data_19256 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignments and backbone amide relaxation data (T1-T2) for the complex of the FimH adhesin carbohydrate-binding domain with heptyl-mannose ; _BMRB_accession_number 19256 _BMRB_flat_file_name bmr19256.str _Entry_type original _Submission_date 2013-05-22 _Accession_date 2013-05-22 _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 Vanwetswinkel Sophie . . 2 'Van Nuland' N. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 802 "13C chemical shifts" 622 "15N chemical shifts" 171 "T1 relaxation values" 131 "T2 relaxation values" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-03-04 update author 'update entry citation' 2014-02-13 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 19066 'FimH adhesin carbohydrate-binding domain' 19254 'FimH Y48A mutant - Heptyl-mannose complex' 19255 'FimH Y48A mutant' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Study of the Structural and Dynamic Effects in the FimH Adhesin upon alfa-D-Heptyl Mannose Binding' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24476493 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vanwetswinkel Sophie . . 2 Volkov Alexander N. . 3 Sterckx Yann G.J. . 4 Garcia-Pino Abel . . 5 Buts Lieven . . 6 Vranken Wim F. . 7 Bouckaert Julie . . 8 Roy Rene . . 9 Wyns Lode . . 10 'van Nuland' Nico A.J. . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_name_full 'Journal of medicinal chemistry' _Journal_volume 57 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1416 _Page_last 1427 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'FimH -heptyl-mannose complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FIMH $FIMH heptyl-mannose $entity_KGM stop_ _System_molecular_weight 16907.9118 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_FIMH _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FIMH _Molecular_mass 16907.9118 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 158 _Mol_residue_sequence ; FACKTANGTAIPIGGGSANV YVNLAPVVNVGQNLVVDLST QIFCHNDYPETITDYVTLQR GSAYGGVLSNFSGTVKYSGS SYPFPTTSETPRVVYNSRTD KPWPVALYLTPVSSAGGVAI KAGSLIAVLILRQTNNYNSD DFQFVWNIYANNDVVVPT ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 ALA 3 CYS 4 LYS 5 THR 6 ALA 7 ASN 8 GLY 9 THR 10 ALA 11 ILE 12 PRO 13 ILE 14 GLY 15 GLY 16 GLY 17 SER 18 ALA 19 ASN 20 VAL 21 TYR 22 VAL 23 ASN 24 LEU 25 ALA 26 PRO 27 VAL 28 VAL 29 ASN 30 VAL 31 GLY 32 GLN 33 ASN 34 LEU 35 VAL 36 VAL 37 ASP 38 LEU 39 SER 40 THR 41 GLN 42 ILE 43 PHE 44 CYS 45 HIS 46 ASN 47 ASP 48 TYR 49 PRO 50 GLU 51 THR 52 ILE 53 THR 54 ASP 55 TYR 56 VAL 57 THR 58 LEU 59 GLN 60 ARG 61 GLY 62 SER 63 ALA 64 TYR 65 GLY 66 GLY 67 VAL 68 LEU 69 SER 70 ASN 71 PHE 72 SER 73 GLY 74 THR 75 VAL 76 LYS 77 TYR 78 SER 79 GLY 80 SER 81 SER 82 TYR 83 PRO 84 PHE 85 PRO 86 THR 87 THR 88 SER 89 GLU 90 THR 91 PRO 92 ARG 93 VAL 94 VAL 95 TYR 96 ASN 97 SER 98 ARG 99 THR 100 ASP 101 LYS 102 PRO 103 TRP 104 PRO 105 VAL 106 ALA 107 LEU 108 TYR 109 LEU 110 THR 111 PRO 112 VAL 113 SER 114 SER 115 ALA 116 GLY 117 GLY 118 VAL 119 ALA 120 ILE 121 LYS 122 ALA 123 GLY 124 SER 125 LEU 126 ILE 127 ALA 128 VAL 129 LEU 130 ILE 131 LEU 132 ARG 133 GLN 134 THR 135 ASN 136 ASN 137 TYR 138 ASN 139 SER 140 ASP 141 ASP 142 PHE 143 GLN 144 PHE 145 VAL 146 TRP 147 ASN 148 ILE 149 TYR 150 ALA 151 ASN 152 ASN 153 ASP 154 VAL 155 VAL 156 VAL 157 PRO 158 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 19066 FIMH 100.00 158 100.00 100.00 3.51e-108 BMRB 19254 FIMH_Y48A_mutant 100.00 158 99.37 99.37 4.88e-107 BMRB 19255 FIMH_Y48A_mutant 100.00 158 99.37 99.37 4.88e-107 BMRB 21033 FimH 100.00 173 99.37 99.37 1.39e-107 BMRB 26541 FimH-CRD 100.00 173 100.00 100.00 1.94e-108 PDB 1KIU "Fimh Adhesin Q133n Mutant-Fimc Chaperone Complex With Methyl-Alpha-D-Mannose" 100.00 279 99.37 99.37 3.71e-106 PDB 1KLF "Fimh Adhesin-Fimc Chaperone Complex With D-Mannose" 100.00 279 100.00 100.00 3.45e-107 PDB 1QUN "X-Ray Structure Of The Fimc-Fimh Chaperone Adhesin Complex From Uropathogenic E.Coli" 100.00 279 100.00 100.00 3.45e-107 PDB 1TR7 "Fimh Adhesin Receptor Binding Domain From Uropathogenic E. Coli" 100.00 164 100.00 100.00 1.41e-108 PDB 1UWF "1.7 A Resolution Structure Of The Receptor Binding Domain Of The Fimh Adhesin From Uropathogenic E. Coli" 100.00 158 100.00 100.00 3.51e-108 PDB 2VCO "Crystal Structure Of The Fimbrial Adhesin Fimh In Complex With Its High-Mannose Epitope" 100.00 158 100.00 100.00 3.51e-108 PDB 3JWN "Complex Of Fimc, Fimf, Fimg And Fimh" 100.00 279 98.10 99.37 3.14e-105 PDB 3MCY "Crystal Structure Of Fimh Lectin Domain Bound To Biphenyl Mannoside Meta-Methyl Ester" 100.00 181 100.00 100.00 4.26e-108 PDB 3RFZ "Crystal Structure Of The Fimd Usher Bound To Its Cognate Fimc:fimh Substrate" 100.00 279 100.00 100.00 2.87e-107 PDB 3ZL1 "A Thiazolyl-mannoside Bound To Fimh, Monoclinic Space Group" 100.00 158 100.00 100.00 3.51e-108 PDB 3ZL2 "A Thiazolyl-mannoside Bound To Fimh, Orthorhombic Space Group" 100.00 158 100.00 100.00 3.51e-108 PDB 3ZPD "Solution Structure Of The Fimh Adhesin Carbohydrate-binding Domain" 100.00 158 100.00 100.00 3.51e-108 PDB 4ATT "Fimh Lectin Domain Co-crystal With A Alpha-d-mannoside O- Linked To A Propynyl Para Methoxy Phenyl" 100.00 158 100.00 100.00 3.51e-108 PDB 4AUJ "Fimh Lectin Domain Co-crystal With A Alpha-d-mannoside O- Linked To Para Hydroxypropargyl Phenyl" 100.00 158 100.00 100.00 3.51e-108 PDB 4AUU "Crystal Structure Of Apo Fimh Lectin Domain At 1.5 A Resolution" 100.00 158 100.00 100.00 3.51e-108 PDB 4AUY "Structure Of The Fimh Lectin Domain In The Trigonal Space Group, In Complex With An Hydroxyl Propynyl Phenyl Alpha-D- Mannoside" 100.00 158 100.00 100.00 3.51e-108 PDB 4AV0 "Structure Of The Fimh Lectin Domain In The Trigonal Space Group, In Complex With A Methoxy Phenyl Propynyl Alpha-D- Mannoside " 100.00 158 100.00 100.00 3.51e-108 PDB 4AV4 "Fimh Lectin Domain Co-Crystal With A Alpha-D-Mannoside O-Linked To A Propynyl Pyridine" 100.00 158 99.37 100.00 1.83e-107 PDB 4AV5 "Structure Of A Triclinic Crystal Of The Fimh Lectin Domain In Complex With A Propynyl Biphenyl Alpha-D-Mannoside, At 1.4 A Reso" 100.00 158 100.00 100.00 3.51e-108 PDB 4AVH "Structure Of The Fimh Lectin Domain In The Trigonal Space Group, In Complex With A Thioalkyl Alpha-D-Mannoside At 2.1 A Resolut" 100.00 158 100.00 100.00 3.51e-108 PDB 4AVI "Structure Of The Fimh Lectin Domain In The Trigonal Space Group, In Complex With A Methyl Ester Octyl Alpha-D- Mannoside At 2.4" 100.00 158 100.00 100.00 3.51e-108 PDB 4AVJ "Structure Of The Fimh Lectin Domain In The Trigonal Space Group, In Complex With A Methanol Triazol Ethyl Phenyl Alpha-D-Mannos" 100.00 158 100.00 100.00 3.51e-108 PDB 4AVK "Structure Of Trigonal Fimh Lectin Domain Crystal Soaked With An Alpha-D-Mannoside O-Linked To Propynyl Pyridine At 2.4 A Resolu" 100.00 158 100.00 100.00 3.51e-108 PDB 4BUQ "Crystal Structure Of Wild Type Fimh Lectin Domain In Complex With Heptyl Alpha-d-mannopyrannoside" 100.00 158 100.00 100.00 3.51e-108 PDB 4CA4 "Crystal Structure Of Fimh Lectin Domain With The Tyr48ala Mutation, In Complex With Heptyl Alpha-d-mannopyrannoside" 100.00 158 99.37 99.37 4.88e-107 PDB 4CSS "Crystal Structure Of Fimh In Complex With A Sulfonamide Biphenyl Alpha D-mannoside" 100.00 163 100.00 100.00 4.79e-108 PDB 4CST "Crystal Structure Of Fimh In Complex With 3'-chloro-4'- (alpha-d-mannopyranosyloxy)-biphenyl-4-carbonitrile" 99.37 163 100.00 100.00 4.81e-107 PDB 4J3O "Crystal Structure Of The Fimd Usher Traversed By The Pilus Tip Complex Assembly Composed Of Fimc:fimf:fimg:fimh" 100.00 279 100.00 100.00 3.45e-107 PDB 4LOV "Crystal Structure Of Fimh In Complex With Heptylmannoside" 100.00 158 100.00 100.00 3.51e-108 PDB 4X50 "Crystal Structure Of Fimh In Complex With Biphenyl Alpha-d- Mannopyranoside" 100.00 160 100.00 100.00 5.38e-108 PDB 4X5P "Crystal Structure Of Fimh In Complex With A Benzoyl-amidophenyl Alpha- D-mannopyranoside" 100.00 160 100.00 100.00 5.38e-108 PDB 4X5Q "Crystal Structure Of Fimh In Complex With 5-nitro-indolinylphenyl Alpha-d-mannopyranoside" 100.00 160 100.00 100.00 5.38e-108 PDB 4X5R "Crystal Structure Of Fimh In Complex With A Squaryl-phenyl Alpha-d- Mannopyranoside Derivative" 100.00 160 100.00 100.00 5.38e-108 DBJ BAB38702 "minor fimbrial subunit/D-mannose specific adhesin [Escherichia coli O157:H7 str. Sakai]" 100.00 300 98.73 98.73 1.24e-105 DBJ BAE78313 "minor component of type 1 fimbriae [Escherichia coli str. K12 substr. W3110]" 100.00 300 100.00 100.00 8.49e-107 DBJ BAG80117 "type-1 fimbrial minor subunit FimH [Escherichia coli SE11]" 100.00 300 99.37 99.37 2.42e-106 DBJ BAI28639 "minor component FimH of type 1 fimbriae [Escherichia coli O26:H11 str. 11368]" 100.00 300 98.10 98.10 6.96e-104 DBJ BAI33780 "minor component FimH of type 1 fimbriae [Escherichia coli O103:H2 str. 12009]" 100.00 300 99.37 99.37 2.42e-106 EMBL CAA12423 "type 1 fimbriae adhesin, precursor polypeptide [Escherichia coli]" 100.00 300 97.47 98.73 2.67e-104 EMBL CAA29156 "unnamed protein product [Escherichia coli]" 100.00 300 100.00 100.00 6.33e-107 EMBL CAH55784 "type 1 fimbrial adhesin subunit FimH [Escherichia coli]" 100.00 300 98.10 99.37 5.16e-105 EMBL CAM92099 "Type 1 fimbrial adhesin FimH [Escherichia coli]" 100.00 303 100.00 100.00 5.04e-107 EMBL CAP78801 "Protein fimH [Escherichia coli LF82]" 99.37 300 98.09 99.36 3.28e-104 GB AAA97216 "CG Site No. 18337 [Escherichia coli str. K-12 substr. MG1655]" 100.00 300 100.00 100.00 8.49e-107 GB AAB29812 "FimH subunit=mannose-sensitive type 1 fimbrial adhesin [Escherichia coli, CSH-50, HB101, Peptide, 300 aa]" 100.00 300 99.37 99.37 5.78e-106 GB AAC35864 "FimH [Escherichia coli]" 100.00 300 97.47 99.37 1.47e-104 GB AAC77276 "minor component of type 1 fimbriae [Escherichia coli str. K-12 substr. MG1655]" 100.00 300 100.00 100.00 8.49e-107 GB AAD44319 "FimH precursor [Escherichia coli]" 100.00 300 100.00 100.00 1.03e-106 REF NP_313306 "D-mannose specific adhesin [Escherichia coli O157:H7 str. Sakai]" 100.00 300 98.73 98.73 1.24e-105 REF NP_418740 "minor component of type 1 fimbriae [Escherichia coli str. K-12 substr. MG1655]" 100.00 300 100.00 100.00 8.49e-107 REF NP_709914 "minor fimbrial subunit, D-mannose specific adhesin [Shigella flexneri 2a str. 301]" 100.00 300 100.00 100.00 5.99e-107 REF WP_000816510 "fimbrial protein FimH [Shigella flexneri]" 100.00 300 100.00 100.00 8.77e-107 REF WP_000816511 "fimbrial protein FimH [Shigella flexneri]" 100.00 300 100.00 100.00 5.99e-107 SP P08191 "RecName: Full=Protein FimH; Flags: Precursor" 100.00 300 100.00 100.00 8.49e-107 stop_ save_ ############# # Ligands # ############# save_KGM _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'Heptyl Alpha-D-mannopyrannoside' _BMRB_code KGM _PDB_code KGM _Molecular_mass 278.342 _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 O6 O6 O . 