data_34379 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of sortase A from S. aureus in complex with 2-(aminomethyl)-3-hydroxy-4H-pyran-4-one based prodrug ; _BMRB_accession_number 34379 _BMRB_flat_file_name bmr34379.str _Entry_type original _Submission_date 2019-03-15 _Accession_date 2019-03-15 _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 Jaudzems K. . . 2 Leonchiks A. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 903 "13C chemical shifts" 663 "15N chemical shifts" 149 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-01-17 original BMRB . stop_ _Original_release_date 2019-10-22 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of sortase A from S. aureus in complex with 2-(aminomethyl)-3-hydroxy-4H-pyran-4-one based prodrug ; _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 Jaudzems K. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Sortase A (E.C.3.4.22.70)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_JPT stop_ _System_molecular_weight . _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 16825.062 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 148 _Mol_residue_sequence ; MQAKPQIPKDKSKVAGYIEI PDADIKEPVYPGPATPEQLN RGVSFAEENESLDDQNISIA GHTFIDRPNYQFTNLKAAKK GSMVYFKVGNETRKYKMTSI RDVKPTDVEVLDEQKGKDKQ LTLITCDDYNEKTGVWEKRK IFVATEVK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 ALA 4 LYS 5 PRO 6 GLN 7 ILE 8 PRO 9 LYS 10 ASP 11 LYS 12 SER 13 LYS 14 VAL 15 ALA 16 GLY 17 TYR 18 ILE 19 GLU 20 ILE 21 PRO 22 ASP 23 ALA 24 ASP 25 ILE 26 LYS 27 GLU 28 PRO 29 VAL 30 TYR 31 PRO 32 GLY 33 PRO 34 ALA 35 THR 36 PRO 37 GLU 38 GLN 39 LEU 40 ASN 41 ARG 42 GLY 43 VAL 44 SER 45 PHE 46 ALA 47 GLU 48 GLU 49 ASN 50 GLU 51 SER 52 LEU 53 ASP 54 ASP 55 GLN 56 ASN 57 ILE 58 SER 59 ILE 60 ALA 61 GLY 62 HIS 63 THR 64 PHE 65 ILE 66 ASP 67 ARG 68 PRO 69 ASN 70 TYR 71 GLN 72 PHE 73 THR 74 ASN 75 LEU 76 LYS 77 ALA 78 ALA 79 LYS 80 LYS 81 GLY 82 SER 83 MET 84 VAL 85 TYR 86 PHE 87 LYS 88 VAL 89 GLY 90 ASN 91 GLU 92 THR 93 ARG 94 LYS 95 TYR 96 LYS 97 MET 98 THR 99 SER 100 ILE 101 ARG 102 ASP 103 VAL 104 LYS 105 PRO 106 THR 107 ASP 108 VAL 109 GLU 110 VAL 111 LEU 112 ASP 113 GLU 114 GLN 115 LYS 116 GLY 117 LYS 118 ASP 119 LYS 120 GLN 121 LEU 122 THR 123 LEU 124 ILE 125 THR 126 CYS 127 ASP 128 ASP 129 TYR 130 ASN 131 GLU 132 LYS 133 THR 134 GLY 135 VAL 136 TRP 137 GLU 138 LYS 139 ARG 140 LYS 141 ILE 142 PHE 143 VAL 144 ALA 145 THR 146 GLU 147 VAL 148 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_JPT _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_JPT (6-(hydroxymethyl)-3-oxidanyl-2-(thiophen-3-ylmethyl)pyran-4-one)" _BMRB_code JPT _PDB_code JPT _Molecular_mass "240.276 (238.260)" _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C7 C7 C . 0 . ? C8 C8 C . 0 . ? C11 C11 C . 0 . ? S2 S2 S . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C6 C6 C . 0 . ? O3 O3 O . 0 . ? C5 C5 C . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C1 C1 C . 0 . ? O2 O2 O . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? O1 O1 O . 0 . ? H7 H7 H . 0 . ? H1 H1 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H62 H62 H . 0 . ? H61 H61 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H2 H2 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 O3 C6 ? ? SING C6 C3 ? ? SING C3 O1 ? ? DOUB C3 C2 ? ? SING O1 C4 ? ? SING C2 C1 ? ? DOUB C13 C12 ? ? SING C13 C8 ? ? SING C12 S2 ? ? SING C4 C7 ? ? DOUB C4 C5 ? ? SING C1 C5 ? ? DOUB C1 O2 ? ? SING C8 C7 ? ? DOUB C8 C11 ? ? SING C5 O4 ? ? SING S2 C11 ? ? SING C7 H7 ? ? SING C7 H1 ? ? SING C11 H11 ? ? SING C12 H12 ? ? SING C13 H13 ? ? SING C6 H62 ? ? SING C6 H61 ? ? SING O3 H3 ? ? SING O4 H4 ? ? SING C2 H2 ? ? 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 _Gene_mnemonic $entity_1 'Staphylococcus aureus subsp. aureus NCTC 8325' 93061 Bacteria . Staphylococcus aureus 'srtA, SAOUHSC_02834' 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' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.6 mM [U-13C; U-15N] Sortase A protein, 3.2 mM 3-hydroxy-6-(hydroxymethyl)-2-(thiophen-3-ylmethyl)-4H-pyran-4-one, 20 mM sodium acetate, 50 mM sodium chloride, 10 mM calcium chloride, 95% H2O/5% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.6 mM '[U-13C; U-15N]' 3-hydroxy-6-(hydroxymethyl)-2-(thiophen-3-ylmethyl)-4H-pyran-4-one 3.2 mM 'natural abundance' 'sodium acetate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'calcium chloride' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_5 _Saveframe_category software _Name VNMR _Version 2.1b loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_6 _Saveframe_category software _Name CARA _Version 1.9 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_7 _Saveframe_category software _Name UNIO _Version . loop_ _Vendor _Address _Electronic_address 'T. Herrmann, F. Fiorito, J. Volk' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_(F1)-15N,13C-filtered_1H-13C_NOESY_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (F1)-15N,13C-filtered 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_2D_(F1,F2)-13C,15N-filtered_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (F1,F2)-13C,15N-filtered NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_(F1,F2)-13C,15N-filtered_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (F1,F2)-13C,15N-filtered TOCSY' _Sample_label $sample_1 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 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' 0.1 0.02 M pH 6.0 0.1 pH pressure 1 . atm temperature 298 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 water C 13 protons ppm 4.77 internal indirect . . . 0.251449530 water H 1 protons ppm 4.77 internal direct . . . 1 water N 15 protons ppm 4.77 internal 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_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_4 stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_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 MET HE H 2.093 0.020 1 2 1 1 MET CE C 17.020 0.300 1 3 2 2 GLN HA H 4.360 0.020 1 4 2 2 GLN HB2 H 2.025 0.020 2 5 2 2 GLN HB3 H 2.085 0.020 2 6 2 2 GLN HG2 H 2.056 0.020 2 7 2 2 GLN HG3 H 2.367 0.020 2 8 2 2 GLN C C 175.240 0.300 1 9 2 2 GLN CA C 55.820 0.300 1 10 2 2 GLN CB C 29.858 0.300 1 11 2 2 GLN CG C 33.967 0.300 1 12 3 3 ALA H H 8.502 0.020 1 13 3 3 ALA HA H 4.298 0.020 1 14 3 3 ALA HB H 1.352 0.020 1 15 3 3 ALA C C 177.330 0.300 1 16 3 3 ALA CA C 52.420 0.300 1 17 3 3 ALA CB C 19.542 0.300 1 18 3 3 ALA N N 126.792 0.300 1 19 4 4 LYS H H 8.314 0.020 1 20 4 4 LYS HA H 4.545 0.020 1 21 4 4 LYS HB2 H 1.672 0.020 2 22 4 4 LYS HB3 H 1.830 0.020 2 23 4 4 LYS HG2 H 1.445 0.020 2 24 4 4 LYS HG3 H 1.483 0.020 2 25 4 4 LYS CA C 54.329 0.300 1 26 4 4 LYS CB C 32.557 0.300 1 27 4 4 LYS CG C 24.787 0.300 1 28 4 4 LYS CD C 29.410 0.300 1 29 4 4 LYS CE C 41.960 0.300 1 30 4 4 LYS N N 122.354 0.300 1 31 5 5 PRO HA H 4.428 0.020 1 32 5 5 PRO HB2 H 1.709 0.020 2 33 5 5 PRO HB3 H 2.113 0.020 2 34 5 5 PRO HG2 H 1.878 0.020 2 35 5 5 PRO HG3 H 1.953 0.020 2 36 5 5 PRO HD2 H 3.613 0.020 2 37 5 5 PRO HD3 H 3.813 0.020 2 38 5 5 PRO C C 175.750 0.300 1 39 5 5 PRO CA C 63.158 0.300 1 40 5 5 PRO CB C 32.234 0.300 1 41 5 5 PRO CG C 27.611 0.300 1 42 5 5 PRO CD C 50.749 0.300 1 43 6 6 GLN H H 8.279 0.020 1 44 6 6 GLN HA H 4.558 0.020 1 45 6 6 GLN HB2 H 2.021 0.020 2 46 6 6 GLN HB3 H 1.788 0.020 2 47 6 6 GLN HG2 H 2.285 0.020 2 48 6 6 GLN HG3 H 2.338 0.020 2 49 6 6 GLN HE21 H 6.895 0.020 1 50 6 6 GLN HE22 H 7.442 0.020 1 51 6 6 GLN C C 175.530 0.300 1 52 6 6 GLN CA C 54.210 0.300 1 53 6 6 GLN CB C 32.355 0.300 1 54 6 6 GLN CG C 33.522 0.300 1 55 6 6 GLN N N 118.403 0.300 1 56 6 6 GLN NE2 N 112.662 0.300 1 57 7 7 ILE H H 8.584 0.020 1 58 7 7 ILE HA H 4.235 0.020 1 59 7 7 ILE HB H 1.703 0.020 1 60 7 7 ILE HG12 H 0.645 0.020 2 61 7 7 ILE HG13 H 1.599 0.020 2 62 7 7 ILE HG2 H 1.059 0.020 1 63 7 7 ILE HD1 H 0.101 0.020 1 64 7 7 ILE CA C 60.266 0.300 1 65 7 7 ILE CB C 39.160 0.300 1 66 7 7 ILE CG1 C 29.073 0.300 1 67 7 7 ILE CG2 C 16.931 0.300 1 68 7 7 ILE CD1 C 12.297 0.300 1 69 7 7 ILE N N 125.054 0.300 1 70 8 8 PRO HA H 4.370 0.020 1 71 8 8 PRO HB2 H 2.119 0.020 2 72 8 8 PRO HB3 H 2.449 0.020 2 73 8 8 PRO HG2 H 2.115 0.020 2 74 8 8 PRO HG3 H 1.975 0.020 2 75 8 8 PRO HD2 H 4.173 0.020 2 