data_19843 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the ternary complex of human ileal bile acid-binding protein with glycocholate and glycochenodeoxycholate ; _BMRB_accession_number 19843 _BMRB_flat_file_name bmr19843.str _Entry_type original _Submission_date 2014-03-07 _Accession_date 2014-03-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Horvath Gergo . . 2 Egyed Orsolya . . 3 Bencsura Akos . . 4 Simon Agnes . . 5 Tochtrop Gregory P. . 6 DeKoster Gergory T. . 7 Covey Douglas F. . 8 Cistola David P. . 9 Toke Orsolya . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 752 "13C chemical shifts" 541 "15N chemical shifts" 139 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-05 original author . stop_ _Original_release_date 2014-05-05 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR structure of the ternary complex of human ileal bile acid-binding protein with glycocholate and glycochenodeoxycholate' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Horvath Gergo . . 2 Egyed Orsolya . . 3 Bencsura Akos . . 4 Simon Agnes . . 5 Tochtrop Gregory P. . 6 DeKoster Gergory T. . 7 Covey Douglas F. . 8 Cistola David P. . 9 Toke Orsolya . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_2 _Saveframe_category citation _Citation_full . _Citation_title 'Determinants of cooperativity and site selectivity in human ileal bile acid binding protein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16411748 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Toke Orsolya . . 2 Monsey John D. . 3 DeKoster Gregory T. . 4 Tochtrop Gregory P. . 5 Tang Changguo . . 6 Cistola David P. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full . _Journal_volume 45 _Journal_issue 3 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 727 _Page_last 737 _Year 2006 _Details . save_ save_citation_3 _Saveframe_category citation _Citation_full . _Citation_title 'A single hydroxyl group governs ligand site selectivity in human ileal bile acid binding protein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15339188 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tochtrop Gregory P. . 2 DeKoster Gregory T. . 3 Covey Douglas F. . 4 Cistola David P. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full . _Journal_volume 126 _Journal_issue 35 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 11024 _Page_last 11029 _Year 2004 _Details . save_ save_citation_4 _Saveframe_category citation _Citation_full . _Citation_title 'Kinetic mechanism of ligand binding in human ileal bile acid binding protein as determined by stopped-flow fluorescence analysis' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17432832 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Toke Orsolya . . 2 Monsey John . . 3 Cistola David P. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full . _Journal_volume 46 _Journal_issue 18 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 5427 _Page_last 5436 _Year 2007 _Details . save_ save_citation_5 _Saveframe_category citation _Citation_full . _Citation_title 'Internal motions and exchange processes in human ileal bile acid binding protein as studied by backbone (15)N nuclear magnetic resonance spectroscopy' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22329738 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Horvath Gergo . . 2 Kiraly Peter . . 3 Tarkanyi Gabor . . 4 Toke Orsolya . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full . _Journal_volume 51 _Journal_issue 9 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 1848 _Page_last 1861 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ternary complex of human ileal bile acid-binding protein with glycocholate and glycochenodeoxycholate' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'GLYCOCHOLIC ACID' $entity_GCH 'GLYCOCHENODEOXYCHOLIC ACID' $entity_CHO stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 14258.153 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; AFTGKFEMESEKNYDEFMKL LGISSDVIEKARNFKIVTEV QQDGQDFTWSQHYSGGHTMT NKFTVGKESNIQTMGGKTFK ATVQMEGGKLVVNFPNYHQT SEIVGDKLVEVSTIGGVTYE RVSKRLA ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PHE 3 THR 4 GLY 5 LYS 6 PHE 7 GLU 8 MET 9 GLU 10 SER 11 GLU 12 LYS 13 ASN 14 TYR 15 ASP 16 GLU 17 PHE 18 MET 19 LYS 20 LEU 21 LEU 22 GLY 23 ILE 24 SER 25 SER 26 ASP 27 VAL 28 ILE 29 GLU 30 LYS 31 ALA 32 ARG 33 ASN 34 PHE 35 LYS 36 ILE 37 VAL 38 THR 39 GLU 40 VAL 41 GLN 42 GLN 43 ASP 44 GLY 45 GLN 46 ASP 47 PHE 48 THR 49 TRP 50 SER 51 GLN 52 HIS 53 TYR 54 SER 55 GLY 56 GLY 57 HIS 58 THR 59 MET 60 THR 61 ASN 62 LYS 63 PHE 64 THR 65 VAL 66 GLY 67 LYS 68 GLU 69 SER 70 ASN 71 ILE 72 GLN 73 THR 74 MET 75 GLY 76 GLY 77 LYS 78 THR 79 PHE 80 LYS 81 ALA 82 THR 83 VAL 84 GLN 85 MET 86 GLU 87 GLY 88 GLY 89 LYS 90 LEU 91 VAL 92 VAL 93 ASN 94 PHE 95 PRO 96 ASN 97 TYR 98 HIS 99 GLN 100 THR 101 SER 102 GLU 103 ILE 104 VAL 105 GLY 106 ASP 107 LYS 108 LEU 109 VAL 110 GLU 111 VAL 112 SER 113 THR 114 ILE 115 GLY 116 GLY 117 VAL 118 THR 119 TYR 120 GLU 121 ARG 122 VAL 123 SER 124 LYS 125 ARG 126 LEU 127 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17220 BABP 100.00 127 100.00 100.00 2.47e-86 PDB 1O1U "Human Ileal Lipid-Binding Protein (Ilbp) In Free Form" 99.21 127 100.00 100.00 1.60e-85 PDB 1O1V "Human Ileal Lipid-Binding Protein (Ilbp) In Complex With Cholyltaurine" 99.21 127 100.00 100.00 1.60e-85 PDB 2MM3 "Solution Nmr Structure Of The Ternary Complex Of Human Ileal Bile Acid-binding Protein With Glycocholate And Glycochenodeoxycho" 100.00 127 100.00 100.00 2.47e-86 DBJ BAI46829 "fatty acid binding protein 6, ileal [synthetic construct]" 100.00 177 100.00 100.00 1.14e-86 EMBL CAA62415 "15kDa protein (I-15P), bile acid-binding protein (I-BABP) [Homo sapiens]" 100.00 128 100.00 100.00 2.47e-86 GB AAB82751 "fatty acid binding protein 6 [Homo sapiens]" 100.00 128 100.00 100.00 2.47e-86 GB AAH22489 "FABP6 protein [Homo sapiens]" 100.00 128 98.43 98.43 2.76e-84 GB ABA12611 "ileal bile acid binding protein long isoform [Homo sapiens]" 100.00 177 100.00 100.00 1.14e-86 GB ADQ32819 "fatty acid binding protein 6, ileal (gastrotropin) [synthetic construct]" 100.00 128 98.43 98.43 2.76e-84 GB AIC54371 "FABP6, partial [synthetic construct]" 100.00 128 98.43 98.43 2.76e-84 REF NP_001035532 "gastrotropin isoform 1 [Homo sapiens]" 100.00 177 100.00 100.00 1.14e-86 REF NP_001124430 "gastrotropin isoform 1 [Homo sapiens]" 100.00 177 100.00 100.00 1.14e-86 REF NP_001436 "gastrotropin isoform 2 [Homo sapiens]" 100.00 128 100.00 100.00 2.47e-86 REF XP_001083748 "PREDICTED: gastrotropin isoform 1 [Macaca mulatta]" 100.00 128 97.64 99.21 1.64e-84 REF XP_001083965 "PREDICTED: gastrotropin isoform 3 [Macaca mulatta]" 100.00 151 97.64 99.21 1.40e-84 SP P51161 "RecName: Full=Gastrotropin; Short=GT; AltName: Full=Fatty acid-binding protein 6; AltName: Full=Ileal lipid-binding protein; Sh" 100.00 128 100.00 100.00 2.47e-86 stop_ save_ ############# # Ligands # ############# save_GCH _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_GCH (GLYCOCHOLIC ACID)" _BMRB_code GCH _PDB_code GCH _Molecular_mass 465.623 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? O1 O1 O . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? N N N . 0 . ? CA CA C . 0 . ? O2 O2 O . 0 . ? C23 C23 C . 0 . ? O3 O3 O . 0 . ? C24 C24 C . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? H12 H12 H . 0 . ? H1 H1 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H9 H9 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H17 H17 H . 0 . ? H18 H18 H . 0 . ? H16 H16 H . 0 . ? H13 H13 H . 0 . ? H15 H15 H . 0 . ? H14 H14 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H40 H40 H . 0 . ? H35 H35 H . 0 . ? H33 H33 H . 0 . ? H34 H34 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H30 H30 H . 0 . ? H29 H29 H . 0 . ? H19 H19 H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H27 H27 H . 0 . ? H28 H28 H . 