2 H 1 1.85 0.005 . 2 . . . . . . . . 4313 1 432 . 1 1 37 37 ARG HG3 H 1 1.73 0.005 . 2 . . . . . . . . 4313 1 433 . 1 1 37 37 ARG HD2 H 1 3.13 0.005 . 2 . . . . . . . . 4313 1 434 . 1 1 37 37 ARG HD3 H 1 2.98 0.005 . 2 . . . . . . . . 4313 1 435 . 1 1 37 37 ARG C C 13 177.3 0.2 . 1 . . . . . . . . 4313 1 436 . 1 1 37 37 ARG CA C 13 54.7 0.2 . 1 . . . . . . . . 4313 1 437 . 1 1 37 37 ARG CB C 13 33.4 0.2 . 1 . . . . . . . . 4313 1 438 . 1 1 37 37 ARG CG C 13 28.5 0.2 . 1 . . . . . . . . 4313 1 439 . 1 1 37 37 ARG CD C 13 43.2 0.2 . 1 . . . . . . . . 4313 1 440 . 1 1 37 37 ARG N N 15 117.6 0.2 . 1 . . . . . . . . 4313 1 441 . 1 1 38 38 TRP H H 1 8.46 0.005 . 1 . . . . . . . . 4313 1 442 . 1 1 38 38 TRP HA H 1 5.43 0.005 . 1 . . . . . . . . 4313 1 443 . 1 1 38 38 TRP HB2 H 1 3.21 0.005 . 2 . . . . . . . . 4313 1 444 . 1 1 38 38 TRP HB3 H 1 2.64 0.005 . 2 . . . . . . . . 4313 1 445 . 1 1 38 38 TRP HD1 H 1 6.93 0.005 . 1 . . . . . . . . 4313 1 446 . 1 1 38 38 TRP HE1 H 1 10.13 0.005 . 1 . . . . . . . . 4313 1 447 . 1 1 38 38 TRP HE3 H 1 5.34 0.005 . 1 . . . . . . . . 4313 1 448 . 1 1 38 38 TRP HZ2 H 1 6.80 0.005 . 1 . . . . . . . . 4313 1 449 . 1 1 38 38 TRP HZ3 H 1 5.88 0.005 . 1 . . . . . . . . 4313 1 450 . 1 1 38 38 TRP HH2 H 1 6.3 0.005 . 1 . . . . . . . . 4313 1 451 . 1 1 38 38 TRP C C 13 176.4 0.2 . 1 . . . . . . . . 4313 1 452 . 1 1 38 38 TRP CA C 13 52.6 0.2 . 1 . . . . . . . . 4313 1 453 . 1 1 38 38 TRP CB C 13 34.1 0.2 . 1 . . . . . . . . 4313 1 454 . 1 1 38 38 TRP CD1 C 13 120.1 0.2 . 1 . . . . . . . . 4313 1 455 . 1 1 38 38 TRP NE1 N 15 127.5 0.2 . 1 . . . . . . . . 4313 1 456 . 1 1 38 38 TRP CE3 C 13 118.3 0.2 . 1 . . . . . . . . 4313 1 457 . 1 1 38 38 TRP CZ2 C 13 111.4 0.2 . 1 . . . . . . . . 4313 1 458 . 1 1 38 38 TRP CH2 C 13 118.8 0.2 . 1 . . . . . . . . 4313 1 459 . 1 1 38 38 TRP CZ3 C 13 116.8 0.2 . 1 . . . . . . . . 4313 1 460 . 1 1 38 38 TRP N N 15 120 0.2 . 1 . . . . . . . . 4313 1 461 . 1 1 39 39 GLN H H 1 8.75 0.005 . 1 . . . . . . . . 4313 1 462 . 1 1 39 39 GLN HA H 1 4.94 0.005 . 1 . . . . . . . . 4313 1 463 . 1 1 39 39 GLN HB2 H 1 2.45 0.005 . 1 . . . . . . . . 4313 1 464 . 1 1 39 39 GLN HB3 H 1 2.45 0.005 . 1 . . . . . . . . 4313 1 465 . 1 1 39 39 GLN HG2 H 1 2.10 0.005 . 2 . . . . . . . . 4313 1 466 . 1 1 39 39 GLN HG3 H 1 1.99 0.005 . 2 . . . . . . . . 4313 1 467 . 1 1 39 39 GLN HE21 H 1 6.84 0.005 . 9 . . . . . . . . 4313 1 468 . 1 1 39 39 GLN HE22 H 1 7.52 0.005 . 9 . . . . . . . . 4313 1 469 . 1 1 39 39 GLN C C 13 174.6 0.2 . 1 . . . . . . . . 4313 1 470 . 1 1 39 39 GLN CA C 13 54.5 0.2 . 1 . . . . . . . . 4313 1 471 . 1 1 39 39 GLN CB C 13 33.4 0.2 . 1 . . . . . . . . 4313 1 472 . 1 1 39 39 GLN CG C 13 31.5 0.2 . 1 . . . . . . . . 4313 1 473 . 1 1 39 39 GLN N N 15 120 0.2 . 1 . . . . . . . . 4313 1 474 . 1 1 39 39 GLN NE2 N 15 112.8 0.2 . 9 . . . . . . . . 4313 1 475 . 1 1 40 40 ALA H H 1 8.74 0.005 . 1 . . . . . . . . 4313 1 476 . 1 1 40 40 ALA HA H 1 3.72 0.005 . 1 . . . . . . . . 4313 1 477 . 1 1 40 40 ALA HB1 H 1 1.36 0.005 . 1 . . . . . . . . 4313 1 478 . 1 1 40 40 ALA HB2 H 1 1.36 0.005 . 1 . . . . . . . . 4313 1 479 . 1 1 40 40 ALA HB3 H 1 1.36 0.005 . 1 . . . . . . . . 4313 1 480 . 1 1 40 40 ALA C C 13 178.5 0.2 . 1 . . . . . . . . 4313 1 481 . 1 1 40 40 ALA CA C 13 51.5 0.2 . 1 . . . . . . . . 4313 1 482 . 1 1 40 40 ALA CB C 13 20.5 0.2 . 1 . . . . . . . . 4313 1 483 . 1 1 40 40 ALA N N 15 127.5 0.2 . 1 . . . . . . . . 4313 1 484 . 1 1 41 41 ASP H H 1 8.81 0.005 . 1 . . . . . . . . 4313 1 485 . 1 1 41 41 ASP HA H 1 4.43 0.005 . 1 . . . . . . . . 4313 1 486 . 1 1 41 41 ASP HB2 H 1 2.79 0.005 . 2 . . . . . . . . 4313 1 487 . 1 1 41 41 ASP HB3 H 1 2.12 0.005 . 2 . . . . . . . . 4313 1 488 . 1 1 41 41 ASP C C 13 175.7 0.2 . 1 . . . . . . . . 4313 1 489 . 1 1 41 41 ASP CA C 13 53.5 0.2 . 1 . . . . . . . . 4313 1 490 . 1 1 41 41 ASP CB C 13 41.1 0.2 . 1 . . . . . . . . 4313 1 491 . 1 1 41 41 ASP N N 15 120.9 0.2 . 1 . . . . . . . . 4313 1 492 . 1 1 42 42 ARG H H 1 7.21 0.005 . 1 . . . . . . . . 4313 1 493 . 1 1 42 42 ARG HA H 1 4.53 0.005 . 1 . . . . . . . . 4313 1 494 . 1 1 42 42 ARG HB2 H 1 1.73 0.005 . 2 . . . . . . . . 4313 1 495 . 1 1 42 42 ARG HB3 H 1 1.87 0.005 . 2 . . . . . . . . 4313 1 496 . 1 1 42 42 ARG HG2 H 1 1.67 0.005 . 2 . . . . . . . . 4313 1 497 . 1 1 42 42 ARG HG3 H 1 1.54 0.005 . 2 . . . . . . . . 4313 1 498 . 1 1 42 42 ARG HD2 H 1 3.02 0.005 . 2 . . . . . . . . 4313 1 499 . 1 1 42 42 ARG C C 13 173.9 0.2 . 1 . . . . . . . . 4313 1 500 . 1 1 42 42 ARG CA C 13 53.8 0.2 . 1 . . . . . . . . 4313 1 501 . 1 1 42 42 ARG CB C 13 32 0.2 . 1 . . . . . . . . 4313 1 502 . 1 1 42 42 ARG CG C 13 26.5 0.2 . 1 . . . . . . . . 4313 1 503 . 1 1 42 42 ARG N N 15 113.4 0.2 . 1 . . . . . . . . 4313 1 504 . 1 1 43 43 ASP H H 1 8.39 0.005 . 1 . . . . . . . . 4313 1 505 . 1 1 43 43 ASP HA H 1 4.54 0.005 . 1 . . . . . . . . 4313 1 506 . 1 1 43 43 ASP HB2 H 1 2.65 0.005 . 2 . . . . . . . . 4313 1 507 . 1 1 43 43 ASP HB3 H 1 2.57 0.005 . 2 . . . . . . . . 4313 1 508 . 1 1 43 43 ASP C C 13 176.7 0.2 . 1 . . . . . . . . 4313 1 509 . 1 1 43 43 ASP CA C 13 54.2 0.2 . 1 . . . . . . . . 4313 1 510 . 1 1 43 43 ASP CB C 13 41.1 0.2 . 1 . . . . . . . . 4313 1 511 . 1 1 43 43 ASP N N 15 119.1 0.2 . 1 . . . . . . . . 4313 1 512 . 1 1 44 44 LEU H H 1 8.57 0.005 . 1 . . . . . . . . 4313 1 513 . 1 1 44 44 LEU HA H 1 4.09 0.005 . 1 . . . . . . . . 4313 1 514 . 1 1 44 44 LEU HB2 H 1 1.89 0.005 . 2 . . . . . . . . 4313 1 515 . 1 1 44 44 LEU HB3 H 1 1.48 0.005 . 2 . . . . . . . . 4313 1 516 . 1 1 44 44 LEU HG H 1 1.75 0.005 . 1 . . . . . . . . 4313 1 517 . 1 1 44 44 LEU HD11 H 1 1.12 0.005 . 1 . . . . . . . . 4313 1 518 . 1 1 44 44 LEU HD12 H 1 1.12 0.005 . 1 . . . . . . . . 4313 1 519 . 1 1 44 44 LEU HD13 H 1 1.12 0.005 . 1 . . . . . . . . 4313 1 520 . 1 1 44 44 LEU HD21 H 1 0.87 0.005 . 1 . . . . . . . . 4313 1 521 . 1 1 44 44 LEU HD22 H 1 0.87 0.005 . 1 . . . . . . . . 4313 1 522 . 1 1 44 44 LEU HD23 H 1 0.87 0.005 . 1 . . . . . . . . 4313 1 523 . 1 1 44 44 LEU C C 13 177.9 0.2 . 1 . . . . . . . . 4313 1 524 . 1 1 44 44 LEU CA C 13 56.1 0.2 . 1 . . . . . . . . 4313 1 525 . 1 1 44 44 LEU CB C 13 43.2 0.2 . 1 . . . . . . . . 4313 1 526 . 1 1 44 44 LEU CG C 13 28 0.2 . 1 . . . . . . . . 4313 1 527 . 1 1 44 44 LEU CD1 C 13 26 0.2 . 1 . . . . . . . . 4313 1 528 . 1 1 44 44 LEU CD2 C 13 24.9 0.2 . 1 . . . . . . . . 4313 1 529 . 1 1 44 44 LEU N N 15 126.2 0.2 . 1 . . . . . . . . 4313 1 530 . 1 1 45 45 GLY H H 1 8.11 0.005 . 1 . . . . . . . . 4313 1 531 . 1 1 45 45 GLY HA2 H 1 3.96 0.005 . 2 . . . . . . . . 4313 1 532 . 1 1 45 45 GLY HA3 H 1 3.81 0.005 . 2 . . . . . . . . 4313 1 533 . 1 1 45 45 GLY C C 13 172.7 0.2 . 1 . . . . . . . . 4313 1 534 . 1 1 45 45 GLY CA C 13 44.5 0.2 . 1 . . . . . . . . 4313 1 535 . 1 1 45 45 GLY N N 15 105.9 0.2 . 1 . . . . . . . . 4313 1 536 . 1 1 46 46 ALA H H 1 8.22 0.005 . 1 . . . . . . . . 4313 1 537 . 1 1 46 46 ALA HA H 1 4.25 0.005 . 1 . . . . . . . . 4313 1 538 . 1 1 46 46 ALA HB1 H 1 1.36 0.005 . 1 . . . . . . . . 4313 1 539 . 1 1 46 46 ALA HB2 H 1 1.36 0.005 . 1 . . . . . . . . 4313 1 540 . 1 1 46 46 ALA HB3 H 1 1.36 0.005 . 1 . . . . . . . . 4313 1 541 . 1 1 46 46 ALA C C 13 178.1 0.2 . 1 . . . . . . . . 4313 1 542 . 1 1 46 46 ALA CA C 13 52.8 0.2 . 1 . . . . . . . . 4313 1 543 . 1 1 46 46 ALA CB C 13 19.1 0.2 . 1 . . . . . . . . 4313 1 544 . 1 1 46 46 ALA N N 15 121.1 0.2 . 1 . . . . . . . . 4313 1 545 . 1 1 47 47 ALA H H 1 8.76 0.005 . 1 . . . . . . . . 4313 1 546 . 1 1 47 47 ALA HA H 1 4.5 0.005 . 1 . . . . . . . . 4313 1 547 . 1 1 47 47 ALA HB1 H 1 1.22 0.005 . 1 . . . . . . . . 4313 1 548 . 1 1 47 47 ALA HB2 H 1 1.22 0.005 . 1 . . . . . . . . 4313 1 549 . 1 1 47 47 ALA HB3 H 1 1.22 0.005 . 1 . . . . . . . . 4313 1 550 . 1 1 47 47 ALA CA C 13 50.7 0.2 . 1 . . . . . . . . 4313 1 551 . 1 1 47 47 ALA CB C 13 18.5 0.2 . 1 . . . . . . . . 4313 1 552 . 1 1 47 47 ALA N N 15 122.1 0.2 . 1 . . . . . . . . 4313 1 553 . 1 1 48 48 PRO HA H 1 4.62 0.005 . 1 . . . . . . . . 4313 1 554 . 1 1 48 48 PRO HB2 H 1 2.36 0.005 . 2 . . . . . . . . 4313 1 555 . 1 1 48 48 PRO HB3 H 1 1.91 0.005 . 2 . . . . . . . . 4313 1 556 . 1 1 48 48 PRO HG2 H 1 1.87 0.005 . 2 . . . . . . . . 4313 1 557 . 1 1 48 48 PRO HD2 H 1 3.51 0.005 . 2 . . . . . . . . 4313 1 558 . 1 1 48 48 PRO HD3 H 1 3.42 0.005 . 2 . . . . . . . . 4313 1 559 . 1 1 48 48 PRO C C 13 177.9 0.2 . 1 . . . . . . . . 4313 1 560 . 1 1 48 48 PRO CA C 13 62.6 0.2 . 1 . . . . . . . . 4313 1 561 . 1 1 48 48 PRO CB C 13 32 0.2 . 1 . . . . . . . . 4313 1 562 . 1 1 48 48 PRO CG C 13 27.1 0.2 . 1 . . . . . . . . 4313 1 563 . 1 1 48 48 PRO CD C 13 49.6 0.2 . 1 . . . . . . . . 4313 1 564 . 1 1 49 49 THR H H 1 8.29 0.005 . 1 . . . . . . . . 4313 1 565 . 1 1 49 49 THR HA H 1 4.44 0.005 . 1 . . . . . . . . 4313 1 566 . 1 1 49 49 THR HB H 1 4.82 0.005 . 1 . . . . . . . . 4313 1 567 . 1 1 49 49 THR HG21 H 1 1.42 0.005 . 1 . . . . . . . . 4313 1 568 . 1 1 49 49 THR HG22 H 1 1.42 0.005 . 1 . . . . . . . . 4313 1 569 . 1 1 49 49 THR HG23 H 1 1.42 0.005 . 1 . . . . . . . . 4313 1 570 . 1 1 49 49 THR C C 13 175.5 0.2 . 1 . . . . . . . . 4313 1 571 . 1 1 49 49 THR CA C 13 60.1 0.2 . 1 . . . . . . . . 4313 1 572 . 1 1 49 49 THR CB C 13 71.4 0.2 . 1 . . . . . . . . 4313 1 573 . 1 1 49 49 THR CG2 C 13 22.4 0.2 . 1 . . . . . . . . 4313 1 574 . 1 1 49 49 THR N N 15 111.6 0.2 . 1 . . . . . . . . 4313 1 575 . 1 1 50 50 ALA H H 1 8.97 0.005 . 1 . . . . . . . . 4313 1 576 . 1 1 50 50 ALA HA H 1 3.95 0.005 . 1 . . . . . . . . 4313 1 577 . 1 1 50 50 ALA HB1 H 1 1.51 0.005 . 1 . . . . . . . . 4313 1 578 . 1 1 50 50 ALA HB2 H 1 1.51 0.005 . 1 . . . . . . . . 4313 1 579 . 1 1 50 50 ALA HB3 H 1 1.51 0.005 . 1 . . . . . . . . 4313 1 580 . 1 1 50 50 ALA C C 13 179.1 0.2 . 1 . . . . . . . . 4313 1 581 . 1 1 50 50 ALA CA C 13 55.9 0.2 . 1 . . . . . . . . 4313 1 582 . 1 1 50 50 ALA CB C 13 17.9 0.2 . 1 . . . . . . . . 4313 1 583 . 1 1 50 50 ALA N N 15 123.9 0.2 . 1 . . . . . . . . 4313 1 584 . 1 1 51 51 GLU H H 1 8.65 0.005 . 1 . . . . . . . . 4313 1 585 . 1 1 51 51 GLU HA H 1 4.01 0.005 . 1 . . . . . . . . 4313 1 586 . 1 1 51 51 GLU HB2 H 1 2.1 0.005 . 2 . . . . . . . . 4313 1 587 . 1 1 51 51 GLU HB3 H 1 2.03 0.005 . 2 . . . . . . . . 4313 1 588 . 1 1 51 51 GLU HG2 H 1 2.35 0.005 . 2 . . . . . . . . 4313 1 589 . 1 1 51 51 GLU HG3 H 1 1.5 0.005 . 2 . . . . . . . . 4313 1 590 . 1 1 51 51 GLU C C 13 179.6 0.2 . 1 . . . . . . . . 4313 1 591 . 1 1 51 51 GLU CA C 13 60.3 0.2 . 1 . . . . . . . . 4313 1 592 . 1 1 51 51 GLU CB C 13 29.1 0.2 . 1 . . . . . . . . 4313 1 593 . 1 1 51 51 GLU N N 15 114.5 0.2 . 1 . . . . . . . . 4313 1 594 . 1 1 52 52 THR H H 1 7.77 0.005 . 1 . . . . . . . . 4313 1 595 . 1 1 52 52 THR HA H 1 3.98 0.005 . 1 . . . . . . . . 4313 1 596 . 1 1 52 52 THR HB H 1 4.37 0.005 . 1 . . . . . . . . 4313 1 597 . 1 1 52 52 THR HG21 H 1 1.3 0.005 . 1 . . . . . . . . 4313 1 598 . 1 1 52 52 THR HG22 H 1 1.3 0.005 . 1 . . . . . . . . 4313 1 599 . 1 1 52 52 THR HG23 H 1 1.3 0.005 . 1 . . . . . . . . 4313 1 600 . 1 1 52 52 THR C C 13 175.7 0.2 . 1 . . . . . . . . 4313 1 601 . 1 1 52 52 THR CA C 13 66.1 0.2 . 1 . . . . . . . . 4313 1 602 . 1 1 52 52 THR CB C 13 67.8 0.2 . 1 . . . . . . . . 4313 1 603 . 1 1 52 52 THR CG2 C 13 22.8 0.2 . 1 . . . . . . . . 4313 1 604 . 1 1 52 52 THR N N 15 118.6 0.2 . 1 . . . . . . . . 4313 1 605 . 1 1 53 53 VAL H H 1 8.17 0.005 . 1 . . . . . . . . 4313 1 606 . 1 1 53 53 VAL HA H 1 3.62 0.005 . 1 . . . . . . . . 4313 1 607 . 1 1 53 53 VAL HB H 1 2.42 0.005 . 1 . . . . . . . . 4313 1 608 . 1 1 53 53 VAL HG11 H 1 1.07 0.005 . 2 . . . . . . . . 4313 1 609 . 1 1 53 53 VAL HG12 H 1 1.07 0.005 . 2 . . . . . . . . 4313 1 610 . 1 1 53 53 VAL HG13 H 1 1.07 0.005 . 2 . . . . . . . . 4313 1 611 . 1 1 53 53 VAL C C 13 177 0.2 . 1 . . . . . . . . 4313 1 612 . 1 1 53 53 VAL CA C 13 67.5 0.2 . 1 . . . . . . . . 4313 1 613 . 1 1 53 53 VAL CB C 13 31.3 0.2 . 1 . . . . . . . . 4313 1 614 . 1 1 53 53 VAL CG1 C 13 23.5 0.2 . 1 . . . . . . . . 4313 1 615 . 1 1 53 53 VAL N N 15 122 0.2 . 1 . . . . . . . . 4313 1 616 . 1 1 54 54 ILE H H 1 8.11 0.005 . 1 . . . . . . . . 4313 1 617 . 1 1 54 54 ILE HA H 1 3.5 0.005 . 1 . . . . . . . . 4313 1 618 . 1 1 54 54 ILE HB H 1 1.95 0.005 . 1 . . . . . . . . 4313 1 619 . 1 1 54 54 ILE HG12 H 1 1.32 0.005 . 2 . . . . . . . . 4313 1 620 . 1 1 54 54 ILE HG13 H 1 1.74 0.005 . 2 . . . . . . . . 4313 1 621 . 1 1 54 54 ILE HG21 H 1 0.98 0.005 . 1 . . . . . . . . 4313 1 622 . 1 1 54 54 ILE HG22 H 1 0.98 0.005 . 1 . . . . . . . . 4313 1 623 . 1 1 54 54 ILE HG23 H 1 0.98 0.005 . 1 . . . . . . . . 4313 1 624 . 1 1 54 54 ILE HD11 H 1 0.87 0.005 . 1 . . . . . . . . 4313 1 625 . 1 1 54 54 ILE HD12 H 1 0.87 0.005 . 1 . . . . . . . . 4313 1 626 . 1 1 54 54 ILE HD13 H 1 0.87 0.005 . 1 . . . . . . . . 4313 1 627 . 1 1 54 54 ILE C C 13 177.9 0.2 . 1 . . . . . . . . 4313 1 628 . 1 1 54 54 ILE CA C 13 64 0.2 . 1 . . . . . . . . 4313 1 629 . 1 1 54 54 ILE CB C 13 36.9 0.2 . 1 . . . . . . . . 4313 1 630 . 1 1 54 54 ILE CG2 C 13 18.3 0.2 . 1 . . . . . . . . 4313 1 631 . 1 1 54 54 ILE CG1 C 13 25.8 0.2 . 1 . . . . . . . . 4313 1 632 . 1 1 54 54 ILE CD1 C 13 12.1 0.2 . 1 . . . . . . . . 4313 1 633 . 1 1 54 54 ILE N N 15 116.3 0.2 . 1 . . . . . . . . 4313 1 634 . 1 1 55 55 ALA H H 1 7.83 0.005 . 1 . . . . . . . . 4313 1 635 . 1 1 55 55 ALA HA H 1 4.18 0.005 . 1 . . . . . . . . 4313 1 636 . 1 1 55 55 ALA HB1 H 1 1.49 0.005 . 1 . . . . . . . . 4313 1 637 . 1 1 55 55 ALA HB2 H 1 1.49 0.005 . 1 . . . . . . . . 4313 1 638 . 1 1 55 55 ALA HB3 H 1 1.49 0.005 . 1 . . . . . . . . 4313 1 639 . 1 1 55 55 ALA C C 13 180.5 0.2 . 1 . . . . . . . . 4313 1 640 . 1 1 55 55 ALA CA C 13 55.2 0.2 . 1 . . . . . . . . 4313 1 641 . 1 1 55 55 ALA CB C 13 17.5 0.2 . 9 . . . . . . . . 4313 1 642 . 1 1 55 55 ALA N N 15 119.2 0.2 . 1 . . . . . . . . 4313 1 643 . 1 1 56 56 ALA H H 1 8.04 0.005 . 1 . . . . . . . . 4313 1 644 . 1 1 56 56 ALA HA H 1 4.42 0.005 . 1 . . . . . . . . 4313 1 645 . 1 1 56 56 ALA HB1 H 1 1.34 0.005 . 1 . . . . . . . . 4313 1 646 . 1 1 56 56 ALA HB2 H 1 1.34 0.005 . 1 . . . . . . . . 4313 1 647 . 1 1 56 56 ALA HB3 H 1 1.34 0.005 . 1 . . . . . . . . 4313 1 648 . 1 1 56 56 ALA C C 13 177.3 0.2 . 1 . . . . . . . . 4313 1 649 . 1 1 56 56 ALA CA C 13 53.1 0.2 . 1 . . . . . . . . 4313 1 650 . 1 1 56 56 ALA CB C 13 20.4 0.2 . 1 . . . . . . . . 4313 1 651 . 1 1 56 56 ALA N N 15 118.4 0.2 . 1 . . . . . . . . 4313 1 652 . 1 1 57 57 TYR H H 1 7.33 0.005 . 1 . . . . . . . . 4313 1 653 . 1 1 57 57 TYR HA H 1 4.42 0.005 . 1 . . . . . . . . 4313 1 654 . 1 1 57 57 TYR HB2 H 1 3.01 0.005 . 2 . . . . . . . . 4313 1 655 . 1 1 57 57 TYR HB3 H 1 2.19 0.005 . 2 . . . . . . . . 4313 1 656 . 1 1 57 57 TYR HD1 H 1 7.19 0.005 . 3 . . . . . . . . 4313 1 657 . 1 1 57 57 TYR HE1 H 1 6.65 0.005 . 3 . . . . . . . . 4313 1 658 . 1 1 57 57 TYR C C 13 175.9 0.2 . 1 . . . . . . . . 4313 1 659 . 1 1 57 57 TYR CA C 13 57.9 0.2 . 1 . . . . . . . . 4313 1 660 . 