76 8 8 PRO HD3 H 3.574 0.020 2 77 8 8 PRO C C 176.970 0.300 1 78 8 8 PRO CA C 63.499 0.300 1 79 8 8 PRO CB C 32.820 0.300 1 80 8 8 PRO CG C 27.340 0.300 1 81 8 8 PRO CD C 51.676 0.300 1 82 9 9 LYS H H 8.206 0.020 1 83 9 9 LYS HA H 4.256 0.020 1 84 9 9 LYS HB2 H 1.756 0.020 2 85 9 9 LYS HB3 H 1.883 0.020 2 86 9 9 LYS HG2 H 1.502 0.020 2 87 9 9 LYS HG3 H 1.565 0.020 2 88 9 9 LYS HD2 H 1.697 0.020 1 89 9 9 LYS HD3 H 1.697 0.020 1 90 9 9 LYS HE2 H 3.022 0.020 1 91 9 9 LYS HE3 H 3.022 0.020 1 92 9 9 LYS C C 177.250 0.300 1 93 9 9 LYS CA C 56.551 0.300 1 94 9 9 LYS CB C 32.727 0.300 1 95 9 9 LYS CG C 25.195 0.300 1 96 9 9 LYS CD C 28.796 0.300 1 97 9 9 LYS CE C 42.435 0.300 1 98 9 9 LYS N N 119.528 0.300 1 99 10 10 ASP H H 7.384 0.020 1 100 10 10 ASP HA H 4.581 0.020 1 101 10 10 ASP HB2 H 2.796 0.020 2 102 10 10 ASP HB3 H 2.615 0.020 2 103 10 10 ASP C C 176.650 0.300 1 104 10 10 ASP CA C 53.346 0.300 1 105 10 10 ASP CB C 41.479 0.300 1 106 10 10 ASP N N 118.802 0.300 1 107 11 11 LYS H H 8.475 0.020 1 108 11 11 LYS HA H 3.879 0.020 1 109 11 11 LYS HB2 H 1.760 0.020 2 110 11 11 LYS HB3 H 2.080 0.020 2 111 11 11 LYS HG2 H 1.493 0.020 2 112 11 11 LYS HG3 H 1.640 0.020 2 113 11 11 LYS HD2 H 1.587 0.020 2 114 11 11 LYS HD3 H 1.635 0.020 2 115 11 11 LYS HE2 H 3.129 0.020 1 116 11 11 LYS HE3 H 3.129 0.020 1 117 11 11 LYS C C 175.770 0.300 1 118 11 11 LYS CA C 58.283 0.300 1 119 11 11 LYS CB C 31.860 0.300 1 120 11 11 LYS CG C 25.886 0.300 1 121 11 11 LYS CD C 29.226 0.300 1 122 11 11 LYS CE C 42.642 0.300 1 123 11 11 LYS N N 124.236 0.300 1 124 12 12 SER H H 8.666 0.020 1 125 12 12 SER HA H 4.286 0.020 1 126 12 12 SER HB2 H 3.768 0.020 2 127 12 12 SER HB3 H 4.066 0.020 2 128 12 12 SER C C 174.080 0.300 1 129 12 12 SER CA C 58.645 0.300 1 130 12 12 SER CB C 64.989 0.300 1 131 12 12 SER N N 111.319 0.300 1 132 13 13 LYS H H 7.615 0.020 1 133 13 13 LYS HA H 4.496 0.020 1 134 13 13 LYS HB2 H 1.815 0.020 2 135 13 13 LYS HB3 H 1.711 0.020 2 136 13 13 LYS HG2 H 1.319 0.020 2 137 13 13 LYS HG3 H 1.459 0.020 2 138 13 13 LYS HD2 H 1.696 0.020 1 139 13 13 LYS HD3 H 1.696 0.020 1 140 13 13 LYS HE2 H 2.984 0.020 1 141 13 13 LYS HE3 H 2.984 0.020 1 142 13 13 LYS C C 174.050 0.300 1 143 13 13 LYS CA C 54.799 0.300 1 144 13 13 LYS CB C 33.967 0.300 1 145 13 13 LYS CG C 25.318 0.300 1 146 13 13 LYS CD C 29.090 0.300 1 147 13 13 LYS CE C 42.355 0.300 1 148 13 13 LYS N N 124.435 0.300 1 149 14 14 VAL H H 7.801 0.020 1 150 14 14 VAL HA H 2.869 0.020 1 151 14 14 VAL HB H 1.699 0.020 1 152 14 14 VAL HG1 H 0.662 0.020 2 153 14 14 VAL HG2 H 0.493 0.020 2 154 14 14 VAL C C 176.720 0.300 1 155 14 14 VAL CA C 64.105 0.300 1 156 14 14 VAL CB C 32.844 0.300 1 157 14 14 VAL CG1 C 23.273 0.300 1 158 14 14 VAL CG2 C 22.388 0.300 1 159 14 14 VAL N N 119.731 0.300 1 160 15 15 ALA H H 9.298 0.020 1 161 15 15 ALA HA H 4.389 0.020 1 162 15 15 ALA HB H 1.444 0.020 1 163 15 15 ALA C C 176.960 0.300 1 164 15 15 ALA CA C 52.473 0.300 1 165 15 15 ALA CB C 22.118 0.300 1 166 15 15 ALA N N 128.296 0.300 1 167 16 16 GLY H H 7.406 0.020 1 168 16 16 GLY HA2 H 4.009 0.020 2 169 16 16 GLY HA3 H 4.146 0.020 2 170 16 16 GLY C C 170.170 0.300 1 171 16 16 GLY CA C 45.668 0.300 1 172 16 16 GLY N N 104.439 0.300 1 173 17 17 TYR H H 8.911 0.020 1 174 17 17 TYR HA H 5.262 0.020 1 175 17 17 TYR HB2 H 2.693 0.020 2 176 17 17 TYR HB3 H 2.813 0.020 2 177 17 17 TYR HD1 H 6.847 0.020 1 178 17 17 TYR HD2 H 6.847 0.020 1 179 17 17 TYR HE1 H 6.701 0.020 1 180 17 17 TYR HE2 H 6.701 0.020 1 181 17 17 TYR C C 174.370 0.300 1 182 17 17 TYR CA C 57.535 0.300 1 183 17 17 TYR CB C 43.085 0.300 1 184 17 17 TYR CD1 C 133.297 0.300 1 185 17 17 TYR CD2 C 133.296 0.300 1 186 17 17 TYR CE1 C 118.120 0.300 1 187 17 17 TYR CE2 C 118.120 0.300 1 188 17 17 TYR N N 117.664 0.300 1 189 18 18 ILE H H 9.481 0.020 1 190 18 18 ILE HA H 5.593 0.020 1 191 18 18 ILE HB H 1.391 0.020 1 192 18 18 ILE HG12 H 0.896 0.020 2 193 18 18 ILE HG13 H 1.428 0.020 2 194 18 18 ILE HG2 H 0.860 0.020 1 195 18 18 ILE HD1 H 0.540 0.020 1 196 18 18 ILE C C 172.860 0.300 1 197 18 18 ILE CA C 57.660 0.300 1 198 18 18 ILE CB C 42.941 0.300 1 199 18 18 ILE CG1 C 29.619 0.300 1 200 18 18 ILE CG2 C 16.928 0.300 1 201 18 18 ILE CD1 C 15.349 0.300 1 202 18 18 ILE N N 123.261 0.300 1 203 19 19 GLU H H 9.313 0.020 1 204 19 19 GLU HA H 5.463 0.020 1 205 19 19 GLU HB2 H 2.136 0.020 2 206 19 19 GLU HB3 H 2.112 0.020 2 207 19 19 GLU HG2 H 2.115 0.020 2 208 19 19 GLU HG3 H 2.320 0.020 2 209 19 19 GLU C C 175.910 0.300 1 210 19 19 GLU CA C 54.468 0.300 1 211 19 19 GLU CB C 34.088 0.300 1 212 19 19 GLU CG C 36.568 0.300 1 213 19 19 GLU N N 126.314 0.300 1 214 20 20 ILE H H 8.809 0.020 1 215 20 20 ILE HA H 4.969 0.020 1 216 20 20 ILE HB H 1.868 0.020 1 217 20 20 ILE HG12 H 0.962 0.020 2 218 20 20 ILE HG13 H 1.426 0.020 2 219 20 20 ILE HG2 H 0.719 0.020 1 220 20 20 ILE HD1 H 0.415 0.020 1 221 20 20 ILE CA C 58.565 0.300 1 222 20 20 ILE CB C 39.818 0.300 1 223 20 20 ILE CG1 C 28.137 0.300 1 224 20 20 ILE CG2 C 18.385 0.300 1 225 20 20 ILE CD1 C 15.317 0.300 1 226 20 20 ILE N N 121.557 0.300 1 227 21 21 PRO HA H 4.578 0.020 1 228 21 21 PRO HB2 H 2.185 0.020 2 229 21 21 PRO HB3 H 2.501 0.020 2 230 21 21 PRO HG2 H 2.201 0.020 2 231 21 21 PRO HG3 H 2.320 0.020 2 232 21 21 PRO HD2 H 3.589 0.020 2 233 21 21 PRO HD3 H 4.210 0.020 2 234 21 21 PRO C C 180.260 0.300 1 235 21 21 PRO CA C 66.193 0.300 1 236 21 21 PRO CB C 32.248 0.300 1 237 21 21 PRO CG C 27.618 0.300 1 238 21 21 PRO CD C 50.776 0.300 1 239 22 22 ASP H H 9.836 0.020 1 240 22 22 ASP HA H 4.418 0.020 1 241 22 22 ASP HB2 H 2.420 0.020 2 242 22 22 ASP HB3 H 2.731 0.020 2 243 22 22 ASP C C 175.920 0.300 1 244 22 22 ASP CA C 56.965 0.300 1 245 22 22 ASP CB C 40.269 0.300 1 246 22 22 ASP N N 118.245 0.300 1 247 23 23 ALA H H 7.486 0.020 1 248 23 23 ALA HA H 4.503 0.020 1 249 23 23 ALA HB H 1.129 0.020 1 250 23 23 ALA C C 175.850 0.300 1 251 23 23 ALA CA C 50.179 0.300 1 252 23 23 ALA CB C 22.036 0.300 1 253 23 23 ALA N N 117.376 0.300 1 254 24 24 ASP H H 8.112 0.020 1 255 24 24 ASP HA H 4.310 0.020 1 256 24 24 ASP HB2 H 3.062 0.020 2 257 24 24 ASP HB3 H 2.531 0.020 2 258 24 24 ASP C C 174.610 0.300 1 259 24 24 ASP CA C 55.714 0.300 1 260 24 24 ASP CB C 40.048 0.300 1 261 24 24 ASP N N 119.455 0.300 1 262 25 25 ILE H H 7.067 0.020 1 263 25 25 ILE HA H 4.412 0.020 1 264 25 25 ILE HB H 1.420 0.020 1 265 25 25 ILE HG12 H 1.280 0.020 2 266 25 25 ILE HG13 H 1.704 0.020 2 267 25 25 ILE HG2 H 0.904 0.020 1 268 25 25 ILE HD1 H 0.652 0.020 1 269 25 25 ILE C C 176.540 0.300 1 270 25 25 ILE CA C 61.020 0.300 1 271 25 25 ILE CB C 40.910 0.300 1 272 25 25 ILE CG1 C 28.198 0.300 1 273 25 25 ILE CG2 C 16.515 0.300 1 274 25 25 ILE CD1 C 15.429 0.300 1 275 25 25 ILE N N 116.349 0.300 1 276 26 26 LYS H H 9.454 0.020 1 277 26 26 LYS HA H 5.057 0.020 1 278 26 26 LYS HB2 H 1.877 0.020 2 279 26 26 LYS HB3 H 1.756 0.020 2 280 26 26 LYS HG2 H 1.285 0.020 1 281 26 26 LYS HG3 H 1.285 0.020 1 282 26 26 LYS HD2 H 1.599 0.020 1 283 26 26 LYS HD3 H 1.599 0.020 1 284 26 26 LYS HE2 H 2.829 0.020 1 285 26 26 LYS HE3 H 2.829 0.020 1 286 26 26 LYS C C 175.010 0.300 1 287 26 26 LYS CA C 57.115 0.300 1 288 26 26 LYS CB C 33.877 0.300 1 289 26 26 LYS CG C 25.445 0.300 1 290 26 26 LYS CD C 29.953 0.300 1 291 26 26 LYS CE C 42.179 0.300 1 292 26 26 LYS N N 133.919 0.300 1 293 27 27 GLU H H 8.921 0.020 1 294 27 27 GLU HA H 5.228 0.020 1 295 27 27 GLU HB2 H 1.384 0.020 2 296 27 27 GLU HB3 H 2.079 0.020 2 297 27 27 GLU HG2 H 1.913 0.020 2 298 27 27 GLU HG3 H 2.280 0.020 2 299 27 27 GLU CA C 52.513 0.300 1 300 27 27 GLU CB C 34.471 0.300 1 301 27 27 GLU CG C 35.852 0.300 1 302 27 27 GLU N N 123.596 0.300 1 303 28 28 PRO HA H 4.280 0.020 1 304 28 28 PRO HB2 H 1.506 0.020 2 305 28 28 PRO HB3 H 1.942 0.020 2 306 28 28 PRO HG2 H 2.220 0.020 2 307 28 28 PRO HG3 H 2.364 0.020 2 308 28 28 PRO HD2 H 3.888 0.020 2 309 28 28 PRO HD3 H 4.142 0.020 2 310 28 28 PRO C C 174.590 0.300 1 311 28 28 PRO CA C 61.799 0.300 1 312 28 28 PRO CB C 32.854 0.300 1 313 28 28 PRO CG C 27.198 0.300 1 314 28 28 PRO CD C 50.991 0.300 1 315 29 29 VAL H H 8.248 0.020 1 316 29 29 VAL HA H 4.226 0.020 1 317 29 29 VAL HB H 1.149 0.020 1 318 29 29 VAL HG1 H 0.519 0.020 2 319 29 29 VAL HG2 H -0.083 0.020 2 320 29 29 VAL C C 