0 . ? H25 H25 H . 0 . ? H26 H26 H . 0 . ? H24 H24 H . 0 . ? H22 H22 H . 0 . ? H23 H23 H . 0 . ? H36 H36 H . 0 . ? H37 H37 H . 0 . ? H38 H38 H . 0 . ? H39 H39 H . 0 . ? H43 H43 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C O ? ? SING C C1 ? ? SING C C5 ? ? SING C H12 ? ? SING O H1 ? ? SING C1 C2 ? ? SING C1 H10 ? ? SING C1 H11 ? ? SING C2 C3 ? ? SING C2 C7 ? ? SING C2 H9 ? ? SING C3 C4 ? ? SING C3 C6 ? ? SING C3 C10 ? ? SING C4 C5 ? ? SING C4 H4 ? ? SING C4 H5 ? ? SING C5 H2 ? ? SING C5 H3 ? ? SING C6 H6 ? ? SING C6 H7 ? ? SING C6 H8 ? ? SING C7 C8 ? ? SING C7 H17 ? ? SING C7 H18 ? ? SING C8 O1 ? ? SING C8 C9 ? ? SING C8 H16 ? ? SING O1 H13 ? ? SING C9 C10 ? ? SING C9 C14 ? ? SING C9 H15 ? ? SING C10 C11 ? ? SING C10 H14 ? ? SING C11 C12 ? ? SING C11 H41 ? ? SING C11 H42 ? ? SING C12 C13 ? ? SING C12 O3 ? ? SING C12 H40 ? ? SING C13 C14 ? ? SING C13 C17 ? ? SING C13 C23 ? ? SING C14 C15 ? ? SING C14 H35 ? ? SING C15 C16 ? ? SING C15 H33 ? ? SING C15 H34 ? ? SING C16 C17 ? ? SING C16 H31 ? ? SING C16 H32 ? ? SING C17 C18 ? ? SING C17 H30 ? ? SING C18 C19 ? ? SING C18 C20 ? ? SING C18 H29 ? ? SING C19 H19 ? ? SING C19 H20 ? ? SING C19 H21 ? ? SING C20 C21 ? ? SING C20 H27 ? ? SING C20 H28 ? ? SING C21 C22 ? ? SING C21 H25 ? ? SING C21 H26 ? ? SING C22 N ? ? DOUB C22 O2 ? ? SING N CA ? ? SING N H24 ? ? SING CA C24 ? ? SING CA H22 ? ? SING CA H23 ? ? SING C23 H36 ? ? SING C23 H37 ? ? SING C23 H38 ? ? SING O3 H39 ? ? SING C24 O4 ? ? DOUB C24 O5 ? ? SING O4 H43 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_CHO _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CHO (GLYCOCHENODEOXYCHOLIC ACID)" _BMRB_code CHO _PDB_code CHO _Molecular_mass 449.623 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? O3 O3 O . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? O7 O7 O . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? O24 O24 O . 0 . ? N25 N25 N . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? OT1 OT1 O . 0 . ? OT2 OT2 O . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H3 H3 H . 0 . ? HO3 HO3 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H7 H7 H . 0 . ? HO7 HO7 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H14 H14 H . 0 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H17 H17 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H183 H183 H . 0 . ? H191 H191 H . 0 . ? H192 H192 H . 0 . ? H193 H193 H . 0 . ? H20 H20 H . 0 . ? H211 H211 H . 0 . ? H212 H212 H . 0 . ? H213 H213 H . 0 . ? H221 H221 H . 0 . ? H222 H222 H . 0 . ? H231 H231 H . 0 . ? H232 H232 H . 0 . ? HN HN H . 0 . ? H261 H261 H . 0 . ? H262 H262 H . 0 . ? HOT HOT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 C10 ? ? SING C1 H11 ? ? SING C1 H12 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 O3 ? ? SING C3 C4 ? ? SING C3 H3 ? ? SING O3 HO3 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 C6 ? ? SING C5 C10 ? ? SING C5 H5 ? ? SING C6 C7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 O7 ? ? SING C7 C8 ? ? SING C7 H7 ? ? SING O7 HO7 ? ? SING C8 C9 ? ? SING C8 C14 ? ? SING C8 H8 ? ? SING C9 C10 ? ? SING C9 C11 ? ? SING C9 H9 ? ? SING C10 C19 ? ? SING C11 C12 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C12 C13 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C13 C14 ? ? SING C13 C17 ? ? SING C13 C18 ? ? SING C14 C15 ? ? SING C14 H14 ? ? SING C15 C16 ? ? SING C15 H151 ? ? SING C15 H152 ? ? SING C16 C17 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C17 C20 ? ? SING C17 H17 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING C18 H183 ? ? SING C19 H191 ? ? SING C19 H192 ? ? SING C19 H193 ? ? SING C20 C21 ? ? SING C20 C22 ? ? SING C20 H20 ? ? SING C21 H211 ? ? SING C21 H212 ? ? SING C21 H213 ? ? SING C22 C23 ? ? SING C22 H221 ? ? SING C22 H222 ? ? SING C23 C24 ? ? SING C23 H231 ? ? SING C23 H232 ? ? DOUB C24 O24 ? ? SING C24 N25 ? ? SING N25 C26 ? ? SING N25 HN ? ? SING C26 C27 ? ? SING C26 H261 ? ? SING C26 H262 ? ? DOUB C27 OT1 ? ? SING C27 OT2 ? ? SING OT2 HOT ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . . pMON5840 $entity_GCH 'chemical synthesis' . . . . . $entity_CHO 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-13C; U-15N]' $entity_GCH 1.5 mM 'natural abundance' $entity_CHO 1.5 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM 'natural abundance' $entity_GCH 1.5 mM [U-15N] $entity_CHO 1.5 mM [U-15N] 'potassium phosphate' 20 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM 'natural abundance' $entity_GCH 1.5 mM [1',2'-13C] $entity_CHO 1.5 mM [1',2'-13C] 'potassium phosphate' 20 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM 'natural abundance' $entity_GCH 1.5 mM [3,4-13C] $entity_CHO 1.5 mM [3,4-13C] 'potassium phosphate' 20 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM 'natural abundance' $entity_GCH 1.5 mM [23,24-13C] $entity_CHO 1.5 mM [23,24-13C] 'potassium phosphate' 20 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task 'data collection' stop_ _Details . save_ save_Felix _Saveframe_category software _Name Felix _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' processing stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Varian NMR System' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_CBCACOCAHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACOCAHA _Sample_label $sample_1 save_ save_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_3D_CC-TOCSY-NNH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC-TOCSY-NNH' _Sample_label $sample_1 save_ save_3D_HCC-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCC-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_CG(CB)HB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CG(CB)HB' _Sample_label $sample_1 save_ save_2D_CG(CD)HD_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CG(CD)HD' _Sample_label $sample_1 save_ save_2D_CG(CDCE)HE_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CG(CDCE)HE' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_NH-NH_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NH-NH NOESY' _Sample_label $sample_1 save_ save_3D_MET-MET_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D MET-MET NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_15N-edited_NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-edited NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_13C-edited_NOESY_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-edited NOESY' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_24 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_2D_13C-edited_NOESY_25 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-edited NOESY' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_26 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_5 save_ save_2D_13C-edited_NOESY_27 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-edited NOESY' _Sample_label $sample_5 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 70 . mM pH 6.3 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 external direct . . . 1.00 DSS N 15 'methyl protons' ppm 0.00 external indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' CBCACOCAHA HN(CO)CA '3D CC-TOCSY-NNH' '3D HCC-TOCSY' '3D HCCH-TOCSY' '2D CG(CB)HB' '2D CG(CD)HD' '2D CG(CDCE)HE' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA HA H 4.298 0.003 . 2 1 1 ALA HB H 1.65 0.003 . 3 1 1 ALA CA C 52.238 0.03 . 4 1 1 ALA CB C 19.77 0.03 . 5 2 2 PHE H H 9.313 0.003 . 6 2 2 PHE HA H 4.29 0.003 . 7 2 2 PHE HB2 H 3.318 0.003 . 8 2 2 PHE HB3 H 3.175 0.003 . 9 2 2 PHE HD1 H 7.49 0.003 . 10 2 2 PHE HD2 H 7.49 0.003 . 11 2 2 PHE HE1 H 7.265 0.003 . 12 2 2 PHE HE2 H 7.265 0.003 . 13 2 2 PHE HZ H 7.75 0.003 . 14 2 2 PHE C C 173.7 0.03 . 15 2 2 PHE CA C 60.231 0.03 . 16 2 2 PHE CB C 41.5 0.03 . 17 2 2 PHE CD1 C 131.717 0.03 . 18 2 2 PHE CE1 C 131 0.03 . 19 2 2 PHE CZ C 131.1 0.03 . 20 2 2 PHE N N 121.104 0.03 . 21 3 3 THR H H 7.116 0.003 . 22 3 3 THR HA H 3.978 0.003 . 