1 1 57 57 TYR CB C 13 39 0.2 . 1 . . . . . . . . 4313 1 661 . 1 1 57 57 TYR CD1 C 13 128.8 0.2 . 3 . . . . . . . . 4313 1 662 . 1 1 57 57 TYR CE1 C 13 115.8 0.2 . 3 . . . . . . . . 4313 1 663 . 1 1 57 57 TYR N N 15 111.1 0.2 . 1 . . . . . . . . 4313 1 664 . 1 1 58 58 GLN H H 1 7.78 0.005 . 1 . . . . . . . . 4313 1 665 . 1 1 58 58 GLN HA H 1 3.34 0.005 . 1 . . . . . . . . 4313 1 666 . 1 1 58 58 GLN HB2 H 1 2.5 0.005 . 2 . . . . . . . . 4313 1 667 . 1 1 58 58 GLN HB3 H 1 1.92 0.005 . 2 . . . . . . . . 4313 1 668 . 1 1 58 58 GLN HG2 H 1 2.26 0.005 . 2 . . . . . . . . 4313 1 669 . 1 1 58 58 GLN HG3 H 1 2.22 0.005 . 2 . . . . . . . . 4313 1 670 . 1 1 58 58 GLN HE21 H 1 7.89 0.005 . 2 . . . . . . . . 4313 1 671 . 1 1 58 58 GLN HE22 H 1 5.18 0.005 . 2 . . . . . . . . 4313 1 672 . 1 1 58 58 GLN C C 13 176.3 0.2 . 1 . . . . . . . . 4313 1 673 . 1 1 58 58 GLN CA C 13 58.6 0.2 . 1 . . . . . . . . 4313 1 674 . 1 1 58 58 GLN CB C 13 29.2 0.2 . 1 . . . . . . . . 4313 1 675 . 1 1 58 58 GLN N N 15 126 0.2 . 1 . . . . . . . . 4313 1 676 . 1 1 58 58 GLN NE2 N 15 113.0 0.2 . 1 . . . . . . . . 4313 1 677 . 1 1 59 59 HIS H H 1 8.43 0.005 . 1 . . . . . . . . 4313 1 678 . 1 1 59 59 HIS HA H 1 4.13 0.005 . 1 . . . . . . . . 4313 1 679 . 1 1 59 59 HIS HB2 H 1 2.94 0.005 . 2 . . . . . . . . 4313 1 680 . 1 1 59 59 HIS C C 13 176 0.2 . 1 . . . . . . . . 4313 1 681 . 1 1 59 59 HIS CA C 13 58.2 0.2 . 1 . . . . . . . . 4313 1 682 . 1 1 59 59 HIS CB C 13 31 0.2 . 1 . . . . . . . . 4313 1 683 . 1 1 59 59 HIS HD2 H 1 7.03 0.005 . 1 . . . . . . . . 4313 1 684 . 1 1 59 59 HIS HD1 H 1 8.03 0.005 . 1 . . . . . . . . 4313 1 685 . 1 1 59 59 HIS HE1 H 1 8.08 0.005 . 1 . . . . . . . . 4313 1 686 . 1 1 59 59 HIS CD2 C 13 116.3 0.2 . 1 . . . . . . . . 4313 1 687 . 1 1 59 59 HIS CE1 C 13 136.5 0.2 . 1 . . . . . . . . 4313 1 688 . 1 1 59 59 HIS N N 15 114.9 0.2 . 1 . . . . . . . . 4313 1 689 . 1 1 60 60 ALA H H 1 5.79 0.005 . 1 . . . . . . . . 4313 1 690 . 1 1 60 60 ALA HA H 1 3.34 0.005 . 1 . . . . . . . . 4313 1 691 . 1 1 60 60 ALA HB1 H 1 -0.71 0.005 . 1 . . . . . . . . 4313 1 692 . 1 1 60 60 ALA HB2 H 1 -0.71 0.005 . 1 . . . . . . . . 4313 1 693 . 1 1 60 60 ALA HB3 H 1 -0.71 0.005 . 1 . . . . . . . . 4313 1 694 . 1 1 60 60 ALA C C 13 179.8 0.2 . 1 . . . . . . . . 4313 1 695 . 1 1 60 60 ALA CA C 13 52.8 0.2 . 1 . . . . . . . . 4313 1 696 . 1 1 60 60 ALA CB C 13 15.2 0.2 . 1 . . . . . . . . 4313 1 697 . 1 1 60 60 ALA N N 15 125.3 0.2 . 1 . . . . . . . . 4313 1 698 . 1 1 61 61 ILE H H 1 7.5 0.005 . 1 . . . . . . . . 4313 1 699 . 1 1 61 61 ILE HA H 1 2.91 0.005 . 1 . . . . . . . . 4313 1 700 . 1 1 61 61 ILE HB H 1 1.06 0.005 . 1 . . . . . . . . 4313 1 701 . 1 1 61 61 ILE HG12 H 1 1.34 0.005 . 2 . . . . . . . . 4313 1 702 . 1 1 61 61 ILE HG13 H 1 0.36 0.005 . 2 . . . . . . . . 4313 1 703 . 1 1 61 61 ILE HG21 H 1 0.27 0.005 . 1 . . . . . . . . 4313 1 704 . 1 1 61 61 ILE HG22 H 1 0.27 0.005 . 1 . . . . . . . . 4313 1 705 . 1 1 61 61 ILE HG23 H 1 0.27 0.005 . 1 . . . . . . . . 4313 1 706 . 1 1 61 61 ILE HD11 H 1 -0.52 0.005 . 1 . . . . . . . . 4313 1 707 . 1 1 61 61 ILE HD12 H 1 -0.52 0.005 . 1 . . . . . . . . 4313 1 708 . 1 1 61 61 ILE HD13 H 1 -0.52 0.005 . 1 . . . . . . . . 4313 1 709 . 1 1 61 61 ILE C C 13 177.3 0.2 . 1 . . . . . . . . 4313 1 710 . 1 1 61 61 ILE CA C 13 65.7 0.2 . 1 . . . . . . . . 4313 1 711 . 1 1 61 61 ILE CB C 13 38.3 0.2 . 1 . . . . . . . . 4313 1 712 . 1 1 61 61 ILE CG1 C 13 29.2 0.2 . 1 . . . . . . . . 4313 1 713 . 1 1 61 61 ILE CG2 C 13 13 0.2 . 1 . . . . . . . . 4313 1 714 . 1 1 61 61 ILE CD1 C 13 15.8 0.2 . 1 . . . . . . . . 4313 1 715 . 1 1 61 61 ILE N N 15 121.8 0.2 . 1 . . . . . . . . 4313 1 716 . 1 1 62 62 ASP H H 1 8.63 0.005 . 1 . . . . . . . . 4313 1 717 . 1 1 62 62 ASP HA H 1 4.03 0.005 . 1 . . . . . . . . 4313 1 718 . 1 1 62 62 ASP HB2 H 1 2.52 0.005 . 2 . . . . . . . . 4313 1 719 . 1 1 62 62 ASP HB3 H 1 2.42 0.005 . 2 . . . . . . . . 4313 1 720 . 1 1 62 62 ASP C C 13 179.5 0.2 . 1 . . . . . . . . 4313 1 721 . 1 1 62 62 ASP CA C 13 57 0.2 . 1 . . . . . . . . 4313 1 722 . 1 1 62 62 ASP CB C 13 40 0.2 . 1 . . . . . . . . 4313 1 723 . 1 1 62 62 ASP N N 15 117 0.2 . 1 . . . . . . . . 4313 1 724 . 1 1 63 63 LYS H H 1 6.81 0.005 . 1 . . . . . . . . 4313 1 725 . 1 1 63 63 LYS HA H 1 3.99 0.005 . 1 . . . . . . . . 4313 1 726 . 1 1 63 63 LYS HB2 H 1 1.81 0.005 . 2 . . . . . . . . 4313 1 727 . 1 1 63 63 LYS HB3 H 1 1.73 0.005 . 2 . . . . . . . . 4313 1 728 . 1 1 63 63 LYS HG2 H 1 1.48 0.005 . 4 . . . . . . . . 4313 1 729 . 1 1 63 63 LYS HG3 H 1 1.32 0.005 . 4 . . . . . . . . 4313 1 730 . 1 1 63 63 LYS HE2 H 1 2.95 0.005 . 2 . . . . . . . . 4313 1 731 . 1 1 63 63 LYS C C 13 178.5 0.2 . 1 . . . . . . . . 4313 1 732 . 1 1 63 63 LYS CA C 13 59.3 0.2 . 1 . . . . . . . . 4313 1 733 . 1 1 63 63 LYS CB C 13 32.7 0.2 . 1 . . . . . . . . 4313 1 734 . 1 1 63 63 LYS CG C 13 25 0.2 . 4 . . . . . . . . 4313 1 735 . 1 1 63 63 LYS CE C 13 42 0.2 . 1 . . . . . . . . 4313 1 736 . 1 1 63 63 LYS N N 15 120 0.2 . 1 . . . . . . . . 4313 1 737 . 1 1 64 64 LEU H H 1 7.52 0.005 . 1 . . . . . . . . 4313 1 738 . 1 1 64 64 LEU HA H 1 4.26 0.005 . 1 . . . . . . . . 4313 1 739 . 1 1 64 64 LEU HB2 H 1 2.03 0.005 . 2 . . . . . . . . 4313 1 740 . 1 1 64 64 LEU HB3 H 1 1.79 0.005 . 2 . . . . . . . . 4313 1 741 . 1 1 64 64 LEU HG H 1 1.74 0.005 . 1 . . . . . . . . 4313 1 742 . 1 1 64 64 LEU HD11 H 1 1.05 0.005 . 2 . . . . . . . . 4313 1 743 . 1 1 64 64 LEU HD12 H 1 1.05 0.005 . 2 . . . . . . . . 4313 1 744 . 1 1 64 64 LEU HD13 H 1 1.05 0.005 . 2 . . . . . . . . 4313 1 745 . 1 1 64 64 LEU HD21 H 1 0.80 0.005 . 2 . . . . . . . . 4313 1 746 . 1 1 64 64 LEU HD22 H 1 0.80 0.005 . 2 . . . . . . . . 4313 1 747 . 1 1 64 64 LEU HD23 H 1 0.80 0.005 . 2 . . . . . . . . 4313 1 748 . 1 1 64 64 LEU C C 13 179.5 0.2 . 1 . . . . . . . . 4313 1 749 . 1 1 64 64 LEU CA C 13 58 0.2 . 1 . . . . . . . . 4313 1 750 . 1 1 64 64 LEU CB C 13 41.8 0.2 . 1 . . . . . . . . 4313 1 751 . 1 1 64 64 LEU CG C 13 23.0 0.2 . 1 . . . . . . . . 4313 1 752 . 1 1 64 64 LEU CD1 C 13 21.0 0.2 . 2 . . . . . . . . 4313 1 753 . 1 1 64 64 LEU CD2 C 13 20.7 0.2 . 9 . . . . . . . . 4313 1 754 . 1 1 64 64 LEU N N 15 121.9 0.2 . 1 . . . . . . . . 4313 1 755 . 1 1 65 65 VAL H H 1 9.11 0.005 . 1 . . . . . . . . 4313 1 756 . 1 1 65 65 VAL HA H 1 3.53 0.005 . 1 . . . . . . . . 4313 1 757 . 1 1 65 65 VAL HB H 1 2.27 0.005 . 1 . . . . . . . . 4313 1 758 . 1 1 65 65 VAL HG11 H 1 1.05 0.005 . 1 . . . . . . . . 4313 1 759 . 1 1 65 65 VAL HG12 H 1 1.05 0.005 . 1 . . . . . . . . 4313 1 760 . 1 1 65 65 VAL HG13 H 1 1.05 0.005 . 1 . . . . . . . . 4313 1 761 . 1 1 65 65 VAL HG21 H 1 1.04 0.005 . 1 . . . . . . . . 4313 1 762 . 1 1 65 65 VAL HG22 H 1 1.04 0.005 . 1 . . . . . . . . 4313 1 763 . 1 1 65 65 VAL HG23 H 1 1.04 0.005 . 1 . . . . . . . . 4313 1 764 . 1 1 65 65 VAL C C 13 179.1 0.2 . 1 . . . . . . . . 4313 1 765 . 1 1 65 65 VAL CA C 13 66.8 0.2 . 1 . . . . . . . . 4313 1 766 . 1 1 65 65 VAL CB C 13 31.4 0.2 . 1 . . . . . . . . 4313 1 767 . 1 1 65 65 VAL CG1 C 13 21 0.2 . 1 . . . . . . . . 4313 1 768 . 1 1 65 65 VAL CG2 C 13 22.7 0.2 . 1 . . . . . . . . 4313 1 769 . 1 1 65 65 VAL N N 15 119.5 0.2 . 1 . . . . . . . . 4313 1 770 . 1 1 66 66 ALA H H 1 7.97 0.005 . 1 . . . . . . . . 4313 1 771 . 1 1 66 66 ALA HA H 1 4.15 0.005 . 1 . . . . . . . . 4313 1 772 . 1 1 66 66 ALA HB1 H 1 1.48 0.005 . 1 . . . . . . . . 4313 1 773 . 1 1 66 66 ALA HB2 H 1 1.48 0.005 . 1 . . . . . . . . 4313 1 774 . 1 1 66 66 ALA HB3 H 1 1.48 0.005 . 1 . . . . . . . . 4313 1 775 . 1 1 66 66 ALA C C 13 179.2 0.2 . 1 . . . . . . . . 4313 1 776 . 1 1 66 66 ALA CA C 13 54.7 0.2 . 1 . . . . . . . . 4313 1 777 . 1 1 66 66 ALA CB C 13 17.9 0.2 . 1 . . . . . . . . 4313 1 778 . 1 1 66 66 ALA N N 15 123.4 0.2 . 1 . . . . . . . . 4313 1 779 . 1 1 67 67 GLU H H 1 7.32 0.005 . 1 . . . . . . . . 4313 1 780 . 1 1 67 67 GLU HA H 1 4.16 0.005 . 1 . . . . . . . . 4313 1 781 . 1 1 67 67 GLU HB2 H 1 2.47 0.005 . 2 . . . . . . . . 4313 1 782 . 1 1 67 67 GLU HB3 H 1 2.09 0.005 . 2 . . . . . . . . 4313 1 783 . 1 1 67 67 GLU C C 13 178.2 0.2 . 1 . . . . . . . . 4313 1 784 . 1 1 67 67 GLU CA C 13 58.4 0.2 . 1 . . . . . . . . 4313 1 785 . 1 1 67 67 GLU CB C 13 30.8 0.2 . 1 . . . . . . . . 4313 1 786 . 1 1 67 67 GLU N N 15 115.6 0.2 . 1 . . . . . . . . 4313 1 787 . 1 1 68 68 LYS H H 1 8.25 0.005 . 1 . . . . . . . . 4313 1 788 . 1 1 68 68 LYS HA H 1 4.29 0.005 . 1 . . . . . . . . 4313 1 789 . 1 1 68 68 LYS HB2 H 1 1.2 0.005 . 2 . . . . . . . . 4313 1 790 . 1 1 68 68 LYS HB3 H 1 0.97 0.005 . 2 . . . . . . . . 4313 1 791 . 1 1 68 68 LYS HG2 H 1 1.54 0.005 . 9 . . . . . . . . 4313 1 792 . 1 1 68 68 LYS HE2 H 1 2.97 0.005 . 2 . . . . . . . . 4313 1 793 . 1 1 68 68 LYS HE3 H 1 2.88 0.005 . 2 . . . . . . . . 4313 1 794 . 1 1 68 68 LYS C C 13 178.6 0.2 . 1 . . . . . . . . 4313 1 795 . 1 1 68 68 LYS CA C 13 54.2 0.2 . 1 . . . . . . . . 4313 1 796 . 1 1 68 68 LYS CB C 13 34 0.2 . 1 . . . . . . . . 4313 1 797 . 1 1 68 68 LYS CE C 13 41.1 0.2 . 1 . . . . . . . . 4313 1 798 . 1 1 68 68 LYS N N 15 114.7 0.2 . 1 . . . . . . . . 4313 1 799 . 1 1 69 69 GLY H H 1 8.72 0.005 . 1 . . . . . . . . 4313 1 800 . 1 1 69 69 GLY HA2 H 1 3.92 0.005 . 1 . . . . . . . . 4313 1 801 . 1 1 69 69 GLY HA3 H 1 3.78 0.005 . 2 . . . . . . . . 4313 1 802 . 1 1 69 69 GLY C C 13 174.2 0.2 . 1 . . . . . . . . 4313 1 803 . 1 1 69 69 GLY CA C 13 46.1 0.2 . 1 . . . . . . . . 4313 1 804 . 1 1 69 69 GLY N N 15 108 0.2 . 1 . . . . . . . . 4313 1 805 . 1 1 70 70 TYR H H 1 5.94 0.005 . 1 . . . . . . . . 4313 1 806 . 1 1 70 70 TYR HA H 1 5.16 0.005 . 1 . . . . . . . . 4313 1 807 . 1 1 70 70 TYR HB2 H 1 3.17 0.005 . 2 . . . . . . . . 4313 1 808 . 1 1 70 70 TYR HB3 H 1 2.37 0.005 . 2 . . . . . . . . 4313 1 809 . 1 1 70 70 TYR HD1 H 1 6.92 0.005 . 3 . . . . . . . . 4313 1 810 . 1 1 70 70 TYR HE1 H 1 6.70 0.005 . 3 . . . . . . . . 4313 1 811 . 1 1 70 70 TYR C C 13 176 0.2 . 9 . . . . . . . . 4313 1 812 . 1 1 70 70 TYR CA C 13 57.3 0.2 . 1 . . . . . . . . 4313 1 813 . 1 1 70 70 TYR CB C 13 39.7 0.2 . 1 . . . . . . . . 4313 1 814 . 1 1 70 70 TYR CD1 C 13 129.8 0.2 . 3 . . . . . . . . 4313 1 815 . 1 1 70 70 TYR CE1 C 13 115.8 0.2 . 3 . . . . . . . . 4313 1 816 . 1 1 70 70 TYR N N 15 116.2 0.2 . 1 . . . . . . . . 4313 1 817 . 1 1 71 71 GLN H H 1 8.34 0.005 . 1 . . . . . . . . 4313 1 818 . 1 1 71 71 GLN HA H 1 4.25 0.005 . 1 . . . . . . . . 4313 1 819 . 1 1 71 71 GLN HB2 H 1 2.2 0.005 . 2 . . . . . . . . 4313 1 820 . 1 1 71 71 GLN C C 13 176.9 0.2 . 1 . . . . . . . . 4313 1 821 . 1 1 71 71 GLN CA C 13 57.7 0.2 . 1 . . . . . . . . 4313 1 822 . 1 1 71 71 GLN CB C 13 32 0.2 . 1 . . . . . . . . 4313 1 823 . 1 1 71 71 GLN N N 15 117 0.2 . 1 . . . . . . . . 4313 1 824 . 1 1 72 72 SER H H 1 8.56 0.005 . 1 . . . . . . . . 4313 1 825 . 1 1 72 72 SER HA H 1 3.92 0.005 . 1 . . . . . . . . 4313 1 826 . 1 1 72 72 SER HB2 H 1 2.72 0.005 . 2 . . . . . . . . 4313 1 827 . 1 1 72 72 SER HB3 H 1 2.03 0.005 . 2 . . . . . . . . 4313 1 828 . 1 1 72 72 SER C C 13 171 0.2 . 1 . . . . . . . . 4313 1 829 . 1 1 72 72 SER CA C 13 57.3 0.2 . 1 . . . . . . . . 4313 1 830 . 1 1 72 72 SER CB C 13 66.4 0.2 . 1 . . . . . . . . 4313 1 831 . 1 1 72 72 SER N N 15 113.6 0.2 . 1 . . . . . . . . 4313 1 832 . 1 1 73 73 TRP H H 1 7.13 0.005 . 1 . . . . . . . . 4313 1 833 . 1 1 73 73 TRP HA H 1 5.83 0.005 . 1 . . . . . . . . 4313 1 834 . 1 1 73 73 TRP HB2 H 1 3.66 0.005 . 2 . . . . . . . . 4313 1 835 . 1 1 73 73 TRP HB3 H 1 2.76 0.005 . 2 . . . . . . . . 4313 1 836 . 1 1 73 73 TRP HD1 H 1 6.78 0.005 . 1 . . . . . . . . 4313 1 837 . 1 1 73 73 TRP HE1 H 1 10.22 0.005 . 1 . . . . . . . . 4313 1 838 . 1 1 73 73 TRP HE3 H 1 7.09 0.005 . 1 . . . . . . . . 4313 1 839 . 1 1 73 73 TRP HZ2 H 1 7.46 0.005 . 1 . . . . . . . . 4313 1 840 . 1 1 73 73 TRP HZ3 H 1 6.82 0.005 . 1 . . . . . . . . 4313 1 841 . 1 1 73 73 TRP HH2 H 1 7.13 0.005 . 1 . . . . . . . . 4313 1 842 . 1 1 73 73 TRP C C 13 174.5 0.2 . 1 . . . . . . . . 4313 1 843 . 1 1 73 73 TRP CA C 13 54.7 0.2 . 1 . . . . . . . . 4313 1 844 . 1 1 73 73 TRP CB C 13 30.8 0.2 . 1 . . . . . . . . 4313 1 845 . 1 1 73 73 TRP CD1 C 13 122.9 0.2 . 1 . . . . . . . . 4313 1 846 . 1 1 73 73 TRP NE1 N 15 128.1 0.2 . 1 . . . . . . . . 4313 1 847 . 1 1 73 73 TRP CE3 C 13 117.8 0.2 . 1 . . . . . . . . 4313 1 848 . 1 1 73 73 TRP CZ2 C 13 110.6 0.2 . 1 . . . . . . . . 4313 1 849 . 1 1 73 73 TRP CZ3 C 13 120.3 0.2 . 1 . . . . . . . . 4313 1 850 . 1 1 73 73 TRP CH2 C 13 121.7 0.2 . 1 . . . . . . . . 4313 1 851 . 1 1 73 73 TRP N N 15 116.2 0.2 . 1 . . . . . . . . 4313 1 852 . 1 1 74 74 ASP H H 1 9.55 0.005 . 1 . . . . . . . . 4313 1 853 . 1 1 74 74 ASP HA H 1 4.6 0.005 . 1 . . . . . . . . 4313 1 854 . 1 1 74 74 ASP HB2 H 1 3.01 0.005 . 2 . . . . . . . . 4313 1 855 . 1 1 74 74 ASP C C 13 173.2 0.2 . 1 . . . . . . . . 4313 1 856 . 1 1 74 74 ASP CA C 13 52.8 0.2 . 1 . . . . . . . . 4313 1 857 . 1 1 74 74 ASP CB C 13 41.5 0.2 . 1 . . . . . . . . 4313 1 858 . 1 1 74 74 ASP N N 15 120.8 0.2 . 1 . . . . . . . . 4313 1 859 . 1 1 75 75 VAL H H 1 8.03 0.005 . 1 . . . . . . . . 4313 1 860 . 1 1 75 75 VAL HA H 1 5.05 0.005 . 1 . . . . . . . . 4313 1 861 . 1 1 75 75 VAL HB H 1 1.91 0.005 . 1 . . . . . . . . 4313 1 862 . 1 1 75 75 VAL HG21 H 1 1.03 0.005 . 2 . . . . . . . . 4313 1 863 . 1 1 75 75 VAL HG22 H 1 1.03 0.005 . 2 . . . . . . . . 4313 1 864 . 1 1 75 75 VAL HG23 H 1 1.03 0.005 . 2 . . . . . . . . 4313 1 865 . 1 1 75 75 VAL HG11 H 1 0.8 0.005 . 2 . . . . . . . . 4313 1 866 . 1 1 75 75 VAL HG12 H 1 0.8 0.005 . 2 . . . . . . . . 4313 1 867 . 1 1 75 75 VAL HG13 H 1 0.8 0.005 . 2 . . . . . . . . 4313 1 868 . 1 1 75 75 VAL C C 13 176.4 0.2 . 1 . . . . . . . . 4313 1 869 . 1 1 75 75 VAL CA C 13 61.1 0.2 . 1 . . . . . . . . 4313 1 870 . 1 1 75 75 VAL CB C 13 34.1 0.2 . 1 . . . . . . . . 4313 1 871 . 1 1 75 75 VAL CG2 C 13 22.8 0.2 . 2 . . . . . . . . 4313 1 872 . 1 1 75 75 VAL CG1 C 13 21.4 0.2 . 2 . . . . . . . . 4313 1 873 . 1 1 75 75 VAL N N 15 116.2 0.2 . 1 . . . . . . . . 4313 1 874 . 1 1 76 76 ILE H H 1 9.24 0.005 . 1 . . . . . . . . 4313 1 875 . 1 1 76 76 ILE HA H 1 4.68 0.005 . 1 . . . . . . . . 4313 1 876 . 1 1 76 76 ILE HB H 1 1.6 0.005 . 1 . . . . . . . . 4313 1 877 . 1 1 76 76 ILE HG12 H 1 1.38 0.005 . 2 . . . . . . . . 4313 1 878 . 1 1 76 76 ILE HG13 H 1 1.60 0.005 . 2 . . . . . . . . 4313 1 879 . 1 1 76 76 ILE HG21 H 1 0.6 0.005 . 1 . . . . . . . . 4313 1 880 . 1 1 76 76 ILE HG22 H 1 0.6 0.005 . 1 . . . . . . . . 4313 1 881 . 1 1 76 76 ILE HG23 H 1 0.6 0.005 . 1 . . . . . . . . 4313 1 882 . 1 1 76 76 ILE HD11 H 1 0.79 0.005 . 1 . . . . . . . . 4313 1 883 . 1 1 76 76 ILE HD12 H 1 0.79 0.005 . 1 . . . . . . . . 4313 1 884 . 1 1 76 76 ILE HD13 H 1 0.79 0.005 . 1 . . . . . . . . 4313 1 885 . 1 1 76 76 ILE C C 13 173.9 0.2 . 1 . . . . . . . . 4313 1 886 . 1 1 76 76 ILE CA C 13 58.9 0.2 . 1 . . . . . . . . 4313 1 887 . 1 1 76 76 ILE CB C 13 41.8 0.2 . 1 . . . . . . . . 4313 1 888 . 1 1 76 76 ILE CG2 C 13 17.2 0.2 . 1 . . . . . . . . 