data_5866 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5866 _Entry.Title ; Solution Structure and NH Exchange Studies of the MutT Pyrophosphohydrolase Complexed with Mg(2+) and 8-oxo-dGMP, a Tightly-bound Product ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-07-14 _Entry.Accession_date 2003-07-14 _Entry.Last_release_date 2003-10-06 _Entry.Original_release_date 2003-10-06 _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 M. Massiah . A. . 5866 2 V. Saraswat . . . 5866 3 H. Azurmendi . F. . 5866 4 A. Mildvan . S. . 5866 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5866 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 822 5866 '13C chemical shifts' 282 5866 '15N chemical shifts' 122 5866 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2003-10-06 2003-07-14 original author . 5866 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5866 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22820173 _Citation.DOI . _Citation.PubMed_ID 12939141 _Citation.Full_citation . _Citation.Title ; Solution Structure and NH Exchange Studies of the MutT Pyrophosphohydrolase Complexed with Mg(2+) and 8-oxo-dGMP, a Tightly Bound Product ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 42 _Citation.Journal_issue 34 _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 10140 _Citation.Page_last 10154 _Citation.Year 2003 _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 M. Massiah . A. . 5866 1 2 V. Saraswat . . . 5866 1 3 H. Azurmendi . F. . 5866 1 4 A. Mildvan . S. . 5866 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'MUTATOR PROTEIN' 5866 1 'NUCLEOSIDE TRIPHOSPHATE PYROPHOSPHOHYDROLASE' 5866 1 'MUTT PYROPHOSPHOHYDROLASE-METAL-PRODUCT COMPLEX' 5866 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_mutT_protein _Assembly.Sf_category assembly _Assembly.Sf_framecode system_mutT_protein _Assembly.Entry_ID 5866 _Assembly.ID 1 _Assembly.Name 'Mutator mutT protein (E.C.3.6.1.-)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5866 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 'Mutator mutT protein' 1 $mutT_protein . . . . . . . . . 5866 1 2 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE 2 $8OG . . . . . . . . . 5866 1 3 'MAGNESIUM ION (II)' 3 $MG . . . . . . . . . 5866 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1PPX . . . . . . 5866 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Mutator mutT protein (E.C.3.6.1.-)' system 5866 1 'Mutator mutT protein' abbreviation 5866 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_mutT_protein _Entity.Sf_category entity _Entity.Sf_framecode mutT_protein _Entity.Entry_ID 5866 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Mutator mutT protein' _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 ; MKKLQIAVGIIRNENNEIFI TRRAADAHMANKLEFPGGKI EMGETPEQAVVRELQEEVGI TPQHFSLFEKLEYEFPDRHI TLWFWLVERWEGEPWGKEGQ PGEWMSLVGLNADDFPPANE PVIAKLKRL ; _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 129 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 1MUT . "Nmr Study Of Mutt Enzyme, A Nucleoside Triphosphate Pyrophosphohydrolase" . . . . . 100.00 129 100.00 100.00 2.35e-87 . . . . 5866 1 2 no PDB 1PPX . "Solution Structure Of The Mutt Pyrophosphohydrolase Complexed With Mg(2+) And 8-Oxo-Dgmp, A Tightly-Bound Product" . . . . . 100.00 129 100.00 100.00 2.35e-87 . . . . 5866 1 3 no PDB 1PUN . "Solution Structure Of The Mutt Pyrophosphohydrolase Complexed With Mg(2+) And 8-Oxo-Dgmp, A Tightly-Bound Product" . . . . . 100.00 129 100.00 100.00 2.35e-87 . . . . 5866 1 4 no PDB 1PUQ . "Solution Structure Of The Mutt Pyrophosphohydrolase Complexed With Mg(2+) And 8-Oxo-Dgmp, A Tightly-Bound Product" . . . . . 100.00 129 100.00 100.00 2.35e-87 . . . . 5866 1 5 no PDB 1PUS . "Solution Structure Of The Mutt Pyrophosphohydrolase Complexed With Mg(2+) And 8-Oxo-Dgmp, A Tightly-Bound Product" . . . . . 100.00 129 100.00 100.00 2.35e-87 . . . . 5866 1 6 no PDB 1TUM . "Mutt Pyrophosphohydrolase-Metal-Nucleotide-Metal Complex, Nmr, 16 Structures" . . . . . 100.00 129 100.00 100.00 2.35e-87 . . . . 5866 1 7 no PDB 3A6S . "Crystal Structure Of The Mutt Protein" . . . . . 100.00 129 100.00 100.00 2.35e-87 . . . . 5866 1 8 no PDB 3A6T . "Crystal Structure Of Mutt-8-Oxo-Dgmp Complex" . . . . . 100.00 129 100.00 100.00 2.35e-87 . . . . 5866 1 9 no PDB 3A6U . "Crystal Structure Of Mutt-8-Oxo-Dgmp-Mn(Ii) Complex" . . . . . 100.00 129 100.00 100.00 2.35e-87 . . . . 5866 1 10 no PDB 3A6V . "Crystal Structure Of The Mutt Protein In Mn(Ii) Bound Holo Form" . . . . . 100.00 129 100.00 100.00 2.35e-87 . . . . 5866 1 11 no DBJ BAB33526 . "7,8-dihydro-8-oxoguanine-triphosphatase [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 132 97.67 99.22 1.14e-85 . . . . 5866 1 12 no DBJ BAB96667 . "nucleoside triphosphate pyrophosphohydrolase, marked preference for dGTP [Escherichia coli str. K-12 substr. W3110]" . . . . . 100.00 129 100.00 100.00 2.35e-87 . . . . 5866 1 13 no DBJ BAG75625 . "7,8-dihydro-8-oxoguanine-triphosphatase [Escherichia coli SE11]" . . . . . 100.00 129 99.22 99.22 1.50e-86 . . . . 5866 1 14 no DBJ BAI23463 . "nucleoside triphosphate pyrophosphohydrolase MutT [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 129 99.22 99.22 1.50e-86 . . . . 5866 1 15 no DBJ BAI28979 . "nucleoside triphosphate pyrophosphohydrolase MutT [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 129 99.22 99.22 1.50e-86 . . . . 5866 1 16 no EMBL CAA28523 . "unnamed protein product [Escherichia coli]" . . . . . 100.00 129 100.00 100.00 2.35e-87 . . . . 5866 1 17 no EMBL CAA38876 . "MutT protein [Escherichia coli str. K-12 substr. W3110]" . . . . . 100.00 129 100.00 100.00 2.35e-87 . . . . 5866 1 18 no EMBL CAB41817 . "mutT [Escherichia coli]" . . . . . 86.05 111 100.00 100.00 2.97e-74 . . . . 5866 1 19 no EMBL CAB41818 . "mutT [Escherichia coli]" . . . . . 86.05 111 100.00 100.00 2.97e-74 . . . . 5866 1 20 no EMBL CAB41819 . "mutT [Escherichia coli]" . . . . . 86.05 111 99.10 99.10 1.78e-73 . . . . 5866 1 21 no GB AAA24620 . "mutT, partial [Escherichia coli]" . . . . . 58.14 75 100.00 100.00 6.40e-45 . . . . 5866 1 22 no GB AAC73210 . "dGTP-preferring nucleoside triphosphate pyrophosphohydrolase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 129 100.00 100.00 2.35e-87 . . . . 5866 1 23 no GB AAG54403 . "7,8-dihydro-8-oxoguanine-triphosphatase, prefers dGTP, causes AT-GC transversions [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 132 97.67 99.22 1.14e-85 . . . . 5866 1 24 no GB AAN41761 . "7,8-dihydro-8-oxoguanine-triphosphatase [Shigella flexneri 2a str. 301]" . . . . . 100.00 129 98.45 98.45 1.36e-85 . . . . 5866 1 25 no GB AAN78615 . "Mutator mutT protein [Escherichia coli CFT073]" . . . . . 100.00 132 97.67 99.22 5.27e-86 . . . . 5866 1 26 no REF NP_285795 . "nucleoside triphosphate pyrophosphohydrolase [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 132 97.67 99.22 1.14e-85 . . . . 5866 1 27 no REF NP_308130 . "nucleoside triphosphate pyrophosphohydrolase [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 132 97.67 99.22 1.14e-85 . . . . 5866 1 28 no REF NP_414641 . "dGTP-preferring nucleoside triphosphate pyrophosphohydrolase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 129 100.00 100.00 2.35e-87 . . . . 5866 1 29 no REF NP_706054 . "nucleoside triphosphate pyrophosphohydrolase [Shigella flexneri 2a str. 301]" . . . . . 100.00 129 98.45 98.45 1.36e-85 . . . . 5866 1 30 no REF NP_752071 . "nucleoside triphosphate pyrophosphohydrolase [Escherichia coli CFT073]" . . . . . 100.00 132 97.67 99.22 5.27e-86 . . . . 5866 1 31 no SP P08337 . "RecName: Full=8-oxo-dGTP diphosphatase; Short=8-oxo-dGTPase; AltName: Full=7,8-dihydro-8-oxoguanine-triphosphatase; AltName: Fu" . . . . . 100.00 129 100.00 100.00 2.35e-87 . . . . 5866 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Mutator mutT protein' common 5866 1 'Mutator mutT protein' abbreviation 5866 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 5866 1 2 . LYS . 5866 1 3 . LYS . 5866 1 4 . LEU . 5866 1 5 . GLN . 5866 1 6 . ILE . 5866 1 7 . ALA . 5866 1 8 . VAL . 5866 1 9 . GLY . 5866 1 10 . ILE . 5866 1 11 . ILE . 5866 1 12 . ARG . 5866 1 13 . ASN . 5866 1 14 . GLU . 5866 1 15 . ASN . 5866 1 16 . ASN . 5866 1 17 . GLU . 5866 1 18 . ILE . 5866 1 19 . PHE . 5866 1 20 . ILE . 5866 1 21 . THR . 5866 1 22 . ARG . 5866 1 23 . ARG . 5866 1 24 . ALA . 5866 1 25 . ALA . 5866 1 26 . ASP . 5866 1 27 . ALA . 5866 1 28 . HIS . 5866 1 29 . MET . 5866 1 30 . ALA . 5866 1 31 . ASN . 5866 1 32 . LYS . 5866 1 33 . LEU . 5866 1 34 . GLU . 5866 1 35 . PHE . 5866 1 36 . PRO . 5866 1 37 . GLY . 5866 1 38 . GLY . 5866 1 39 . LYS . 5866 1 40 . ILE . 5866 1 41 . GLU . 5866 1 42 . MET . 5866 1 43 . GLY . 5866 1 44 . GLU . 5866 1 45 . THR . 5866 1 46 . PRO . 5866 1 47 . GLU . 5866 1 48 . GLN . 5866 1 49 . ALA . 5866 1 50 . VAL . 5866 1 51 . VAL . 5866 1 52 . ARG . 5866 1 53 . GLU . 5866 1 54 . LEU . 5866 1 55 . GLN . 5866 1 56 . GLU . 5866 1 57 . GLU . 5866 1 58 . VAL . 5866 1 59 . GLY . 5866 1 60 . ILE . 5866 1 61 . THR . 5866 1 62 . PRO . 5866 1 63 . GLN . 5866 1 64 . HIS . 5866 1 65 . PHE . 5866 1 66 . SER . 5866 1 67 . LEU . 5866 1 68 . PHE . 5866 1 69 . GLU . 5866 1 70 . LYS . 5866 1 71 . LEU . 5866 1 72 . GLU . 5866 1 73 . TYR . 5866 1 74 . GLU . 5866 1 75 . PHE . 5866 1 76 . PRO . 5866 1 77 . ASP . 5866 1 78 . ARG . 5866 1 79 . HIS . 5866 1 80 . ILE . 5866 1 81 . THR . 5866 1 82 . LEU . 5866 1 83 . TRP . 5866 1 84 . PHE . 5866 1 85 . TRP . 5866 1 86 . LEU . 5866 1 87 . VAL . 5866 1 88 . GLU . 5866 1 89 . ARG . 5866 1 90 . TRP . 5866 1 91 . GLU . 5866 1 92 . GLY . 5866 1 93 . GLU . 5866 1 94 . PRO . 5866 1 95 . TRP . 5866 1 96 . GLY . 5866 1 97 . LYS . 5866 1 98 . GLU . 5866 1 99 . GLY . 5866 1 100 . GLN . 5866 1 101 . PRO . 5866 1 102 . GLY . 5866 1 103 . GLU . 5866 1 104 . TRP . 5866 1 105 . MET . 5866 1 106 . SER . 5866 1 107 . LEU . 5866 1 108 . VAL . 5866 1 109 . GLY . 5866 1 110 . LEU . 5866 1 111 . ASN . 5866 1 112 . ALA . 5866 1 113 . ASP . 5866 1 114 . ASP . 5866 1 115 . PHE . 5866 1 116 . PRO . 5866 1 117 . PRO . 5866 1 118 . ALA . 5866 1 119 . ASN . 5866 1 120 . GLU . 5866 1 121 . PRO . 5866 1 122 . VAL . 5866 1 123 . ILE . 5866 1 124 . ALA . 5866 1 125 . LYS . 5866 1 126 . LEU . 5866 1 127 . LYS . 5866 1 128 . ARG . 5866 1 129 . LEU . 5866 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 5866 1 . LYS 2 2 5866 1 . LYS 3 3 5866 1 . LEU 4 4 5866 1 . GLN 5 5 5866 1 . ILE 6 6 5866 1 . ALA 7 7 5866 1 . VAL 8 8 5866 1 . GLY 9 9 5866 1 . ILE 10 10 5866 1 . ILE 11 11 5866 1 . ARG 12 12 5866 1 . ASN 13 13 5866 1 . GLU 14 14 5866 1 . ASN 15 15 5866 1 . ASN 16 16 5866 1 . GLU 17 17 5866 1 . ILE 18 18 5866 1 . PHE 19 19 5866 1 . ILE 20 20 5866 1 . THR 21 21 5866 1 . ARG 22 22 5866 1 . ARG 23 23 5866 1 . ALA 24 24 5866 1 . ALA 25 25 5866 1 . ASP 26 26 5866 1 . ALA 27 27 5866 1 . HIS 28 28 5866 1 . MET 29 29 5866 1 . ALA 30 30 5866 1 . ASN 31 31 5866 1 . LYS 32 32 5866 1 . LEU 33 33 5866 1 . GLU 34 34 5866 1 . PHE 35 35 5866 1 . PRO 36 36 5866 1 . GLY 37 37 5866 1 . GLY 38 38 5866 1 . LYS 39 39 5866 1 . ILE 40 40 5866 1 . GLU 41 41 5866 1 . MET 42 42 5866 1 . GLY 43 43 5866 1 . GLU 44 44 5866 1 . THR 45 45 5866 1 . PRO 46 46 5866 1 . GLU 47 47 5866 1 . GLN 48 48 5866 1 . ALA 49 49 5866 1 . VAL 50 50 5866 1 . VAL 51 51 5866 1 . ARG 52 52 5866 1 . GLU 53 53 5866 1 . LEU 54 54 5866 1 . GLN 55 55 5866 1 . GLU 56 56 5866 1 . GLU 57 57 5866 1 . VAL 58 58 5866 1 . GLY 59 59 5866 1 . ILE 60 60 5866 1 . THR 61 61 5866 1 . PRO 62 62 5866 1 . GLN 63 63 5866 1 . HIS 64 64 5866 1 . PHE 65 65 5866 1 . SER 66 66 5866 1 . LEU 67 67 5866 1 . PHE 68 68 5866 1 . GLU 69 69 5866 1 . LYS 70 70 5866 1 . LEU 71 71 5866 1 . GLU 72 72 5866 1 . TYR 73 73 5866 1 . GLU 74 74 5866 1 . PHE 75 75 5866 1 . PRO 76 76 5866 1 . ASP 77 77 5866 1 . ARG 78 78 5866 1 . HIS 79 79 5866 1 . ILE 80 80 5866 1 . THR 81 81 5866 1 . LEU 82 82 5866 1 . TRP 83 83 5866 1 . PHE 84 84 5866 1 . TRP 85 85 5866 1 . LEU 86 86 5866 1 . VAL 87 87 5866 1 . GLU 88 88 5866 1 . ARG 89 89 5866 1 . TRP 90 90 5866 1 . GLU 91 91 5866 1 . GLY 92 92 5866 1 . GLU 93 93 5866 1 . PRO 94 94 5866 1 . TRP 95 95 5866 1 . GLY 96 96 5866 1 . LYS 97 97 5866 1 . GLU 98 98 5866 1 . GLY 99 99 5866 1 . GLN 100 100 5866 1 . PRO 101 101 5866 1 . GLY 102 102 5866 1 . GLU 103 103 5866 1 . TRP 104 104 5866 1 . MET 105 105 5866 1 . SER 106 106 5866 1 . LEU 107 107 5866 1 . VAL 108 108 5866 1 . GLY 109 109 5866 1 . LEU 110 110 5866 1 . ASN 111 111 5866 1 . ALA 112 112 5866 1 . ASP 113 113 5866 1 . ASP 114 114 5866 1 . PHE 115 115 5866 1 . PRO 116 116 5866 1 . PRO 117 117 5866 1 . ALA 118 118 5866 1 . ASN 119 119 5866 1 . GLU 120 120 5866 1 . PRO 121 121 5866 1 . VAL 122 122 5866 1 . ILE 123 123 5866 1 . ALA 124 124 5866 1 . LYS 125 125 5866 1 . LEU 126 126 5866 1 . LYS 127 127 5866 1 . ARG 128 128 5866 1 . LEU 129 129 5866 1 stop_ save_ save_8OG _Entity.Sf_category entity _Entity.Sf_framecode 8OG _Entity.Entry_ID 5866 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 8OG _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 8OG _Entity.Nonpolymer_comp_label $chem_comp_8OG _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 . 8OG . 