174.930 0.300 1 321 29 29 VAL CA C 60.217 0.300 1 322 29 29 VAL CB C 33.695 0.300 1 323 29 29 VAL CG1 C 21.390 0.300 1 324 29 29 VAL CG2 C 21.381 0.300 1 325 29 29 VAL N N 120.342 0.300 1 326 30 30 TYR H H 9.308 0.020 1 327 30 30 TYR HA H 4.627 0.020 1 328 30 30 TYR HB2 H 2.786 0.020 2 329 30 30 TYR HB3 H 2.898 0.020 2 330 30 30 TYR HD1 H 6.898 0.020 1 331 30 30 TYR HD2 H 6.898 0.020 1 332 30 30 TYR HE1 H 6.564 0.020 1 333 30 30 TYR HE2 H 6.564 0.020 1 334 30 30 TYR CA C 57.775 0.300 1 335 30 30 TYR CB C 38.721 0.300 1 336 30 30 TYR CD1 C 133.351 0.300 1 337 30 30 TYR CD2 C 133.350 0.300 1 338 30 30 TYR CE1 C 117.888 0.300 1 339 30 30 TYR CE2 C 117.888 0.300 1 340 30 30 TYR N N 127.534 0.300 1 341 31 31 PRO HA H 4.495 0.020 1 342 31 31 PRO HB2 H 1.782 0.020 2 343 31 31 PRO HB3 H 2.629 0.020 2 344 31 31 PRO HG2 H 2.531 0.020 2 345 31 31 PRO HG3 H 1.806 0.020 2 346 31 31 PRO HD2 H 3.713 0.020 2 347 31 31 PRO HD3 H 4.545 0.020 2 348 31 31 PRO C C 174.470 0.300 1 349 31 31 PRO CA C 64.098 0.300 1 350 31 31 PRO CB C 33.788 0.300 1 351 31 31 PRO CG C 30.214 0.300 1 352 31 31 PRO CD C 51.892 0.300 1 353 32 32 GLY H H 8.741 0.020 1 354 32 32 GLY HA2 H 3.389 0.020 2 355 32 32 GLY HA3 H 4.247 0.020 2 356 32 32 GLY C C 172.720 0.300 1 357 32 32 GLY CA C 44.801 0.300 1 358 32 32 GLY N N 107.034 0.300 1 359 33 33 PRO HA H 4.016 0.020 1 360 33 33 PRO HB2 H 2.145 0.020 2 361 33 33 PRO HB3 H 2.439 0.020 2 362 33 33 PRO HG2 H 1.912 0.020 2 363 33 33 PRO HG3 H 2.022 0.020 2 364 33 33 PRO HD2 H 3.450 0.020 2 365 33 33 PRO HD3 H 3.606 0.020 2 366 33 33 PRO C C 176.030 0.300 1 367 33 33 PRO CA C 61.738 0.300 1 368 33 33 PRO CB C 35.152 0.300 1 369 33 33 PRO CG C 24.168 0.300 1 370 33 33 PRO CD C 50.180 0.300 1 371 34 34 ALA H H 7.303 0.020 1 372 34 34 ALA HA H 4.267 0.020 1 373 34 34 ALA HB H 1.089 0.020 1 374 34 34 ALA C C 176.520 0.300 1 375 34 34 ALA CA C 51.557 0.300 1 376 34 34 ALA CB C 17.798 0.300 1 377 34 34 ALA N N 123.284 0.300 1 378 35 35 THR H H 7.884 0.020 1 379 35 35 THR HA H 4.473 0.020 1 380 35 35 THR HB H 4.564 0.020 1 381 35 35 THR HG2 H 1.219 0.020 1 382 35 35 THR CA C 59.524 0.300 1 383 35 35 THR CB C 68.817 0.300 1 384 35 35 THR CG2 C 22.792 0.300 1 385 35 35 THR N N 113.991 0.300 1 386 36 36 PRO HA H 4.009 0.020 1 387 36 36 PRO HB2 H 1.911 0.020 2 388 36 36 PRO HB3 H 2.413 0.020 2 389 36 36 PRO HG2 H 2.238 0.020 2 390 36 36 PRO HG3 H 1.893 0.020 2 391 36 36 PRO HD2 H 3.885 0.020 2 392 36 36 PRO HD3 H 3.970 0.020 2 393 36 36 PRO C C 178.690 0.300 1 394 36 36 PRO CA C 66.159 0.300 1 395 36 36 PRO CB C 31.863 0.300 1 396 36 36 PRO CG C 28.558 0.300 1 397 36 36 PRO CD C 50.865 0.300 1 398 37 37 GLU H H 8.293 0.020 1 399 37 37 GLU HA H 3.961 0.020 1 400 37 37 GLU HB2 H 1.867 0.020 2 401 37 37 GLU HB3 H 1.998 0.020 2 402 37 37 GLU HG2 H 2.203 0.020 2 403 37 37 GLU HG3 H 2.294 0.020 2 404 37 37 GLU C C 178.900 0.300 1 405 37 37 GLU CA C 59.903 0.300 1 406 37 37 GLU CB C 29.454 0.300 1 407 37 37 GLU CG C 37.037 0.300 1 408 37 37 GLU N N 114.736 0.300 1 409 38 38 GLN H H 7.603 0.020 1 410 38 38 GLN HA H 4.297 0.020 1 411 38 38 GLN HB2 H 2.117 0.020 2 412 38 38 GLN HB3 H 2.201 0.020 2 413 38 38 GLN HG2 H 2.361 0.020 2 414 38 38 GLN HG3 H 2.876 0.020 2 415 38 38 GLN HE21 H 7.657 0.020 1 416 38 38 GLN HE22 H 8.247 0.020 1 417 38 38 GLN C C 178.920 0.300 1 418 38 38 GLN CA C 57.939 0.300 1 419 38 38 GLN CB C 29.338 0.300 1 420 38 38 GLN CG C 33.087 0.300 1 421 38 38 GLN N N 121.870 0.300 1 422 38 38 GLN NE2 N 113.127 0.300 1 423 39 39 LEU H H 8.304 0.020 1 424 39 39 LEU HA H 4.550 0.020 1 425 39 39 LEU HB2 H 0.667 0.020 2 426 39 39 LEU HB3 H 1.288 0.020 2 427 39 39 LEU HG H 1.087 0.020 1 428 39 39 LEU HD1 H 0.004 0.020 2 429 39 39 LEU HD2 H 0.443 0.020 2 430 39 39 LEU C C 178.720 0.300 1 431 39 39 LEU CA C 56.001 0.300 1 432 39 39 LEU CB C 41.204 0.300 1 433 39 39 LEU CG C 27.240 0.300 1 434 39 39 LEU CD1 C 26.185 0.300 1 435 39 39 LEU CD2 C 23.159 0.300 1 436 39 39 LEU N N 118.230 0.300 1 437 40 40 ASN H H 7.478 0.020 1 438 40 40 ASN HA H 4.559 0.020 1 439 40 40 ASN HB2 H 2.868 0.020 2 440 40 40 ASN HB3 H 2.752 0.020 2 441 40 40 ASN HD21 H 7.620 0.020 1 442 40 40 ASN HD22 H 6.885 0.020 1 443 40 40 ASN C C 177.680 0.300 1 444 40 40 ASN CA C 55.080 0.300 1 445 40 40 ASN CB C 38.605 0.300 1 446 40 40 ASN N N 115.721 0.300 1 447 40 40 ASN ND2 N 112.548 0.300 1 448 41 41 ARG H H 7.672 0.020 1 449 41 41 ARG HA H 3.916 0.020 1 450 41 41 ARG HB2 H 0.927 0.020 2 451 41 41 ARG HB3 H 1.411 0.020 2 452 41 41 ARG HG2 H 0.854 0.020 2 453 41 41 ARG HG3 H 1.329 0.020 2 454 41 41 ARG HD2 H 2.560 0.020 2 455 41 41 ARG HD3 H 2.745 0.020 2 456 41 41 ARG C C 176.820 0.300 1 457 41 41 ARG CA C 58.226 0.300 1 458 41 41 ARG CB C 29.320 0.300 1 459 41 41 ARG CG C 27.311 0.300 1 460 41 41 ARG CD C 44.104 0.300 1 461 41 41 ARG N N 121.071 0.300 1 462 42 42 GLY H H 7.786 0.020 1 463 42 42 GLY HA2 H 4.073 0.020 2 464 42 42 GLY HA3 H 3.833 0.020 2 465 42 42 GLY C C 171.230 0.300 1 466 42 42 GLY CA C 46.200 0.300 1 467 42 42 GLY N N 106.134 0.300 1 468 43 43 VAL H H 8.375 0.020 1 469 43 43 VAL HA H 3.653 0.020 1 470 43 43 VAL HB H 1.856 0.020 1 471 43 43 VAL HG1 H 0.139 0.020 2 472 43 43 VAL HG2 H 0.316 0.020 2 473 43 43 VAL C C 175.310 0.300 1 474 43 43 VAL CA C 63.627 0.300 1 475 43 43 VAL CB C 30.274 0.300 1 476 43 43 VAL CG1 C 22.468 0.300 1 477 43 43 VAL CG2 C 21.283 0.300 1 478 43 43 VAL N N 117.532 0.300 1 479 44 44 SER H H 8.001 0.020 1 480 44 44 SER HA H 5.469 0.020 1 481 44 44 SER HB2 H 3.115 0.020 2 482 44 44 SER HB3 H 3.555 0.020 2 483 44 44 SER C C 173.830 0.300 1 484 44 44 SER CA C 57.723 0.300 1 485 44 44 SER CB C 68.628 0.300 1 486 44 44 SER N N 117.656 0.300 1 487 45 45 PHE H H 7.762 0.020 1 488 45 45 PHE HA H 4.869 0.020 1 489 45 45 PHE HB2 H 2.850 0.020 2 490 45 45 PHE HB3 H 3.324 0.020 2 491 45 45 PHE HD1 H 7.372 0.020 1 492 45 45 PHE HD2 H 7.372 0.020 1 493 45 45 PHE HE1 H 6.860 0.020 1 494 45 45 PHE HE2 H 6.860 0.020 1 495 45 45 PHE HZ H 6.918 0.020 1 496 45 45 PHE C C 175.380 0.300 1 497 45 45 PHE CA C 59.397 0.300 1 498 45 45 PHE CB C 38.315 0.300 1 499 45 45 PHE CD1 C 133.018 0.300 1 500 45 45 PHE CD2 C 133.018 0.300 1 501 45 45 PHE CE1 C 130.502 0.300 1 502 45 45 PHE CE2 C 130.502 0.300 1 503 45 45 PHE CZ C 127.768 0.300 1 504 45 45 PHE N N 120.334 0.300 1 505 46 46 ALA H H 7.879 0.020 1 506 46 46 ALA HA H 3.963 0.020 1 507 46 46 ALA HB H 1.366 0.020 1 508 46 46 ALA C C 179.960 0.300 1 509 46 46 ALA CA C 55.685 0.300 1 510 46 46 ALA CB C 18.953 0.300 1 511 46 46 ALA N N 120.946 0.300 1 512 47 47 GLU H H 9.079 0.020 1 513 47 47 GLU HA H 4.659 0.020 1 514 47 47 GLU HB2 H 1.863 0.020 2 515 47 47 GLU HB3 H 2.306 0.020 2 516 47 47 GLU HG2 H 2.129 0.020 2 517 47 47 GLU HG3 H 2.066 0.020 2 518 47 47 GLU C C 176.610 0.300 1 519 47 47 GLU CA C 54.672 0.300 1 520 47 47 GLU CB C 33.968 0.300 1 521 47 47 GLU CG C 37.720 0.300 1 522 47 47 GLU N N 115.288 0.300 1 523 48 48 GLU H H 9.218 0.020 1 524 48 48 GLU HA H 3.582 0.020 1 525 48 48 GLU HB2 H 1.950 0.020 2 526 48 48 GLU HB3 H 1.902 0.020 2 527 48 48 GLU HG2 H 2.148 0.020 2 528 48 48 GLU HG3 H 2.278 0.020 2 529 48 48 GLU C C 176.260 0.300 1 530 48 48 GLU CA C 58.829 0.300 1 531 48 48 GLU CB C 30.518 0.300 1 532 48 48 GLU CG C 36.050 0.300 1 533 48 48 GLU N N 122.995 0.300 1 534 49 49 ASN H H 8.280 0.020 1 535 49 49 ASN HA H 4.780 0.020 1 536 49 49 ASN HB2 H 2.795 0.020 1 537 49 49 ASN HB3 H 2.795 0.020 1 538 49 49 ASN HD21 H 6.865 0.020 1 539 49 49 ASN HD22 H 7.528 0.020 1 540 49 49 ASN C C 174.530 0.300 1 541 49 49 ASN CA C 52.428 0.300 1 542 49 49 ASN CB C 37.280 0.300 1 543 49 49 ASN N N 114.159 0.300 1 544 49 49 ASN ND2 N 112.420 0.300 1 545 50 50 GLU H H 6.562 0.020 1 546 50 50 GLU HA H 4.234 0.020 1 547 50 50 GLU HB2 H 2.278 0.020 2 548 50 50 GLU HB3 H 1.408 0.020 2 549 50 50 GLU HG2 H 2.110 0.020 2 550 50 50 GLU HG3 H 1.613 0.020 2 551 50 50 GLU C C 173.650 0.300 1 552 50 50 GLU CA C 55.681 0.300 1 553 50 50 GLU CB C 29.572 0.300 1 554 50 50 GLU CG C 36.452 0.300 1 555 50 50 GLU N N 120.316 0.300 1 556 51 51 SER H H 9.655 0.020 1 557 51 51 SER HA H 4.720 0.020 1 558 51 51 SER HB2 H 3.610 0.020 2 559 51 51 SER HB3 H 3.763 0.020 2 560 51 51 SER C C 174.920 0.300 1 561 51 51 SER CA C 55.905 0.300 1 562 51 51 SER CB C 65.790 