4313 1 889 . 1 1 76 76 ILE CD1 C 13 14.1 0.2 . 1 . . . . . . . . 4313 1 890 . 1 1 76 76 ILE N N 15 123.1 0.2 . 1 . . . . . . . . 4313 1 891 . 1 1 77 77 SER H H 1 8.17 0.005 . 1 . . . . . . . . 4313 1 892 . 1 1 77 77 SER HA H 1 4.95 0.005 . 1 . . . . . . . . 4313 1 893 . 1 1 77 77 SER HB2 H 1 3.6 0.005 . 2 . . . . . . . . 4313 1 894 . 1 1 77 77 SER C C 13 172.6 0.2 . 1 . . . . . . . . 4313 1 895 . 1 1 77 77 SER CA C 13 56.8 0.2 . 1 . . . . . . . . 4313 1 896 . 1 1 77 77 SER CB C 13 66 0.2 . 1 . . . . . . . . 4313 1 897 . 1 1 77 77 SER N N 15 116 0.2 . 1 . . . . . . . . 4313 1 898 . 1 1 78 78 LEU H H 1 7.94 0.005 . 1 . . . . . . . . 4313 1 899 . 1 1 78 78 LEU HA H 1 4.37 0.005 . 1 . . . . . . . . 4313 1 900 . 1 1 78 78 LEU HB2 H 1 1.18 0.005 . 2 . . . . . . . . 4313 1 901 . 1 1 78 78 LEU HB3 H 1 0.96 0.005 . 2 . . . . . . . . 4313 1 902 . 1 1 78 78 LEU HG H 1 0.93 0.005 . 9 . . . . . . . . 4313 1 903 . 1 1 78 78 LEU HD11 H 1 0.83 0.005 . 2 . . . . . . . . 4313 1 904 . 1 1 78 78 LEU HD12 H 1 0.83 0.005 . 2 . . . . . . . . 4313 1 905 . 1 1 78 78 LEU HD13 H 1 0.83 0.005 . 2 . . . . . . . . 4313 1 906 . 1 1 78 78 LEU C C 13 174.6 0.2 . 1 . . . . . . . . 4313 1 907 . 1 1 78 78 LEU CA C 13 54.2 0.2 . 1 . . . . . . . . 4313 1 908 . 1 1 78 78 LEU CB C 13 45.3 0.2 . 1 . . . . . . . . 4313 1 909 . 1 1 78 78 LEU CD1 C 13 25.5 0.2 . 2 . . . . . . . . 4313 1 910 . 1 1 78 78 LEU N N 15 126.9 0.2 . 1 . . . . . . . . 4313 1 911 . 1 1 79 79 ARG H H 1 8.15 0.005 . 1 . . . . . . . . 4313 1 912 . 1 1 79 79 ARG HA H 1 5.06 0.005 . 1 . . . . . . . . 4313 1 913 . 1 1 79 79 ARG HB2 H 1 2.05 0.005 . 2 . . . . . . . . 4313 1 914 . 1 1 79 79 ARG HB3 H 1 1.8 0.005 . 2 . . . . . . . . 4313 1 915 . 1 1 79 79 ARG HG2 H 1 1.64 0.005 . 2 . . . . . . . . 4313 1 916 . 1 1 79 79 ARG HG3 H 1 1.58 0.005 . 2 . . . . . . . . 4313 1 917 . 1 1 79 79 ARG HD2 H 1 3.22 0.005 . 2 . . . . . . . . 4313 1 918 . 1 1 79 79 ARG HD3 H 1 3.16 0.005 . 2 . . . . . . . . 4313 1 919 . 1 1 79 79 ARG C C 13 178.2 0.2 . 1 . . . . . . . . 4313 1 920 . 1 1 79 79 ARG CA C 13 53.8 0.2 . 1 . . . . . . . . 4313 1 921 . 1 1 79 79 ARG CB C 13 33.8 0.2 . 1 . . . . . . . . 4313 1 922 . 1 1 79 79 ARG CG C 13 27.3 0.2 . 1 . . . . . . . . 4313 1 923 . 1 1 79 79 ARG CD C 13 43.2 0.2 . 1 . . . . . . . . 4313 1 924 . 1 1 79 79 ARG N N 15 121.3 0.2 . 1 . . . . . . . . 4313 1 925 . 1 1 80 80 ALA H H 1 8.02 0.005 . 1 . . . . . . . . 4313 1 926 . 1 1 80 80 ALA HA H 1 3.91 0.005 . 1 . . . . . . . . 4313 1 927 . 1 1 80 80 ALA HB1 H 1 1.44 0.005 . 1 . . . . . . . . 4313 1 928 . 1 1 80 80 ALA HB2 H 1 1.44 0.005 . 1 . . . . . . . . 4313 1 929 . 1 1 80 80 ALA HB3 H 1 1.44 0.005 . 1 . . . . . . . . 4313 1 930 . 1 1 80 80 ALA C C 13 176.7 0.2 . 1 . . . . . . . . 4313 1 931 . 1 1 80 80 ALA CA C 13 54.7 0.2 . 1 . . . . . . . . 4313 1 932 . 1 1 80 80 ALA CB C 13 19 0.2 . 1 . . . . . . . . 4313 1 933 . 1 1 80 80 ALA N N 15 121.2 0.2 . 1 . . . . . . . . 4313 1 934 . 1 1 81 81 ASP H H 1 8.11 0.005 . 1 . . . . . . . . 4313 1 935 . 1 1 81 81 ASP HA H 1 4.56 0.005 . 1 . . . . . . . . 4313 1 936 . 1 1 81 81 ASP HB2 H 1 2.95 0.005 . 2 . . . . . . . . 4313 1 937 . 1 1 81 81 ASP HB3 H 1 2.56 0.005 . 2 . . . . . . . . 4313 1 938 . 1 1 81 81 ASP C C 13 176.3 0.2 . 1 . . . . . . . . 4313 1 939 . 1 1 81 81 ASP CA C 13 52.4 0.2 . 1 . . . . . . . . 4313 1 940 . 1 1 81 81 ASP CB C 13 39.7 0.2 . 1 . . . . . . . . 4313 1 941 . 1 1 81 81 ASP N N 15 114 0.2 . 1 . . . . . . . . 4313 1 942 . 1 1 82 82 ASN H H 1 7.78 0.005 . 1 . . . . . . . . 4313 1 943 . 1 1 82 82 ASN HA H 1 4.75 0.005 . 1 . . . . . . . . 4313 1 944 . 1 1 82 82 ASN HB2 H 1 3.12 0.005 . 2 . . . . . . . . 4313 1 945 . 1 1 82 82 ASN HB3 H 1 2.71 0.005 . 2 . . . . . . . . 4313 1 946 . 1 1 82 82 ASN HD21 H 1 7.07 0.005 . 2 . . . . . . . . 4313 1 947 . 1 1 82 82 ASN HD22 H 1 8.08 0.005 . 2 . . . . . . . . 4313 1 948 . 1 1 82 82 ASN CA C 13 52.4 0.2 . 1 . . . . . . . . 4313 1 949 . 1 1 82 82 ASN CB C 13 39.7 0.2 . 1 . . . . . . . . 4313 1 950 . 1 1 82 82 ASN N N 15 122.2 0.2 . 1 . . . . . . . . 4313 1 951 . 1 1 82 82 ASN ND2 N 15 114.7 0.2 . 1 . . . . . . . . 4313 1 952 . 1 1 83 83 PRO HA H 1 4.55 0.005 . 1 . . . . . . . . 4313 1 953 . 1 1 83 83 PRO HB2 H 1 2.44 0.005 . 2 . . . . . . . . 4313 1 954 . 1 1 83 83 PRO HB3 H 1 2.06 0.005 . 2 . . . . . . . . 4313 1 955 . 1 1 83 83 PRO HG2 H 1 2.08 0.005 . 2 . . . . . . . . 4313 1 956 . 1 1 83 83 PRO HG3 H 1 2.04 0.005 . 2 . . . . . . . . 4313 1 957 . 1 1 83 83 PRO HD2 H 1 4.1 0.005 . 2 . . . . . . . . 4313 1 958 . 1 1 83 83 PRO HD3 H 1 3.75 0.005 . 2 . . . . . . . . 4313 1 959 . 1 1 83 83 PRO C C 13 177.9 0.2 . 1 . . . . . . . . 4313 1 960 . 1 1 83 83 PRO CA C 13 64.5 0.2 . 1 . . . . . . . . 4313 1 961 . 1 1 83 83 PRO CB C 13 32 0.2 . 9 . . . . . . . . 4313 1 962 . 1 1 83 83 PRO CG C 13 27.4 0.2 . 1 . . . . . . . . 4313 1 963 . 1 1 83 83 PRO CD C 13 51.3 0.2 . 1 . . . . . . . . 4313 1 964 . 1 1 84 84 GLN H H 1 8.61 0.005 . 1 . . . . . . . . 4313 1 965 . 1 1 84 84 GLN HA H 1 4.78 0.005 . 1 . . . . . . . . 4313 1 966 . 1 1 84 84 GLN HB2 H 1 2.4 0.005 . 2 . . . . . . . . 4313 1 967 . 1 1 84 84 GLN HG2 H 1 1.9 0.005 . 2 . . . . . . . . 4313 1 968 . 1 1 84 84 GLN HG3 H 1 2.04 0.005 . 9 . . . . . . . . 4313 1 969 . 1 1 84 84 GLN HE21 H 1 6.85 0.005 . 2 . . . . . . . . 4313 1 970 . 1 1 84 84 GLN HE22 H 1 7.54 0.005 . 2 . . . . . . . . 4313 1 971 . 1 1 84 84 GLN C C 13 176.4 0.2 . 1 . . . . . . . . 4313 1 972 . 1 1 84 84 GLN CA C 13 54.9 0.2 . 1 . . . . . . . . 4313 1 973 . 1 1 84 84 GLN CB C 13 28.8 0.2 . 1 . . . . . . . . 4313 1 974 . 1 1 84 84 GLN N N 15 116.6 0.2 . 1 . . . . . . . . 4313 1 975 . 1 1 84 84 GLN NE2 N 15 111.4 0.2 . 1 . . . . . . . . 4313 1 976 . 1 1 85 85 LYS H H 1 7.72 0.005 . 1 . . . . . . . . 4313 1 977 . 1 1 85 85 LYS HA H 1 3.9 0.005 . 1 . . . . . . . . 4313 1 978 . 1 1 85 85 LYS HB2 H 1 1.9 0.005 . 2 . . . . . . . . 4313 1 979 . 1 1 85 85 LYS HB3 H 1 1.88 0.005 . 2 . . . . . . . . 4313 1 980 . 1 1 85 85 LYS HG2 H 1 2.03 0.005 . 9 . . . . . . . . 4313 1 981 . 1 1 85 85 LYS HG3 H 1 1.44 0.005 . 2 . . . . . . . . 4313 1 982 . 1 1 85 85 LYS HD2 H 1 1.79 0.005 . 2 . . . . . . . . 4313 1 983 . 1 1 85 85 LYS HD3 H 1 1.68 0.005 . 2 . . . . . . . . 4313 1 984 . 1 1 85 85 LYS HE2 H 1 3.90 0.005 . 2 . . . . . . . . 4313 1 985 . 1 1 85 85 LYS C C 13 176.8 0.2 . 1 . . . . . . . . 4313 1 986 . 1 1 85 85 LYS CA C 13 60.6 0.2 . 1 . . . . . . . . 4313 1 987 . 1 1 85 85 LYS CB C 13 31.8 0.2 . 1 . . . . . . . . 4313 1 988 . 1 1 85 85 LYS CG C 13 23.8 0.2 . 1 . . . . . . . . 4313 1 989 . 1 1 85 85 LYS CD C 13 29.4 0.2 . 1 . . . . . . . . 4313 1 990 . 1 1 85 85 LYS CE C 13 42.4 0.2 . 1 . . . . . . . . 4313 1 991 . 1 1 85 85 LYS N N 15 118.2 0.2 . 1 . . . . . . . . 4313 1 992 . 1 1 86 86 GLU H H 1 8.59 0.005 . 1 . . . . . . . . 4313 1 993 . 1 1 86 86 GLU HA H 1 4.07 0.005 . 1 . . . . . . . . 4313 1 994 . 1 1 86 86 GLU HB2 H 1 2.06 0.005 . 2 . . . . . . . . 4313 1 995 . 1 1 86 86 GLU HG2 H 1 2.36 0.005 . 2 . . . . . . . . 4313 1 996 . 1 1 86 86 GLU C C 13 178.5 0.2 . 1 . . . . . . . . 4313 1 997 . 1 1 86 86 GLU CA C 13 60.3 0.2 . 1 . . . . . . . . 4313 1 998 . 1 1 86 86 GLU CB C 13 28.8 0.2 . 1 . . . . . . . . 4313 1 999 . 1 1 86 86 GLU N N 15 121 0.2 . 1 . . . . . . . . 4313 1 1000 . 1 1 87 87 ALA H H 1 7.95 0.005 . 1 . . . . . . . . 4313 1 1001 . 1 1 87 87 ALA HA H 1 4.19 0.005 . 1 . . . . . . . . 4313 1 1002 . 1 1 87 87 ALA HB1 H 1 1.48 0.005 . 1 . . . . . . . . 4313 1 1003 . 1 1 87 87 ALA HB2 H 1 1.48 0.005 . 1 . . . . . . . . 4313 1 1004 . 1 1 87 87 ALA HB3 H 1 1.48 0.005 . 1 . . . . . . . . 4313 1 1005 . 1 1 87 87 ALA C C 13 181.4 0.2 . 1 . . . . . . . . 4313 1 1006 . 1 1 87 87 ALA CA C 13 54.4 0.2 . 1 . . . . . . . . 4313 1 1007 . 1 1 87 87 ALA CB C 13 19 0.2 . 1 . . . . . . . . 4313 1 1008 . 1 1 87 87 ALA N N 15 123 0.2 . 1 . . . . . . . . 4313 1 1009 . 1 1 88 88 LEU H H 1 8.4 0.005 . 1 . . . . . . . . 4313 1 1010 . 1 1 88 88 LEU HA H 1 4.1 0.005 . 1 . . . . . . . . 4313 1 1011 . 1 1 88 88 LEU HB2 H 1 1.78 0.005 . 2 . . . . . . . . 4313 1 1012 . 1 1 88 88 LEU HB3 H 1 1.43 0.005 . 2 . . . . . . . . 4313 1 1013 . 1 1 88 88 LEU HD11 H 1 0.89 0.005 . 2 . . . . . . . . 4313 1 1014 . 1 1 88 88 LEU HD12 H 1 0.89 0.005 . 2 . . . . . . . . 4313 1 1015 . 1 1 88 88 LEU HD13 H 1 0.89 0.005 . 2 . . . . . . . . 4313 1 1016 . 1 1 88 88 LEU HD21 H 1 0.85 0.005 . 2 . . . . . . . . 4313 1 1017 . 1 1 88 88 LEU HD22 H 1 0.85 0.005 . 2 . . . . . . . . 4313 1 1018 . 1 1 88 88 LEU HD23 H 1 0.85 0.005 . 2 . . . . . . . . 4313 1 1019 . 1 1 88 88 LEU C C 13 179 0.2 . 1 . . . . . . . . 4313 1 1020 . 1 1 88 88 LEU CA C 13 57.5 0.2 . 1 . . . . . . . . 4313 1 1021 . 1 1 88 88 LEU CB C 13 41.8 0.2 . 1 . . . . . . . . 4313 1 1022 . 1 1 88 88 LEU N N 15 118.6 0.2 . 1 . . . . . . . . 4313 1 1023 . 1 1 89 89 ARG H H 1 8.37 0.005 . 1 . . . . . . . . 4313 1 1024 . 1 1 89 89 ARG HA H 1 4.17 0.005 . 1 . . . . . . . . 4313 1 1025 . 1 1 89 89 ARG HB2 H 1 2.16 0.005 . 2 . . . . . . . . 4313 1 1026 . 1 1 89 89 ARG HB3 H 1 1.93 0.005 . 2 . . . . . . . . 4313 1 1027 . 1 1 89 89 ARG HD2 H 1 3.09 0.005 . 2 . . . . . . . . 4313 1 1028 . 1 1 89 89 ARG HD3 H 1 2.84 0.005 . 2 . . . . . . . . 4313 1 1029 . 1 1 89 89 ARG HE H 1 9.3 0.005 . 9 . . . . . . . . 4313 1 1030 . 1 1 89 89 ARG C C 13 179.2 0.2 . 1 . . . . . . . . 4313 1 1031 . 1 1 89 89 ARG CA C 13 58.9 0.2 . 1 . . . . . . . . 4313 1 1032 . 1 1 89 89 ARG CB C 13 30.8 0.2 . 1 . . . . . . . . 4313 1 1033 . 1 1 89 89 ARG CD C 13 43.9 0.2 . 1 . . . . . . . . 4313 1 1034 . 1 1 89 89 ARG N N 15 119.2 0.2 . 1 . . . . . . . . 4313 1 1035 . 1 1 90 90 GLU H H 1 7.8 0.005 . 1 . . . . . . . . 4313 1 1036 . 1 1 90 90 GLU HA H 1 3.95 0.005 . 1 . . . . . . . . 4313 1 1037 . 1 1 90 90 GLU HB2 H 1 2.03 0.005 . 2 . . . . . . . . 4313 1 1038 . 1 1 90 90 GLU HB3 H 1 1.96 0.005 . 2 . . . . . . . . 4313 1 1039 . 1 1 90 90 GLU HG2 H 1 2.38 0.005 . 2 . . . . . . . . 4313 1 1040 . 1 1 90 90 GLU HG3 H 1 2.36 0.005 . 2 . . . . . . . . 4313 1 1041 . 1 1 90 90 GLU C C 13 178.5 0.2 . 1 . . . . . . . . 4313 1 1042 . 1 1 90 90 GLU CA C 13 58.7 0.2 . 1 . . . . . . . . 4313 1 1043 . 1 1 90 90 GLU CB C 13 30 0.2 . 1 . . . . . . . . 4313 1 1044 . 1 1 90 90 GLU N N 15 115 0.2 . 1 . . . . . . . . 4313 1 1045 . 1 1 91 91 LYS H H 1 7.5 0.005 . 1 . . . . . . . . 4313 1 1046 . 1 1 91 91 LYS HA H 1 3.88 0.005 . 1 . . . . . . . . 4313 1 1047 . 1 1 91 91 LYS HB2 H 1 1.74 0.005 . 1 . . . . . . . . 4313 1 1048 . 1 1 91 91 LYS HB3 H 1 1.58 0.005 . 1 . . . . . . . . 4313 1 1049 . 1 1 91 91 LYS CA C 13 59.3 0.2 . 1 . . . . . . . . 4313 1 1050 . 1 1 91 91 LYS CB C 13 32.7 0.2 . 1 . . . . . . . . 4313 1 1051 . 1 1 91 91 LYS N N 15 117 0.2 . 1 . . . . . . . . 4313 1 1052 . 1 1 94 94 ASN CA C 13 51.9 0.2 . 1 . . . . . . . . 4313 1 1053 . 1 1 94 94 ASN CB C 13 40.7 0.2 . 1 . . . . . . . . 4313 1 1054 . 1 1 94 94 ASN C C 13 175.5 0.2 . 1 . . . . . . . . 4313 1 1055 . 1 1 94 94 ASN N N 15 128.4 0.2 . 1 . . . . . . . . 4313 1 1056 . 1 1 94 94 ASN ND2 N 15 116.6 0.2 . 1 . . . . . . . . 4313 1 1057 . 1 1 95 95 GLU C C 13 172.2 0.2 . 1 . . . . . . . . 4313 1 1058 . 1 1 95 95 GLU CA C 13 56 0.2 . 1 . . . . . . . . 4313 1 1059 . 1 1 95 95 GLU N N 15 122.5 0.2 . 1 . . . . . . . . 4313 1 1060 . 1 1 97 97 THR C C 13 174.7 0.2 . 1 . . . . . . . . 4313 1 1061 . 1 1 97 97 THR CA C 13 58.7 0.2 . 1 . . . . . . . . 4313 1 1062 . 1 1 97 97 THR CB C 13 72.9 0.2 . 1 . . . . . . . . 4313 1 1063 . 1 1 97 97 THR CG2 C 13 19.5 0.2 . 1 . . . . . . . . 4313 1 1064 . 1 1 97 97 THR N N 15 117.5 0.2 . 1 . . . . . . . . 4313 1 1065 . 1 1 98 98 HIS C C 13 172.1 0.2 . 1 . . . . . . . . 4313 1 1066 . 1 1 98 98 HIS CA C 13 57.1 0.2 . 1 . . . . . . . . 4313 1 1067 . 1 1 98 98 HIS N N 15 126.7 0.2 . 1 . . . . . . . . 4313 1 1068 . 1 1 99 99 GLY C C 13 172.1 0.2 . 1 . . . . . . . . 4313 1 1069 . 1 1 99 99 GLY CA C 13 44.6 0.2 . 1 . . . . . . . . 4313 1 1070 . 1 1 99 99 GLY N N 15 106.1 0.2 . 1 . . . . . . . . 4313 1 1071 . 1 1 99 99 GLY H H 1 8.20 0.005 . 1 . . . . . . . . 4313 1 1072 . 1 1 100 100 GLU C C 13 177.2 0.2 . 1 . . . . . . . . 4313 1 1073 . 1 1 100 100 GLU CA C 13 54.9 0.2 . 1 . . . . . . . . 4313 1 1074 . 1 1 100 100 GLU N N 15 122 0.2 . 1 . . . . . . . . 4313 1 1075 . 1 1 101 101 ASP CG C 13 178.9 0.2 . 1 . . . . . . . . 4313 1 1076 . 1 1 101 101 ASP CA C 13 55.1 0.2 . 1 . . . . . . . . 4313 1 1077 . 1 1 101 101 ASP CB C 13 39.7 0.2 . 1 . . . . . . . . 4313 1 1078 . 1 1 101 101 ASP N N 15 124.2 0.2 . 1 . . . . . . . . 4313 1 1079 . 1 1 103 103 VAL CA C 13 61.2 0.2 . 9 . . . . . . . . 4313 1 1080 . 1 1 103 103 VAL CB C 13 32 0.2 . 9 . . . . . . . . 4313 1 1081 . 1 1 104 104 ARG H H 1 8.84 0.005 . 9 . . . . . . . . 4313 1 1082 . 1 1 104 104 ARG HA H 1 5.11 0.005 . 9 . . . . . . . . 4313 1 1083 . 1 1 104 104 ARG CA C 13 57.7 0.2 . 9 . . . . . . . . 4313 1 1084 . 1 1 104 104 ARG N N 15 124.7 0.2 . 9 . . . . . . . . 4313 1 1085 . 1 1 105 105 PHE H H 1 8.47 0.005 . 1 . . . . . . . . 4313 1 1086 . 1 1 105 105 PHE HA H 1 5.16 0.005 . 1 . . . . . . . . 4313 1 1087 . 1 1 105 105 PHE HB2 H 1 2.2 0.005 . 2 . . . . . . . . 4313 1 1088 . 1 1 105 105 PHE HB3 H 1 2.08 0.005 . 2 . . . . . . . . 4313 1 1089 . 1 1 105 105 PHE HD1 H 1 6.02 0.005 . 3 . . . . . . . . 4313 1 1090 . 1 1 105 105 PHE HE1 H 1 6.37 0.005 . 3 . . . . . . . . 4313 1 1091 . 1 1 105 105 PHE HZ H 1 7.23 0.005 . 1 . . . . . . . . 4313 1 1092 . 1 1 105 105 PHE C C 13 175.1 0.2 . 9 . . . . . . . . 4313 1 1093 . 1 1 105 105 PHE CA C 13 55.2 0.2 . 1 . . . . . . . . 4313 1 1094 . 1 1 105 105 PHE CB C 13 41.1 0.2 . 1 . . . . . . . . 4313 1 1095 . 1 1 105 105 PHE CD1 C 13 128.0 0.2 . 3 . . . . . . . . 4313 1 1096 . 1 1 105 105 PHE CE1 C 13 128.0 0.2 . 3 . . . . . . . . 4313 1 1097 . 1 1 105 105 PHE N N 15 120.8 0.2 . 1 . . . . . . . . 4313 1 1098 . 1 1 106 106 PHE H H 1 8.22 0.005 . 1 . . . . . . . . 4313 1 1099 . 1 1 106 106 PHE HA H 1 3.79 0.005 . 1 . . . . . . . . 4313 1 1100 . 1 1 106 106 PHE HB2 H 1 2.8 0.005 . 2 . . . . . . . . 4313 1 1101 . 1 1 106 106 PHE HB3 H 1 2.1 0.005 . 2 . . . . . . . . 4313 1 1102 . 1 1 106 106 PHE HD1 H 1 7.04 0.005 . 3 . . . . . . . . 4313 1 1103 . 1 1 106 106 PHE HE1 H 1 7.19 0.005 . 3 . . . . . . . . 4313 1 1104 . 1 1 106 106 PHE HZ H 1 7.23 0.005 . 9 . . . . . . . . 4313 1 1105 . 1 1 106 106 PHE C C 13 172.9 0.2 . 9 . . . . . . . . 4313 1 1106 . 1 1 106 106 PHE CA C 13 59.7 0.2 . 1 . . . . . . . . 4313 1 1107 . 1 1 106 106 PHE CB C 13 38.5 0.2 . 1 . . . . . . . . 4313 1 1108 . 1 1 106 106 PHE CD1 C 13 128.2 0.2 . 3 . . . . . . . . 4313 1 1109 . 1 1 106 106 PHE N N 15 127.4 0.2 . 1 . . . . . . . . 4313 1 1110 . 1 1 107 107 VAL H H 1 8.22 0.005 . 1 . . . . . . . . 4313 1 1111 . 1 1 107 107 VAL HA H 1 3.59 0.005 . 1 . . . . . . . . 4313 1 1112 . 1 1 107 107 VAL HB H 1 1.7 0.005 . 1 . . . . . . . . 4313 1 1113 . 1 1 107 107 VAL HG11 H 1 1.14 0.005 . 1 . . . . . . . . 4313 1 1114 . 1 1 107 107 VAL HG12 H 1 1.14 0.005 . 1 . . . . . . . . 4313 1 1115 . 1 1 107 107 VAL HG13 H 1 1.14 0.005 . 