23 3 3 THR HB H 3.978 0.003 . 24 3 3 THR HG2 H 1.348 0.003 . 25 3 3 THR C C 175 0.03 . 26 3 3 THR CA C 63.715 0.03 . 27 3 3 THR CB C 70.053 0.03 . 28 3 3 THR CG2 C 22.621 0.03 . 29 3 3 THR N N 112.612 0.03 . 30 4 4 GLY H H 8.988 0.003 . 31 4 4 GLY HA2 H 3.786 0.003 . 32 4 4 GLY HA3 H 3.895 0.003 . 33 4 4 GLY C C 169.8 0.03 . 34 4 4 GLY CA C 45.46 0.03 . 35 4 4 GLY N N 118.625 0.03 . 36 5 5 LYS H H 7.791 0.003 . 37 5 5 LYS HA H 5.15 0.003 . 38 5 5 LYS HB2 H 1.502 0.003 . 39 5 5 LYS HB3 H 1.596 0.003 . 40 5 5 LYS HG2 H 1.33 0.003 . 41 5 5 LYS HG3 H 1.139 0.003 . 42 5 5 LYS HD2 H 1.529 0.003 . 43 5 5 LYS HD3 H 1.529 0.003 . 44 5 5 LYS HE2 H 2.719 0.003 . 45 5 5 LYS HE3 H 2.719 0.003 . 46 5 5 LYS C C 174.4 0.03 . 47 5 5 LYS CA C 55.042 0.03 . 48 5 5 LYS CB C 35.7 0.03 . 49 5 5 LYS CG C 26.2 0.03 . 50 5 5 LYS CD C 29.657 0.03 . 51 5 5 LYS CE C 41.728 0.03 . 52 5 5 LYS N N 122.048 0.03 . 53 6 6 PHE H H 9.638 0.003 . 54 6 6 PHE HA H 5.521 0.003 . 55 6 6 PHE HB2 H 2.68 0.003 . 56 6 6 PHE HB3 H 2.68 0.003 . 57 6 6 PHE HD1 H 6.867 0.003 . 58 6 6 PHE HD2 H 6.867 0.003 . 59 6 6 PHE C C 173.9 0.03 . 60 6 6 PHE CA C 55.674 0.03 . 61 6 6 PHE CB C 43.26 0.03 . 62 6 6 PHE CD2 C 132.3 0.03 . 63 6 6 PHE N N 125.358 0.03 . 64 7 7 GLU H H 9.441 0.003 . 65 7 7 GLU HA H 5.15 0.003 . 66 7 7 GLU HB2 H 2.126 0.003 . 67 7 7 GLU HB3 H 1.955 0.003 . 68 7 7 GLU C C 175.3 0.03 . 69 7 7 GLU CA C 54.803 0.03 . 70 7 7 GLU CB C 35.3 0.03 . 71 7 7 GLU N N 126.103 0.03 . 72 8 8 MET H H 8.162 0.003 . 73 8 8 MET HA H 4.38 0.003 . 74 8 8 MET HB2 H 1.955 0.003 . 75 8 8 MET HB3 H 2.126 0.003 . 76 8 8 MET HG2 H 2.31 0.003 . 77 8 8 MET HG3 H 2.691 0.003 . 78 8 8 MET HE H 2.013 0.003 . 79 8 8 MET C C 173.7 0.03 . 80 8 8 MET CA C 59.854 0.03 . 81 8 8 MET CB C 35.324 0.03 . 82 8 8 MET CG C 33.452 0.03 . 83 8 8 MET CE C 19.185 0.03 . 84 8 8 MET N N 131.059 0.03 . 85 9 9 GLU H H 10.218 0.003 . 86 9 9 GLU HA H 4.641 0.003 . 87 9 9 GLU HB2 H 2.064 0.003 . 88 9 9 GLU HB3 H 2.292 0.003 . 89 9 9 GLU HG2 H 2.184 0.003 . 90 9 9 GLU HG3 H 2.184 0.003 . 91 9 9 GLU C C 175.5 0.03 . 92 9 9 GLU CA C 56.8 0.03 . 93 9 9 GLU CB C 33.66 0.03 . 94 9 9 GLU CG C 36.68 0.03 . 95 9 9 GLU N N 129.267 0.03 . 96 10 10 SER H H 8.473 0.003 . 97 10 10 SER HA H 4.811 0.003 . 98 10 10 SER HB2 H 3.9 0.003 . 99 10 10 SER HB3 H 3.85 0.003 . 100 10 10 SER C C 171.1 0.03 . 101 10 10 SER CA C 57.702 0.03 . 102 10 10 SER CB C 65.777 0.03 . 103 10 10 SER N N 116.706 0.03 . 104 11 11 GLU H H 8.423 0.003 . 105 11 11 GLU HA H 5.392 0.003 . 106 11 11 GLU HB2 H 2.237 0.003 . 107 11 11 GLU HB3 H 2.345 0.003 . 108 11 11 GLU HG2 H 2.283 0.003 . 109 11 11 GLU HG3 H 2.283 0.003 . 110 11 11 GLU C C 174.8 0.03 . 111 11 11 GLU CA C 54.711 0.03 . 112 11 11 GLU CB C 31.779 0.03 . 113 11 11 GLU CG C 34.048 0.03 . 114 11 11 GLU N N 118.423 0.03 . 115 12 12 LYS H H 8.247 0.003 . 116 12 12 LYS HA H 4.617 0.003 . 117 12 12 LYS HB2 H 1.503 0.003 . 118 12 12 LYS HB3 H 1.685 0.003 . 119 12 12 LYS HG2 H 1.344 0.003 . 120 12 12 LYS HG3 H 1.344 0.003 . 121 12 12 LYS HD2 H 1.62 0.003 . 122 12 12 LYS HD3 H 1.62 0.003 . 123 12 12 LYS HE2 H 2.886 0.003 . 124 12 12 LYS HE3 H 2.886 0.003 . 125 12 12 LYS C C 174.4 0.03 . 126 12 12 LYS CA C 56.185 0.03 . 127 12 12 LYS CB C 37.424 0.03 . 128 12 12 LYS CG C 25.105 0.03 . 129 12 12 LYS CD C 29.436 0.03 . 130 12 12 LYS CE C 41.255 0.03 . 131 12 12 LYS N N 121.837 0.03 . 132 13 13 ASN H H 8.813 0.003 . 133 13 13 ASN HA H 4.691 0.003 . 134 13 13 ASN HB2 H 3.615 0.003 . 135 13 13 ASN HB3 H 3.151 0.003 . 136 13 13 ASN HD21 H 7.817 0.003 . 137 13 13 ASN HD22 H 7.173 0.003 . 138 13 13 ASN C C 174.9 0.03 . 139 13 13 ASN CA C 54.18 0.03 . 140 13 13 ASN CB C 36.8 0.03 . 141 13 13 ASN N N 119.574 0.03 . 142 13 13 ASN ND2 N 114.69 0.03 . 143 14 14 TYR H H 8.519 0.003 . 144 14 14 TYR HA H 4.27 0.003 . 145 14 14 TYR HB2 H 3.2 0.003 . 146 14 14 TYR HB3 H 3.034 0.003 . 147 14 14 TYR HD1 H 7.255 0.003 . 148 14 14 TYR HD2 H 7.255 0.003 . 149 14 14 TYR HE1 H 6.766 0.003 . 150 14 14 TYR HE2 H 6.766 0.003 . 151 14 14 TYR C C 175.9 0.03 . 152 14 14 TYR CA C 63.201 0.03 . 153 14 14 TYR CB C 40.046 0.03 . 154 14 14 TYR CD2 C 134.5 0.03 . 155 14 14 TYR CE2 C 118.5 0.03 . 156 14 14 TYR N N 120.449 0.03 . 157 15 15 ASP H H 8.552 0.003 . 158 15 15 ASP HA H 3.8 0.003 . 159 15 15 ASP HB2 H 2.696 0.003 . 160 15 15 ASP HB3 H 2.533 0.003 . 161 15 15 ASP C C 178.4 0.03 . 162 15 15 ASP CA C 59.536 0.03 . 163 15 15 ASP CB C 41.3 0.03 . 164 15 15 ASP N N 119.792 0.03 . 165 16 16 GLU H H 8.83 0.003 . 166 16 16 GLU HA H 3.938 0.003 . 167 16 16 GLU HB2 H 1.974 0.003 . 168 16 16 GLU HB3 H 1.974 0.003 . 169 16 16 GLU HG2 H 2.382 0.003 . 170 16 16 GLU HG3 H 2.382 0.003 . 171 16 16 GLU C C 178.8 0.03 . 172 16 16 GLU CA C 59.153 0.03 . 173 16 16 GLU CB C 30.009 0.03 . 174 16 16 GLU CG C 36.893 0.03 . 175 16 16 GLU N N 119.131 0.03 . 176 17 17 PHE H H 7.815 0.003 . 177 17 17 PHE HA H 4.083 0.003 . 178 17 17 PHE HB2 H 3.009 0.003 . 179 17 17 PHE HB3 H 2.878 0.003 . 180 17 17 PHE HD1 H 6.71 0.003 . 181 17 17 PHE HD2 H 6.71 0.003 . 182 17 17 PHE HZ H 7.22 0.003 . 183 17 17 PHE C C 176.5 0.03 . 184 17 17 PHE CA C 62.14 0.03 . 185 17 17 PHE CB C 41.595 0.03 . 186 17 17 PHE CD2 C 131.4 0.03 . 187 17 17 PHE CZ C 129.1 0.03 . 188 17 17 PHE N N 120.758 0.03 . 189 18 18 MET H H 8.412 0.003 . 190 18 18 MET HA H 3.966 0.003 . 191 18 18 MET HB2 H 1.523 0.003 . 192 18 18 MET HB3 H 1.212 0.003 . 193 18 18 MET HG2 H 2.117 0.003 . 194 18 18 MET HG3 H 1.833 0.003 . 195 18 18 MET HE H 1.693 0.003 . 196 18 18 MET C C 178.5 0.03 . 197 18 18 MET CA C 56.848 0.03 . 198 18 18 MET CB C 31.757 0.03 . 199 18 18 MET CG C 33.577 0.03 . 200 18 18 MET CE C 19.296 0.03 . 201 18 18 MET N N 117.491 0.03 . 202 19 19 LYS H H 7.085 0.003 . 203 19 19 LYS HA H 3.94 0.003 . 204 19 19 LYS HB2 H 1.769 0.003 . 205 19 19 LYS HB3 H 1.769 0.003 . 206 19 19 LYS HG2 H 1.52 0.003 . 207 19 19 LYS HG3 H 1.286 0.003 . 208 19 19 LYS HD2 H 1.635 0.003 . 209 19 19 LYS HD3 H 1.635 0.003 . 210 19 19 LYS HE2 H 2.903 0.003 . 211 19 19 LYS HE3 H 2.903 0.003 . 212 19 19 LYS C C 180.3 0.03 . 213 19 19 LYS CA C 59.579 0.03 . 214 19 19 LYS CB C 32.527 0.03 . 215 19 19 LYS CG C 25.3 0.03 . 216 19 19 LYS CD C 29.672 0.03 . 217 19 19 LYS CE C 41.912 0.03 . 218 19 19 LYS N N 118.604 0.03 . 219 20 20 LEU H H 7.252 0.003 . 220 20 20 LEU HA H 3.978 0.003 . 221 20 20 LEU HB2 H 1.734 0.003 . 222 20 20 LEU HB3 H 1.286 0.003 . 223 20 20 LEU HG H 1.719 0.003 . 224 20 20 LEU HD1 H 0.83 0.003 . 225 20 20 LEU HD2 H 0.922 0.003 . 226 20 20 LEU C C 178 0.03 . 227 20 20 LEU CA C 57.33 0.03 . 228 20 20 LEU CB C 41.995 0.03 . 229 20 20 LEU CG C 26.997 0.03 . 230 20 20 LEU CD1 C 23.04 0.03 . 231 20 20 LEU CD2 C 26.236 0.03 . 232 20 20 LEU N N 124.606 0.03 . 233 21 21 LEU H H 7.72 0.003 . 234 21 21 LEU HA H 3.745 0.003 . 235 21 21 LEU HB2 H 1.51 0.003 . 236 21 21 LEU HB3 H 1.107 0.003 . 237 21 21 LEU HG H 1.39 0.003 . 238 21 21 LEU HD1 H 0.768 0.003 . 239 21 21 LEU HD2 H 0.752 0.003 . 240 21 21 LEU C C 175.9 0.03 . 241 21 21 LEU CA C 55.37 0.03 . 242 21 21 LEU CB C 43.021 0.03 . 243 21 21 LEU CG C 26.248 0.03 . 244 21 21 LEU CD1 C 26.1 0.03 . 245 21 21 LEU CD2 C 26.6 0.03 . 246 21 21 LEU N N 121.068 0.03 . 247 22 22 GLY H H 7.39 0.003 . 248 22 22 GLY HA2 H 3.525 0.003 . 249 22 22 GLY HA3 H 4.012 0.003 . 250 22 22 GLY C C 174.6 0.03 . 251 22 22 GLY CA C 45.354 0.03 . 252 22 22 GLY N N 106.136 0.03 . 253 23 23 ILE H H 7.332 0.003 . 254 23 23 ILE HA H 3.875 0.003 . 255 23 23 ILE HB H 1.53 0.003 . 256 23 23 ILE HG12 H 1.37 0.003 . 257 23 23 ILE HG13 H 1.166 0.003 . 258 23 23 ILE HG2 H 0.91 0.003 . 259 23 23 ILE HD1 H 0.531 0.003 . 260 23 23 ILE C C 175.4 0.03 . 261 23 23 ILE CA C 58.887 0.03 . 262 23 23 ILE CB C 35.736 0.03 . 263 23 23 ILE CG1 C 26.9 0.03 . 264 23 23 ILE CG2 C 18.375 0.03 . 265 23 23 ILE CD1 C 9.752 0.03 . 266 23 23 ILE N N 123.3 0.03 . 267 24 24 SER H H 8.557 0.003 . 268 24 24 SER HA H 4.266 0.003 . 