0.300 1 563 51 51 SER N N 120.340 0.300 1 564 52 52 LEU H H 8.763 0.020 1 565 52 52 LEU HA H 4.294 0.020 1 566 52 52 LEU HB2 H 1.509 0.020 2 567 52 52 LEU HB3 H 1.830 0.020 2 568 52 52 LEU HG H 1.663 0.020 1 569 52 52 LEU HD1 H 0.819 0.020 2 570 52 52 LEU HD2 H 0.697 0.020 2 571 52 52 LEU C C 177.180 0.300 1 572 52 52 LEU CA C 56.032 0.300 1 573 52 52 LEU CB C 40.204 0.300 1 574 52 52 LEU CG C 27.085 0.300 1 575 52 52 LEU CD1 C 22.890 0.300 1 576 52 52 LEU CD2 C 25.898 0.300 1 577 52 52 LEU N N 123.428 0.300 1 578 53 53 ASP H H 8.256 0.020 1 579 53 53 ASP HA H 4.856 0.020 1 580 53 53 ASP HB2 H 2.849 0.020 2 581 53 53 ASP HB3 H 2.436 0.020 2 582 53 53 ASP C C 176.010 0.300 1 583 53 53 ASP CA C 54.399 0.300 1 584 53 53 ASP CB C 42.197 0.300 1 585 53 53 ASP N N 118.999 0.300 1 586 54 54 ASP H H 7.318 0.020 1 587 54 54 ASP HA H 4.365 0.020 1 588 54 54 ASP HB2 H 2.846 0.020 2 589 54 54 ASP HB3 H 3.013 0.020 2 590 54 54 ASP C C 176.670 0.300 1 591 54 54 ASP CA C 55.473 0.300 1 592 54 54 ASP CB C 40.602 0.300 1 593 54 54 ASP N N 122.815 0.300 1 594 55 55 GLN HA H 3.968 0.020 1 595 55 55 GLN HB2 H 2.246 0.020 2 596 55 55 GLN HB3 H 1.930 0.020 2 597 55 55 GLN HG2 H 2.582 0.020 2 598 55 55 GLN HG3 H 2.140 0.020 2 599 55 55 GLN HE21 H 6.082 0.020 1 600 55 55 GLN HE22 H 7.412 0.020 1 601 55 55 GLN C C 175.280 0.300 1 602 55 55 GLN CA C 59.771 0.300 1 603 55 55 GLN CB C 26.515 0.300 1 604 55 55 GLN CG C 34.279 0.300 1 605 55 55 GLN N N 115.127 0.300 1 606 55 55 GLN NE2 N 110.091 0.300 1 607 56 56 ASN H H 9.256 0.020 1 608 56 56 ASN HA H 5.051 0.020 1 609 56 56 ASN HB2 H 2.831 0.020 2 610 56 56 ASN HB3 H 2.882 0.020 2 611 56 56 ASN HD21 H 6.318 0.020 1 612 56 56 ASN HD22 H 6.900 0.020 1 613 56 56 ASN C C 175.060 0.300 1 614 56 56 ASN CA C 51.042 0.300 1 615 56 56 ASN CB C 38.390 0.300 1 616 56 56 ASN N N 115.073 0.300 1 617 56 56 ASN ND2 N 107.614 0.300 1 618 57 57 ILE H H 8.155 0.020 1 619 57 57 ILE HA H 4.266 0.020 1 620 57 57 ILE HB H 1.698 0.020 1 621 57 57 ILE HG12 H 1.099 0.020 2 622 57 57 ILE HG13 H 1.602 0.020 2 623 57 57 ILE HG2 H 0.682 0.020 1 624 57 57 ILE HD1 H 0.946 0.020 1 625 57 57 ILE C C 174.360 0.300 1 626 57 57 ILE CA C 61.173 0.300 1 627 57 57 ILE CB C 38.984 0.300 1 628 57 57 ILE CG1 C 27.643 0.300 1 629 57 57 ILE CG2 C 17.817 0.300 1 630 57 57 ILE CD1 C 14.998 0.300 1 631 57 57 ILE N N 133.049 0.300 1 632 58 58 SER H H 8.413 0.020 1 633 58 58 SER HA H 5.830 0.020 1 634 58 58 SER HB2 H 4.049 0.020 2 635 58 58 SER HB3 H 3.426 0.020 2 636 58 58 SER C C 174.820 0.300 1 637 58 58 SER CA C 57.750 0.300 1 638 58 58 SER CB C 64.332 0.300 1 639 58 58 SER N N 123.741 0.300 1 640 59 59 ILE H H 9.390 0.020 1 641 59 59 ILE HA H 4.287 0.020 1 642 59 59 ILE HB H 1.433 0.020 1 643 59 59 ILE HG12 H 0.480 0.020 2 644 59 59 ILE HG13 H 1.356 0.020 2 645 59 59 ILE HG2 H 0.469 0.020 1 646 59 59 ILE HD1 H 0.187 0.020 1 647 59 59 ILE C C 172.420 0.300 1 648 59 59 ILE CA C 61.458 0.300 1 649 59 59 ILE CB C 42.366 0.300 1 650 59 59 ILE CG1 C 27.927 0.300 1 651 59 59 ILE CG2 C 18.850 0.300 1 652 59 59 ILE CD1 C 14.335 0.300 1 653 59 59 ILE N N 127.271 0.300 1 654 60 60 ALA H H 9.305 0.020 1 655 60 60 ALA HA H 5.696 0.020 1 656 60 60 ALA HB H 1.154 0.020 1 657 60 60 ALA C C 174.470 0.300 1 658 60 60 ALA CA C 49.887 0.300 1 659 60 60 ALA CB C 23.863 0.300 1 660 60 60 ALA N N 130.013 0.300 1 661 61 61 GLY H H 7.898 0.020 1 662 61 61 GLY HA2 H 2.569 0.020 2 663 61 61 GLY HA3 H 4.006 0.020 2 664 61 61 GLY C C 171.770 0.300 1 665 61 61 GLY CA C 44.591 0.300 1 666 61 61 GLY N N 102.329 0.300 1 667 62 62 HIS H H 9.134 0.020 1 668 62 62 HIS HA H 4.417 0.020 1 669 62 62 HIS HB2 H 2.235 0.020 2 670 62 62 HIS HB3 H 2.444 0.020 2 671 62 62 HIS HD2 H 7.114 0.020 1 672 62 62 HIS C C 175.030 0.300 1 673 62 62 HIS CA C 56.466 0.300 1 674 62 62 HIS CD2 C 122.155 0.300 1 675 62 62 HIS N N 120.919 0.300 1 676 63 63 THR H H 8.163 0.020 1 677 63 63 THR HA H 4.708 0.020 1 678 63 63 THR HG2 H 1.288 0.020 1 679 63 63 THR C C 172.790 0.300 1 680 63 63 THR CA C 61.551 0.300 1 681 63 63 THR CB C 68.423 0.300 1 682 63 63 THR CG2 C 21.982 0.300 1 683 64 64 PHE H H 8.889 0.020 1 684 64 64 PHE HA H 5.226 0.020 1 685 64 64 PHE HB2 H 2.957 0.020 2 686 64 64 PHE HB3 H 3.222 0.020 2 687 64 64 PHE HD1 H 7.129 0.020 1 688 64 64 PHE HD2 H 7.129 0.020 1 689 64 64 PHE HE1 H 6.980 0.020 1 690 64 64 PHE HE2 H 6.980 0.020 1 691 64 64 PHE HZ H 6.745 0.020 1 692 64 64 PHE C C 175.960 0.300 1 693 64 64 PHE CA C 54.791 0.300 1 694 64 64 PHE CB C 41.862 0.300 1 695 64 64 PHE CD1 C 131.303 0.300 1 696 64 64 PHE CD2 C 131.303 0.300 1 697 64 64 PHE CE1 C 131.670 0.300 1 698 64 64 PHE CE2 C 131.670 0.300 1 699 64 64 PHE CZ C 128.912 0.300 1 700 64 64 PHE N N 126.658 0.300 1 701 65 65 ILE H H 8.739 0.020 1 702 65 65 ILE HA H 3.976 0.020 1 703 65 65 ILE HB H 1.881 0.020 1 704 65 65 ILE HG12 H 1.457 0.020 2 705 65 65 ILE HG13 H 1.276 0.020 2 706 65 65 ILE HG2 H 0.946 0.020 1 707 65 65 ILE HD1 H 0.828 0.020 1 708 65 65 ILE C C 176.130 0.300 1 709 65 65 ILE CA C 63.468 0.300 1 710 65 65 ILE CB C 38.616 0.300 1 711 65 65 ILE CG1 C 27.923 0.300 1 712 65 65 ILE CG2 C 17.821 0.300 1 713 65 65 ILE CD1 C 13.543 0.300 1 714 65 65 ILE N N 121.248 0.300 1 715 66 66 ASP H H 8.493 0.020 1 716 66 66 ASP HA H 4.596 0.020 1 717 66 66 ASP HB2 H 2.649 0.020 2 718 66 66 ASP HB3 H 2.741 0.020 2 719 66 66 ASP C C 175.730 0.300 1 720 66 66 ASP CA C 54.174 0.300 1 721 66 66 ASP CB C 40.589 0.300 1 722 66 66 ASP N N 117.119 0.300 1 723 67 67 ARG H H 7.739 0.020 1 724 67 67 ARG HA H 4.846 0.020 1 725 67 67 ARG HB2 H 1.767 0.020 2 726 67 67 ARG HB3 H 1.840 0.020 2 727 67 67 ARG HG2 H 1.470 0.020 1 728 67 67 ARG HG3 H 1.470 0.020 1 729 67 67 ARG HD2 H 2.638 0.020 1 730 67 67 ARG HD3 H 2.638 0.020 1 731 67 67 ARG C C 172.710 0.300 1 732 67 67 ARG CA C 53.630 0.300 1 733 67 67 ARG CB C 32.417 0.300 1 734 67 67 ARG CG C 25.900 0.300 1 735 67 67 ARG CD C 44.109 0.300 1 736 67 67 ARG N N 119.713 0.300 1 737 68 68 PRO HA H 4.322 0.020 1 738 68 68 PRO HB2 H 1.870 0.020 2 739 68 68 PRO HB3 H 2.326 0.020 2 740 68 68 PRO HG2 H 1.980 0.020 1 741 68 68 PRO HG3 H 1.980 0.020 1 742 68 68 PRO HD2 H 3.500 0.020 2 743 68 68 PRO HD3 H 3.681 0.020 2 744 68 68 PRO C C 176.880 0.300 1 745 68 68 PRO CA C 64.619 0.300 1 746 68 68 PRO CB C 32.588 0.300 1 747 68 68 PRO CG C 27.325 0.300 1 748 68 68 PRO CD C 50.450 0.300 1 749 69 69 ASN H H 8.441 0.020 1 750 69 69 ASN HA H 4.866 0.020 1 751 69 69 ASN HB2 H 2.769 0.020 2 752 69 69 ASN HB3 H 3.121 0.020 2 753 69 69 ASN HD21 H 7.006 0.020 1 754 69 69 ASN HD22 H 7.742 0.020 1 755 69 69 ASN C C 174.510 0.300 1 756 69 69 ASN CA C 53.255 0.300 1 757 69 69 ASN CB C 38.884 0.300 1 758 69 69 ASN N N 113.431 0.300 1 759 69 69 ASN ND2 N 112.357 0.300 1 760 70 70 TYR H H 7.860 0.020 1 761 70 70 TYR HA H 4.647 0.020 1 762 70 70 TYR HB2 H 2.966 0.020 1 763 70 70 TYR HB3 H 2.966 0.020 1 764 70 70 TYR HD1 H 6.840 0.020 1 765 70 70 TYR HD2 H 6.840 0.020 1 766 70 70 TYR HE1 H 6.562 0.020 1 767 70 70 TYR HE2 H 6.562 0.020 1 768 70 70 TYR C C 175.380 0.300 1 769 70 70 TYR CA C 57.534 0.300 1 770 70 70 TYR CB C 40.760 0.300 1 771 70 70 TYR CD1 C 133.353 0.300 1 772 70 70 TYR CD2 C 133.352 0.300 1 773 70 70 TYR CE1 C 118.720 0.300 1 774 70 70 TYR CE2 C 118.720 0.300 1 775 70 70 TYR N N 120.698 0.300 1 776 71 71 GLN H H 9.255 0.020 1 777 71 71 GLN HA H 2.994 0.020 1 778 71 71 GLN HB3 H 1.711 0.020 1 779 71 71 GLN HG2 H 1.565 0.020 2 780 71 71 GLN HG3 H 1.117 0.020 2 781 71 71 GLN HE21 H 6.552 0.020 1 782 71 71 GLN HE22 H 7.248 0.020 1 783 71 71 GLN C C 175.450 0.300 1 784 71 71 GLN CA C 59.582 0.300 1 785 71 71 GLN CB C 26.560 0.300 1 786 71 71 GLN CG C 33.840 0.300 1 787 71 71 GLN N N 128.068 0.300 1 788 71 71 GLN NE2 N 107.352 0.300 1 789 72 72 PHE H H 8.345 0.020 1 790 72 72 PHE HA H 5.039 0.020 1 791 72 72 PHE HB2 H 2.570 0.020 2 792 72 72 PHE HB3 H 3.453 0.020 2 793 72 72 PHE HD1 H 6.884 0.020 1 794 72 72 PHE HD2 H 6.884 0.020 1 795 72 72 PHE HE1 H 6.916 0.020 1 796 72 72 PHE HE2 H 6.916 0.020 1 797 72 72 PHE HZ H 6.633 0.020 1 798 72 72 PHE C C 176.550 0.300 1 799 72 72 PHE CA C 52.671 0.300 1 800 72 72 PHE CB C 37.486 0.300 1 801 72 72 PHE CD1 C 129.446 0.300 1 802 72 72 PHE CD2 C 129.446 0.300 1 803 72 72 PHE CE1 C 130.533 0.300 1 804 72 72 PHE