0 . ? C6 C6 C . 0 . ? C5 C5 C . 0 . ? C10 C10 C . 0 . ? O5 O5 O . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C3 C3 C . 0 . ? O3 O3 O . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? C1 C1 C . 0 . ? O1 O1 O . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C13 C13 C . 0 . ? C12 C12 C . 0 . ? C11 C11 C . 0 . ? H131 H131 H . 0 . ? H132 H132 H . 0 . ? H133 H133 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H101 H101 H . 0 . ? H102 H102 H . 0 . ? H91C H91C H . 0 . ? H92C H92C H . 0 . ? H81C H81C H . 0 . ? H82C H82C H . 0 . ? H71C H71C H . 0 . ? H72C H72C H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? H3 H3 H . 0 . ? HB HB H . 0 . ? H4 H4 H . 0 . ? HC HC H . 0 . ? H5 H5 H . 0 . ? H61C H61C H . 0 . ? H62C H62C H . 0 . ? H6 H6 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 C13 C12 ? ? SING C12 C11 ? ? SING C11 C10 ? ? SING C10 C9 ? ? SING C9 C8 ? ? SING C8 C7 ? ? SING C7 O1 ? ? SING O1 C1 ? ? SING C1 C2 ? ? SING C1 O5 ? ? SING C2 O2 ? ? SING C2 C3 ? ? SING C3 O3 ? ? SING C3 C4 ? ? SING C4 O4 ? ? SING C4 C5 ? ? SING C5 O5 ? ? SING C5 C6 ? ? SING C6 O6 ? ? SING C13 H131 ? ? SING C13 H132 ? ? SING C13 H133 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C10 H101 ? ? SING C10 H102 ? ? SING C9 H91C ? ? SING C9 H92C ? ? SING C8 H81C ? ? SING C8 H82C ? ? SING C7 H71C ? ? SING C7 H72C ? ? SING C1 H1 ? ? SING C2 H2 ? ? SING O2 HA ? ? SING C3 H3 ? ? SING O3 HB ? ? SING C4 H4 ? ? SING O4 HC ? ? SING C5 H5 ? ? SING C6 H61C ? ? SING C6 H62C ? ? SING O6 H6 ? ? 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 _Strain _Details $FIMH 'E. coli' 562 Bacteria . Escherichia coli J96 'N-TERMINAL LECTIN DOMAIN, RESIDUES 22-179' 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 $FIMH 'recombinant technology' 'Escherichia coli' . . BL21(DE3) pET24a $entity_KGM 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'FimH_protonated 0.001000 M, heptyl-mannose 0.0013 M, sodium phosphate 0.020000 M, sodium chloride 0.100000 M' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FIMH 1 mM '[U-13C; U-15N]' 'sodium phosphate' 0.02 M 'natural abundance' 'sodium chloride' 0.1 M 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' $entity_KGM 1.3 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'FimH_protonated 0.0011M, heptyl-mannose 0.0013 M, sodium phosphate 0.020000 M, sodium' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FIMH 1.1 mM '[U-100% 15N]' $entity_KGM 1.3 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.1 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'assignment and data analysis' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_nmrDraw _Saveframe_category software _Name NMRDraw _Version any loop_ _Task 'Spectrum analysis' 'Spectrum display' stop_ _Details . save_ save_nmrPipe _Saveframe_category software _Name NMRPipe _Version any loop_ _Task 'Spectrum processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Direct-Drive _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Direct-Drive _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCOCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCOCA' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCD)HD_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCDCE)HE_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_(inversion_recovery)_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (inversion recovery)' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_(CPMG)_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (CPMG)' _Sample_label $sample_2 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [6.0], temp [298], pressure [1.0], ionStrength [0.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.12 . M pH 6.000 . pH pressure 1.000 . atm temperature 298.000 . 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 HDO H 1 proton ppm 4.7 internal indirect . . . 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_assigned_chem_shift_list _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCA' '3D HNCO' '3D HNCOCA' '3D CCH-TOCSY' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-1H NOESY' 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 FIMH _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 PHE C C 170.98031 0 . 2 1 1 PHE CA C 56.12551 0.04709 . 3 2 2 ALA H H 6.75463 0 . 4 2 2 ALA HA H 4.27973 0.00503 . 5 2 2 ALA HB H 1.52407 3.01363e-05 . 6 2 2 ALA C C 174.42543 0 . 7 2 2 ALA CA C 51.32307 0.07354 . 8 2 2 ALA CB C 22.71218 0.01376 . 9 2 2 ALA N N 129.56773 0 . 10 3 3 CYS H H 8.03811 0 . 11 3 3 CYS HA H 5.56346 0.01034 . 12 3 3 CYS HB2 H 2.72336 0.01696 . 13 3 3 CYS HB3 H 3.12256 0.00842 . 14 3 3 CYS C C 173.20349 0 . 15 3 3 CYS CA C 56.15115 0.04289 . 16 3 3 CYS CB C 51.56894 0.05208 . 17 3 3 CYS N N 112.47571 0 . 18 4 4 LYS H H 10.03114 0 . 19 4 4 LYS HA H 5.63439 0.00621 . 20 4 4 LYS HB2 H 1.80954 0.00204 . 21 4 4 LYS HB3 H 1.91045 0.00933 . 22 4 4 LYS HG2 H 1.21754 0.00543 . 23 4 4 LYS HG3 H 1.46840 0.00459 . 24 4 4 LYS HD2 H 1.59447 0.00912 . 25 4 4 LYS HD3 H 1.59447 0.00912 . 26 4 4 LYS HE2 H 2.77710 0.00131 . 27 4 4 LYS HE3 H 2.77710 0.00131 . 28 4 4 LYS C C 174.64982 0 . 29 4 4 LYS CA C 55.10918 0.06121 . 30 4 4 LYS CB C 36.23498 0.03480 . 31 4 4 LYS CG C 23.54142 0.06862 . 32 4 4 LYS CD C 29.58015 0.06058 . 33 4 4 LYS CE C 41.98035 0.05026 . 34 4 4 LYS N N 121.28196 0 . 35 5 5 THR H H 8.81139 0 . 36 5 5 THR HA H 6.01580 0.01664 . 37 5 5 THR HB H 5.00976 0.01129 . 38 5 5 THR HG1 H 5.35797 0 . 39 5 5 THR HG2 H 1.43906 0.00828 . 40 5 5 THR C C 178.57047 0 . 41 5 5 THR CA C 59.13661 0.07678 . 42 5 5 THR CB C 72.32768 0.23094 . 43 5 5 THR CG2 C 23.47688 0.05249 . 44 5 5 THR N N 109.34556 0 . 45 6 6 ALA H H 8.68690 0 . 46 6 6 ALA HA H 4.28239 0.00969 . 47 6 6 ALA HB H 1.78878 1.66789e-04 . 48 6 6 ALA C C 178.27520 0 . 49 6 6 ALA CA C 54.56159 0.05385 . 50 6 6 ALA CB C 18.81576 0.04805 . 51 6 6 ALA N N 123.42155 0 . 52 7 7 ASN H H 8.13335 0 . 53 7 7 ASN HA H 4.97435 0.00954 . 54 7 7 ASN HB2 H 3.00931 0.00687 . 55 7 7 ASN HB3 H 3.14824 0.00884 . 56 7 7 ASN HD21 H 7.09807 0 . 57 7 7 ASN HD22 H 7.83616 0 . 58 7 7 ASN C C 176.04227 0 . 59 7 7 ASN CA C 52.86767 0.04886 . 60 7 7 ASN CB C 38.69674 0.01899 . 61 7 7 ASN CG C 177.65590 0.02236 . 62 7 7 ASN N N 112.74165 0 . 63 7 7 ASN ND2 N 112.42985 0 . 64 8 8 GLY H H 8.09268 0 . 65 8 8 GLY HA2 H 3.68167 0.01135 . 66 8 8 GLY HA3 H 4.37023 0.00862 . 67 8 8 GLY C C 174.64152 0 . 68 8 8 GLY CA C 45.73918 0.04547 . 69 8 8 GLY N N 107.60178 0 . 70 9 9 THR H H 7.78491 0 . 71 9 9 THR HA H 4.36083 0.00810 . 72 9 9 THR HB H 4.49024 0.00273 . 73 9 9 THR HG2 H 1.42969 0.00733 . 74 9 9 THR C C 172.95238 0 . 75 9 9 THR CA C 63.58767 0.12744 . 76 9 9 THR CB C 69.19353 0.04030 . 77 9 9 THR CG2 C 22.38978 0.07902 . 78 9 9 THR N N 118.24603 0 . 79 10 10 ALA H H 8.72858 0 . 80 10 10 ALA HA H 5.17635 0.01071 . 81 10 10 ALA HB H 1.45122 0.00551 . 82 10 10 ALA C C 177.50044 0 . 83 10 10 ALA CA C 51.58178 0.07376 . 84 10 10 ALA CB C 22.19296 0 . 85 10 10 ALA N N 128.04915 0 . 86 11 11 ILE H H 8.50385 0 . 87 11 11 ILE HA H 4.48640 0.00677 . 88 11 11 ILE HB H 1.53855 0.00459 . 89 11 11 ILE HG12 H 0.41908 0.00146 . 90 11 11 ILE HG13 H 1.11577 0.00659 . 91 11 11 ILE HG2 H 0.38257 0.00484 . 92 11 11 ILE HD1 H -0.47570 0.00282 . 93 11 11 ILE CA C 59.22195 0.03862 . 94 11 11 ILE CB C 40.35713 0.03733 . 95 11 11 ILE CG1 C 27.28283 0.05498 . 96 11 11 ILE CG2 C 19.11448 0.04803 . 97 11 11 ILE CD1 C 11.81444 0.03845 . 98 11 11 ILE N N 120.45677 0 . 99 12 12 PRO HA H 4.79001 0 . 100 12 12 PRO HB2 H 2.17517 0.00430 . 101 12 12 PRO HB3 H 2.17091 0.00933 . 102 12 12 PRO HG2 H 1.77598 0.00589 . 103 12 12 PRO HG3 H 1.91160 0.00235 . 104 12 12 PRO HD2 H 3.44283 3.97599e-04 . 105 12 12 PRO HD3 H 3.52938 0.00253 . 106 12 12 PRO C C 174.15693 0 . 107 12 12 PRO CA C 62.51892 0.04512 . 108 12 12 PRO CB C 34.44342 0.03923 . 109 12 12 PRO CG C 26.02894 0.01258 . 110 12 12 PRO CD C 50.77528 0.04404 . 111 13 13 ILE H H 7.81449 0 . 112 13 13 ILE HA H 4.04374 0.01167 . 113 13 13 ILE HB H 1.53327 0.00485 . 114 13 13 ILE HG12 H 1.30753 0.00411 . 115 13 13 ILE HG13 H 1.68425 0.00244 . 116 13 13 ILE HG2 H 0.91541 0.00107 . 117 13 13 ILE HD1 H 0.96463 9.56472e-04 . 118 13 13 ILE C C 178.16713 0 . 119 13 13 ILE CA C 63.45615 0.08877 . 120 13 13 ILE CB C 39.68171 0.05706 . 121 13 13 ILE CG1 C 29.09947 0.06337 . 122 13 13 ILE CG2 C 16.09136 0.05490 . 123 13 13 ILE CD1 C 13.98087 0.03697 . 124 13 13 ILE N N 116.18815 0 . 125 14 14 GLY H H 8.12577 0 . 126 14 14 GLY HA2 H 0.97223 0 . 127 14 14 GLY HA3 H 3.71751 0 . 128 14 14 GLY C C 174.80465 0 . 129 14 14 GLY CA C 42.70936 0.03018 . 130 14 14 GLY N N 116.54235 0 . 131 15 15 GLY H H 7.65187 0 . 132 15 15 GLY HA2 H 1.20408 0 . 133 15 15 GLY HA3 H 3.39424 0 . 134 15 15 GLY C C 172.21809 0 . 135 15 15 GLY CA C 42.78784 0.01189 . 136 15 15 GLY N N 108.70436 0 . 137 16 16 GLY H H 7.62067 0 . 138 16 16 GLY HA2 H 3.54792 0.00343 . 139 16 16 GLY HA3 H 4.21375 0.01506 . 140 16 16 GLY C C 171.24744 0 . 141 16 16 GLY CA C 44.58017 0.07224 . 142 16 16 GLY N N 104.03712 0 . 143 17 17 SER H H 8.34866 0 . 144 17 17 SER HA H 5.56849 0.01531 . 145 17 17 SER HB2 H 3.51504 0.00318 . 146 17 17 SER HB3 H 3.55085 7.87614e-04 . 147 17 17 SER C C 172.90561 0 . 148 17 17 SER CA C 56.27084 0.05898 . 149 17 17 SER CB C 66.63895 0.04536 . 150 17 17 SER N N 115.48177 0 . 151 18 18 ALA H H 8.56492 0 . 152 18 18 ALA HA H 4.54485 0.00670 . 153 18 18 ALA HB H 1.34723 0.00590 . 154 18 18 ALA C C 175.08725 0 . 155 18 18 ALA CA C 51.76546 0.06587 . 156 18 18 ALA CB C 22.75620 0.02796 . 157 18 18 ALA N N 122.09872 0 . 158 19 19 ASN H H 8.68544 0 . 159 19 19 ASN HA H 5.86214 0.00941 . 160 19 19 ASN HB2 H 2.44010 0.01461 . 161 19 19 ASN HB3 H 2.97096 0.00851 . 162 19 19 ASN HD21 H 6.95054 0 . 163 19 19 ASN HD22 H 7.40604 0 . 164 19 19 ASN C C 174.50737 0 . 