1 . . . . . . . . 4313 1 1116 . 1 1 107 107 VAL HG21 H 1 0.97 0.005 . 1 . . . . . . . . 4313 1 1117 . 1 1 107 107 VAL HG22 H 1 0.97 0.005 . 1 . . . . . . . . 4313 1 1118 . 1 1 107 107 VAL HG23 H 1 0.97 0.005 . 1 . . . . . . . . 4313 1 1119 . 1 1 107 107 VAL C C 13 175.7 0.2 . 1 . . . . . . . . 4313 1 1120 . 1 1 107 107 VAL CA C 13 63.4 0.2 . 1 . . . . . . . . 4313 1 1121 . 1 1 107 107 VAL CB C 13 33.3 0.2 . 1 . . . . . . . . 4313 1 1122 . 1 1 107 107 VAL CG1 C 13 21.4 0.2 . 1 . . . . . . . . 4313 1 1123 . 1 1 107 107 VAL CG2 C 13 22.6 0.2 . 1 . . . . . . . . 4313 1 1124 . 1 1 107 107 VAL N N 15 127.4 0.2 . 1 . . . . . . . . 4313 1 1125 . 1 1 108 108 GLU H H 1 8.08 0.005 . 1 . . . . . . . . 4313 1 1126 . 1 1 108 108 GLU HA H 1 4.49 0.005 . 1 . . . . . . . . 4313 1 1127 . 1 1 108 108 GLU HB2 H 1 2.33 0.005 . 2 . . . . . . . . 4313 1 1128 . 1 1 108 108 GLU HB3 H 1 2.03 0.005 . 2 . . . . . . . . 4313 1 1129 . 1 1 108 108 GLU HG2 H 1 2.1 0.005 . 2 . . . . . . . . 4313 1 1130 . 1 1 108 108 GLU HG3 H 1 1.9 0.005 . 2 . . . . . . . . 4313 1 1131 . 1 1 108 108 GLU C C 13 175.4 0.2 . 1 . . . . . . . . 4313 1 1132 . 1 1 108 108 GLU CA C 13 55.2 0.2 . 1 . . . . . . . . 4313 1 1133 . 1 1 108 108 GLU CB C 13 34.1 0.2 . 1 . . . . . . . . 4313 1 1134 . 1 1 108 108 GLU CG C 13 35.5 0.2 . 1 . . . . . . . . 4313 1 1135 . 1 1 108 108 GLU N N 15 114.5 0.2 . 1 . . . . . . . . 4313 1 1136 . 1 1 109 109 GLY H H 1 9.05 0.005 . 1 . . . . . . . . 4313 1 1137 . 1 1 109 109 GLY HA2 H 1 4.76 0.005 . 2 . . . . . . . . 4313 1 1138 . 1 1 109 109 GLY HA3 H 1 3.82 0.005 . 2 . . . . . . . . 4313 1 1139 . 1 1 109 109 GLY C C 13 172.3 0.2 . 1 . . . . . . . . 4313 1 1140 . 1 1 109 109 GLY CA C 13 45.6 0.2 . 1 . . . . . . . . 4313 1 1141 . 1 1 109 109 GLY N N 15 111.2 0.2 . 1 . . . . . . . . 4313 1 1142 . 1 1 110 110 ALA H H 1 7.56 0.005 . 1 . . . . . . . . 4313 1 1143 . 1 1 110 110 ALA HA H 1 4.94 0.005 . 1 . . . . . . . . 4313 1 1144 . 1 1 110 110 ALA HB1 H 1 1.28 0.005 . 1 . . . . . . . . 4313 1 1145 . 1 1 110 110 ALA HB2 H 1 1.28 0.005 . 1 . . . . . . . . 4313 1 1146 . 1 1 110 110 ALA HB3 H 1 1.28 0.005 . 1 . . . . . . . . 4313 1 1147 . 1 1 110 110 ALA C C 13 176.4 0.2 . 1 . . . . . . . . 4313 1 1148 . 1 1 110 110 ALA CA C 13 51 0.2 . 1 . . . . . . . . 4313 1 1149 . 1 1 110 110 ALA CB C 13 23 0.2 . 1 . . . . . . . . 4313 1 1150 . 1 1 110 110 ALA N N 15 119.2 0.2 . 1 . . . . . . . . 4313 1 1151 . 1 1 111 111 GLY H H 1 8.11 0.005 . 1 . . . . . . . . 4313 1 1152 . 1 1 111 111 GLY HA2 H 1 3.88 0.005 . 2 . . . . . . . . 4313 1 1153 . 1 1 111 111 GLY HA3 H 1 3.38 0.005 . 2 . . . . . . . . 4313 1 1154 . 1 1 111 111 GLY C C 13 168.9 0.2 . 1 . . . . . . . . 4313 1 1155 . 1 1 111 111 GLY CA C 13 45.4 0.2 . 1 . . . . . . . . 4313 1 1156 . 1 1 111 111 GLY N N 15 103.2 0.2 . 1 . . . . . . . . 4313 1 1157 . 1 1 112 112 LEU H H 1 8.06 0.005 . 1 . . . . . . . . 4313 1 1158 . 1 1 112 112 LEU HA H 1 5.37 0.005 . 1 . . . . . . . . 4313 1 1159 . 1 1 112 112 LEU HB2 H 1 1.97 0.005 . 2 . . . . . . . . 4313 1 1160 . 1 1 112 112 LEU HB3 H 1 1.07 0.005 . 2 . . . . . . . . 4313 1 1161 . 1 1 112 112 LEU HG H 1 1.28 0.005 . 1 . . . . . . . . 4313 1 1162 . 1 1 112 112 LEU HD11 H 1 0.77 0.005 . 2 . . . . . . . . 4313 1 1163 . 1 1 112 112 LEU HD12 H 1 0.77 0.005 . 2 . . . . . . . . 4313 1 1164 . 1 1 112 112 LEU HD13 H 1 0.77 0.005 . 2 . . . . . . . . 4313 1 1165 . 1 1 112 112 LEU HD21 H 1 0.56 0.005 . 2 . . . . . . . . 4313 1 1166 . 1 1 112 112 LEU HD22 H 1 0.56 0.005 . 2 . . . . . . . . 4313 1 1167 . 1 1 112 112 LEU HD23 H 1 0.56 0.005 . 2 . . . . . . . . 4313 1 1168 . 1 1 112 112 LEU C C 13 174.5 0.2 . 1 . . . . . . . . 4313 1 1169 . 1 1 112 112 LEU CA C 13 53.3 0.2 . 1 . . . . . . . . 4313 1 1170 . 1 1 112 112 LEU CB C 13 46.4 0.2 . 1 . . . . . . . . 4313 1 1171 . 1 1 112 112 LEU CG C 13 27.1 0.2 . 1 . . . . . . . . 4313 1 1172 . 1 1 112 112 LEU CD1 C 13 23.3 0.2 . 2 . . . . . . . . 4313 1 1173 . 1 1 112 112 LEU CD2 C 13 24.5 0.2 . 2 . . . . . . . . 4313 1 1174 . 1 1 112 112 LEU N N 15 124.5 0.2 . 1 . . . . . . . . 4313 1 1175 . 1 1 113 113 PHE H H 1 9.8 0.005 . 1 . . . . . . . . 4313 1 1176 . 1 1 113 113 PHE HA H 1 5.14 0.005 . 1 . . . . . . . . 4313 1 1177 . 1 1 113 113 PHE HB2 H 1 3.18 0.005 . 2 . . . . . . . . 4313 1 1178 . 1 1 113 113 PHE HB3 H 1 2.29 0.005 . 9 . . . . . . . . 4313 1 1179 . 1 1 113 113 PHE HD1 H 1 6.03 0.005 . 3 . . . . . . . . 4313 1 1180 . 1 1 113 113 PHE HE1 H 1 6.38 0.005 . 3 . . . . . . . . 4313 1 1181 . 1 1 113 113 PHE HZ H 1 7.24 0.005 . 9 . . . . . . . . 4313 1 1182 . 1 1 113 113 PHE C C 13 176 0.2 . 9 . . . . . . . . 4313 1 1183 . 1 1 113 113 PHE CA C 13 57.4 0.2 . 1 . . . . . . . . 4313 1 1184 . 1 1 113 113 PHE CB C 13 39.7 0.2 . 1 . . . . . . . . 4313 1 1185 . 1 1 113 113 PHE N N 15 126.5 0.2 . 1 . . . . . . . . 4313 1 1186 . 1 1 114 114 CYS H H 1 8.84 0.005 . 1 . . . . . . . . 4313 1 1187 . 1 1 114 114 CYS HA H 1 5.23 0.005 . 1 . . . . . . . . 4313 1 1188 . 1 1 114 114 CYS HB2 H 1 2.66 0.005 . 2 . . . . . . . . 4313 1 1189 . 1 1 114 114 CYS HB3 H 1 3.12 0.005 . 2 . . . . . . . . 4313 1 1190 . 1 1 114 114 CYS C C 13 176.6 0.2 . 9 . . . . . . . . 4313 1 1191 . 1 1 114 114 CYS CA C 13 55.3 0.2 . 1 . . . . . . . . 4313 1 1192 . 1 1 114 114 CYS CB C 13 40.3 0.2 . 1 . . . . . . . . 4313 1 1193 . 1 1 114 114 CYS N N 15 127.5 0.2 . 1 . . . . . . . . 4313 1 1194 . 1 1 115 115 LEU H H 1 9.24 0.005 . 9 . . . . . . . . 4313 1 1195 . 1 1 115 115 LEU HA H 1 4.65 0.005 . 9 . . . . . . . . 4313 1 1196 . 1 1 115 115 LEU HB2 H 1 1.72 0.005 . 2 . . . . . . . . 4313 1 1197 . 1 1 115 115 LEU HB3 H 1 1.29 0.005 . 2 . . . . . . . . 4313 1 1198 . 1 1 115 115 LEU HD11 H 1 0.79 0.005 . 2 . . . . . . . . 4313 1 1199 . 1 1 115 115 LEU HD12 H 1 0.79 0.005 . 2 . . . . . . . . 4313 1 1200 . 1 1 115 115 LEU HD13 H 1 0.79 0.005 . 2 . . . . . . . . 4313 1 1201 . 1 1 115 115 LEU HD21 H 1 0.4 0.005 . 9 . . . . . . . . 4313 1 1202 . 1 1 115 115 LEU HD22 H 1 0.4 0.005 . 9 . . . . . . . . 4313 1 1203 . 1 1 115 115 LEU HD23 H 1 0.4 0.005 . 9 . . . . . . . . 4313 1 1204 . 1 1 115 115 LEU C C 13 174.5 0.2 . 1 . . . . . . . . 4313 1 1205 . 1 1 115 115 LEU CA C 13 53.5 0.2 . 1 . . . . . . . . 4313 1 1206 . 1 1 115 115 LEU CB C 13 43.2 0.2 . 9 . . . . . . . . 4313 1 1207 . 1 1 115 115 LEU CD1 C 13 12.7 0.2 . 2 . . . . . . . . 4313 1 1208 . 1 1 116 116 HIS H H 1 8.75 0.005 . 1 . . . . . . . . 4313 1 1209 . 1 1 116 116 HIS HA H 1 5.44 0.005 . 1 . . . . . . . . 4313 1 1210 . 1 1 116 116 HIS HB2 H 1 3.6 0.005 . 2 . . . . . . . . 4313 1 1211 . 1 1 116 116 HIS HB3 H 1 2.91 0.005 . 2 . . . . . . . . 4313 1 1212 . 1 1 116 116 HIS HD2 H 1 7.05 0.005 . 1 . . . . . . . . 4313 1 1213 . 1 1 116 116 HIS HE1 H 1 8.24 0.005 . 1 . . . . . . . . 4313 1 1214 . 1 1 116 116 HIS C C 13 172.6 0.2 . 1 . . . . . . . . 4313 1 1215 . 1 1 116 116 HIS CA C 13 52.1 0.2 . 1 . . . . . . . . 4313 1 1216 . 1 1 116 116 HIS CB C 13 29.6 0.2 . 1 . . . . . . . . 4313 1 1217 . 1 1 116 116 HIS CD2 C 13 114.6 0.2 . 1 . . . . . . . . 4313 1 1218 . 1 1 116 116 HIS CE1 C 13 135.2 0.2 . 1 . . . . . . . . 4313 1 1219 . 1 1 116 116 HIS N N 15 126 0.2 . 1 . . . . . . . . 4313 1 1220 . 1 1 117 117 ILE H H 1 8.37 0.005 . 1 . . . . . . . . 4313 1 1221 . 1 1 117 117 ILE HA H 1 4.25 0.005 . 1 . . . . . . . . 4313 1 1222 . 1 1 117 117 ILE HB H 1 1.63 0.005 . 1 . . . . . . . . 4313 1 1223 . 1 1 117 117 ILE HG12 H 1 1.2 0.005 . 2 . . . . . . . . 4313 1 1224 . 1 1 117 117 ILE HG21 H 1 0.79 0.005 . 1 . . . . . . . . 4313 1 1225 . 1 1 117 117 ILE HG22 H 1 0.79 0.005 . 1 . . . . . . . . 4313 1 1226 . 1 1 117 117 ILE HG23 H 1 0.79 0.005 . 1 . . . . . . . . 4313 1 1227 . 1 1 117 117 ILE HD11 H 1 0.27 0.005 . 1 . . . . . . . . 4313 1 1228 . 1 1 117 117 ILE HD12 H 1 0.27 0.005 . 1 . . . . . . . . 4313 1 1229 . 1 1 117 117 ILE HD13 H 1 0.27 0.005 . 1 . . . . . . . . 4313 1 1230 . 1 1 117 117 ILE C C 13 176.4 0.2 . 1 . . . . . . . . 4313 1 1231 . 1 1 117 117 ILE CA C 13 60.3 0.2 . 1 . . . . . . . . 4313 1 1232 . 1 1 117 117 ILE CB C 13 39.7 0.2 . 1 . . . . . . . . 4313 1 1233 . 1 1 117 117 ILE CG1 C 13 27 0.2 . 1 . . . . . . . . 4313 1 1234 . 1 1 117 117 ILE CG2 C 13 17.2 0.2 . 1 . . . . . . . . 4313 1 1235 . 1 1 117 117 ILE CD1 C 13 12.3 0.2 . 1 . . . . . . . . 4313 1 1236 . 1 1 117 117 ILE N N 15 127.9 0.2 . 1 . . . . . . . . 4313 1 1237 . 1 1 118 118 GLY H H 1 8.82 0.005 . 1 . . . . . . . . 4313 1 1238 . 1 1 118 118 GLY HA2 H 1 3.97 0.005 . 2 . . . . . . . . 4313 1 1239 . 1 1 118 118 GLY HA3 H 1 3.72 0.005 . 2 . . . . . . . . 4313 1 1240 . 1 1 118 118 GLY C C 13 174.2 0.2 . 1 . . . . . . . . 4313 1 1241 . 1 1 118 118 GLY CA C 13 47 0.2 . 1 . . . . . . . . 4313 1 1242 . 1 1 118 118 GLY N N 15 119.6 0.2 . 1 . . . . . . . . 4313 1 1243 . 1 1 119 119 ASP H H 1 8.9 0.005 . 1 . . . . . . . . 4313 1 1244 . 1 1 119 119 ASP HA H 1 5.21 0.005 . 1 . . . . . . . . 4313 1 1245 . 1 1 119 119 ASP HB2 H 1 3.11 0.005 . 2 . . . . . . . . 4313 1 1246 . 1 1 119 119 ASP HB3 H 1 2.65 0.005 . 2 . . . . . . . . 4313 1 1247 . 1 1 119 119 ASP C C 13 175.7 0.2 . 1 . . . . . . . . 4313 1 1248 . 1 1 119 119 ASP CA C 13 53.5 0.2 . 1 . . . . . . . . 4313 1 1249 . 1 1 119 119 ASP CB C 13 41.1 0.2 . 1 . . . . . . . . 4313 1 1250 . 1 1 119 119 ASP N N 15 126.2 0.2 . 1 . . . . . . . . 4313 1 1251 . 1 1 120 120 GLU H H 1 8.16 0.005 . 1 . . . . . . . . 4313 1 1252 . 1 1 120 120 GLU HA H 1 5.38 0.005 . 1 . . . . . . . . 4313 1 1253 . 1 1 120 120 GLU HB2 H 1 2.24 0.005 . 2 . . . . . . . . 4313 1 1254 . 1 1 120 120 GLU HB3 H 1 2.12 0.005 . 2 . . . . . . . . 4313 1 1255 . 1 1 120 120 GLU HG2 H 1 1.83 0.005 . 2 . . . . . . . . 4313 1 1256 . 1 1 120 120 GLU HG3 H 1 2.18 0.005 . 2 . . . . . . . . 4313 1 1257 . 1 1 120 120 GLU C C 13 174.8 0.2 . 1 . . . . . . . . 4313 1 1258 . 1 1 120 120 GLU CA C 13 55.2 0.2 . 1 . . . . . . . . 4313 1 1259 . 1 1 120 120 GLU CB C 13 37.5 0.2 . 9 . . . . . . . . 4313 1 1260 . 1 1 120 120 GLU CG C 13 36.2 0.2 . 1 . . . . . . . . 4313 1 1261 . 1 1 120 120 GLU N N 15 120.6 0.2 . 1 . . . . . . . . 4313 1 1262 . 1 1 121 121 VAL H H 1 8.98 0.005 . 1 . . . . . . . . 4313 1 1263 . 1 1 121 121 VAL HA H 1 4.9 0.005 . 1 . . . . . . . . 4313 1 1264 . 1 1 121 121 VAL HB H 1 1.44 0.005 . 1 . . . . . . . . 4313 1 1265 . 1 1 121 121 VAL HG21 H 1 0.41 0.005 . 1 . . . . . . . . 4313 1 1266 . 1 1 121 121 VAL HG22 H 1 0.41 0.005 . 1 . . . . . . . . 4313 1 1267 . 1 1 121 121 VAL HG23 H 1 0.41 0.005 . 1 . . . . . . . . 4313 1 1268 . 1 1 121 121 VAL HG11 H 1 0.12 0.005 . 1 . . . . . . . . 4313 1 1269 . 1 1 121 121 VAL HG12 H 1 0.12 0.005 . 1 . . . . . . . . 4313 1 1270 . 1 1 121 121 VAL HG13 H 1 0.12 0.005 . 1 . . . . . . . . 4313 1 1271 . 1 1 121 121 VAL C C 13 174.4 0.2 . 1 . . . . . . . . 4313 1 1272 . 1 1 121 121 VAL CA C 13 60.9 0.2 . 1 . . . . . . . . 4313 1 1273 . 1 1 121 121 VAL CB C 13 35.3 0.2 . 1 . . . . . . . . 4313 1 1274 . 1 1 121 121 VAL CG1 C 13 20.0 0.2 . 1 . . . . . . . . 4313 1 1275 . 1 1 121 121 VAL CG2 C 13 21.4 0.2 . 1 . . . . . . . . 4313 1 1276 . 1 1 121 121 VAL N N 15 119.4 0.2 . 1 . . . . . . . . 4313 1 1277 . 1 1 122 122 PHE H H 1 9.47 0.005 . 1 . . . . . . . . 4313 1 1278 . 1 1 122 122 PHE HA H 1 4.86 0.005 . 1 . . . . . . . . 4313 1 1279 . 1 1 122 122 PHE HB2 H 1 3.18 0.005 . 2 . . . . . . . . 4313 1 1280 . 1 1 122 122 PHE HB3 H 1 2.48 0.005 . 2 . . . . . . . . 4313 1 1281 . 1 1 122 122 PHE HD1 H 1 7.05 0.005 . 3 . . . . . . . . 4313 1 1282 . 1 1 122 122 PHE HE1 H 1 7.26 0.005 . 3 . . . . . . . . 4313 1 1283 . 1 1 122 122 PHE HZ H 1 7.20 0.005 . 1 . . . . . . . . 4313 1 1284 . 1 1 122 122 PHE C C 13 175.1 0.2 . 1 . . . . . . . . 4313 1 1285 . 1 1 122 122 PHE CA C 13 55.6 0.2 . 1 . . . . . . . . 4313 1 1286 . 1 1 122 122 PHE CB C 13 40 0.2 . 1 . . . . . . . . 4313 1 1287 . 1 1 122 122 PHE CD1 C 13 127.8 0.2 . 3 . . . . . . . . 4313 1 1288 . 1 1 122 122 PHE CE1 C 13 128.7 0.2 . 3 . . . . . . . . 4313 1 1289 . 1 1 122 122 PHE CZ C 13 129.2 0.2 . 1 . . . . . . . . 4313 1 1290 . 1 1 122 122 PHE N N 15 128 0.2 . 1 . . . . . . . . 4313 1 1291 . 1 1 123 123 GLN H H 1 9.73 0.005 . 1 . . . . . . . . 4313 1 1292 . 1 1 123 123 GLN HA H 1 5.17 0.005 . 1 . . . . . . . . 4313 1 1293 . 1 1 123 123 GLN HB2 H 1 2.48 0.005 . 2 . . . . . . . . 4313 1 1294 . 1 1 123 123 GLN HB3 H 1 1.93 0.005 . 2 . . . . . . . . 4313 1 1295 . 1 1 123 123 GLN HG2 H 1 2.44 0.005 . 2 . . . . . . . . 4313 1 1296 . 1 1 123 123 GLN HG3 H 1 1.93 0.005 . 2 . . . . . . . . 4313 1 1297 . 1 1 123 123 GLN HE21 H 1 7.61 0.005 . 2 . . . . . . . . 4313 1 1298 . 1 1 123 123 GLN HE22 H 1 6.33 0.005 . 2 . . . . . . . . 4313 1 1299 . 1 1 123 123 GLN C C 13 174.5 0.2 . 1 . . . . . . . . 4313 1 1300 . 1 1 123 123 GLN CA C 13 55.6 0.2 . 1 . . . . . . . . 4313 1 1301 . 1 1 123 123 GLN CB C 13 30 0.2 . 1 . . . . . . . . 4313 1 1302 . 1 1 123 123 GLN CG C 13 35.4 0.2 . 1 . . . . . . . . 4313 1 1303 . 1 1 123 123 GLN N N 15 122.2 0.2 . 1 . . . . . . . . 4313 1 1304 . 1 1 123 123 GLN NE2 N 15 112.8 0.2 . 1 . . . . . . . . 4313 1 1305 . 1 1 124 124 VAL H H 1 10.17 0.005 . 1 . . . . . . . . 4313 1 1306 . 1 1 124 124 VAL HA H 1 4.95 0.005 . 1 . . . . . . . . 4313 1 1307 . 1 1 124 124 VAL HB H 1 2.29 0.005 . 1 . . . . . . . . 4313 1 1308 . 1 1 124 124 VAL HG11 H 1 0.85 0.005 . 1 . . . . . . . . 4313 1 1309 . 1 1 124 124 VAL HG12 H 1 0.85 0.005 . 1 . . . . . . . . 4313 1 1310 . 1 1 124 124 VAL HG13 H 1 0.85 0.005 . 1 . . . . . . . . 4313 1 1311 . 1 1 124 124 VAL HG21 H 1 0.87 0.005 . 1 . . . . . . . . 4313 1 1312 . 1 1 124 124 VAL HG22 H 1 0.87 0.005 . 1 . . . . . . . . 4313 1 1313 . 1 1 124 124 VAL HG23 H 1 0.87 0.005 . 1 . . . . . . . . 4313 1 1314 . 1 1 124 124 VAL C C 13 174.5 0.2 . 1 . . . . . . . . 4313 1 1315 . 1 1 124 124 VAL CA C 13 60.3 0.2 . 1 . . . . . . . . 4313 1 1316 . 1 1 124 124 VAL CB C 13 33.3 0.2 . 1 . . . . . . . . 4313 1 1317 . 1 1 124 124 VAL CG1 C 13 22.0 0.2 . 1 . . . . . . . . 4313 1 1318 . 1 1 124 124 VAL CG2 C 13 21.4 0.2 . 1 . . . . . . . . 4313 1 1319 . 1 1 124 124 VAL N N 15 129.2 0.2 . 1 . . . . . . . . 4313 1 1320 . 1 1 125 125 LEU H H 1 9.57 0.005 . 1 . . . . . . . . 4313 1 1321 . 1 1 125 125 LEU HA H 1 4.88 0.005 . 1 . . . . . . . . 4313 1 1322 . 1 1 125 125 LEU HB2 H 1 1.95 0.005 . 2 . . . . . . . . 4313 1 1323 . 1 1 125 125 LEU HB3 H 1 1.26 0.005 . 2 . . . . . . . . 4313 1 1324 . 1 1 125 125 LEU HD11 H 1 0.78 0.005 . 2 . . . . . . . . 4313 1 1325 . 1 1 125 125 LEU HD12 H 1 0.78 0.005 . 2 . . . . . . . . 4313 1 1326 . 1 1 125 125 LEU HD13 H 1 0.78 0.005 . 2 . . . . . . . . 4313 1 1327 . 1 1 125 125 LEU HD21 H 1 1.34 0.005 . 2 . . . . . . . . 4313 1 1328 . 1 1 125 125 LEU HD22 H 1 1.34 0.005 . 2 . . . . . . . . 4313 1 1329 . 1 1 125 125 LEU HD23 H 1 1.34 0.005 . 2 . . . . . . . . 4313 1 1330 . 1 1 125 125 LEU C C 13 175.7 0.2 . 1 . . . . . . . . 4313 1 1331 . 1 1 125 125 LEU CA C 13 54.7 0.2 . 1 . . . . . . . . 4313 1 1332 . 1 1 125 125 LEU CB C 13 42.5 0.2 . 1 . . . . . . . . 4313 1 1333 . 1 1 125 125 LEU CD1 C 13 25.7 0.2 . 2 . . . . . . . . 