CE2 C 130.533 0.300 1 805 72 72 PHE CZ C 129.207 0.300 1 806 72 72 PHE N N 121.535 0.300 1 807 73 73 THR H H 8.814 0.020 1 808 73 73 THR HA H 4.183 0.020 1 809 73 73 THR HB H 4.169 0.020 1 810 73 73 THR HG2 H 1.480 0.020 1 811 73 73 THR C C 175.710 0.300 1 812 73 73 THR CA C 68.362 0.300 1 813 73 73 THR CB C 69.639 0.300 1 814 73 73 THR CG2 C 22.810 0.300 1 815 73 73 THR N N 121.530 0.300 1 816 74 74 ASN H H 9.806 0.020 1 817 74 74 ASN HA H 5.095 0.020 1 818 74 74 ASN HB2 H 2.730 0.020 2 819 74 74 ASN HB3 H 2.919 0.020 2 820 74 74 ASN HD21 H 6.921 0.020 1 821 74 74 ASN HD22 H 7.418 0.020 1 822 74 74 ASN C C 176.690 0.300 1 823 74 74 ASN CA C 52.447 0.300 1 824 74 74 ASN CB C 39.896 0.300 1 825 74 74 ASN N N 117.380 0.300 1 826 74 74 ASN ND2 N 112.034 0.300 1 827 75 75 LEU H H 7.767 0.020 1 828 75 75 LEU HA H 3.435 0.020 1 829 75 75 LEU HB2 H 0.713 0.020 2 830 75 75 LEU HB3 H 1.086 0.020 2 831 75 75 LEU HG H -0.081 0.020 1 832 75 75 LEU HD1 H -0.218 0.020 2 833 75 75 LEU HD2 H -0.527 0.020 2 834 75 75 LEU C C 176.090 0.300 1 835 75 75 LEU CA C 57.687 0.300 1 836 75 75 LEU CB C 41.269 0.300 1 837 75 75 LEU CG C 25.609 0.300 1 838 75 75 LEU CD1 C 23.583 0.300 1 839 75 75 LEU CD2 C 25.672 0.300 1 840 75 75 LEU N N 122.383 0.300 1 841 76 76 LYS H H 7.579 0.020 1 842 76 76 LYS HA H 4.295 0.020 1 843 76 76 LYS HB2 H 1.901 0.020 2 844 76 76 LYS HB3 H 2.029 0.020 2 845 76 76 LYS HG2 H 1.372 0.020 2 846 76 76 LYS HG3 H 1.526 0.020 2 847 76 76 LYS HD2 H 1.773 0.020 1 848 76 76 LYS HD3 H 1.773 0.020 1 849 76 76 LYS HE2 H 3.100 0.020 1 850 76 76 LYS HE3 H 3.100 0.020 1 851 76 76 LYS C C 175.780 0.300 1 852 76 76 LYS CA C 57.751 0.300 1 853 76 76 LYS CB C 31.697 0.300 1 854 76 76 LYS CG C 23.846 0.300 1 855 76 76 LYS CD C 29.711 0.300 1 856 76 76 LYS CE C 42.352 0.300 1 857 76 76 LYS N N 112.269 0.300 1 858 77 77 ALA H H 7.872 0.020 1 859 77 77 ALA HA H 4.237 0.020 1 860 77 77 ALA HB H 1.436 0.020 1 861 77 77 ALA C C 178.480 0.300 1 862 77 77 ALA CA C 53.293 0.300 1 863 77 77 ALA CB C 19.542 0.300 1 864 77 77 ALA N N 123.580 0.300 1 865 78 78 ALA H H 8.095 0.020 1 866 78 78 ALA HA H 4.065 0.020 1 867 78 78 ALA HB H 1.238 0.020 1 868 78 78 ALA C C 174.780 0.300 1 869 78 78 ALA CA C 52.081 0.300 1 870 78 78 ALA CB C 19.274 0.300 1 871 78 78 ALA N N 120.427 0.300 1 872 79 79 LYS H H 8.376 0.020 1 873 79 79 LYS HA H 4.587 0.020 1 874 79 79 LYS HB2 H 1.864 0.020 2 875 79 79 LYS HB3 H 1.669 0.020 2 876 79 79 LYS HG2 H 1.334 0.020 1 877 79 79 LYS HG3 H 1.334 0.020 1 878 79 79 LYS HD2 H 1.631 0.020 1 879 79 79 LYS HE2 H 2.929 0.020 2 880 79 79 LYS HE3 H 2.956 0.020 2 881 79 79 LYS C C 176.560 0.300 1 882 79 79 LYS CA C 54.008 0.300 1 883 79 79 LYS CB C 36.121 0.300 1 884 79 79 LYS CG C 24.124 0.300 1 885 79 79 LYS CD C 29.410 0.300 1 886 79 79 LYS CE C 42.107 0.300 1 887 79 79 LYS N N 116.675 0.300 1 888 80 80 LYS H H 8.560 0.020 1 889 80 80 LYS HA H 3.584 0.020 1 890 80 80 LYS HB2 H 1.700 0.020 1 891 80 80 LYS HB3 H 1.700 0.020 1 892 80 80 LYS HG2 H 1.187 0.020 2 893 80 80 LYS HG3 H 1.446 0.020 2 894 80 80 LYS HD2 H 1.714 0.020 1 895 80 80 LYS HD3 H 1.714 0.020 1 896 80 80 LYS HE2 H 3.020 0.020 1 897 80 80 LYS C C 177.710 0.300 1 898 80 80 LYS CA C 59.905 0.300 1 899 80 80 LYS CB C 31.677 0.300 1 900 80 80 LYS CG C 26.009 0.300 1 901 80 80 LYS CD C 29.760 0.300 1 902 80 80 LYS CE C 42.050 0.300 1 903 80 80 LYS N N 120.497 0.300 1 904 81 81 GLY H H 9.236 0.020 1 905 81 81 GLY HA2 H 3.420 0.020 2 906 81 81 GLY HA3 H 4.557 0.020 2 907 81 81 GLY C C 174.530 0.300 1 908 81 81 GLY CA C 45.260 0.300 1 909 81 81 GLY N N 114.656 0.300 1 910 82 82 SER H H 8.614 0.020 1 911 82 82 SER HA H 4.270 0.020 1 912 82 82 SER HB2 H 3.882 0.020 2 913 82 82 SER HB3 H 4.083 0.020 2 914 82 82 SER C C 173.990 0.300 1 915 82 82 SER CA C 61.982 0.300 1 916 82 82 SER CB C 63.582 0.300 1 917 82 82 SER N N 119.077 0.300 1 918 83 83 MET H H 8.473 0.020 1 919 83 83 MET HA H 5.118 0.020 1 920 83 83 MET HB2 H 1.951 0.020 2 921 83 83 MET HB3 H 1.626 0.020 2 922 83 83 MET HG2 H 2.613 0.020 2 923 83 83 MET HG3 H 2.784 0.020 2 924 83 83 MET HE H 1.871 0.020 1 925 83 83 MET C C 176.200 0.300 1 926 83 83 MET CA C 53.862 0.300 1 927 83 83 MET CB C 32.265 0.300 1 928 83 83 MET CG C 32.256 0.300 1 929 83 83 MET CE C 15.542 0.300 1 930 83 83 MET N N 121.957 0.300 1 931 84 84 VAL H H 8.758 0.020 1 932 84 84 VAL HA H 4.432 0.020 1 933 84 84 VAL HB H 1.633 0.020 1 934 84 84 VAL HG1 H 0.642 0.020 2 935 84 84 VAL HG2 H 0.621 0.020 2 936 84 84 VAL C C 173.730 0.300 1 937 84 84 VAL CA C 60.892 0.300 1 938 84 84 VAL CB C 35.714 0.300 1 939 84 84 VAL CG1 C 20.991 0.300 1 940 84 84 VAL CG2 C 21.851 0.300 1 941 84 84 VAL N N 121.160 0.300 1 942 85 85 TYR H H 9.266 0.020 1 943 85 85 TYR HA H 5.661 0.020 1 944 85 85 TYR HB2 H 2.983 0.020 2 945 85 85 TYR HB3 H 2.860 0.020 2 946 85 85 TYR HD1 H 6.990 0.020 1 947 85 85 TYR HD2 H 6.990 0.020 1 948 85 85 TYR HE1 H 6.662 0.020 1 949 85 85 TYR HE2 H 6.662 0.020 1 950 85 85 TYR C C 174.790 0.300 1 951 85 85 TYR CA C 55.941 0.300 1 952 85 85 TYR CB C 40.937 0.300 1 953 85 85 TYR CD1 C 133.450 0.300 1 954 85 85 TYR CD2 C 133.450 0.300 1 955 85 85 TYR CE1 C 117.706 0.300 1 956 85 85 TYR CE2 C 117.706 0.300 1 957 85 85 TYR N N 123.639 0.300 1 958 86 86 PHE H H 9.675 0.020 1 959 86 86 PHE HA H 5.999 0.020 1 960 86 86 PHE HB2 H 2.885 0.020 2 961 86 86 PHE HB3 H 3.553 0.020 2 962 86 86 PHE HD1 H 7.320 0.020 1 963 86 86 PHE HD2 H 7.320 0.020 1 964 86 86 PHE HE1 H 6.916 0.020 1 965 86 86 PHE HE2 H 6.916 0.020 1 966 86 86 PHE HZ H 7.021 0.020 1 967 86 86 PHE C C 173.530 0.300 1 968 86 86 PHE CA C 53.863 0.300 1 969 86 86 PHE CB C 43.064 0.300 1 970 86 86 PHE CD1 C 130.880 0.300 1 971 86 86 PHE CD2 C 130.880 0.300 1 972 86 86 PHE CE1 C 130.658 0.300 1 973 86 86 PHE CE2 C 130.658 0.300 1 974 86 86 PHE CZ C 128.426 0.300 1 975 86 86 PHE N N 125.391 0.300 1 976 87 87 LYS H H 9.430 0.020 1 977 87 87 LYS HA H 5.153 0.020 1 978 87 87 LYS HB2 H 1.906 0.020 2 979 87 87 LYS HB3 H 1.726 0.020 2 980 87 87 LYS HG2 H 1.297 0.020 2 981 87 87 LYS HG3 H 1.437 0.020 2 982 87 87 LYS HD2 H 1.520 0.020 1 983 87 87 LYS HD3 H 1.520 0.020 1 984 87 87 LYS HE2 H 2.673 0.020 2 985 87 87 LYS HE3 H 2.821 0.020 2 986 87 87 LYS C C 175.040 0.300 1 987 87 87 LYS CA C 55.490 0.300 1 988 87 87 LYS CB C 34.517 0.300 1 989 87 87 LYS CG C 25.568 0.300 1 990 87 87 LYS CD C 29.744 0.300 1 991 87 87 LYS CE C 42.373 0.300 1 992 87 87 LYS N N 130.281 0.300 1 993 88 88 VAL H H 8.081 0.020 1 994 88 88 VAL HA H 4.361 0.020 1 995 88 88 VAL HB H 1.630 0.020 1 996 88 88 VAL HG1 H 0.578 0.020 2 997 88 88 VAL HG2 H 0.437 0.020 2 998 88 88 VAL C C 175.770 0.300 1 999 88 88 VAL CA C 59.421 0.300 1 1000 88 88 VAL CB C 34.116 0.300 1 1001 88 88 VAL CG1 C 19.261 0.300 1 1002 88 88 VAL CG2 C 21.567 0.300 1 1003 88 88 VAL N N 121.169 0.300 1 1004 89 89 GLY H H 9.055 0.020 1 1005 89 89 GLY HA2 H 3.678 0.020 2 1006 89 89 GLY HA3 H 3.855 0.020 2 1007 89 89 GLY C C 175.140 0.300 1 1008 89 89 GLY CA C 47.418 0.300 1 1009 89 89 GLY N N 115.609 0.300 1 1010 90 90 ASN H H 9.000 0.020 1 1011 90 90 ASN HA H 4.790 0.020 1 1012 90 90 ASN HB2 H 2.790 0.020 2 1013 90 90 ASN HB3 H 2.913 0.020 2 1014 90 90 ASN HD21 H 6.908 0.020 1 1015 90 90 ASN HD22 H 7.570 0.020 1 1016 90 90 ASN C C 174.960 0.300 1 1017 90 90 ASN CA C 53.131 0.300 1 1018 90 90 ASN CB C 38.917 0.300 1 1019 90 90 ASN N N 124.852 0.300 1 1020 90 90 ASN ND2 N 112.552 0.300 1 1021 91 91 GLU H H 8.449 0.020 1 1022 91 91 GLU HA H 4.600 0.020 1 1023 91 91 GLU HB2 H 2.100 0.020 1 1024 91 91 GLU HB3 H 2.100 0.020 1 1025 91 91 GLU HG2 H 2.270 0.020 2 1026 91 91 GLU HG3 H 2.210 0.020 2 1027 91 91 GLU C C 175.740 0.300 1 1028 91 91 GLU CA C 55.873 0.300 1 1029 91 91 GLU CB C 32.637 0.300 1 1030 91 91 GLU CG C 36.560 0.300 1 1031 91 91 GLU N N 121.202 0.300 1 1032 92 92 THR H H 8.743 0.020 1 1033 92 92 THR HA H 4.643 0.020 1 1034 92 92 THR HB H 4.036 0.020 1 1035 92 92 THR HG2 H 1.135 0.020 1 1036 92 92 THR C C 174.150 0.300 1 1037 92 92 THR CA C 62.861 0.300 1 1038 92 92 THR CB C 69.687 0.300 1 1039 92 92 THR CG2 C 22.012 0.300 1 1040 92 92 THR N N 120.469 0.300 1 1041 93 93 ARG H H 9.340 0.020 1 1042 93 93 ARG HA H 4.492 0.020 1 1043 93 93 ARG HB2 H 2.321 0.020 2 1044 93 93 ARG HB3 H 1.929 0.020 2 1045 93 93 ARG