165 19 19 ASN CA C 51.72489 0.07570 . 166 19 19 ASN CB C 39.76795 0.06311 . 167 19 19 ASN CG C 176.22275 0.02222 . 168 19 19 ASN N N 118.88634 0 . 169 19 19 ASN ND2 N 112.20150 0 . 170 20 20 VAL H H 9.50726 0 . 171 20 20 VAL HA H 4.41296 0.00748 . 172 20 20 VAL HB H 2.11988 0.01596 . 173 20 20 VAL HG1 H 0.91964 1.23326e-04 . 174 20 20 VAL HG2 H 1.12557 0.00314 . 175 20 20 VAL C C 173.42498 0 . 176 20 20 VAL CA C 61.38136 0.02284 . 177 20 20 VAL CB C 34.70402 0.15450 . 178 20 20 VAL CG1 C 21.29671 0 . 179 20 20 VAL CG2 C 22.03899 0 . 180 20 20 VAL N N 124.04339 0 . 181 21 21 TYR H H 8.87418 0 . 182 21 21 TYR HA H 5.00724 0.00653 . 183 21 21 TYR HB2 H 2.84387 0.00371 . 184 21 21 TYR HB3 H 3.02563 0.00163 . 185 21 21 TYR HD1 H 6.98496 0.00440 . 186 21 21 TYR HD2 H 6.98496 0.00440 . 187 21 21 TYR HE1 H 6.39698 0.00374 . 188 21 21 TYR HE2 H 6.39698 0.00374 . 189 21 21 TYR C C 176.29915 0 . 190 21 21 TYR CA C 57.39170 0.04079 . 191 21 21 TYR CB C 38.62952 0.04816 . 192 21 21 TYR CD1 C 133.14179 0.09897 . 193 21 21 TYR CD2 C 133.14179 0.09897 . 194 21 21 TYR CE1 C 117.32499 0.44216 . 195 21 21 TYR CE2 C 117.32499 0.44216 . 196 21 21 TYR N N 128.41353 0 . 197 22 22 VAL H H 8.76107 0 . 198 22 22 VAL HA H 4.66860 0.01394 . 199 22 22 VAL HB H 1.98639 0.00488 . 200 22 22 VAL HG1 H 0.72191 0.00423 . 201 22 22 VAL HG2 H 0.73087 4.42254e-04 . 202 22 22 VAL C C 174.72645 0 . 203 22 22 VAL CA C 58.98654 0.05842 . 204 22 22 VAL CB C 34.28675 0.06959 . 205 22 22 VAL CG1 C 19.14868 0.05504 . 206 22 22 VAL CG2 C 22.11575 0.01874 . 207 22 22 VAL N N 116.06338 0 . 208 23 23 ASN H H 8.91641 0 . 209 23 23 ASN HA H 4.88327 0.00754 . 210 23 23 ASN HB2 H 2.73802 0.00435 . 211 23 23 ASN HB3 H 2.73802 0.00435 . 212 23 23 ASN HD21 H 7.10610 0 . 213 23 23 ASN HD22 H 7.66236 0 . 214 23 23 ASN C C 174.53762 0 . 215 23 23 ASN CA C 53.14863 0.12591 . 216 23 23 ASN CB C 38.66042 0.02062 . 217 23 23 ASN CG C 176.95209 0.01522 . 218 23 23 ASN N N 124.10688 0 . 219 23 23 ASN ND2 N 113.94418 0 . 220 24 24 LEU H H 9.09310 0 . 221 24 24 LEU HA H 4.73099 0.00755 . 222 24 24 LEU HB2 H 1.32876 0.01481 . 223 24 24 LEU HB3 H 1.32876 0.01481 . 224 24 24 LEU HG H 1.61390 0.00802 . 225 24 24 LEU HD1 H 0.69650 0.00124 . 226 24 24 LEU HD2 H 0.77757 6.65138e-04 . 227 24 24 LEU C C 176.74529 0 . 228 24 24 LEU CA C 52.78532 0.07588 . 229 24 24 LEU CB C 45.85509 0.05497 . 230 24 24 LEU CG C 26.64470 0.07797 . 231 24 24 LEU CD1 C 25.01734 0.04040 . 232 24 24 LEU CD2 C 27.16188 0.06440 . 233 24 24 LEU N N 124.44537 0 . 234 25 25 ALA H H 7.91002 0 . 235 25 25 ALA HA H 4.38459 0.00745 . 236 25 25 ALA HB H 1.36436 0.00379 . 237 25 25 ALA CA C 50.77661 0.05727 . 238 25 25 ALA CB C 17.95164 0.04406 . 239 25 25 ALA N N 128.80987 0 . 240 26 26 PRO HA H 4.49386 0.00234 . 241 26 26 PRO HB2 H 2.11088 0.00633 . 242 26 26 PRO HB3 H 2.30958 0.00552 . 243 26 26 PRO HG2 H 2.07445 0.00170 . 244 26 26 PRO HG3 H 2.07445 0.00170 . 245 26 26 PRO HD2 H 3.81021 6.46449e-04 . 246 26 26 PRO HD3 H 3.81021 6.46449e-04 . 247 26 26 PRO C C 177.40372 0 . 248 26 26 PRO CA C 64.31845 0.10090 . 249 26 26 PRO CB C 32.49711 0.09877 . 250 26 26 PRO CG C 27.64532 0.05871 . 251 26 26 PRO CD C 50.63310 0.04618 . 252 27 27 VAL H H 7.34914 0 . 253 27 27 VAL HA H 5.22620 0.00810 . 254 27 27 VAL HB H 1.84536 0.00462 . 255 27 27 VAL HG1 H 0.82577 0.00107 . 256 27 27 VAL HG2 H 0.88264 9.74447e-04 . 257 27 27 VAL C C 175.24822 0 . 258 27 27 VAL CA C 60.27462 0.04691 . 259 27 27 VAL CB C 35.85797 0.03406 . 260 27 27 VAL CG1 C 21.34347 0.07627 . 261 27 27 VAL CG2 C 21.34347 0.07627 . 262 27 27 VAL N N 117.87607 0 . 263 28 28 VAL H H 8.64019 0 . 264 28 28 VAL HA H 4.24436 0.00935 . 265 28 28 VAL HB H 1.89052 0.00404 . 266 28 28 VAL HG1 H 0.92951 0.00515 . 267 28 28 VAL HG2 H 0.94386 0.00433 . 268 28 28 VAL C C 172.11788 0 . 269 28 28 VAL CA C 60.77371 0.04641 . 270 28 28 VAL CB C 34.65713 0.05517 . 271 28 28 VAL CG1 C 20.86012 0.04367 . 272 28 28 VAL CG2 C 21.92319 0.03295 . 273 28 28 VAL N N 126.28952 0 . 274 29 29 ASN H H 8.12721 0 . 275 29 29 ASN HA H 4.88111 0.00991 . 276 29 29 ASN HB2 H 2.30188 0.02950 . 277 29 29 ASN HB3 H 2.71551 0.01185 . 278 29 29 ASN HD21 H 6.83519 0 . 279 29 29 ASN HD22 H 7.32609 0 . 280 29 29 ASN C C 175.97456 0 . 281 29 29 ASN CA C 52.79422 0.09615 . 282 29 29 ASN CB C 40.44354 0.03866 . 283 29 29 ASN CG C 176.76145 0.00813 . 284 29 29 ASN N N 121.47405 0 . 285 29 29 ASN ND2 N 111.38385 0 . 286 30 30 VAL H H 8.63292 0 . 287 30 30 VAL HA H 3.49440 0.01676 . 288 30 30 VAL HB H 1.90401 0.00543 . 289 30 30 VAL HG1 H 0.87056 2.95097e-04 . 290 30 30 VAL HG2 H 0.93263 0.00138 . 291 30 30 VAL C C 177.76719 0 . 292 30 30 VAL CA C 65.82408 0.12589 . 293 30 30 VAL CB C 31.45834 0.06688 . 294 30 30 VAL CG1 C 21.13734 0.02316 . 295 30 30 VAL CG2 C 22.09852 0.06692 . 296 30 30 VAL N N 119.45855 0 . 297 31 31 GLY H H 8.80518 0 . 298 31 31 GLY HA2 H 3.61716 0.00747 . 299 31 31 GLY HA3 H 4.27880 0.00653 . 300 31 31 GLY C C 173.71892 0 . 301 31 31 GLY CA C 45.16330 0.03139 . 302 31 31 GLY N N 115.17880 0 . 303 32 32 GLN H H 8.12648 0 . 304 32 32 GLN HA H 4.60819 0.00881 . 305 32 32 GLN HB2 H 2.24044 0.00966 . 306 32 32 GLN HB3 H 2.24044 0.00966 . 307 32 32 GLN HG2 H 2.37039 0.00351 . 308 32 32 GLN HG3 H 2.37039 0.00351 . 309 32 32 GLN HE21 H 6.92836 0 . 310 32 32 GLN HE22 H 7.67077 0 . 311 32 32 GLN C C 174.65213 0 . 312 32 32 GLN CA C 54.18546 0.05336 . 313 32 32 GLN CB C 30.74970 0.02547 . 314 32 32 GLN CG C 34.12877 0.03891 . 315 32 32 GLN CD C 180.67169 0.01469 . 316 32 32 GLN N N 119.80749 0 . 317 32 32 GLN NE2 N 113.12750 0 . 318 33 33 ASN H H 8.53411 0 . 319 33 33 ASN HA H 5.38418 0.00858 . 320 33 33 ASN HB2 H 2.27845 0.00708 . 321 33 33 ASN HB3 H 2.70416 0.00789 . 322 33 33 ASN HD21 H 6.89277 0 . 323 33 33 ASN HD22 H 7.46486 0 . 324 33 33 ASN C C 174.91400 0 . 325 33 33 ASN CA C 52.63660 0.06004 . 326 33 33 ASN CB C 40.41052 0.06129 . 327 33 33 ASN CG C 175.49533 0.00798 . 328 33 33 ASN N N 116.73434 0 . 329 33 33 ASN ND2 N 111.79283 0 . 330 34 34 LEU H H 9.84946 0 . 331 34 34 LEU HA H 4.50569 0.00955 . 332 34 34 LEU HB2 H 1.37666 0.00791 . 333 34 34 LEU HB3 H 1.88112 0.00744 . 334 34 34 LEU HG H 1.22692 0.00893 . 335 34 34 LEU HD1 H 0.47231 9.42588e-04 . 336 34 34 LEU HD2 H 0.93862 0.00482 . 337 34 34 LEU C C 174.29170 0 . 338 34 34 LEU CA C 54.24483 0.04017 . 339 34 34 LEU CB C 43.62713 0.06490 . 340 34 34 LEU CG C 27.37203 0.06307 . 341 34 34 LEU CD1 C 26.69673 0.07077 . 342 34 34 LEU CD2 C 24.91970 0.04508 . 343 34 34 LEU N N 126.36022 0 . 344 35 35 VAL H H 8.63623 0 . 345 35 35 VAL HA H 4.44185 0.00617 . 346 35 35 VAL HB H 1.79429 0.00953 . 347 35 35 VAL HG1 H 0.41892 0.00968 . 348 35 35 VAL HG2 H 0.59649 0.00371 . 349 35 35 VAL C C 176.26173 0 . 350 35 35 VAL CA C 61.22412 0.04509 . 351 35 35 VAL CB C 32.82367 0.05132 . 352 35 35 VAL CG1 C 20.07732 0.03910 . 353 35 35 VAL CG2 C 21.39144 0.02108 . 354 35 35 VAL N N 127.39846 0 . 355 36 36 VAL H H 8.94570 0 . 356 36 36 VAL HA H 4.06965 0.00907 . 357 36 36 VAL HB H 1.93807 0.00201 . 358 36 36 VAL HG1 H 0.47304 0.01738 . 359 36 36 VAL HG2 H 0.63528 0.00695 . 360 36 36 VAL C C 174.29667 0 . 361 36 36 VAL CA C 60.23853 0.06387 . 362 36 36 VAL CB C 31.48616 0.03854 . 363 36 36 VAL CG1 C 19.27826 0.03366 . 364 36 36 VAL CG2 C 21.06983 0.01262 . 365 36 36 VAL N N 129.13072 0 . 366 37 37 ASP H H 8.99843 0 . 367 37 37 ASP HA H 4.73730 0.01537 . 368 37 37 ASP HB2 H 2.26743 0.00685 . 369 37 37 ASP HB3 H 3.00306 0.00399 . 370 37 37 ASP C C 176.42930 0 . 371 37 37 ASP CA C 53.36653 0.10945 . 372 37 37 ASP CB C 40.00254 0.02593 . 373 37 37 ASP N N 126.53961 0 . 374 38 38 LEU H H 8.50598 0 . 375 38 38 LEU HA H 4.26189 0.00952 . 376 38 38 LEU HB2 H 1.66205 0.00663 . 377 38 38 LEU HB3 H 1.80600 0.01134 . 378 38 38 LEU HG H 1.56692 0.00932 . 379 38 38 LEU HD1 H 0.67713 0.00606 . 380 38 38 LEU HD2 H 0.69193 0.00165 . 381 38 38 LEU C C 177.81977 0 . 382 38 38 LEU CA C 54.96530 0.05048 . 383 38 38 LEU CB C 39.61700 0.03325 . 384 38 38 LEU CG C 27.39480 0.01162 . 385 38 38 LEU CD1 C 23.72038 0.03441 . 386 38 38 LEU CD2 C 25.10199 0.02822 . 387 38 38 LEU N N 125.20072 0 . 388 39 39 SER H H 8.72825 0 . 389 39 39 SER HA H 4.50817 0.01128 . 390 39 39 SER HB2 H 3.88356 0.01491 . 391 39 39 SER HB3 H 3.88356 0.01491 . 392 39 39 SER C C 174.09422 0 . 393 39 39 SER CA C 61.12753 0.04180 . 394 39 39 SER CB C 63.33719 0.06563 . 395 39 39 SER N N 120.21570 0 . 396 40 40 THR H H 6.66799 0 . 397 40 40 THR HA H 4.41718 0.01069 . 398 40 40 THR HB H 4.54062 0.00639 . 399 40 40 THR HG2 H 1.20997 1.41832e-04 . 400 40 40 THR C C 174.70839 0 . 401 40 40 THR CA C 61.14093 0.05486 . 402 40 40 THR CB C 69.09566 0.03995 . 403 40 40 THR CG2 C 22.11459 0.01202 . 404 40 40 THR N N 105.55636 0 . 405 41 41 GLN H H 7.59618 0 . 406 41 41 GLN HA H 4.65072 0.01017 . 407 41 41 GLN HB2 H 1.73588 0 . 408 41 41 GLN HB3 H 2.34838 0.00842 . 409 41 41 GLN HG2 H 2.46725 0 . 410 41 41 GLN HG3 H 2.47521 0.00566 . 411 41 41 GLN HE21 H 6.80855 0 . 412 41 41 GLN HE22 H 7.49491 0 . 413 41 41 GLN C C 173.94512 0 . 414 41 41 GLN CA C 55.87600 0.04591 . 415 41 41 GLN CB C 32.89477 0.02771 . 416 41 41 GLN CD C 178.27272 0.00457 . 417 41 41 GLN N N 117.06261 0 . 418 41 41 GLN NE2 N 111.86584 0 . 419 42 42 ILE H H 7.21052 0 . 420 42 42 ILE HA H 4.00859 0.00843 . 421 42 42 ILE HB H 1.36255 0.00982 . 422 42 42 ILE HG12 H 1.21040 0 . 423 42 42 ILE HG13 H 1.21040 0 . 424 42 42 ILE HG2 H -0.15862 0.00714 . 425 42 42 ILE HD1 H 0.10818 0.00667 . 426 42 42 ILE C C 172.47765 0 . 427 42 42 ILE CA C 61.42285 0.06102 . 428 42 42 ILE CB C 40.74202 0.04610 . 429 42 42 ILE CG1 C 27.16100 0.06161 . 430 42 42 ILE CG2 C 17.22009 0.04610 . 431 42 42 ILE CD1 C 14.08411 0.05283 . 432 42 42 ILE N N 117.89696 0 . 433 43 43 PHE H H 8.57161 0 . 434 43 43 PHE HA H 5.04509 0.01215 . 435 43 43 PHE HB2 H 2.64464 0.00980 . 436 43 43 PHE HB3 H 2.64464 0.00980 . 437 43 43 PHE HD1 H 6.74954 0.00532 . 438 43 43 PHE HD2 H 6.74954 0.00532 . 439 43 43 PHE HE1 H 7.06201 0.00436 . 440 43 43 PHE HE2 H 7.06201 0.00436 . 441 43 43 PHE C C 175.27252 0 . 442 43 43 PHE CA C 55.38029 0.05350 . 443 43 43 PHE CB C 43.20859 0.04412 . 444 43 43 PHE CD1 C 131.26897 0.08201 . 445 43 43 PHE CD2 C 131.26897 0.08201 . 446 43 43 PHE CE1 C 130.93288 0.19542 . 447 43 43 PHE CE2 C 130.93288 0.19542 . 448 43 43 PHE N N 123.31628 0 . 