4313 1 1334 . 1 1 125 125 LEU CD2 C 13 28.5 0.2 . 2 . . . . . . . . 4313 1 1335 . 1 1 125 125 LEU N N 15 132.4 0.2 . 1 . . . . . . . . 4313 1 1336 . 1 1 126 126 CYS H H 1 8.72 0.005 . 1 . . . . . . . . 4313 1 1337 . 1 1 126 126 CYS HA H 1 5.19 0.005 . 1 . . . . . . . . 4313 1 1338 . 1 1 126 126 CYS HB2 H 1 2.38 0.005 . 2 . . . . . . . . 4313 1 1339 . 1 1 126 126 CYS HB3 H 1 2.34 0.005 . 2 . . . . . . . . 4313 1 1340 . 1 1 126 126 CYS C C 13 173.2 0.2 . 1 . . . . . . . . 4313 1 1341 . 1 1 126 126 CYS CA C 13 58 0.2 . 1 . . . . . . . . 4313 1 1342 . 1 1 126 126 CYS CB C 13 42.4 0.2 . 9 . . . . . . . . 4313 1 1343 . 1 1 126 126 CYS N N 15 125.3 0.2 . 1 . . . . . . . . 4313 1 1344 . 1 1 127 127 GLU H H 1 9.18 0.005 . 1 . . . . . . . . 4313 1 1345 . 1 1 127 127 GLU HA H 1 4.87 0.005 . 1 . . . . . . . . 4313 1 1346 . 1 1 127 127 GLU HB2 H 1 2.2 0.005 . 2 . . . . . . . . 4313 1 1347 . 1 1 127 127 GLU HB3 H 1 1.8 0.005 . 2 . . . . . . . . 4313 1 1348 . 1 1 127 127 GLU HG2 H 1 2.1 0.005 . 2 . . . . . . . . 4313 1 1349 . 1 1 127 127 GLU HG3 H 1 1.99 0.005 . 2 . . . . . . . . 4313 1 1350 . 1 1 127 127 GLU C C 13 174.2 0.2 . 1 . . . . . . . . 4313 1 1351 . 1 1 127 127 GLU CA C 13 53.5 0.2 . 1 . . . . . . . . 4313 1 1352 . 1 1 127 127 GLU CB C 13 34.6 0.2 . 1 . . . . . . . . 4313 1 1353 . 1 1 127 127 GLU CG C 13 34 0.2 . 1 . . . . . . . . 4313 1 1354 . 1 1 127 127 GLU N N 15 120.9 0.2 . 1 . . . . . . . . 4313 1 1355 . 1 1 128 128 LYS H H 1 7.49 0.005 . 1 . . . . . . . . 4313 1 1356 . 1 1 128 128 LYS HA H 1 3.59 0.005 . 1 . . . . . . . . 4313 1 1357 . 1 1 128 128 LYS HB2 H 1 1.34 0.005 . 2 . . . . . . . . 4313 1 1358 . 1 1 128 128 LYS HG2 H 1 1.54 0.005 . 2 . . . . . . . . 4313 1 1359 . 1 1 128 128 LYS HG3 H 1 1.81 0.005 . 2 . . . . . . . . 4313 1 1360 . 1 1 128 128 LYS HE2 H 1 3.24 0.005 . 2 . . . . . . . . 4313 1 1361 . 1 1 128 128 LYS C C 13 177 0.2 . 1 . . . . . . . . 4313 1 1362 . 1 1 128 128 LYS CA C 13 58.4 0.2 . 1 . . . . . . . . 4313 1 1363 . 1 1 128 128 LYS CB C 13 33.4 0.2 . 1 . . . . . . . . 4313 1 1364 . 1 1 128 128 LYS CG C 13 29.9 0.2 . 9 . . . . . . . . 4313 1 1365 . 1 1 128 128 LYS CD C 13 23.5 0.2 . 1 . . . . . . . . 4313 1 1366 . 1 1 128 128 LYS CE C 13 42.5 0.2 . 1 . . . . . . . . 4313 1 1367 . 1 1 128 128 LYS N N 15 118.6 0.2 . 1 . . . . . . . . 4313 1 1368 . 1 1 129 129 ASN H H 1 8.94 0.005 . 1 . . . . . . . . 4313 1 1369 . 1 1 129 129 ASN HA H 1 4.58 0.005 . 1 . . . . . . . . 4313 1 1370 . 1 1 129 129 ASN HB2 H 1 3.63 0.005 . 2 . . . . . . . . 4313 1 1371 . 1 1 129 129 ASN HD21 H 1 7.89 0.005 . 2 . . . . . . . . 4313 1 1372 . 1 1 129 129 ASN HD22 H 1 7.11 0.005 . 2 . . . . . . . . 4313 1 1373 . 1 1 129 129 ASN C C 13 173.9 0.2 . 1 . . . . . . . . 4313 1 1374 . 1 1 129 129 ASN CA C 13 57.7 0.2 . 1 . . . . . . . . 4313 1 1375 . 1 1 129 129 ASN CB C 13 37 0.2 . 1 . . . . . . . . 4313 1 1376 . 1 1 129 129 ASN N N 15 118.9 0.2 . 1 . . . . . . . . 4313 1 1377 . 1 1 129 129 ASN ND2 N 15 111.7 0.2 . 1 . . . . . . . . 4313 1 1378 . 1 1 130 130 ASP H H 1 8.47 0.005 . 1 . . . . . . . . 4313 1 1379 . 1 1 130 130 ASP HA H 1 4.88 0.005 . 1 . . . . . . . . 4313 1 1380 . 1 1 130 130 ASP HB2 H 1 2.95 0.005 . 2 . . . . . . . . 4313 1 1381 . 1 1 130 130 ASP HB3 H 1 2.24 0.005 . 2 . . . . . . . . 4313 1 1382 . 1 1 130 130 ASP C C 13 173.5 0.2 . 1 . . . . . . . . 4313 1 1383 . 1 1 130 130 ASP CA C 13 54.9 0.2 . 1 . . . . . . . . 4313 1 1384 . 1 1 130 130 ASP CB C 13 41.8 0.2 . 1 . . . . . . . . 4313 1 1385 . 1 1 130 130 ASP N N 15 121.2 0.2 . 1 . . . . . . . . 4313 1 1386 . 1 1 131 131 LEU H H 1 8.75 0.005 . 1 . . . . . . . . 4313 1 1387 . 1 1 131 131 LEU HA H 1 4.89 0.005 . 1 . . . . . . . . 4313 1 1388 . 1 1 131 131 LEU HB2 H 1 1.13 0.005 . 1 . . . . . . . . 4313 1 1389 . 1 1 131 131 LEU HB3 H 1 0.17 0.005 . 1 . . . . . . . . 4313 1 1390 . 1 1 131 131 LEU HG H 1 1.05 0.005 . 1 . . . . . . . . 4313 1 1391 . 1 1 131 131 LEU HD11 H 1 0.36 0.005 . 1 . . . . . . . . 4313 1 1392 . 1 1 131 131 LEU HD12 H 1 0.36 0.005 . 1 . . . . . . . . 4313 1 1393 . 1 1 131 131 LEU HD13 H 1 0.36 0.005 . 1 . . . . . . . . 4313 1 1394 . 1 1 131 131 LEU HD21 H 1 0.13 0.005 . 1 . . . . . . . . 4313 1 1395 . 1 1 131 131 LEU HD22 H 1 0.13 0.005 . 1 . . . . . . . . 4313 1 1396 . 1 1 131 131 LEU HD23 H 1 0.13 0.005 . 1 . . . . . . . . 4313 1 1397 . 1 1 131 131 LEU C C 13 174 0.2 . 1 . . . . . . . . 4313 1 1398 . 1 1 131 131 LEU CA C 13 52.4 0.2 . 1 . . . . . . . . 4313 1 1399 . 1 1 131 131 LEU CB C 13 43.2 0.2 . 1 . . . . . . . . 4313 1 1400 . 1 1 131 131 LEU CG C 13 27 0.2 . 1 . . . . . . . . 4313 1 1401 . 1 1 131 131 LEU CD1 C 13 24.2 0.2 . 1 . . . . . . . . 4313 1 1402 . 1 1 131 131 LEU CD2 C 13 23.2 0.2 . 1 . . . . . . . . 4313 1 1403 . 1 1 131 131 LEU N N 15 123.6 0.2 . 1 . . . . . . . . 4313 1 1404 . 1 1 132 132 ILE H H 1 8.53 0.005 . 1 . . . . . . . . 4313 1 1405 . 1 1 132 132 ILE HA H 1 5.27 0.005 . 1 . . . . . . . . 4313 1 1406 . 1 1 132 132 ILE HB H 1 1.54 0.005 . 1 . . . . . . . . 4313 1 1407 . 1 1 132 132 ILE HG12 H 1 0.6 0.005 . 2 . . . . . . . . 4313 1 1408 . 1 1 132 132 ILE HG21 H 1 0.11 0.005 . 1 . . . . . . . . 4313 1 1409 . 1 1 132 132 ILE HG22 H 1 0.11 0.005 . 1 . . . . . . . . 4313 1 1410 . 1 1 132 132 ILE HG23 H 1 0.11 0.005 . 1 . . . . . . . . 4313 1 1411 . 1 1 132 132 ILE HD11 H 1 0.5 0.005 . 1 . . . . . . . . 4313 1 1412 . 1 1 132 132 ILE HD12 H 1 0.5 0.005 . 1 . . . . . . . . 4313 1 1413 . 1 1 132 132 ILE HD13 H 1 0.5 0.005 . 1 . . . . . . . . 4313 1 1414 . 1 1 132 132 ILE C C 13 173 0.2 . 1 . . . . . . . . 4313 1 1415 . 1 1 132 132 ILE CA C 13 57.7 0.2 . 1 . . . . . . . . 4313 1 1416 . 1 1 132 132 ILE CB C 13 29.2 0.2 . 1 . . . . . . . . 4313 1 1417 . 1 1 132 132 ILE CG1 C 13 29.2 0.2 . 1 . . . . . . . . 4313 1 1418 . 1 1 132 132 ILE CG2 C 13 15.1 0.2 . 1 . . . . . . . . 4313 1 1419 . 1 1 132 132 ILE CD1 C 13 14.4 0.2 . 1 . . . . . . . . 4313 1 1420 . 1 1 132 132 ILE N N 15 121.8 0.2 . 1 . . . . . . . . 4313 1 1421 . 1 1 133 133 SER H H 1 7.74 0.005 . 1 . . . . . . . . 4313 1 1422 . 1 1 133 133 SER HA H 1 5.13 0.005 . 1 . . . . . . . . 4313 1 1423 . 1 1 133 133 SER HB2 H 1 3.74 0.005 . 2 . . . . . . . . 4313 1 1424 . 1 1 133 133 SER HB3 H 1 3.33 0.005 . 2 . . . . . . . . 4313 1 1425 . 1 1 133 133 SER C C 13 176.5 0.2 . 1 . . . . . . . . 4313 1 1426 . 1 1 133 133 SER CA C 13 54.5 0.2 . 1 . . . . . . . . 4313 1 1427 . 1 1 133 133 SER CB C 13 63.3 0.2 . 1 . . . . . . . . 4313 1 1428 . 1 1 133 133 SER N N 15 117.7 0.2 . 1 . . . . . . . . 4313 1 1429 . 1 1 134 134 VAL C C 13 174.4 0.2 . 1 . . . . . . . . 4313 1 1430 . 1 1 134 134 VAL CA C 13 57.9 0.2 . 1 . . . . . . . . 4313 1 1431 . 1 1 134 134 VAL HA H 1 5.13 0.005 . 1 . . . . . . . . 4313 1 1432 . 1 1 134 134 VAL CB C 13 31.5 0.2 . 1 . . . . . . . . 4313 1 1433 . 1 1 134 134 VAL CG1 C 13 17.8 0.2 . 1 . . . . . . . . 4313 1 1434 . 1 1 134 134 VAL CG2 C 13 19.1 0.2 . 1 . . . . . . . . 4313 1 1435 . 1 1 134 134 VAL N N 15 114.2 0.2 . 1 . . . . . . . . 4313 1 1436 . 1 1 135 135 PRO C C 13 174.3 0.2 . 1 . . . . . . . . 4313 1 1437 . 1 1 135 135 PRO CA C 13 61.8 0.2 . 1 . . . . . . . . 4313 1 1438 . 1 1 135 135 PRO CB C 13 43 0.2 . 1 . . . . . . . . 4313 1 1439 . 1 1 135 135 PRO N N 15 119.4 0.2 . 1 . . . . . . . . 4313 1 1440 . 1 1 136 136 ALA C C 13 173.8 0.2 . 1 . . . . . . . . 4313 1 1441 . 1 1 136 136 ALA CA C 13 51.4 0.2 . 1 . . . . . . . . 4313 1 1442 . 1 1 136 136 ALA CB C 13 19.2 0.2 . 1 . . . . . . . . 4313 1 1443 . 1 1 136 136 ALA N N 15 126.2 0.2 . 1 . . . . . . . . 4313 1 1444 . 1 1 137 137 HIS C C 13 175 0.2 . 1 . . . . . . . . 4313 1 1445 . 1 1 137 137 HIS CA C 13 53.2 0.2 . 1 . . . . . . . . 4313 1 1446 . 1 1 137 137 HIS HE1 H 1 8.68 0.005 . 9 . . . . . . . . 4313 1 1447 . 1 1 137 137 HIS CE1 C 13 134.2 0.2 . 9 . . . . . . . . 4313 1 1448 . 1 1 137 137 HIS N N 15 121.8 0.2 . 1 . . . . . . . . 4313 1 1449 . 1 1 138 138 THR C C 13 175 0.2 . 1 . . . . . . . . 4313 1 1450 . 1 1 138 138 THR CA C 13 62.2 0.2 . 1 . . . . . . . . 4313 1 1451 . 1 1 138 138 THR CB C 13 69.1 0.2 . 1 . . . . . . . . 4313 1 1452 . 1 1 138 138 THR CG2 C 13 19.4 0.2 . 1 . . . . . . . . 4313 1 1453 . 1 1 138 138 THR N N 15 111.2 0.2 . 1 . . . . . . . . 4313 1 1454 . 1 1 139 139 PRO HA H 1 3.89 0.005 . 9 . . . . . . . . 4313 1 1455 . 1 1 139 139 PRO HB2 H 1 1.17 0.005 . 9 . . . . . . . . 4313 1 1456 . 1 1 139 139 PRO HB3 H 1 0.70 0.005 . 9 . . . . . . . . 4313 1 1457 . 1 1 139 139 PRO HG2 H 1 2.15 0.005 . 9 . . . . . . . . 4313 1 1458 . 1 1 139 139 PRO HG3 H 1 2.81 0.005 . 9 . . . . . . . . 4313 1 1459 . 1 1 139 139 PRO CA C 13 61.0 0.2 . 9 . . . . . . . . 4313 1 1460 . 1 1 139 139 PRO CB C 13 25.9 0.2 . 9 . . . . . . . . 4313 1 1461 . 1 1 139 139 PRO CG C 13 43.0 0.2 . 9 . . . . . . . . 4313 1 1462 . 1 1 141 141 TRP HD1 H 1 6.95 0.005 . 4 . . . . . . . . 4313 1 1463 . 1 1 141 141 TRP HE1 H 1 10.65 0.005 . 1 . . . . . . . . 4313 1 1464 . 1 1 141 141 TRP HZ2 H 1 6.78 0.005 . 4 . . . . . . . . 4313 1 1465 . 1 1 141 141 TRP HZ3 H 1 6.98 0.005 . 9 . . . . . . . . 4313 1 1466 . 1 1 141 141 TRP HH2 H 1 6.28 0.005 . 1 . . . . . . . . 4313 1 1467 . 1 1 141 141 TRP CZ2 C 13 111.0 0.2 . 4 . . . . . . . . 4313 1 1468 . 1 1 141 141 TRP CH2 C 13 121.4 0.2 . 4 . . . . . . . . 4313 1 1469 . 1 1 141 141 TRP NE1 N 15 133.5 0.2 . 1 . . . . . . . . 4313 1 1470 . 1 1 144 144 MET HA H 1 4.32 0.005 . 9 . . . . . . . . 4313 1 1471 . 1 1 144 144 MET HB2 H 1 2.46 0.005 . 2 . . . . . . . . 4313 1 1472 . 1 1 144 144 MET HB3 H 1 2.26 0.005 . 2 . . . . . . . . 4313 1 1473 . 1 1 144 144 MET C C 13 176.4 0.2 . 1 . . . . . . . . 4313 1 1474 . 1 1 144 144 MET CA C 13 54.5 0.2 . 9 . . . . . . . . 4313 1 1475 . 1 1 144 144 MET CB C 13 34 0.2 . 1 . . . . . . . . 4313 1 1476 . 1 1 145 145 GLY H H 1 8.63 0.005 . 1 . . . . . . . . 4313 1 1477 . 1 1 145 145 GLY HA2 H 1 4.22 0.005 . 2 . . . . . . . . 4313 1 1478 . 1 1 145 145 GLY HA3 H 1 3.62 0.005 . 2 . . . . . . . . 4313 1 1479 . 1 1 145 145 GLY C C 13 172 0.2 . 1 . . . . . . . . 4313 1 1480 . 1 1 145 145 GLY CA C 13 44.4 0.2 . 1 . . . . . . . . 4313 1 1481 . 1 1 145 145 GLY N N 15 112 0.2 . 1 . . . . . . . . 4313 1 1482 . 1 1 146 146 SER H H 1 9.24 0.005 . 1 . . . . . . . . 4313 1 1483 . 1 1 146 146 SER HA H 1 4.2 0.005 . 1 . . . . . . . . 4313 1 1484 . 1 1 146 146 SER HB2 H 1 3.97 0.005 . 2 . . . . . . . . 4313 1 1485 . 1 1 146 146 SER HB3 H 1 3.91 0.005 . 2 . . . . . . . . 4313 1 1486 . 1 1 146 146 SER C C 13 175.4 0.2 . 1 . . . . . . . . 4313 1 1487 . 1 1 146 146 SER CA C 13 60.1 0.2 . 1 . . . . . . . . 4313 1 1488 . 1 1 146 146 SER CB C 13 63.5 0.2 . 1 . . . . . . . . 4313 1 1489 . 1 1 146 146 SER N N 15 113.2 0.2 . 1 . . . . . . . . 4313 1 1490 . 1 1 147 147 GLU H H 1 8.36 0.005 . 1 . . . . . . . . 4313 1 1491 . 1 1 147 147 GLU HA H 1 4.78 0.005 . 1 . . . . . . . . 4313 1 1492 . 1 1 147 147 GLU HB2 H 1 2.22 0.005 . 2 . . . . . . . . 4313 1 1493 . 1 1 147 147 GLU HB3 H 1 2.14 0.005 . 2 . . . . . . . . 4313 1 1494 . 1 1 147 147 GLU HG2 H 1 1.94 0.005 . 2 . . . . . . . . 4313 1 1495 . 1 1 147 147 GLU HG3 H 1 1.81 0.005 . 2 . . . . . . . . 4313 1 1496 . 1 1 147 147 GLU C C 13 178.3 0.2 . 1 . . . . . . . . 4313 1 1497 . 1 1 147 147 GLU CA C 13 52.8 0.2 . 1 . . . . . . . . 4313 1 1498 . 1 1 147 147 GLU N N 15 122.2 0.2 . 1 . . . . . . . . 4313 1 1499 . 1 1 148 148 PRO HA H 1 4.29 0.005 . 1 . . . . . . . . 4313 1 1500 . 1 1 148 148 PRO HB2 H 1 2.14 0.005 . 2 . . . . . . . . 4313 1 1501 . 1 1 148 148 PRO HB3 H 1 1.87 0.005 . 2 . . . . . . . . 4313 1 1502 . 1 1 148 148 PRO HG2 H 1 2.24 0.005 . 9 . . . . . . . . 4313 1 1503 . 1 1 148 148 PRO HD2 H 1 3.42 0.005 . 2 . . . . . . . . 4313 1 1504 . 1 1 148 148 PRO HD3 H 1 3.34 0.005 . 2 . . . . . . . . 4313 1 1505 . 1 1 148 148 PRO C C 13 175 0.2 . 1 . . . . . . . . 4313 1 1506 . 1 1 148 148 PRO CA C 13 63.1 0.2 . 1 . . . . . . . . 4313 1 1507 . 1 1 148 148 PRO CB C 13 33 0.2 . 1 . . . . . . . . 4313 1 1508 . 1 1 148 148 PRO CD C 13 51 0.2 . 1 . . . . . . . . 4313 1 1509 . 1 1 149 149 ASN H H 1 8.53 0.005 . 1 . . . . . . . . 4313 1 1510 . 1 1 149 149 ASN HA H 1 5.25 0.005 . 1 . . . . . . . . 4313 1 1511 . 1 1 149 149 ASN HB2 H 1 2.85 0.005 . 2 . . . . . . . . 4313 1 1512 . 1 1 149 149 ASN HD21 H 1 7.55 0.005 . 2 . . . . . . . . 4313 1 1513 . 1 1 149 149 ASN HD22 H 1 6.81 0.005 . 2 . . . . . . . . 4313 1 1514 . 1 1 149 149 ASN C C 13 174.4 0.2 . 1 . . . . . . . . 4313 1 1515 . 1 1 149 149 ASN CA C 13 53.3 0.2 . 1 . . . . . . . . 4313 1 1516 . 1 1 149 149 ASN CB C 13 40 0.2 . 1 . . . . . . . . 4313 1 1517 . 1 1 149 149 ASN N N 15 116.9 0.2 . 1 . . . . . . . . 4313 1 1518 . 1 1 149 149 ASN ND2 N 15 112.4 0.2 . 1 . . . . . . . . 4313 1 1519 . 1 1 150 150 PHE H H 1 8.23 0.005 . 1 . . . . . . . . 4313 1 1520 . 1 1 150 150 PHE HA H 1 5.29 0.005 . 1 . . . . . . . . 4313 1 1521 . 1 1 150 150 PHE HB2 H 1 3.65 0.005 . 2 . . . . . . . . 4313 1 1522 . 1 1 150 150 PHE HB3 H 1 3.57 0.005 . 2 . . . . . . . . 4313 1 1523 . 1 1 150 150 PHE HD1 H 1 7.19 0.005 . 3 . . . . . . . . 4313 1 1524 . 1 1 150 150 PHE HE1 H 1 7.57 0.005 . 3 . . . . . . . . 4313 1 1525 . 1 1 150 150 PHE C C 13 173.6 0.2 . 1 . . . . . . . . 4313 1 1526 . 1 1 150 150 PHE CA C 13 56.6 0.2 . 1 . . . . . . . . 4313 1 1527 . 1 1 150 150 PHE CB C 13 41.8 0.2 . 1 . . . . . . . . 4313 1 1528 . 1 1 150 150 PHE CD1 C 13 129.8 0.2 . 3 . . . . . . . . 4313 1 1529 . 1 1 150 150 PHE N N 15 117.9 0.2 . 1 . . . . . . . . 4313 1 1530 . 1 1 151 151 THR H H 1 8.33 0.005 . 1 . . . . . . . . 4313 1 1531 . 1 1 151 151 THR HA H 1 5 0.005 . 1 . . . . . . . . 4313 1 1532 . 1 1 151 151 THR HB H 1 3.81 0.005 . 1 . . . . . . . . 4313 1 1533 . 1 1 151 151 THR HG21 H 1 1.04 0.005 . 1 . . . . . . . . 4313 1 1534 . 1 1 151 151 THR HG22 H 1 1.04 0.005 . 1 . . . . . . . . 4313 1 1535 . 1 1 151 151 THR HG23 H 1 1.04 0.005 . 1 . . . . . . . . 4313 1 1536 . 1 1 151 151 THR C C 13 172.9 0.2 . 1 . . . . . . . . 4313 1 1537 . 1 1 151 151 THR CA C 13 62 0.2 . 1 . . . . . . . . 4313 1 1538 . 1 1 151 151 THR CB C 13 72.1 0.2 . 1 . . . . . . . . 4313 1 1539 . 1 1 151 151 THR CG2 C 13 21.4 0.2 . 1 . . . . . . . . 4313 1 1540 . 1 1 151 151 THR N N 15 117.5 0.2 . 1 . . . . . . . . 4313 1 1541 . 1 1 152 152 ALA H H 1 9.76 0.005 . 1 . . . . . . . . 4313 1 1542 . 1 1 152 152 ALA HA H 1 5.54 0.005 . 1 . . . . . . . . 4313 1 1543 . 1 1 152 152 ALA HB1 H 1 0.58 0.005 . 1 . . . . . . . . 4313 1 1544 . 1 1 152 152 ALA HB2 H 1 0.58 0.005 . 1 . . . . . . . . 4313 1 1545 . 1 1 152 152 ALA HB3 H 1 0.58 0.005 . 1 . . . . . . . . 4313 1 1546 . 1 1 152 152 ALA C C 13 175.6 0.2 . 1 . . . . . . . . 4313 1 1547 . 1 1 152 152 ALA CA C 13 49.3 0.2 . 1 . . . . . . . . 4313 1 1548 . 1 1 152 152 ALA CB C 13 21 0.2 . 1 . . . . . . . . 4313 1 1549 . 1 1 152 152 ALA N N 15 129 0.2 . 1 . . . . . . . . 4313 1 1550 . 1 1 153 153 ILE H H 1 9.24 0.005 . 1 . . . . . . . . 4313 1 1551 . 1 1 153 153 ILE HA H 1 4.9 0.005 . 1 . . . . . . . . 4313 1 1552 . 1 1 153 153 ILE HB H 1 1.75 0.005 . 1 . . . . . . . . 4313 1 1553 . 1 1 153 153 ILE HG12 H 1 0.6 0.005 . 