5866 2 stop_ save_ save_MG _Entity.Sf_category entity _Entity.Sf_framecode MG _Entity.Entry_ID 5866 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name MG _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 MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MG . 5866 3 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 5866 _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 $mutT_protein . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 5866 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 5866 _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 $mutT_protein . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5866 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_8OG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_8OG _Chem_comp.Entry_ID 5866 _Chem_comp.ID 8OG _Chem_comp.Provenance . _Chem_comp.Name 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code 8OG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-10-03 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces G42 _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code 8OG _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 DG _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 8-OXO-7,8-DIHYDRO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H14 N5 O8 P' _Chem_comp.Formula_weight 363.221 _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 1FYI _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 Thu Jun 16 14:49:34 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 O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O SMILES ACDLabs 10.04 5866 8OG NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1 SMILES_CANONICAL CACTVS 3.341 5866 8OG NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)N1 SMILES CACTVS 3.341 5866 8OG C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5866 8OG C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 5866 8OG InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1 InChI InChI 1.03 5866 8OG AQIVLFLYHYFRKU-VPENINKCSA-N InChIKey InChI 1.03 5866 8OG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '2'-deoxy-8-oxoguanosine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 5866 8OG '[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5866 8OG 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 OP3 . OP3 . . O . . N 0 . . . . no yes . . . . 7.429 . 2.159 . 13.160 . -2.374 -1.097 5.276 1 . 5866 8OG P . P . . P . . N 0 . . . . no no . . . . 8.128 . 0.716 . 13.345 . -1.154 -0.182 4.760 2 . 5866 8OG OP1 . OP1 . . O . . N 0 . . . . no no . . . . 9.570 . 0.857 . 13.045 . -1.651 1.177 4.455 3 . 5866 8OG OP2 . OP2 . . O . . N 0 . . . . no yes . . . . 7.319 . -0.291 . 12.620 . -0.026 -0.096 5.906 4 . 5866 8OG O5' . O5' . . O . . N 0 . . . . no no . . . . 7.962 . 0.444 . 14.922 . -0.520 -0.832 3.431 5 . 5866 8OG C5' . C5' . . C . . N 0 . . . . no no . . . . 8.821 . 1.090 . 15.868 . 0.551 0.020 3.025 6 . 5866 8OG C4' . C4' . . C . . R 0 . . . . no no . . . . 8.557 . 0.605 . 17.292 . 1.200 -0.543 1.759 7 . 5866 8OG O4' . O4' . . O . . N 0 . . . . no no . . . . 7.204 . 0.919 . 17.702 . 0.277 -0.503 0.648 8 . 5866 8OG C3' . C3' . . C . . S 0 . . . . no no . . . . 8.735 . -0.908 . 17.399 . 2.369 0.362 1.295 9 . 5866 8OG O3' . O3' . . O . . N 0 . . . . no no . . . . 9.677 . -1.231 . 18.432 . 3.583 0.011 1.960 10 . 5866 8OG C2' . C2' . . C . . N 0 . . . . no no . . . . 7.362 . -1.441 . 17.714 . 2.451 0.036 -0.215 11 . 5866 8OG C1' . C1' . . C . . R 0 . . . . no no . . . . 6.602 . -0.255 . 18.274 . 1.066 -0.549 -0.552 12 . 5866 8OG N9 . N9 . . N . . N 0 . . . . no no . . . . 5.163 . -0.328 . 17.949 . 0.428 0.251 -1.599 13 . 5866 8OG C8 . C8 . . C . . N 0 . . . . no no . . . . 4.182 . -0.132 . 18.866 . 0.134 1.562 -1.514 14 . 5866 8OG N7 . N7 . . N . . N 0 . . . . no no . . . . 2.999 . -0.208 . 18.425 . -0.447 1.967 -2.660 15 . 5866 8OG C5 . C5 . . C . . N 0 . . . . no no . . . . 3.127 . -0.485 . 17.066 . -0.526 0.864 -3.514 16 . 5866 8OG C6 . C6 . . C . . N 0 . . . . no no . . . . 2.154 . -0.681 . 16.054 . -1.019 0.670 -4.812 17 . 5866 8OG O6 . O6 . . O . . N 0 . . . . no no . . . . 0.931 . -0.645 . 16.151 . -1.513 1.595 -5.437 18 . 5866 8OG N1 . N1 . . N . . N 0 . . . . no no . . . . 2.753 . -0.941 . 14.827 . -0.930 -0.563 -5.358 19 . 5866 8OG C2 . C2 . . C . . N 0 . . . . no no . . . . 4.117 . -1.003 . 14.598 . -0.381 -1.587 -4.647 20 . 5866 8OG N2 . N2 . . N . . N 0 . . . . no no . . . . 4.494 . -1.251 . 13.345 . -0.306 -2.832 -5.218 21 . 5866 8OG N3 . N3 . . N . . N 0 . . . . no no . . . . 5.044 . -0.818 . 15.548 . 0.082 -1.411 -3.429 22 . 5866 8OG C4 . C4 . . C . . N 0 . . . . no no . . . . 4.490 . -0.565 . 16.752 . 0.028 -0.213 -2.835 23 . 5866 8OG O8 . O8 . . O . . N 0 . . . . no no . . . . 4.496 . 0.091 . 20.033 . 0.357 2.271 -0.551 24 . 5866 8OG HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 6.503 . 2.068 . 13.352 . -2.725 -0.673 6.071 25 . 5866 8OG HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 7.730 . -1.140 . 12.728 . 0.270 -1.001 6.075 26 . 5866 8OG H5' . H5' . . H . . N 0 . . . . no no . . . . 8.655 . 2.166 . 15.823 . 1.294 0.074 3.821 27 . 5866 8OG H5'' . H5'' . . H . . N 0 . . . . no no . . . . 9.858 . 0.878 . 15.608 . 0.164 1.018 2.820 28 . 5866 8OG H4' . H4' . . H . . N 0 . . . . no no . . . . 9.255 . 1.094 . 17.970 . 1.549 -1.562 1.930 29 . 5866 8OG H3' . H3' . . H . . N 0 . . . . no no . . . . 9.068 . -1.308 . 16.446 . 2.131 1.414 1.453 30 . 5866 8OG HO3' . HO3' . . H . . N 0 . . . . no yes . . . . 9.787 . -2.172 . 18.498 . 4.285 0.544 1.562 31 . 5866 8OG H2' . H2' . . H . . N 0 . . . . no no . . . . 6.884 . -1.789 . 16.798 . 3.233 -0.699 -0.404 32 . 5866 8OG H2'' . H2'' . . H . . N 0 . . . . no no . . . . 7.416 . -2.255 . 18.441 . 2.633 0.942 -0.792 33 . 5866 8OG H1' . H1' . . H . . N 0 . . . . no no . . . . 6.728 . -0.223 . 19.355 . 1.172 -1.581 -0.887 34 . 5866 8OG H7 . H7 . . H . . N 0 . . . . no no . . . . 2.149 . -0.134 . 18.957 . -0.755 2.865 -2.858 35 . 5866 8OG H1 . H1 . . H . . N 0 . . . . no no . . . . 2.123 . -1.093 . 14.052 . -1.264 -0.721 -6.255 36 . 5866 8OG H21 . H21 . . H . . N 0 . . . . no no . . . . 5.475 . -1.299 . 13.114 . 0.084 -3.569 -4.725 37 . 5866 8OG H22 . H22 . . H . . N 0 . . . . no no . . . . 3.798 . -1.392 . 12.628 . -0.649 -2.976 -6.114 38 . 5866 8OG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING OP3 P no N 1 . 5866 8OG 2 . SING OP3 HOP3 no N 2 . 5866 8OG 3 . DOUB P OP1 no N 3 . 5866 8OG 4 . SING P OP2 no N 4 . 5866 8OG 5 . SING P O5' no N 5 . 5866 8OG 6 . SING OP2 HOP2 no N 6 . 5866 8OG 7 . SING O5' C5' no N 7 . 5866 8OG 8 . SING C5' C4' no N 8 . 5866 8OG 9 . SING C5' H5' no N 9 . 5866 8OG 10 . SING C5' H5'' no N 10 . 5866 8OG 11 . SING C4' O4' no N 11 . 5866 8OG 12 . SING C4' C3' no N 12 . 5866 8OG 13 . SING C4' H4' no N 13 . 5866 8OG 14 . SING O4' C1' no N 14 . 5866 8OG 15 . SING C3' O3' no N 15 . 5866 8OG 16 . SING C3' C2' no N 16 . 5866 8OG 17 . SING C3' H3' no N 17 . 5866 8OG 18 . SING O3' HO3' no N 18 . 5866 8OG 19 . SING C2' C1' no N 19 . 5866 8OG 20 . SING C2' H2' no N 20 . 5866 8OG 21 . SING C2' H2'' no N 21 . 5866 8OG 22 . SING C1' N9 no N 22 . 5866 8OG 23 . SING C1' H1' no N 23 . 5866 8OG 24 . SING N9 C8 no N 24 . 5866 8OG 25 . SING N9 C4 no N 25 . 5866 8OG 26 . SING C8 N7 no N 26 . 5866 8OG 27 . DOUB C8 O8 no N 27 . 5866 8OG 28 . SING N7 C5 no N 28 . 5866 8OG 29 . SING N7 H7 no N 29 . 5866 8OG 30 . SING C5 C6 no N 30 . 5866 8OG 31 . DOUB C5 C4 no N 31 . 5866 8OG 32 . DOUB C6 O6 no N 32 . 5866 8OG 33 . SING C6 N1 no N 33 . 5866 8OG 34 . SING N1 C2 no N 34 . 5866 8OG 35 . SING N1 H1 no N 35 . 5866 8OG 36 . SING C2 N2 no N 36 . 5866 8OG 37 . DOUB C2 N3 no N 37 . 5866 8OG 38 . SING N2 H21 no N 38 . 5866 8OG 39 . SING N2 H22 no N 39 . 5866 8OG 40 . SING N3 C4 no N 40 . 5866 8OG stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 5866 _Chem_comp.ID MG _Chem_comp.Provenance . _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code MG _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 MG _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 Mg _Chem_comp.Formula_weight 24.305 _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 PDBJ _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 Tue Jun 14 12:24:59 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 [Mg+2] SMILES ACDLabs 10.04 5866 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 5866 MG [Mg++] SMILES CACTVS 3.341 5866 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5866 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 5866 MG InChI=1S/Mg/q+2 InChI InChI 1.03 5866 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 5866 MG 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 magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 5866 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5866 MG 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 MG . MG . . MG . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5866 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5866 _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 'Mutator mutT protein' . . . 1 $mutT_protein . . 1 . . mM . . . . 5866 1 2 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE . . . 2 $8OG . . 1.3 . . mM . . . . 5866 1 3 MgCl2 . . . . . . . 15 . . mM . . . . 5866 1 4 d11-Tris-HCl . . . . . . . 4 . . mM . . . . 5866 1 5 NaCl . . . . . . . 21 . . mM . . . . 5866 1 6 NaN3 . . . . . . . 0.34 . . mM . . . . 5866 1 7 H2O . . . . . . . 90 . . % . . . . 5866 1 8 D2O . . . . . . . 10 . . % . . . . 5866 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5866 _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 7.5 . n/a 5866 1 temperature 295 . K 5866 1 'ionic strength' 21 . mM 5866 1 pressure 1 . atm 5866 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5866 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2.1 _Software.Details 'F. Delaglio' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5866 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5866 _Software.ID 2 _Software.Name CNS _Software.Version 1.1 _Software.Details 'A. Brunger et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5866 2 refinement 5866 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 5866 _Software.ID 3 _Software.Name TALOS _Software.Version 1999.019.15.47 _Software.Details 'Cornilescu, Delaglio, and Bax' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5866 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5866 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITYplus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5866 _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 NMR_spectrometer Varian UNITYplus . 600 . . . 5866 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 5866 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 15N-separated NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5866 1 2 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5866 1 3 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5866 1 4 '3D 13C-separated NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5866 1 5 '15N-1H IPAP-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5866 1 6 12C/13C-filtered-NOESY-HSQC . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5866 1 7 HNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5866 1 8 NHCACB . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5866 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5866 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5866 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5866 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5866 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D 13C-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5866 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '15N-1H IPAP-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5866 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name 12C/13C-filtered-NOESY-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5866 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5866 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name NHCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 5866 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5866 1 N 15 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5866 1 C 13 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5866 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5866 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_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 . 5866 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 MET HA H 1 4.08 0.01 . 1 . . . . . . . . 5866 1 2 . 1 1 1 1 MET CA C 13 54.8 0.1 . 1 . . . . . . . . 5866 1 3 . 1 1 2 2 LYS H H 1 8.33 0.01 . 1 . . . . . . . . 5866 1 4 . 1 1 2 2 LYS HA H 1 4.42 0.01 . 1 . . . . . . . . 5866 1 5 . 1 1 2 2 LYS HB2 H 1 1.79 0.01 . 1 . . . . . . . . 5866 1 6 . 1 1 2 2 LYS HB3 H 1 1.79 0.01 . 1 . . . . . . . . 5866 1 7 . 1 1 2 2 LYS HG2 H 1 1.42 0.01 . 1 . . . . . . . . 5866 1 8 . 1 1 2 2 LYS HG3 H 1 1.42 0.01 . 1 . . . . . . . . 5866 1 9 . 1 1 2 2 LYS HE2 H 1 3.00 0.01 . 1 . . . . . . . . 5866 1 10 . 1 1 2 2 LYS HE3 H 1 3.00 0.01 . 1 . . . . . . . . 5866 1 11 . 1 1 2 2 LYS CA C 13 56.6 0.1 . 1 . . . . . . . . 5866 1 12 . 1 1 2 2 LYS CB C 13 33.8 0.1 . 