449 44 44 CYS H H 9.20481 0 . 450 44 44 CYS HA H 5.27267 0.01139 . 451 44 44 CYS HB2 H 1.80453 0.00597 . 452 44 44 CYS HB3 H 2.05034 0.01692 . 453 44 44 CYS C C 172.77296 0 . 454 44 44 CYS CA C 55.93683 0.03585 . 455 44 44 CYS CB C 49.96361 0.04713 . 456 44 44 CYS N N 117.71558 0 . 457 45 45 HIS H H 7.41548 0 . 458 45 45 HIS HA H 5.55369 0.01501 . 459 45 45 HIS HB2 H 2.94621 0.01529 . 460 45 45 HIS HB3 H 3.08834 0.01756 . 461 45 45 HIS HD2 H 6.42342 0 . 462 45 45 HIS HE1 H 8.41425 0 . 463 45 45 HIS C C 169.93674 0 . 464 45 45 HIS CA C 55.40612 0.04508 . 465 45 45 HIS CB C 31.67463 0.04776 . 466 45 45 HIS CD2 C 119.92782 0 . 467 45 45 HIS CE1 C 134.87996 0 . 468 45 45 HIS N N 112.26699 0 . 469 46 46 ASN H H 7.85675 0 . 470 46 46 ASN HA H 4.84888 0.01255 . 471 46 46 ASN HB2 H 2.51898 0.01531 . 472 46 46 ASN HB3 H 2.51898 0.01531 . 473 46 46 ASN C C 176.03501 0 . 474 46 46 ASN CA C 51.82654 0.05100 . 475 46 46 ASN CB C 41.12188 0.06630 . 476 46 46 ASN N N 118.33560 0 . 477 47 47 ASP H H 8.85266 0 . 478 47 47 ASP C C 176.06214 0 . 479 47 47 ASP CA C 57.57807 0.03004 . 480 47 47 ASP N N 123.13964 0 . 481 48 48 TYR H H 9.47280 0 . 482 48 48 TYR CA C 57.48218 0 . 483 48 48 TYR N N 118.76985 0 . 484 49 49 PRO HA H 4.10759 5.21830e-04 . 485 49 49 PRO HB2 H 2.04837 0.00168 . 486 49 49 PRO HB3 H 2.32838 0.00318 . 487 49 49 PRO HG2 H 1.98620 0.00138 . 488 49 49 PRO HD2 H 3.31925 5.64887e-04 . 489 49 49 PRO HD3 H 3.40264 0.00834 . 490 49 49 PRO C C 177.35918 0 . 491 49 49 PRO CA C 64.12586 0.11540 . 492 49 49 PRO CB C 31.73283 0.05460 . 493 49 49 PRO CG C 26.50539 0.05112 . 494 49 49 PRO CD C 48.97291 0.02709 . 495 50 50 GLU H H 9.16925 0 . 496 50 50 GLU HA H 4.03483 0.00900 . 497 50 50 GLU HB2 H 1.95326 7.19982e-04 . 498 50 50 GLU HB3 H 1.99799 0.00198 . 499 50 50 GLU HG2 H 2.25663 0.00531 . 500 50 50 GLU HG3 H 2.47389 0.00387 . 501 50 50 GLU C C 177.41681 0 . 502 50 50 GLU CA C 59.62246 0.04250 . 503 50 50 GLU CB C 28.42871 0.04706 . 504 50 50 GLU CG C 36.83124 0.03707 . 505 50 50 GLU N N 119.74414 0 . 506 51 51 THR H H 7.28538 0 . 507 51 51 THR HA H 4.45551 0.00997 . 508 51 51 THR HB H 3.83431 0.01137 . 509 51 51 THR HG2 H 1.13081 9.56511e-04 . 510 51 51 THR C C 173.43598 0 . 511 51 51 THR CA C 62.81543 0.05095 . 512 51 51 THR CB C 71.56947 0.05793 . 513 51 51 THR CG2 C 22.71810 0 . 514 51 51 THR N N 108.80485 0 . 515 52 52 ILE H H 8.30332 0 . 516 52 52 ILE HA H 4.23987 0.01224 . 517 52 52 ILE HB H 1.60822 0.00537 . 518 52 52 ILE HG12 H 1.36860 0.00384 . 519 52 52 ILE HG13 H 0.37578 0.00872 . 520 52 52 ILE HG2 H 0.91086 0.00375 . 521 52 52 ILE HD1 H 0.22763 0.01112 . 522 52 52 ILE C C 175.46739 0 . 523 52 52 ILE CA C 61.87208 0.04878 . 524 52 52 ILE CB C 41.04871 0.07953 . 525 52 52 ILE CG1 C 27.39045 0.04755 . 526 52 52 ILE CG2 C 18.74699 0.05653 . 527 52 52 ILE CD1 C 14.68607 0.05025 . 528 52 52 ILE N N 122.96930 0 . 529 53 53 THR H H 8.78577 0 . 530 53 53 THR HA H 3.82257 0.00858 . 531 53 53 THR HB H 3.44445 0.00818 . 532 53 53 THR HG2 H 0.91287 0.00121 . 533 53 53 THR C C 170.64219 0 . 534 53 53 THR CA C 63.39241 0.03933 . 535 53 53 THR CB C 69.87475 0.01834 . 536 53 53 THR CG2 C 23.68872 0 . 537 53 53 THR N N 125.04156 0 . 538 54 54 ASP H H 6.80626 0 . 539 54 54 ASP HA H 5.28795 0.01122 . 540 54 54 ASP HB2 H 2.10289 0.01158 . 541 54 54 ASP HB3 H 2.85518 0.01883 . 542 54 54 ASP C C 174.35942 0 . 543 54 54 ASP CA C 54.17561 0.05940 . 544 54 54 ASP CB C 43.85489 0.00583 . 545 54 54 ASP N N 124.41776 0 . 546 55 55 TYR H H 8.65518 0 . 547 55 55 TYR HA H 5.25614 0.01188 . 548 55 55 TYR HB2 H 3.08542 0.00123 . 549 55 55 TYR HB3 H 2.54776 0.00936 . 550 55 55 TYR C C 175.94667 0 . 551 55 55 TYR CA C 55.18738 0.04033 . 552 55 55 TYR CB C 40.20577 0.00980 . 553 55 55 TYR N N 121.24344 0 . 554 56 56 VAL H H 9.27213 0 . 555 56 56 VAL HA H 5.43179 0.00592 . 556 56 56 VAL HB H 2.22328 0.00681 . 557 56 56 VAL HG1 H 0.48751 0.00455 . 558 56 56 VAL HG2 H 1.01977 0.00960 . 559 56 56 VAL C C 177.43801 0 . 560 56 56 VAL CA C 61.09001 0.03358 . 561 56 56 VAL CB C 35.97435 0.04991 . 562 56 56 VAL CG1 C 24.56624 0.03199 . 563 56 56 VAL CG2 C 22.30387 0.02645 . 564 56 56 VAL N N 121.79746 0 . 565 57 57 THR H H 9.66870 0 . 566 57 57 THR HA H 4.65354 0.01355 . 567 57 57 THR HB H 4.07777 0.00993 . 568 57 57 THR HG2 H 1.00920 0.01010 . 569 57 57 THR C C 173.90655 0 . 570 57 57 THR CA C 59.71092 0.04639 . 571 57 57 THR CB C 71.14460 0.09678 . 572 57 57 THR CG2 C 23.84853 0.04853 . 573 57 57 THR N N 123.62726 0 . 574 58 58 LEU H H 7.42843 0 . 575 58 58 LEU HA H 5.19369 0.01193 . 576 58 58 LEU HB2 H 0.62122 0.00778 . 577 58 58 LEU HB3 H 1.53099 0.00830 . 578 58 58 LEU HG H 1.31121 0.00649 . 579 58 58 LEU HD1 H 0.65027 0.01123 . 580 58 58 LEU HD2 H 1.04166 0.00685 . 581 58 58 LEU C C 175.24290 0 . 582 58 58 LEU CA C 54.58415 0.07405 . 583 58 58 LEU CB C 40.82112 0.07551 . 584 58 58 LEU CG C 27.83986 0.11329 . 585 58 58 LEU CD1 C 27.07091 0.04849 . 586 58 58 LEU CD2 C 25.70570 0.09226 . 587 58 58 LEU N N 120.10097 0 . 588 59 59 GLN H H 9.20526 0 . 589 59 59 GLN HA H 4.00540 0.00731 . 590 59 59 GLN HB2 H 1.89759 0.00381 . 591 59 59 GLN HB3 H 1.90337 0.00768 . 592 59 59 GLN HG2 H 2.13885 0.00462 . 593 59 59 GLN HG3 H 2.22447 0.00382 . 594 59 59 GLN HE21 H 6.60800 0 . 595 59 59 GLN HE22 H 7.22023 0 . 596 59 59 GLN C C 175.24553 0 . 597 59 59 GLN CA C 58.62935 0.03588 . 598 59 59 GLN CB C 29.83339 0.04842 . 599 59 59 GLN CG C 33.69275 0.04426 . 600 59 59 GLN CD C 177.51510 0.00647 . 601 59 59 GLN N N 130.76971 0 . 602 59 59 GLN NE2 N 108.32512 0 . 603 60 60 ARG H H 7.12508 0 . 604 60 60 ARG HA H 4.33722 0.00858 . 605 60 60 ARG HB2 H 1.61785 0.00235 . 606 60 60 ARG HB3 H 1.74985 0.01231 . 607 60 60 ARG HG2 H 1.44953 0.00604 . 608 60 60 ARG HG3 H 1.54160 0.00664 . 609 60 60 ARG HD2 H 3.07901 0.00824 . 610 60 60 ARG HD3 H 3.07901 0.00824 . 611 60 60 ARG HE H 7.08579 0 . 612 60 60 ARG C C 173.66832 0 . 613 60 60 ARG CA C 55.75261 0.05654 . 614 60 60 ARG CB C 33.79214 0.02753 . 615 60 60 ARG CG C 27.27997 0.02940 . 616 60 60 ARG CD C 43.53404 0.01118 . 617 60 60 ARG N N 112.71601 0 . 618 60 60 ARG NE N 84.14735 0 . 619 61 61 GLY H H 9.34022 0 . 620 61 61 GLY HA2 H 3.53761 0.00302 . 621 61 61 GLY HA3 H 5.55855 0.00819 . 622 61 61 GLY C C 171.76798 0 . 623 61 61 GLY CA C 45.93451 0.03558 . 624 61 61 GLY N N 112.58074 0 . 625 62 62 SER H H 9.17407 0 . 626 62 62 SER HA H 4.57373 0.00374 . 627 62 62 SER HB2 H 3.62174 0.02231 . 628 62 62 SER HB3 H 3.73987 0.01897 . 629 62 62 SER C C 171.43147 0 . 630 62 62 SER CA C 57.80990 0.07693 . 631 62 62 SER CB C 65.81958 0.02246 . 632 62 62 SER N N 122.24810 0 . 633 63 63 ALA H H 8.12963 0 . 634 63 63 ALA HA H 4.87582 0.00993 . 635 63 63 ALA HB H 1.12941 0.00380 . 636 63 63 ALA C C 174.00314 0 . 637 63 63 ALA CA C 50.68497 0.07257 . 638 63 63 ALA CB C 22.53212 0.00215 . 639 63 63 ALA N N 125.60966 0 . 640 64 64 TYR H H 7.64504 0 . 641 64 64 TYR HA H 4.55579 0.00818 . 642 64 64 TYR HB2 H 2.00144 0.00328 . 643 64 64 TYR HB3 H 3.02023 0.00746 . 644 64 64 TYR C C 176.03324 0 . 645 64 64 TYR CA C 57.61219 0.03989 . 646 64 64 TYR CB C 44.45468 0.03098 . 647 64 64 TYR N N 116.07503 0 . 648 65 65 GLY H H 8.95080 0 . 649 65 65 GLY HA2 H 3.88314 0.00431 . 650 65 65 GLY HA3 H 4.17807 0.01093 . 651 65 65 GLY C C 176.87421 0 . 652 65 65 GLY CA C 47.17831 0.01257 . 653 65 65 GLY N N 108.32803 0 . 654 66 66 GLY H H 9.65519 0 . 655 66 66 GLY HA2 H 4.15823 8.05363e-04 . 656 66 66 GLY HA3 H 4.56976 5.10357e-04 . 657 66 66 GLY C C 177.00441 0 . 658 66 66 GLY CA C 46.77722 0.04736 . 659 66 66 GLY N N 114.43133 0 . 660 67 67 VAL H H 7.68965 0 . 661 67 67 VAL HA H 3.97580 0.00729 . 662 67 67 VAL HB H 2.68490 0.00721 . 663 67 67 VAL HG1 H 0.78644 0.00747 . 664 67 67 VAL HG2 H 1.01041 2.51038e-04 . 665 67 67 VAL C C 176.39425 0 . 666 67 67 VAL CA C 66.66073 0.07190 . 667 67 67 VAL CB C 31.15572 0.06648 . 668 67 67 VAL CG1 C 25.75742 0.06719 . 669 67 67 VAL CG2 C 22.68664 0.02130 . 670 67 67 VAL N N 119.65647 0 . 671 68 68 LEU H H 6.58147 0 . 672 68 68 LEU HA H 4.06181 0.00646 . 673 68 68 LEU HB2 H 0.93804 0.00659 . 674 68 68 LEU HB3 H 1.81866 0.00703 . 675 68 68 LEU HG H 1.38420 0.00682 . 676 68 68 LEU HD1 H 0.81405 0.00710 . 677 68 68 LEU HD2 H 0.84145 0.00650 . 678 68 68 LEU C C 178.76740 0 . 679 68 68 LEU CA C 56.69844 0.05669 . 680 68 68 LEU CB C 41.50109 0.05971 . 681 68 68 LEU CG C 26.77742 0.09086 . 682 68 68 LEU CD1 C 23.03750 0.03638 . 683 68 68 LEU CD2 C 25.25097 0.06667 . 684 68 68 LEU N N 118.51722 0 . 685 69 69 SER H H 7.89253 0 . 686 69 69 SER HA H 4.34467 0.00793 . 687 69 69 SER HB2 H 3.82724 0.00919 . 688 69 69 SER HB3 H 3.82724 0.00919 . 689 69 69 SER C C 176.15972 0 . 690 69 69 SER CA C 61.08180 0.08912 . 691 69 69 SER CB C 64.16077 0.03172 . 692 69 69 SER N N 109.09957 0 . 693 70 70 ASN H H 8.11627 0 . 694 70 70 ASN HA H 5.05170 0.00954 . 695 70 70 ASN HB2 H 2.57892 0.00439 . 696 70 70 ASN HB3 H 3.08891 0.00939 . 697 70 70 ASN HD21 H 7.35619 0 . 698 70 70 ASN HD22 H 7.91260 0 . 699 70 70 ASN C C 174.21870 0 . 700 70 70 ASN CA C 54.28450 0.04399 . 701 70 70 ASN CB C 41.53991 0.03409 . 702 70 70 ASN CG C 176.91623 0.00152 . 703 70 70 ASN N N 114.16625 0 . 704 70 70 ASN ND2 N 116.56337 0 . 705 71 71 PHE H H 7.86378 0 . 706 71 71 PHE HA H 5.40595 0.01234 . 707 71 71 PHE HB2 H 2.95487 0.01081 . 708 71 71 PHE HB3 H 3.30028 0.01323 . 709 71 71 PHE C C 174.66968 0 . 710 71 71 PHE CA C 57.18197 0.02529 . 711 71 71 PHE CB C 43.15339 0.00759 . 712 71 71 PHE N N 116.83966 0 . 713 72 72 SER H H 9.20758 0 . 714 72 72 SER HA H 5.05591 0.01038 . 715 72 72 SER HB2 H 3.81570 0.00707 . 716 72 72 SER HB3 H 3.99333 0.00574 . 717 72 72 SER C C 174.71954 0 . 718 72 72 SER CA C 56.99572 0.09249 . 719 72 72 SER CB C 65.44283 0.05479 . 720 72 72 SER N N 115.17998 0 . 721 73 73 GLY H H 8.94351 0 . 722 73 73 GLY HA2 H 4.59694 0.01299 . 723 73 73 GLY HA3 H 5.08687 0.01400 . 724 73 73 GLY C C 172.35040 0 . 725 73 73 GLY CA C 46.64920 0.19159 . 726 73 73 GLY N N 109.49135 0 . 727 74 74 THR H H 8.70232 0 . 728 74 74 THR HA H 4.95482 0.00935 . 729 74 74 THR HB H 4.13239 0.01252 . 730 74 74 THR HG2 H 1.15289 0 . 731 74 74 THR C C 172.69262 0 . 732 74 74 THR CA C 60.64291 0.03554 . 733 74 74 THR CB C 73.73515 0.05800 . 734 74 74 THR CG2 C 22.45360 0 . 735 74 74 THR N N 111.84075 0 . 736 75 75 VAL H H 9.59412 0 . 737 75 75 VAL HA H 5.15538 0.00796 . 