HG2 H 1.688 0.020 2 1046 93 93 ARG HG3 H 1.717 0.020 2 1047 93 93 ARG HD2 H 3.131 0.020 2 1048 93 93 ARG HD3 H 3.369 0.020 2 1049 93 93 ARG C C 174.530 0.300 1 1050 93 93 ARG CA C 56.204 0.300 1 1051 93 93 ARG CB C 32.807 0.300 1 1052 93 93 ARG CG C 28.010 0.300 1 1053 93 93 ARG CD C 44.668 0.300 1 1054 93 93 ARG N N 129.052 0.300 1 1055 94 94 LYS H H 8.397 0.020 1 1056 94 94 LYS HA H 5.108 0.020 1 1057 94 94 LYS HB2 H 1.710 0.020 2 1058 94 94 LYS HB3 H 1.517 0.020 2 1059 94 94 LYS HG2 H 1.330 0.020 2 1060 94 94 LYS HG3 H 1.414 0.020 2 1061 94 94 LYS HD2 H 1.657 0.020 1 1062 94 94 LYS HE3 H 2.956 0.020 1 1063 94 94 LYS C C 174.680 0.300 1 1064 94 94 LYS CA C 55.221 0.300 1 1065 94 94 LYS CB C 35.730 0.300 1 1066 94 94 LYS CG C 24.807 0.300 1 1067 94 94 LYS CD C 29.900 0.300 1 1068 94 94 LYS CE C 42.505 0.300 1 1069 94 94 LYS N N 122.365 0.300 1 1070 95 95 TYR H H 9.039 0.020 1 1071 95 95 TYR HA H 5.055 0.020 1 1072 95 95 TYR HB2 H 2.282 0.020 2 1073 95 95 TYR HB3 H 2.385 0.020 2 1074 95 95 TYR HD1 H 6.798 0.020 1 1075 95 95 TYR HD2 H 6.798 0.020 1 1076 95 95 TYR HE1 H 6.522 0.020 1 1077 95 95 TYR HE2 H 6.522 0.020 1 1078 95 95 TYR C C 173.340 0.300 1 1079 95 95 TYR CA C 55.369 0.300 1 1080 95 95 TYR CB C 43.669 0.300 1 1081 95 95 TYR CD1 C 133.760 0.300 1 1082 95 95 TYR CD2 C 133.760 0.300 1 1083 95 95 TYR CE1 C 117.840 0.300 1 1084 95 95 TYR CE2 C 117.840 0.300 1 1085 95 95 TYR N N 119.719 0.300 1 1086 96 96 LYS H H 8.954 0.020 1 1087 96 96 LYS HA H 5.090 0.020 1 1088 96 96 LYS HB2 H 1.669 0.020 2 1089 96 96 LYS HB3 H 1.463 0.020 2 1090 96 96 LYS HG2 H 1.280 0.020 1 1091 96 96 LYS HG3 H 1.280 0.020 1 1092 96 96 LYS HD3 H 1.650 0.020 1 1093 96 96 LYS HE2 H 2.953 0.020 1 1094 96 96 LYS HE3 H 2.953 0.020 1 1095 96 96 LYS C C 176.800 0.300 1 1096 96 96 LYS CA C 54.409 0.300 1 1097 96 96 LYS CB C 36.618 0.300 1 1098 96 96 LYS CG C 24.884 0.300 1 1099 96 96 LYS CD C 29.970 0.300 1 1100 96 96 LYS CE C 42.310 0.300 1 1101 96 96 LYS N N 119.796 0.300 1 1102 97 97 MET H H 9.238 0.020 1 1103 97 97 MET HA H 4.578 0.020 1 1104 97 97 MET HB2 H 2.276 0.020 2 1105 97 97 MET HB3 H 2.380 0.020 2 1106 97 97 MET HG2 H 2.381 0.020 1 1107 97 97 MET HE H 1.593 0.020 1 1108 97 97 MET C C 176.090 0.300 1 1109 97 97 MET CA C 57.260 0.300 1 1110 97 97 MET CB C 32.686 0.300 1 1111 97 97 MET CG C 33.337 0.300 1 1112 97 97 MET CE C 17.242 0.300 1 1113 97 97 MET N N 125.337 0.300 1 1114 98 98 THR H H 10.154 0.020 1 1115 98 98 THR HA H 4.549 0.020 1 1116 98 98 THR HB H 4.205 0.020 1 1117 98 98 THR HG2 H 1.316 0.020 1 1118 98 98 THR C C 173.850 0.300 1 1119 98 98 THR CA C 62.857 0.300 1 1120 98 98 THR CB C 71.000 0.300 1 1121 98 98 THR CG2 C 22.717 0.300 1 1122 98 98 THR N N 121.047 0.300 1 1123 99 99 SER H H 7.822 0.020 1 1124 99 99 SER HA H 4.617 0.020 1 1125 99 99 SER HB2 H 3.586 0.020 2 1126 99 99 SER HB3 H 3.715 0.020 2 1127 99 99 SER CA C 58.261 0.300 1 1128 99 99 SER CB C 64.900 0.300 1 1129 99 99 SER N N 115.147 0.300 1 1130 100 100 ILE H H 8.110 0.020 1 1131 100 100 ILE HA H 4.695 0.020 1 1132 100 100 ILE HB H 1.367 0.020 1 1133 100 100 ILE HG12 H 0.883 0.020 2 1134 100 100 ILE HG13 H 1.245 0.020 2 1135 100 100 ILE HG2 H 0.030 0.020 1 1136 100 100 ILE HD1 H 0.744 0.020 1 1137 100 100 ILE C C 175.820 0.300 1 1138 100 100 ILE CA C 61.293 0.300 1 1139 100 100 ILE CB C 41.616 0.300 1 1140 100 100 ILE CG1 C 27.638 0.300 1 1141 100 100 ILE CG2 C 16.824 0.300 1 1142 100 100 ILE CD1 C 14.579 0.300 1 1143 100 100 ILE N N 125.477 0.300 1 1144 101 101 ARG H H 8.767 0.020 1 1145 101 101 ARG HA H 4.671 0.020 1 1146 101 101 ARG HB2 H 1.693 0.020 2 1147 101 101 ARG HB3 H 1.564 0.020 2 1148 101 101 ARG HG2 H 1.262 0.020 2 1149 101 101 ARG HG3 H 1.459 0.020 2 1150 101 101 ARG HD2 H 2.941 0.020 2 1151 101 101 ARG HD3 H 3.045 0.020 2 1152 101 101 ARG C C 173.570 0.300 1 1153 101 101 ARG CA C 54.854 0.300 1 1154 101 101 ARG CB C 34.272 0.300 1 1155 101 101 ARG CG C 26.655 0.300 1 1156 101 101 ARG CD C 43.893 0.300 1 1157 101 101 ARG N N 124.902 0.300 1 1158 102 102 ASP H H 8.344 0.020 1 1159 102 102 ASP HA H 5.446 0.020 1 1160 102 102 ASP HB2 H 2.495 0.020 1 1161 102 102 ASP HB3 H 2.495 0.020 1 1162 102 102 ASP C C 175.910 0.300 1 1163 102 102 ASP CA C 53.596 0.300 1 1164 102 102 ASP CB C 42.361 0.300 1 1165 102 102 ASP N N 121.173 0.300 1 1166 103 103 VAL H H 8.947 0.020 1 1167 103 103 VAL HA H 4.813 0.020 1 1168 103 103 VAL HB H 2.715 0.020 1 1169 103 103 VAL HG1 H 0.743 0.020 2 1170 103 103 VAL HG2 H 0.795 0.020 2 1171 103 103 VAL CA C 59.208 0.300 1 1172 103 103 VAL CB C 35.163 0.300 1 1173 103 103 VAL CG1 C 19.866 0.300 1 1174 103 103 VAL CG2 C 21.851 0.300 1 1175 103 103 VAL N N 115.604 0.300 1 1176 104 104 LYS H H 8.982 0.020 1 1177 104 104 LYS HA H 4.771 0.020 1 1178 104 104 LYS HB2 H 1.685 0.020 2 1179 104 104 LYS HB3 H 1.925 0.020 2 1180 104 104 LYS HG2 H 1.643 0.020 2 1181 104 104 LYS HG3 H 1.561 0.020 2 1182 104 104 LYS HD2 H 1.711 0.020 2 1183 104 104 LYS HD3 H 1.755 0.020 2 1184 104 104 LYS HE2 H 3.021 0.020 1 1185 104 104 LYS HE3 H 3.021 0.020 1 1186 104 104 LYS CA C 54.856 0.300 1 1187 104 104 LYS CB C 32.389 0.300 1 1188 104 104 LYS CG C 25.364 0.300 1 1189 104 104 LYS CD C 29.366 0.300 1 1190 104 104 LYS CE C 42.041 0.300 1 1191 104 104 LYS N N 120.752 0.300 1 1192 105 105 PRO HA H 4.019 0.020 1 1193 105 105 PRO HB2 H 2.350 0.020 2 1194 105 105 PRO HB3 H 1.995 0.020 2 1195 105 105 PRO HG2 H 1.907 0.020 2 1196 105 105 PRO HG3 H 2.226 0.020 2 1197 105 105 PRO HD2 H 3.824 0.020 1 1198 105 105 PRO CA C 65.290 0.300 1 1199 105 105 PRO CB C 32.538 0.300 1 1200 105 105 PRO CG C 28.555 0.300 1 1201 105 105 PRO CD C 50.168 0.300 1 1202 106 106 THR H H 6.730 0.020 1 1203 106 106 THR HA H 4.191 0.020 1 1204 106 106 THR HB H 4.570 0.020 1 1205 106 106 THR HG2 H 1.210 0.020 1 1206 106 106 THR C C 175.040 0.300 1 1207 106 106 THR CA C 61.113 0.300 1 1208 106 106 THR CB C 68.840 0.300 1 1209 106 106 THR CG2 C 22.396 0.300 1 1210 106 106 THR N N 100.213 0.300 1 1211 107 107 ASP H H 7.668 0.020 1 1212 107 107 ASP HA H 4.920 0.020 1 1213 107 107 ASP HB2 H 2.755 0.020 2 1214 107 107 ASP HB3 H 2.895 0.020 2 1215 107 107 ASP C C 176.660 0.300 1 1216 107 107 ASP CA C 54.636 0.300 1 1217 107 107 ASP CB C 39.695 0.300 1 1218 107 107 ASP N N 125.503 0.300 1 1219 108 108 VAL H H 8.020 0.020 1 1220 108 108 VAL HA H 3.948 0.020 1 1221 108 108 VAL HB H 2.317 0.020 1 1222 108 108 VAL HG1 H 0.898 0.020 2 1223 108 108 VAL HG2 H 0.939 0.020 2 1224 108 108 VAL C C 177.490 0.300 1 1225 108 108 VAL CA C 63.166 0.300 1 1226 108 108 VAL CB C 31.625 0.300 1 1227 108 108 VAL CG1 C 18.953 0.300 1 1228 108 108 VAL CG2 C 21.874 0.300 1 1229 108 108 VAL N N 117.011 0.300 1 1230 109 109 GLU H H 9.213 0.020 1 1231 109 109 GLU HA H 4.202 0.020 1 1232 109 109 GLU HB2 H 2.056 0.020 1 1233 109 109 GLU HB3 H 2.056 0.020 1 1234 109 109 GLU HG2 H 2.256 0.020 1 1235 109 109 GLU HG3 H 2.256 0.020 1 1236 109 109 GLU C C 176.140 0.300 1 1237 109 109 GLU CA C 58.676 0.300 1 1238 109 109 GLU CB C 28.545 0.300 1 1239 109 109 GLU CG C 36.433 0.300 1 1240 109 109 GLU N N 124.502 0.300 1 1241 110 110 VAL H H 7.157 0.020 1 1242 110 110 VAL HA H 3.902 0.020 1 1243 110 110 VAL HB H 2.156 0.020 1 1244 110 110 VAL HG1 H 0.825 0.020 2 1245 110 110 VAL HG2 H 0.969 0.020 2 1246 110 110 VAL C C 176.870 0.300 1 1247 110 110 VAL CA C 63.704 0.300 1 1248 110 110 VAL CB C 31.396 0.300 1 1249 110 110 VAL CG1 C 18.797 0.300 1 1250 110 110 VAL CG2 C 21.800 0.300 1 1251 110 110 VAL N N 113.228 0.300 1 1252 111 111 LEU H H 7.465 0.020 1 1253 111 111 LEU HA H 4.220 0.020 1 1254 111 111 LEU HB2 H 1.583 0.020 2 1255 111 111 LEU HB3 H 1.747 0.020 2 1256 111 111 LEU HG H 1.465 0.020 1 1257 111 111 LEU HD1 H 0.820 0.020 2 1258 111 111 LEU HD2 H 0.726 0.020 2 1259 111 111 LEU C C 178.110 0.300 1 1260 111 111 LEU CA C 54.904 0.300 1 1261 111 111 LEU CB C 41.757 0.300 1 1262 111 111 LEU CG C 27.368 0.300 1 1263 111 111 LEU CD1 C 25.423 0.300 1 1264 111 111 LEU CD2 C 22.897 0.300 1 1265 111 111 LEU N N 116.705 0.300 1 1266 112 112 ASP H H 7.525 0.020 1 1267 112 112 ASP HA H 4.568 0.020 1 1268 112 112 ASP HB2 H 2.709 0.020 1 1269 112 112 ASP HB3 H 2.709 0.020 1 1270 112 112 ASP C C 177.040 0.300 1 1271 112 112 ASP CA C 55.114 0.300 1 1272 112 112 ASP CB C 41.330 