1 . . . . . . . . 5866 1 13 . 1 1 2 2 LYS N N 15 128.1 0.1 . 1 . . . . . . . . 5866 1 14 . 1 1 3 3 LYS H H 1 8.60 0.01 . 1 . . . . . . . . 5866 1 15 . 1 1 3 3 LYS HA H 1 5.36 0.01 . 1 . . . . . . . . 5866 1 16 . 1 1 3 3 LYS HB2 H 1 1.60 0.01 . 2 . . . . . . . . 5866 1 17 . 1 1 3 3 LYS HB3 H 1 1.82 0.01 . 2 . . . . . . . . 5866 1 18 . 1 1 3 3 LYS HG2 H 1 1.29 0.01 . 1 . . . . . . . . 5866 1 19 . 1 1 3 3 LYS HG3 H 1 1.29 0.01 . 1 . . . . . . . . 5866 1 20 . 1 1 3 3 LYS HD2 H 1 2.83 0.01 . 1 . . . . . . . . 5866 1 21 . 1 1 3 3 LYS HD3 H 1 2.83 0.01 . 1 . . . . . . . . 5866 1 22 . 1 1 3 3 LYS CA C 13 57.7 0.1 . 1 . . . . . . . . 5866 1 23 . 1 1 3 3 LYS CB C 13 34.3 0.1 . 1 . . . . . . . . 5866 1 24 . 1 1 3 3 LYS N N 15 125.6 0.1 . 1 . . . . . . . . 5866 1 25 . 1 1 4 4 LEU H H 1 8.81 0.01 . 1 . . . . . . . . 5866 1 26 . 1 1 4 4 LEU HA H 1 4.85 0.01 . 1 . . . . . . . . 5866 1 27 . 1 1 4 4 LEU HB2 H 1 1.56 0.01 . 1 . . . . . . . . 5866 1 28 . 1 1 4 4 LEU HB3 H 1 1.56 0.01 . 1 . . . . . . . . 5866 1 29 . 1 1 4 4 LEU HG H 1 1.71 0.01 . 1 . . . . . . . . 5866 1 30 . 1 1 4 4 LEU HD11 H 1 0.88 0.01 . 2 . . . . . . . . 5866 1 31 . 1 1 4 4 LEU HD12 H 1 0.88 0.01 . 2 . . . . . . . . 5866 1 32 . 1 1 4 4 LEU HD13 H 1 0.88 0.01 . 2 . . . . . . . . 5866 1 33 . 1 1 4 4 LEU HD21 H 1 0.76 0.01 . 2 . . . . . . . . 5866 1 34 . 1 1 4 4 LEU HD22 H 1 0.76 0.01 . 2 . . . . . . . . 5866 1 35 . 1 1 4 4 LEU HD23 H 1 0.76 0.01 . 2 . . . . . . . . 5866 1 36 . 1 1 4 4 LEU CA C 13 54.36 0.1 . 1 . . . . . . . . 5866 1 37 . 1 1 4 4 LEU CB C 13 45.9 0.1 . 1 . . . . . . . . 5866 1 38 . 1 1 4 4 LEU CD1 C 13 19.3 0.1 . 2 . . . . . . . . 5866 1 39 . 1 1 4 4 LEU CD2 C 13 25.6 0.1 . 2 . . . . . . . . 5866 1 40 . 1 1 4 4 LEU N N 15 125.1 0.1 . 1 . . . . . . . . 5866 1 41 . 1 1 5 5 GLN H H 1 9.02 0.01 . 1 . . . . . . . . 5866 1 42 . 1 1 5 5 GLN HA H 1 5.41 0.01 . 1 . . . . . . . . 5866 1 43 . 1 1 5 5 GLN HB2 H 1 2.65 0.01 . 1 . . . . . . . . 5866 1 44 . 1 1 5 5 GLN HB3 H 1 2.65 0.01 . 1 . . . . . . . . 5866 1 45 . 1 1 5 5 GLN HG2 H 1 2.35 0.01 . 2 . . . . . . . . 5866 1 46 . 1 1 5 5 GLN HG3 H 1 2.21 0.01 . 2 . . . . . . . . 5866 1 47 . 1 1 5 5 GLN HE21 H 1 7.56 0.01 . 2 . . . . . . . . 5866 1 48 . 1 1 5 5 GLN HE22 H 1 6.97 0.01 . 2 . . . . . . . . 5866 1 49 . 1 1 5 5 GLN CA C 13 55.26 0.1 . 1 . . . . . . . . 5866 1 50 . 1 1 5 5 GLN CB C 13 34.3 0.1 . 1 . . . . . . . . 5866 1 51 . 1 1 5 5 GLN N N 15 124.1 0.1 . 1 . . . . . . . . 5866 1 52 . 1 1 5 5 GLN NE2 N 15 113.8 0.1 . 1 . . . . . . . . 5866 1 53 . 1 1 6 6 ILE H H 1 9.51 0.01 . 1 . . . . . . . . 5866 1 54 . 1 1 6 6 ILE HA H 1 4.60 0.01 . 1 . . . . . . . . 5866 1 55 . 1 1 6 6 ILE HB H 1 1.78 0.01 . 1 . . . . . . . . 5866 1 56 . 1 1 6 6 ILE HG21 H 1 0.49 0.01 . 1 . . . . . . . . 5866 1 57 . 1 1 6 6 ILE HG22 H 1 0.49 0.01 . 1 . . . . . . . . 5866 1 58 . 1 1 6 6 ILE HG23 H 1 0.49 0.01 . 1 . . . . . . . . 5866 1 59 . 1 1 6 6 ILE HD11 H 1 0.73 0.01 . 1 . . . . . . . . 5866 1 60 . 1 1 6 6 ILE HD12 H 1 0.73 0.01 . 1 . . . . . . . . 5866 1 61 . 1 1 6 6 ILE HD13 H 1 0.73 0.01 . 1 . . . . . . . . 5866 1 62 . 1 1 6 6 ILE CA C 13 57.88 0.1 . 1 . . . . . . . . 5866 1 63 . 1 1 6 6 ILE CB C 13 38.1 0.1 . 1 . . . . . . . . 5866 1 64 . 1 1 6 6 ILE CG2 C 13 17.8 0.1 . 1 . . . . . . . . 5866 1 65 . 1 1 6 6 ILE CD1 C 13 12.5 0.1 . 1 . . . . . . . . 5866 1 66 . 1 1 6 6 ILE N N 15 126.7 0.1 . 1 . . . . . . . . 5866 1 67 . 1 1 7 7 ALA H H 1 9.03 0.01 . 1 . . . . . . . . 5866 1 68 . 1 1 7 7 ALA HA H 1 5.50 0.01 . 1 . . . . . . . . 5866 1 69 . 1 1 7 7 ALA HB1 H 1 1.27 0.01 . 1 . . . . . . . . 5866 1 70 . 1 1 7 7 ALA HB2 H 1 1.27 0.01 . 1 . . . . . . . . 5866 1 71 . 1 1 7 7 ALA HB3 H 1 1.27 0.01 . 1 . . . . . . . . 5866 1 72 . 1 1 7 7 ALA CA C 13 50.42 0.1 . 1 . . . . . . . . 5866 1 73 . 1 1 7 7 ALA CB C 13 22.2 0.1 . 1 . . . . . . . . 5866 1 74 . 1 1 7 7 ALA N N 15 130.8 0.1 . 1 . . . . . . . . 5866 1 75 . 1 1 8 8 VAL H H 1 9.04 0.01 . 1 . . . . . . . . 5866 1 76 . 1 1 8 8 VAL HA H 1 5.21 0.01 . 1 . . . . . . . . 5866 1 77 . 1 1 8 8 VAL HB H 1 1.88 0.01 . 1 . . . . . . . . 5866 1 78 . 1 1 8 8 VAL HG11 H 1 0.42 0.01 . 2 . . . . . . . . 5866 1 79 . 1 1 8 8 VAL HG12 H 1 0.42 0.01 . 2 . . . . . . . . 5866 1 80 . 1 1 8 8 VAL HG13 H 1 0.42 0.01 . 2 . . . . . . . . 5866 1 81 . 1 1 8 8 VAL HG21 H 1 0.60 0.01 . 2 . . . . . . . . 5866 1 82 . 1 1 8 8 VAL HG22 H 1 0.60 0.01 . 2 . . . . . . . . 5866 1 83 . 1 1 8 8 VAL HG23 H 1 0.60 0.01 . 2 . . . . . . . . 5866 1 84 . 1 1 8 8 VAL CA C 13 58.26 0.1 . 1 . . . . . . . . 5866 1 85 . 1 1 8 8 VAL CB C 13 34.8 0.1 . 1 . . . . . . . . 5866 1 86 . 1 1 8 8 VAL CG1 C 13 22.7 0.1 . 2 . . . . . . . . 5866 1 87 . 1 1 8 8 VAL CG2 C 13 22.9 0.1 . 2 . . . . . . . . 5866 1 88 . 1 1 8 8 VAL N N 15 115.9 0.1 . 1 . . . . . . . . 5866 1 89 . 1 1 9 9 GLY H H 1 9.19 0.01 . 1 . . . . . . . . 5866 1 90 . 1 1 9 9 GLY HA2 H 1 5.05 0.01 . 2 . . . . . . . . 5866 1 91 . 1 1 9 9 GLY HA3 H 1 3.04 0.01 . 2 . . . . . . . . 5866 1 92 . 1 1 9 9 GLY CA C 13 44.73 0.1 . 1 . . . . . . . . 5866 1 93 . 1 1 9 9 GLY N N 15 110.2 0.1 . 1 . . . . . . . . 5866 1 94 . 1 1 10 10 ILE H H 1 9.51 0.01 . 1 . . . . . . . . 5866 1 95 . 1 1 10 10 ILE HA H 1 3.81 0.01 . 1 . . . . . . . . 5866 1 96 . 1 1 10 10 ILE HB H 1 1.67 0.01 . 1 . . . . . . . . 5866 1 97 . 1 1 10 10 ILE HG21 H 1 0.39 0.01 . 1 . . . . . . . . 5866 1 98 . 1 1 10 10 ILE HG22 H 1 0.39 0.01 . 1 . . . . . . . . 5866 1 99 . 1 1 10 10 ILE HG23 H 1 0.39 0.01 . 1 . . . . . . . . 5866 1 100 . 1 1 10 10 ILE CA C 13 60.25 0.1 . 1 . . . . . . . . 5866 1 101 . 1 1 10 10 ILE CB C 13 37.7 0.1 . 1 . . . . . . . . 5866 1 102 . 1 1 10 10 ILE N N 15 129.8 0.1 . 1 . . . . . . . . 5866 1 103 . 1 1 11 11 ILE H H 1 9.95 0.01 . 1 . . . . . . . . 5866 1 104 . 1 1 11 11 ILE HA H 1 4.17 0.01 . 1 . . . . . . . . 5866 1 105 . 1 1 11 11 ILE HB H 1 1.55 0.01 . 1 . . . . . . . . 5866 1 106 . 1 1 11 11 ILE HG21 H 1 0.57 0.01 . 1 . . . . . . . . 5866 1 107 . 1 1 11 11 ILE HG22 H 1 0.57 0.01 . 1 . . . . . . . . 5866 1 108 . 1 1 11 11 ILE HG23 H 1 0.57 0.01 . 1 . . . . . . . . 5866 1 109 . 1 1 11 11 ILE HD11 H 1 -0.25 0.01 . 1 . . . . . . . . 5866 1 110 . 1 1 11 11 ILE HD12 H 1 -0.25 0.01 . 1 . . . . . . . . 5866 1 111 . 1 1 11 11 ILE HD13 H 1 -0.25 0.01 . 1 . . . . . . . . 5866 1 112 . 1 1 11 11 ILE CA C 13 61.31 0.1 . 1 . . . . . . . . 5866 1 113 . 1 1 11 11 ILE CB C 13 38.6 0.1 . 1 . . . . . . . . 5866 1 114 . 1 1 11 11 ILE N N 15 133.4 0.1 . 1 . . . . . . . . 5866 1 115 . 1 1 12 12 ARG H H 1 8.16 0.01 . 1 . . . . . . . . 5866 1 116 . 1 1 12 12 ARG HA H 1 5.77 0.01 . 1 . . . . . . . . 5866 1 117 . 1 1 12 12 ARG HB2 H 1 2.05 0.01 . 1 . . . . . . . . 5866 1 118 . 1 1 12 12 ARG HB3 H 1 2.05 0.01 . 1 . . . . . . . . 5866 1 119 . 1 1 12 12 ARG HG2 H 1 1.46 0.01 . 1 . . . . . . . . 5866 1 120 . 1 1 12 12 ARG HG3 H 1 1.19 0.01 . 1 . . . . . . . . 5866 1 121 . 1 1 12 12 ARG CA C 13 54.37 0.1 . 2 . . . . . . . . 5866 1 122 . 1 1 12 12 ARG CB C 13 27.50 0.1 . 2 . . . . . . . . 5866 1 123 . 1 1 12 12 ARG N N 15 129.8 0.1 . 1 . . . . . . . . 5866 1 124 . 1 1 13 13 ASN H H 1 8.99 0.01 . 1 . . . . . . . . 5866 1 125 . 1 1 13 13 ASN HA H 1 5.26 0.01 . 1 . . . . . . . . 5866 1 126 . 1 1 13 13 ASN HB2 H 1 3.44 0.01 . 2 . . . . . . . . 5866 1 127 . 1 1 13 13 ASN HB3 H 1 2.67 0.01 . 2 . . . . . . . . 5866 1 128 . 1 1 13 13 ASN CA C 13 51.16 0.1 . 1 . . . . . . . . 5866 1 129 . 1 1 13 13 ASN CB C 13 39.1 0.1 . 1 . . . . . . . . 5866 1 130 . 1 1 13 13 ASN N N 15 126.2 0.1 . 1 . . . . . . . . 5866 1 131 . 1 1 14 14 GLU H H 1 8.94 0.01 . 1 . . . . . . . . 5866 1 132 . 1 1 14 14 GLU HA H 1 4.27 0.01 . 1 . . . . . . . . 5866 1 133 . 1 1 14 14 GLU HB2 H 1 2.24 0.01 . 1 . . . . . . . . 5866 1 134 . 1 1 14 14 GLU HB3 H 1 2.24 0.01 . 1 . . . . . . . . 5866 1 135 . 1 1 14 14 GLU HG2 H 1 1.96 0.01 . 1 . . . . . . . . 5866 1 136 . 1 1 14 14 GLU HG3 H 1 1.96 0.01 . 1 . . . . . . . . 5866 1 137 . 1 1 14 14 GLU CA C 13 58.17 0.1 . 1 . . . . . . . . 5866 1 138 . 1 1 14 14 GLU CB C 13 35.7 0.1 . 1 . . . . . . . . 5866 1 139 . 1 1 14 14 GLU N N 15 118.5 0.1 . 1 . . . . . . . . 5866 1 140 . 1 1 15 15 ASN H H 1 7.79 0.01 . 1 . . . . . . . . 5866 1 141 . 1 1 15 15 ASN HA H 1 4.28 0.01 . 1 . . . . . . . . 5866 1 142 . 1 1 15 15 ASN HB2 H 1 2.86 0.01 . 2 . . . . . . . . 5866 1 143 . 1 1 15 15 ASN HB3 H 1 2.34 0.01 . 2 . . . . . . . . 5866 1 144 . 1 1 15 15 ASN CA C 13 52.25 0.1 . 1 . . . . . . . . 5866 1 145 . 1 1 15 15 ASN CB C 13 38.6 0.1 . 1 . . . . . . . . 5866 1 146 . 1 1 15 15 ASN N N 15 120.0 0.1 . 1 . . . . . . . . 5866 1 147 . 1 1 16 16 ASN H H 1 8.45 0.01 . 1 . . . . . . . . 5866 1 148 . 1 1 16 16 ASN HA H 1 4.28 0.01 . 1 . . . . . . . . 5866 1 149 . 1 1 16 16 ASN HB2 H 1 3.25 0.01 . 2 . . . . . . . . 5866 1 150 . 1 1 16 16 ASN HB3 H 1 2.80 0.01 . 2 . . . . . . . . 5866 1 151 . 1 1 16 16 ASN CA C 13 54.57 0.1 . 1 . . . . . . . . 5866 1 152 . 1 1 16 16 ASN CB C 13 37.7 0.1 . 1 . . . . . . . . 5866 1 153 . 1 1 16 16 ASN N N 15 117.4 0.1 . 1 . . . . . . . . 5866 1 154 . 1 1 17 17 GLU H H 1 7.81 0.01 . 1 . . . . . . . . 5866 1 155 . 1 1 17 17 GLU HA H 1 5.05 0.01 . 1 . . . . . . . . 5866 1 156 . 1 1 17 17 GLU HB2 H 1 1.97 0.01 . 1 . . . . . . . . 5866 1 157 . 1 1 17 17 GLU HB3 H 1 1.97 0.01 . 1 . . . . . . . . 5866 1 158 . 1 1 17 17 GLU HG2 H 1 2.19 0.01 . 1 . . . . . . . . 5866 1 159 . 1 1 17 17 GLU HG3 H 1 2.19 0.01 . 1 . . . . . . . . 5866 1 160 . 1 1 17 17 GLU CA C 13 54.16 0.1 . 1 . . . . . . . . 5866 1 161 . 1 1 17 17 GLU CB C 13 32.3 0.1 . 1 . . . . . . . . 5866 1 162 . 1 1 17 17 GLU N N 15 117.4 0.1 . 1 . . . . . . . . 5866 1 163 . 1 1 18 18 ILE H H 1 9.35 0.01 . 1 . . . . . . . . 5866 1 164 . 1 1 18 18 ILE HA H 1 6.00 0.01 . 1 . . . . . . . . 5866 1 165 . 1 1 18 18 ILE HB H 1 1.87 0.01 . 1 . . . . . . . . 5866 1 166 . 1 1 18 18 ILE HG12 H 1 1.39 0.01 . 1 . . . . . . . . 5866 1 167 . 1 1 18 18 ILE HG13 H 1 1.39 0.01 . 1 . . . . . . . . 5866 1 168 . 1 1 18 18 ILE HG21 H 1 1.00 0.01 . 1 . . . . . . . . 5866 1 169 . 1 1 18 18 ILE HG22 H 1 1.00 0.01 . 1 . . . . . . . . 5866 1 170 . 1 1 18 18 ILE HG23 H 1 1.00 0.01 . 1 . . . . . . . . 5866 1 171 . 1 1 18 18 ILE HD11 H 1 0.81 0.01 . 1 . . . . . . . . 5866 1 172 . 1 1 18 18 ILE HD12 H 1 0.81 0.01 . 1 . . . . . . . . 5866 1 173 . 1 1 18 18 ILE HD13 H 1 0.81 0.01 . 1 . . . . . . . . 5866 1 174 . 1 1 18 18 ILE CA C 13 57.20 0.1 . 1 . . . . . . . . 5866 1 175 . 1 1 18 18 ILE CB C 13 40.1 0.1 . 1 . . . . . . . . 5866 1 176 . 1 1 18 18 ILE CG2 C 13 19.8 0.1 . 1 . . . . . . . . 5866 1 177 . 1 1 18 18 ILE CD1 C 13 13.0 0.1 . 1 . . . . . . . . 5866 1 178 . 1 1 18 18 ILE N N 15 120.5 0.1 . 1 . . . . . . . . 5866 1 179 . 1 1 19 19 PHE H H 1 8.00 0.01 . 1 . . . . . . . . 5866 1 180 . 1 1 19 19 PHE HA H 1 3.94 0.01 . 1 . . . . . . . . 5866 1 181 . 1 1 19 19 PHE HB2 H 1 2.25 0.01 . 1 . . . . . . . . 5866 1 182 . 1 1 19 19 PHE HB3 H 1 2.25 0.01 . 1 . . . . . . . . 5866 1 183 . 1 1 19 19 PHE HD1 H 1 7.81 0.01 . 1 . . . . . . . . 5866 1 184 . 1 1 19 19 PHE HD2 H 1 7.81 0.01 . 1 . . . . . . . . 5866 1 185 . 1 1 19 19 PHE HE1 H 1 7.46 0.01 . 1 . . . . . . . . 5866 1 186 . 1 1 19 19 PHE HE2 H 1 7.46 0.01 . 1 . . . . . . . . 5866 1 187 . 1 1 19 19 PHE HZ H 1 7.17 0.01 . 1 . . . . . . . . 5866 1 188 . 1 1 19 19 PHE CA C 13 59.61 0.1 . 1 . . . . . . . . 5866 1 189 . 1 1 19 19 PHE CB C 13 31.8 0.1 . 1 . . . . . . . . 5866 1 190 . 1 1 19 19 PHE N N 15 130.3 0.1 . 1 . . . . . . . . 5866 1 191 . 1 1 20 20 ILE H H 1 8.02 0.01 . 1 . . . . . . . . 5866 1 192 . 1 1 20 20 ILE HA H 1 4.62 0.01 . 1 . . . . . . . . 5866 1 193 . 1 1 20 20 ILE HB H 1 1.75 0.01 . 1 . . . . . . . . 5866 1 194 . 1 1 20 20 ILE HG12 H 1 1.46 0.01 . 1 . . . . . . . . 5866 1 195 . 1 1 20 20 ILE HG13 H 1 1.46 0.01 . 1 . . . . . . . . 5866 1 196 . 1 1 20 20 ILE HG21 H 1 0.96 0.01 . 1 . . . . . . . . 5866 1 197 . 1 1 20 20 ILE HG22 H 1 0.96 0.01 . 1 . . . . . . . . 5866 1 198 . 1 1 20 20 ILE HG23 H 1 0.96 0.01 . 1 . . . . . . . . 5866 1 199 . 1 1 20 20 ILE HD11 H 1 0.79 0.01 . 1 . . . . . . . . 5866 1 200 . 1 1 20 20 ILE HD12 H 1 0.79 0.01 . 1 . . . . . . . . 5866 1 201 . 1 1 20 20 ILE HD13 H 1 0.79 0.01 . 1 . . . . . . . . 5866 1 202 . 1 1 20 20 ILE CA C 13 57.65 0.1 . 1 . . . . . . . . 5866 1 203 . 1 1 20 20 ILE CB C 13 40.1 0.1 . 1 . . . . . . . . 5866 1 204 . 1 1 20 20 ILE CG2 C 13 21.2 0.1 . 1 . . . . . . . . 5866 1 205 . 1 1 20 20 ILE CD1 C 13 13.5 0.1 . 1 . . . . . . . . 5866 1 206 . 1 1 20 20 ILE N N 15 132.9 0.1 . 1 . . . . . . . . 5866 1 207 . 1 1 21 21 THR H H 1 7.84 0.01 . 1 . . . . . . . . 5866 1 208 . 1 1 21 21 THR HA H 1 4.99 0.01 . 1 . . . . . . . . 5866 1 209 . 1 1 21 21 THR HB H 1 4.45 0.01 . 1 . . . . . . . . 5866 1 210 . 1 1 21 21 THR HG21 H 1 0.88 0.01 . 1 . . . . . . . . 5866 1 211 . 1 1 21 21 THR HG22 H 1 0.88 0.01 . 1 . . . . . . . . 5866 1 212 . 1 1 21 21 THR HG23 H 1 0.88 0.01 . 1 . . . . . . . . 5866 1 213 . 1 1 21 21 THR CA C 13 59.16 0.1 . 1 . . . . . . . . 5866 1 214 . 1 1 21 21 THR CB C 13 67.7 0.1 . 1 . . . . . . . . 5866 1 215 . 1 1 21 21 THR N N 15 116.9 0.1 . 1 . . . . . . . . 5866 1 216 . 1 1 22 22 ARG H H 1 7.25 0.01 . 1 . . . . . . . . 5866 1 217 . 1 1 22 22 ARG HA H 1 4.71 0.01 . 1 . . . . . . . . 5866 1 218 . 1 1 22 22 ARG HB2 H 1 1.85 0.01 . 1 . . . . . . . . 5866 1 219 . 1 1 22 22 ARG HB3 H 1 1.85 0.01 . 1 . . . . . . . . 5866 1 220 . 