738 75 75 VAL HB H 1.69950 0.00790 . 739 75 75 VAL HG1 H 0.72907 0.00367 . 740 75 75 VAL HG2 H 1.02704 0.00451 . 741 75 75 VAL C C 172.75939 0 . 742 75 75 VAL CA C 58.16053 0.05041 . 743 75 75 VAL CB C 35.06834 0.04227 . 744 75 75 VAL CG1 C 23.21389 0.03466 . 745 75 75 VAL CG2 C 20.13411 0.03161 . 746 75 75 VAL N N 119.60045 0 . 747 76 76 LYS H H 9.49590 0 . 748 76 76 LYS HA H 5.30575 0.00520 . 749 76 76 LYS HB2 H 1.67769 0.00746 . 750 76 76 LYS HB3 H 1.67769 0.00746 . 751 76 76 LYS HG2 H 1.04465 0.00295 . 752 76 76 LYS HG3 H 1.04465 0.00295 . 753 76 76 LYS HD2 H 1.32041 0.00254 . 754 76 76 LYS HD3 H 1.38266 0.00303 . 755 76 76 LYS HE2 H 2.32594 0.00191 . 756 76 76 LYS HE3 H 2.49795 7.58534e-04 . 757 76 76 LYS C C 175.84449 0 . 758 76 76 LYS CA C 54.43466 0.04513 . 759 76 76 LYS CB C 34.36009 0.05095 . 760 76 76 LYS CG C 25.49750 0.03102 . 761 76 76 LYS CD C 29.46326 0.04560 . 762 76 76 LYS CE C 41.74344 0.01928 . 763 76 76 LYS N N 128.18672 0 . 764 77 77 TYR H H 9.35741 0 . 765 77 77 TYR HA H 5.50290 0.01123 . 766 77 77 TYR HB2 H 2.53848 0 . 767 77 77 TYR HB3 H 3.25023 0 . 768 77 77 TYR C C 176.31039 0 . 769 77 77 TYR CA C 55.95835 0.04388 . 770 77 77 TYR CB C 41.37114 0 . 771 77 77 TYR N N 125.23943 0 . 772 78 78 SER H H 8.89724 0 . 773 78 78 SER HA H 3.73549 0.00426 . 774 78 78 SER HB2 H 2.78856 0.00855 . 775 78 78 SER HB3 H 4.12153 0.00863 . 776 78 78 SER C C 175.46113 0 . 777 78 78 SER CA C 58.01070 0.02331 . 778 78 78 SER CB C 62.71610 0.04335 . 779 78 78 SER N N 125.04715 0 . 780 79 79 GLY H H 8.73297 0 . 781 79 79 GLY HA2 H 3.60991 0.00948 . 782 79 79 GLY HA3 H 4.29486 0.00845 . 783 79 79 GLY C C 174.27049 0 . 784 79 79 GLY CA C 45.51270 0.11773 . 785 79 79 GLY N N 105.01342 0 . 786 80 80 SER H H 7.52559 0 . 787 80 80 SER HA H 4.77566 0.00167 . 788 80 80 SER HB2 H 3.70134 0.00134 . 789 80 80 SER HB3 H 3.85549 0.00360 . 790 80 80 SER C C 171.57914 0 . 791 80 80 SER CA C 58.27576 0.04407 . 792 80 80 SER N N 117.05046 0 . 793 81 81 SER H H 8.31850 0 . 794 81 81 SER HA H 5.10619 0.00981 . 795 81 81 SER HB2 H 3.46484 0.00570 . 796 81 81 SER HB3 H 3.46484 0.00570 . 797 81 81 SER C C 172.76712 0 . 798 81 81 SER CA C 58.46661 0.03619 . 799 81 81 SER CB C 64.71482 0.02233 . 800 81 81 SER N N 117.87925 0 . 801 82 82 TYR H H 9.22653 0 . 802 82 82 TYR HA H 4.90459 0.01141 . 803 82 82 TYR HB2 H 2.57503 0.00142 . 804 82 82 TYR HB3 H 3.32899 0.01045 . 805 82 82 TYR CA C 55.83507 0.03889 . 806 82 82 TYR CB C 40.02814 0.00874 . 807 82 82 TYR N N 123.65334 0 . 808 83 83 PRO HA H 4.46722 0.00753 . 809 83 83 PRO HB2 H 1.97112 0.00946 . 810 83 83 PRO HB3 H 2.43641 0.00816 . 811 83 83 PRO HG2 H 2.00729 0.00139 . 812 83 83 PRO HG3 H 2.24054 0.00820 . 813 83 83 PRO HD2 H 3.94908 0.00410 . 814 83 83 PRO HD3 H 3.94908 0.00410 . 815 83 83 PRO C C 173.71387 0 . 816 83 83 PRO CA C 64.13438 0.04537 . 817 83 83 PRO CB C 32.40469 0.03847 . 818 83 83 PRO CG C 27.96596 0.05783 . 819 83 83 PRO CD C 50.33417 0.04351 . 820 84 84 PHE H H 7.51635 0 . 821 84 84 PHE HA H 4.48362 0.00265 . 822 84 84 PHE HB2 H 2.44682 0.00315 . 823 84 84 PHE HB3 H 2.75725 0.00807 . 824 84 84 PHE CA C 55.12707 0.03786 . 825 84 84 PHE CB C 43.33405 0.04883 . 826 84 84 PHE N N 119.22537 0 . 827 85 85 PRO HA H 3.18867 0.00531 . 828 85 85 PRO HB2 H 1.91853 0.00568 . 829 85 85 PRO HB3 H 2.10210 0.00621 . 830 85 85 PRO HG2 H 1.33013 0.00637 . 831 85 85 PRO HG3 H 1.82698 0.00880 . 832 85 85 PRO HD2 H 3.12073 0.00216 . 833 85 85 PRO HD3 H 3.42015 0.00712 . 834 85 85 PRO C C 175.93478 0 . 835 85 85 PRO CA C 62.79723 0.04804 . 836 85 85 PRO CB C 34.93688 0.04957 . 837 85 85 PRO CG C 26.12446 0.05122 . 838 85 85 PRO CD C 50.09268 0.04032 . 839 86 86 THR H H 8.35573 0 . 840 86 86 THR HA H 4.69288 0.01413 . 841 86 86 THR HB H 4.48675 0.01457 . 842 86 86 THR HG1 H 6.54801 0.00719 . 843 86 86 THR HG2 H 1.45544 5.01956e-04 . 844 86 86 THR C C 176.34588 0 . 845 86 86 THR CA C 62.04968 0.05277 . 846 86 86 THR CB C 70.79750 0.04255 . 847 86 86 THR N N 113.36904 0 . 848 87 87 THR H H 8.80123 0 . 849 87 87 THR HA H 4.52590 0.00705 . 850 87 87 THR HB H 4.50305 0.01291 . 851 87 87 THR HG2 H 1.14997 5.31736e-05 . 852 87 87 THR C C 174.44017 0 . 853 87 87 THR CA C 61.04883 0.04661 . 854 87 87 THR CB C 69.64453 0.03961 . 855 87 87 THR N N 110.09119 0 . 856 88 88 SER H H 7.69647 0 . 857 88 88 SER HA H 4.58017 0.00266 . 858 88 88 SER HB2 H 3.85491 0.00931 . 859 88 88 SER HB3 H 3.94888 0.00749 . 860 88 88 SER C C 172.43998 0 . 861 88 88 SER CA C 57.70540 0.05233 . 862 88 88 SER CB C 64.97573 0.04252 . 863 88 88 SER N N 116.15681 0 . 864 89 89 GLU H H 8.41722 0 . 865 89 89 GLU HA H 4.57468 0.01022 . 866 89 89 GLU HB2 H 1.99999 0.01062 . 867 89 89 GLU HB3 H 1.99999 0.01062 . 868 89 89 GLU HG2 H 2.17253 0.01078 . 869 89 89 GLU HG3 H 2.90300 0.01293 . 870 89 89 GLU C C 176.81820 0 . 871 89 89 GLU CA C 56.07402 0.03150 . 872 89 89 GLU CB C 30.95975 0.04366 . 873 89 89 GLU CG C 36.01684 0.03575 . 874 89 89 GLU N N 124.42416 0 . 875 90 90 THR H H 7.57573 0 . 876 90 90 THR HA H 4.22809 0.00392 . 877 90 90 THR HB H 4.28115 0.01097 . 878 90 90 THR HG2 H 0.68142 0.00433 . 879 90 90 THR CA C 61.83392 0.04470 . 880 90 90 THR CB C 69.23893 0.03391 . 881 90 90 THR CG2 C 20.24414 0.00811 . 882 90 90 THR N N 116.76011 0 . 883 91 91 PRO HA H 4.60786 0.01107 . 884 91 91 PRO HB2 H 1.94170 0.00447 . 885 91 91 PRO HB3 H 2.57979 0.00736 . 886 91 91 PRO HG2 H 2.05686 0.00648 . 887 91 91 PRO HG3 H 2.20143 0.00617 . 888 91 91 PRO HD2 H 3.66432 0.00336 . 889 91 91 PRO HD3 H 3.77837 0.00311 . 890 91 91 PRO C C 176.05174 0 . 891 91 91 PRO CA C 62.83705 0.03618 . 892 91 91 PRO CB C 32.69329 0.05247 . 893 91 91 PRO CG C 28.42802 0.07128 . 894 91 91 PRO CD C 51.64747 0.06189 . 895 92 92 ARG H H 8.24087 0 . 896 92 92 ARG HA H 4.62196 0.01188 . 897 92 92 ARG HB2 H 1.61324 0.00264 . 898 92 92 ARG HB3 H 1.64558 0 . 899 92 92 ARG HG2 H 1.55500 0.00814 . 900 92 92 ARG HG3 H 1.55500 0.00814 . 901 92 92 ARG HD2 H 2.60783 0.00841 . 902 92 92 ARG HD3 H 2.61090 0.00534 . 903 92 92 ARG HE H 7.03034 0 . 904 92 92 ARG C C 176.98443 0 . 905 92 92 ARG CA C 55.74535 0.04336 . 906 92 92 ARG CB C 32.28355 0.04025 . 907 92 92 ARG CG C 26.27717 0.05576 . 908 92 92 ARG CD C 43.60469 0.03668 . 909 92 92 ARG N N 117.46202 0 . 910 92 92 ARG NE N 83.49528 0 . 911 93 93 VAL H H 9.25613 0 . 912 93 93 VAL HA H 4.42649 0.00758 . 913 93 93 VAL HB H 2.23899 0.00136 . 914 93 93 VAL HG1 H 0.95106 0 . 915 93 93 VAL HG2 H 0.95106 0 . 916 93 93 VAL C C 175.55079 0 . 917 93 93 VAL CA C 61.36282 0.03064 . 918 93 93 VAL CB C 35.00473 0.06053 . 919 93 93 VAL CG1 C 21.69175 0.03735 . 920 93 93 VAL CG2 C 22.68550 0.05135 . 921 93 93 VAL N N 121.09079 0 . 922 94 94 VAL H H 8.50240 0 . 923 94 94 VAL HA H 4.83485 0.00201 . 924 94 94 VAL HB H 1.93261 0.00820 . 925 94 94 VAL HG1 H 0.91470 0.00542 . 926 94 94 VAL HG2 H 1.09621 1.56924e-04 . 927 94 94 VAL C C 176.35337 0 . 928 94 94 VAL CA C 62.28696 0.04389 . 929 94 94 VAL CB C 33.33585 0.13966 . 930 94 94 VAL CG1 C 21.74176 0.04614 . 931 94 94 VAL CG2 C 21.74176 0.04614 . 932 94 94 VAL N N 125.16738 0 . 933 95 95 TYR H H 9.06828 0 . 934 95 95 TYR HA H 4.89299 0.01851 . 935 95 95 TYR HB2 H 2.86075 0.01158 . 936 95 95 TYR HB3 H 3.08643 0.01196 . 937 95 95 TYR CA C 58.19296 0.03623 . 938 95 95 TYR CB C 40.39137 0.01689 . 939 95 95 TYR N N 126.03056 0 . 940 96 96 ASN H H 9.17317 0 . 941 96 96 ASN HA H 5.04592 0.00926 . 942 96 96 ASN HB2 H 2.46664 0.00424 . 943 96 96 ASN HB3 H 3.40869 0.00741 . 944 96 96 ASN HD21 H 6.87621 0 . 945 96 96 ASN HD22 H 7.62693 0 . 946 96 96 ASN C C 172.97506 0 . 947 96 96 ASN CA C 52.73731 0.08167 . 948 96 96 ASN CB C 38.68857 0 . 949 96 96 ASN CG C 177.11306 0.04434 . 950 96 96 ASN N N 124.31649 0 . 951 96 96 ASN ND2 N 110.29300 0 . 952 97 97 SER H H 7.35710 0 . 953 97 97 SER HA H 4.88317 0 . 954 97 97 SER HB2 H 3.77931 0 . 955 97 97 SER HB3 H 4.06235 0 . 956 97 97 SER C C 174.51892 0 . 957 97 97 SER CA C 56.53023 0.04183 . 958 97 97 SER N N 109.29069 0 . 959 98 98 ARG H H 9.48226 0 . 960 98 98 ARG HA H 4.88173 0.00291 . 961 98 98 ARG HB2 H 1.70037 0.00888 . 962 98 98 ARG HB3 H 1.80545 0.00745 . 963 98 98 ARG HG2 H 1.59906 0.00747 . 964 98 98 ARG HG3 H 1.82442 0.00733 . 965 98 98 ARG HD2 H 3.13485 0.00773 . 966 98 98 ARG HD3 H 3.13485 0.00773 . 967 98 98 ARG HE H 7.07752 0 . 968 98 98 ARG C C 176.22695 0 . 969 98 98 ARG CA C 57.96719 0.05756 . 970 98 98 ARG CB C 30.86778 0.04242 . 971 98 98 ARG CG C 28.80419 0.05993 . 972 98 98 ARG CD C 43.32653 0.02561 . 973 98 98 ARG N N 129.04154 0 . 974 98 98 ARG NE N 84.92109 0 . 975 99 99 THR H H 8.35128 0 . 976 99 99 THR HA H 3.96871 0.00410 . 977 99 99 THR HB H 4.00215 0.00679 . 978 99 99 THR HG2 H 1.26355 0.00620 . 979 99 99 THR C C 173.91120 0 . 980 99 99 THR CA C 62.85576 0.02762 . 981 99 99 THR CB C 69.29320 0.13757 . 982 99 99 THR CG2 C 21.30018 0 . 983 99 99 THR N N 116.88092 0 . 984 100 100 ASP H H 8.49825 0 . 985 100 100 ASP HA H 4.65757 0.00661 . 986 100 100 ASP HB2 H 2.30163 0.00764 . 987 100 100 ASP HB3 H 2.40661 0.00836 . 988 100 100 ASP C C 175.72325 0 . 989 100 100 ASP CA C 56.18580 0.07345 . 990 100 100 ASP CB C 41.37729 0.04267 . 991 100 100 ASP N N 126.10279 0 . 992 101 101 LYS H H 9.38302 0 . 993 101 101 LYS HA H 5.23393 0.00681 . 994 101 101 LYS HB2 H 1.96787 0.00741 . 995 101 101 LYS HB3 H 2.12251 0.00875 . 996 101 101 LYS HG2 H 1.57866 0.00432 . 997 101 101 LYS HG3 H 1.64015 0.00422 . 998 101 101 LYS HD2 H 1.63233 0.00636 . 999 101 101 LYS HD3 H 1.70602 0.00108 . 1000 101 101 LYS HE2 H 2.67020 0.00439 . 1001 101 101 LYS HE3 H 2.70988 0.00267 . 1002 101 101 LYS CA C 52.89267 0.04042 . 1003 101 101 LYS CB C 35.16928 0.05358 . 1004 101 101 LYS CG C 24.78198 0.02328 . 1005 101 101 LYS CD C 29.39188 0.03397 . 1006 101 101 LYS CE C 42.20168 0.00701 . 1007 101 101 LYS N N 124.43145 0 . 1008 102 102 PRO HA H 4.58308 0.00208 . 1009 102 102 PRO HB2 H 1.56912 0.00201 . 1010 102 102 PRO HB3 H 2.93522 0.00866 . 1011 102 102 PRO HG2 H 2.14400 0.00192 . 1012 102 102 PRO HG3 H 2.14400 0.00192 . 1013 102 102 PRO HD2 H 3.78299 0.01138 . 1014 102 102 PRO HD3 H 4.14953 0.00421 . 1015 102 102 PRO C C 177.32187 0 . 1016 102 102 PRO CA C 62.85267 0.04425 . 1017 102 102 PRO CB C 33.27370 0.08593 . 1018 102 102 PRO CG C 27.93162 0.08796 . 1019 102 102 PRO CD C 51.69412 0.01704 . 1020 103 103 TRP H H 8.35689 0 . 