2 . . . . . . . . 4313 1 1554 . 1 1 153 153 ILE HG21 H 1 0.91 0.005 . 1 . . . . . . . . 4313 1 1555 . 1 1 153 153 ILE HG22 H 1 0.91 0.005 . 1 . . . . . . . . 4313 1 1556 . 1 1 153 153 ILE HG23 H 1 0.91 0.005 . 1 . . . . . . . . 4313 1 1557 . 1 1 153 153 ILE HD11 H 1 0.79 0.005 . 1 . . . . . . . . 4313 1 1558 . 1 1 153 153 ILE HD12 H 1 0.79 0.005 . 1 . . . . . . . . 4313 1 1559 . 1 1 153 153 ILE HD13 H 1 0.79 0.005 . 1 . . . . . . . . 4313 1 1560 . 1 1 153 153 ILE C C 13 175.3 0.2 . 1 . . . . . . . . 4313 1 1561 . 1 1 153 153 ILE CA C 13 60.8 0.2 . 1 . . . . . . . . 4313 1 1562 . 1 1 153 153 ILE CB C 13 39.7 0.2 . 1 . . . . . . . . 4313 1 1563 . 1 1 153 153 ILE CG2 C 13 16.4 0.2 . 1 . . . . . . . . 4313 1 1564 . 1 1 153 153 ILE CD1 C 13 14 0.2 . 1 . . . . . . . . 4313 1 1565 . 1 1 153 153 ILE N N 15 120.3 0.2 . 1 . . . . . . . . 4313 1 1566 . 1 1 154 154 ARG H H 1 9.27 0.005 . 1 . . . . . . . . 4313 1 1567 . 1 1 154 154 ARG HA H 1 4.85 0.005 . 1 . . . . . . . . 4313 1 1568 . 1 1 154 154 ARG HB2 H 1 1.99 0.005 . 2 . . . . . . . . 4313 1 1569 . 1 1 154 154 ARG HB3 H 1 1.59 0.005 . 2 . . . . . . . . 4313 1 1570 . 1 1 154 154 ARG C C 13 174.4 0.2 . 1 . . . . . . . . 4313 1 1571 . 1 1 154 154 ARG CA C 13 54.5 0.2 . 1 . . . . . . . . 4313 1 1572 . 1 1 154 154 ARG CB C 13 34.6 0.2 . 9 . . . . . . . . 4313 1 1573 . 1 1 154 154 ARG N N 15 129 0.2 . 1 . . . . . . . . 4313 1 1574 . 1 1 155 155 ILE H H 1 6.81 0.005 . 1 . . . . . . . . 4313 1 1575 . 1 1 155 155 ILE HA H 1 5.08 0.005 . 1 . . . . . . . . 4313 1 1576 . 1 1 155 155 ILE HB H 1 1.17 0.005 . 1 . . . . . . . . 4313 1 1577 . 1 1 155 155 ILE HG21 H 1 0.81 0.005 . 1 . . . . . . . . 4313 1 1578 . 1 1 155 155 ILE HG22 H 1 0.81 0.005 . 1 . . . . . . . . 4313 1 1579 . 1 1 155 155 ILE HG23 H 1 0.81 0.005 . 1 . . . . . . . . 4313 1 1580 . 1 1 155 155 ILE HG12 H 1 1.50 0.005 . 2 . . . . . . . . 4313 1 1581 . 1 1 155 155 ILE HD11 H 1 0.74 0.005 . 1 . . . . . . . . 4313 1 1582 . 1 1 155 155 ILE HD12 H 1 0.74 0.005 . 1 . . . . . . . . 4313 1 1583 . 1 1 155 155 ILE HD13 H 1 0.74 0.005 . 1 . . . . . . . . 4313 1 1584 . 1 1 155 155 ILE C C 13 174.8 0.2 . 1 . . . . . . . . 4313 1 1585 . 1 1 155 155 ILE CA C 13 61 0.2 . 1 . . . . . . . . 4313 1 1586 . 1 1 155 155 ILE CB C 13 39.8 0.2 . 1 . . . . . . . . 4313 1 1587 . 1 1 155 155 ILE CG2 C 13 19.3 0.2 . 1 . . . . . . . . 4313 1 1588 . 1 1 155 155 ILE CD1 C 13 15.1 0.2 . 1 . . . . . . . . 4313 1 1589 . 1 1 155 155 ILE N N 15 123.9 0.2 . 1 . . . . . . . . 4313 1 1590 . 1 1 156 156 PHE H H 1 9.12 0.005 . 1 . . . . . . . . 4313 1 1591 . 1 1 156 156 PHE HA H 1 5.31 0.005 . 1 . . . . . . . . 4313 1 1592 . 1 1 156 156 PHE HB2 H 1 3.31 0.005 . 2 . . . . . . . . 4313 1 1593 . 1 1 156 156 PHE HB3 H 1 2.97 0.005 . 2 . . . . . . . . 4313 1 1594 . 1 1 156 156 PHE HD1 H 1 6.69 0.005 . 3 . . . . . . . . 4313 1 1595 . 1 1 156 156 PHE HE1 H 1 7.00 0.005 . 3 . . . . . . . . 4313 1 1596 . 1 1 156 156 PHE HZ H 1 7.27 0.005 . 9 . . . . . . . . 4313 1 1597 . 1 1 156 156 PHE C C 13 171.7 0.2 . 1 . . . . . . . . 4313 1 1598 . 1 1 156 156 PHE CA C 13 55.8 0.2 . 1 . . . . . . . . 4313 1 1599 . 1 1 156 156 PHE CB C 13 36 0.2 . 1 . . . . . . . . 4313 1 1600 . 1 1 156 156 PHE CD1 C 13 130.2 0.2 . 3 . . . . . . . . 4313 1 1601 . 1 1 156 156 PHE CE1 C 13 128.4 0.2 . 3 . . . . . . . . 4313 1 1602 . 1 1 156 156 PHE N N 15 125.2 0.2 . 1 . . . . . . . . 4313 1 1603 . 1 1 157 157 ASP H H 1 8.99 0.005 . 1 . . . . . . . . 4313 1 1604 . 1 1 157 157 ASP HA H 1 5.18 0.005 . 1 . . . . . . . . 4313 1 1605 . 1 1 157 157 ASP HB2 H 1 2.98 0.005 . 2 . . . . . . . . 4313 1 1606 . 1 1 157 157 ASP HB3 H 1 2.67 0.005 . 2 . . . . . . . . 4313 1 1607 . 1 1 157 157 ASP C C 13 175.6 0.2 . 1 . . . . . . . . 4313 1 1608 . 1 1 157 157 ASP CA C 13 56.3 0.2 . 1 . . . . . . . . 4313 1 1609 . 1 1 157 157 ASP CB C 13 42.5 0.2 . 1 . . . . . . . . 4313 1 1610 . 1 1 157 157 ASP N N 15 118.8 0.2 . 1 . . . . . . . . 4313 1 1611 . 1 1 158 158 ASN H H 1 9.96 0.005 . 1 . . . . . . . . 4313 1 1612 . 1 1 158 158 ASN HA H 1 5.25 0.005 . 1 . . . . . . . . 4313 1 1613 . 1 1 158 158 ASN HB2 H 1 2.89 0.005 . 2 . . . . . . . . 4313 1 1614 . 1 1 158 158 ASN HB3 H 1 2.79 0.005 . 2 . . . . . . . . 4313 1 1615 . 1 1 158 158 ASN HD21 H 1 7.07 0.005 . 2 . . . . . . . . 4313 1 1616 . 1 1 158 158 ASN HD22 H 1 8.27 0.005 . 2 . . . . . . . . 4313 1 1617 . 1 1 158 158 ASN CA C 13 51.2 0.2 . 1 . . . . . . . . 4313 1 1618 . 1 1 158 158 ASN CB C 13 41.1 0.2 . 1 . . . . . . . . 4313 1 1619 . 1 1 158 158 ASN N N 15 120.7 0.2 . 1 . . . . . . . . 4313 1 1620 . 1 1 158 158 ASN ND2 N 15 116.3 0.2 . 1 . . . . . . . . 4313 1 1621 . 1 1 159 159 PRO HA H 1 3.77 0.005 . 1 . . . . . . . . 4313 1 1622 . 1 1 159 159 PRO HB2 H 1 1.63 0.005 . 2 . . . . . . . . 4313 1 1623 . 1 1 159 159 PRO HB3 H 1 1.4 0.005 . 2 . . . . . . . . 4313 1 1624 . 1 1 159 159 PRO HG2 H 1 2.78 0.005 . 2 . . . . . . . . 4313 1 1625 . 1 1 159 159 PRO HG3 H 1 2.88 0.005 . 2 . . . . . . . . 4313 1 1626 . 1 1 159 159 PRO HD2 H 1 3.75 0.005 . 2 . . . . . . . . 4313 1 1627 . 1 1 159 159 PRO HD3 H 1 3.81 0.005 . 2 . . . . . . . . 4313 1 1628 . 1 1 159 159 PRO C C 13 178.2 0.2 . 1 . . . . . . . . 4313 1 1629 . 1 1 159 159 PRO CA C 13 65 0.2 . 1 . . . . . . . . 4313 1 1630 . 1 1 159 159 PRO CB C 13 32 0.2 . 1 . . . . . . . . 4313 1 1631 . 1 1 159 159 PRO CD C 13 50 0.2 . 1 . . . . . . . . 4313 1 1632 . 1 1 160 160 GLU H H 1 8.68 0.005 . 1 . . . . . . . . 4313 1 1633 . 1 1 160 160 GLU HA H 1 3.96 0.005 . 1 . . . . . . . . 4313 1 1634 . 1 1 160 160 GLU HB2 H 1 2.3 0.005 . 2 . . . . . . . . 4313 1 1635 . 1 1 160 160 GLU HB3 H 1 1.91 0.005 . 2 . . . . . . . . 4313 1 1636 . 1 1 160 160 GLU HG2 H 1 2.86 0.005 . 2 . . . . . . . . 4313 1 1637 . 1 1 160 160 GLU HG3 H 1 2.77 0.005 . 2 . . . . . . . . 4313 1 1638 . 1 1 160 160 GLU C C 13 178.9 0.2 . 1 . . . . . . . . 4313 1 1639 . 1 1 160 160 GLU CA C 13 58.7 0.2 . 1 . . . . . . . . 4313 1 1640 . 1 1 160 160 GLU CB C 13 28.8 0.2 . 1 . . . . . . . . 4313 1 1641 . 1 1 160 160 GLU N N 15 117.8 0.2 . 1 . . . . . . . . 4313 1 1642 . 1 1 161 161 GLY H H 1 8.14 0.005 . 1 . . . . . . . . 4313 1 1643 . 1 1 161 161 GLY HA2 H 1 4.13 0.005 . 2 . . . . . . . . 4313 1 1644 . 1 1 161 161 GLY HA3 H 1 3.78 0.005 . 2 . . . . . . . . 4313 1 1645 . 1 1 161 161 GLY C C 13 174.1 0.2 . 1 . . . . . . . . 4313 1 1646 . 1 1 161 161 GLY CA C 13 45.3 0.2 . 1 . . . . . . . . 4313 1 1647 . 1 1 161 161 GLY N N 15 103.2 0.2 . 1 . . . . . . . . 4313 1 1648 . 1 1 162 162 TRP C C 13 174.7 0.2 . 1 . . . . . . . . 4313 1 1649 . 1 1 162 162 TRP CA C 13 54.6 0.2 . 1 . . . . . . . . 4313 1 1650 . 1 1 162 162 TRP CB C 13 30.6 0.2 . 1 . . . . . . . . 4313 1 1651 . 1 1 162 162 TRP CG C 13 111.6 0.2 . 1 . . . . . . . . 4313 1 1652 . 1 1 162 162 TRP CZ2 C 13 113.3 0.2 . 1 . . . . . . . . 4313 1 1653 . 1 1 162 162 TRP CH2 C 13 124.2 0.2 . 1 . . . . . . . . 4313 1 1654 . 1 1 162 162 TRP CD1 C 13 125.9 0.2 . 1 . . . . . . . . 4313 1 1655 . 1 1 162 162 TRP CE2 C 13 138 0.2 . 1 . . . . . . . . 4313 1 1656 . 1 1 162 162 TRP N N 15 117.9 0.2 . 1 . . . . . . . . 4313 1 1657 . 1 1 162 162 TRP H H 1 7.39 0.005 . 9 . . . . . . . . 4313 1 1658 . 1 1 163 163 ILE C C 13 176.4 0.2 . 1 . . . . . . . . 4313 1 1659 . 1 1 163 163 ILE CA C 13 53.2 0.2 . 1 . . . . . . . . 4313 1 1660 . 1 1 163 163 ILE N N 15 130.5 0.2 . 1 . . . . . . . . 4313 1 1661 . 1 1 164 164 ALA C C 13 175.7 0.2 . 1 . . . . . . . . 4313 1 1662 . 1 1 164 164 ALA CA C 13 53.3 0.2 . 1 . . . . . . . . 4313 1 1663 . 1 1 164 164 ALA CB C 13 17.8 0.2 . 1 . . . . . . . . 4313 1 1664 . 1 1 164 164 ALA N N 15 125.9 0.2 . 1 . . . . . . . . 4313 1 1665 . 1 1 166 166 PHE HA H 1 4.78 0.005 . 9 . . . . . . . . 4313 1 1666 . 1 1 166 166 PHE HB2 H 1 3.34 0.005 . 9 . . . . . . . . 4313 1 1667 . 1 1 167 167 THR HA H 1 4.27 0.005 . 1 . . . . . . . . 4313 1 1668 . 1 1 167 167 THR HB H 1 3.95 0.005 . 1 . . . . . . . . 4313 1 1669 . 1 1 167 167 THR HG21 H 1 1.3 0.005 . 1 . . . . . . . . 4313 1 1670 . 1 1 167 167 THR HG22 H 1 1.3 0.005 . 1 . . . . . . . . 4313 1 1671 . 1 1 167 167 THR HG23 H 1 1.3 0.005 . 1 . . . . . . . . 4313 1 1672 . 1 1 167 167 THR C C 13 177.3 0.2 . 1 . . . . . . . . 4313 1 1673 . 1 1 167 167 THR CA C 13 63.3 0.2 . 1 . . . . . . . . 4313 1 1674 . 1 1 167 167 THR CB C 13 69.6 0.2 . 1 . . . . . . . . 4313 1 1675 . 1 1 167 167 THR CG2 C 13 22.1 0.2 . 1 . . . . . . . . 4313 1 1676 . 1 1 168 168 GLY H H 1 8.52 0.005 . 1 . . . . . . . . 4313 1 1677 . 1 1 168 168 GLY HA2 H 1 4.37 0.005 . 2 . . . . . . . . 4313 1 1678 . 1 1 168 168 GLY HA3 H 1 3.67 0.005 . 2 . . . . . . . . 4313 1 1679 . 1 1 168 168 GLY C C 13 173 0.2 . 1 . . . . . . . . 4313 1 1680 . 1 1 168 168 GLY CA C 13 44.9 0.2 . 1 . . . . . . . . 4313 1 1681 . 1 1 168 168 GLY N N 15 109.3 0.2 . 1 . . . . . . . . 4313 1 1682 . 1 1 169 169 ASP H H 1 8 0.005 . 1 . . . . . . . . 4313 1 1683 . 1 1 169 169 ASP HA H 1 4.71 0.005 . 1 . . . . . . . . 4313 1 1684 . 1 1 169 169 ASP HB2 H 1 3.04 0.005 . 2 . . . . . . . . 4313 1 1685 . 1 1 169 169 ASP HB3 H 1 2.46 0.005 . 2 . . . . . . . . 4313 1 1686 . 1 1 169 169 ASP C C 13 177.3 0.2 . 1 . . . . . . . . 4313 1 1687 . 1 1 169 169 ASP CA C 13 53.5 0.2 . 1 . . . . . . . . 4313 1 1688 . 1 1 169 169 ASP CB C 13 42.5 0.2 . 1 . . . . . . . . 4313 1 1689 . 1 1 169 169 ASP N N 15 122.2 0.2 . 1 . . . . . . . . 4313 1 1690 . 1 1 170 170 ASP H H 1 8.77 0.005 . 1 . . . . . . . . 4313 1 1691 . 1 1 170 170 ASP HA H 1 4.61 0.005 . 1 . . . . . . . . 4313 1 1692 . 1 1 170 170 ASP HB2 H 1 2.67 0.005 . 2 . . . . . . . . 4313 1 1693 . 1 1 170 170 ASP C C 13 176 0.2 . 1 . . . . . . . . 4313 1 1694 . 1 1 170 170 ASP CA C 13 54.5 0.2 . 1 . . . . . . . . 4313 1 1695 . 1 1 170 170 ASP CB C 13 40.4 0.2 . 1 . . . . . . . . 4313 1 1696 . 1 1 170 170 ASP N N 15 128.9 0.2 . 1 . . . . . . . . 4313 1 1697 . 1 1 171 171 ILE H H 1 7.89 0.005 . 1 . . . . . . . . 4313 1 1698 . 1 1 171 171 ILE HA H 1 3.86 0.005 . 1 . . . . . . . . 4313 1 1699 . 1 1 171 171 ILE HB H 1 1.93 0.005 . 1 . . . . . . . . 4313 1 1700 . 1 1 171 171 ILE HG12 H 1 1.58 0.005 . 2 . . . . . . . . 4313 1 1701 . 1 1 171 171 ILE HG13 H 1 0.85 0.005 . 9 . . . . . . . . 4313 1 1702 . 1 1 171 171 ILE HG21 H 1 0.56 0.005 . 1 . . . . . . . . 4313 1 1703 . 1 1 171 171 ILE HG22 H 1 0.56 0.005 . 1 . . . . . . . . 4313 1 1704 . 1 1 171 171 ILE HG23 H 1 0.56 0.005 . 1 . . . . . . . . 4313 1 1705 . 1 1 171 171 ILE HD11 H 1 0.39 0.005 . 1 . . . . . . . . 4313 1 1706 . 1 1 171 171 ILE HD12 H 1 0.39 0.005 . 1 . . . . . . . . 4313 1 1707 . 1 1 171 171 ILE HD13 H 1 0.39 0.005 . 1 . . . . . . . . 4313 1 1708 . 1 1 171 171 ILE C C 13 174.1 0.2 . 1 . . . . . . . . 4313 1 1709 . 1 1 171 171 ILE CA C 13 63.6 0.2 . 1 . . . . . . . . 4313 1 1710 . 1 1 171 171 ILE CB C 13 37.6 0.2 . 1 . . . . . . . . 4313 1 1711 . 1 1 171 171 ILE CG1 C 13 28.9 0.2 . 1 . . . . . . . . 4313 1 1712 . 1 1 171 171 ILE CG2 C 13 15.1 0.2 . 1 . . . . . . . . 4313 1 1713 . 1 1 171 171 ILE CD1 C 13 12.9 0.2 . 1 . . . . . . . . 4313 1 1714 . 1 1 171 171 ILE N N 15 121.5 0.2 . 1 . . . . . . . . 4313 1 1715 . 1 1 172 172 ALA H H 1 7.14 0.005 . 1 . . . . . . . . 4313 1 1716 . 1 1 172 172 ALA HA H 1 2.98 0.005 . 1 . . . . . . . . 4313 1 1717 . 1 1 172 172 ALA HB1 H 1 -0.1 0.005 . 1 . . . . . . . . 4313 1 1718 . 1 1 172 172 ALA HB2 H 1 -0.1 0.005 . 1 . . . . . . . . 4313 1 1719 . 1 1 172 172 ALA HB3 H 1 -0.1 0.005 . 1 . . . . . . . . 4313 1 1720 . 1 1 172 172 ALA C C 13 180.1 0.2 . 1 . . . . . . . . 4313 1 1721 . 1 1 172 172 ALA CA C 13 55.2 0.2 . 1 . . . . . . . . 4313 1 1722 . 1 1 172 172 ALA CB C 13 18.6 0.2 . 1 . . . . . . . . 4313 1 1723 . 1 1 172 172 ALA N N 15 121.5 0.2 . 1 . . . . . . . . 4313 1 1724 . 1 1 173 173 SER H H 1 7.77 0.005 . 1 . . . . . . . . 4313 1 1725 . 1 1 173 173 SER HA H 1 4.02 0.005 . 1 . . . . . . . . 4313 1 1726 . 1 1 173 173 SER HB2 H 1 3.87 0.005 . 2 . . . . . . . . 4313 1 1727 . 1 1 173 173 SER C C 13 174.8 0.2 . 1 . . . . . . . . 4313 1 1728 . 1 1 173 173 SER CA C 13 60.5 0.2 . 1 . . . . . . . . 4313 1 1729 . 1 1 173 173 SER CB C 13 63.6 0.2 . 1 . . . . . . . . 4313 1 1730 . 1 1 173 173 SER N N 15 110.5 0.2 . 1 . . . . . . . . 4313 1 1731 . 1 1 174 174 ALA H H 1 7.56 0.005 . 1 . . . . . . . . 4313 1 1732 . 1 1 174 174 ALA HA H 1 4.14 0.005 . 1 . . . . . . . . 4313 1 1733 . 1 1 174 174 ALA HB1 H 1 1.12 0.005 . 1 . . . . . . . . 4313 1 1734 . 1 1 174 174 ALA HB2 H 1 1.12 0.005 . 1 . . . . . . . . 4313 1 1735 . 1 1 174 174 ALA HB3 H 1 1.12 0.005 . 1 . . . . . . . . 4313 1 1736 . 1 1 174 174 ALA C C 13 176.7 0.2 . 1 . . . . . . . . 4313 1 1737 . 1 1 174 174 ALA CA C 13 52.1 0.2 . 1 . . . . . . . . 4313 1 1738 . 1 1 174 174 ALA CB C 13 19.8 0.2 . 1 . . . . . . . . 4313 1 1739 . 1 1 174 174 ALA N N 15 122 0.2 . 1 . . . . . . . . 4313 1 1740 . 1 1 175 175 TYR H H 1 7.04 0.005 . 1 . . . . . . . . 4313 1 1741 . 1 1 175 175 TYR HA H 1 4.22 0.005 . 1 . . . . . . . . 4313 1 1742 . 1 1 175 175 TYR HB2 H 1 2.98 0.005 . 2 . . . . . . . . 4313 1 1743 . 1 1 175 175 TYR HB3 H 1 2.84 0.005 . 2 . . . . . . . . 4313 1 1744 . 1 1 175 175 TYR HD1 H 1 6.63 0.005 . 3 . . . . . . . . 4313 1 1745 . 1 1 175 175 TYR HE1 H 1 6.43 0.005 . 3 . . . . . . . . 4313 1 1746 . 1 1 175 175 TYR C C 13 179.6 0.2 . 1 . . . . . . . . 4313 1 1747 . 1 1 175 175 TYR CA C 13 58 0.2 . 1 . . . . . . . . 4313 1 1748 . 1 1 175 175 TYR CB C 13 39 0.2 . 1 . . . . . . . . 4313 1 1749 . 1 1 175 175 TYR CD1 C 13 130.3 0.2 . 3 . . . . . . . . 4313 1 1750 . 1 1 175 175 TYR CE1 C 13 115.8 0.2 . 3 . . . . . . . . 4313 1 1751 . 1 1 175 175 TYR N N 15 116.2 0.2 . 1 . . . . . . . . 4313 1 1752 . 1 1 176 176 PRO HA H 1 4.35 0.005 . 1 . . . . . . . . 4313 1 1753 . 1 1 176 176 PRO HG2 H 1 2.42 0.005 . 9 . . . . . . . . 4313 1 1754 . 1 1 176 176 PRO HG3 H 1 1.89 0.005 . 9 . . . . . . . . 4313 1 1755 . 1 1 176 176 PRO HD2 H 1 3.44 0.005 . 2 . . . . . . . . 4313 1 1756 . 1 1 176 176 PRO HD3 H 1 3.34 0.005 . 2 . . . . . . . . 4313 1 1757 . 1 1 176 176 PRO C C 13 176.1 0.2 . 1 . . . . . . . . 4313 1 1758 . 1 1 176 176 PRO CA C 13 63.8 0.2 . 1 . . . . . . . . 4313 1 1759 . 1 1 176 176 PRO CD C 13 51.7 0.2 . 1 . . . . . . . . 4313 1 1760 . 1 1 177 177 ARG H H 1 8.35 0.005 . 1 . . . . . . . . 4313 1 1761 . 1 1 177 177 ARG HA H 1 4.55 0.005 . 1 . . . . . . . . 4313 1 1762 . 1 1 177 177 ARG HB2 H 1 2.01 0.005 . 2 . . . . . . . . 4313 1 1763 . 1 1 177 177 ARG HB3 H 1 1.78 0.005 . 2 . . . . . . . . 4313 1 1764 . 1 1 177 177 ARG HG2 H 1 1.59 0.005 . 2 . . . . . . . . 4313 1 1765 . 1 1 177 177 ARG HD2 H 1 3.1 0.005 . 2 . . . . . . . . 4313 1 1766 . 1 1 177 177 ARG C C 13 176.9 0.2 . 1 . . . . . . . . 4313 1 1767 . 1 1 177 177 ARG CA C 13 54.5 0.2 . 1 . . . . . . . . 4313 1 1768 . 1 1 177 177 ARG CB C 13 32.7 0.2 . 1 . . . . . . . . 4313 1 1769 . 1 1 177 177 ARG CG C 13 27.1 0.2 . 1 . . . . . . . . 4313 1 1770 . 1 1 177 177 ARG CD C 13 43.9 0.2 . 1 . . . . . . . . 4313 1 1771 . 1 1 177 177 ARG N N 15 121.1 0.2 . 1 . . . . . . . . 4313 1 1772 . 1 1 178 178 LEU H H 1 8.92 0.005 . 