1 1 22 22 ARG HD2 H 1 3.15 0.01 . 1 . . . . . . . . 5866 1 221 . 1 1 22 22 ARG HD3 H 1 3.15 0.01 . 1 . . . . . . . . 5866 1 222 . 1 1 22 22 ARG CA C 13 54.17 0.1 . 1 . . . . . . . . 5866 1 223 . 1 1 22 22 ARG N N 15 119.0 0.1 . 1 . . . . . . . . 5866 1 224 . 1 1 23 23 ARG H H 1 8.57 0.01 . 1 . . . . . . . . 5866 1 225 . 1 1 23 23 ARG HA H 1 3.90 0.01 . 1 . . . . . . . . 5866 1 226 . 1 1 23 23 ARG HB2 H 1 1.59 0.01 . 1 . . . . . . . . 5866 1 227 . 1 1 23 23 ARG HB3 H 1 1.59 0.01 . 1 . . . . . . . . 5866 1 228 . 1 1 23 23 ARG HG2 H 1 1.30 0.01 . 1 . . . . . . . . 5866 1 229 . 1 1 23 23 ARG HG3 H 1 1.30 0.01 . 1 . . . . . . . . 5866 1 230 . 1 1 23 23 ARG HD2 H 1 2.87 0.01 . 1 . . . . . . . . 5866 1 231 . 1 1 23 23 ARG HD3 H 1 2.87 0.01 . 1 . . . . . . . . 5866 1 232 . 1 1 23 23 ARG CA C 13 57.40 0.1 . 1 . . . . . . . . 5866 1 233 . 1 1 23 23 ARG CB C 13 30.9 0.1 . 1 . . . . . . . . 5866 1 234 . 1 1 23 23 ARG N N 15 127.7 0.1 . 1 . . . . . . . . 5866 1 235 . 1 1 24 24 ALA H H 1 8.41 0.01 . 1 . . . . . . . . 5866 1 236 . 1 1 24 24 ALA HA H 1 4.14 0.01 . 1 . . . . . . . . 5866 1 237 . 1 1 24 24 ALA HB1 H 1 1.45 0.01 . 1 . . . . . . . . 5866 1 238 . 1 1 24 24 ALA HB2 H 1 1.45 0.01 . 1 . . . . . . . . 5866 1 239 . 1 1 24 24 ALA HB3 H 1 1.45 0.01 . 1 . . . . . . . . 5866 1 240 . 1 1 24 24 ALA CA C 13 52.20 0.1 . 1 . . . . . . . . 5866 1 241 . 1 1 24 24 ALA CB C 13 20.7 0.1 . 1 . . . . . . . . 5866 1 242 . 1 1 24 24 ALA N N 15 126.2 0.1 . 1 . . . . . . . . 5866 1 243 . 1 1 25 25 ALA H H 1 8.49 0.01 . 1 . . . . . . . . 5866 1 244 . 1 1 25 25 ALA HA H 1 4.12 0.01 . 1 . . . . . . . . 5866 1 245 . 1 1 25 25 ALA HB1 H 1 1.40 0.01 . 1 . . . . . . . . 5866 1 246 . 1 1 25 25 ALA HB2 H 1 1.40 0.01 . 1 . . . . . . . . 5866 1 247 . 1 1 25 25 ALA HB3 H 1 1.40 0.01 . 1 . . . . . . . . 5866 1 248 . 1 1 25 25 ALA CA C 13 54.17 0.1 . 1 . . . . . . . . 5866 1 249 . 1 1 25 25 ALA CB C 13 19.8 0.1 . 1 . . . . . . . . 5866 1 250 . 1 1 25 25 ALA N N 15 123.1 0.1 . 1 . . . . . . . . 5866 1 251 . 1 1 26 26 ASP H H 1 8.02 0.01 . 1 . . . . . . . . 5866 1 252 . 1 1 26 26 ASP HA H 1 4.02 0.01 . 1 . . . . . . . . 5866 1 253 . 1 1 26 26 ASP HB2 H 1 2.84 0.01 . 2 . . . . . . . . 5866 1 254 . 1 1 26 26 ASP HB3 H 1 2.50 0.01 . 2 . . . . . . . . 5866 1 255 . 1 1 26 26 ASP CA C 13 52.20 0.1 . 1 . . . . . . . . 5866 1 256 . 1 1 26 26 ASP CB C 13 41.1 0.1 . 1 . . . . . . . . 5866 1 257 . 1 1 26 26 ASP N N 15 115.9 0.1 . 1 . . . . . . . . 5866 1 258 . 1 1 27 27 ALA H H 1 8.38 0.01 . 1 . . . . . . . . 5866 1 259 . 1 1 27 27 ALA HA H 1 4.30 0.01 . 1 . . . . . . . . 5866 1 260 . 1 1 27 27 ALA HB1 H 1 1.31 0.01 . 1 . . . . . . . . 5866 1 261 . 1 1 27 27 ALA HB2 H 1 1.31 0.01 . 1 . . . . . . . . 5866 1 262 . 1 1 27 27 ALA HB3 H 1 1.31 0.01 . 1 . . . . . . . . 5866 1 263 . 1 1 27 27 ALA CA C 13 52.20 0.1 . 1 . . . . . . . . 5866 1 264 . 1 1 27 27 ALA CB C 13 20.18 0.1 . 1 . . . . . . . . 5866 1 265 . 1 1 27 27 ALA N N 15 125.9 0.1 . 1 . . . . . . . . 5866 1 266 . 1 1 30 30 ALA H H 1 8.53 0.01 . 1 . . . . . . . . 5866 1 267 . 1 1 30 30 ALA HA H 1 4.22 0.01 . 1 . . . . . . . . 5866 1 268 . 1 1 30 30 ALA HB1 H 1 1.34 0.01 . 1 . . . . . . . . 5866 1 269 . 1 1 30 30 ALA HB2 H 1 1.34 0.01 . 1 . . . . . . . . 5866 1 270 . 1 1 30 30 ALA HB3 H 1 1.34 0.01 . 1 . . . . . . . . 5866 1 271 . 1 1 30 30 ALA CA C 13 55.28 0.1 . 1 . . . . . . . . 5866 1 272 . 1 1 30 30 ALA CB C 13 20.7 0.1 . 1 . . . . . . . . 5866 1 273 . 1 1 30 30 ALA N N 15 124.1 0.1 . 1 . . . . . . . . 5866 1 274 . 1 1 31 31 ASN H H 1 7.29 0.01 . 1 . . . . . . . . 5866 1 275 . 1 1 31 31 ASN HA H 1 4.75 0.01 . 1 . . . . . . . . 5866 1 276 . 1 1 31 31 ASN HB2 H 1 2.83 0.01 . 2 . . . . . . . . 5866 1 277 . 1 1 31 31 ASN HB3 H 1 1.32 0.01 . 2 . . . . . . . . 5866 1 278 . 1 1 31 31 ASN HD21 H 1 7.44 0.01 . 2 . . . . . . . . 5866 1 279 . 1 1 31 31 ASN HD22 H 1 6.86 0.01 . 2 . . . . . . . . 5866 1 280 . 1 1 31 31 ASN CA C 13 54.27 0.1 . 1 . . . . . . . . 5866 1 281 . 1 1 31 31 ASN N N 15 117.4 0.1 . 1 . . . . . . . . 5866 1 282 . 1 1 31 31 ASN ND2 N 15 115.8 0.1 . 1 . . . . . . . . 5866 1 283 . 1 1 32 32 LYS H H 1 7.06 0.01 . 1 . . . . . . . . 5866 1 284 . 1 1 32 32 LYS HA H 1 4.16 0.01 . 1 . . . . . . . . 5866 1 285 . 1 1 32 32 LYS HB2 H 1 1.16 0.01 . 1 . . . . . . . . 5866 1 286 . 1 1 32 32 LYS HB3 H 1 1.16 0.01 . 1 . . . . . . . . 5866 1 287 . 1 1 32 32 LYS HG2 H 1 1.81 0.01 . 1 . . . . . . . . 5866 1 288 . 1 1 32 32 LYS HG3 H 1 1.81 0.01 . 1 . . . . . . . . 5866 1 289 . 1 1 32 32 LYS CA C 13 54.87 0.1 . 1 . . . . . . . . 5866 1 290 . 1 1 32 32 LYS N N 15 121.4 0.1 . 1 . . . . . . . . 5866 1 291 . 1 1 33 33 LEU H H 1 7.85 0.01 . 1 . . . . . . . . 5866 1 292 . 1 1 33 33 LEU HA H 1 4.33 0.01 . 1 . . . . . . . . 5866 1 293 . 1 1 33 33 LEU HB2 H 1 1.15 0.01 . 1 . . . . . . . . 5866 1 294 . 1 1 33 33 LEU HB3 H 1 1.15 0.01 . 1 . . . . . . . . 5866 1 295 . 1 1 33 33 LEU HG H 1 1.65 0.01 . 1 . . . . . . . . 5866 1 296 . 1 1 33 33 LEU HD11 H 1 0.43 0.01 . 2 . . . . . . . . 5866 1 297 . 1 1 33 33 LEU HD12 H 1 0.43 0.01 . 2 . . . . . . . . 5866 1 298 . 1 1 33 33 LEU HD13 H 1 0.43 0.01 . 2 . . . . . . . . 5866 1 299 . 1 1 33 33 LEU HD21 H 1 0.27 0.01 . 2 . . . . . . . . 5866 1 300 . 1 1 33 33 LEU HD22 H 1 0.27 0.01 . 2 . . . . . . . . 5866 1 301 . 1 1 33 33 LEU HD23 H 1 0.27 0.01 . 2 . . . . . . . . 5866 1 302 . 1 1 33 33 LEU CA C 13 54.17 0.1 . 1 . . . . . . . . 5866 1 303 . 1 1 33 33 LEU CB C 13 37.2 0.1 . 1 . . . . . . . . 5866 1 304 . 1 1 33 33 LEU N N 15 121.4 0.1 . 1 . . . . . . . . 5866 1 305 . 1 1 34 34 GLU H H 1 8.12 0.01 . 1 . . . . . . . . 5866 1 306 . 1 1 34 34 GLU HA H 1 4.69 0.01 . 1 . . . . . . . . 5866 1 307 . 1 1 34 34 GLU HB2 H 1 2.91 0.01 . 1 . . . . . . . . 5866 1 308 . 1 1 34 34 GLU HB3 H 1 2.91 0.01 . 1 . . . . . . . . 5866 1 309 . 1 1 34 34 GLU HG2 H 1 2.64 0.01 . 1 . . . . . . . . 5866 1 310 . 1 1 34 34 GLU HG3 H 1 2.64 0.01 . 1 . . . . . . . . 5866 1 311 . 1 1 34 34 GLU CA C 13 54.70 0.1 . 1 . . . . . . . . 5866 1 312 . 1 1 34 34 GLU N N 15 112.8 0.1 . 1 . . . . . . . . 5866 1 313 . 1 1 35 35 PHE H H 1 8.20 0.01 . 1 . . . . . . . . 5866 1 314 . 1 1 35 35 PHE HA H 1 5.54 0.01 . 1 . . . . . . . . 5866 1 315 . 1 1 35 35 PHE HB2 H 1 3.57 0.01 . 2 . . . . . . . . 5866 1 316 . 1 1 35 35 PHE HB3 H 1 2.74 0.01 . 2 . . . . . . . . 5866 1 317 . 1 1 35 35 PHE HD1 H 1 7.64 0.01 . 1 . . . . . . . . 5866 1 318 . 1 1 35 35 PHE HD2 H 1 7.64 0.01 . 1 . . . . . . . . 5866 1 319 . 1 1 35 35 PHE HE1 H 1 7.01 0.01 . 1 . . . . . . . . 5866 1 320 . 1 1 35 35 PHE HE2 H 1 7.01 0.01 . 1 . . . . . . . . 5866 1 321 . 1 1 35 35 PHE HZ H 1 6.57 0.01 . 1 . . . . . . . . 5866 1 322 . 1 1 35 35 PHE CA C 13 53.73 0.1 . 1 . . . . . . . . 5866 1 323 . 1 1 35 35 PHE CB C 13 38.1 0.1 . 1 . . . . . . . . 5866 1 324 . 1 1 35 35 PHE N N 15 119.5 0.1 . 1 . . . . . . . . 5866 1 325 . 1 1 36 36 PRO HA H 1 4.50 0.01 . 1 . . . . . . . . 5866 1 326 . 1 1 36 36 PRO HB2 H 1 2.34 0.01 . 2 . . . . . . . . 5866 1 327 . 1 1 36 36 PRO HB3 H 1 2.02 0.01 . 2 . . . . . . . . 5866 1 328 . 1 1 36 36 PRO HG2 H 1 1.66 0.01 . 1 . . . . . . . . 5866 1 329 . 1 1 36 36 PRO HG3 H 1 1.66 0.01 . 1 . . . . . . . . 5866 1 330 . 1 1 36 36 PRO HD2 H 1 4.25 0.01 . 1 . . . . . . . . 5866 1 331 . 1 1 36 36 PRO HD3 H 1 4.25 0.01 . 1 . . . . . . . . 5866 1 332 . 1 1 36 36 PRO CA C 13 62.8 0.1 . 1 . . . . . . . . 5866 1 333 . 1 1 36 36 PRO CB C 13 32.33 0.1 . 1 . . . . . . . . 5866 1 334 . 1 1 37 37 GLY H H 1 8.30 0.01 . 1 . . . . . . . . 5866 1 335 . 1 1 37 37 GLY HA2 H 1 4.93 0.01 . 2 . . . . . . . . 5866 1 336 . 1 1 37 37 GLY HA3 H 1 3.65 0.01 . 2 . . . . . . . . 5866 1 337 . 1 1 37 37 GLY CA C 13 46.38 0.1 . 1 . . . . . . . . 5866 1 338 . 1 1 37 37 GLY N N 15 108.6 0.1 . 1 . . . . . . . . 5866 1 339 . 1 1 38 38 GLY H H 1 8.52 0.01 . 1 . . . . . . . . 5866 1 340 . 1 1 38 38 GLY HA2 H 1 4.24 0.01 . 2 . . . . . . . . 5866 1 341 . 1 1 38 38 GLY HA3 H 1 4.02 0.01 . 2 . . . . . . . . 5866 1 342 . 1 1 38 38 GLY CA C 13 46.55 0.1 . 1 . . . . . . . . 5866 1 343 . 1 1 38 38 GLY N N 15 108.0 0.1 . 1 . . . . . . . . 5866 1 344 . 1 1 39 39 LYS H H 1 8.70 0.01 . 1 . . . . . . . . 5866 1 345 . 1 1 39 39 LYS CA C 13 57.45 0.1 . 1 . . . . . . . . 5866 1 346 . 1 1 39 39 LYS N N 15 122.1 0.1 . 1 . . . . . . . . 5866 1 347 . 1 1 40 40 ILE H H 1 8.39 0.01 . 1 . . . . . . . . 5866 1 348 . 1 1 40 40 ILE HA H 1 3.69 0.01 . 1 . . . . . . . . 5866 1 349 . 1 1 40 40 ILE HB H 1 1.52 0.01 . 1 . . . . . . . . 5866 1 350 . 1 1 40 40 ILE HG21 H 1 0.72 0.01 . 1 . . . . . . . . 5866 1 351 . 1 1 40 40 ILE HG22 H 1 0.72 0.01 . 1 . . . . . . . . 5866 1 352 . 1 1 40 40 ILE HG23 H 1 0.72 0.01 . 1 . . . . . . . . 5866 1 353 . 1 1 40 40 ILE HD11 H 1 0.47 0.01 . 1 . . . . . . . . 5866 1 354 . 1 1 40 40 ILE HD12 H 1 0.47 0.01 . 1 . . . . . . . . 5866 1 355 . 1 1 40 40 ILE HD13 H 1 0.47 0.01 . 1 . . . . . . . . 5866 1 356 . 1 1 40 40 ILE CA C 13 61.78 0.1 . 1 . . . . . . . . 5866 1 357 . 1 1 40 40 ILE CB C 13 38.1 0.1 . 1 . . . . . . . . 5866 1 358 . 1 1 40 40 ILE CG2 C 13 17.8 0.1 . 1 . . . . . . . . 5866 1 359 . 1 1 40 40 ILE CD1 C 13 14.9 0.1 . 1 . . . . . . . . 5866 1 360 . 1 1 40 40 ILE N N 15 125.7 0.1 . 1 . . . . . . . . 5866 1 361 . 1 1 41 41 GLU H H 1 9.22 0.01 . 1 . . . . . . . . 5866 1 362 . 1 1 41 41 GLU HA H 1 4.28 0.01 . 1 . . . . . . . . 5866 1 363 . 1 1 41 41 GLU HB2 H 1 2.31 0.01 . 1 . . . . . . . . 5866 1 364 . 1 1 41 41 GLU HB3 H 1 2.31 0.01 . 1 . . . . . . . . 5866 1 365 . 1 1 41 41 GLU HG2 H 1 2.03 0.01 . 2 . . . . . . . . 5866 1 366 . 1 1 41 41 GLU HG3 H 1 1.56 0.01 . 2 . . . . . . . . 5866 1 367 . 1 1 41 41 GLU CA C 13 55.67 0.1 . 1 . . . . . . . . 5866 1 368 . 1 1 41 41 GLU CB C 13 31.4 0.1 . 1 . . . . . . . . 5866 1 369 . 1 1 41 41 GLU CG C 13 35.2 0.1 . 1 . . . . . . . . 5866 1 370 . 1 1 41 41 GLU N N 15 132.3 0.1 . 1 . . . . . . . . 5866 1 371 . 1 1 42 42 MET H H 1 8.72 0.01 . 1 . . . . . . . . 5866 1 372 . 1 1 42 42 MET HA H 1 4.28 0.01 . 1 . . . . . . . . 5866 1 373 . 1 1 42 42 MET HB2 H 1 2.60 0.01 . 1 . . . . . . . . 5866 1 374 . 1 1 42 42 MET HB3 H 1 2.60 0.01 . 1 . . . . . . . . 5866 1 375 . 1 1 42 42 MET HG2 H 1 2.03 0.01 . 1 . . . . . . . . 5866 1 376 . 1 1 42 42 MET HG3 H 1 2.03 0.01 . 1 . . . . . . . . 5866 1 377 . 1 1 42 42 MET CA C 13 57.67 0.1 . 1 . . . . . . . . 5866 1 378 . 1 1 42 42 MET CB C 13 30.4 0.1 . 1 . . . . . . . . 5866 1 379 . 1 1 42 42 MET N N 15 122.0 0.1 . 1 . . . . . . . . 5866 1 380 . 1 1 43 43 GLY H H 1 8.83 0.01 . 1 . . . . . . . . 5866 1 381 . 1 1 43 43 GLY HA2 H 1 4.17 0.01 . 2 . . . . . . . . 5866 1 382 . 1 1 43 43 GLY HA3 H 1 3.69 0.01 . 2 . . . . . . . . 5866 1 383 . 1 1 43 43 GLY CA C 13 45.45 0.1 . 1 . . . . . . . . 5866 1 384 . 1 1 43 43 GLY N N 15 115.9 0.1 . 1 . . . . . . . . 5866 1 385 . 1 1 44 44 GLU H H 1 7.90 0.01 . 1 . . . . . . . . 5866 1 386 . 1 1 44 44 GLU HA H 1 4.64 0.01 . 1 . . . . . . . . 5866 1 387 . 1 1 44 44 GLU HB2 H 1 2.33 0.01 . 1 . . . . . . . . 5866 1 388 . 1 1 44 44 GLU HB3 H 1 2.33 0.01 . 1 . . . . . . . . 5866 1 389 . 1 1 44 44 GLU HG2 H 1 2.04 0.01 . 1 . . . . . . . . 5866 1 390 . 1 1 44 44 GLU HG3 H 1 2.04 0.01 . 1 . . . . . . . . 5866 1 391 . 1 1 44 44 GLU CA C 13 54.91 0.1 . 1 . . . . . . . . 5866 1 392 . 1 1 44 44 GLU CB C 13 36.7 0.1 . 1 . . . . . . . . 5866 1 393 . 1 1 44 44 GLU N N 15 123.1 0.1 . 1 . . . . . . . . 5866 1 394 . 1 1 45 45 THR H H 1 8.24 0.01 . 1 . . . . . . . . 5866 1 395 . 1 1 45 45 THR HA H 1 4.66 0.01 . 1 . . . . . . . . 5866 1 396 . 1 1 45 45 THR HB H 1 3.70 0.01 . 1 . . . . . . . . 5866 1 397 . 1 1 45 45 THR HG21 H 1 2.04 0.01 . 1 . . . . . . . . 5866 1 398 . 1 1 45 45 THR HG22 H 1 2.04 0.01 . 1 . . . . . . . . 5866 1 399 . 1 1 45 45 THR HG23 H 1 2.04 0.01 . 1 . . . . . . . . 5866 1 400 . 1 1 45 45 THR CA C 13 59.50 0.1 . 1 . . . . . . . . 5866 1 401 . 1 1 45 45 THR CB C 13 80.22 0.1 . 1 . . . . . . . . 5866 1 402 . 1 1 45 45 THR N N 15 114.9 0.1 . 1 . . . . . . . . 5866 1 403 . 1 1 46 46 PRO HA H 1 3.46 0.01 . 1 . . . . . . . . 5866 1 404 . 1 1 46 46 PRO HB2 H 1 1.56 0.01 . 2 . . . . . . . . 5866 1 405 . 1 1 46 46 PRO HB3 H 1 1.01 0.01 . 2 . . . . . . . . 5866 1 406 . 1 1 46 46 PRO HG2 H 1 1.32 0.01 . 2 . . . . . . . . 5866 1 407 . 1 1 46 46 PRO HG3 H 1 0.75 0.01 . 2 . . . . . . . . 5866 1 408 . 1 1 46 46 PRO CA C 13 65.89 0.1 . 1 . . . . . . . . 5866 1 409 . 1 1 46 46 PRO CB C 13 31.84 0.1 . 1 . . . . . . . . 5866 1 410 . 1 1 46 46 PRO CG C 13 28.5 0.1 . 1 . . . . . . . . 5866 1 411 . 1 1 47 47 GLU H H 1 8.94 0.01 . 1 . . . . . . . . 5866 1 412 . 1 1 47 47 GLU HA H 1 4.46 0.01 . 1 . . . . . . . . 5866 1 413 . 1 1 47 47 GLU CA C 13 59.62 0.1 . 1 . . . . . . . . 5866 1 414 . 1 1 47 47 GLU N N 15 118.5 0.1 . 1 . . . . . . . . 5866 1 415 . 1 1 48 48 GLN H H 1 7.56 0.01 . 1 . . . . . . . . 5866 1 416 . 1 1 48 48 GLN HA H 1 3.74 0.01 . 1 . . . . . . . . 5866 1 417 . 1 1 48 48 GLN HB2 H 1 1.90 0.01 . 1 . . . . . . . . 5866 1 418 . 1 1 48 48 GLN HB3 H 1 1.90 0.01 . 1 . . . . . . . . 5866 1 419 . 1 1 48 48 GLN HG2 H 1 2.28 0.01 . 1 . . . . . . . . 5866 1 420 . 1 1 48 48 GLN HG3 H 1 2.28 0.01 . 1 . . . . . . . . 5866 1 421 . 1 1 48 48 GLN HE21 H 1 7.47 0.01 . 1 . . . . . . . . 5866 1 422 . 1 1 48 48 GLN HE22 H 1 7.47 0.01 . 1 . . . . . . . . 5866 1 423 . 1 1 48 48 GLN CA C 13 58.30 0.1 . 1 . . . . . . . . 5866 1 424 . 