1021 103 103 TRP HA H 5.42407 0 . 1022 103 103 TRP HB2 H 2.50807 0.01523 . 1023 103 103 TRP HB3 H 3.11780 0.00684 . 1024 103 103 TRP HD1 H 7.54252 0 . 1025 103 103 TRP HE1 H 9.04995 0 . 1026 103 103 TRP HZ2 H 7.31153 0 . 1027 103 103 TRP HZ3 H 6.63928 0 . 1028 103 103 TRP HH2 H 6.98240 0 . 1029 103 103 TRP CA C 52.86648 0.10265 . 1030 103 103 TRP CB C 28.31813 1.83549e-04 . 1031 103 103 TRP CD1 C 124.63687 0 . 1032 103 103 TRP CZ2 C 113.27470 0 . 1033 103 103 TRP CZ3 C 121.25490 0 . 1034 103 103 TRP CH2 C 124.12648 0 . 1035 103 103 TRP N N 128.33625 0 . 1036 103 103 TRP NE1 N 127.96718 0 . 1037 104 104 PRO HA H 4.37433 0.00711 . 1038 104 104 PRO HB2 H 1.72854 0.00169 . 1039 104 104 PRO HB3 H 2.07068 0 . 1040 104 104 PRO HD2 H 3.56262 0 . 1041 104 104 PRO HD3 H 4.10270 0.00329 . 1042 104 104 PRO C C 173.10682 0 . 1043 104 104 PRO CA C 62.91880 0.05622 . 1044 104 104 PRO CB C 28.93201 0.03989 . 1045 104 104 PRO CG C 27.53585 0 . 1046 104 104 PRO CD C 50.37044 0.04101 . 1047 105 105 VAL H H 8.12252 0 . 1048 105 105 VAL HA H 4.82610 0.00538 . 1049 105 105 VAL HB H 0.93692 0.00350 . 1050 105 105 VAL HG1 H -0.50852 0.00311 . 1051 105 105 VAL HG2 H 0.26153 0.00338 . 1052 105 105 VAL C C 173.58840 0 . 1053 105 105 VAL CA C 60.22370 0.06029 . 1054 105 105 VAL CB C 35.18390 0.03677 . 1055 105 105 VAL CG1 C 21.05789 0.01990 . 1056 105 105 VAL CG2 C 21.46227 0.01543 . 1057 105 105 VAL N N 125.63987 0 . 1058 106 106 ALA H H 8.37635 0 . 1059 106 106 ALA HA H 5.14135 0.00958 . 1060 106 106 ALA HB H 1.25448 0.00432 . 1061 106 106 ALA C C 175.22431 0 . 1062 106 106 ALA CA C 50.95521 0.06723 . 1063 106 106 ALA CB C 22.88564 0.02613 . 1064 106 106 ALA N N 125.79106 0 . 1065 107 107 LEU H H 8.66879 0 . 1066 107 107 LEU HA H 4.79697 0.00498 . 1067 107 107 LEU HB2 H 0.79595 0.00796 . 1068 107 107 LEU HB3 H 1.37306 0.00703 . 1069 107 107 LEU HG H 1.21370 0.00379 . 1070 107 107 LEU HD1 H -0.14451 0.00338 . 1071 107 107 LEU HD2 H 0.24834 0.00669 . 1072 107 107 LEU C C 174.63137 0 . 1073 107 107 LEU CA C 53.12053 0.06226 . 1074 107 107 LEU CB C 42.59357 0.04830 . 1075 107 107 LEU CG C 26.54195 0.07314 . 1076 107 107 LEU CD1 C 21.87378 0.08248 . 1077 107 107 LEU CD2 C 23.77387 0.03540 . 1078 107 107 LEU N N 119.95162 0 . 1079 108 108 TYR H H 8.96517 0 . 1080 108 108 TYR HA H 4.60775 0.00613 . 1081 108 108 TYR HB2 H 2.48744 0.00543 . 1082 108 108 TYR HB3 H 2.99249 0.00807 . 1083 108 108 TYR C C 175.10265 0 . 1084 108 108 TYR CA C 57.77307 0.02544 . 1085 108 108 TYR CB C 39.04584 0.02261 . 1086 108 108 TYR N N 123.12805 0 . 1087 109 109 LEU H H 9.02378 0 . 1088 109 109 LEU HA H 5.40942 0.00805 . 1089 109 109 LEU HB2 H 1.26590 0.00602 . 1090 109 109 LEU HB3 H 1.77921 0.00249 . 1091 109 109 LEU HG H 1.36986 0.00411 . 1092 109 109 LEU HD1 H 0.37777 0.00757 . 1093 109 109 LEU HD2 H 0.72742 0.00527 . 1094 109 109 LEU C C 175.58778 0 . 1095 109 109 LEU CA C 52.95435 0.06713 . 1096 109 109 LEU CB C 44.97059 0.03882 . 1097 109 109 LEU CG C 26.36994 0.00849 . 1098 109 109 LEU CD1 C 25.70565 0.03714 . 1099 109 109 LEU CD2 C 23.15670 0.03879 . 1100 109 109 LEU N N 124.81552 0 . 1101 110 110 THR H H 9.65148 0 . 1102 110 110 THR HA H 5.78084 0.00716 . 1103 110 110 THR HB H 4.18502 0.00626 . 1104 110 110 THR HG2 H 1.23580 0.00535 . 1105 110 110 THR CA C 58.15486 0.02427 . 1106 110 110 THR CB C 72.46215 0.07002 . 1107 110 110 THR CG2 C 19.01834 0.00115 . 1108 110 110 THR N N 120.21152 0 . 1109 111 111 PRO HA H 4.18043 0.00785 . 1110 111 111 PRO HB2 H 1.64747 0.00311 . 1111 111 111 PRO HB3 H 1.68695 0.00290 . 1112 111 111 PRO HG2 H 1.60537 0.00809 . 1113 111 111 PRO HG3 H 1.60537 0.00809 . 1114 111 111 PRO HD2 H 4.09647 0.00189 . 1115 111 111 PRO HD3 H 4.09647 0.00189 . 1116 111 111 PRO C C 177.83607 0 . 1117 111 111 PRO CA C 62.89248 0.05032 . 1118 111 111 PRO CB C 32.14716 0.02825 . 1119 111 111 PRO CG C 28.18596 0.02445 . 1120 111 111 PRO CD C 52.61710 0.03513 . 1121 112 112 VAL H H 8.10258 0 . 1122 112 112 VAL HA H 4.34920 0.00792 . 1123 112 112 VAL HB H 2.35131 0.00721 . 1124 112 112 VAL HG1 H 0.81185 2.72599e-04 . 1125 112 112 VAL HG2 H 0.86101 0.00839 . 1126 112 112 VAL C C 177.05134 0 . 1127 112 112 VAL CA C 61.36641 0.04579 . 1128 112 112 VAL CB C 32.21199 0.10951 . 1129 112 112 VAL CG1 C 18.74211 0.04957 . 1130 112 112 VAL CG2 C 21.62946 0.00966 . 1131 112 112 VAL N N 118.10399 0 . 1132 113 113 SER H H 8.33000 0 . 1133 113 113 SER HA H 4.16126 0.00775 . 1134 113 113 SER HB2 H 3.90150 0.01306 . 1135 113 113 SER HB3 H 3.90150 0.01306 . 1136 113 113 SER C C 174.55798 0 . 1137 113 113 SER CA C 60.50043 0.05215 . 1138 113 113 SER CB C 63.39622 0.02731 . 1139 113 113 SER N N 114.68435 0 . 1140 114 114 SER H H 7.72629 0 . 1141 114 114 SER HA H 4.38939 0.00419 . 1142 114 114 SER HB2 H 3.92229 0.00441 . 1143 114 114 SER HB3 H 3.92229 0.00441 . 1144 114 114 SER C C 174.29053 0 . 1145 114 114 SER CA C 57.80508 0.05888 . 1146 114 114 SER CB C 63.56370 0.05143 . 1147 114 114 SER N N 112.58821 0 . 1148 115 115 ALA H H 7.74998 0 . 1149 115 115 ALA HA H 4.24466 0.00699 . 1150 115 115 ALA HB H 1.33176 0.00659 . 1151 115 115 ALA C C 176.91614 0 . 1152 115 115 ALA CA C 52.54343 0.05617 . 1153 115 115 ALA CB C 20.07917 0.02880 . 1154 115 115 ALA N N 125.83812 0 . 1155 116 116 GLY H H 8.12791 0 . 1156 116 116 GLY HA2 H 3.83793 0.01047 . 1157 116 116 GLY HA3 H 3.98942 0.00775 . 1158 116 116 GLY C C 173.58202 0 . 1159 116 116 GLY CA C 46.20958 0.02214 . 1160 116 116 GLY N N 106.37059 0 . 1161 117 117 GLY H H 8.66057 0 . 1162 117 117 GLY HA2 H 3.75998 0.00582 . 1163 117 117 GLY HA3 H 4.21243 0.00403 . 1164 117 117 GLY C C 174.00525 0 . 1165 117 117 GLY CA C 44.72637 0.04565 . 1166 117 117 GLY N N 111.60876 0 . 1167 118 118 VAL H H 8.63724 0 . 1168 118 118 VAL HA H 3.96249 0.00710 . 1169 118 118 VAL HB H 2.01690 0.00965 . 1170 118 118 VAL HG1 H 0.81140 0.00522 . 1171 118 118 VAL HG2 H 0.98068 0.00340 . 1172 118 118 VAL C C 175.33511 0 . 1173 118 118 VAL CA C 64.46901 0.13535 . 1174 118 118 VAL CB C 30.62966 0.10838 . 1175 118 118 VAL CG1 C 21.72498 0.04854 . 1176 118 118 VAL CG2 C 21.59214 0.10148 . 1177 118 118 VAL N N 122.39106 0 . 1178 119 119 ALA H H 9.11223 0 . 1179 119 119 ALA HA H 4.46097 0.00978 . 1180 119 119 ALA HB H 1.38744 0.00484 . 1181 119 119 ALA C C 177.43338 0 . 1182 119 119 ALA CA C 52.64406 0.05181 . 1183 119 119 ALA CB C 21.52579 0.01826 . 1184 119 119 ALA N N 134.63288 0 . 1185 120 120 ILE H H 7.63734 0 . 1186 120 120 ILE HA H 4.20130 0.00774 . 1187 120 120 ILE HB H 1.51870 0.00495 . 1188 120 120 ILE HG12 H 0.77673 0 . 1189 120 120 ILE HG13 H 1.56364 0 . 1190 120 120 ILE HG2 H 0.70020 0.00668 . 1191 120 120 ILE HD1 H 0.26172 0.00231 . 1192 120 120 ILE C C 174.14444 0 . 1193 120 120 ILE CA C 60.94371 0.04684 . 1194 120 120 ILE CB C 42.67156 0.04306 . 1195 120 120 ILE CG1 C 28.16203 0.01487 . 1196 120 120 ILE CG2 C 18.12905 0.04760 . 1197 120 120 ILE CD1 C 14.44156 0.04897 . 1198 120 120 ILE N N 115.64396 0 . 1199 121 121 LYS H H 8.42109 0 . 1200 121 121 LYS HA H 4.63432 0.00850 . 1201 121 121 LYS HB2 H 1.62751 0.00483 . 1202 121 121 LYS HB3 H 1.79675 0.00118 . 1203 121 121 LYS HG2 H 1.47296 0.00722 . 1204 121 121 LYS HG3 H 1.52900 0.00624 . 1205 121 121 LYS HD2 H 1.72038 0.00485 . 1206 121 121 LYS HD3 H 1.72038 0.00485 . 1207 121 121 LYS HE2 H 3.03955 0.00454 . 1208 121 121 LYS HE3 H 3.03955 0.00454 . 1209 121 121 LYS C C 177.29883 0 . 1210 121 121 LYS CA C 54.52515 0.04426 . 1211 121 121 LYS CB C 33.99679 0.04366 . 1212 121 121 LYS CG C 25.08816 0.03067 . 1213 121 121 LYS CD C 29.16044 0.05864 . 1214 121 121 LYS CE C 42.13783 0.02520 . 1215 121 121 LYS N N 125.54326 0 . 1216 122 122 ALA H H 9.83878 0 . 1217 122 122 ALA HA H 3.41510 0.00428 . 1218 122 122 ALA HB H 1.32949 0.00479 . 1219 122 122 ALA C C 177.93507 0 . 1220 122 122 ALA CA C 54.23991 0.04742 . 1221 122 122 ALA CB C 18.65710 0.05732 . 1222 122 122 ALA N N 128.85863 0 . 1223 123 123 GLY H H 9.07479 0 . 1224 123 123 GLY HA2 H 3.91890 0.00785 . 1225 123 123 GLY HA3 H 4.37957 0.01074 . 1226 123 123 GLY C C 174.11839 0 . 1227 123 123 GLY CA C 45.57801 0.07789 . 1228 123 123 GLY N N 111.61841 0 . 1229 124 124 SER H H 8.07738 0 . 1230 124 124 SER HA H 4.60433 0.01077 . 1231 124 124 SER HB2 H 4.04484 0.00778 . 1232 124 124 SER HB3 H 4.04484 0.00778 . 1233 124 124 SER C C 172.90113 0 . 1234 124 124 SER CA C 58.02495 0.02868 . 1235 124 124 SER CB C 65.41321 0 . 1236 124 124 SER N N 114.85956 0 . 1237 125 125 LEU H H 8.24374 0 . 1238 125 125 LEU HA H 3.54989 0.01060 . 1239 125 125 LEU HB2 H 0.93072 0.01087 . 1240 125 125 LEU HB3 H 1.48706 0.00463 . 1241 125 125 LEU HG H 0.73276 0.00391 . 1242 125 125 LEU HD1 H -0.00390 0.00560 . 1243 125 125 LEU HD2 H 0.08020 0.00101 . 1244 125 125 LEU C C 177.51353 0 . 1245 125 125 LEU CA C 55.26564 0.05845 . 1246 125 125 LEU CB C 42.33344 0.03694 . 1247 125 125 LEU CG C 26.66460 0.07776 . 1248 125 125 LEU CD1 C 25.99291 0.02627 . 1249 125 125 LEU CD2 C 22.23800 0.03626 . 1250 125 125 LEU N N 123.79809 0 . 1251 126 126 ILE H H 9.08736 0 . 1252 126 126 ILE HA H 4.89135 0.00224 . 1253 126 126 ILE HB H 1.95438 0.00444 . 1254 126 126 ILE HG12 H 0.86710 0 . 1255 126 126 ILE HG13 H 1.20011 0 . 1256 126 126 ILE HG2 H 0.92405 0.00154 . 1257 126 126 ILE HD1 H 0.55883 0.00559 . 1258 126 126 ILE C C 175.63928 0 . 1259 126 126 ILE CA C 60.93462 0.04018 . 1260 126 126 ILE CB C 40.10336 0.04502 . 1261 126 126 ILE CG1 C 25.78623 0.04052 . 1262 126 126 ILE CG2 C 19.14868 0.03800 . 1263 126 126 ILE CD1 C 13.92725 0.05500 . 1264 126 126 ILE N N 119.57559 0 . 1265 127 127 ALA H H 7.72680 0 . 1266 127 127 ALA HA H 5.63637 0.03527 . 1267 127 127 ALA HB H 1.35715 0.00370 . 1268 127 127 ALA C C 174.76152 0 . 1269 127 127 ALA CA C 52.01952 0.05331 . 1270 127 127 ALA CB C 21.36453 0.02993 . 1271 127 127 ALA N N 120.08722 0 . 1272 128 128 VAL H H 8.55932 0 . 1273 128 128 VAL HA H 5.09489 0.00518 . 1274 128 128 VAL HB H 1.99523 0.00367 . 1275 128 128 VAL HG1 H 0.85781 0.01120 . 1276 128 128 VAL HG2 H 0.94891 0.00169 . 1277 128 128 VAL C C 176.07894 0 . 1278 128 128 VAL CA C 62.46813 0.08691 . 1279 128 128 VAL CB C 35.29170 0.11266 . 1280 128 128 VAL CG1 C 21.01807 0.02319 . 1281 128 128 VAL CG2 C 22.18856 0.02185 . 1282 128 128 VAL N N 119.05044 0 . 1283 129 129 LEU H H 9.40559 0 . 1284 129 129 LEU HA H 5.46469 0.00980 . 1285 129 129 LEU HB2 H 1.90120 0.00668 . 