269 24 24 SER HB2 H 4.179 0.003 . 270 24 24 SER HB3 H 4.179 0.003 . 271 24 24 SER C C 175.7 0.03 . 272 24 24 SER CA C 59.034 0.03 . 273 24 24 SER CB C 64.309 0.03 . 274 24 24 SER N N 125.085 0.03 . 275 25 25 SER H H 8.981 0.003 . 276 25 25 SER HA H 3.957 0.003 . 277 25 25 SER HB2 H 3.953 0.003 . 278 25 25 SER HB3 H 3.953 0.003 . 279 25 25 SER C C 176.2 0.03 . 280 25 25 SER CA C 62.438 0.03 . 281 25 25 SER CB C 62.732 0.03 . 282 25 25 SER N N 121.15 0.03 . 283 26 26 ASP H H 8.651 0.003 . 284 26 26 ASP HA H 4.362 0.003 . 285 26 26 ASP HB2 H 2.649 0.003 . 286 26 26 ASP HB3 H 2.557 0.003 . 287 26 26 ASP C C 178.5 0.03 . 288 26 26 ASP CA C 56.867 0.03 . 289 26 26 ASP CB C 40.125 0.03 . 290 26 26 ASP N N 121.524 0.03 . 291 27 27 VAL H H 7.336 0.003 . 292 27 27 VAL HA H 3.446 0.003 . 293 27 27 VAL HB H 2.085 0.003 . 294 27 27 VAL HG1 H 0.885 0.003 . 295 27 27 VAL HG2 H 0.762 0.003 . 296 27 27 VAL C C 176.8 0.03 . 297 27 27 VAL CA C 66.436 0.03 . 298 27 27 VAL CB C 31.103 0.03 . 299 27 27 VAL CG1 C 23.748 0.03 . 300 27 27 VAL CG2 C 22.7 0.03 . 301 27 27 VAL N N 125.741 0.03 . 302 28 28 ILE H H 8.363 0.003 . 303 28 28 ILE HA H 3.445 0.003 . 304 28 28 ILE HB H 1.903 0.003 . 305 28 28 ILE HG12 H 1.573 0.003 . 306 28 28 ILE HG13 H 0.286 0.003 . 307 28 28 ILE HG2 H 0.825 0.003 . 308 28 28 ILE HD1 H 0.535 0.003 . 309 28 28 ILE C C 179.6 0.03 . 310 28 28 ILE CA C 65.934 0.03 . 311 28 28 ILE CB C 37.981 0.03 . 312 28 28 ILE CG1 C 30.414 0.03 . 313 28 28 ILE CG2 C 18.033 0.03 . 314 28 28 ILE CD1 C 13.581 0.03 . 315 28 28 ILE N N 123.631 0.03 . 316 29 29 GLU H H 7.528 0.003 . 317 29 29 GLU HA H 4.36 0.003 . 318 29 29 GLU HB2 H 2.158 0.003 . 319 29 29 GLU HB3 H 2.07 0.003 . 320 29 29 GLU HG2 H 2.499 0.003 . 321 29 29 GLU HG3 H 2.424 0.003 . 322 29 29 GLU C C 178.9 0.03 . 323 29 29 GLU CA C 58.567 0.03 . 324 29 29 GLU CB C 29.141 0.03 . 325 29 29 GLU CG C 35.227 0.03 . 326 29 29 GLU N N 118.657 0.03 . 327 30 30 LYS H H 7.829 0.003 . 328 30 30 LYS HA H 4.092 0.003 . 329 30 30 LYS HB2 H 1.855 0.003 . 330 30 30 LYS HB3 H 1.855 0.003 . 331 30 30 LYS HG2 H 1.518 0.003 . 332 30 30 LYS HG3 H 1.589 0.003 . 333 30 30 LYS HD2 H 1.637 0.003 . 334 30 30 LYS HD3 H 1.637 0.003 . 335 30 30 LYS HE2 H 2.902 0.003 . 336 30 30 LYS HE3 H 2.902 0.003 . 337 30 30 LYS C C 178.9 0.03 . 338 30 30 LYS CA C 59.635 0.03 . 339 30 30 LYS CB C 33.338 0.03 . 340 30 30 LYS CG C 25.546 0.03 . 341 30 30 LYS CD C 29.465 0.03 . 342 30 30 LYS CE C 41.805 0.03 . 343 30 30 LYS N N 123.425 0.03 . 344 31 31 ALA H H 8.515 0.003 . 345 31 31 ALA HA H 4.332 0.003 . 346 31 31 ALA HB H 1.547 0.003 . 347 31 31 ALA C C 178.5 0.03 . 348 31 31 ALA CA C 52.83 0.03 . 349 31 31 ALA CB C 19.178 0.03 . 350 31 31 ALA N N 121.488 0.03 . 351 32 32 ARG H H 7.233 0.003 . 352 32 32 ARG HA H 3.586 0.003 . 353 32 32 ARG HB2 H 2.23 0.003 . 354 32 32 ARG HB3 H 1.758 0.003 . 355 32 32 ARG HG2 H 1.484 0.003 . 356 32 32 ARG HG3 H 1.343 0.003 . 357 32 32 ARG HD2 H 3.457 0.003 . 358 32 32 ARG HD3 H 3.127 0.003 . 359 32 32 ARG C C 177.2 0.03 . 360 32 32 ARG CA C 59.3 0.03 . 361 32 32 ARG CB C 30.58 0.03 . 362 32 32 ARG CG C 27.1 0.03 . 363 32 32 ARG CD C 42.87 0.03 . 364 32 32 ARG N N 124.006 0.03 . 365 33 33 ASN H H 9.102 0.003 . 366 33 33 ASN HA H 4.362 0.003 . 367 33 33 ASN HB2 H 3.007 0.003 . 368 33 33 ASN HB3 H 3.007 0.003 . 369 33 33 ASN HD21 H 7.71 0.003 . 370 33 33 ASN HD22 H 7.039 0.003 . 371 33 33 ASN C C 173.9 0.03 . 372 33 33 ASN CA C 54.461 0.03 . 373 33 33 ASN CB C 38.22 0.03 . 374 33 33 ASN N N 120.925 0.03 . 375 33 33 ASN ND2 N 117.14 0.03 . 376 34 34 PHE H H 7.956 0.003 . 377 34 34 PHE HA H 4.315 0.003 . 378 34 34 PHE HB2 H 3.312 0.003 . 379 34 34 PHE HB3 H 3.2 0.003 . 380 34 34 PHE HD1 H 7.229 0.003 . 381 34 34 PHE HD2 H 7.229 0.003 . 382 34 34 PHE HE1 H 7.469 0.003 . 383 34 34 PHE HE2 H 7.469 0.003 . 384 34 34 PHE HZ H 6.96 0.003 . 385 34 34 PHE C C 175.8 0.03 . 386 34 34 PHE CA C 59.642 0.03 . 387 34 34 PHE CB C 40.256 0.03 . 388 34 34 PHE CD1 C 131.7 0.03 . 389 34 34 PHE CE1 C 131.3 0.03 . 390 34 34 PHE CZ C 128.8 0.03 . 391 34 34 PHE N N 124.992 0.03 . 392 35 35 LYS H H 7.962 0.003 . 393 35 35 LYS HA H 4.242 0.003 . 394 35 35 LYS HB2 H 1.54 0.003 . 395 35 35 LYS HB3 H 1.54 0.003 . 396 35 35 LYS HG2 H 1.249 0.003 . 397 35 35 LYS HG3 H 1.4 0.003 . 398 35 35 LYS HD2 H 1.589 0.003 . 399 35 35 LYS HD3 H 1.589 0.003 . 400 35 35 LYS HE2 H 2.99 0.003 . 401 35 35 LYS HE3 H 2.99 0.003 . 402 35 35 LYS C C 172.9 0.03 . 403 35 35 LYS CA C 55.485 0.03 . 404 35 35 LYS CB C 31.131 0.03 . 405 35 35 LYS CG C 24.903 0.03 . 406 35 35 LYS CD C 29.298 0.03 . 407 35 35 LYS CE C 42.424 0.03 . 408 35 35 LYS N N 131.675 0.03 . 409 36 36 ILE H H 7.79 0.003 . 410 36 36 ILE HA H 4.332 0.003 . 411 36 36 ILE HB H 1.851 0.003 . 412 36 36 ILE HG12 H 2.182 0.003 . 413 36 36 ILE HG13 H 1.469 0.003 . 414 36 36 ILE HG2 H 1.012 0.003 . 415 36 36 ILE HD1 H 1.212 0.003 . 416 36 36 ILE C C 176.8 0.03 . 417 36 36 ILE CA C 63.928 0.03 . 418 36 36 ILE CB C 39.64 0.03 . 419 36 36 ILE CG1 C 30.65 0.03 . 420 36 36 ILE CG2 C 15.67 0.03 . 421 36 36 ILE CD1 C 14.188 0.03 . 422 36 36 ILE N N 129.29 0.03 . 423 37 37 VAL H H 8.49 0.003 . 424 37 37 VAL HA H 5.391 0.003 . 425 37 37 VAL HB H 2.281 0.003 . 426 37 37 VAL HG1 H 1.162 0.003 . 427 37 37 VAL HG2 H 1.011 0.003 . 428 37 37 VAL C C 175.3 0.03 . 429 37 37 VAL CA C 60.902 0.03 . 430 37 37 VAL CB C 34.272 0.03 . 431 37 37 VAL CG1 C 22.207 0.03 . 432 37 37 VAL CG2 C 20.798 0.03 . 433 37 37 VAL N N 134.011 0.03 . 434 38 38 THR H H 9.522 0.003 . 435 38 38 THR HA H 5.124 0.003 . 436 38 38 THR HB H 3.851 0.003 . 437 38 38 THR HG2 H 0.912 0.003 . 438 38 38 THR C C 173.2 0.03 . 439 38 38 THR CA C 62.291 0.03 . 440 38 38 THR CB C 70.294 0.03 . 441 38 38 THR CG2 C 21.602 0.03 . 442 38 38 THR N N 129.769 0.03 . 443 39 39 GLU H H 9.452 0.003 . 444 39 39 GLU HA H 5.23 0.003 . 445 39 39 GLU HB2 H 2.039 0.003 . 446 39 39 GLU HB3 H 1.768 0.003 . 447 39 39 GLU HG2 H 2.142 0.003 . 448 39 39 GLU HG3 H 2.142 0.003 . 449 39 39 GLU C C 174.1 0.03 . 450 39 39 GLU CA C 54.816 0.03 . 451 39 39 GLU CB C 33.58 0.03 . 452 39 39 GLU CG C 36.215 0.03 . 453 39 39 GLU N N 131.503 0.03 . 454 40 40 VAL H H 9.449 0.003 . 455 40 40 VAL HA H 4.87 0.003 . 456 40 40 VAL HB H 2.291 0.003 . 457 40 40 VAL HG1 H 0.862 0.003 . 458 40 40 VAL HG2 H -0.266 0.003 . 459 40 40 VAL C C 175.9 0.03 . 460 40 40 VAL CA C 60.664 0.03 . 461 40 40 VAL CB C 35.063 0.03 . 462 40 40 VAL CG1 C 23.558 0.03 . 463 40 40 VAL CG2 C 19.443 0.03 . 464 40 40 VAL N N 129.937 0.03 . 465 41 41 GLN H H 9.051 0.003 . 466 41 41 GLN HA H 4.532 0.003 . 467 41 41 GLN HB2 H 1.99 0.003 . 468 41 41 GLN HB3 H 1.99 0.003 . 469 41 41 GLN HG2 H 2.28 0.003 . 470 41 41 GLN HG3 H 2.153 0.003 . 471 41 41 GLN HE21 H 7.631 0.003 . 472 41 41 GLN HE22 H 6.741 0.003 . 473 41 41 GLN C C 173.1 0.03 . 474 41 41 GLN CA C 55.706 0.03 . 475 41 41 GLN CB C 31.4 0.03 . 476 41 41 GLN CG C 33.836 0.03 . 477 41 41 GLN N N 129.83 0.03 . 478 41 41 GLN NE2 N 115.006 0.03 . 479 42 42 GLN H H 8.334 0.003 . 480 42 42 GLN HA H 4.313 0.003 . 481 42 42 GLN HB2 H 1.87 0.003 . 482 42 42 GLN HB3 H 1.03 0.003 . 483 42 42 GLN HG2 H 1.797 0.003 . 484 42 42 GLN HG3 H 0.863 0.003 . 485 42 42 GLN HE21 H 7.59 0.003 . 486 42 42 GLN HE22 H 7.03 0.003 . 487 42 42 GLN C C 173.7 0.03 . 488 42 42 GLN CA C 53.975 0.03 . 489 42 42 GLN CB C 30.05 0.03 . 490 42 42 GLN CG C 32.48 0.03 . 491 42 42 GLN N N 131.52 0.03 . 492 42 42 GLN NE2 N 111.103 0.03 . 493 43 43 ASP H H 8.86 0.003 . 494 43 43 ASP HA H 4.771 0.003 . 495 43 43 ASP HB2 H 2.65 0.003 . 496 43 43 ASP HB3 H 2.379 0.003 . 497 43 43 ASP C C 175.7 0.03 . 498 43 43 ASP CA C 52.764 0.03 . 499 43 43 ASP CB C 41.94 0.03 . 500 43 43 ASP N N 131.6 0.03 . 501 44 44 GLY H H 8.845 0.003 . 502 44 44 GLY HA2 H 3.561 0.003 . 503 44 44 GLY HA3 H 4.007 0.003 . 504 44 44 GLY C C 174.1 0.03 . 505 44 44 GLY CA C 47.653 0.03 . 506 44 44 GLY N N 117.374 0.03 . 507 45 45 GLN H H 8.973 0.003 . 