1 1 48 48 GLN CB C 13 34.8 0.1 . 1 . . . . . . . . 5866 1 425 . 1 1 48 48 GLN N N 15 120.5 0.1 . 1 . . . . . . . . 5866 1 426 . 1 1 48 48 GLN NE2 N 15 112.8 0.1 . 1 . . . . . . . . 5866 1 427 . 1 1 49 49 ALA H H 1 8.29 0.01 . 1 . . . . . . . . 5866 1 428 . 1 1 49 49 ALA HA H 1 4.01 0.01 . 1 . . . . . . . . 5866 1 429 . 1 1 49 49 ALA HB1 H 1 1.30 0.01 . 1 . . . . . . . . 5866 1 430 . 1 1 49 49 ALA HB2 H 1 1.30 0.01 . 1 . . . . . . . . 5866 1 431 . 1 1 49 49 ALA HB3 H 1 1.30 0.01 . 1 . . . . . . . . 5866 1 432 . 1 1 49 49 ALA CA C 13 55.05 0.1 . 1 . . . . . . . . 5866 1 433 . 1 1 49 49 ALA CB C 13 20.7 0.1 . 1 . . . . . . . . 5866 1 434 . 1 1 49 49 ALA N N 15 123.1 0.1 . 1 . . . . . . . . 5866 1 435 . 1 1 50 50 VAL H H 1 7.50 0.01 . 1 . . . . . . . . 5866 1 436 . 1 1 50 50 VAL HA H 1 3.46 0.01 . 1 . . . . . . . . 5866 1 437 . 1 1 50 50 VAL HB H 1 1.88 0.01 . 1 . . . . . . . . 5866 1 438 . 1 1 50 50 VAL HG11 H 1 0.47 0.01 . 2 . . . . . . . . 5866 1 439 . 1 1 50 50 VAL HG12 H 1 0.47 0.01 . 2 . . . . . . . . 5866 1 440 . 1 1 50 50 VAL HG13 H 1 0.47 0.01 . 2 . . . . . . . . 5866 1 441 . 1 1 50 50 VAL HG21 H 1 -0.27 0.01 . 2 . . . . . . . . 5866 1 442 . 1 1 50 50 VAL HG22 H 1 -0.27 0.01 . 2 . . . . . . . . 5866 1 443 . 1 1 50 50 VAL HG23 H 1 -0.27 0.01 . 2 . . . . . . . . 5866 1 444 . 1 1 50 50 VAL CA C 13 65.27 0.1 . 1 . . . . . . . . 5866 1 445 . 1 1 50 50 VAL CB C 13 33.3 0.1 . 1 . . . . . . . . 5866 1 446 . 1 1 50 50 VAL CG1 C 13 23.6 0.1 . 2 . . . . . . . . 5866 1 447 . 1 1 50 50 VAL CG2 C 13 19.3 0.1 . 2 . . . . . . . . 5866 1 448 . 1 1 50 50 VAL N N 15 118.5 0.1 . 1 . . . . . . . . 5866 1 449 . 1 1 51 51 VAL H H 1 6.66 0.01 . 1 . . . . . . . . 5866 1 450 . 1 1 51 51 VAL HA H 1 3.02 0.01 . 1 . . . . . . . . 5866 1 451 . 1 1 51 51 VAL HB H 1 1.88 0.01 . 1 . . . . . . . . 5866 1 452 . 1 1 51 51 VAL HG11 H 1 0.75 0.01 . 1 . . . . . . . . 5866 1 453 . 1 1 51 51 VAL HG12 H 1 0.75 0.01 . 1 . . . . . . . . 5866 1 454 . 1 1 51 51 VAL HG13 H 1 0.75 0.01 . 1 . . . . . . . . 5866 1 455 . 1 1 51 51 VAL HG21 H 1 0.75 0.01 . 1 . . . . . . . . 5866 1 456 . 1 1 51 51 VAL HG22 H 1 0.75 0.01 . 1 . . . . . . . . 5866 1 457 . 1 1 51 51 VAL HG23 H 1 0.75 0.01 . 1 . . . . . . . . 5866 1 458 . 1 1 51 51 VAL CA C 13 66.98 0.1 . 1 . . . . . . . . 5866 1 459 . 1 1 51 51 VAL CB C 13 33.3 0.1 . 1 . . . . . . . . 5866 1 460 . 1 1 51 51 VAL CG1 C 13 21.7 0.1 . 1 . . . . . . . . 5866 1 461 . 1 1 51 51 VAL CG2 C 13 21.7 0.1 . 1 . . . . . . . . 5866 1 462 . 1 1 51 51 VAL N N 15 123.6 0.1 . 1 . . . . . . . . 5866 1 463 . 1 1 52 52 ARG H H 1 7.55 0.01 . 1 . . . . . . . . 5866 1 464 . 1 1 52 52 ARG HA H 1 4.02 0.01 . 1 . . . . . . . . 5866 1 465 . 1 1 52 52 ARG HB2 H 1 1.89 0.01 . 1 . . . . . . . . 5866 1 466 . 1 1 52 52 ARG HB3 H 1 1.89 0.01 . 1 . . . . . . . . 5866 1 467 . 1 1 52 52 ARG HG2 H 1 1.67 0.01 . 1 . . . . . . . . 5866 1 468 . 1 1 52 52 ARG HG3 H 1 1.67 0.01 . 1 . . . . . . . . 5866 1 469 . 1 1 52 52 ARG HD2 H 1 3.03 0.01 . 1 . . . . . . . . 5866 1 470 . 1 1 52 52 ARG HD3 H 1 3.03 0.01 . 1 . . . . . . . . 5866 1 471 . 1 1 52 52 ARG CA C 13 59.55 0.1 . 1 . . . . . . . . 5866 1 472 . 1 1 52 52 ARG CB C 13 32.8 0.1 . 1 . . . . . . . . 5866 1 473 . 1 1 52 52 ARG N N 15 120.5 0.1 . 1 . . . . . . . . 5866 1 474 . 1 1 53 53 GLU H H 1 9.01 0.01 . 1 . . . . . . . . 5866 1 475 . 1 1 53 53 GLU HA H 1 3.96 0.01 . 1 . . . . . . . . 5866 1 476 . 1 1 53 53 GLU HB2 H 1 1.79 0.01 . 1 . . . . . . . . 5866 1 477 . 1 1 53 53 GLU HB3 H 1 1.79 0.01 . 1 . . . . . . . . 5866 1 478 . 1 1 53 53 GLU CA C 13 58.94 0.1 . 1 . . . . . . . . 5866 1 479 . 1 1 53 53 GLU CB C 13 28.9 0.1 . 1 . . . . . . . . 5866 1 480 . 1 1 53 53 GLU N N 15 116.9 0.1 . 1 . . . . . . . . 5866 1 481 . 1 1 54 54 LEU H H 1 7.94 0.01 . 1 . . . . . . . . 5866 1 482 . 1 1 54 54 LEU HA H 1 3.90 0.01 . 1 . . . . . . . . 5866 1 483 . 1 1 54 54 LEU HB2 H 1 1.72 0.01 . 1 . . . . . . . . 5866 1 484 . 1 1 54 54 LEU HB3 H 1 1.72 0.01 . 1 . . . . . . . . 5866 1 485 . 1 1 54 54 LEU HG H 1 1.27 0.01 . 1 . . . . . . . . 5866 1 486 . 1 1 54 54 LEU HD11 H 1 0.61 0.01 . 2 . . . . . . . . 5866 1 487 . 1 1 54 54 LEU HD12 H 1 0.61 0.01 . 2 . . . . . . . . 5866 1 488 . 1 1 54 54 LEU HD13 H 1 0.61 0.01 . 2 . . . . . . . . 5866 1 489 . 1 1 54 54 LEU HD21 H 1 0.30 0.01 . 2 . . . . . . . . 5866 1 490 . 1 1 54 54 LEU HD22 H 1 0.30 0.01 . 2 . . . . . . . . 5866 1 491 . 1 1 54 54 LEU HD23 H 1 0.30 0.01 . 2 . . . . . . . . 5866 1 492 . 1 1 54 54 LEU CA C 13 58.93 0.1 . 1 . . . . . . . . 5866 1 493 . 1 1 54 54 LEU CB C 13 39.1 0.1 . 1 . . . . . . . . 5866 1 494 . 1 1 54 54 LEU CD1 C 13 25.1 0.1 . 1 . . . . . . . . 5866 1 495 . 1 1 54 54 LEU CD2 C 13 25.1 0.1 . 1 . . . . . . . . 5866 1 496 . 1 1 54 54 LEU N N 15 120.5 0.1 . 1 . . . . . . . . 5866 1 497 . 1 1 55 55 GLN H H 1 7.97 0.01 . 1 . . . . . . . . 5866 1 498 . 1 1 55 55 GLN HA H 1 3.89 0.01 . 1 . . . . . . . . 5866 1 499 . 1 1 55 55 GLN HB2 H 1 2.73 0.01 . 2 . . . . . . . . 5866 1 500 . 1 1 55 55 GLN HB3 H 1 2.39 0.01 . 2 . . . . . . . . 5866 1 501 . 1 1 55 55 GLN HG2 H 1 1.76 0.01 . 1 . . . . . . . . 5866 1 502 . 1 1 55 55 GLN HG3 H 1 1.76 0.01 . 1 . . . . . . . . 5866 1 503 . 1 1 55 55 GLN CA C 13 60.02 0.1 . 1 . . . . . . . . 5866 1 504 . 1 1 55 55 GLN CB C 13 35.2 0.1 . 1 . . . . . . . . 5866 1 505 . 1 1 55 55 GLN N N 15 124.1 0.1 . 1 . . . . . . . . 5866 1 506 . 1 1 56 56 GLU H H 1 8.31 0.01 . 1 . . . . . . . . 5866 1 507 . 1 1 56 56 GLU HA H 1 3.86 0.01 . 1 . . . . . . . . 5866 1 508 . 1 1 56 56 GLU HB2 H 1 2.44 0.01 . 1 . . . . . . . . 5866 1 509 . 1 1 56 56 GLU HB3 H 1 2.44 0.01 . 1 . . . . . . . . 5866 1 510 . 1 1 56 56 GLU HG2 H 1 2.17 0.01 . 1 . . . . . . . . 5866 1 511 . 1 1 56 56 GLU HG3 H 1 2.17 0.01 . 1 . . . . . . . . 5866 1 512 . 1 1 56 56 GLU CA C 13 59.35 0.1 . 1 . . . . . . . . 5866 1 513 . 1 1 56 56 GLU CB C 13 35.7 0.1 . 1 . . . . . . . . 5866 1 514 . 1 1 56 56 GLU N N 15 120.5 0.1 . 1 . . . . . . . . 5866 1 515 . 1 1 57 57 GLU H H 1 8.91 0.01 . 1 . . . . . . . . 5866 1 516 . 1 1 57 57 GLU HA H 1 4.09 0.01 . 1 . . . . . . . . 5866 1 517 . 1 1 57 57 GLU HB2 H 1 1.99 0.01 . 1 . . . . . . . . 5866 1 518 . 1 1 57 57 GLU HB3 H 1 1.99 0.01 . 1 . . . . . . . . 5866 1 519 . 1 1 57 57 GLU HG2 H 1 2.46 0.01 . 1 . . . . . . . . 5866 1 520 . 1 1 57 57 GLU HG3 H 1 2.46 0.01 . 1 . . . . . . . . 5866 1 521 . 1 1 57 57 GLU CA C 13 60.04 0.1 . 1 . . . . . . . . 5866 1 522 . 1 1 57 57 GLU CB C 13 30.9 0.1 . 1 . . . . . . . . 5866 1 523 . 1 1 57 57 GLU N N 15 114.8 0.1 . 1 . . . . . . . . 5866 1 524 . 1 1 58 58 VAL H H 1 7.36 0.01 . 1 . . . . . . . . 5866 1 525 . 1 1 58 58 VAL HA H 1 3.92 0.01 . 1 . . . . . . . . 5866 1 526 . 1 1 58 58 VAL HB H 1 1.97 0.01 . 1 . . . . . . . . 5866 1 527 . 1 1 58 58 VAL HG11 H 1 0.66 0.01 . 1 . . . . . . . . 5866 1 528 . 1 1 58 58 VAL HG12 H 1 0.66 0.01 . 1 . . . . . . . . 5866 1 529 . 1 1 58 58 VAL HG13 H 1 0.66 0.01 . 1 . . . . . . . . 5866 1 530 . 1 1 58 58 VAL HG21 H 1 0.66 0.01 . 1 . . . . . . . . 5866 1 531 . 1 1 58 58 VAL HG22 H 1 0.66 0.01 . 1 . . . . . . . . 5866 1 532 . 1 1 58 58 VAL HG23 H 1 0.66 0.01 . 1 . . . . . . . . 5866 1 533 . 1 1 58 58 VAL CA C 13 58.71 0.1 . 1 . . . . . . . . 5866 1 534 . 1 1 58 58 VAL CB C 13 30.8 0.1 . 1 . . . . . . . . 5866 1 535 . 1 1 58 58 VAL CG1 C 13 21.3 0.1 . 1 . . . . . . . . 5866 1 536 . 1 1 58 58 VAL CG2 C 13 21.3 0.1 . 1 . . . . . . . . 5866 1 537 . 1 1 58 58 VAL N N 15 106.6 0.1 . 1 . . . . . . . . 5866 1 538 . 1 1 59 59 GLY H H 1 7.12 0.01 . 1 . . . . . . . . 5866 1 539 . 1 1 59 59 GLY HA2 H 1 4.10 0.01 . 2 . . . . . . . . 5866 1 540 . 1 1 59 59 GLY HA3 H 1 3.91 0.01 . 2 . . . . . . . . 5866 1 541 . 1 1 59 59 GLY CA C 13 47.31 0.1 . 1 . . . . . . . . 5866 1 542 . 1 1 59 59 GLY N N 15 108.1 0.1 . 1 . . . . . . . . 5866 1 543 . 1 1 60 60 ILE H H 1 6.98 0.01 . 1 . . . . . . . . 5866 1 544 . 1 1 60 60 ILE HA H 1 5.25 0.01 . 1 . . . . . . . . 5866 1 545 . 1 1 60 60 ILE HB H 1 1.70 0.01 . 1 . . . . . . . . 5866 1 546 . 1 1 60 60 ILE HG21 H 1 0.36 0.01 . 1 . . . . . . . . 5866 1 547 . 1 1 60 60 ILE HG22 H 1 0.36 0.01 . 1 . . . . . . . . 5866 1 548 . 1 1 60 60 ILE HG23 H 1 0.36 0.01 . 1 . . . . . . . . 5866 1 549 . 1 1 60 60 ILE HD11 H 1 0.03 0.01 . 1 . . . . . . . . 5866 1 550 . 1 1 60 60 ILE HD12 H 1 0.03 0.01 . 1 . . . . . . . . 5866 1 551 . 1 1 60 60 ILE HD13 H 1 0.03 0.01 . 1 . . . . . . . . 5866 1 552 . 1 1 60 60 ILE CA C 13 58.28 0.1 . 1 . . . . . . . . 5866 1 553 . 1 1 60 60 ILE CB C 13 40.6 0.1 . 1 . . . . . . . . 5866 1 554 . 1 1 60 60 ILE CG2 C 13 18.8 0.1 . 1 . . . . . . . . 5866 1 555 . 1 1 60 60 ILE CD1 C 13 13.9 0.1 . 1 . . . . . . . . 5866 1 556 . 1 1 60 60 ILE N N 15 111.2 0.1 . 1 . . . . . . . . 5866 1 557 . 1 1 61 61 THR H H 1 8.31 0.01 . 1 . . . . . . . . 5866 1 558 . 1 1 61 61 THR HA H 1 4.67 0.01 . 1 . . . . . . . . 5866 1 559 . 1 1 61 61 THR HB H 1 4.04 0.01 . 1 . . . . . . . . 5866 1 560 . 1 1 61 61 THR HG21 H 1 1.08 0.01 . 1 . . . . . . . . 5866 1 561 . 1 1 61 61 THR HG22 H 1 1.08 0.01 . 1 . . . . . . . . 5866 1 562 . 1 1 61 61 THR HG23 H 1 1.08 0.01 . 1 . . . . . . . . 5866 1 563 . 1 1 61 61 THR CA C 13 58.96 0.1 . 1 . . . . . . . . 5866 1 564 . 1 1 61 61 THR CB C 13 70.1 0.1 . 1 . . . . . . . . 5866 1 565 . 1 1 61 61 THR CG2 C 13 18.5 0.1 . 1 . . . . . . . . 5866 1 566 . 1 1 61 61 THR N N 15 116.4 0.1 . 1 . . . . . . . . 5866 1 567 . 1 1 62 62 PRO HA H 1 4.38 0.01 . 1 . . . . . . . . 5866 1 568 . 1 1 62 62 PRO HB2 H 1 1.73 0.01 . 1 . . . . . . . . 5866 1 569 . 1 1 62 62 PRO HB3 H 1 1.73 0.01 . 1 . . . . . . . . 5866 1 570 . 1 1 62 62 PRO HG2 H 1 1.14 0.01 . 1 . . . . . . . . 5866 1 571 . 1 1 62 62 PRO HG3 H 1 1.14 0.01 . 1 . . . . . . . . 5866 1 572 . 1 1 62 62 PRO CA C 13 63.08 0.1 . 1 . . . . . . . . 5866 1 573 . 1 1 62 62 PRO CB C 13 33.8 0.1 . 1 . . . . . . . . 5866 1 574 . 1 1 63 63 GLN H H 1 9.12 0.01 . 1 . . . . . . . . 5866 1 575 . 1 1 63 63 GLN HA H 1 4.67 0.01 . 1 . . . . . . . . 5866 1 576 . 1 1 63 63 GLN HB2 H 1 2.34 0.01 . 1 . . . . . . . . 5866 1 577 . 1 1 63 63 GLN HB3 H 1 2.34 0.01 . 1 . . . . . . . . 5866 1 578 . 1 1 63 63 GLN HG2 H 1 0.98 0.01 . 2 . . . . . . . . 5866 1 579 . 1 1 63 63 GLN HG3 H 1 1.58 0.01 . 2 . . . . . . . . 5866 1 580 . 1 1 63 63 GLN HE21 H 1 7.28 0.01 . 2 . . . . . . . . 5866 1 581 . 1 1 63 63 GLN HE22 H 1 6.75 0.01 . 2 . . . . . . . . 5866 1 582 . 1 1 63 63 GLN CA C 13 56.35 0.1 . 1 . . . . . . . . 5866 1 583 . 1 1 63 63 GLN CB C 13 32.3 0.1 . 1 . . . . . . . . 5866 1 584 . 1 1 63 63 GLN N N 15 122.6 0.1 . 1 . . . . . . . . 5866 1 585 . 1 1 63 63 GLN NE2 N 15 113.3 0.1 . 1 . . . . . . . . 5866 1 586 . 1 1 64 64 HIS H H 1 8.08 0.01 . 1 . . . . . . . . 5866 1 587 . 1 1 64 64 HIS HA H 1 5.03 0.01 . 1 . . . . . . . . 5866 1 588 . 1 1 64 64 HIS HB2 H 1 3.28 0.01 . 2 . . . . . . . . 5866 1 589 . 1 1 64 64 HIS HB3 H 1 3.08 0.01 . 2 . . . . . . . . 5866 1 590 . 1 1 64 64 HIS CA C 13 55.46 0.1 . 1 . . . . . . . . 5866 1 591 . 1 1 64 64 HIS CB C 13 30.4 0.1 . 1 . . . . . . . . 5866 1 592 . 1 1 64 64 HIS N N 15 119.5 0.1 . 1 . . . . . . . . 5866 1 593 . 1 1 65 65 PHE H H 1 8.31 0.01 . 1 . . . . . . . . 5866 1 594 . 1 1 65 65 PHE HA H 1 5.94 0.01 . 1 . . . . . . . . 5866 1 595 . 1 1 65 65 PHE HB2 H 1 3.26 0.01 . 2 . . . . . . . . 5866 1 596 . 1 1 65 65 PHE HB3 H 1 3.06 0.01 . 2 . . . . . . . . 5866 1 597 . 1 1 65 65 PHE HD1 H 1 6.76 0.01 . 1 . . . . . . . . 5866 1 598 . 1 1 65 65 PHE HD2 H 1 6.76 0.01 . 1 . . . . . . . . 5866 1 599 . 1 1 65 65 PHE HE1 H 1 6.55 0.01 . 1 . . . . . . . . 5866 1 600 . 1 1 65 65 PHE HE2 H 1 6.55 0.01 . 1 . . . . . . . . 5866 1 601 . 1 1 65 65 PHE HZ H 1 6.93 0.01 . 1 . . . . . . . . 5866 1 602 . 1 1 65 65 PHE CA C 13 55.27 0.1 . 1 . . . . . . . . 5866 1 603 . 1 1 65 65 PHE CB C 13 42.0 0.1 . 1 . . . . . . . . 5866 1 604 . 1 1 65 65 PHE N N 15 125.1 0.1 . 1 . . . . . . . . 5866 1 605 . 1 1 66 66 SER H H 1 8.91 0.01 . 1 . . . . . . . . 5866 1 606 . 1 1 66 66 SER HA H 1 5.05 0.01 . 1 . . . . . . . . 5866 1 607 . 1 1 66 66 SER HB2 H 1 3.96 0.01 . 1 . . . . . . . . 5866 1 608 . 1 1 66 66 SER HB3 H 1 3.96 0.01 . 1 . . . . . . . . 5866 1 609 . 1 1 66 66 SER CA C 13 56.98 0.1 . 1 . . . . . . . . 5866 1 610 . 1 1 66 66 SER CB C 13 66.4 0.1 . 1 . . . . . . . . 5866 1 611 . 1 1 66 66 SER N N 15 114.3 0.1 . 1 . . . . . . . . 5866 1 612 . 1 1 67 67 LEU H H 1 9.33 0.01 . 1 . . . . . . . . 5866 1 613 . 1 1 67 67 LEU HA H 1 3.60 0.01 . 1 . . . . . . . . 5866 1 614 . 1 1 67 67 LEU HB2 H 1 1.68 0.01 . 2 . . . . . . . . 5866 1 615 . 1 1 67 67 LEU HB3 H 1 1.46 0.01 . 2 . . . . . . . . 5866 1 616 . 1 1 67 67 LEU HG H 1 0.96 0.01 . 1 . . . . . . . . 5866 1 617 . 1 1 67 67 LEU HD11 H 1 0.73 0.01 . 2 . . . . . . . . 5866 1 618 . 1 1 67 67 LEU HD12 H 1 0.73 0.01 . 2 . . . . . . . . 5866 1 619 . 1 1 67 67 LEU HD13 H 1 0.73 0.01 . 2 . . . . . . . . 5866 1 620 . 1 1 67 67 LEU HD21 H 1 0.15 0.01 . 2 . . . . . . . . 5866 1 621 . 1 1 67 67 LEU HD22 H 1 0.15 0.01 . 2 . . . . . . . . 5866 1 622 . 1 1 67 67 LEU HD23 H 1 0.15 0.01 . 2 . . . . . . . . 5866 1 623 . 1 1 67 67 LEU CA C 13 56.53 0.1 . 1 . . . . . . . . 5866 1 624 . 1 1 67 67 LEU CB C 13 40.3 0.1 . 1 . . . . . . . . 5866 1 625 . 1 1 67 67 LEU CD1 C 13 27.0 0.1 . 2 . . . . . . . . 5866 1 626 . 1 1 67 67 LEU CD2 C 13 23.1 0.1 . 2 . . . . . . . . 5866 1 627 . 1 1 67 67 LEU N N 15 128.7 0.1 . 1 . . . . . . . . 