1286 129 129 LEU HB3 H 2.28479 0.00787 . 1287 129 129 LEU HG H 1.88019 0.00290 . 1288 129 129 LEU HD1 H 0.89995 4.33619e-04 . 1289 129 129 LEU HD2 H 1.03953 0.00538 . 1290 129 129 LEU C C 174.47274 0 . 1291 129 129 LEU CA C 53.40581 0.05210 . 1292 129 129 LEU CB C 44.75558 0.05598 . 1293 129 129 LEU CG C 28.12500 0.04528 . 1294 129 129 LEU CD1 C 26.97196 0.03330 . 1295 129 129 LEU CD2 C 24.65971 0.03977 . 1296 129 129 LEU N N 128.43886 0 . 1297 130 130 ILE H H 9.08196 0 . 1298 130 130 ILE HA H 4.65344 0.00764 . 1299 130 130 ILE HB H 2.00237 0.01004 . 1300 130 130 ILE HG12 H 1.08582 0.00113 . 1301 130 130 ILE HG13 H 1.62354 0.00622 . 1302 130 130 ILE HG2 H 0.82380 0.00301 . 1303 130 130 ILE HD1 H 0.80473 6.51281e-04 . 1304 130 130 ILE C C 173.97550 0 . 1305 130 130 ILE CA C 61.63243 0.05311 . 1306 130 130 ILE CB C 38.96884 0.07134 . 1307 130 130 ILE CG1 C 27.61708 0.03080 . 1308 130 130 ILE CG2 C 17.39234 0.03840 . 1309 130 130 ILE CD1 C 13.01440 0.04347 . 1310 130 130 ILE N N 121.54755 0 . 1311 131 131 LEU H H 9.33825 0 . 1312 131 131 LEU HA H 5.24021 0.00668 . 1313 131 131 LEU HB2 H 0.86884 0 . 1314 131 131 LEU HB3 H 2.23665 0 . 1315 131 131 LEU HG H 1.17850 0.00408 . 1316 131 131 LEU HD1 H -0.35257 0.00317 . 1317 131 131 LEU HD2 H 0.53568 0.00251 . 1318 131 131 LEU C C 174.60268 0 . 1319 131 131 LEU CA C 54.63392 0.10226 . 1320 131 131 LEU CB C 43.65768 0.11899 . 1321 131 131 LEU CG C 27.21597 0.06594 . 1322 131 131 LEU CD1 C 26.19512 0.01675 . 1323 131 131 LEU CD2 C 24.28212 0.03914 . 1324 131 131 LEU N N 134.40412 0 . 1325 132 132 ARG H H 9.10423 0 . 1326 132 132 ARG HA H 5.43487 0.01023 . 1327 132 132 ARG HB2 H 1.46116 6.86653e-04 . 1328 132 132 ARG HB3 H 2.16982 3.50379e-04 . 1329 132 132 ARG HG2 H 1.33853 0 . 1330 132 132 ARG HD2 H 2.78828 0.01029 . 1331 132 132 ARG HD3 H 3.16597 0.01019 . 1332 132 132 ARG HE H 8.75576 0 . 1333 132 132 ARG C C 173.85741 0 . 1334 132 132 ARG CA C 54.53294 0.03708 . 1335 132 132 ARG CB C 32.51337 0.05085 . 1336 132 132 ARG CG C 26.41659 0.03703 . 1337 132 132 ARG CD C 44.60010 0.06902 . 1338 132 132 ARG N N 130.08477 0 . 1339 132 132 ARG NE N 86.60875 0 . 1340 133 133 GLN H H 9.43027 0 . 1341 133 133 GLN HA H 5.37084 0.00231 . 1342 133 133 GLN HE21 H 5.08743 0 . 1343 133 133 GLN HE22 H 5.08472 0 . 1344 133 133 GLN C C 173.29313 0 . 1345 133 133 GLN CA C 54.37137 0.05346 . 1346 133 133 GLN CB C 29.93201 0 . 1347 133 133 GLN N N 132.71632 0 . 1348 133 133 GLN NE2 N 108.57003 0 . 1349 134 134 THR H H 8.77427 0 . 1350 134 134 THR HA H 4.79042 0.01646 . 1351 134 134 THR HB H 4.65037 0.00103 . 1352 134 134 THR HG2 H 1.19944 0 . 1353 134 134 THR C C 174.91703 0 . 1354 134 134 THR CA C 59.93187 0.04391 . 1355 134 134 THR CB C 72.39751 0.01868 . 1356 134 134 THR N N 117.42023 0 . 1357 135 135 ASN H H 9.82361 0 . 1358 135 135 ASN HA H 5.36906 0.00174 . 1359 135 135 ASN HD21 H 10.76085 0 . 1360 135 135 ASN HD22 H 10.75923 0 . 1361 135 135 ASN C C 175.90008 0 . 1362 135 135 ASN CA C 54.14702 0.12751 . 1363 135 135 ASN CB C 41.65165 0 . 1364 135 135 ASN N N 117.43386 0 . 1365 135 135 ASN ND2 N 120.45072 0 . 1366 136 136 ASN H H 8.15237 0 . 1367 136 136 ASN HD21 H 5.07075 0 . 1368 136 136 ASN HD22 H 5.07244 0 . 1369 136 136 ASN C C 175.43956 0 . 1370 136 136 ASN CA C 51.79514 0.07835 . 1371 136 136 ASN N N 116.80520 0 . 1372 136 136 ASN ND2 N 112.77808 0 . 1373 137 137 TYR H H 9.13958 0 . 1374 137 137 TYR HA H 4.71902 0.01198 . 1375 137 137 TYR HB2 H 2.31190 0.01632 . 1376 137 137 TYR HB3 H 3.09339 0.00979 . 1377 137 137 TYR C C 174.07000 0 . 1378 137 137 TYR CA C 58.82487 0.03910 . 1379 137 137 TYR CB C 45.26585 0.06348 . 1380 137 137 TYR N N 123.38993 0 . 1381 138 138 ASN H H 9.71219 0 . 1382 138 138 ASN HD21 H 10.92387 0 . 1383 138 138 ASN HD22 H 10.91826 0 . 1384 138 138 ASN C C 175.64916 0 . 1385 138 138 ASN CA C 51.91473 0.06762 . 1386 138 138 ASN N N 122.16450 0 . 1387 138 138 ASN ND2 N 121.36364 0 . 1388 139 139 SER H H 7.79207 0 . 1389 139 139 SER HA H 4.58720 0 . 1390 139 139 SER HB2 H 3.88041 0 . 1391 139 139 SER HB3 H 3.99633 0.00558 . 1392 139 139 SER C C 174.46003 0 . 1393 139 139 SER CA C 57.65873 0.05898 . 1394 139 139 SER CB C 63.52481 0 . 1395 139 139 SER N N 111.81751 0 . 1396 140 140 ASP H H 7.71743 0 . 1397 140 140 ASP HA H 3.49133 8.69281e-04 . 1398 140 140 ASP HB2 H 2.33879 1.44274e-04 . 1399 140 140 ASP HB3 H 1.76063 0.01168 . 1400 140 140 ASP C C 175.16508 0 . 1401 140 140 ASP CA C 55.88121 0.03745 . 1402 140 140 ASP N N 124.06918 0 . 1403 141 141 ASP H H 6.80132 0 . 1404 141 141 ASP HA H 4.77777 0.00387 . 1405 141 141 ASP HB2 H 2.28530 0 . 1406 141 141 ASP HB3 H 2.66838 0 . 1407 141 141 ASP C C 175.34415 0 . 1408 141 141 ASP CA C 53.22143 0.07073 . 1409 141 141 ASP N N 121.24972 0 . 1410 142 142 PHE H H 9.00038 0 . 1411 142 142 PHE HA H 5.44604 0.00986 . 1412 142 142 PHE HB2 H 2.69010 0.00434 . 1413 142 142 PHE HB3 H 3.07567 0 . 1414 142 142 PHE C C 175.31082 0 . 1415 142 142 PHE CA C 54.39324 0.03618 . 1416 142 142 PHE N N 123.13730 0 . 1417 143 143 GLN H H 8.80067 0 . 1418 143 143 GLN HA H 5.24911 0.00629 . 1419 143 143 GLN HB2 H 1.58364 0.00388 . 1420 143 143 GLN HB3 H 1.97773 0.00425 . 1421 143 143 GLN HG2 H 2.08536 0.00428 . 1422 143 143 GLN HG3 H 2.55633 0.00431 . 1423 143 143 GLN HE21 H 6.60146 0 . 1424 143 143 GLN HE22 H 7.77842 0 . 1425 143 143 GLN C C 174.86725 0 . 1426 143 143 GLN CA C 54.79494 0.05076 . 1427 143 143 GLN CB C 31.13227 0.04268 . 1428 143 143 GLN CG C 34.37507 0.05450 . 1429 143 143 GLN CD C 180.31146 0.01582 . 1430 143 143 GLN N N 117.75447 0 . 1431 143 143 GLN NE2 N 112.12316 0 . 1432 144 144 PHE H H 10.00616 0 . 1433 144 144 PHE HA H 4.37456 0.00379 . 1434 144 144 PHE HB2 H 2.08252 0.00812 . 1435 144 144 PHE HB3 H 3.46769 0 . 1436 144 144 PHE C C 172.41992 0 . 1437 144 144 PHE CA C 56.54829 0.03414 . 1438 144 144 PHE CB C 39.63625 0.02021 . 1439 144 144 PHE N N 127.48845 0 . 1440 145 145 VAL H H 8.81021 0 . 1441 145 145 VAL HA H 3.89164 0.00507 . 1442 145 145 VAL HB H 1.87241 0.01771 . 1443 145 145 VAL HG1 H 0.74323 0.00513 . 1444 145 145 VAL HG2 H 0.74323 0.00513 . 1445 145 145 VAL C C 173.19930 0 . 1446 145 145 VAL CA C 63.19072 0.08592 . 1447 145 145 VAL CB C 32.24140 0.00140 . 1448 145 145 VAL CG1 C 21.12105 0.00865 . 1449 145 145 VAL CG2 C 21.13429 0.02119 . 1450 145 145 VAL N N 125.06497 0 . 1451 146 146 TRP H H 8.75846 0 . 1452 146 146 TRP HA H 5.21273 0.00555 . 1453 146 146 TRP HB2 H 2.95803 0 . 1454 146 146 TRP HB3 H 3.45055 0 . 1455 146 146 TRP HD1 H 7.00361 0 . 1456 146 146 TRP HE1 H 7.09495 0 . 1457 146 146 TRP HE3 H 7.23038 0 . 1458 146 146 TRP HZ2 H 6.82449 0 . 1459 146 146 TRP HZ3 H 6.61817 0 . 1460 146 146 TRP HH2 H 6.54036 0 . 1461 146 146 TRP C C 174.72695 0 . 1462 146 146 TRP CA C 54.10253 0.04002 . 1463 146 146 TRP CB C 30.11278 0.03659 . 1464 146 146 TRP CD1 C 129.39492 0 . 1465 146 146 TRP CE3 C 120.46673 0 . 1466 146 146 TRP CZ2 C 113.27683 0 . 1467 146 146 TRP CZ3 C 121.99844 0 . 1468 146 146 TRP CH2 C 123.06242 0 . 1469 146 146 TRP N N 126.68709 0 . 1470 146 146 TRP NE1 N 122.48191 0 . 1471 147 147 ASN H H 9.01709 0 . 1472 147 147 ASN HA H 4.99617 0 . 1473 147 147 ASN HB2 H 3.54201 0.01078 . 1474 147 147 ASN HB3 H 3.54201 0.01078 . 1475 147 147 ASN HD21 H 6.30261 0 . 1476 147 147 ASN HD22 H 6.67441 0 . 1477 147 147 ASN C C 172.96993 0 . 1478 147 147 ASN CA C 53.14494 0.04277 . 1479 147 147 ASN CB C 39.97641 0 . 1480 147 147 ASN CG C 175.24614 0.00929 . 1481 147 147 ASN N N 124.96259 0 . 1482 147 147 ASN ND2 N 110.09082 0 . 1483 148 148 ILE H H 9.24810 0 . 1484 148 148 ILE HA H 4.76332 0.00192 . 1485 148 148 ILE HB H 2.14718 0.00397 . 1486 148 148 ILE HG12 H 1.11763 0.01026 . 1487 148 148 ILE HG13 H 1.67680 0.00212 . 1488 148 148 ILE HG2 H 0.71142 6.04019e-04 . 1489 148 148 ILE HD1 H 0.71918 0.00337 . 1490 148 148 ILE C C 173.70809 0 . 1491 148 148 ILE CA C 58.96674 0.06449 . 1492 148 148 ILE CB C 35.87450 0.05662 . 1493 148 148 ILE CG1 C 27.13016 0.02775 . 1494 148 148 ILE CG2 C 18.67844 0.06412 . 1495 148 148 ILE CD1 C 11.15505 0.02737 . 1496 148 148 ILE N N 124.40200 0 . 1497 149 149 TYR H H 9.32766 0 . 1498 149 149 TYR HA H 5.04875 0.01066 . 1499 149 149 TYR HB2 H 1.89196 0.00544 . 1500 149 149 TYR HB3 H 2.23272 0.01075 . 1501 149 149 TYR C C 175.42630 0 . 1502 149 149 TYR CA C 56.39390 0.03301 . 1503 149 149 TYR CB C 42.34446 0.04864 . 1504 149 149 TYR N N 127.26039 0 . 1505 150 150 ALA H H 8.56845 0 . 1506 150 150 ALA HA H 4.41817 0.00835 . 1507 150 150 ALA HB H 1.46627 0.00496 . 1508 150 150 ALA C C 179.28888 0 . 1509 150 150 ALA CA C 51.60767 0.08667 . 1510 150 150 ALA CB C 21.10538 0.01688 . 1511 150 150 ALA N N 122.15602 0 . 1512 151 151 ASN H H 9.13716 0 . 1513 151 151 ASN HA H 5.15989 0.00857 . 1514 151 151 ASN HB2 H 2.50048 0.00495 . 1515 151 151 ASN HB3 H 2.89960 0.00786 . 1516 151 151 ASN HD21 H 6.55752 0 . 1517 151 151 ASN HD22 H 7.41353 0 . 1518 151 151 ASN C C 174.82496 0 . 1519 151 151 ASN CA C 53.18813 0.05391 . 1520 151 151 ASN CB C 39.58044 0.01357 . 1521 151 151 ASN CG C 175.48133 0.02516 . 1522 151 151 ASN N N 120.02823 0 . 1523 151 151 ASN ND2 N 109.15327 0 . 1524 152 152 ASN H H 7.40213 0 . 1525 152 152 ASN HA H 4.89222 0.00874 . 1526 152 152 ASN HB2 H 2.70632 0.00313 . 1527 152 152 ASN HB3 H 2.90800 0.00840 . 1528 152 152 ASN HD21 H 7.17471 0 . 1529 152 152 ASN HD22 H 7.24209 0 . 1530 152 152 ASN C C 171.05368 0 . 1531 152 152 ASN CA C 52.28114 0.06275 . 1532 152 152 ASN CB C 41.97683 0.01236 . 1533 152 152 ASN CG C 176.41501 0.02661 . 1534 152 152 ASN N N 110.77172 0 . 1535 152 152 ASN ND2 N 114.99762 0 . 1536 153 153 ASP H H 8.47985 0 . 1537 153 153 ASP HA H 5.15237 0.01023 . 1538 153 153 ASP HB2 H 2.56516 0.00921 . 1539 153 153 ASP HB3 H 2.63307 0.00480 . 1540 153 153 ASP C C 177.81495 0 . 1541 153 153 ASP CA C 53.90697 0.05072 . 1542 153 153 ASP CB C 42.23240 0.00745 . 1543 153 153 ASP N N 117.10032 0 . 1544 154 154 VAL H H 8.84166 0 . 1545 154 154 VAL HA H 4.49332 0.00793 . 1546 154 154 VAL HB H 1.79628 0.00528 . 1547 154 154 VAL HG1 H 0.87262 0 . 1548 154 154 VAL HG2 H 0.95150 0.00482 . 1549 154 154 VAL C C 175.28817 0 . 1550 154 154 VAL CA C 61.84566 0.04075 . 1551 154 154 VAL CB C 35.31645 0.06882 . 1552 154 154 VAL CG1 C 21.88073 9.27300e-04 . 1553 154 154 VAL CG2 C 20.79669 0.07025 . 1554 154 154 VAL N N 120.97036 0 . 1555 155 155 VAL H H 8.73173 0 . 