508 45 45 GLN HA H 4.496 0.003 . 509 45 45 GLN HB2 H 2.556 0.003 . 510 45 45 GLN HB3 H 2.556 0.003 . 511 45 45 GLN HG2 H 2.482 0.003 . 512 45 45 GLN HG3 H 2.358 0.003 . 513 45 45 GLN HE21 H 7.486 0.003 . 514 45 45 GLN HE22 H 6.756 0.003 . 515 45 45 GLN C C 174.4 0.03 . 516 45 45 GLN CA C 55.735 0.03 . 517 45 45 GLN CB C 29.921 0.03 . 518 45 45 GLN CG C 34.626 0.03 . 519 45 45 GLN N N 128.23 0.03 . 520 45 45 GLN NE2 N 114.015 0.03 . 521 46 46 ASP H H 8.025 0.003 . 522 46 46 ASP HA H 5.132 0.003 . 523 46 46 ASP HB2 H 2.933 0.003 . 524 46 46 ASP HB3 H 2.692 0.003 . 525 46 46 ASP C C 174.8 0.03 . 526 46 46 ASP CA C 54.4 0.03 . 527 46 46 ASP CB C 41.648 0.03 . 528 46 46 ASP N N 122.8 0.03 . 529 47 47 PHE H H 9.285 0.003 . 530 47 47 PHE HA H 5.054 0.003 . 531 47 47 PHE HB2 H 1.975 0.003 . 532 47 47 PHE HB3 H 1.341 0.003 . 533 47 47 PHE HD1 H 7.001 0.003 . 534 47 47 PHE HD2 H 7.001 0.003 . 535 47 47 PHE HE1 H 7.001 0.003 . 536 47 47 PHE HE2 H 7.001 0.003 . 537 47 47 PHE C C 176.5 0.03 . 538 47 47 PHE CA C 57.222 0.03 . 539 47 47 PHE CB C 43.761 0.03 . 540 47 47 PHE CD1 C 130.8 0.03 . 541 47 47 PHE CE1 C 130.8 0.03 . 542 47 47 PHE N N 124.596 0.03 . 543 48 48 THR H H 8.777 0.003 . 544 48 48 THR HA H 4.843 0.003 . 545 48 48 THR HB H 4.061 0.003 . 546 48 48 THR HG2 H 1.176 0.003 . 547 48 48 THR C C 172.8 0.03 . 548 48 48 THR CA C 63.213 0.03 . 549 48 48 THR CB C 69.966 0.03 . 550 48 48 THR CG2 C 21.339 0.03 . 551 48 48 THR N N 120.954 0.03 . 552 49 49 TRP H H 9.841 0.003 . 553 49 49 TRP HA H 5.077 0.003 . 554 49 49 TRP HB2 H 3.636 0.003 . 555 49 49 TRP HB3 H 2.93 0.003 . 556 49 49 TRP HD1 H 6.958 0.003 . 557 49 49 TRP HE1 H 10.419 0.003 . 558 49 49 TRP HE3 H 7.398 0.003 . 559 49 49 TRP HZ2 H 7.516 0.003 . 560 49 49 TRP HZ3 H 6.546 0.003 . 561 49 49 TRP HH2 H 6.913 0.003 . 562 49 49 TRP C C 175.9 0.03 . 563 49 49 TRP CA C 57.93 0.03 . 564 49 49 TRP CB C 32.726 0.03 . 565 49 49 TRP CD1 C 125.692 0.03 . 566 49 49 TRP CE3 C 119.911 0.03 . 567 49 49 TRP CZ2 C 115.3 0.03 . 568 49 49 TRP CZ3 C 121.7 0.03 . 569 49 49 TRP CH2 C 122.9 0.03 . 570 49 49 TRP N N 134.26 0.03 . 571 49 49 TRP NE1 N 135.913 0.03 . 572 50 50 SER H H 9.602 0.003 . 573 50 50 SER HA H 6.292 0.003 . 574 50 50 SER HB2 H 3.672 0.003 . 575 50 50 SER HB3 H 3.49 0.003 . 576 50 50 SER C C 172.3 0.03 . 577 50 50 SER CA C 57.437 0.03 . 578 50 50 SER CB C 65.922 0.03 . 579 50 50 SER N N 130.865 0.03 . 580 51 51 GLN H H 9.078 0.003 . 581 51 51 GLN HA H 5.247 0.003 . 582 51 51 GLN HB2 H 2.557 0.003 . 583 51 51 GLN HB3 H 1.678 0.003 . 584 51 51 GLN HG2 H 3.066 0.003 . 585 51 51 GLN HG3 H 2.427 0.003 . 586 51 51 GLN HE21 H 6.473 0.003 . 587 51 51 GLN HE22 H 8.104 0.003 . 588 51 51 GLN C C 174.7 0.03 . 589 51 51 GLN CA C 57.1 0.03 . 590 51 51 GLN CB C 28.6 0.03 . 591 51 51 GLN CG C 32.8 0.03 . 592 51 51 GLN N N 124.467 0.03 . 593 51 51 GLN NE2 N 108.37 0.03 . 594 52 52 HIS H H 9.684 0.003 . 595 52 52 HIS HA H 5.565 0.003 . 596 52 52 HIS HB2 H 3.895 0.003 . 597 52 52 HIS HB3 H 3.699 0.003 . 598 52 52 HIS HD2 H 6.809 0.003 . 599 52 52 HIS HE1 H 8.273 0.003 . 600 52 52 HIS C C 174.3 0.03 . 601 52 52 HIS CA C 54.54 0.03 . 602 52 52 HIS CB C 29.703 0.03 . 603 52 52 HIS CD2 C 118.5 0.03 . 604 52 52 HIS CE1 C 137.945 0.03 . 605 52 52 HIS N N 125.488 0.03 . 606 53 53 TYR H H 8.636 0.003 . 607 53 53 TYR HA H 5.322 0.003 . 608 53 53 TYR HB2 H 3.89 0.003 . 609 53 53 TYR HB3 H 2.526 0.003 . 610 53 53 TYR HD1 H 6.917 0.003 . 611 53 53 TYR HD2 H 6.917 0.003 . 612 53 53 TYR HE1 H 6.356 0.003 . 613 53 53 TYR HE2 H 6.356 0.003 . 614 53 53 TYR C C 174.2 0.03 . 615 53 53 TYR CA C 55.56 0.03 . 616 53 53 TYR CB C 40.468 0.03 . 617 53 53 TYR CD1 C 134.75 0.03 . 618 53 53 TYR CE1 C 117.05 0.03 . 619 53 53 TYR N N 123.991 0.03 . 620 54 54 SER H H 8.333 0.003 . 621 54 54 SER HA H 2.571 0.003 . 622 54 54 SER HB2 H 3.623 0.003 . 623 54 54 SER HB3 H 3.915 0.003 . 624 54 54 SER C C 173.7 0.03 . 625 54 54 SER CA C 60.977 0.03 . 626 54 54 SER CB C 63.148 0.03 . 627 54 54 SER N N 120.406 0.03 . 628 55 55 GLY H H 8.451 0.003 . 629 55 55 GLY HA2 H 3.673 0.003 . 630 55 55 GLY HA3 H 4.012 0.003 . 631 55 55 GLY C C 175.2 0.03 . 632 55 55 GLY CA C 45.907 0.03 . 633 55 55 GLY N N 112.039 0.03 . 634 56 56 GLY H H 8.021 0.003 . 635 56 56 GLY HA2 H 3.745 0.003 . 636 56 56 GLY HA3 H 3.745 0.003 . 637 56 56 GLY C C 174.5 0.03 . 638 56 56 GLY CA C 46.42 0.03 . 639 56 56 GLY N N 109.789 0.03 . 640 57 57 HIS H H 6.274 0.003 . 641 57 57 HIS HA H 4.485 0.003 . 642 57 57 HIS HB2 H 2.449 0.003 . 643 57 57 HIS HB3 H 1.102 0.003 . 644 57 57 HIS HD2 H 7.437 0.003 . 645 57 57 HIS HE1 H 8.453 0.003 . 646 57 57 HIS C C 173.7 0.03 . 647 57 57 HIS CA C 56.141 0.03 . 648 57 57 HIS CB C 29.904 0.03 . 649 57 57 HIS CD2 C 120.5 0.03 . 650 57 57 HIS CE1 C 136.2 0.03 . 651 57 57 HIS N N 118.585 0.03 . 652 58 58 THR H H 8.588 0.003 . 653 58 58 THR HA H 5.489 0.003 . 654 58 58 THR HB H 3.804 0.003 . 655 58 58 THR HG2 H 0.95 0.003 . 656 58 58 THR C C 173.5 0.03 . 657 58 58 THR CA C 61.95 0.03 . 658 58 58 THR CB C 72.461 0.03 . 659 58 58 THR CG2 C 21.7 0.03 . 660 58 58 THR N N 120.326 0.03 . 661 59 59 MET H H 9.136 0.003 . 662 59 59 MET HA H 5.008 0.003 . 663 59 59 MET HB2 H 2.727 0.003 . 664 59 59 MET HB3 H 2.484 0.003 . 665 59 59 MET HG2 H 2.484 0.003 . 666 59 59 MET HG3 H 2.365 0.003 . 667 59 59 MET HE H 1.933 0.003 . 668 59 59 MET C C 173.9 0.03 . 669 59 59 MET CA C 55.106 0.03 . 670 59 59 MET CB C 36.583 0.03 . 671 59 59 MET CG C 30.257 0.03 . 672 59 59 MET CE C 16.158 0.03 . 673 59 59 MET N N 129.782 0.03 . 674 60 60 THR H H 8.751 0.003 . 675 60 60 THR HA H 5.103 0.003 . 676 60 60 THR HB H 3.733 0.003 . 677 60 60 THR HG2 H 1.104 0.003 . 678 60 60 THR C C 172.6 0.03 . 679 60 60 THR CA C 62.397 0.03 . 680 60 60 THR CB C 71.632 0.03 . 681 60 60 THR CG2 C 22.02 0.03 . 682 60 60 THR N N 123.344 0.03 . 683 61 61 ASN H H 8.913 0.003 . 684 61 61 ASN HA H 5.181 0.003 . 685 61 61 ASN HB2 H 2.729 0.003 . 686 61 61 ASN HB3 H 2.556 0.003 . 687 61 61 ASN HD21 H 8.463 0.003 . 688 61 61 ASN HD22 H 7.757 0.003 . 689 61 61 ASN C C 172.4 0.03 . 690 61 61 ASN CA C 53.013 0.03 . 691 61 61 ASN CB C 45.679 0.03 . 692 61 61 ASN N N 127.403 0.03 . 693 61 61 ASN ND2 N 119.27 0.03 . 694 62 62 LYS H H 9.274 0.003 . 695 62 62 LYS HA H 5.488 0.003 . 696 62 62 LYS HB2 H 1.929 0.003 . 697 62 62 LYS HB3 H 1.721 0.003 . 698 62 62 LYS HG2 H 1.453 0.003 . 699 62 62 LYS HG3 H 1.635 0.003 . 700 62 62 LYS HD2 H 1.446 0.003 . 701 62 62 LYS HD3 H 1.446 0.003 . 702 62 62 LYS HE2 H 2.908 0.003 . 703 62 62 LYS HE3 H 2.908 0.003 . 704 62 62 LYS C C 174.8 0.03 . 705 62 62 LYS CA C 55.258 0.03 . 706 62 62 LYS CB C 36.29 0.03 . 707 62 62 LYS CG C 25.596 0.03 . 708 62 62 LYS CD C 29.436 0.03 . 709 62 62 LYS CE C 41.934 0.03 . 710 62 62 LYS N N 123.956 0.03 . 711 63 63 PHE H H 8.315 0.003 . 712 63 63 PHE HA H 4.956 0.003 . 713 63 63 PHE HB2 H 3.214 0.003 . 714 63 63 PHE HB3 H 3.007 0.003 . 715 63 63 PHE HD1 H 6.561 0.003 . 716 63 63 PHE HD2 H 6.561 0.003 . 717 63 63 PHE HE1 H 6.435 0.003 . 718 63 63 PHE HE2 H 6.435 0.003 . 719 63 63 PHE HZ H 6.156 0.003 . 720 63 63 PHE C C 172.5 0.03 . 721 63 63 PHE CA C 56.417 0.03 . 722 63 63 PHE CB C 41.298 0.03 . 723 63 63 PHE CD2 C 131.3 0.03 . 724 63 63 PHE CE2 C 130.1 0.03 . 725 63 63 PHE CZ C 128.1 0.03 . 726 63 63 PHE N N 117.353 0.03 . 727 64 64 THR H H 8.034 0.003 . 728 64 64 THR HA H 5.497 0.003 . 729 64 64 THR HB H 3.664 0.003 . 730 64 64 THR HG2 H 1.315 0.003 . 731 64 64 THR C C 175.5 0.03 . 732 64 64 THR CA C 61.318 0.03 . 733 64 64 THR CB C 72.186 0.03 . 734 64 64 THR CG2 C 21.69 0.03 . 735 64 64 THR N N 120.981 0.03 . 736 65 65 VAL H H 9.239 0.003 . 737 65 65 VAL HA H 3.998 0.003 . 738 65 65 VAL HB H 2.194 0.003 . 739 65 65 VAL HG1 H 1.193 0.003 . 740 65 65 VAL HG2 H 1.016 0.003 . 741 65 65 VAL C C 176.8 0.03 . 742 65 65 VAL CA C 64.724 0.03 . 743 65 65 VAL CB C 32.15 0.03 . 744 65 65 VAL CG1 C 23 0.03 . 745 65 65 VAL CG2 C 23.05 0.03 . 746 65 65 VAL N N 130.369 0.03 . 