data_27612 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR study of non-structural proteins - 1H, 13C, 15N resonance assignment of macro domain from Mayaro virus (MAYV) in complex with ADP-ribose ; _BMRB_accession_number 27612 _BMRB_flat_file_name bmr27612.str _Entry_type original _Submission_date 2018-09-14 _Accession_date 2018-09-14 _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 Tsika Aikaterini C. . 2 Melekis Efstathios . . 3 Coutard Bruno . . 4 Bentrop Detlef . . 5 Spyroulias Georgios A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 752 "13C chemical shifts" 456 "15N chemical shifts" 140 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-06-07 update BMRB 'update entry citation' 2019-05-24 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 30043 'Mayaro virus macro domain' stop_ _Original_release_date 2018-09-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Deciphering the Nucleotide and RNA Binding Selectivity of the Mayaro Virus Macro Domain. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30998933 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tsika Aikaterini C. . 2 Melekis Efstathios . . 3 Tsatsouli Sofia-Antigoni . . 4 Papageorgiou Nicolas . . 5 Mate Maria J. . 6 Canard Bruno . . 7 Coutard Bruno . . 8 Bentrop Detlef . . 9 Spyroulias Georgios A. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 431 _Journal_issue 12 _Journal_ISSN 1089-8638 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2283 _Page_last 2297 _Year 2019 _Details . loop_ _Keyword ADP-ribose 'Mayaro virus' NMR RNA 'macro domain' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MAYV macro domain in complex with ADP-ribose' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 1 $MAYV_macro_domain 2 $entity_APR stop_ _System_molecular_weight 18676.77 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MAYV_macro_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MAYV_macro_domain _Molecular_mass 18117.46 _Mol_thiol_state 'all free' loop_ _Biological_function 'Part of the nsP3, part of the viral replication machinery, ADP-r binding protein, RNA binding protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 166 _Mol_residue_sequence ; MAPAYTVKRADIATAIEDAV VNAANHRGQVGDGVCRAVAR KWPQAFRNAATPVGTAKTVK CDETYIIHAVGPNFNNTSEA EGDRDLAAAYRAVAAEINRL SISSVAIPLLSTGIFSAGKD RVHQSLSHLLAAMDTTEARV TIYCRDKTWEQKIKTVLQNR HHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 ALA 3 2 PRO 4 3 ALA 5 4 TYR 6 5 THR 7 6 VAL 8 7 LYS 9 8 ARG 10 9 ALA 11 10 ASP 12 11 ILE 13 12 ALA 14 13 THR 15 14 ALA 16 15 ILE 17 16 GLU 18 17 ASP 19 18 ALA 20 19 VAL 21 20 VAL 22 21 ASN 23 22 ALA 24 23 ALA 25 24 ASN 26 25 HIS 27 26 ARG 28 27 GLY 29 28 GLN 30 29 VAL 31 30 GLY 32 31 ASP 33 32 GLY 34 33 VAL 35 34 CYS 36 35 ARG 37 36 ALA 38 37 VAL 39 38 ALA 40 39 ARG 41 40 LYS 42 41 TRP 43 42 PRO 44 43 GLN 45 44 ALA 46 45 PHE 47 46 ARG 48 47 ASN 49 48 ALA 50 49 ALA 51 50 THR 52 51 PRO 53 52 VAL 54 53 GLY 55 54 THR 56 55 ALA 57 56 LYS 58 57 THR 59 58 VAL 60 59 LYS 61 60 CYS 62 61 ASP 63 62 GLU 64 63 THR 65 64 TYR 66 65 ILE 67 66 ILE 68 67 HIS 69 68 ALA 70 69 VAL 71 70 GLY 72 71 PRO 73 72 ASN 74 73 PHE 75 74 ASN 76 75 ASN 77 76 THR 78 77 SER 79 78 GLU 80 79 