1556 155 155 VAL HA H 4.66394 0.00708 . 1557 155 155 VAL HB H 2.04724 0.00487 . 1558 155 155 VAL HG1 H 0.80072 5.49323e-04 . 1559 155 155 VAL HG2 H 0.98083 1.93450e-04 . 1560 155 155 VAL C C 174.42951 0 . 1561 155 155 VAL CA C 60.76440 0.08083 . 1562 155 155 VAL CB C 34.77525 0.03102 . 1563 155 155 VAL CG1 C 20.82993 0.06727 . 1564 155 155 VAL CG2 C 22.33057 0.04031 . 1565 155 155 VAL N N 128.33778 0 . 1566 156 156 VAL H H 8.52570 0 . 1567 156 156 VAL HA H 5.35882 0.00150 . 1568 156 156 VAL HB H 1.78996 4.83478e-04 . 1569 156 156 VAL HG1 H 0.81613 6.94514e-04 . 1570 156 156 VAL HG2 H 0.94441 8.25872e-04 . 1571 156 156 VAL CA C 57.74830 0.05996 . 1572 156 156 VAL CB C 33.62451 0.05402 . 1573 156 156 VAL CG1 C 20.07954 0.04924 . 1574 156 156 VAL CG2 C 20.07954 0.04924 . 1575 156 156 VAL N N 126.97013 0 . 1576 157 157 PRO HA H 4.42453 0.00439 . 1577 157 157 PRO HB2 H 1.94491 0.00880 . 1578 157 157 PRO HB3 H 2.31496 0.00594 . 1579 157 157 PRO HG2 H 1.78332 0 . 1580 157 157 PRO HG3 H 2.00578 0 . 1581 157 157 PRO HD2 H 3.67272 0.00873 . 1582 157 157 PRO HD3 H 3.92708 0.01450 . 1583 157 157 PRO C C 176.01566 0 . 1584 157 157 PRO CA C 63.41225 0.04353 . 1585 157 157 PRO CB C 32.58320 0.03292 . 1586 157 157 PRO CG C 27.72246 0.06115 . 1587 157 157 PRO CD C 52.08347 0.02345 . 1588 158 158 THR H H 7.72867 0 . 1589 158 158 THR HA H 4.19456 0.00512 . 1590 158 158 THR HB H 4.25609 0.00200 . 1591 158 158 THR HG2 H 1.20582 0 . 1592 158 158 THR CA C 62.86492 0.02581 . 1593 158 158 THR CB C 70.74979 0.00738 . 1594 158 158 THR CG2 C 22.56751 0 . 1595 158 158 THR N N 118.85844 0 . stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units ms _Mol_system_component_name FIMH _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 ALA N 856.15624 21.35963 2 3 CYS N 899.27938 15.57125 3 4 LYS N 892.85981 13.55078 4 5 THR N 910.66775 13.75197 5 6 ALA N 951.26460 27.08578 6 7 ASN N 878.86782 16.04624 7 8 GLY N 864.72590 17.52018 8 9 THR N 991.06896 12.04830 9 11 ILE N 918.31593 22.68621 10 13 ILE N 968.53780 24.13396 11 14 GLY N 835.76691 17.94609 12 15 GLY N 862.32332 15.23577 13 16 GLY N 940.85953 17.36775 14 17 SER N 1045.74291 32.90724 15 19 ASN N 1042.28242 25.07553 16 20 VAL N 965.78624 20.43559 17 21 TYR N 1066.88568 14.67231 18 22 VAL N 958.73347 12.35193 19 23 ASN N 1128.89142 26.74423 20 24 LEU N 1006.25943 20.29831 21 25 ALA N 992.59794 13.80987 22 27 VAL N 990.97818 14.38055 23 28 VAL N 861.68199 35.15475 24 29 ASN N 946.51391 24.34827 25 30 VAL N 1149.45768 21.32273 26 31 GLY N 909.93634 15.52231 27 32 GLN N 957.34826 20.73221 28 33 ASN N 978.31591 17.92372 29 34 LEU N 876.78384 19.86339 30 35 VAL N 989.68742 40.07499 31 36 VAL N 968.76948 28.01437 32 37 ASP N 1024.04895 25.42053 33 39 SER N 970.29624 21.59791 34 40 THR N 1053.84503 18.63935 35 42 ILE N 969.95933 16.88951 36 43 PHE N 840.34634 17.40159 37 44 CYS N 911.43574 21.01021 38 46 ASN N 901.08229 49.40065 39 47 ASP N 912.08647 41.86038 40 48 TYR N 1047.03989 31.17463 41 50 GLU N 861.84894 18.81681 42 52 ILE N 853.17404 18.51823 43 53 THR N 922.96499 28.06564 44 54 ASP N 922.55957 36.06399 45 55 TYR N 925.78436 24.87426 46 56 VAL N 964.50879 26.93319 47 57 THR N 899.33681 22.25732 48 58 LEU N 899.84913 24.90497 49 59 GLN N 864.82663 23.35862 50 61 GLY N 864.63216 24.08756 51 62 SER N 980.54148 15.63316 52 64 TYR N 916.97410 14.74715 53 65 GLY N 845.44345 31.07605 54 66 GLY N 860.73378 18.75595 55 67 VAL N 965.11055 10.73311 56 68 LEU N 928.80354 19.08497 57 69 SER N 931.19103 18.53666 58 70 ASN N 1043.31035 41.20991 59 71 PHE N 902.86189 16.28937 60 72 SER N 947.34671 19.05526 61 73 GLY N 943.18612 10.63926 62 74 THR N 899.99243 10.17068 63 75 VAL N 865.07528 14.31879 64 76 LYS N 855.36900 17.37176 65 77 TYR N 953.31883 31.78737 66 78 SER N 852.32969 26.68650 67 79 GLY N 965.12866 30.28592 68 80 SER N 1022.53859 6.98424 69 81 SER N 954.95094 25.21439 70 82 TYR N 992.24983 35.64319 71 84 PHE N 1147.25345 19.91138 72 86 THR N 843.80323 21.76301 73 87 THR N 819.47165 26.27386 74 88 SER N 986.75029 17.50352 75 89 GLU N 1003.76005 50.07180 76 92 ARG N 1016.85417 16.07456 77 93 VAL N 893.36468 32.23388 78 95 TYR N 899.63689 21.00951 79 97 SER N 933.94731 16.80713 80 98 ARG N 1014.38604 38.33246 81 99 THR N 885.11561 21.99168 82 100 ASP N 934.68581 52.41020 83 101 LYS N 917.03117 20.41298 84 103 TRP N 892.52092 19.78535 85 106 ALA N 879.48907 10.86761 86 107 LEU N 936.85133 18.62038 87 108 TYR N 966.86320 35.90951 88 110 THR N 985.35442 13.81845 89 112 VAL N 960.35682 22.35449 90 113 SER N 796.82538 35.02415 91 114 SER N 929.02856 6.49662 92 115 ALA N 793.59504 10.29096 93 116 GLY N 839.46548 5.96322 94 117 GLY N 900.72438 7.83646 95 118 VAL N 1024.41686 21.49639 96 119 ALA N 894.22447 30.92138 97 120 ILE N 967.45318 17.02856 98 121 LYS N 885.07886 20.81350 99 122 ALA N 1140.27154 11.64693 100 123 GLY N 905.58108 23.04094 101 124 SER N 928.88349 9.39257 102 125 LEU N 927.14271 20.53631 103 126 ILE N 975.96523 33.38822 104 127 ALA N 902.27079 27.46252 105 128 VAL N 1002.61787 14.64441 106 129 LEU N 894.46573 7.38655 107 130 ILE N 982.06675 35.88999 108 131 LEU N 837.38744 21.22135 109 132 ARG N 879.61714 18.89756 110 133 GLN N 843.52134 16.48156 111 134 THR N 918.86043 20.51465 112 135 ASN N 884.22918 12.28027 113 136 ASN N 863.21744 25.42542 114 137 TYR N 1075.19394 21.06634 115 138 ASN N 1083.40860 15.69447 116 139 SER N 971.82265 21.66612 117 140 ASP N 1099.19808 30.40844 118 141 ASP N 991.07159 27.51737 119 142 PHE N 933.28459 13.67770 120 143 GLN N 966.55966 14.64592 121 144 PHE N 893.41198 20.15130 122 145 VAL N 1014.43468 26.82450 123 146 TRP N 903.69719 16.76929 124 148 ILE N 932.79681 15.98338 125 149 TYR N 998.76364 37.52739 126 151 ASN N 887.39489 15.28246 127 152 ASN N 993.06865 22.79026 128 153 ASP N 935.34125 13.20647 129 154 VAL N 898.67866 16.90415 130 156 VAL N 885.60637 23.68993 131 158 THR N 1045.62732 24.44536 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Nz _T2_value_units ms _Mol_system_component_name FIMH _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 2 ALA N 46.44131 0.81376 . . 2 3 CYS N 48.72211 1.35490 . . 3 4 LYS N 48.54246 0.36201 . . 4 5 THR N 47.38527 0.66028 . . 5 6 ALA N 46.33247 0.62864 . . 6 7 ASN N 56.05732 1.46598 . . 7 8 GLY N 53.23886 0.39950 . . 8 9 THR N 50.68826 0.37286 . . 9 11 ILE N 51.78907 0.58018 . . 10 13 ILE N 47.11465 0.98140 . . 11 14 GLY N 47.22260 1.65762 . . 12 15 GLY N 40.85064 0.27615 . . 13 16 GLY N 43.81109 1.35848 . . 14 17 SER N 47.35527 1.01591 . . 15 19 ASN N 45.29686 0.55427 . . 16 20 VAL N 48.33027 0.98681 . . 17 21 TYR N 47.76254 0.61783 . . 18 22 VAL N 50.01040 0.71972 . . 19 23 ASN N 44.76322 0.72672 . . 20 24 LEU N 48.17569 0.62655 . . 21 25 ALA N 48.08072 0.56713 . . 22 27 VAL N 42.90936 0.35652 . . 23 28 VAL N 46.56282 1.12934 . . 24 29 ASN N 49.70523 0.63574 . . 25 30 VAL N 46.40648 0.59433 . . 26 31 GLY N 52.24313 0.57390 . . 27 32 GLN N 49.25376 0.52988 . . 28 33 ASN N 55.66071 0.72781 . . 29 34 LEU N 49.66524 1.07638 . . 30 35 VAL N 50.70644 1.01787 . . 31 36 VAL N 49.94845 0.70521 . . 32 37 ASP N 49.02854 0.65658 . . 33 39 SER N 39.99131 0.83038 . . 34 40 THR N 40.20313 0.61016 . . 35 42 ILE N 47.44789 0.52215 . . 36 43 PHE N 45.15596 0.89207 . . 37 44 CYS N 48.80569 0.65068 . . 38 46 ASN N 46.37934 0.79379 . . 39 48 TYR N 38.27415 0.74580 . . 40 50 GLU N 44.83401 0.49467 . . 41 52 ILE N 46.14046 1.01199 . . 42 53 THR N 45.95631 0.64669 . . 43 54 ASP N 45.75903 0.88013 . . 44 55 TYR N 47.16937 0.86114 . . 45 56 VAL N 47.61492 0.91516 . . 46 57 THR N 42.06548 0.66497 . . 47 58 LEU N 47.34807 1.19166 . . 48 59 GLN N 46.51515 0.71593 . . 49 61 GLY N 44.75943 1.32620 . . 50 62 SER N 42.33160 0.64638 . . 51 64 TYR N 54.47098 0.79959 . . 52 65 GLY N 48.26990 0.66691 . . 53 66 GLY N 44.61185 0.61846 . . 54 67 VAL N 43.33040 0.43955 . . 55 68 LEU N 47.20390 0.74575 . . 56 69 SER N 42.45305 0.55771 . . 57 70 ASN N 46.55400 0.98577 . . 58 71 PHE N 46.26437 0.45323 . . 59 72 SER N 51.39965 0.59899 . . 60 73 GLY N 53.71005 0.55746 . . 61 74 THR N 50.68008 0.42863 . . 62 75 VAL N 45.30583 0.57468 . . 63 76 LYS N 47.31899 0.59282 . . 64 77 TYR N 45.78157 1.26137 . . 65 78 SER N 46.85419 0.75136 . . 66 79 GLY N 51.97468 0.86917 . . 67 80 SER N 47.57586 0.43968 . . 68 81 SER N 50.79525 0.53850 . . 69 82 TYR N 47.77198 0.53034 . . 70 84 PHE N 42.72394 0.43309 . . 71 86 THR N 44.68078 0.54665 . . 72 87 THR N 52.93023 0.89667 . . 73 88 SER N 57.60098 0.44404 . . 74 89 GLU N 49.64212 0.84674 . . 75 92 ARG N 48.60201 0.58500 . . 76 93 VAL N 48.08392 0.53142 . . 77 95 TYR N 44.96371 0.74395 . . 78 97 SER N 41.53860 0.96007 . . 79 98 ARG N 44.45372 0.96495 . . 80 99 THR N 48.29846 0.46559 . . 81 100 ASP N 49.77214 0.32958 . . 82 101 LYS N 48.46212 0.88189 . . 83 103 TRP N 47.69316 1.31555 . . 84 106 ALA N 46.73001 0.41957 . . 85 107 LEU N 47.59341 0.62216 . . 86 110 THR N 47.88318 0.45855 . . 87 112 VAL N 44.40803 0.62510 . . 88 113 SER N 49.92790 0.63852 . . 89 114 SER N 50.20742 1.57850 . . 90 115 ALA N 57.52704 0.78054 . . 91 116 GLY N 68.76034 0.78555 . . 92 117 GLY N 60.94189 0.49006 . . 93 118 VAL N 53.28570 0.83504 . . 94 119 ALA N 47.38091 0.84676 . . 95 120 ILE N 47.96772 4.45023 . . 96 121 LYS N 49.73973 0.59340 . . 97 122 ALA N 40.99090 0.47224 . . 98 123 GLY N 47.50727 0.63341 . . 99 124 SER N 45.30612 0.79957 . . 100 125 LEU N 46.68854 0.71064 . . 101 127 ALA N 42.36818 0.83753 . . 102 128 VAL N 43.55990 0.63717 . . 103 129 LEU N 46.64323 0.75841 . . 104 130 ILE N 44.27817 0.82407 . . 105 131 LEU N 44.79055 1.02824 . . 106 132 ARG N 44.24093 1.05756 . . 107 133 GLN N 45.70694 1.39632 . . 108 134 THR N 42.51040 1.38632 . . 109 135 ASN N 45.87698 0.53171 . . 110 136 ASN N 44.69293 1.00768 . . 111 137 TYR N 40.46070 0.79467 . . 112 138 ASN N 42.51087 0.72221 . . 113 139 SER N 64.14738 5.48109 . . 114 140 ASP N 39.04478 0.42928 . . 115 141 ASP N 48.19636 0.88786 . . 116 143 GLN N 46.93924 1.24712 . . 117 144 PHE N 50.65064 1.48342 . . 118 145 VAL N 45.70110 0.70946 . . 119 146 TRP N 46.99880 1.23461 . . 120 148 ILE N 45.68971 0.73319 . . 121 149 TYR N 41.41984 0.90420 . . 122 151 ASN N 46.44676 0.66373 . . 123 152 ASN N 50.13685 0.64710 . . 124 153 ASP N 48.51969 0.80983 . . 125 154 VAL N 50.28296 1.03845 . . 126 156 VAL N 50.04007 1.52027 . . 127 158 THR N 67.82113 0.65736 . . stop_ save_