5866 1 628 . 1 1 68 68 PHE H H 1 9.54 0.01 . 1 . . . . . . . . 5866 1 629 . 1 1 68 68 PHE HA H 1 4.53 0.01 . 1 . . . . . . . . 5866 1 630 . 1 1 68 68 PHE HB2 H 1 3.06 0.01 . 2 . . . . . . . . 5866 1 631 . 1 1 68 68 PHE HB3 H 1 2.67 0.01 . 2 . . . . . . . . 5866 1 632 . 1 1 68 68 PHE HD1 H 1 7.04 0.01 . 1 . . . . . . . . 5866 1 633 . 1 1 68 68 PHE HD2 H 1 7.04 0.01 . 1 . . . . . . . . 5866 1 634 . 1 1 68 68 PHE HE1 H 1 7.31 0.01 . 1 . . . . . . . . 5866 1 635 . 1 1 68 68 PHE HE2 H 1 7.31 0.01 . 1 . . . . . . . . 5866 1 636 . 1 1 68 68 PHE HZ H 1 6.87 0.01 . 1 . . . . . . . . 5866 1 637 . 1 1 68 68 PHE CA C 13 59.88 0.1 . 1 . . . . . . . . 5866 1 638 . 1 1 68 68 PHE CB C 13 42.5 0.1 . 1 . . . . . . . . 5866 1 639 . 1 1 68 68 PHE N N 15 135.4 0.1 . 1 . . . . . . . . 5866 1 640 . 1 1 69 69 GLU H H 1 7.93 0.01 . 1 . . . . . . . . 5866 1 641 . 1 1 69 69 GLU HA H 1 4.31 0.01 . 1 . . . . . . . . 5866 1 642 . 1 1 69 69 GLU HB2 H 1 1.91 0.01 . 1 . . . . . . . . 5866 1 643 . 1 1 69 69 GLU HB3 H 1 1.91 0.01 . 1 . . . . . . . . 5866 1 644 . 1 1 69 69 GLU HG2 H 1 1.72 0.01 . 2 . . . . . . . . 5866 1 645 . 1 1 69 69 GLU HG3 H 1 1.38 0.01 . 2 . . . . . . . . 5866 1 646 . 1 1 69 69 GLU CA C 13 55.55 0.1 . 1 . . . . . . . . 5866 1 647 . 1 1 69 69 GLU CB C 13 32.8 0.1 . 1 . . . . . . . . 5866 1 648 . 1 1 69 69 GLU N N 15 117.4 0.1 . 1 . . . . . . . . 5866 1 649 . 1 1 70 70 LYS H H 1 8.81 0.01 . 1 . . . . . . . . 5866 1 650 . 1 1 70 70 LYS HA H 1 5.27 0.01 . 1 . . . . . . . . 5866 1 651 . 1 1 70 70 LYS HB2 H 1 1.37 0.01 . 1 . . . . . . . . 5866 1 652 . 1 1 70 70 LYS HB3 H 1 1.37 0.01 . 1 . . . . . . . . 5866 1 653 . 1 1 70 70 LYS HG2 H 1 1.04 0.01 . 1 . . . . . . . . 5866 1 654 . 1 1 70 70 LYS HG3 H 1 1.04 0.01 . 1 . . . . . . . . 5866 1 655 . 1 1 70 70 LYS CA C 13 55.24 0.1 . 1 . . . . . . . . 5866 1 656 . 1 1 70 70 LYS CB C 13 34.7 0.1 . 1 . . . . . . . . 5866 1 657 . 1 1 70 70 LYS N N 15 129.8 0.1 . 1 . . . . . . . . 5866 1 658 . 1 1 71 71 LEU H H 1 8.94 0.01 . 1 . . . . . . . . 5866 1 659 . 1 1 71 71 LEU HA H 1 4.80 0.01 . 1 . . . . . . . . 5866 1 660 . 1 1 71 71 LEU HB2 H 1 1.67 0.01 . 1 . . . . . . . . 5866 1 661 . 1 1 71 71 LEU HB3 H 1 1.67 0.01 . 1 . . . . . . . . 5866 1 662 . 1 1 71 71 LEU HD11 H 1 0.98 0.01 . 1 . . . . . . . . 5866 1 663 . 1 1 71 71 LEU HD12 H 1 0.98 0.01 . 1 . . . . . . . . 5866 1 664 . 1 1 71 71 LEU HD13 H 1 0.98 0.01 . 1 . . . . . . . . 5866 1 665 . 1 1 71 71 LEU HD21 H 1 0.98 0.01 . 1 . . . . . . . . 5866 1 666 . 1 1 71 71 LEU HD22 H 1 0.98 0.01 . 1 . . . . . . . . 5866 1 667 . 1 1 71 71 LEU HD23 H 1 0.98 0.01 . 1 . . . . . . . . 5866 1 668 . 1 1 71 71 LEU CA C 13 53.75 0.1 . 1 . . . . . . . . 5866 1 669 . 1 1 71 71 LEU CB C 13 46.4 0.1 . 1 . . . . . . . . 5866 1 670 . 1 1 71 71 LEU CD1 C 13 26.1 0.1 . 1 . . . . . . . . 5866 1 671 . 1 1 71 71 LEU CD2 C 13 26.1 0.1 . 1 . . . . . . . . 5866 1 672 . 1 1 71 71 LEU N N 15 127.2 0.1 . 1 . . . . . . . . 5866 1 673 . 1 1 72 72 GLU H H 1 8.49 0.01 . 1 . . . . . . . . 5866 1 674 . 1 1 72 72 GLU HA H 1 5.27 0.01 . 1 . . . . . . . . 5866 1 675 . 1 1 72 72 GLU HB2 H 1 2.29 0.01 . 1 . . . . . . . . 5866 1 676 . 1 1 72 72 GLU HB3 H 1 2.29 0.01 . 1 . . . . . . . . 5866 1 677 . 1 1 72 72 GLU HG2 H 1 1.80 0.01 . 1 . . . . . . . . 5866 1 678 . 1 1 72 72 GLU HG3 H 1 1.80 0.01 . 1 . . . . . . . . 5866 1 679 . 1 1 72 72 GLU CA C 13 54.35 0.1 . 1 . . . . . . . . 5866 1 680 . 1 1 72 72 GLU CB C 13 35.7 0.1 . 1 . . . . . . . . 5866 1 681 . 1 1 72 72 GLU CG C 13 32.33 0.1 . 1 . . . . . . . . 5866 1 682 . 1 1 72 72 GLU N N 15 121.5 0.1 . 1 . . . . . . . . 5866 1 683 . 1 1 73 73 TYR H H 1 9.16 0.01 . 1 . . . . . . . . 5866 1 684 . 1 1 73 73 TYR HA H 1 4.31 0.01 . 1 . . . . . . . . 5866 1 685 . 1 1 73 73 TYR HB2 H 1 2.49 0.01 . 1 . . . . . . . . 5866 1 686 . 1 1 73 73 TYR HB3 H 1 2.49 0.01 . 1 . . . . . . . . 5866 1 687 . 1 1 73 73 TYR HD1 H 1 6.47 0.01 . 1 . . . . . . . . 5866 1 688 . 1 1 73 73 TYR HD2 H 1 6.47 0.01 . 1 . . . . . . . . 5866 1 689 . 1 1 73 73 TYR HE1 H 1 6.16 0.01 . 1 . . . . . . . . 5866 1 690 . 1 1 73 73 TYR HE2 H 1 6.16 0.01 . 1 . . . . . . . . 5866 1 691 . 1 1 73 73 TYR CA C 13 58.73 0.1 . 1 . . . . . . . . 5866 1 692 . 1 1 73 73 TYR CB C 13 43.0 0.1 . 1 . . . . . . . . 5866 1 693 . 1 1 73 73 TYR N N 15 124.6 0.1 . 1 . . . . . . . . 5866 1 694 . 1 1 74 74 GLU H H 1 7.63 0.01 . 1 . . . . . . . . 5866 1 695 . 1 1 74 74 GLU HA H 1 4.71 0.01 . 1 . . . . . . . . 5866 1 696 . 1 1 74 74 GLU HB2 H 1 2.05 0.01 . 1 . . . . . . . . 5866 1 697 . 1 1 74 74 GLU HB3 H 1 2.05 0.01 . 1 . . . . . . . . 5866 1 698 . 1 1 74 74 GLU HG2 H 1 1.91 0.01 . 2 . . . . . . . . 5866 1 699 . 1 1 74 74 GLU HG3 H 1 1.60 0.01 . 2 . . . . . . . . 5866 1 700 . 1 1 74 74 GLU CA C 13 55.71 0.1 . 1 . . . . . . . . 5866 1 701 . 1 1 74 74 GLU N N 15 128.7 0.1 . 1 . . . . . . . . 5866 1 702 . 1 1 75 75 PHE H H 1 8.73 0.01 . 1 . . . . . . . . 5866 1 703 . 1 1 75 75 PHE HA H 1 4.99 0.01 . 1 . . . . . . . . 5866 1 704 . 1 1 75 75 PHE HB2 H 1 3.73 0.01 . 2 . . . . . . . . 5866 1 705 . 1 1 75 75 PHE HB3 H 1 3.24 0.01 . 2 . . . . . . . . 5866 1 706 . 1 1 75 75 PHE HD1 H 1 7.54 0.01 . 1 . . . . . . . . 5866 1 707 . 1 1 75 75 PHE HD2 H 1 7.54 0.01 . 1 . . . . . . . . 5866 1 708 . 1 1 75 75 PHE HE1 H 1 7.61 0.01 . 1 . . . . . . . . 5866 1 709 . 1 1 75 75 PHE HE2 H 1 7.61 0.01 . 1 . . . . . . . . 5866 1 710 . 1 1 75 75 PHE HZ H 1 7.67 0.01 . 1 . . . . . . . . 5866 1 711 . 1 1 75 75 PHE CA C 13 57.44 0.1 . 1 . . . . . . . . 5866 1 712 . 1 1 75 75 PHE CB C 13 39.6 0.1 . 1 . . . . . . . . 5866 1 713 . 1 1 75 75 PHE N N 15 126.7 0.1 . 1 . . . . . . . . 5866 1 714 . 1 1 76 76 PRO HA H 1 4.45 0.01 . 1 . . . . . . . . 5866 1 715 . 1 1 76 76 PRO HB2 H 1 2.39 0.01 . 2 . . . . . . . . 5866 1 716 . 1 1 76 76 PRO HB3 H 1 2.24 0.01 . 2 . . . . . . . . 5866 1 717 . 1 1 76 76 PRO HG2 H 1 1.92 0.01 . 1 . . . . . . . . 5866 1 718 . 1 1 76 76 PRO HG3 H 1 1.92 0.01 . 1 . . . . . . . . 5866 1 719 . 1 1 76 76 PRO HD2 H 1 4.13 0.01 . 2 . . . . . . . . 5866 1 720 . 1 1 76 76 PRO HD3 H 1 3.68 0.01 . 2 . . . . . . . . 5866 1 721 . 1 1 76 76 PRO CA C 13 65.51 0.1 . 1 . . . . . . . . 5866 1 722 . 1 1 76 76 PRO CB C 13 31.8 0.1 . 1 . . . . . . . . 5866 1 723 . 1 1 76 76 PRO CG C 13 31.8 0.1 . 1 . . . . . . . . 5866 1 724 . 1 1 77 77 ASP H H 1 8.05 0.01 . 1 . . . . . . . . 5866 1 725 . 1 1 77 77 ASP HA H 1 4.56 0.01 . 1 . . . . . . . . 5866 1 726 . 1 1 77 77 ASP HB2 H 1 3.04 0.01 . 1 . . . . . . . . 5866 1 727 . 1 1 77 77 ASP HB3 H 1 3.04 0.01 . 1 . . . . . . . . 5866 1 728 . 1 1 77 77 ASP CA C 13 52.41 0.1 . 1 . . . . . . . . 5866 1 729 . 1 1 77 77 ASP N N 15 110.7 0.1 . 1 . . . . . . . . 5866 1 730 . 1 1 78 78 ARG H H 1 7.39 0.01 . 1 . . . . . . . . 5866 1 731 . 1 1 78 78 ARG HA H 1 4.97 0.01 . 1 . . . . . . . . 5866 1 732 . 1 1 78 78 ARG HB2 H 1 2.08 0.01 . 1 . . . . . . . . 5866 1 733 . 1 1 78 78 ARG HB3 H 1 2.08 0.01 . 1 . . . . . . . . 5866 1 734 . 1 1 78 78 ARG HG2 H 1 1.82 0.01 . 1 . . . . . . . . 5866 1 735 . 1 1 78 78 ARG HG3 H 1 1.53 0.01 . 1 . . . . . . . . 5866 1 736 . 1 1 78 78 ARG CA C 13 56.10 0.1 . 1 . . . . . . . . 5866 1 737 . 1 1 78 78 ARG CB C 13 32.3 0.1 . 1 . . . . . . . . 5866 1 738 . 1 1 78 78 ARG N N 15 117.9 0.1 . 1 . . . . . . . . 5866 1 739 . 1 1 79 79 HIS H H 1 9.19 0.01 . 1 . . . . . . . . 5866 1 740 . 1 1 79 79 HIS HA H 1 5.18 0.01 . 1 . . . . . . . . 5866 1 741 . 1 1 79 79 HIS HB2 H 1 1.68 0.01 . 1 . . . . . . . . 5866 1 742 . 1 1 79 79 HIS HB3 H 1 1.68 0.01 . 1 . . . . . . . . 5866 1 743 . 1 1 79 79 HIS CA C 13 55.25 0.1 . 1 . . . . . . . . 5866 1 744 . 1 1 79 79 HIS CB C 13 30.9 0.1 . 1 . . . . . . . . 5866 1 745 . 1 1 79 79 HIS N N 15 125.1 0.1 . 1 . . . . . . . . 5866 1 746 . 1 1 80 80 ILE H H 1 8.97 0.01 . 1 . . . . . . . . 5866 1 747 . 1 1 80 80 ILE HA H 1 5.41 0.01 . 1 . . . . . . . . 5866 1 748 . 1 1 80 80 ILE HB H 1 1.68 0.01 . 1 . . . . . . . . 5866 1 749 . 1 1 80 80 ILE HG12 H 1 1.28 0.01 . 2 . . . . . . . . 5866 1 750 . 1 1 80 80 ILE HG13 H 1 1.82 0.01 . 2 . . . . . . . . 5866 1 751 . 1 1 80 80 ILE HG21 H 1 1.18 0.01 . 1 . . . . . . . . 5866 1 752 . 1 1 80 80 ILE HG22 H 1 1.18 0.01 . 1 . . . . . . . . 5866 1 753 . 1 1 80 80 ILE HG23 H 1 1.18 0.01 . 1 . . . . . . . . 5866 1 754 . 1 1 80 80 ILE HD11 H 1 0.96 0.01 . 1 . . . . . . . . 5866 1 755 . 1 1 80 80 ILE HD12 H 1 0.96 0.01 . 1 . . . . . . . . 5866 1 756 . 1 1 80 80 ILE HD13 H 1 0.96 0.01 . 1 . . . . . . . . 5866 1 757 . 1 1 80 80 ILE CA C 13 59.38 0.1 . 1 . . . . . . . . 5866 1 758 . 1 1 80 80 ILE CB C 13 41.5 0.1 . 1 . . . . . . . . 5866 1 759 . 1 1 80 80 ILE CG2 C 13 21.9 0.1 . 1 . . . . . . . . 5866 1 760 . 1 1 80 80 ILE CD1 C 13 18.8 0.1 . 1 . . . . . . . . 5866 1 761 . 1 1 80 80 ILE N N 15 125.7 0.1 . 1 . . . . . . . . 5866 1 762 . 1 1 81 81 THR H H 1 8.43 0.01 . 1 . . . . . . . . 5866 1 763 . 1 1 81 81 THR HA H 1 4.84 0.01 . 1 . . . . . . . . 5866 1 764 . 1 1 81 81 THR HB H 1 4.03 0.01 . 1 . . . . . . . . 5866 1 765 . 1 1 81 81 THR HG21 H 1 1.33 0.01 . 1 . . . . . . . . 5866 1 766 . 1 1 81 81 THR HG22 H 1 1.33 0.01 . 1 . . . . . . . . 5866 1 767 . 1 1 81 81 THR HG23 H 1 1.33 0.01 . 1 . . . . . . . . 5866 1 768 . 1 1 81 81 THR CA C 13 62.42 0.1 . 1 . . . . . . . . 5866 1 769 . 1 1 81 81 THR CB C 13 70.2 0.1 . 1 . . . . . . . . 5866 1 770 . 1 1 81 81 THR N N 15 124.6 0.1 . 1 . . . . . . . . 5866 1 771 . 1 1 82 82 LEU H H 1 9.47 0.01 . 1 . . . . . . . . 5866 1 772 . 1 1 82 82 LEU HA H 1 4.84 0.01 . 1 . . . . . . . . 5866 1 773 . 1 1 82 82 LEU HB2 H 1 1.42 0.01 . 2 . . . . . . . . 5866 1 774 . 1 1 82 82 LEU HB3 H 1 1.73 0.01 . 2 . . . . . . . . 5866 1 775 . 1 1 82 82 LEU HG H 1 0.74 0.01 . 1 . . . . . . . . 5866 1 776 . 1 1 82 82 LEU HD11 H 1 0.97 0.01 . 2 . . . . . . . . 5866 1 777 . 1 1 82 82 LEU HD12 H 1 0.97 0.01 . 2 . . . . . . . . 5866 1 778 . 1 1 82 82 LEU HD13 H 1 0.97 0.01 . 2 . . . . . . . . 5866 1 779 . 1 1 82 82 LEU HD21 H 1 0.24 0.01 . 2 . . . . . . . . 5866 1 780 . 1 1 82 82 LEU HD22 H 1 0.24 0.01 . 2 . . . . . . . . 5866 1 781 . 1 1 82 82 LEU HD23 H 1 0.24 0.01 . 2 . . . . . . . . 5866 1 782 . 1 1 82 82 LEU CA C 13 54.86 0.1 . 1 . . . . . . . . 5866 1 783 . 1 1 82 82 LEU CB C 13 45.9 0.1 . 1 . . . . . . . . 5866 1 784 . 1 1 82 82 LEU CD1 C 13 25.6 0.1 . 2 . . . . . . . . 5866 1 785 . 1 1 82 82 LEU CD2 C 13 16.4 0.1 . 2 . . . . . . . . 5866 1 786 . 1 1 82 82 LEU N N 15 130.8 0.1 . 1 . . . . . . . . 5866 1 787 . 1 1 83 83 TRP H H 1 9.17 0.01 . 1 . . . . . . . . 5866 1 788 . 1 1 83 83 TRP HA H 1 4.43 0.01 . 1 . . . . . . . . 5866 1 789 . 1 1 83 83 TRP HB2 H 1 3.39 0.01 . 2 . . . . . . . . 5866 1 790 . 1 1 83 83 TRP HB3 H 1 2.88 0.01 . 2 . . . . . . . . 5866 1 791 . 1 1 83 83 TRP CA C 13 56.35 0.1 . 1 . . . . . . . . 5866 1 792 . 1 1 83 83 TRP N N 15 125.7 0.1 . 1 . . . . . . . . 5866 1 793 . 1 1 84 84 PHE H H 1 9.16 0.01 . 1 . . . . . . . . 5866 1 794 . 1 1 84 84 PHE HA H 1 4.81 0.01 . 1 . . . . . . . . 5866 1 795 . 1 1 84 84 PHE HB2 H 1 3.38 0.01 . 2 . . . . . . . . 5866 1 796 . 1 1 84 84 PHE HB3 H 1 2.54 0.01 . 2 . . . . . . . . 5866 1 797 . 1 1 84 84 PHE HD1 H 1 6.97 0.01 . 1 . . . . . . . . 5866 1 798 . 1 1 84 84 PHE HD2 H 1 6.97 0.01 . 1 . . . . . . . . 5866 1 799 . 1 1 84 84 PHE HE1 H 1 7.24 0.01 . 1 . . . . . . . . 5866 1 800 . 1 1 84 84 PHE HE2 H 1 7.24 0.01 . 1 . . . . . . . . 5866 1 801 . 1 1 84 84 PHE HZ H 1 7.09 0.01 . 1 . . . . . . . . 5866 1 802 . 1 1 84 84 PHE CA C 13 56.33 0.1 . 1 . . . . . . . . 5866 1 803 . 1 1 84 84 PHE N N 15 122.1 0.1 . 1 . . . . . . . . 5866 1 804 . 1 1 85 85 TRP H H 1 9.30 0.01 . 1 . . . . . . . . 5866 1 805 . 1 1 85 85 TRP HA H 1 5.12 0.01 . 1 . . . . . . . . 5866 1 806 . 1 1 85 85 TRP HB2 H 1 3.22 0.01 . 2 . . . . . . . . 5866 1 807 . 1 1 85 85 TRP HB3 H 1 3.04 0.01 . 2 . . . . . . . . 5866 1 808 . 1 1 85 85 TRP HE3 H 1 7.46 0.01 . 1 . . . . . . . . 5866 1 809 . 1 1 85 85 TRP HZ2 H 1 6.95 0.01 . 1 . . . . . . . . 5866 1 810 . 1 1 85 85 TRP HZ3 H 1 7.28 0.01 . 1 . . . . . . . . 5866 1 811 . 1 1 85 85 TRP HH2 H 1 7.17 0.01 . 1 . . . . . . . . 5866 1 812 . 1 1 85 85 TRP CA C 13 56.12 0.1 . 1 . . . . . . . . 5866 1 813 . 1 1 85 85 TRP CB C 13 32.8 0.1 . 1 . . . . . . . . 5866 1 814 . 1 1 85 85 TRP N N 15 127.7 0.1 . 1 . . . . . . . . 5866 1 815 . 1 1 86 86 LEU H H 1 10.01 0.01 . 1 . . . . . . . . 5866 1 816 . 1 1 86 86 LEU HA H 1 4.77 0.01 . 1 . . . . . . . . 5866 1 817 . 1 1 86 86 LEU HB2 H 1 2.27 0.01 . 1 . . . . . . . . 5866 1 818 . 1 1 86 86 LEU HB3 H 1 2.27 0.01 . 1 . . . . . . . . 5866 1 819 . 1 1 86 86 LEU HG H 1 1.67 0.01 . 1 . . . . . . . . 5866 1 820 . 1 1 86 86 LEU HD11 H 1 1.03 0.01 . 2 . . . . . . . . 5866 1 821 . 1 1 86 86 LEU HD12 H 1 1.03 0.01 . 2 . . . . . . . . 5866 1 822 . 1 1 86 86 LEU HD13 H 1 1.03 0.01 . 2 . . . . . . . . 5866 1 823 . 1 1 86 86 LEU HD21 H 1 0.57 0.01 . 2 . . . . . . . . 5866 1 824 . 1 1 86 86 LEU HD22 H 1 0.57 0.01 . 2 . . . . . . . . 5866 1 825 . 1 1 86 86 LEU HD23 H 1 0.57 0.01 . 2 . . . . . . . . 5866 1 826 . 1 1 86 86 LEU CA C 13 55.04 0.1 . 1 . . . . . . . . 5866 1 827 . 1 1 86 86 LEU CB C 13 38.1 0.1 . 1 . . . . . . . . 5866 1 828 . 1 1 86 86 LEU N N 15 129.3 0.1 . 1 . . . . . . . . 5866 1 829 . 1 1 87 87 VAL H H 1 9.88 0.01 . 1 . . . . . . . . 5866 1 830 . 1 1 87 87 VAL HA H 1 4.62 0.01 . 1 . . . . . . . . 5866 1 831 . 1 1 87 87 VAL HB H 1 2.13 0.01 . 1 . . . . . . . . 