747 66 66 GLY H H 9.18 0.003 . 748 66 66 GLY HA2 H 3.585 0.003 . 749 66 66 GLY HA3 H 4.231 0.003 . 750 66 66 GLY C C 173.2 0.03 . 751 66 66 GLY CA C 45.457 0.03 . 752 66 66 GLY N N 113.765 0.03 . 753 67 67 LYS H H 7.909 0.003 . 754 67 67 LYS HA H 4.714 0.003 . 755 67 67 LYS HB2 H 1.6 0.003 . 756 67 67 LYS HB3 H 1.757 0.003 . 757 67 67 LYS HG2 H 1.397 0.003 . 758 67 67 LYS HG3 H 1.757 0.003 . 759 67 67 LYS HD2 H 1.6 0.003 . 760 67 67 LYS HD3 H 1.6 0.003 . 761 67 67 LYS HE2 H 3.036 0.003 . 762 67 67 LYS HE3 H 3.036 0.003 . 763 67 67 LYS C C 174.6 0.03 . 764 67 67 LYS CA C 54.445 0.03 . 765 67 67 LYS CB C 36.184 0.03 . 766 67 67 LYS CG C 24.892 0.03 . 767 67 67 LYS CD C 29.321 0.03 . 768 67 67 LYS CE C 42.297 0.03 . 769 67 67 LYS N N 122.87 0.03 . 770 68 68 GLU H H 8.809 0.003 . 771 68 68 GLU HA H 4.243 0.003 . 772 68 68 GLU HB2 H 1.885 0.003 . 773 68 68 GLU HB3 H 1.885 0.003 . 774 68 68 GLU HG2 H 2.037 0.003 . 775 68 68 GLU HG3 H 2.072 0.003 . 776 68 68 GLU C C 176.6 0.03 . 777 68 68 GLU CA C 58.298 0.03 . 778 68 68 GLU CB C 30.363 0.03 . 779 68 68 GLU CG C 37.792 0.03 . 780 68 68 GLU N N 129.229 0.03 . 781 69 69 SER H H 9.112 0.003 . 782 69 69 SER HA H 5.017 0.003 . 783 69 69 SER HB2 H 4.238 0.003 . 784 69 69 SER HB3 H 3.854 0.003 . 785 69 69 SER C C 171.3 0.03 . 786 69 69 SER CA C 58.046 0.03 . 787 69 69 SER CB C 67.03 0.03 . 788 69 69 SER N N 125.649 0.03 . 789 70 70 ASN H H 8.75 0.003 . 790 70 70 ASN HA H 4.917 0.003 . 791 70 70 ASN HB2 H 2.752 0.003 . 792 70 70 ASN HB3 H 2.451 0.003 . 793 70 70 ASN HD21 H 7.57 0.003 . 794 70 70 ASN HD22 H 6.849 0.003 . 795 70 70 ASN C C 173.4 0.03 . 796 70 70 ASN CA C 53.75 0.03 . 797 70 70 ASN CB C 39.351 0.03 . 798 70 70 ASN N N 124.967 0.03 . 799 70 70 ASN ND2 N 115.49 0.03 . 800 71 71 ILE H H 9.007 0.003 . 801 71 71 ILE HA H 4.069 0.003 . 802 71 71 ILE HG12 H 1.261 0.003 . 803 71 71 ILE HG13 H 0.508 0.003 . 804 71 71 ILE HG2 H 0.571 0.003 . 805 71 71 ILE HD1 H 0.509 0.003 . 806 71 71 ILE C C 173.2 0.03 . 807 71 71 ILE CA C 57.377 0.03 . 808 71 71 ILE CB C 37.346 0.03 . 809 71 71 ILE CG1 C 27.458 0.03 . 810 71 71 ILE CG2 C 19.776 0.03 . 811 71 71 ILE CD1 C 9.547 0.03 . 812 71 71 ILE N N 129.158 0.03 . 813 72 72 GLN H H 8.98 0.003 . 814 72 72 GLN HA H 5.565 0.003 . 815 72 72 GLN HB2 H 2.023 0.003 . 816 72 72 GLN HB3 H 2.023 0.003 . 817 72 72 GLN HG2 H 2.498 0.003 . 818 72 72 GLN HG3 H 2.231 0.003 . 819 72 72 GLN HE21 H 7.502 0.003 . 820 72 72 GLN HE22 H 6.751 0.003 . 821 72 72 GLN C C 176.4 0.03 . 822 72 72 GLN CA C 54.526 0.03 . 823 72 72 GLN CB C 32.467 0.03 . 824 72 72 GLN CG C 34.83 0.03 . 825 72 72 GLN N N 126.221 0.03 . 826 72 72 GLN NE2 N 113.853 0.03 . 827 73 73 THR H H 8.747 0.003 . 828 73 73 THR HA H 4.5 0.003 . 829 73 73 THR HB H 5.21 0.003 . 830 73 73 THR HG2 H 1.193 0.003 . 831 73 73 THR C C 176.9 0.03 . 832 73 73 THR CA C 60.56 0.03 . 833 73 73 THR CB C 69.884 0.03 . 834 73 73 THR CG2 C 23.126 0.03 . 835 73 73 THR N N 113.83 0.03 . 836 74 74 MET H H 8.913 0.003 . 837 74 74 MET HA H 4.233 0.003 . 838 74 74 MET HB2 H 2.099 0.003 . 839 74 74 MET HB3 H 1.818 0.003 . 840 74 74 MET HG2 H 2.405 0.003 . 841 74 74 MET HG3 H 2.405 0.003 . 842 74 74 MET HE H 1.78 0.003 . 843 74 74 MET C C 177.9 0.03 . 844 74 74 MET CA C 59.644 0.03 . 845 74 74 MET CB C 33.366 0.03 . 846 74 74 MET CG C 31.877 0.03 . 847 74 74 MET CE C 16.513 0.03 . 848 74 74 MET N N 123.527 0.03 . 849 75 75 GLY H H 8.155 0.003 . 850 75 75 GLY HA2 H 3.757 0.003 . 851 75 75 GLY HA3 H 4.241 0.003 . 852 75 75 GLY C C 174.8 0.03 . 853 75 75 GLY CA C 45.422 0.03 . 854 75 75 GLY N N 107.692 0.03 . 855 76 76 GLY H H 7.771 0.003 . 856 76 76 GLY HA2 H 3.664 0.003 . 857 76 76 GLY HA3 H 4.233 0.003 . 858 76 76 GLY C C 174.4 0.03 . 859 76 76 GLY CA C 45.613 0.03 . 860 76 76 GLY N N 110.712 0.03 . 861 77 77 LYS H H 7.619 0.003 . 862 77 77 LYS HA H 4.48 0.003 . 863 77 77 LYS HB2 H 1.798 0.003 . 864 77 77 LYS HB3 H 1.877 0.003 . 865 77 77 LYS HG2 H 1.298 0.003 . 866 77 77 LYS HG3 H 1.395 0.003 . 867 77 77 LYS HD2 H 1.586 0.003 . 868 77 77 LYS HD3 H 1.586 0.003 . 869 77 77 LYS HE2 H 2.909 0.003 . 870 77 77 LYS HE3 H 2.909 0.003 . 871 77 77 LYS C C 175.7 0.03 . 872 77 77 LYS CA C 56.146 0.03 . 873 77 77 LYS CB C 33.1 0.03 . 874 77 77 LYS CG C 25.378 0.03 . 875 77 77 LYS CD C 29.191 0.03 . 876 77 77 LYS CE C 42.486 0.03 . 877 77 77 LYS N N 124.365 0.03 . 878 78 78 THR H H 8.49 0.003 . 879 78 78 THR HA H 5.583 0.003 . 880 78 78 THR HB H 3.985 0.003 . 881 78 78 THR HG2 H 1.104 0.003 . 882 78 78 THR C C 173.9 0.03 . 883 78 78 THR CA C 61.306 0.03 . 884 78 78 THR CB C 70.656 0.03 . 885 78 78 THR N N 120.355 0.03 . 886 79 79 PHE H H 9.338 0.003 . 887 79 79 PHE HA H 4.919 0.003 . 888 79 79 PHE HB2 H 3.014 0.003 . 889 79 79 PHE HB3 H 2.879 0.003 . 890 79 79 PHE HD1 H 6.84 0.003 . 891 79 79 PHE HD2 H 6.84 0.003 . 892 79 79 PHE HE1 H 6.525 0.003 . 893 79 79 PHE HE2 H 6.525 0.003 . 894 79 79 PHE HZ H 6.503 0.003 . 895 79 79 PHE C C 171.6 0.03 . 896 79 79 PHE CA C 55.569 0.03 . 897 79 79 PHE CB C 39.897 0.03 . 898 79 79 PHE CD2 C 132.5 0.03 . 899 79 79 PHE CE2 C 129.9 0.03 . 900 79 79 PHE CZ C 128 0.03 . 901 79 79 PHE N N 127.275 0.03 . 902 80 80 LYS H H 8.379 0.003 . 903 80 80 LYS HA H 4.932 0.003 . 904 80 80 LYS HB2 H 1.733 0.003 . 905 80 80 LYS HB3 H 1.52 0.003 . 906 80 80 LYS HG2 H 1.381 0.003 . 907 80 80 LYS HG3 H 1.381 0.003 . 908 80 80 LYS HD2 H 1.458 0.003 . 909 80 80 LYS HD3 H 1.458 0.003 . 910 80 80 LYS HE2 H 2.901 0.003 . 911 80 80 LYS HE3 H 2.901 0.003 . 912 80 80 LYS C C 176.1 0.03 . 913 80 80 LYS CA C 54.931 0.03 . 914 80 80 LYS CB C 34.559 0.03 . 915 80 80 LYS CG C 25.145 0.03 . 916 80 80 LYS CD C 29.174 0.03 . 917 80 80 LYS CE C 42.14 0.03 . 918 80 80 LYS N N 121.07 0.03 . 919 81 81 ALA H H 8.874 0.003 . 920 81 81 ALA HA H 4.821 0.003 . 921 81 81 ALA HB H 1.25 0.003 . 922 81 81 ALA C C 176.2 0.03 . 923 81 81 ALA CA C 51.108 0.03 . 924 81 81 ALA CB C 24.31 0.03 . 925 81 81 ALA N N 125.676 0.03 . 926 82 82 THR H H 8.941 0.003 . 927 82 82 THR HA H 4.48 0.003 . 928 82 82 THR HB H 3.996 0.003 . 929 82 82 THR HG2 H 0.846 0.003 . 930 82 82 THR C C 172.9 0.03 . 931 82 82 THR CA C 61.874 0.03 . 932 82 82 THR CB C 68.955 0.03 . 933 82 82 THR N N 122.024 0.03 . 934 83 83 VAL H H 9.57 0.003 . 935 83 83 VAL HA H 3.74 0.003 . 936 83 83 VAL HB H 1.503 0.003 . 937 83 83 VAL HG1 H 0.401 0.003 . 938 83 83 VAL HG2 H -0.089 0.003 . 939 83 83 VAL C C 175.2 0.03 . 940 83 83 VAL CA C 62.41 0.03 . 941 83 83 VAL CB C 32.277 0.03 . 942 83 83 VAL CG1 C 22.553 0.03 . 943 83 83 VAL CG2 C 21.046 0.03 . 944 83 83 VAL N N 133.618 0.03 . 945 84 84 GLN H H 8.283 0.003 . 946 84 84 GLN HA H 4.921 0.003 . 947 84 84 GLN HB2 H 2.102 0.003 . 948 84 84 GLN HB3 H 1.688 0.003 . 949 84 84 GLN HG2 H 2.39 0.003 . 950 84 84 GLN HG3 H 2.29 0.003 . 951 84 84 GLN HE21 H 7.45 0.003 . 952 84 84 GLN HE22 H 6.901 0.003 . 953 84 84 GLN C C 174.4 0.03 . 954 84 84 GLN CA C 54.058 0.03 . 955 84 84 GLN CB C 31.331 0.03 . 956 84 84 GLN CG C 32.619 0.03 . 957 84 84 GLN N N 127.425 0.03 . 958 84 84 GLN NE2 N 113.26 0.03 . 959 85 85 MET H H 8.776 0.003 . 960 85 85 MET HA H 5.556 0.003 . 961 85 85 MET HB2 H 2.521 0.003 . 962 85 85 MET HB3 H 2.521 0.003 . 963 85 85 MET HG2 H 2.29 0.003 . 964 85 85 MET HG3 H 2.29 0.003 . 965 85 85 MET HE H 2.253 0.003 . 966 85 85 MET C C 175.5 0.03 . 967 85 85 MET CA C 54.611 0.03 . 968 85 85 MET CB C 35.819 0.03 . 969 85 85 MET CG C 32.583 0.03 . 970 85 85 MET CE C 17.695 0.03 . 971 85 85 MET N N 122.734 0.03 . 972 86 86 GLU H H 9.093 0.003 . 973 86 86 GLU HA H 4.642 0.003 . 974 86 86 GLU HB2 H 1.821 0.003 . 975 86 86 GLU HB3 H 1.91 0.003 . 976 86 86 GLU HG2 H 2.107 0.003 . 977 86 86 GLU HG3 H 2.107 0.003 . 978 86 86 GLU C C 177 0.03 . 979 86 86 GLU CA C 54.885 0.03 . 980 86 86 GLU CB C 31.464 0.03 . 981 86 86 GLU CG C 35.789 0.03 . 982 86 86 GLU N N 129.873 0.03 . 983 87 87 GLY H H 9.251 0.003 . 984 87 87 GLY HA2 H 3.68 0.003 . 985 87 87 GLY HA3 H 3.89 0.003 . 