ALA 81 80 GLU 82 81 GLY 83 82 ASP 84 83 ARG 85 84 ASP 86 85 LEU 87 86 ALA 88 87 ALA 89 88 ALA 90 89 TYR 91 90 ARG 92 91 ALA 93 92 VAL 94 93 ALA 95 94 ALA 96 95 GLU 97 96 ILE 98 97 ASN 99 98 ARG 100 99 LEU 101 100 SER 102 101 ILE 103 102 SER 104 103 SER 105 104 VAL 106 105 ALA 107 106 ILE 108 107 PRO 109 108 LEU 110 109 LEU 111 110 SER 112 111 THR 113 112 GLY 114 113 ILE 115 114 PHE 116 115 SER 117 116 ALA 118 117 GLY 119 118 LYS 120 119 ASP 121 120 ARG 122 121 VAL 123 122 HIS 124 123 GLN 125 124 SER 126 125 LEU 127 126 SER 128 127 HIS 129 128 LEU 130 129 LEU 131 130 ALA 132 131 ALA 133 132 MET 134 133 ASP 135 134 THR 136 135 THR 137 136 GLU 138 137 ALA 139 138 ARG 140 139 VAL 141 140 THR 142 141 ILE 143 142 TYR 144 143 CYS 145 144 ARG 146 145 ASP 147 146 LYS 148 147 THR 149 148 TRP 150 149 GLU 151 150 GLN 152 151 LYS 153 152 ILE 154 153 LYS 155 154 THR 156 155 VAL 157 156 LEU 158 157 GLN 159 158 ASN 160 159 ARG 161 160 HIS 162 161 HIS 163 162 HIS 164 163 HIS 165 164 HIS 166 165 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_APR _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_APR (ADENOSINE-5-DIPHOSPHORIBOSE)" _BMRB_code APR _PDB_code APR _Molecular_mass 559.316 _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 N1 N1 N . 0 . ? C2 C2 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? N6 N6 N . 0 . ? N7 N7 N . 0 . ? C8 C8 C . 0 . ? N9 N9 N . 0 . ? C1' C1' C . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? O4' O4' O . 0 . ? C4' C4' C . 0 . ? C5' C5' C . 0 . ? O5' O5' O . 0 . ? PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O3A O3A O . 0 . ? PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? O5D O5D O . 0 . ? C5D C5D C . 0 . ? O4D O4D O . 0 . ? O1D O1D O . 0 . ? C1D C1D C . 0 . ? O2D O2D O . 0 . ? C2D C2D C . 0 . ? O3D O3D O . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? H2 H2 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H8 H8 H . 0 . ? H'1 H'1 H . 0 . ? H'2 H'2 H . 0 . ? HO'2 HO'2 H . 0 . ? H'3 H'3 H . 0 . ? HO'3 HO'3 H . 0 . ? H'4 H'4 H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? HOA2 HOA2 H . 0 . ? HOB2 HOB2 H . 0 . ? H5R1 H5R1 H . 0 . ? H5R2 H5R2 H . 0 . ? HOR1 HOR1 H . 0 . ? HR'1 HR'1 H . 0 . ? HOR2 HOR2 H . 0 . ? HR'2 HR'2 H . 0 . ? HOR3 HOR3 H . 0 . ? HR'3 HR'3 H . 0 . ? HR'4 HR'4 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 N1 C2 ? ? DOUB N1 C6 ? ? DOUB C2 N3 ? ? SING C2 H2 ? ? SING N3 C4 ? ? DOUB C4 C5 ? ? SING C4 N9 ? ? SING C5 C6 ? ? SING C5 N7 ? ? SING C6 N6 ? ? SING N6 H61 ? ? SING N6 H62 ? ? DOUB N7 C8 ? ? SING C8 N9 ? ? SING C8 H8 ? ? SING N9 C1' ? ? SING C1' C2' ? ? SING C1' O4' ? ? SING C1' H'1 ? ? SING C2' O2' ? ? SING C2' C3' ? ? SING C2' H'2 ? ? SING O2' HO'2 ? ? SING C3' O3' ? ? SING C3' C4' ? ? SING C3' H'3 ? ? SING O3' HO'3 ? ? SING O4' C4' ? ? SING C4' C5' ? ? SING C4' H'4 ? ? SING C5' O5' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING O5' PA ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O3A ? ? SING O2A HOA2 ? ? SING O3A PB ? ? DOUB PB O1B ? ? SING PB O2B ? ? SING PB O5D ? ? SING O2B HOB2 ? ? SING O5D C5D ? ? SING C5D C4D ? ? SING C5D H5R1 ? ? SING C5D H5R2 ? ? SING O4D C1D ? ? SING O4D C4D ? ? SING O1D C1D ? ? SING O1D HOR1 ? ? SING C1D C2D ? ? SING C1D HR'1 ? ? SING O2D C2D ? ? SING O2D HOR2 ? ? SING C2D C3D ? ? SING C2D HR'2 ? ? SING O3D C3D ? ? SING O3D HOR3 ? ? SING C3D C4D ? ? SING C3D HR'3 ? ? SING C4D HR'4 ? ? 