0.300 1 1273 112 112 ASP N N 120.897 0.300 1 1274 113 113 GLU H H 8.768 0.020 1 1275 113 113 GLU HA H 4.662 0.020 1 1276 113 113 GLU HB2 H 2.022 0.020 2 1277 113 113 GLU HB3 H 1.881 0.020 2 1278 113 113 GLU HG2 H 2.404 0.020 2 1279 113 113 GLU HG3 H 2.270 0.020 2 1280 113 113 GLU C C 177.250 0.300 1 1281 113 113 GLU CA C 56.096 0.300 1 1282 113 113 GLU CB C 31.839 0.300 1 1283 113 113 GLU CG C 36.560 0.300 1 1284 113 113 GLU N N 120.930 0.300 1 1285 114 114 GLN H H 8.540 0.020 1 1286 114 114 GLN HA H 4.341 0.020 1 1287 114 114 GLN HB2 H 1.728 0.020 2 1288 114 114 GLN HB3 H 1.849 0.020 2 1289 114 114 GLN HG2 H 2.216 0.020 2 1290 114 114 GLN HG3 H 2.256 0.020 2 1291 114 114 GLN HE21 H 6.784 0.020 1 1292 114 114 GLN HE22 H 7.312 0.020 1 1293 114 114 GLN C C 175.220 0.300 1 1294 114 114 GLN CA C 53.612 0.300 1 1295 114 114 GLN CB C 28.425 0.300 1 1296 114 114 GLN CG C 33.257 0.300 1 1297 114 114 GLN N N 124.216 0.300 1 1298 114 114 GLN NE2 N 113.684 0.300 1 1299 115 115 LYS H H 8.213 0.020 1 1300 115 115 LYS HA H 3.986 0.020 1 1301 115 115 LYS HB2 H 1.733 0.020 1 1302 115 115 LYS HB3 H 1.733 0.020 1 1303 115 115 LYS HG2 H 1.443 0.020 2 1304 115 115 LYS HG3 H 1.376 0.020 2 1305 115 115 LYS HD2 H 1.645 0.020 1 1306 115 115 LYS HD3 H 1.645 0.020 1 1307 115 115 LYS HE2 H 2.961 0.020 1 1308 115 115 LYS HE3 H 2.961 0.020 1 1309 115 115 LYS CA C 57.954 0.300 1 1310 115 115 LYS CB C 32.434 0.300 1 1311 115 115 LYS CG C 24.990 0.300 1 1312 115 115 LYS CD C 29.185 0.300 1 1313 115 115 LYS CE C 42.450 0.300 1 1314 115 115 LYS N N 121.940 0.300 1 1315 116 116 GLY H H 8.739 0.020 1 1316 116 116 GLY HA2 H 4.093 0.020 2 1317 116 116 GLY HA3 H 3.759 0.020 2 1318 116 116 GLY C C 174.220 0.300 1 1319 116 116 GLY CA C 45.554 0.300 1 1320 116 116 GLY N N 111.697 0.300 1 1321 117 117 LYS H H 7.517 0.020 1 1322 117 117 LYS HA H 4.478 0.020 1 1323 117 117 LYS HB2 H 1.917 0.020 2 1324 117 117 LYS HB3 H 1.800 0.020 2 1325 117 117 LYS HG2 H 1.375 0.020 2 1326 117 117 LYS HG3 H 1.250 0.020 2 1327 117 117 LYS HD2 H 1.584 0.020 1 1328 117 117 LYS HD3 H 1.584 0.020 1 1329 117 117 LYS HE2 H 2.959 0.020 1 1330 117 117 LYS HE3 H 2.959 0.020 1 1331 117 117 LYS C C 176.280 0.300 1 1332 117 117 LYS CA C 55.153 0.300 1 1333 117 117 LYS CB C 33.998 0.300 1 1334 117 117 LYS CG C 25.331 0.300 1 1335 117 117 LYS CD C 28.789 0.300 1 1336 117 117 LYS CE C 42.420 0.300 1 1337 117 117 LYS N N 119.065 0.300 1 1338 118 118 ASP H H 8.159 0.020 1 1339 118 118 ASP HA H 4.568 0.020 1 1340 118 118 ASP HB2 H 2.470 0.020 2 1341 118 118 ASP HB3 H 2.925 0.020 2 1342 118 118 ASP C C 176.570 0.300 1 1343 118 118 ASP CA C 54.926 0.300 1 1344 118 118 ASP CB C 41.762 0.300 1 1345 118 118 ASP N N 119.532 0.300 1 1346 119 119 LYS H H 8.894 0.020 1 1347 119 119 LYS HA H 4.636 0.020 1 1348 119 119 LYS HB2 H 1.863 0.020 2 1349 119 119 LYS HB3 H 2.423 0.020 2 1350 119 119 LYS HG2 H 1.542 0.020 2 1351 119 119 LYS HG3 H 1.795 0.020 2 1352 119 119 LYS HD2 H 1.797 0.020 1 1353 119 119 LYS HD3 H 1.797 0.020 1 1354 119 119 LYS HE2 H 2.914 0.020 2 1355 119 119 LYS HE3 H 3.011 0.020 2 1356 119 119 LYS C C 175.840 0.300 1 1357 119 119 LYS CA C 58.122 0.300 1 1358 119 119 LYS CB C 33.142 0.300 1 1359 119 119 LYS CG C 26.871 0.300 1 1360 119 119 LYS CD C 29.690 0.300 1 1361 119 119 LYS CE C 42.715 0.300 1 1362 119 119 LYS N N 121.897 0.300 1 1363 120 120 GLN H H 9.558 0.020 1 1364 120 120 GLN HA H 5.757 0.020 1 1365 120 120 GLN HB2 H 1.936 0.020 1 1366 120 120 GLN HB3 H 1.936 0.020 1 1367 120 120 GLN HG2 H 2.036 0.020 2 1368 120 120 GLN HG3 H 2.453 0.020 2 1369 120 120 GLN HE21 H 6.487 0.020 1 1370 120 120 GLN HE22 H 6.241 0.020 1 1371 120 120 GLN C C 174.440 0.300 1 1372 120 120 GLN CA C 53.945 0.300 1 1373 120 120 GLN CB C 34.573 0.300 1 1374 120 120 GLN CG C 33.195 0.300 1 1375 120 120 GLN N N 116.035 0.300 1 1376 120 120 GLN NE2 N 112.928 0.300 1 1377 121 121 LEU H H 8.913 0.020 1 1378 121 121 LEU HA H 5.294 0.020 1 1379 121 121 LEU HB2 H 0.833 0.020 1 1380 121 121 LEU HB3 H 0.833 0.020 1 1381 121 121 LEU HG H 0.127 0.020 1 1382 121 121 LEU HD1 H 0.282 0.020 2 1383 121 121 LEU HD2 H 0.002 0.020 2 1384 121 121 LEU C C 176.490 0.300 1 1385 121 121 LEU CA C 52.780 0.300 1 1386 121 121 LEU CB C 45.535 0.300 1 1387 121 121 LEU CG C 25.899 0.300 1 1388 121 121 LEU CD1 C 23.909 0.300 1 1389 121 121 LEU CD2 C 26.753 0.300 1 1390 121 121 LEU N N 121.027 0.300 1 1391 122 122 THR H H 8.928 0.020 1 1392 122 122 THR HA H 4.610 0.020 1 1393 122 122 THR HB H 4.168 0.020 1 1394 122 122 THR HG2 H 0.954 0.020 1 1395 122 122 THR C C 173.350 0.300 1 1396 122 122 THR CA C 62.578 0.300 1 1397 122 122 THR CB C 69.536 0.300 1 1398 122 122 THR CG2 C 21.998 0.300 1 1399 122 122 THR N N 119.848 0.300 1 1400 123 123 LEU H H 9.592 0.020 1 1401 123 123 LEU HA H 5.412 0.020 1 1402 123 123 LEU HB2 H 1.820 0.020 2 1403 123 123 LEU HB3 H 0.778 0.020 2 1404 123 123 LEU HG H 1.463 0.020 1 1405 123 123 LEU HD1 H 0.458 0.020 2 1406 123 123 LEU HD2 H 0.313 0.020 2 1407 123 123 LEU C C 175.880 0.300 1 1408 123 123 LEU CA C 52.945 0.300 1 1409 123 123 LEU CB C 41.323 0.300 1 1410 123 123 LEU CG C 27.320 0.300 1 1411 123 123 LEU CD1 C 24.900 0.300 1 1412 123 123 LEU CD2 C 25.911 0.300 1 1413 123 123 LEU N N 127.678 0.300 1 1414 124 124 ILE H H 9.245 0.020 1 1415 124 124 ILE HA H 4.972 0.020 1 1416 124 124 ILE HB H 1.555 0.020 1 1417 124 124 ILE HG12 H 0.737 0.020 2 1418 124 124 ILE HG13 H 0.811 0.020 2 1419 124 124 ILE HG2 H 0.834 0.020 1 1420 124 124 ILE HD1 H 0.737 0.020 1 1421 124 124 ILE C C 177.140 0.300 1 1422 124 124 ILE CA C 61.125 0.300 1 1423 124 124 ILE CB C 42.363 0.300 1 1424 124 124 ILE CG1 C 28.147 0.300 1 1425 124 124 ILE CG2 C 18.075 0.300 1 1426 124 124 ILE CD1 C 15.479 0.300 1 1427 124 124 ILE N N 122.754 0.300 1 1428 125 125 THR H H 8.592 0.020 1 1429 125 125 THR HA H 5.049 0.020 1 1430 125 125 THR HB H 4.759 0.020 1 1431 125 125 THR HG2 H 1.249 0.020 1 1432 125 125 THR C C 174.550 0.300 1 1433 125 125 THR CA C 60.057 0.300 1 1434 125 125 THR CB C 69.060 0.300 1 1435 125 125 THR CG2 C 19.251 0.300 1 1436 125 125 THR N N 117.348 0.300 1 1437 126 126 CYS H H 8.275 0.020 1 1438 126 126 CYS HA H 5.283 0.020 1 1439 126 126 CYS HB2 H 3.018 0.020 2 1440 126 126 CYS HB3 H 2.018 0.020 2 1441 126 126 CYS C C 172.560 0.300 1 1442 126 126 CYS CA C 56.887 0.300 1 1443 126 126 CYS CB C 39.481 0.300 1 1444 127 127 ASP H H 8.444 0.020 1 1445 127 127 ASP HA H 5.221 0.020 1 1446 127 127 ASP HB2 H 2.455 0.020 2 1447 127 127 ASP HB3 H 2.555 0.020 2 1448 127 127 ASP C C 174.530 0.300 1 1449 127 127 ASP CA C 52.766 0.300 1 1450 127 127 ASP CB C 45.609 0.300 1 1451 127 127 ASP N N 118.386 0.300 1 1452 128 128 ASP H H 9.376 0.020 1 1453 128 128 ASP HA H 4.278 0.020 1 1454 128 128 ASP HB2 H 3.029 0.020 2 1455 128 128 ASP HB3 H 2.548 0.020 2 1456 128 128 ASP C C 174.820 0.300 1 1457 128 128 ASP CA C 54.946 0.300 1 1458 128 128 ASP CB C 39.406 0.300 1 1459 128 128 ASP N N 120.336 0.300 1 1460 129 129 TYR H H 8.408 0.020 1 1461 129 129 TYR HA H 3.695 0.020 1 1462 129 129 TYR HB2 H 1.987 0.020 2 1463 129 129 TYR HB3 H 2.018 0.020 2 1464 129 129 TYR HD1 H 5.495 0.020 1 1465 129 129 TYR HD2 H 5.495 0.020 1 1466 129 129 TYR HE1 H 6.270 0.020 1 1467 129 129 TYR HE2 H 6.270 0.020 1 1468 129 129 TYR C C 175.320 0.300 1 1469 129 129 TYR CA C 59.413 0.300 1 1470 129 129 TYR CB C 36.968 0.300 1 1471 129 129 TYR CD1 C 132.680 0.300 1 1472 129 129 TYR CD2 C 132.680 0.300 1 1473 129 129 TYR CE1 C 117.408 0.300 1 1474 129 129 TYR CE2 C 117.408 0.300 1 1475 129 129 TYR N N 123.590 0.300 1 1476 130 130 ASN H H 8.050 0.020 1 1477 130 130 ASN HA H 4.449 0.020 1 1478 130 130 ASN HB2 H 2.400 0.020 2 1479 130 130 ASN HB3 H 3.138 0.020 2 1480 130 130 ASN HD21 H 6.816 0.020 1 1481 130 130 ASN HD22 H 7.769 0.020 1 1482 130 130 ASN C C 174.820 0.300 1 1483 130 130 ASN CA C 51.440 0.300 1 1484 130 130 ASN CB C 38.910 0.300 1 1485 130 130 ASN N N 129.593 0.300 1 1486 130 130 ASN ND2 N 113.287 0.300 1 1487 131 131 GLU H H 8.680 0.020 1 1488 131 131 GLU HA H 3.654 0.020 1 1489 131 131 GLU HB2 H 2.004 0.020 1 1490 131 131 GLU HB3 H 2.004 0.020 1 1491 131 131 GLU HG2 H 2.277 0.020 1 1492 131 131 GLU HG3 H 2.277 0.020 1 1493 131 131 GLU C C 177.710 0.300 1 1494 131 131 GLU CA C 58.271 0.300 1 1495 131 131 GLU