5866 1 832 . 1 1 87 87 VAL HG11 H 1 1.13 0.01 . 2 . . . . . . . . 5866 1 833 . 1 1 87 87 VAL HG12 H 1 1.13 0.01 . 2 . . . . . . . . 5866 1 834 . 1 1 87 87 VAL HG13 H 1 1.13 0.01 . 2 . . . . . . . . 5866 1 835 . 1 1 87 87 VAL HG21 H 1 0.73 0.01 . 2 . . . . . . . . 5866 1 836 . 1 1 87 87 VAL HG22 H 1 0.73 0.01 . 2 . . . . . . . . 5866 1 837 . 1 1 87 87 VAL HG23 H 1 0.73 0.01 . 2 . . . . . . . . 5866 1 838 . 1 1 87 87 VAL CA C 13 62.25 0.1 . 1 . . . . . . . . 5866 1 839 . 1 1 87 87 VAL CB C 13 31.8 0.1 . 1 . . . . . . . . 5866 1 840 . 1 1 87 87 VAL CG1 C 13 23.1 0.1 . 2 . . . . . . . . 5866 1 841 . 1 1 87 87 VAL CG2 C 13 20.2 0.1 . 2 . . . . . . . . 5866 1 842 . 1 1 87 87 VAL N N 15 133.4 0.1 . 1 . . . . . . . . 5866 1 843 . 1 1 88 88 GLU H H 1 8.52 0.01 . 1 . . . . . . . . 5866 1 844 . 1 1 88 88 GLU HA H 1 5.23 0.01 . 1 . . . . . . . . 5866 1 845 . 1 1 88 88 GLU HB2 H 1 2.28 0.01 . 1 . . . . . . . . 5866 1 846 . 1 1 88 88 GLU HB3 H 1 2.28 0.01 . 1 . . . . . . . . 5866 1 847 . 1 1 88 88 GLU HG2 H 1 1.93 0.01 . 1 . . . . . . . . 5866 1 848 . 1 1 88 88 GLU HG3 H 1 1.93 0.01 . 1 . . . . . . . . 5866 1 849 . 1 1 88 88 GLU CA C 13 56.96 0.1 . 1 . . . . . . . . 5866 1 850 . 1 1 88 88 GLU CB C 13 33.3 0.1 . 1 . . . . . . . . 5866 1 851 . 1 1 88 88 GLU N N 15 125.1 0.1 . 1 . . . . . . . . 5866 1 852 . 1 1 89 89 ARG H H 1 8.21 0.01 . 1 . . . . . . . . 5866 1 853 . 1 1 89 89 ARG HA H 1 4.42 0.01 . 1 . . . . . . . . 5866 1 854 . 1 1 89 89 ARG HB2 H 1 1.76 0.01 . 1 . . . . . . . . 5866 1 855 . 1 1 89 89 ARG HB3 H 1 1.76 0.01 . 1 . . . . . . . . 5866 1 856 . 1 1 89 89 ARG HG2 H 1 1.57 0.01 . 1 . . . . . . . . 5866 1 857 . 1 1 89 89 ARG HG3 H 1 1.57 0.01 . 1 . . . . . . . . 5866 1 858 . 1 1 89 89 ARG CA C 13 55.64 0.1 . 1 . . . . . . . . 5866 1 859 . 1 1 89 89 ARG CB C 13 34.3 0.1 . 1 . . . . . . . . 5866 1 860 . 1 1 89 89 ARG N N 15 119.0 0.1 . 1 . . . . . . . . 5866 1 861 . 1 1 90 90 TRP H H 1 8.46 0.01 . 1 . . . . . . . . 5866 1 862 . 1 1 90 90 TRP HA H 1 5.11 0.01 . 1 . . . . . . . . 5866 1 863 . 1 1 90 90 TRP HB2 H 1 3.11 0.01 . 2 . . . . . . . . 5866 1 864 . 1 1 90 90 TRP HB3 H 1 2.68 0.01 . 2 . . . . . . . . 5866 1 865 . 1 1 90 90 TRP HE3 H 1 7.04 0.01 . 1 . . . . . . . . 5866 1 866 . 1 1 90 90 TRP HZ2 H 1 7.81 0.01 . 1 . . . . . . . . 5866 1 867 . 1 1 90 90 TRP HZ3 H 1 7.30 0.01 . 1 . . . . . . . . 5866 1 868 . 1 1 90 90 TRP HH2 H 1 6.96 0.01 . 1 . . . . . . . . 5866 1 869 . 1 1 90 90 TRP CA C 13 57.34 0.1 . 1 . . . . . . . . 5866 1 870 . 1 1 90 90 TRP CB C 13 32.3 0.1 . 1 . . . . . . . . 5866 1 871 . 1 1 90 90 TRP N N 15 127.2 0.1 . 1 . . . . . . . . 5866 1 872 . 1 1 91 91 GLU H H 1 8.45 0.01 . 1 . . . . . . . . 5866 1 873 . 1 1 91 91 GLU HA H 1 4.69 0.01 . 1 . . . . . . . . 5866 1 874 . 1 1 91 91 GLU HB2 H 1 2.26 0.01 . 1 . . . . . . . . 5866 1 875 . 1 1 91 91 GLU HB3 H 1 2.26 0.01 . 1 . . . . . . . . 5866 1 876 . 1 1 91 91 GLU HG2 H 1 1.99 0.01 . 1 . . . . . . . . 5866 1 877 . 1 1 91 91 GLU HG3 H 1 1.99 0.01 . 1 . . . . . . . . 5866 1 878 . 1 1 91 91 GLU CA C 13 55.23 0.1 . 1 . . . . . . . . 5866 1 879 . 1 1 91 91 GLU CB C 13 36.7 0.1 . 1 . . . . . . . . 5866 1 880 . 1 1 91 91 GLU N N 15 121.5 0.1 . 1 . . . . . . . . 5866 1 881 . 1 1 92 92 GLY H H 1 8.71 0.01 . 1 . . . . . . . . 5866 1 882 . 1 1 92 92 GLY HA2 H 1 4.61 0.01 . 2 . . . . . . . . 5866 1 883 . 1 1 92 92 GLY HA3 H 1 3.90 0.01 . 2 . . . . . . . . 5866 1 884 . 1 1 92 92 GLY CA C 13 43.93 0.1 . 1 . . . . . . . . 5866 1 885 . 1 1 92 92 GLY N N 15 115.9 0.1 . 1 . . . . . . . . 5866 1 886 . 1 1 93 93 GLU H H 1 7.97 0.01 . 1 . . . . . . . . 5866 1 887 . 1 1 93 93 GLU HA H 1 5.25 0.01 . 1 . . . . . . . . 5866 1 888 . 1 1 93 93 GLU HB2 H 1 2.05 0.01 . 2 . . . . . . . . 5866 1 889 . 1 1 93 93 GLU HB3 H 1 1.91 0.01 . 2 . . . . . . . . 5866 1 890 . 1 1 93 93 GLU HG2 H 1 2.36 0.01 . 1 . . . . . . . . 5866 1 891 . 1 1 93 93 GLU HG3 H 1 2.36 0.01 . 1 . . . . . . . . 5866 1 892 . 1 1 93 93 GLU CA C 13 52.45 0.1 . 1 . . . . . . . . 5866 1 893 . 1 1 93 93 GLU CB C 13 31.3 0.1 . 1 . . . . . . . . 5866 1 894 . 1 1 93 93 GLU N N 15 120.5 0.1 . 1 . . . . . . . . 5866 1 895 . 1 1 94 94 PRO HA H 1 4.62 0.01 . 1 . . . . . . . . 5866 1 896 . 1 1 94 94 PRO HB2 H 1 2.74 0.01 . 2 . . . . . . . . 5866 1 897 . 1 1 94 94 PRO HB3 H 1 1.88 0.01 . 2 . . . . . . . . 5866 1 898 . 1 1 94 94 PRO HG2 H 1 2.20 0.01 . 1 . . . . . . . . 5866 1 899 . 1 1 94 94 PRO HG3 H 1 2.20 0.01 . 1 . . . . . . . . 5866 1 900 . 1 1 94 94 PRO HD2 H 1 4.01 0.01 . 2 . . . . . . . . 5866 1 901 . 1 1 94 94 PRO HD3 H 1 3.76 0.01 . 2 . . . . . . . . 5866 1 902 . 1 1 94 94 PRO CA C 13 60.9 0.1 . 1 . . . . . . . . 5866 1 903 . 1 1 94 94 PRO CB C 13 31.8 0.1 . 1 . . . . . . . . 5866 1 904 . 1 1 94 94 PRO CG C 13 28.0 0.1 . 1 . . . . . . . . 5866 1 905 . 1 1 94 94 PRO CD C 13 51.22 0.1 . 1 . . . . . . . . 5866 1 906 . 1 1 95 95 TRP H H 1 8.58 0.01 . 1 . . . . . . . . 5866 1 907 . 1 1 95 95 TRP HA H 1 4.77 0.01 . 1 . . . . . . . . 5866 1 908 . 1 1 95 95 TRP HB2 H 1 3.30 0.01 . 1 . . . . . . . . 5866 1 909 . 1 1 95 95 TRP HB3 H 1 3.30 0.01 . 1 . . . . . . . . 5866 1 910 . 1 1 95 95 TRP HD1 H 1 7.52 0.01 . 1 . . . . . . . . 5866 1 911 . 1 1 95 95 TRP CA C 13 55.91 0.1 . 1 . . . . . . . . 5866 1 912 . 1 1 95 95 TRP CB C 13 30.4 0.1 . 1 . . . . . . . . 5866 1 913 . 1 1 95 95 TRP N N 15 121.5 0.1 . 1 . . . . . . . . 5866 1 914 . 1 1 96 96 GLY H H 1 8.86 0.01 . 1 . . . . . . . . 5866 1 915 . 1 1 96 96 GLY HA2 H 1 3.79 0.01 . 2 . . . . . . . . 5866 1 916 . 1 1 96 96 GLY HA3 H 1 4.06 0.01 . 2 . . . . . . . . 5866 1 917 . 1 1 96 96 GLY CA C 13 46.05 0.1 . 1 . . . . . . . . 5866 1 918 . 1 1 96 96 GLY N N 15 108.2 0.1 . 1 . . . . . . . . 5866 1 919 . 1 1 97 97 LYS H H 1 7.50 0.01 . 1 . . . . . . . . 5866 1 920 . 1 1 97 97 LYS HA H 1 4.09 0.01 . 1 . . . . . . . . 5866 1 921 . 1 1 97 97 LYS HB2 H 1 2.24 0.01 . 1 . . . . . . . . 5866 1 922 . 1 1 97 97 LYS HB3 H 1 2.24 0.01 . 1 . . . . . . . . 5866 1 923 . 1 1 97 97 LYS CA C 13 57.35 0.1 . 1 . . . . . . . . 5866 1 924 . 1 1 97 97 LYS N N 15 130.8 0.1 . 1 . . . . . . . . 5866 1 925 . 1 1 98 98 GLU H H 1 8.41 0.01 . 1 . . . . . . . . 5866 1 926 . 1 1 98 98 GLU HA H 1 4.39 0.01 . 1 . . . . . . . . 5866 1 927 . 1 1 98 98 GLU HB2 H 1 2.45 0.01 . 2 . . . . . . . . 5866 1 928 . 1 1 98 98 GLU HB3 H 1 2.23 0.01 . 2 . . . . . . . . 5866 1 929 . 1 1 98 98 GLU HG2 H 1 1.75 0.01 . 1 . . . . . . . . 5866 1 930 . 1 1 98 98 GLU HG3 H 1 1.75 0.01 . 1 . . . . . . . . 5866 1 931 . 1 1 98 98 GLU CA C 13 55.56 0.1 . 1 . . . . . . . . 5866 1 932 . 1 1 98 98 GLU CB C 13 34.8 0.1 . 1 . . . . . . . . 5866 1 933 . 1 1 98 98 GLU N N 15 119.5 0.1 . 1 . . . . . . . . 5866 1 934 . 1 1 99 99 GLY H H 1 8.17 0.01 . 1 . . . . . . . . 5866 1 935 . 1 1 99 99 GLY HA2 H 1 4.13 0.01 . 2 . . . . . . . . 5866 1 936 . 1 1 99 99 GLY HA3 H 1 3.67 0.01 . 2 . . . . . . . . 5866 1 937 . 1 1 99 99 GLY CA C 13 45.45 0.1 . 1 . . . . . . . . 5866 1 938 . 1 1 99 99 GLY N N 15 111.3 0.1 . 1 . . . . . . . . 5866 1 939 . 1 1 100 100 GLN HA H 1 4.75 0.01 . 1 . . . . . . . . 5866 1 940 . 1 1 101 101 PRO HA H 1 4.38 0.01 . 1 . . . . . . . . 5866 1 941 . 1 1 101 101 PRO HB2 H 1 1.92 0.01 . 1 . . . . . . . . 5866 1 942 . 1 1 101 101 PRO HB3 H 1 1.92 0.01 . 1 . . . . . . . . 5866 1 943 . 1 1 101 101 PRO HG2 H 1 2.24 0.01 . 2 . . . . . . . . 5866 1 944 . 1 1 101 101 PRO HG3 H 1 1.65 0.01 . 2 . . . . . . . . 5866 1 945 . 1 1 101 101 PRO HD2 H 1 3.84 0.01 . 2 . . . . . . . . 5866 1 946 . 1 1 101 101 PRO HD3 H 1 3.56 0.01 . 2 . . . . . . . . 5866 1 947 . 1 1 101 101 PRO CA C 13 62.9 0.1 . 1 . . . . . . . . 5866 1 948 . 1 1 101 101 PRO CB C 13 31.84 0.1 . 1 . . . . . . . . 5866 1 949 . 1 1 101 101 PRO CD C 13 50.74 0.1 . 1 . . . . . . . . 5866 1 950 . 1 1 102 102 GLY H H 1 7.96 0.01 . 1 . . . . . . . . 5866 1 951 . 1 1 102 102 GLY HA2 H 1 4.47 0.01 . 2 . . . . . . . . 5866 1 952 . 1 1 102 102 GLY HA3 H 1 3.01 0.01 . 2 . . . . . . . . 5866 1 953 . 1 1 102 102 GLY CA C 13 46.23 0.1 . 1 . . . . . . . . 5866 1 954 . 1 1 102 102 GLY N N 15 110.2 0.1 . 1 . . . . . . . . 5866 1 955 . 1 1 103 103 GLU H H 1 7.95 0.01 . 1 . . . . . . . . 5866 1 956 . 1 1 103 103 GLU HA H 1 4.42 0.01 . 1 . . . . . . . . 5866 1 957 . 1 1 103 103 GLU HB2 H 1 1.92 0.01 . 1 . . . . . . . . 5866 1 958 . 1 1 103 103 GLU HB3 H 1 1.92 0.01 . 1 . . . . . . . . 5866 1 959 . 1 1 103 103 GLU CA C 13 54.59 0.1 . 1 . . . . . . . . 5866 1 960 . 1 1 103 103 GLU CB C 13 34.8 0.1 . 1 . . . . . . . . 5866 1 961 . 1 1 103 103 GLU N N 15 122.1 0.1 . 1 . . . . . . . . 5866 1 962 . 1 1 104 104 TRP H H 1 8.62 0.01 . 1 . . . . . . . . 5866 1 963 . 1 1 104 104 TRP HA H 1 4.81 0.01 . 1 . . . . . . . . 5866 1 964 . 1 1 104 104 TRP HB2 H 1 3.06 0.01 . 1 . . . . . . . . 5866 1 965 . 1 1 104 104 TRP HB3 H 1 3.06 0.01 . 1 . . . . . . . . 5866 1 966 . 1 1 104 104 TRP HE1 H 1 10.6 0.01 . 1 . . . . . . . . 5866 1 967 . 1 1 104 104 TRP CA C 13 57.00 0.1 . 1 . . . . . . . . 5866 1 968 . 1 1 104 104 TRP CB C 13 40.1 0.1 . 1 . . . . . . . . 5866 1 969 . 1 1 104 104 TRP N N 15 124.1 0.1 . 1 . . . . . . . . 5866 1 970 . 1 1 104 104 TRP NE1 N 15 131.4 0.1 . 1 . . . . . . . . 5866 1 971 . 1 1 105 105 MET H H 1 9.59 0.01 . 1 . . . . . . . . 5866 1 972 . 1 1 105 105 MET HA H 1 4.87 0.01 . 1 . . . . . . . . 5866 1 973 . 1 1 105 105 MET HB2 H 1 2.44 0.01 . 1 . . . . . . . . 5866 1 974 . 1 1 105 105 MET HB3 H 1 2.44 0.01 . 1 . . . . . . . . 5866 1 975 . 1 1 105 105 MET HG2 H 1 2.08 0.01 . 1 . . . . . . . . 5866 1 976 . 1 1 105 105 MET HG3 H 1 2.08 0.01 . 1 . . . . . . . . 5866 1 977 . 1 1 105 105 MET HE1 H 1 1.82 0.01 . 1 . . . . . . . . 5866 1 978 . 1 1 105 105 MET HE2 H 1 1.82 0.01 . 1 . . . . . . . . 5866 1 979 . 1 1 105 105 MET HE3 H 1 1.82 0.01 . 1 . . . . . . . . 5866 1 980 . 1 1 105 105 MET CA C 13 55.03 0.1 . 1 . . . . . . . . 5866 1 981 . 1 1 105 105 MET CB C 13 32.8 0.1 . 1 . . . . . . . . 5866 1 982 . 1 1 105 105 MET N N 15 125.1 0.1 . 1 . . . . . . . . 5866 1 983 . 1 1 106 106 SER H H 1 8.85 0.01 . 1 . . . . . . . . 5866 1 984 . 1 1 106 106 SER HA H 1 4.40 0.01 . 1 . . . . . . . . 5866 1 985 . 1 1 106 106 SER HB2 H 1 4.15 0.01 . 2 . . . . . . . . 5866 1 986 . 1 1 106 106 SER HB3 H 1 3.93 0.01 . 2 . . . . . . . . 5866 1 987 . 1 1 106 106 SER CA C 13 58.92 0.1 . 1 . . . . . . . . 5866 1 988 . 1 1 106 106 SER CB C 13 63.3 0.1 . 1 . . . . . . . . 5866 1 989 . 1 1 106 106 SER N N 15 120.0 0.1 . 1 . . . . . . . . 5866 1 990 . 1 1 107 107 LEU H H 1 8.61 0.01 . 1 . . . . . . . . 5866 1 991 . 1 1 107 107 LEU HA H 1 3.96 0.01 . 1 . . . . . . . . 5866 1 992 . 1 1 107 107 LEU HB2 H 1 1.65 0.01 . 1 . . . . . . . . 5866 1 993 . 1 1 107 107 LEU HB3 H 1 1.65 0.01 . 1 . . . . . . . . 5866 1 994 . 1 1 107 107 LEU HD11 H 1 0.83 0.01 . 1 . . . . . . . . 5866 1 995 . 1 1 107 107 LEU HD12 H 1 0.83 0.01 . 1 . . . . . . . . 5866 1 996 . 1 1 107 107 LEU HD13 H 1 0.83 0.01 . 1 . . . . . . . . 5866 1 997 . 1 1 107 107 LEU HD21 H 1 0.83 0.01 . 1 . . . . . . . . 5866 1 998 . 1 1 107 107 LEU HD22 H 1 0.83 0.01 . 1 . . . . . . . . 5866 1 999 . 1 1 107 107 LEU HD23 H 1 0.83 0.01 . 1 . . . . . . . . 5866 1 1000 . 1 1 107 107 LEU CA C 13 58.47 0.1 . 1 . . . . . . . . 5866 1 1001 . 1 1 107 107 LEU CB C 13 42.5 0.1 . 1 . . . . . . . . 5866 1 1002 . 1 1 107 107 LEU CD1 C 13 25.6 0.1 . 1 . . . . . . . . 5866 1 1003 . 1 1 107 107 LEU CD2 C 13 25.6 0.1 . 1 . . . . . . . . 5866 1 1004 . 1 1 107 107 LEU N N 15 129.3 0.1 . 1 . . . . . . . . 5866 1 1005 . 1 1 108 108 VAL H H 1 8.05 0.01 . 1 . . . . . . . . 5866 1 1006 . 1 1 108 108 VAL HA H 1 3.75 0.01 . 1 . . . . . . . . 5866 1 1007 . 1 1 108 108 VAL HB H 1 2.11 0.01 . 1 . . . . . . . . 5866 1 1008 . 1 1 108 108 VAL HG11 H 1 0.99 0.01 . 1 . . . . . . . . 5866 1 1009 . 1 1 108 108 VAL HG12 H 1 0.99 0.01 . 1 . . . . . . . . 5866 1 1010 . 1 1 108 108 VAL HG13 H 1 0.99 0.01 . 1 . . . . . . . . 5866 1 1011 . 1 1 108 108 VAL HG21 H 1 0.99 0.01 . 1 . . . . . . . . 5866 1 1012 . 1 1 108 108 VAL HG22 H 1 0.99 0.01 . 1 . . . . . . . . 5866 1 1013 . 1 1 108 108 VAL HG23 H 1 0.99 0.01 . 1 . . . . . . . . 5866 1 1014 . 1 1 108 108 VAL CA C 13 64.85 0.1 . 1 . . . . . . . . 5866 1 1015 . 1 1 108 108 VAL CB C 13 31.4 0.1 . 1 . . . . . . . . 5866 1 1016 . 1 1 108 108 VAL CG1 C 13 21.7 0.1 . 1 . . . . . . . . 5866 1 1017 . 1 1 108 108 VAL CG2 C 13 21.7 0.1 . 1 . . . . . . . . 5866 1 1018 . 1 1 108 108 VAL N N 15 115.9 0.1 . 1 . . . . . . . . 5866 1 1019 . 1 1 109 109 GLY H H 1 7.53 0.01 . 1 . . . . . . . . 5866 1 1020 . 1 1 109 109 GLY HA2 H 1 3.75 0.01 . 2 . . . . . . . . 5866 1 1021 . 1 1 109 109 GLY HA3 H 1 4.15 0.01 . 2 . . . . . . . . 5866 1 1022 . 1 1 109 109 GLY CA C 13 44.95 0.1 . 1 . . . . . . . . 5866 1 1023 . 1 1 109 109 GLY N N 15 108.7 0.1 . 1 . . . . . . . . 5866 1 1024 . 1 1 110 110 LEU H H 1 7.27 0.01 . 1 . . . . . . . . 5866 1 1025 . 1 1 110 110 LEU HA H 1 4.16 0.01 . 1 . . . . . . . . 5866 1 1026 . 1 1 110 110 LEU HB2 H 1 1.78 0.01 . 2 . . . . . . . . 5866 1 1027 . 1 1 110 110 LEU HB3 H 1 1.17 0.01 . 2 . . . . . . . . 5866 1 1028 . 1 1 110 110 LEU HG H 1 2.17 0.01 . 1 . . . . . . . . 5866 1 1029 . 1 1 110 110 LEU HD11 H 1 0.84 0.01 . 2 . . . . . . . . 5866 1 1030 . 1 1 110 110 LEU HD12 H 1 0.84 0.01 . 2 . . . . . . . . 5866 1 1031 . 1 1 110 110 LEU HD13 H 1 0.84 0.01 . 2 . . . . . . . . 5866 1 1032 . 1 1 110 110 LEU HD21 H 1 0.63 0.01 . 