986 87 87 GLY C C 175.3 0.03 . 987 87 87 GLY CA C 47.818 0.03 . 988 87 87 GLY N N 120.82 0.03 . 989 88 88 GLY H H 8.723 0.003 . 990 88 88 GLY HA2 H 3.68 0.003 . 991 88 88 GLY HA3 H 4.1 0.003 . 992 88 88 GLY C C 172.9 0.03 . 993 88 88 GLY CA C 45.475 0.03 . 994 88 88 GLY N N 112.669 0.03 . 995 89 89 LYS H H 7.883 0.003 . 996 89 89 LYS HA H 5.05 0.003 . 997 89 89 LYS HB2 H 1.74 0.003 . 998 89 89 LYS HB3 H 1.838 0.003 . 999 89 89 LYS HG2 H 1.29 0.003 . 1000 89 89 LYS HG3 H 1.43 0.003 . 1001 89 89 LYS HD2 H 1.569 0.003 . 1002 89 89 LYS HD3 H 1.569 0.003 . 1003 89 89 LYS HE2 H 2.958 0.003 . 1004 89 89 LYS HE3 H 2.958 0.003 . 1005 89 89 LYS C C 175.9 0.03 . 1006 89 89 LYS CA C 55.1 0.03 . 1007 89 89 LYS CB C 34.705 0.03 . 1008 89 89 LYS CG C 24.864 0.03 . 1009 89 89 LYS CD C 29.691 0.03 . 1010 89 89 LYS CE C 41.831 0.03 . 1011 89 89 LYS N N 122.617 0.03 . 1012 90 90 LEU H H 9.062 0.003 . 1013 90 90 LEU HA H 4.906 0.003 . 1014 90 90 LEU HB2 H 1.432 0.003 . 1015 90 90 LEU HB3 H 0.708 0.003 . 1016 90 90 LEU HG H 1.231 0.003 . 1017 90 90 LEU HD1 H -0.113 0.003 . 1018 90 90 LEU HD2 H 0.257 0.003 . 1019 90 90 LEU C C 176.8 0.03 . 1020 90 90 LEU CA C 54.128 0.03 . 1021 90 90 LEU CB C 42.99 0.03 . 1022 90 90 LEU CG C 30.177 0.03 . 1023 90 90 LEU CD1 C 26.43 0.03 . 1024 90 90 LEU CD2 C 23.685 0.03 . 1025 90 90 LEU N N 125.886 0.03 . 1026 91 91 VAL H H 8.791 0.003 . 1027 91 91 VAL HA H 4.798 0.003 . 1028 91 91 VAL HB H 1.616 0.003 . 1029 91 91 VAL HG1 H 0.79 0.003 . 1030 91 91 VAL HG2 H 0.707 0.003 . 1031 91 91 VAL C C 175 0.03 . 1032 91 91 VAL CA C 61.176 0.03 . 1033 91 91 VAL CB C 35.762 0.03 . 1034 91 91 VAL CG1 C 21.426 0.03 . 1035 91 91 VAL CG2 C 21.378 0.03 . 1036 91 91 VAL N N 123.5 0.03 . 1037 92 92 VAL H H 8.477 0.003 . 1038 92 92 VAL HA H 4.36 0.003 . 1039 92 92 VAL HB H 1.377 0.003 . 1040 92 92 VAL HG1 H 0.512 0.003 . 1041 92 92 VAL HG2 H 0.45 0.003 . 1042 92 92 VAL C C 172.8 0.03 . 1043 92 92 VAL CA C 59.785 0.03 . 1044 92 92 VAL CB C 35.409 0.03 . 1045 92 92 VAL CG1 C 22.625 0.03 . 1046 92 92 VAL CG2 C 20.96 0.03 . 1047 92 92 VAL N N 125.622 0.03 . 1048 93 93 ASN H H 8.104 0.003 . 1049 93 93 ASN HA H 5.363 0.003 . 1050 93 93 ASN HB2 H 2.634 0.003 . 1051 93 93 ASN HB3 H 2.489 0.003 . 1052 93 93 ASN HD21 H 7.826 0.003 . 1053 93 93 ASN HD22 H 7.189 0.003 . 1054 93 93 ASN C C 173 0.03 . 1055 93 93 ASN CA C 53.38 0.03 . 1056 93 93 ASN CB C 42.652 0.03 . 1057 93 93 ASN N N 124.962 0.03 . 1058 93 93 ASN ND2 N 119.349 0.03 . 1059 94 94 PHE H H 9.053 0.003 . 1060 94 94 PHE HA H 5.369 0.003 . 1061 94 94 PHE HB2 H 3.452 0.003 . 1062 94 94 PHE HB3 H 2.77 0.003 . 1063 94 94 PHE HD1 H 7.189 0.003 . 1064 94 94 PHE HD2 H 7.189 0.003 . 1065 94 94 PHE HE1 H 7.109 0.003 . 1066 94 94 PHE HE2 H 7.109 0.003 . 1067 94 94 PHE HZ H 6.961 0.003 . 1068 94 94 PHE CA C 53.724 0.03 . 1069 94 94 PHE CB C 39.3 0.03 . 1070 94 94 PHE CD1 C 131.8 0.03 . 1071 94 94 PHE CE1 C 130.3 0.03 . 1072 94 94 PHE CZ C 128.3 0.03 . 1073 94 94 PHE N N 125.723 0.03 . 1074 95 95 PRO HA H 4.339 0.003 . 1075 95 95 PRO HB2 H 2.274 0.003 . 1076 95 95 PRO HB3 H 1.891 0.003 . 1077 95 95 PRO HG2 H 2.16 0.003 . 1078 95 95 PRO HG3 H 1.989 0.003 . 1079 95 95 PRO HD2 H 3.996 0.003 . 1080 95 95 PRO HD3 H 3.589 0.003 . 1081 95 95 PRO CA C 65.861 0.03 . 1082 95 95 PRO CB C 30.636 0.03 . 1083 95 95 PRO CG C 28.7 0.03 . 1084 95 95 PRO CD C 50.425 0.03 . 1085 96 96 ASN H H 7.779 0.003 . 1086 96 96 ASN HA H 4.537 0.003 . 1087 96 96 ASN HB2 H 3.188 0.003 . 1088 96 96 ASN HB3 H 2.715 0.003 . 1089 96 96 ASN HD21 H 7.58 0.003 . 1090 96 96 ASN HD22 H 6.813 0.003 . 1091 96 96 ASN C C 173.1 0.03 . 1092 96 96 ASN CA C 54.211 0.03 . 1093 96 96 ASN CB C 39.73 0.03 . 1094 96 96 ASN N N 121.15 0.03 . 1095 96 96 ASN ND2 N 115.07 0.03 . 1096 97 97 TYR H H 7.914 0.003 . 1097 97 97 TYR HA H 5.081 0.003 . 1098 97 97 TYR HB2 H 2.945 0.003 . 1099 97 97 TYR HB3 H 2.63 0.003 . 1100 97 97 TYR HD1 H 6.702 0.003 . 1101 97 97 TYR HD2 H 6.702 0.003 . 1102 97 97 TYR HE1 H 6.52 0.003 . 1103 97 97 TYR HE2 H 6.52 0.003 . 1104 97 97 TYR C C 173.1 0.03 . 1105 97 97 TYR CA C 59.513 0.03 . 1106 97 97 TYR CB C 43.2 0.03 . 1107 97 97 TYR CD1 C 132.2 0.03 . 1108 97 97 TYR CE1 C 116.8 0.03 . 1109 97 97 TYR N N 118.785 0.03 . 1110 98 98 HIS H H 7.844 0.003 . 1111 98 98 HIS HA H 5.271 0.003 . 1112 98 98 HIS HB2 H 3.127 0.003 . 1113 98 98 HIS HB3 H 2.931 0.003 . 1114 98 98 HIS HD2 H 7.315 0.003 . 1115 98 98 HIS HE1 H 8.306 0.003 . 1116 98 98 HIS C C 171.8 0.03 . 1117 98 98 HIS CA C 54.033 0.03 . 1118 98 98 HIS CB C 32.63 0.03 . 1119 98 98 HIS CD2 C 120.6 0.03 . 1120 98 98 HIS CE1 C 136.2 0.03 . 1121 98 98 HIS N N 129.852 0.03 . 1122 99 99 GLN H H 7.985 0.003 . 1123 99 99 GLN HA H 5.387 0.003 . 1124 99 99 GLN HG2 H 1.611 0.003 . 1125 99 99 GLN HG3 H 2.727 0.003 . 1126 99 99 GLN HE21 H 6.189 0.003 . 1127 99 99 GLN HE22 H 5.59 0.003 . 1128 99 99 GLN C C 174.8 0.03 . 1129 99 99 GLN CA C 54.544 0.03 . 1130 99 99 GLN CB C 32.463 0.03 . 1131 99 99 GLN CG C 33.462 0.03 . 1132 99 99 GLN N N 128.968 0.03 . 1133 99 99 GLN NE2 N 108.58 0.03 . 1134 100 100 THR H H 8.74 0.003 . 1135 100 100 THR HA H 5.58 0.003 . 1136 100 100 THR HB H 4.062 0.003 . 1137 100 100 THR HG2 H 1.11 0.003 . 1138 100 100 THR C C 174.2 0.03 . 1139 100 100 THR CA C 59.808 0.03 . 1140 100 100 THR CB C 71.927 0.03 . 1141 100 100 THR CG2 C 22.03 0.03 . 1142 100 100 THR N N 117.419 0.03 . 1143 101 101 SER H H 8.624 0.003 . 1144 101 101 SER HA H 5.451 0.003 . 1145 101 101 SER HB2 H 3.965 0.003 . 1146 101 101 SER HB3 H 3.599 0.003 . 1147 101 101 SER C C 172.6 0.03 . 1148 101 101 SER CA C 57.92 0.03 . 1149 101 101 SER CB C 66.137 0.03 . 1150 101 101 SER N N 119.338 0.03 . 1151 102 102 GLU H H 9.138 0.003 . 1152 102 102 GLU HA H 4.97 0.003 . 1153 102 102 GLU HG2 H 2.23 0.003 . 1154 102 102 GLU HG3 H 2.085 0.003 . 1155 102 102 GLU C C 172.7 0.03 . 1156 102 102 GLU CA C 55.405 0.03 . 1157 102 102 GLU CB C 34.797 0.03 . 1158 102 102 GLU CG C 36.076 0.03 . 1159 102 102 GLU N N 127.385 0.03 . 1160 103 103 ILE H H 8.398 0.003 . 1161 103 103 ILE HA H 4.974 0.003 . 1162 103 103 ILE HB H 1.637 0.003 . 1163 103 103 ILE HG12 H 0.648 0.003 . 1164 103 103 ILE HG13 H 0.318 0.003 . 1165 103 103 ILE HG2 H 0.636 0.003 . 1166 103 103 ILE HD1 H 0.325 0.003 . 1167 103 103 ILE C C 176.4 0.03 . 1168 103 103 ILE CA C 57.479 0.03 . 1169 103 103 ILE CB C 35.168 0.03 . 1170 103 103 ILE CG1 C 25.056 0.03 . 1171 103 103 ILE CG2 C 17.07 0.03 . 1172 103 103 ILE CD1 C 10.797 0.03 . 1173 103 103 ILE N N 127.226 0.03 . 1174 104 104 VAL H H 9.104 0.003 . 1175 104 104 VAL HA H 4.201 0.003 . 1176 104 104 VAL HB H 1.887 0.003 . 1177 104 104 VAL HG1 H 0.843 0.003 . 1178 104 104 VAL HG2 H 0.763 0.003 . 1179 104 104 VAL C C 177.2 0.03 . 1180 104 104 VAL CA C 61.414 0.03 . 1181 104 104 VAL CB C 33.442 0.03 . 1182 104 104 VAL CG1 C 20.883 0.03 . 1183 104 104 VAL CG2 C 20.392 0.03 . 1184 104 104 VAL N N 132.916 0.03 . 1185 105 105 GLY H H 9.235 0.003 . 1186 105 105 GLY HA2 H 3.68 0.003 . 1187 105 105 GLY HA3 H 3.888 0.003 . 1188 105 105 GLY C C 174.2 0.03 . 1189 105 105 GLY CA C 47.818 0.03 . 1190 105 105 GLY N N 122.576 0.03 . 1191 106 106 ASP H H 8.664 0.003 . 1192 106 106 ASP HA H 4.606 0.003 . 1193 106 106 ASP HB2 H 2.935 0.003 . 1194 106 106 ASP HB3 H 2.664 0.003 . 1195 106 106 ASP C C 174 0.03 . 1196 106 106 ASP CA C 54.706 0.03 . 1197 106 106 ASP CB C 41.696 0.03 . 1198 106 106 ASP N N 124.955 0.03 . 1199 107 107 LYS H H 7.757 0.003 . 1200 107 107 LYS HA H 5.042 0.003 . 1201 107 107 LYS HB2 H 1.615 0.003 . 1202 107 107 LYS HB3 H 1.818 0.003 . 1203 107 107 LYS HG2 H 1.39 0.003 . 1204 107 107 LYS HG3 H 1.526 0.003 . 1205 107 107 LYS HD2 H 1.588 0.003 . 1206 107 107 LYS HD3 H 1.588 0.003 . 1207 107 107 LYS HE2 H 2.983 0.003 . 1208 107 107 LYS HE3 H 2.983 0.003 . 1209 107 107 LYS C C 174.2 0.03 . 1210 107 107 LYS CA C 54.812 0.03 . 1211 107 107 LYS CB C 35.448 0.03 . 1212 107 107 LYS CG C 26.054 0.03 . 1213 107 107 LYS CD C 29.53 0.03 . 