CB C 29.510 0.300 1 1496 131 131 GLU CG C 36.125 0.300 1 1497 131 131 GLU N N 123.677 0.300 1 1498 132 132 LYS H H 8.082 0.020 1 1499 132 132 LYS HA H 4.110 0.020 1 1500 132 132 LYS HB2 H 1.830 0.020 2 1501 132 132 LYS HB3 H 1.917 0.020 2 1502 132 132 LYS HG2 H 1.366 0.020 2 1503 132 132 LYS HG3 H 1.468 0.020 2 1504 132 132 LYS HD2 H 1.644 0.020 1 1505 132 132 LYS HD3 H 1.644 0.020 1 1506 132 132 LYS HE2 H 2.976 0.020 1 1507 132 132 LYS HE3 H 2.976 0.020 1 1508 132 132 LYS C C 178.440 0.300 1 1509 132 132 LYS CA C 58.400 0.300 1 1510 132 132 LYS CB C 32.531 0.300 1 1511 132 132 LYS CG C 25.339 0.300 1 1512 132 132 LYS CD C 29.096 0.300 1 1513 132 132 LYS CE C 42.450 0.300 1 1514 132 132 LYS N N 117.855 0.300 1 1515 133 133 THR H H 7.082 0.020 1 1516 133 133 THR HA H 4.268 0.020 1 1517 133 133 THR HB H 4.228 0.020 1 1518 133 133 THR HG2 H 1.027 0.020 1 1519 133 133 THR C C 176.430 0.300 1 1520 133 133 THR CA C 61.144 0.300 1 1521 133 133 THR CB C 69.900 0.300 1 1522 133 133 THR CG2 C 21.863 0.300 1 1523 133 133 THR N N 106.153 0.300 1 1524 134 134 GLY H H 8.381 0.020 1 1525 134 134 GLY HA2 H 3.604 0.020 2 1526 134 134 GLY HA3 H 3.940 0.020 2 1527 134 134 GLY C C 173.740 0.300 1 1528 134 134 GLY CA C 46.063 0.300 1 1529 134 134 GLY N N 111.943 0.300 1 1530 135 135 VAL H H 6.879 0.020 1 1531 135 135 VAL HA H 4.353 0.020 1 1532 135 135 VAL HB H 1.940 0.020 1 1533 135 135 VAL HG1 H 0.790 0.020 2 1534 135 135 VAL HG2 H 0.822 0.020 2 1535 135 135 VAL C C 174.850 0.300 1 1536 135 135 VAL CA C 60.697 0.300 1 1537 135 135 VAL CB C 35.429 0.300 1 1538 135 135 VAL CG1 C 20.963 0.300 1 1539 135 135 VAL CG2 C 21.523 0.300 1 1540 135 135 VAL N N 117.357 0.300 1 1541 136 136 TRP H H 8.675 0.020 1 1542 136 136 TRP HA H 4.484 0.020 1 1543 136 136 TRP HB2 H 3.351 0.020 2 1544 136 136 TRP HB3 H 3.197 0.020 2 1545 136 136 TRP HD1 H 7.295 0.020 1 1546 136 136 TRP HE1 H 10.038 0.020 1 1547 136 136 TRP HE3 H 7.249 0.020 1 1548 136 136 TRP HZ2 H 7.131 0.020 1 1549 136 136 TRP HZ3 H 7.177 0.020 1 1550 136 136 TRP HH2 H 7.068 0.020 1 1551 136 136 TRP C C 175.910 0.300 1 1552 136 136 TRP CA C 57.106 0.300 1 1553 136 136 TRP CB C 28.510 0.300 1 1554 136 136 TRP CD1 C 127.904 0.300 1 1555 136 136 TRP CE3 C 120.241 0.300 1 1556 136 136 TRP CZ2 C 115.292 0.300 1 1557 136 136 TRP CZ3 C 122.235 0.300 1 1558 136 136 TRP CH2 C 124.950 0.300 1 1559 136 136 TRP N N 125.715 0.300 1 1560 136 136 TRP NE1 N 131.537 0.300 1 1561 137 137 GLU H H 8.490 0.020 1 1562 137 137 GLU HA H 4.204 0.020 1 1563 137 137 GLU HB2 H 2.235 0.020 1 1564 137 137 GLU HB3 H 2.235 0.020 1 1565 137 137 GLU HG2 H 2.558 0.020 2 1566 137 137 GLU HG3 H 2.203 0.020 2 1567 137 137 GLU C C 175.840 0.300 1 1568 137 137 GLU CA C 59.094 0.300 1 1569 137 137 GLU CB C 30.745 0.300 1 1570 137 137 GLU CG C 37.339 0.300 1 1571 137 137 GLU N N 124.761 0.300 1 1572 138 138 LYS H H 8.362 0.020 1 1573 138 138 LYS HA H 4.963 0.020 1 1574 138 138 LYS HB2 H 1.720 0.020 2 1575 138 138 LYS HB3 H 1.616 0.020 2 1576 138 138 LYS HG2 H 1.348 0.020 2 1577 138 138 LYS HG3 H 1.472 0.020 2 1578 138 138 LYS HE2 H 2.962 0.020 1 1579 138 138 LYS HE3 H 2.962 0.020 1 1580 138 138 LYS C C 177.520 0.300 1 1581 138 138 LYS CA C 54.888 0.300 1 1582 138 138 LYS CB C 37.223 0.300 1 1583 138 138 LYS CG C 25.649 0.300 1 1584 138 138 LYS CE C 42.368 0.300 1 1585 138 138 LYS N N 115.306 0.300 1 1586 139 139 ARG H H 8.633 0.020 1 1587 139 139 ARG HA H 5.113 0.020 1 1588 139 139 ARG HB2 H 1.450 0.020 2 1589 139 139 ARG HB3 H 1.695 0.020 2 1590 139 139 ARG HD2 H 3.198 0.020 2 1591 139 139 ARG HD3 H 2.637 0.020 2 1592 139 139 ARG C C 175.220 0.300 1 1593 139 139 ARG CA C 53.848 0.300 1 1594 139 139 ARG CB C 31.634 0.300 1 1595 139 139 ARG CG C 25.248 0.300 1 1596 139 139 ARG CD C 43.589 0.300 1 1597 139 139 ARG N N 122.002 0.300 1 1598 140 140 LYS H H 8.486 0.020 1 1599 140 140 LYS HA H 4.924 0.020 1 1600 140 140 LYS HB2 H 1.598 0.020 2 1601 140 140 LYS HB3 H 1.457 0.020 2 1602 140 140 LYS HG2 H 1.082 0.020 2 1603 140 140 LYS HG3 H 1.137 0.020 2 1604 140 140 LYS HD2 H 1.509 0.020 1 1605 140 140 LYS HD3 H 1.509 0.020 1 1606 140 140 LYS HE2 H 2.705 0.020 2 1607 140 140 LYS HE3 H 2.802 0.020 2 1608 140 140 LYS C C 174.760 0.300 1 1609 140 140 LYS CA C 55.637 0.300 1 1610 140 140 LYS CB C 34.637 0.300 1 1611 140 140 LYS CG C 24.185 0.300 1 1612 140 140 LYS CD C 28.985 0.300 1 1613 140 140 LYS CE C 41.508 0.300 1 1614 140 140 LYS N N 125.363 0.300 1 1615 141 141 ILE H H 8.920 0.020 1 1616 141 141 ILE HA H 5.229 0.020 1 1617 141 141 ILE HB H 1.803 0.020 1 1618 141 141 ILE HG12 H 1.256 0.020 2 1619 141 141 ILE HG13 H 1.304 0.020 2 1620 141 141 ILE HG2 H 0.716 0.020 1 1621 141 141 ILE HD1 H 0.621 0.020 1 1622 141 141 ILE C C 173.910 0.300 1 1623 141 141 ILE CA C 58.011 0.300 1 1624 141 141 ILE CB C 39.216 0.300 1 1625 141 141 ILE CG1 C 27.004 0.300 1 1626 141 141 ILE CG2 C 18.489 0.300 1 1627 141 141 ILE CD1 C 12.567 0.300 1 1628 141 141 ILE N N 120.909 0.300 1 1629 142 142 PHE H H 9.409 0.020 1 1630 142 142 PHE HA H 4.922 0.020 1 1631 142 142 PHE HB2 H 2.920 0.020 2 1632 142 142 PHE HB3 H 2.984 0.020 2 1633 142 142 PHE HD1 H 6.998 0.020 1 1634 142 142 PHE HD2 H 6.998 0.020 1 1635 142 142 PHE HE1 H 7.135 0.020 1 1636 142 142 PHE HE2 H 7.135 0.020 1 1637 142 142 PHE C C 174.680 0.300 1 1638 142 142 PHE CA C 55.945 0.300 1 1639 142 142 PHE CB C 39.502 0.300 1 1640 142 142 PHE CD1 C 132.875 0.300 1 1641 142 142 PHE CD2 C 132.875 0.300 1 1642 142 142 PHE CE1 C 133.619 0.300 1 1643 142 142 PHE CE2 C 133.619 0.300 1 1644 142 142 PHE N N 126.822 0.300 1 1645 143 143 VAL H H 9.144 0.020 1 1646 143 143 VAL HA H 4.933 0.020 1 1647 143 143 VAL HB H 1.914 0.020 1 1648 143 143 VAL HG1 H 0.838 0.020 2 1649 143 143 VAL HG2 H 0.708 0.020 2 1650 143 143 VAL C C 174.780 0.300 1 1651 143 143 VAL CA C 61.405 0.300 1 1652 143 143 VAL CB C 33.646 0.300 1 1653 143 143 VAL CG1 C 21.850 0.300 1 1654 143 143 VAL CG2 C 21.621 0.300 1 1655 143 143 VAL N N 123.851 0.300 1 1656 144 144 ALA H H 9.118 0.020 1 1657 144 144 ALA HA H 5.294 0.020 1 1658 144 144 ALA HB H 1.064 0.020 1 1659 144 144 ALA C C 175.610 0.300 1 1660 144 144 ALA CA C 49.900 0.300 1 1661 144 144 ALA CB C 22.300 0.300 1 1662 144 144 ALA N N 131.119 0.300 1 1663 145 145 THR H H 8.679 0.020 1 1664 145 145 THR HA H 4.938 0.020 1 1665 145 145 THR HB H 4.059 0.020 1 1666 145 145 THR HG2 H 1.417 0.020 1 1667 145 145 THR C C 174.760 0.300 1 1668 145 145 THR CA C 62.558 0.300 1 1669 145 145 THR CB C 70.446 0.300 1 1670 145 145 THR CG2 C 22.304 0.300 1 1671 145 145 THR N N 118.944 0.300 1 1672 146 146 GLU H H 9.219 0.020 1 1673 146 146 GLU HA H 4.138 0.020 1 1674 146 146 GLU HB2 H 1.871 0.020 1 1675 146 146 GLU HG2 H 2.020 0.020 2 1676 146 146 GLU HG3 H 2.160 0.020 2 1677 146 146 GLU C C 175.630 0.300 1 1678 146 146 GLU CA C 57.674 0.300 1 1679 146 146 GLU CB C 30.532 0.300 1 1680 146 146 GLU CG C 36.026 0.300 1 1681 146 146 GLU N N 128.177 0.300 1 1682 147 147 VAL H H 8.188 0.020 1 1683 147 147 VAL HA H 4.238 0.020 1 1684 147 147 VAL HB H 1.853 0.020 1 1685 147 147 VAL HG1 H 0.903 0.020 2 1686 147 147 VAL HG2 H 0.774 0.020 2 1687 147 147 VAL C C 174.650 0.300 1 1688 147 147 VAL CA C 61.153 0.300 1 1689 147 147 VAL CB C 33.945 0.300 1 1690 147 147 VAL CG1 C 21.766 0.300 1 1691 147 147 VAL CG2 C 21.158 0.300 1 1692 147 147 VAL N N 124.611 0.300 1 1693 148 148 LYS H H 8.059 0.020 1 1694 148 148 LYS HA H 4.156 0.020 1 1695 148 148 LYS HB2 H 1.662 0.020 2 1696 148 148 LYS HB3 H 1.797 0.020 2 1697 148 148 LYS HG2 H 1.365 0.020 1 1698 148 148 LYS HG3 H 1.365 0.020 1 1699 148 148 LYS HD2 H 1.635 0.020 1 1700 148 148 LYS HD3 H 1.635 0.020 1 1701 148 148 LYS HE2 H 2.948 0.020 1 1702 148 148 LYS HE3 H 2.948 0.020 1 1703 148 148 LYS C C 177.180 0.300 1 1704 148 148 LYS CA C 57.708 0.300 1 1705 148 148 LYS CB C 33.941 0.300 1 1706 148 148 LYS CG C 25.242 0.300 1 1707 148 148 LYS CD C 29.200 0.300 1 1708 148 148 LYS CE C 42.520 0.300 1 1709 148 148 LYS N N 130.248 0.300 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_4 stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 JPT H7 H 5.130 0.020 1 2 1 1 JPT H12 H 7.130 0.020 1 3 1 1 JPT H13 H 6.830 0.020 1 4 1 1 JPT H61 H 4.440 0.020 1 5 1 1 JPT H62 H 4.440 0.020 1 6 1 1 JPT H2 H 6.510 0.020 1 stop_ save_