2 . . . . . . . . 5866 1 1033 . 1 1 110 110 LEU HD22 H 1 0.63 0.01 . 2 . . . . . . . . 5866 1 1034 . 1 1 110 110 LEU HD23 H 1 0.63 0.01 . 2 . . . . . . . . 5866 1 1035 . 1 1 110 110 LEU CA C 13 55.90 0.1 . 1 . . . . . . . . 5866 1 1036 . 1 1 110 110 LEU CB C 13 43.0 0.1 . 1 . . . . . . . . 5866 1 1037 . 1 1 110 110 LEU CD1 C 13 24.1 0.1 . 1 . . . . . . . . 5866 1 1038 . 1 1 110 110 LEU CD2 C 13 24.1 0.1 . 1 . . . . . . . . 5866 1 1039 . 1 1 110 110 LEU N N 15 122.1 0.1 . 1 . . . . . . . . 5866 1 1040 . 1 1 111 111 ASN H H 1 9.76 0.01 . 1 . . . . . . . . 5866 1 1041 . 1 1 111 111 ASN HA H 1 4.87 0.01 . 1 . . . . . . . . 5866 1 1042 . 1 1 111 111 ASN HB2 H 1 3.14 0.01 . 2 . . . . . . . . 5866 1 1043 . 1 1 111 111 ASN HB3 H 1 2.69 0.01 . 2 . . . . . . . . 5866 1 1044 . 1 1 111 111 ASN HD21 H 1 7.54 0.01 . 2 . . . . . . . . 5866 1 1045 . 1 1 111 111 ASN HD22 H 1 6.77 0.01 . 2 . . . . . . . . 5866 1 1046 . 1 1 111 111 ASN CA C 13 51.38 0.1 . 1 . . . . . . . . 5866 1 1047 . 1 1 111 111 ASN CB C 13 39.6 0.1 . 1 . . . . . . . . 5866 1 1048 . 1 1 111 111 ASN N N 15 125.7 0.1 . 1 . . . . . . . . 5866 1 1049 . 1 1 111 111 ASN ND2 N 15 114.3 0.1 . 1 . . . . . . . . 5866 1 1050 . 1 1 112 112 ALA H H 1 9.35 0.01 . 1 . . . . . . . . 5866 1 1051 . 1 1 112 112 ALA HA H 1 3.86 0.01 . 1 . . . . . . . . 5866 1 1052 . 1 1 112 112 ALA HB1 H 1 1.42 0.01 . 1 . . . . . . . . 5866 1 1053 . 1 1 112 112 ALA HB2 H 1 1.42 0.01 . 1 . . . . . . . . 5866 1 1054 . 1 1 112 112 ALA HB3 H 1 1.42 0.01 . 1 . . . . . . . . 5866 1 1055 . 1 1 112 112 ALA CA C 13 55.69 0.1 . 1 . . . . . . . . 5866 1 1056 . 1 1 112 112 ALA CB C 13 18.8 0.1 . 1 . . . . . . . . 5866 1 1057 . 1 1 112 112 ALA N N 15 129.3 0.1 . 1 . . . . . . . . 5866 1 1058 . 1 1 113 113 ASP H H 1 8.45 0.01 . 1 . . . . . . . . 5866 1 1059 . 1 1 113 113 ASP HA H 1 4.44 0.01 . 1 . . . . . . . . 5866 1 1060 . 1 1 113 113 ASP HB2 H 1 2.67 0.01 . 2 . . . . . . . . 5866 1 1061 . 1 1 113 113 ASP HB3 H 1 2.49 0.01 . 2 . . . . . . . . 5866 1 1062 . 1 1 113 113 ASP CA C 13 56.54 0.1 . 1 . . . . . . . . 5866 1 1063 . 1 1 113 113 ASP CB C 13 40.1 0.1 . 1 . . . . . . . . 5866 1 1064 . 1 1 113 113 ASP N N 15 118.5 0.1 . 1 . . . . . . . . 5866 1 1065 . 1 1 114 114 ASP H H 1 7.98 0.01 . 1 . . . . . . . . 5866 1 1066 . 1 1 114 114 ASP HA H 1 4.53 0.01 . 1 . . . . . . . . 5866 1 1067 . 1 1 114 114 ASP HB2 H 1 2.79 0.01 . 2 . . . . . . . . 5866 1 1068 . 1 1 114 114 ASP HB3 H 1 2.54 0.01 . 2 . . . . . . . . 5866 1 1069 . 1 1 114 114 ASP CA C 13 55.44 0.1 . 1 . . . . . . . . 5866 1 1070 . 1 1 114 114 ASP CB C 13 40.6 0.1 . 1 . . . . . . . . 5866 1 1071 . 1 1 114 114 ASP N N 15 118.5 0.1 . 1 . . . . . . . . 5866 1 1072 . 1 1 115 115 PHE H H 1 7.71 0.01 . 1 . . . . . . . . 5866 1 1073 . 1 1 115 115 PHE HA H 1 5.15 0.01 . 1 . . . . . . . . 5866 1 1074 . 1 1 115 115 PHE HB2 H 1 2.78 0.01 . 1 . . . . . . . . 5866 1 1075 . 1 1 115 115 PHE HB3 H 1 2.78 0.01 . 1 . . . . . . . . 5866 1 1076 . 1 1 115 115 PHE HD1 H 1 6.96 0.01 . 1 . . . . . . . . 5866 1 1077 . 1 1 115 115 PHE HD2 H 1 6.96 0.01 . 1 . . . . . . . . 5866 1 1078 . 1 1 115 115 PHE HE1 H 1 6.72 0.01 . 1 . . . . . . . . 5866 1 1079 . 1 1 115 115 PHE HE2 H 1 6.72 0.01 . 1 . . . . . . . . 5866 1 1080 . 1 1 115 115 PHE HZ H 1 6.89 0.01 . 1 . . . . . . . . 5866 1 1081 . 1 1 115 115 PHE N N 15 121.5 0.1 . 1 . . . . . . . . 5866 1 1082 . 1 1 117 117 PRO HA H 1 4.31 0.01 . 1 . . . . . . . . 5866 1 1083 . 1 1 117 117 PRO HG2 H 1 2.22 0.01 . 2 . . . . . . . . 5866 1 1084 . 1 1 117 117 PRO HG3 H 1 2.42 0.01 . 2 . . . . . . . . 5866 1 1085 . 1 1 117 117 PRO HD2 H 1 4.09 0.01 . 2 . . . . . . . . 5866 1 1086 . 1 1 117 117 PRO HD3 H 1 3.75 0.01 . 2 . . . . . . . . 5866 1 1087 . 1 1 117 117 PRO CA C 13 65.3 0.1 . 1 . . . . . . . . 5866 1 1088 . 1 1 117 117 PRO CB C 13 32.3 0.1 . 1 . . . . . . . . 5866 1 1089 . 1 1 117 117 PRO CG C 13 29.4 0.1 . 1 . . . . . . . . 5866 1 1090 . 1 1 118 118 ALA H H 1 7.85 0.01 . 1 . . . . . . . . 5866 1 1091 . 1 1 118 118 ALA HA H 1 3.74 0.01 . 1 . . . . . . . . 5866 1 1092 . 1 1 118 118 ALA HB1 H 1 1.04 0.01 . 1 . . . . . . . . 5866 1 1093 . 1 1 118 118 ALA HB2 H 1 1.04 0.01 . 1 . . . . . . . . 5866 1 1094 . 1 1 118 118 ALA HB3 H 1 1.04 0.01 . 1 . . . . . . . . 5866 1 1095 . 1 1 118 118 ALA CA C 13 53.56 0.1 . 1 . . . . . . . . 5866 1 1096 . 1 1 118 118 ALA CB C 13 19.3 0.1 . 1 . . . . . . . . 5866 1 1097 . 1 1 118 118 ALA N N 15 124.5 0.1 . 1 . . . . . . . . 5866 1 1098 . 1 1 119 119 ASN H H 1 7.79 0.01 . 1 . . . . . . . . 5866 1 1099 . 1 1 119 119 ASN HA H 1 4.16 0.01 . 1 . . . . . . . . 5866 1 1100 . 1 1 119 119 ASN HB2 H 1 3.00 0.01 . 1 . . . . . . . . 5866 1 1101 . 1 1 119 119 ASN HB3 H 1 2.89 0.01 . 1 . . . . . . . . 5866 1 1102 . 1 1 119 119 ASN CA C 13 54.39 0.1 . 1 . . . . . . . . 5866 1 1103 . 1 1 119 119 ASN CB C 13 37.2 0.1 . 1 . . . . . . . . 5866 1 1104 . 1 1 119 119 ASN N N 15 112.3 0.1 . 1 . . . . . . . . 5866 1 1105 . 1 1 120 120 GLU H H 1 7.42 0.01 . 1 . . . . . . . . 5866 1 1106 . 1 1 120 120 GLU HA H 1 3.72 0.01 . 1 . . . . . . . . 5866 1 1107 . 1 1 120 120 GLU HB2 H 1 2.18 0.01 . 2 . . . . . . . . 5866 1 1108 . 1 1 120 120 GLU HB3 H 1 2.36 0.01 . 2 . . . . . . . . 5866 1 1109 . 1 1 120 120 GLU HG2 H 1 2.23 0.01 . 1 . . . . . . . . 5866 1 1110 . 1 1 120 120 GLU HG3 H 1 2.23 0.01 . 1 . . . . . . . . 5866 1 1111 . 1 1 120 120 GLU CA C 13 63.07 0.1 . 1 . . . . . . . . 5866 1 1112 . 1 1 120 120 GLU CB C 13 35.2 0.1 . 1 . . . . . . . . 5866 1 1113 . 1 1 120 120 GLU N N 15 126.2 0.1 . 1 . . . . . . . . 5866 1 1114 . 1 1 121 121 PRO HA H 1 4.31 0.01 . 1 . . . . . . . . 5866 1 1115 . 1 1 121 121 PRO HB2 H 1 2.26 0.01 . 2 . . . . . . . . 5866 1 1116 . 1 1 121 121 PRO HB3 H 1 2.07 0.01 . 2 . . . . . . . . 5866 1 1117 . 1 1 121 121 PRO HG2 H 1 2.07 0.01 . 2 . . . . . . . . 5866 1 1118 . 1 1 121 121 PRO HG3 H 1 1.68 0.01 . 2 . . . . . . . . 5866 1 1119 . 1 1 121 121 PRO HD2 H 1 3.74 0.01 . 1 . . . . . . . . 5866 1 1120 . 1 1 121 121 PRO HD3 H 1 3.74 0.01 . 1 . . . . . . . . 5866 1 1121 . 1 1 121 121 PRO CA C 13 65.72 0.1 . 1 . . . . . . . . 5866 1 1122 . 1 1 121 121 PRO CB C 13 30.90 0.1 . 1 . . . . . . . . 5866 1 1123 . 1 1 121 121 PRO CG C 13 29.4 0.1 . 1 . . . . . . . . 5866 1 1124 . 1 1 122 122 VAL H H 1 6.76 0.01 . 1 . . . . . . . . 5866 1 1125 . 1 1 122 122 VAL HA H 1 3.39 0.01 . 1 . . . . . . . . 5866 1 1126 . 1 1 122 122 VAL HB H 1 1.63 0.01 . 1 . . . . . . . . 5866 1 1127 . 1 1 122 122 VAL HG11 H 1 0.45 0.01 . 2 . . . . . . . . 5866 1 1128 . 1 1 122 122 VAL HG12 H 1 0.45 0.01 . 2 . . . . . . . . 5866 1 1129 . 1 1 122 122 VAL HG13 H 1 0.45 0.01 . 2 . . . . . . . . 5866 1 1130 . 1 1 122 122 VAL HG21 H 1 -0.20 0.01 . 2 . . . . . . . . 5866 1 1131 . 1 1 122 122 VAL HG22 H 1 -0.20 0.01 . 2 . . . . . . . . 5866 1 1132 . 1 1 122 122 VAL HG23 H 1 -0.20 0.01 . 2 . . . . . . . . 5866 1 1133 . 1 1 122 122 VAL CA C 13 65.72 0.1 . 1 . . . . . . . . 5866 1 1134 . 1 1 122 122 VAL CB C 13 31.8 0.1 . 1 . . . . . . . . 5866 1 1135 . 1 1 122 122 VAL CG1 C 13 21.7 0.1 . 2 . . . . . . . . 5866 1 1136 . 1 1 122 122 VAL CG2 C 13 22.2 0.1 . 2 . . . . . . . . 5866 1 1137 . 1 1 122 122 VAL N N 15 120.0 0.1 . 1 . . . . . . . . 5866 1 1138 . 1 1 123 123 ILE H H 1 7.86 0.01 . 1 . . . . . . . . 5866 1 1139 . 1 1 123 123 ILE HA H 1 3.38 0.01 . 1 . . . . . . . . 5866 1 1140 . 1 1 123 123 ILE HB H 1 1.67 0.01 . 1 . . . . . . . . 5866 1 1141 . 1 1 123 123 ILE HG12 H 1 1.45 0.01 . 2 . . . . . . . . 5866 1 1142 . 1 1 123 123 ILE HG13 H 1 1.19 0.01 . 2 . . . . . . . . 5866 1 1143 . 1 1 123 123 ILE HG21 H 1 0.65 0.01 . 1 . . . . . . . . 5866 1 1144 . 1 1 123 123 ILE HG22 H 1 0.65 0.01 . 1 . . . . . . . . 5866 1 1145 . 1 1 123 123 ILE HG23 H 1 0.65 0.01 . 1 . . . . . . . . 5866 1 1146 . 1 1 123 123 ILE HD11 H 1 -0.23 0.01 . 1 . . . . . . . . 5866 1 1147 . 1 1 123 123 ILE HD12 H 1 -0.23 0.01 . 1 . . . . . . . . 5866 1 1148 . 1 1 123 123 ILE HD13 H 1 -0.23 0.01 . 1 . . . . . . . . 5866 1 1149 . 1 1 123 123 ILE CA C 13 65.71 0.1 . 1 . . . . . . . . 5866 1 1150 . 1 1 123 123 ILE CB C 13 37.2 0.1 . 1 . . . . . . . . 5866 1 1151 . 1 1 123 123 ILE CG2 C 13 17.8 0.1 . 1 . . . . . . . . 5866 1 1152 . 1 1 123 123 ILE CD1 C 13 12.0 0.1 . 1 . . . . . . . . 5866 1 1153 . 1 1 123 123 ILE N N 15 122.6 0.1 . 1 . . . . . . . . 5866 1 1154 . 1 1 124 124 ALA H H 1 7.74 0.01 . 1 . . . . . . . . 5866 1 1155 . 1 1 124 124 ALA HA H 1 3.94 0.01 . 1 . . . . . . . . 5866 1 1156 . 1 1 124 124 ALA HB1 H 1 1.38 0.01 . 1 . . . . . . . . 5866 1 1157 . 1 1 124 124 ALA HB2 H 1 1.38 0.01 . 1 . . . . . . . . 5866 1 1158 . 1 1 124 124 ALA HB3 H 1 1.38 0.01 . 1 . . . . . . . . 5866 1 1159 . 1 1 124 124 ALA CA C 13 55.47 0.1 . 1 . . . . . . . . 5866 1 1160 . 1 1 124 124 ALA CB C 13 18.3 0.1 . 1 . . . . . . . . 5866 1 1161 . 1 1 124 124 ALA N N 15 121.5 0.1 . 1 . . . . . . . . 5866 1 1162 . 1 1 125 125 LYS H H 1 7.48 0.01 . 1 . . . . . . . . 5866 1 1163 . 1 1 125 125 LYS HA H 1 3.90 0.01 . 1 . . . . . . . . 5866 1 1164 . 1 1 125 125 LYS HB2 H 1 1.87 0.01 . 2 . . . . . . . . 5866 1 1165 . 1 1 125 125 LYS HB3 H 1 1.40 0.01 . 2 . . . . . . . . 5866 1 1166 . 1 1 125 125 LYS HG2 H 1 1.26 0.01 . 1 . . . . . . . . 5866 1 1167 . 1 1 125 125 LYS HG3 H 1 1.26 0.01 . 1 . . . . . . . . 5866 1 1168 . 1 1 125 125 LYS HE2 H 1 3.02 0.01 . 1 . . . . . . . . 5866 1 1169 . 1 1 125 125 LYS HE3 H 1 3.02 0.01 . 1 . . . . . . . . 5866 1 1170 . 1 1 125 125 LYS CA C 13 59.90 0.1 . 1 . . . . . . . . 5866 1 1171 . 1 1 125 125 LYS CB C 13 30.4 0.1 . 1 . . . . . . . . 5866 1 1172 . 1 1 125 125 LYS N N 15 119.4 0.1 . 1 . . . . . . . . 5866 1 1173 . 1 1 126 126 LEU H H 1 8.58 0.01 . 1 . . . . . . . . 5866 1 1174 . 1 1 126 126 LEU HA H 1 3.97 0.01 . 1 . . . . . . . . 5866 1 1175 . 1 1 126 126 LEU HB2 H 1 1.90 0.01 . 1 . . . . . . . . 5866 1 1176 . 1 1 126 126 LEU HB3 H 1 1.90 0.01 . 1 . . . . . . . . 5866 1 1177 . 1 1 126 126 LEU HG H 1 1.40 0.01 . 1 . . . . . . . . 5866 1 1178 . 1 1 126 126 LEU HD11 H 1 0.39 0.01 . 2 . . . . . . . . 5866 1 1179 . 1 1 126 126 LEU HD12 H 1 0.39 0.01 . 2 . . . . . . . . 5866 1 1180 . 1 1 126 126 LEU HD13 H 1 0.39 0.01 . 2 . . . . . . . . 5866 1 1181 . 1 1 126 126 LEU HD21 H 1 0.99 0.01 . 2 . . . . . . . . 5866 1 1182 . 1 1 126 126 LEU HD22 H 1 0.99 0.01 . 2 . . . . . . . . 5866 1 1183 . 1 1 126 126 LEU HD23 H 1 0.99 0.01 . 2 . . . . . . . . 5866 1 1184 . 1 1 126 126 LEU CA C 13 57.75 0.1 . 1 . . . . . . . . 5866 1 1185 . 1 1 126 126 LEU CB C 13 43.0 0.1 . 1 . . . . . . . . 5866 1 1186 . 1 1 126 126 LEU CD1 C 13 24.1 0.1 . 2 . . . . . . . . 5866 1 1187 . 1 1 126 126 LEU CD2 C 13 26.1 0.1 . 2 . . . . . . . . 5866 1 1188 . 1 1 126 126 LEU N N 15 122.5 0.1 . 1 . . . . . . . . 5866 1 1189 . 1 1 127 127 LYS H H 1 7.73 0.01 . 1 . . . . . . . . 5866 1 1190 . 1 1 127 127 LYS HA H 1 3.94 0.01 . 1 . . . . . . . . 5866 1 1191 . 1 1 127 127 LYS HB2 H 1 1.74 0.01 . 1 . . . . . . . . 5866 1 1192 . 1 1 127 127 LYS HB3 H 1 1.74 0.01 . 1 . . . . . . . . 5866 1 1193 . 1 1 127 127 LYS HG2 H 1 1.94 0.01 . 2 . . . . . . . . 5866 1 1194 . 1 1 127 127 LYS HG3 H 1 1.33 0.01 . 2 . . . . . . . . 5866 1 1195 . 1 1 127 127 LYS HE2 H 1 3.39 0.01 . 1 . . . . . . . . 5866 1 1196 . 1 1 127 127 LYS HE3 H 1 3.39 0.01 . 1 . . . . . . . . 5866 1 1197 . 1 1 127 127 LYS CA C 13 58.94 0.1 . 1 . . . . . . . . 5866 1 1198 . 1 1 127 127 LYS CB C 13 33.3 0.1 . 1 . . . . . . . . 5866 1 1199 . 1 1 127 127 LYS N N 15 116.9 0.1 . 1 . . . . . . . . 5866 1 1200 . 1 1 128 128 ARG H H 1 7.36 0.01 . 1 . . . . . . . . 5866 1 1201 . 1 1 128 128 ARG HA H 1 4.37 0.01 . 1 . . . . . . . . 5866 1 1202 . 1 1 128 128 ARG HB2 H 1 1.98 0.01 . 2 . . . . . . . . 5866 1 1203 . 1 1 128 128 ARG HB3 H 1 1.80 0.01 . 2 . . . . . . . . 5866 1 1204 . 1 1 128 128 ARG HG2 H 1 1.64 0.01 . 1 . . . . . . . . 5866 1 1205 . 1 1 128 128 ARG HG3 H 1 1.64 0.01 . 1 . . . . . . . . 5866 1 1206 . 1 1 128 128 ARG HD2 H 1 3.19 0.01 . 1 . . . . . . . . 5866 1 1207 . 1 1 128 128 ARG HD3 H 1 3.19 0.01 . 1 . . . . . . . . 5866 1 1208 . 1 1 128 128 ARG CA C 13 56.11 0.1 . 1 . . . . . . . . 5866 1 1209 . 1 1 128 128 ARG CB C 13 30.9 0.1 . 1 . . . . . . . . 5866 1 1210 . 1 1 128 128 ARG N N 15 119.0 0.1 . 1 . . . . . . . . 5866 1 1211 . 1 1 129 129 LEU H H 1 7.32 0.01 . 1 . . . . . . . . 5866 1 1212 . 1 1 129 129 LEU HA H 1 4.06 0.01 . 1 . . . . . . . . 5866 1 1213 . 1 1 129 129 LEU HB2 H 1 1.93 0.01 . 2 . . . . . . . . 5866 1 1214 . 1 1 129 129 LEU HB3 H 1 1.78 0.01 . 2 . . . . . . . . 5866 1 1215 . 1 1 129 129 LEU HG H 1 1.55 0.01 . 1 . . . . . . . . 5866 1 1216 . 1 1 129 129 LEU HD11 H 1 0.92 0.01 . 1 . . . . . . . . 5866 1 1217 . 1 1 129 129 LEU HD12 H 1 0.92 0.01 . 1 . . . . . . . . 5866 1 1218 . 1 1 129 129 LEU HD13 H 1 0.92 0.01 . 1 . . . . . . . . 5866 1 1219 . 1 1 129 129 LEU HD21 H 1 0.92 0.01 . 1 . . . . . . . . 5866 1 1220 . 1 1 129 129 LEU HD22 H 1 0.92 0.01 . 1 . . . . . . . . 5866 1 1221 . 1 1 129 129 LEU HD23 H 1 0.92 0.01 . 1 . . . . . . . . 5866 1 1222 . 1 1 129 129 LEU CA C 13 57.63 0.1 . 1 . . . . . . . . 5866 1 1223 . 1 1 129 129 LEU CB C 13 43.0 0.1 . 1 . . . . . . . . 5866 1 1224 . 1 1 129 129 LEU CD1 C 13 24.1 0.1 . 1 . . . . . . . . 5866 1 1225 . 1 1 129 129 LEU CD2 C 13 24.1 0.1 . 1 . . . . . . . . 5866 1 1226 . 1 1 129 129 LEU N N 15 128.7 0.1 . 1 . . . . . . . . 5866 1 stop_ save_