1 . . . . . . . . 4313 1 1773 . 1 1 178 178 LEU HA H 1 4.25 0.005 . 1 . . . . . . . . 4313 1 1774 . 1 1 178 178 LEU HB2 H 1 1.46 0.005 . 2 . . . . . . . . 4313 1 1775 . 1 1 178 178 LEU HB3 H 1 1.34 0.005 . 2 . . . . . . . . 4313 1 1776 . 1 1 178 178 LEU HG H 1 1.5 0.005 . 1 . . . . . . . . 4313 1 1777 . 1 1 178 178 LEU HD21 H 1 0.71 0.005 . 1 . . . . . . . . 4313 1 1778 . 1 1 178 178 LEU HD22 H 1 0.71 0.005 . 1 . . . . . . . . 4313 1 1779 . 1 1 178 178 LEU HD23 H 1 0.71 0.005 . 1 . . . . . . . . 4313 1 1780 . 1 1 178 178 LEU HD11 H 1 0.56 0.005 . 1 . . . . . . . . 4313 1 1781 . 1 1 178 178 LEU HD12 H 1 0.56 0.005 . 1 . . . . . . . . 4313 1 1782 . 1 1 178 178 LEU HD13 H 1 0.56 0.005 . 1 . . . . . . . . 4313 1 1783 . 1 1 178 178 LEU C C 13 176.3 0.2 . 1 . . . . . . . . 4313 1 1784 . 1 1 178 178 LEU CA C 13 54.7 0.2 . 1 . . . . . . . . 4313 1 1785 . 1 1 178 178 LEU CB C 13 42.4 0.2 . 1 . . . . . . . . 4313 1 1786 . 1 1 178 178 LEU CG C 13 26.4 0.2 . 1 . . . . . . . . 4313 1 1787 . 1 1 178 178 LEU CD2 C 13 22.8 0.2 . 1 . . . . . . . . 4313 1 1788 . 1 1 178 178 LEU CD1 C 13 24.5 0.2 . 1 . . . . . . . . 4313 1 1789 . 1 1 178 178 LEU N N 15 121.2 0.2 . 1 . . . . . . . . 4313 1 1790 . 1 1 179 179 ALA H H 1 7.88 0.005 . 1 . . . . . . . . 4313 1 1791 . 1 1 179 179 ALA HA H 1 4 0.005 . 1 . . . . . . . . 4313 1 1792 . 1 1 179 179 ALA HB1 H 1 1.34 0.005 . 1 . . . . . . . . 4313 1 1793 . 1 1 179 179 ALA HB2 H 1 1.34 0.005 . 1 . . . . . . . . 4313 1 1794 . 1 1 179 179 ALA HB3 H 1 1.34 0.005 . 1 . . . . . . . . 4313 1 1795 . 1 1 179 179 ALA CA C 13 54.3 0.2 . 1 . . . . . . . . 4313 1 1796 . 1 1 179 179 ALA CB C 13 19.3 0.2 . 1 . . . . . . . . 4313 1 1797 . 1 1 179 179 ALA N N 15 128.2 0.2 . 1 . . . . . . . . 4313 1 stop_ save_ ######################## # Coupling constants # ######################## save_J-values_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J-values_set_1 _Coupling_constant_list.Entry_ID 4313 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $Ex-cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4313 1 . . 2 $sample_2 . 4313 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 1 1 SER H H 1 . . 1 1 1 1 SER HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 2 3JHNHA . 1 1 2 2 ALA H H 1 . . 1 1 2 2 ALA HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 3 3JHNHA . 1 1 3 3 LEU H H 1 . . 1 1 3 3 LEU HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 4 3JHNHA . 1 1 4 4 THR H H 1 . . 1 1 4 4 THR HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 5 3JHNHA . 1 1 5 5 ILE H H 1 . . 1 1 5 5 ILE HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 6 3JHNHA . 1 1 6 6 PHE H H 1 . . 1 1 6 6 PHE HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 7 3JHNHA . 1 1 7 7 SER H H 1 . . 1 1 7 7 SER HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 8 3JHNHA . 1 1 8 8 VAL H H 1 . . 1 1 8 8 VAL HA H 1 . 8.0 . . 2.0 . . . . . . . . . . . 4313 1 9 3JHNHA . 1 1 9 9 LYS H H 1 . . 1 1 9 9 LYS HA H 1 . 8.0 . . 2.0 . . . . . . . . . . . 4313 1 10 3JHNHA . 1 1 11 11 PRO H H 1 . . 1 1 11 11 PRO HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 11 3JHNHA . 1 1 12 12 GLN H H 1 . . 1 1 12 12 GLN HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 12 3JHNHA . 1 1 13 13 ASN H H 1 . . 1 1 13 13 ASN HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 13 3JHNHA . 1 1 14 14 SER H H 1 . . 1 1 14 14 SER HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 14 3JHNHA . 1 1 15 15 LEU H H 1 . . 1 1 15 15 LEU HA H 1 . 8.0 . . 2.0 . . . . . . . . . . . 4313 1 15 3JHNHA . 1 1 16 16 TRP H H 1 . . 1 1 16 16 TRP HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 16 3JHNHA . 1 1 17 17 HIS H H 1 . . 1 1 17 17 HIS HA H 1 . 8.0 . . 2.0 . . . . . . . . . . . 4313 1 17 3JHNHA . 1 1 18 18 SER H H 1 . . 1 1 18 18 SER HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 18 3JHNHA . 1 1 19 19 THR H H 1 . . 1 1 19 19 THR HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 19 3JHNHA . 1 1 20 20 ASN H H 1 . . 1 1 20 20 ASN HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 20 3JHNHA . 1 1 21 21 ALA H H 1 . . 1 1 21 21 ALA HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 21 3JHNHA . 1 1 22 22 GLU H H 1 . . 1 1 22 22 GLU HA H 1 . 8.0 . . 2.0 . . . . . . . . . . . 4313 1 22 3JHNHA . 1 1 23 23 GLU H H 1 . . 1 1 23 23 GLU HA H 1 . 7.0 . . 2.0 . . . . . . . . . . . 4313 1 23 3JHNHA . 1 1 27 27 GLN H H 1 . . 1 1 27 27 GLN HA H 1 . 7.0 . . 2.0 . . . . . . . . . . . 4313 1 24 3JHNHA . 1 1 28 28 LEU H H 1 . . 1 1 28 28 LEU HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 25 3JHNHA . 1 1 29 29 ASN H H 1 . . 1 1 29 29 ASN HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 26 3JHNHA . 1 1 30 30 ALA H H 1 . . 1 1 30 30 ALA HA H 1 . 9.0 . . 2.0 . . . . . . . . . . . 4313 1 27 3JHNHA . 1 1 32 32 GLY H H 1 . . 1 1 32 32 GLY HA H 1 . 7.0 . . 2.0 . . . . . . . . . . . 4313 1 28 3JHNHA . 1 1 33 33 VAL H H 1 . . 1 1 33 33 VAL HA H 1 . 7.0 . . 2.0 . . . . . . . . . . . 4313 1 29 3JHNHA . 1 1 34 34 ARG H H 1 . . 1 1 34 34 ARG HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 30 3JHNHA . 1 1 35 35 PHE H H 1 . . 1 1 35 35 PHE HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 31 3JHNHA . 1 1 36 36 GLU H H 1 . . 1 1 36 36 GLU HA H 1 . 8.0 . . 2.0 . . . . . . . . . . . 4313 1 32 3JHNHA . 1 1 37 37 ARG H H 1 . . 1 1 37 37 ARG HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 33 3JHNHA . 1 1 38 38 TRP H H 1 . . 1 1 38 38 TRP HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 34 3JHNHA . 1 1 39 39 GLN H H 1 . . 1 1 39 39 GLN HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 35 3JHNHA . 1 1 40 40 ALA H H 1 . . 1 1 40 40 ALA HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 36 3JHNHA . 1 1 41 41 ASP H H 1 . . 1 1 41 41 ASP HA H 1 . 8.0 . . 2.0 . . . . . . . . . . . 4313 1 37 3JHNHA . 1 1 42 42 ARG H H 1 . . 1 1 42 42 ARG HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 38 3JHNHA . 1 1 43 43 ASP H H 1 . . 1 1 43 43 ASP HA H 1 . 10.0 . . 2.0 . . . . . . . . . . . 4313 1 39 3JHNHA . 1 1 45 45 GLY H H 1 . . 1 1 45 45 GLY HA H 1 . 8.0 . . 2.0 . . . . . . . . . . . 4313 1 40 3JHNHA . 1 1 46 46 ALA H H 1 . . 1 1 46 46 ALA HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 41 3JHNHA . 1 1 48 48 PRO H H 1 . . 1 1 48 48 PRO HA H 1 . 7.0 . . 2.0 . . . . . . . . . . . 4313 1 42 3JHNHA . 1 1 49 49 THR H H 1 . . 1 1 49 49 THR HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 43 3JHNHA . 1 1 50 50 ALA H H 1 . . 1 1 50 50 ALA HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 44 3JHNHA . 1 1 51 51 GLU H H 1 . . 1 1 51 51 GLU HA H 1 . 8.0 . . 2.0 . . . . . . . . . . . 4313 1 45 3JHNHA . 1 1 52 52 THR H H 1 . . 1 1 52 52 THR HA H 1 . 7.0 . . 2.0 . . . . . . . . . . . 4313 1 46 3JHNHA . 1 1 53 53 VAL H H 1 . . 1 1 53 53 VAL HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 47 3JHNHA . 1 1 54 54 ILE H H 1 . . 1 1 54 54 ILE HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 48 3JHNHA . 1 1 55 55 ALA H H 1 . . 1 1 55 55 ALA HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 49 3JHNHA . 1 1 56 56 ALA H H 1 . . 1 1 56 56 ALA HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 50 3JHNHA . 1 1 57 57 TYR H H 1 . . 1 1 57 57 TYR HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 51 3JHNHA . 1 1 58 58 GLN H H 1 . . 1 1 58 58 GLN HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 52 3JHNHA . 1 1 59 59 HIS H H 1 . . 1 1 59 59 HIS HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 53 3JHNHA . 1 1 60 60 ALA H H 1 . . 1 1 60 60 ALA HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 54 3JHNHA . 1 1 61 61 ILE H H 1 . . 1 1 61 61 ILE HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 55 3JHNHA . 1 1 63 63 LYS H H 1 . . 1 1 63 63 LYS HA H 1 . 6.0 . . 2.0 . . . . . . . . . . . 4313 1 56 3JHNHA . 1 1 64 64 LEU H H 1 . . 1 1 64 64 LEU HA H 1 . 6.0 . . 2.0 . . . . . . . . . . . 4313 1 57 3JHNHA . 1 1 65 65 VAL H H 1 . . 1 1 65 65 VAL HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 58 3JHNHA . 1 1 66 66 ALA H H 1 . . 1 1 66 66 ALA HA H 1 . 6.0 . . 2.0 . . . . . . . . . . . 4313 1 59 3JHNHA . 1 1 67 67 GLU H H 1 . . 1 1 67 67 GLU HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 60 3JHNHA . 1 1 69 69 GLY H H 1 . . 1 1 69 69 GLY HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 61 3JHNHA . 1 1 70 70 TYR H H 1 . . 1 1 70 70 TYR HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 62 3JHNHA . 1 1 71 71 GLN H H 1 . . 1 1 71 71 GLN HA H 1 . 6.0 . . 2.0 . . . . . . . . . . . 4313 1 63 3JHNHA . 1 1 73 73 TRP H H 1 . . 1 1 73 73 TRP HA H 1 . 8.0 . . 2.0 . . . . . . . . . . . 4313 1 64 3JHNHA . 1 1 75 75 VAL H H 1 . . 1 1 75 75 VAL HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 65 3JHNHA . 1 1 76 76 ILE H H 1 . . 1 1 76 76 ILE HA H 1 . 8.0 . . 2.0 . . . . . . . . . . . 4313 1 66 3JHNHA . 1 1 77 77 SER H H 1 . . 1 1 77 77 SER HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 67 3JHNHA . 1 1 78 78 LEU H H 1 . . 1 1 78 78 LEU HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 68 3JHNHA . 1 1 79 79 ARG H H 1 . . 1 1 79 79 ARG HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 69 3JHNHA . 1 1 80 80 ALA H H 1 . . 1 1 80 80 ALA HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 70 3JHNHA . 1 1 81 81 ASP H H 1 . . 1 1 81 81 ASP HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 71 3JHNHA . 1 1 83 83 PRO H H 1 . . 1 1 83 83 PRO HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 72 3JHNHA . 1 1 84 84 GLN H H 1 . . 1 1 84 84 GLN HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 73 3JHNHA . 1 1 85 85 LYS H H 1 . . 1 1 85 85 LYS HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 74 3JHNHA . 1 1 86 86 GLU H H 1 . . 1 1 86 86 GLU HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 75 3JHNHA . 1 1 87 87 ALA H H 1 . . 1 1 87 87 ALA HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 76 3JHNHA . 1 1 88 88 LEU H H 1 . . 1 1 88 88 LEU HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 77 3JHNHA . 1 1 89 89 ARG H H 1 . . 1 1 89 89 ARG HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 78 3JHNHA . 1 1 90 90 GLU H H 1 . . 1 1 90 90 GLU HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 79 3JHNHA . 1 1 106 106 PHE H H 1 . . 1 1 106 106 PHE HA H 1 . 8.0 . . 2.0 . . . . . . . . . . . 4313 1 80 3JHNHA . 1 1 107 107 VAL H H 1 . . 1 1 107 107 VAL HA H 1 . 8.0 . . 2.0 . . . . . . . . . . . 4313 1 81 3JHNHA . 1 1 109 109 GLY H H 1 . . 1 1 109 109 GLY HA H 1 . 8.0 . . 2.0 . . . . . . . . . . . 4313 1 82 3JHNHA . 1 1 112 112 LEU H H 1 . . 1 1 112 112 LEU HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 83 3JHNHA . 1 1 113 113 PHE H H 1 . . 1 1 113 113 PHE HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 84 3JHNHA . 1 1 115 115 LEU H H 1 . . 1 1 115 115 LEU HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 85 3JHNHA . 1 1 118 118 GLY H H 1 . . 1 1 118 118 GLY HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 86 3JHNHA . 1 1 119 119 ASP H H 1 . . 1 1 119 119 ASP HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 87 3JHNHA . 1 1 120 120 GLU H H 1 . . 1 1 120 120 GLU HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 88 3JHNHA . 1 1 121 121 VAL H H 1 . . 1 1 121 121 VAL HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 89 3JHNHA . 1 1 122 122 PHE H H 1 . . 1 1 122 122 PHE HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 90 3JHNHA . 1 1 123 123 GLN H H 1 . . 1 1 123 123 GLN HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 91 3JHNHA . 1 1 124 124 VAL H H 1 . . 1 1 124 124 VAL HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 92 3JHNHA . 1 1 125 125 LEU H H 1 . . 1 1 125 125 LEU HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 93 3JHNHA . 1 1 126 126 CYS H H 1 . . 1 1 126 126 CYS HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 94 3JHNHA . 1 1 127 127 GLU H H 1 . . 1 1 127 127 GLU HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 95 3JHNHA . 1 1 128 128 LYS H H 1 . . 1 1 128 128 LYS HA H 1 . 8.0 . . 2.0 . . . . . . . . . . . 4313 1 96 3JHNHA . 1 1 129 129 ASN H H 1 . . 1 1 129 129 ASN HA H 1 . 8.0 . . 2.0 . . . . . . . . . . . 4313 1 97 3JHNHA . 1 1 130 130 ASP H H 1 . . 1 1 130 130 ASP HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 98 3JHNHA . 1 1 131 131 LEU H H 1 . . 1 1 131 131 LEU HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 99 3JHNHA . 1 1 145 145 GLY H H 1 . . 1 1 145 145 GLY HA H 1 . 9.0 . . 2.0 . . . . . . . . . . . 4313 1 100 3JHNHA . 1 1 146 146 SER H H 1 . . 1 1 146 146 SER HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 101 3JHNHA . 1 1 148 148 PRO H H 1 . . 1 1 148 148 PRO HA H 1 . 8.0 . . 2.0 . . . . . . . . . . . 4313 1 102 3JHNHA . 1 1 149 149 ASN H H 1 . . 1 1 149 149 ASN HA H 1 . 6.0 . . 2.0 . . . . . . . . . . . 4313 1 103 3JHNHA . 1 1 150 150 PHE H H 1 . . 1 1 150 150 PHE HA H 1 . 8.0 . . 2.0 . . . . . . . . . . . 4313 1 104 3JHNHA . 1 1 151 151 THR H H 1 . . 1 1 151 151 THR HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 105 3JHNHA . 1 1 152 152 ALA H H 1 . . 1 1 152 152 ALA HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 106 3JHNHA . 1 1 153 153 ILE H H 1 . . 1 1 153 153 ILE HA H 1 . 6.0 . . 2.0 . . . . . . . . . . . 4313 1 107 3JHNHA . 1 1 155 155 ILE H H 1 . . 1 1 155 155 ILE HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 108 3JHNHA . 1 1 156 156 PHE H H 1 . . 1 1 156 156 PHE HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 109 3JHNHA . 1 1 157 157 ASP H H 1 . . 1 1 157 157 ASP HA H 1 . 8.0 . . 2.0 . . . . . . . . . . . 4313 1 110 3JHNHA . 1 1 159 159 PRO H H 1 . . 1 1 159 159 PRO HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 111 3JHNHA . 1 1 168 168 GLY H H 1 . . 1 1 168 168 GLY HA H 1 . 8.0 . . 2.0 . . . . . . . . . . . 4313 1 112 3JHNHA . 1 1 169 169 ASP H H 1 . . 1 1 169 169 ASP HA H 1 . 12.0 . . 2.0 . . . . . . . . . . . 4313 1 113 3JHNHA . 1 1 170 170 ASP H H 1 . . 1 1 170 170 ASP HA H 1 . 6.0 . . 2.0 . . . . . . . . . . . 4313 1 114 3JHNHA . 1 1 171 171 ILE H H 1 . . 1 1 171 171 ILE HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 115 3JHNHA . 1 1 172 172 ALA H H 1 . . 1 1 172 172 ALA HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 116 3JHNHA . 1 1 173 173 SER H H 1 . . 1 1 173 173 SER HA H 1 . 8.0 . . 2.0 . . . . . . . . . . . 4313 1 117 3JHNHA . 1 1 174 174 ALA H H 1 . . 1 1 174 174 ALA HA H 1 . 8.0 . . 2.0 . . . . . . . . . . . 4313 1 118 3JHNHA . 1 1 176 176 PRO H H 1 . . 1 1 176 176 PRO HA H 1 . 8.0 . . 2.0 . . . . . . . . . . . 4313 1 119 3JHNHA . 1 1 178 178 LEU H H 1 . . 1 1 178 178 LEU HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 4313 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDC_list_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_1 _RDC_list.Entry_ID 4313 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $Ex-cond_1 _RDC_list.Spectrometer_frequency_1H 600 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID . . 3 $sample_3 . 4313 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DHN . 1 1 2 2 ALA N N 15 . . 1 1 2 2 ALA H H 1 . -12.641 . . . . . . . . . . . . . . 4313 1 2 DHN . 1 1 3 3 LEU N N 15 . . 1 1 3 3 LEU H H 1 . 21.271 . . . . . . . . . . . . . . 4313 1 3 DHN . 1 1 4 4 THR N N 15 . . 1 1 4 4 THR H H 1 . 1.033 . . . . . . . . . . . . . . 4313 1 4 DHN . 1 1 6 6 PHE N N 15 . . 1 1 6 6 PHE H H 1 . 4.680 . . . . . . . . . . . . . . 4313 1 5 DHN . 1 1 7 7 SER N N 15 . . 1 1 7 7 SER H H 1 . 11.243 . . . . . . . . . . . . . . 4313 1 6 DHN . 1 1 8 8 VAL N N 15 . . 1 1 8 8 VAL H H 1 . -14.343 . . . . . . . . . . . . . . 4313 1 7 DHN . 1 1 10 10 ASP N N 15 . . 1 1 10 10 ASP H H 1 . -5.713 . . . . . . . . . . . . . . 4313 1 8 DHN . 1 1 13 13 ASN N N 15 . . 1 1 13 13 ASN H H 1 . -17.381 . . . . . . . . . . . . . . 4313 1 9 DHN . 1 1 15 15 LEU N N 15 . . 1 1 15 15 LEU H H 1 . -8.569 . . . . . . . . . . . . . . 4313 1 10 DHN . 1 1 16 16 TRP N N 15 . . 1 1 16 16 TRP H H 1 . -25.707 . . . . . . . . . . . . . . 4313 1 11 DHN . 1 1 17 17 HIS N N 15 . . 1 1 17 17 HIS H H 1 . 8.205 . . . . . . . . . . . . . . 4313 1 12 DHN . 1 1 18 18 SER N N 15 . . 1 1 18 18 SER H H 1 . -18.354 . . . . . . . . . . . . . . 4313 1 13 DHN . 1 1 19 19 THR N N 15 . . 1 1 19 19 THR H H 1 . -25.221 . . . . . . . . . . . . . . 4313 1 14 DHN . 1 1 23 23 GLU N N 15 . . 1 1 23 23 GLU H H 1 . -18.536 . . . . . . . . . . . . . . 4313 1 15 DHN . 1 1 24 24 ILE N N 15 . . 1 1 24 24 ILE H H 1 . 4.558 . . . . . . . . . . . . . . 4313 1 16 DHN . 1 1 29 29 ASN N N 15 . . 1 1 29 29 ASN H H 1 . -11.608 . . . . . . . . . . . . . . 4313 1 17 DHN . 1 1 30 30 ALA N N 15 . . 1 1 30 30 ALA H H 1 . -8.448 . . . . . . . . . . . . . . 4313 1 18 DHN . 1 1 31 31 LYS N N 15 . . 1 1 31 31 LYS H H 1 . -8.569 . . . . . . . . . . . . . . 4313 1 19 DHN . 1 1 32 32 GLY N N 15 . . 1 1 32 32 GLY H H 1 . -26.011 . . . . . . . . . . . . . . 4313 1 20 DHN . 1 1 33 33 VAL N N 15 . . 1 1 33 33 VAL H H 1 . -8.144 . . . . . . . . . . . . . . 4313 1 21 DHN . 1 1 34 34 ARG N N 15 . . 1 1 34 34 ARG H H 1 . -28.625 . . . . . . . . . . . . . . 4313 1 22 DHN . 1 1 36 36 GLU N N 15 . . 1 1 36 36 GLU H H 1 . -0.182 . . . . . . . . . . . . . . 4313 1 23 DHN . 1 1 37 37 ARG N N 15 . . 1 1 37 37 ARG H H 1 . 2.554 . . . . . . . . . . . . . . 4313 1 24 DHN . 1 1 40 40 ALA N N 15 . . 1 1 40 40 ALA H H 1 . 9.116 . . . . . . . . . . . . . . 4313 1 25 DHN . 1 1 41 41 ASP N N 15 . . 1 1 41 41 ASP H H 1 . -10.00 . . . . . . . . . . . . . . 4313 1 26 DHN . 1 1 44 44 LEU N N 15 . . 1 1 44 44 LEU H H 1 . 12.823 . . . . . . . . . . . . . . 4313 1 27 DHN . 1 1 45 45 GLY N N 15 . . 1 1 45 45 GLY H H 1 . -18.475 . . . . . . . . . . . . . . 4313 1 28 DHN . 1 1 47 47 ALA N N 15 . . 1 1 47 47 ALA H H 1 . 26.558 . . . . . . . . . . . . . . 4313 1 29 DHN . 1 1 49 49 THR N N 15 . . 1 1 49 49 THR H H 1 . 14.950 . . . . . . . . . . . . . . 4313 1 30 DHN . 1 1 51 51 GLU N N 15 . . 1 1 51 51 GLU H H 1 . -17.078 . . . . . . . . . . . . . . 4313 1 31 DHN . 1 1 52 52 THR N N 15 . . 1 1 52 52 THR H H 1 . -5.044 . . . . . . . . . . . . . . 4313 1 32 DHN . 1 1 53 53 VAL N N 15 . . 1 1 53 53 VAL H H 1 . -14.586 . . . . . . . . . . . . . . 4313 1 33 DHN . 1 1 55 55 ALA N N 15 . . 1 1 55 55 ALA H H 1 . -17.685 . . . . . . . . . . . . . . 4313 1 34 DHN . 1 1 56 56 ALA N N 15 . . 1 1 56 56 ALA H H 1 . 1.7 . . . . . . . . . . . . . . 4313 1 35 DHN . 1 1 57 57 TYR N N 15 . . 1 1 57 57 TYR H H 1 . -28.078 . . . . . . . . . . . . . . 4313 1 36 DHN . 1 1 58 58 GLN N N 15 . . 1 1 58 58 GLN H H 1 . -6.138 . . . . . . . . . . . . . . 4313 1 37 DHN . 1 1 59 59 HIS N N 15 . . 1 1 59 59 HIS H H 1 . -6.685 . . . . . . . . . . . . . . 4313 1 38 DHN . 1 1 62 62 ASP N N 15 . . 1 1 62 62 ASP H H 1 . -11.60 . . . . . . . . . . . . . . 4313 1 39 DHN . 1 1 63 63 LYS N N 15 . . 1 1 63 63 LYS H H 1 . -7.414 . . . . . . . . . . . . . . 4313 1 40 DHN . 1 1 64 64 LEU N N 15 . . 1 1 64 64 LEU H H 1 . -12.033 . . . . . . . . . . . . . . 4313 1 41 DHN . 1 1 65 65 VAL N N 15 . . 1 1 65 65 VAL H H 1 . -7.475 . . . . . . . . . . . . . . 4313 1 42 DHN . 1 1 66 66 ALA N N 15 . . 1 1 66 66 ALA H H 1 . -20.602 . . . . . . . . . . . . . . 4313 1 43 DHN . 1 1 67 67 GLU N N 15 . . 1 1 67 67 GLU H H 1 . -13.796 . . . . . . . . . . . . . . 4313 1 44 DHN . 1 1 68 68 LYS N N 15 . . 1 1 68 68 LYS H H 1 . -21.60 . . . . . . . . . . . . . . 4313 1 45 DHN . 1 1 69 69 GLY N N 15 . . 1 1 69 69 GLY H H 1 . -10.210 . . . . . . . . . . . . . . 4313 1 46 DHN . 1 1 70 70 TYR N N 15 . . 1 1 70 70 TYR H H 1 . -19.022 . . . . . . . . . . . . . . 4313 1 47 DHN . 1 1 72 72 SER N N 15 . . 1 1 72 72 SER H H 1 . 33.122 . . . . . . . . . . . . . . 4313 1 48 DHN . 1 1 73 73 TRP N N 15 . . 1 1 73 73 TRP H H 1 . 22.60 . . . . . . . . . . . . . . 4313 1 49 DHN . 1 1 74 74 ASP N N 15 . . 1 1 74 74 ASP H H 1 . 15.000 . . . . . . . . . . . . . . 4313 1 50 DHN . 1 1 75 75 VAL N N 15 . . 1 1 75 75 VAL H H 1 . -3.525 . . . . . . . . . . . . . . 4313 1 51 DHN . 1 1 76 76 ILE N N 15 . . 1 1 76 76 ILE H H 1 . -21.64 . . . . . . . . . . . . . . 4313 1 52 DHN . 1 1 77 77 SER N N 15 . . 1 1 77 77 SER H H 1 . -23.945 . . . . . . . . . . . . . . 4313 1 53 DHN . 1 1 78 78 LEU N N 15 . . 1 1 78 78 LEU H H 1 . 42.20 . . . . . . . . . . . . . . 4313 1 54 DHN . 1 1 81 81 ASP N N 15 . . 1 1 81 81 ASP H H 1 . 26.619 . . . . . . . . . . . . . . 4313 1 55 DHN . 1 1 82 82 ASN N N 15 . . 1 1 82 82 ASN H H 1 . -5.00 . . . . . . . . . . . . . . 4313 1 56 DHN . 1 1 87 87 ALA N N 15 . . 1 1 87 87 ALA H H 1 . -2.066 . . . . . . . . . . . . . . 4313 1 57 DHN . 1 1 90 90 GLU N N 15 . . 1 1 90 90 GLU H H 1 . -3.099 . . . . . . . . . . . . . . 4313 1 58 DHN . 1 1 91 91 LYS N N 15 . . 1 1 91 91 LYS H H 1 . -3.586 . . . . . . . . . . . . . . 4313 1 59 DHN . 1 1 106 106 PHE N N 15 . . 1 1 106 106 PHE H H 1 . -21.453 . . . . . . . . . . . . . . 4313 1 60 DHN . 1 1 107 107 VAL N N 15 . . 1 1 107 107 VAL H H 1 . -15.801 . . . . . . . . . . . . . . 4313 1 61 DHN . 1 1 108 108 GLU N N 15 . . 1 1 108 108 GLU H H 1 . -6.685 . . . . . . . . . . . . . . 4313 1 62 DHN . 1 1 109 109 GLY N N 15 . . 1 1 109 109 GLY H H 1 . -17.868 . . . . . . . . . . . . . . 4313 1 63 DHN . 1 1 110 110 ALA N N 15 . . 1 1 110 110 ALA H H 1 . -12.823 . . . . . . . . . . . . . . 4313 1 64 DHN . 1 1 111 111 GLY N N 15 . . 1 1 111 111 GLY H H 1 . -22.20 . . . . . . . . . . . . . . 4313 1 65 DHN . 1 1 112 112 LEU N N 15 . . 1 1 112 112 LEU H H 1 . -5.713 . . . . . . . . . . . . . . 4313 1 66 DHN . 1 1 116 116 HIS N N 15 . . 1 1 116 116 HIS H H 1 . 1.276 . . . . . . . . . . . . . . 4313 1 67 DHN . 1 1 117 117 ILE N N 15 . . 1 1 117 117 ILE H H 1 . -5.000 . . . . . . . . . . . . . . 4313 1 68 DHN . 1 1 118 118 GLY N N 15 . . 1 1 118 118 GLY H H 1 . -8.448 . . . . . . . . . . . . . . 4313 1 69 DHN . 1 1 119 119 ASP N N 15 . . 1 1 119 119 ASP H H 1 . -24.000 . . . . . . . . . . . . . . 4313 1 70 DHN . 1 1 120 120 GLU N N 15 . . 1 1 120 120 GLU H H 1 . 14.160 . . . . . . . . . . . . . . 4313 1 71 DHN . 1 1 121 121 VAL N N 15 . . 1 1 121 121 VAL H H 1 . -0.182 . . . . . . . . . . . . . . 4313 1 72 DHN . 1 1 123 123 GLN N N 15 . . 1 1 123 123 GLN H H 1 . -13.735 . . . . . . . . . . . . . . 4313 1 73 DHN . 1 1 125 125 LEU N N 15 . . 1 1 125 125 LEU H H 1 . -23.884 . . . . . . . . . . . . . . 4313 1 74 DHN . 1 1 126 126 CYS N N 15 . . 1 1 126 126 CYS H H 1 . -12.519 . . . . . . . . . . . . . . 4313 1 75 DHN . 1 1 127 127 GLU N N 15 . . 1 1 127 127 GLU H H 1 . -10.028 . . . . . . . . . . . . . . 4313 1 76 DHN . 1 1 128 128 LYS N N 15 . . 1 1 128 128 LYS H H 1 . 2.309 . . . . . . . . . . . . . . 4313 1 77 DHN . 1 1 129 129 ASN N N 15 . . 1 1 129 129 ASN H H 1 . -17.746 . . . . . . . . . . . . . . 4313 1 78 DHN . 1 1 130 130 ASP N N 15 . . 1 1 130 130 ASP H H 1 . -2.370 . . . . . . . . . . . . . . 4313 1 79 DHN . 1 1 131 131 LEU N N 15 . . 1 1 131 131 LEU H H 1 . -16.409 . . . . . . . . . . . . . . 4313 1 80 DHN . 1 1 145 145 GLY N N 15 . . 1 1 145 145 GLY H H 1 . 0.912 . . . . . . . . . . . . . . 4313 1 81 DHN . 1 1 146 146 SER N N 15 . . 1 1 146 146 SER H H 1 . -12.094 . . . . . . . . . . . . . . 4313 1 82 DHN . 1 1 147 147 GLU N N 15 . . 1 1 147 147 GLU H H 1 . -19.387 . . . . . . . . . . . . . . 4313 1 83 DHN . 1 1 149 149 ASN N N 15 . . 1 1 149 149 ASN H H 1 . 13.613 . . . . . . . . . . . . . . 4313 1 84 DHN . 1 1 152 152 ALA N N 15 . . 1 1 152 152 ALA H H 1 . -22.851 . . . . . . . . . . . . . . 4313 1 85 DHN . 1 1 153 153 ILE N N 15 . . 1 1 153 153 ILE H H 1 . -7.597 . . . . . . . . . . . . . . 4313 1 86 DHN . 1 1 154 154 ARG N N 15 . . 1 1 154 154 ARG H H 1 . 12.155 . . . . . . . . . . . . . . 4313 1 87 DHN . 1 1 155 155 ILE N N 15 . . 1 1 155 155 ILE H H 1 . 36.404 . . . . . . . . . . . . . . 4313 1 88 DHN . 1 1 160 160 GLU N N 15 . . 1 1 160 160 GLU H H 1 . -11.729 . . . . . . . . . . . . . . 4313 1 89 DHN . 1 1 161 161 GLY N N 15 . . 1 1 161 161 GLY H H 1 . -9.663 . . . . . . . . . . . . . . 4313 1 90 DHN . 1 1 168 168 GLY N N 15 . . 1 1 168 168 GLY H H 1 . 2.492 . . . . . . . . . . . . . . 4313 1 91 DHN . 1 1 169 169 ASP N N 15 . . 1 1 169 169 ASP H H 1 . -22.000 . . . . . . . . . . . . . . 4313 1 92 DHN . 1 1 170 170 ASP N N 15 . . 1 1 170 170 ASP H H 1 . 27.470 . . . . . . . . . . . . . . 4313 1 93 DHN . 1 1 171 171 ILE N N 15 . . 1 1 171 171 ILE H H 1 . -7.779 . . . . . . . . . . . . . . 4313 1 94 DHN . 1 1 172 172 ALA N N 15 . . 1 1 172 172 ALA H H 1 . -12.2 . . . . . . . . . . . . . . 4313 1 95 DHN . 1 1 173 173 SER N N 15 . . 1 1 173 173 SER H H 1 . -17.807 . . . . . . . . . . . . . . 4313 1 96 DHN . 1 1 174 174 ALA N N 15 . . 1 1 174 174 ALA H H 1 . -4.497 . . . . . . . . . . . . . . 4313 1 97 DHN . 1 1 175 175 TYR N N 15 . . 1 1 175 175 TYR H H 1 . -1.215 . . . . . . . . . . . . . . 4313 1 98 DHN . 1 1 178 178 LEU N N 15 . . 1 1 178 178 LEU H H 1 . -11.182 . . . . . . . . . . . . . . 4313 1 99 DHN . 1 1 179 179 ALA N N 15 . . 1 1 179 179 ALA H H 1 . -14.039 . . . . . . . . . . . . . . 4313 1 100 DHN . 1 1 16 16 TRP NE1 N 15 . . 1 1 16 16 TRP HE1 H 1 . -21.207 . . . . . . . . . . . . . . 4313 1 101 DHN . 1 1 38 38 TRP NE1 N 15 . . 1 1 38 38 TRP HE1 H 1 . -7.00 . . . . . . . . . . . . . . 4313 1 102 DHN . 1 1 73 73 TRP NE1 N 15 . . 1 1 73 73 TRP HE1 H 1 . 21.80 . . . . . . . . . . . . . . 4313 1 103 DHN . 1 1 141 141 TRP NE1 N 15 . . 1 1 141 141 TRP HE1 H 1 . -6.709 . . . . . . . . . . . . . . 4313 1 stop_ save_ save_RDC_list_2 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_2 _RDC_list.Entry_ID 4313 _RDC_list.ID 2 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $Ex-cond_1 _RDC_list.Spectrometer_frequency_1H 600 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID . . 4 $sample_4 . 4313 2 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DHN . 1 1 6 6 PHE N N 15 . . 1 1 6 6 PHE H H 1 . 8.57 . . . . . . . . . . . . . . 4313 2 2 DHN . 1 1 7 7 SER N N 15 . . 1 1 7 7 SER H H 1 . 11.79 . . . . . . . . . . . . . . 4313 2 3 DHN . 1 1 32 32 GLY N N 15 . . 1 1 32 32 GLY H H 1 . -19.02 . . . . . . . . . . . . . . 4313 2 4 DHN . 1 1 33 33 VAL N N 15 . . 1 1 33 33 VAL H H 1 . -5.00 . . . . . . . . . . . . . . 4313 2 5 DHN . 1 1 34 34 ARG N N 15 . . 1 1 34 34 ARG H H 1 . -17.01 . . . . . . . . . . . . . . 4313 2 6 DHN . 1 1 35 35 PHE N N 15 . . 1 1 35 35 PHE H H 1 . 12.00 . . . . . . . . . . . . . . 4313 2 7 DHN . 1 1 44 44 LEU N N 15 . . 1 1 44 44 LEU H H 1 . 6.20 . . . . . . . . . . . . . . 4313 2 8 DHN . 1 1 49 49 THR N N 15 . . 1 1 49 49 THR H H 1 . 4.80 . . . . . . . . . . . . . . 4313 2 9 DHN . 1 1 51 51 GLU N N 15 . . 1 1 51 51 GLU H H 1 . -9.36 . . . . . . . . . . . . . . 4313 2 10 DHN . 1 1 60 60 ALA N N 15 . . 1 1 60 60 ALA H H 1 . -5.47 . . . . . . . . . . . . . . 4313 2 11 DHN . 1 1 63 63 LYS N N 15 . . 1 1 63 63 LYS H H 1 . -3.40 . . . . . . . . . . . . . . 4313 2 12 DHN . 1 1 68 68 LYS N N 15 . . 1 1 68 68 LYS H H 1 . -7.00 . . . . . . . . . . . . . . 4313 2 13 DHN . 1 1 69 69 GLY N N 15 . . 1 1 69 69 GLY H H 1 . -5.6 . . . . . . . . . . . . . . 4313 2 14 DHN . 1 1 70 70 TYR N N 15 . . 1 1 70 70 TYR H H 1 . -14.28 . . . . . . . . . . . . . . 4313 2 15 DHN . 1 1 72 72 SER N N 15 . . 1 1 72 72 SER H H 1 . 15.98 . . . . . . . . . . . . . . 4313 2 16 DHN . 1 1 73 73 TRP N N 15 . . 1 1 73 73 TRP H H 1 . 10.0 . . . . . . . . . . . . . . 4313 2 17 DHN . 1 1 74 74 ASP N N 15 . . 1 1 74 74 ASP H H 1 . 8.00 . . . . . . . . . . . . . . 4313 2 18 DHN . 1 1 81 81 ASP N N 15 . . 1 1 81 81 ASP H H 1 . 15.00 . . . . . . . . . . . . . . 4313 2 19 DHN . 1 1 82 82 ASN N N 15 . . 1 1 82 82 ASN H H 1 . -4.50 . . . . . . . . . . . . . . 4313 2 20 DHN . 1 1 109 109 GLY N N 15 . . 1 1 109 109 GLY H H 1 . -9.72 . . . . . . . . . . . . . . 4313 2 21 DHN . 1 1 111 111 GLY N N 15 . . 1 1 111 111 GLY H H 1 . -17.01 . . . . . . . . . . . . . . 4313 2 22 DHN . 1 1 113 113 PHE N N 15 . . 1 1 113 113 PHE H H 1 . 9.11 . . . . . . . . . . . . . . 4313 2 23 DHN . 1 1 117 117 ILE N N 15 . . 1 1 117 117 ILE H H 1 . 4.62 . . . . . . . . . . . . . . 4313 2 24 DHN . 1 1 122 122 PHE N N 15 . . 1 1 122 122 PHE H H 1 . -11.67 . . . . . . . . . . . . . . 4313 2 25 DHN . 1 1 123 123 GLN N N 15 . . 1 1 123 123 GLN H H 1 . -8.00 . . . . . . . . . . . . . . 4313 2 26 DHN . 1 1 125 125 LEU N N 15 . . 1 1 125 125 LEU H H 1 . -18.83 . . . . . . . . . . . . . . 4313 2 27 DHN . 1 1 131 131 LEU N N 15 . . 1 1 131 131 LEU H H 1 . -10.00 . . . . . . . . . . . . . . 4313 2 28 DHN . 1 1 145 145 GLY N N 15 . . 1 1 145 145 GLY H H 1 . -0.00 . . . . . . . . . . . . . . 4313 2 29 DHN . 1 1 146 146 SER N N 15 . . 1 1 146 146 SER H H 1 . -9.11 . . . . . . . . . . . . . . 4313 2 30 DHN . 1 1 152 152 ALA N N 15 . . 1 1 152 152 ALA H H 1 . -18.29 . . . . . . . . . . . . . . 4313 2 31 DHN . 1 1 153 153 ILE N N 15 . . 1 1 153 153 ILE H H 1 . -16.89 . . . . . . . . . . . . . . 4313 2 32 DHN . 1 1 154 154 ARG N N 15 . . 1 1 154 154 ARG H H 1 . 1.94 . . . . . . . . . . . . . . 4313 2 33 DHN . 1 1 155 155 ILE N N 15 . . 1 1 155 155 ILE H H 1 . 18.90 . . . . . . . . . . . . . . 4313 2 34 DHN . 1 1 156 156 PHE N N 15 . . 1 1 156 156 PHE H H 1 . 20.41 . . . . . . . . . . . . . . 4313 2 35 DHN . 1 1 161 161 GLY N N 15 . . 1 1 161 161 GLY H H 1 . 5.40 . . . . . . . . . . . . . . 4313 2 36 DHN . 1 1 168 168 GLY N N 15 . . 1 1 168 168 GLY H H 1 . 0.61 . . . . . . . . . . . . . . 4313 2 37 DHN . 1 1 172 172 ALA N N 15 . . 1 1 172 172 ALA H H 1 . -8.0 . . . . . . . . . . . . . . 4313 2 38 DHN . 1 1 173 173 SER N N 15 . . 1 1 173 173 SER H H 1 . -10.69 . . . . . . . . . . . . . . 4313 2 39 DHN . 1 1 179 179 ALA N N 15 . . 1 1 179 179 ALA H H 1 . -11.0 . . . . . . . . . . . . . . 4313 2 40 DHN . 1 1 38 38 TRP NE1 N 15 . . 1 1 38 38 TRP HE1 H 1 . -7.7 . . . . . . . . . . . . . . 4313 2 41 DHN . 1 1 73 73 TRP NE1 N 15 . . 1 1 73 73 TRP HE1 H 1 . 8.5 . . . . . . . . . . . . . . 4313 2 42 DHN . 1 1 141 141 TRP NE1 N 15 . . 1 1 141 141 TRP HE1 H 1 . -1.1 . . . . . . . . . . . . . . 4313 2 stop_ save_