1214 107 107 LYS CE C 42.793 0.03 . 1215 107 107 LYS N N 119.046 0.03 . 1216 108 108 LEU H H 8.504 0.003 . 1217 108 108 LEU HA H 4.617 0.003 . 1218 108 108 LEU HB2 H 1.22 0.003 . 1219 108 108 LEU HB3 H -0.167 0.003 . 1220 108 108 LEU HG H 1.364 0.003 . 1221 108 108 LEU HD1 H 0.836 0.003 . 1222 108 108 LEU HD2 H 0.608 0.003 . 1223 108 108 LEU C C 175.1 0.03 . 1224 108 108 LEU CA C 54.612 0.03 . 1225 108 108 LEU CB C 42.9 0.03 . 1226 108 108 LEU CG C 27.816 0.03 . 1227 108 108 LEU CD1 C 23.153 0.03 . 1228 108 108 LEU CD2 C 26.096 0.03 . 1229 108 108 LEU N N 125.56 0.03 . 1230 109 109 VAL H H 9.661 0.003 . 1231 109 109 VAL HA H 4.699 0.003 . 1232 109 109 VAL HB H 1.976 0.003 . 1233 109 109 VAL HG1 H 0.905 0.003 . 1234 109 109 VAL HG2 H 0.825 0.003 . 1235 109 109 VAL C C 175.8 0.03 . 1236 109 109 VAL CA C 62.412 0.03 . 1237 109 109 VAL CB C 34 0.03 . 1238 109 109 VAL CG1 C 21.539 0.03 . 1239 109 109 VAL CG2 C 20.6 0.03 . 1240 109 109 VAL N N 134.15 0.03 . 1241 110 110 GLU H H 9.243 0.003 . 1242 110 110 GLU HA H 5.563 0.003 . 1243 110 110 GLU HG2 H 2.408 0.003 . 1244 110 110 GLU HG3 H 2.022 0.003 . 1245 110 110 GLU C C 175 0.03 . 1246 110 110 GLU CA C 54.517 0.03 . 1247 110 110 GLU CB C 34.417 0.03 . 1248 110 110 GLU CG C 37.4 0.03 . 1249 110 110 GLU N N 132.115 0.03 . 1250 111 111 VAL H H 8.723 0.003 . 1251 111 111 VAL HA H 4.678 0.003 . 1252 111 111 VAL HB H 2.007 0.003 . 1253 111 111 VAL HG1 H 0.74 0.003 . 1254 111 111 VAL HG2 H 0.756 0.003 . 1255 111 111 VAL C C 175.5 0.03 . 1256 111 111 VAL CA C 62.18 0.03 . 1257 111 111 VAL CB C 34.272 0.03 . 1258 111 111 VAL CG1 C 22.42 0.03 . 1259 111 111 VAL CG2 C 20.39 0.03 . 1260 111 111 VAL N N 128.353 0.03 . 1261 112 112 SER H H 9.137 0.003 . 1262 112 112 SER HA H 5.382 0.003 . 1263 112 112 SER HB2 H 3.687 0.003 . 1264 112 112 SER HB3 H 3.345 0.003 . 1265 112 112 SER C C 172.5 0.03 . 1266 112 112 SER CA C 58.381 0.03 . 1267 112 112 SER CB C 66.624 0.03 . 1268 112 112 SER N N 128.718 0.03 . 1269 113 113 THR H H 9.179 0.003 . 1270 113 113 THR HA H 5.643 0.003 . 1271 113 113 THR HB H 3.672 0.003 . 1272 113 113 THR HG2 H 0.992 0.003 . 1273 113 113 THR C C 174.3 0.03 . 1274 113 113 THR CA C 61.834 0.03 . 1275 113 113 THR CB C 72.46 0.03 . 1276 113 113 THR CG2 C 21.43 0.03 . 1277 113 113 THR N N 122.067 0.03 . 1278 114 114 ILE H H 8.711 0.003 . 1279 114 114 ILE HA H 4.56 0.003 . 1280 114 114 ILE HB H 1.511 0.003 . 1281 114 114 ILE HG12 H 1.755 0.003 . 1282 114 114 ILE HG13 H 1.444 0.003 . 1283 114 114 ILE HG2 H 0.922 0.003 . 1284 114 114 ILE HD1 H 0.474 0.003 . 1285 114 114 ILE C C 176.4 0.03 . 1286 114 114 ILE CA C 60.737 0.03 . 1287 114 114 ILE CB C 42.081 0.03 . 1288 114 114 ILE CG1 C 27.87 0.03 . 1289 114 114 ILE CG2 C 17.763 0.03 . 1290 114 114 ILE CD1 C 14.747 0.03 . 1291 114 114 ILE N N 130.719 0.03 . 1292 115 115 GLY H H 8.419 0.003 . 1293 115 115 GLY HA2 H 3.68 0.003 . 1294 115 115 GLY HA3 H 3.855 0.003 . 1295 115 115 GLY C C 175.3 0.03 . 1296 115 115 GLY CA C 47.792 0.03 . 1297 115 115 GLY N N 118.119 0.03 . 1298 116 116 GLY H H 8.532 0.003 . 1299 116 116 GLY HA2 H 3.68 0.003 . 1300 116 116 GLY HA3 H 3.898 0.003 . 1301 116 116 GLY C C 175.2 0.03 . 1302 116 116 GLY CA C 45.36 0.03 . 1303 116 116 GLY N N 112.124 0.03 . 1304 117 117 VAL H H 8.396 0.003 . 1305 117 117 VAL HA H 4.217 0.003 . 1306 117 117 VAL HB H 2.33 0.003 . 1307 117 117 VAL HG1 H 0.966 0.003 . 1308 117 117 VAL HG2 H 0.981 0.003 . 1309 117 117 VAL C C 173.9 0.03 . 1310 117 117 VAL CA C 63.006 0.03 . 1311 117 117 VAL CB C 33.387 0.03 . 1312 117 117 VAL CG1 C 21.53 0.03 . 1313 117 117 VAL CG2 C 21.053 0.03 . 1314 117 117 VAL N N 127.447 0.03 . 1315 118 118 THR H H 8.712 0.003 . 1316 118 118 THR HA H 5.305 0.003 . 1317 118 118 THR HB H 3.753 0.003 . 1318 118 118 THR HG2 H 0.993 0.003 . 1319 118 118 THR C C 173.1 0.03 . 1320 118 118 THR CA C 61.985 0.03 . 1321 118 118 THR CB C 70.845 0.03 . 1322 118 118 THR CG2 C 23.134 0.03 . 1323 118 118 THR N N 126.688 0.03 . 1324 119 119 TYR H H 9.615 0.003 . 1325 119 119 TYR HA H 4.983 0.003 . 1326 119 119 TYR HB2 H 2.244 0.003 . 1327 119 119 TYR HB3 H 1.257 0.003 . 1328 119 119 TYR HD1 H 6.89 0.003 . 1329 119 119 TYR HD2 H 6.89 0.003 . 1330 119 119 TYR HE1 H 6.74 0.003 . 1331 119 119 TYR HE2 H 6.74 0.003 . 1332 119 119 TYR C C 172.9 0.03 . 1333 119 119 TYR CA C 55.429 0.03 . 1334 119 119 TYR CB C 42.139 0.03 . 1335 119 119 TYR CD1 C 134.4 0.03 . 1336 119 119 TYR CE1 C 116.15 0.03 . 1337 119 119 TYR N N 135.21 0.03 . 1338 120 120 GLU H H 6.86 0.003 . 1339 120 120 GLU HA H 5.04 0.003 . 1340 120 120 GLU HB2 H 1.737 0.003 . 1341 120 120 GLU HB3 H 1.566 0.003 . 1342 120 120 GLU HG2 H 1.935 0.003 . 1343 120 120 GLU HG3 H 1.935 0.003 . 1344 120 120 GLU C C 173.1 0.03 . 1345 120 120 GLU CA C 53.327 0.03 . 1346 120 120 GLU CB C 34.09 0.03 . 1347 120 120 GLU CG C 37.258 0.03 . 1348 120 120 GLU N N 127.423 0.03 . 1349 121 121 ARG H H 8.895 0.003 . 1350 121 121 ARG HA H 4.712 0.003 . 1351 121 121 ARG HB2 H 2.15 0.003 . 1352 121 121 ARG HB3 H 2.15 0.003 . 1353 121 121 ARG HG2 H 1.955 0.003 . 1354 121 121 ARG HG3 H 1.729 0.003 . 1355 121 121 ARG HD2 H 3.369 0.003 . 1356 121 121 ARG HD3 H 3.061 0.003 . 1357 121 121 ARG HE H 7.177 0.003 . 1358 121 121 ARG C C 174.2 0.03 . 1359 121 121 ARG CA C 55.184 0.03 . 1360 121 121 ARG CB C 36.024 0.03 . 1361 121 121 ARG CG C 27.791 0.03 . 1362 121 121 ARG CD C 44.295 0.03 . 1363 121 121 ARG N N 125.228 0.03 . 1364 122 122 VAL H H 8.855 0.003 . 1365 122 122 VAL HA H 4.935 0.003 . 1366 122 122 VAL HB H 2.211 0.003 . 1367 122 122 VAL HG1 H 0.898 0.003 . 1368 122 122 VAL C C 176.4 0.03 . 1369 122 122 VAL CA C 61.539 0.03 . 1370 122 122 VAL CB C 33.882 0.03 . 1371 122 122 VAL CG1 C 22.132 0.03 . 1372 122 122 VAL CG2 C 20.936 0.03 . 1373 122 122 VAL N N 130.918 0.03 . 1374 123 123 SER H H 9.642 0.003 . 1375 123 123 SER HA H 5.33 0.003 . 1376 123 123 SER HB2 H 3.845 0.003 . 1377 123 123 SER HB3 H 3.587 0.003 . 1378 123 123 SER C C 172.5 0.03 . 1379 123 123 SER CA C 57.592 0.03 . 1380 123 123 SER CB C 65.772 0.03 . 1381 123 123 SER N N 126.358 0.03 . 1382 124 124 LYS H H 8.846 0.003 . 1383 124 124 LYS HA H 4.718 0.003 . 1384 124 124 LYS HB2 H 2.001 0.003 . 1385 124 124 LYS HB3 H 2.001 0.003 . 1386 124 124 LYS HG2 H 1.332 0.003 . 1387 124 124 LYS HG3 H 1.7 0.003 . 1388 124 124 LYS HD2 H 1.71 0.003 . 1389 124 124 LYS HD3 H 1.71 0.003 . 1390 124 124 LYS HE2 H 3.03 0.003 . 1391 124 124 LYS HE3 H 3.03 0.003 . 1392 124 124 LYS C C 175.2 0.03 . 1393 124 124 LYS CA C 55.016 0.03 . 1394 124 124 LYS CB C 33.952 0.03 . 1395 124 124 LYS CG C 23.852 0.03 . 1396 124 124 LYS CD C 29.265 0.03 . 1397 124 124 LYS CE C 42.363 0.03 . 1398 124 124 LYS N N 128.123 0.03 . 1399 125 125 ARG H H 9.107 0.003 . 1400 125 125 ARG HA H 4.122 0.003 . 1401 125 125 ARG HB2 H 1.947 0.003 . 1402 125 125 ARG HB3 H 1.689 0.003 . 1403 125 125 ARG HG2 H 1.183 0.003 . 1404 125 125 ARG HG3 H 1.183 0.003 . 1405 125 125 ARG HD2 H 3.213 0.003 . 1406 125 125 ARG HD3 H 2.994 0.003 . 1407 125 125 ARG C C 176.5 0.03 . 1408 125 125 ARG CA C 58.097 0.03 . 1409 125 125 ARG CB C 31.178 0.03 . 1410 125 125 ARG CG C 28.8 0.03 . 1411 125 125 ARG CD C 43.5 0.03 . 1412 125 125 ARG N N 127.454 0.03 . 1413 126 126 LEU H H 9.229 0.003 . 1414 126 126 LEU HA H 4.393 0.003 . 1415 126 126 LEU HB2 H 1.455 0.003 . 1416 126 126 LEU HB3 H 1.383 0.003 . 1417 126 126 LEU HG H 1.528 0.003 . 1418 126 126 LEU HD1 H 0.802 0.003 . 1419 126 126 LEU HD2 H 0.812 0.003 . 1420 126 126 LEU C C 176.3 0.03 . 1421 126 126 LEU CA C 54.829 0.03 . 1422 126 126 LEU CB C 43.716 0.03 . 1423 126 126 LEU CG C 26.24 0.03 . 1424 126 126 LEU CD1 C 22.733 0.03 . 1425 126 126 LEU CD2 C 26.048 0.03 . 1426 126 126 LEU N N 131.025 0.03 . 1427 127 127 ALA H H 7.898 0.003 . 1428 127 127 ALA HA H 4.064 0.003 . 1429 127 127 ALA HB H 1.252 0.003 . 1430 127 127 ALA CA C 53.967 0.03 . 1431 127 127 ALA CB C 20.924 0.03 . 1432 127 127 ALA N N 131.563 0.03 . stop_ save_