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 $MAYV_macro_domain 'Mayaro Virus' 59301 Viruses . Mayaro Virus TRVL4675 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $MAYV_macro_domain 'recombinant technology' . Escherichia coli 'Rosetta 2' 'pLysS DE3' pDest14 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MAYV_macro_domain 0.4 mM '[U-99% 15N]' $entity_APR 1.6 mM 'natural abundance' HEPES 10 mM 'natural abundance' NaCl 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MAYV_macro_domain 0.6 mM '[U-99% 13C; U-99% 15N]' $entity_APR 1.2 mM 'natural abundance' HEPES 10 mM 'natural abundance' NaCl 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance HD- III HD' _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNHA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 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' 20 . mM pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0.00 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNHA' '3D 1H-15N NOESY' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' '2D 1H-13C HSQC' '3D HBHA(CO)NH' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 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 2 3 PRO HA H 4.250 0.020 1 2 2 3 PRO HB2 H 1.930 0.020 2 3 2 3 PRO HB3 H 1.044 0.020 2 4 2 3 PRO HG2 H 2.216 0.020 2 5 2 3 PRO HG3 H 1.629 0.020 2 6 2 3 PRO HD2 H 3.968 0.020 2 7 2 3 PRO HD3 H 3.622 0.020 2 8 2 3 PRO CA C 62.849 0.3 1 9 2 3 PRO CB C 32.894 0.3 1 10 2 3 PRO CG C 26.822 0.3 1 11 2 3 PRO CD C 50.001 0.3 1 12 3 4 ALA H H 7.461 0.020 1 13 3 4 ALA HA H 4.638 0.020 1 14 3 4 ALA HB H 1.252 0.020 1 15 3 4 ALA CA C 50.680 0.3 1 16 3 4 ALA CB C 21.166 0.3 1 17 3 4 ALA N N 122.582 0.3 1 18 4 5 TYR H H 8.642 0.020 1 19 4 5 TYR HA H 5.637 0.020 1 20 4 5 TYR HB2 H 2.706 0.020 1 21 4 5 TYR HB3 H 2.706 0.020 1 22 4 5 TYR CA C 57.821 0.3 1 23 4 5 TYR CB C 43.019 0.3 1 24 4 5 TYR N N 121.994 0.3 1 25 5 6 THR H H 8.880 0.020 1 26 5 6 THR HA H 4.541 0.020 1 27 5 6 THR HB H 4.122 0.020 1 28 5 6 THR CA C 60.760 0.3 1 29 5 6 THR CB C 72.348 0.3 1 30 5 6 THR N N 116.318 0.3 1 31 6 7 VAL H H 8.441 0.020 1 32 6 7 VAL HA H 5.264 0.020 1 33 6 7 VAL HB H 1.834 0.020 1 34 6 7 VAL HG1 H 0.952 0.020 1 35 6 7 VAL HG2 H 0.899 0.020 1 36 6 7 VAL CA C 59.300 0.3 1 37 6 7 VAL CB C 34.687 0.3 1 38 6 7 VAL CG1 C 20.472 0.3 1 39 6 7 VAL CG2 C 23.138 0.3 1 40 6 7 VAL N N 121.189 0.3 1 41 7 8 LYS H H 9.064 0.020 1 42 7 8 LYS HA H 4.358 0.020 1 43 7 8 LYS HB2 H 0.910 0.020 2 44 7 8 LYS HB3 H 0.756 0.020 2 45 7 8 LYS HG2 H 0.976 0.020 1 46 7 8 LYS HG3 H 0.976 0.020 1 47 7 8 LYS HD2 H 1.439 0.020 1 48 7 8 LYS HD3 H 1.439 0.020 1 49 7 8 LYS HE2 H 2.970 0.020 2 50 7 8 LYS HE3 H 2.818 0.020 2 51 7 8 LYS CA C 54.866 0.3 1 52 7 8 LYS CB C 36.228 0.3 1 53 7 8 LYS CG C 24.914 0.3 1 54 7 8 LYS CD C 29.211 0.3 1 55 7 8 LYS CE C 41.916 0.3 1 56 7 8 LYS N N 129.851 0.3 1 57 8 9 ARG H H 8.490 0.020 1 58 8 9 ARG HA H 5.161 0.020 1 59 8 9 ARG HB2 H 1.920 0.020 2 60 8 9 ARG HB3 H 0.967 0.020 2 61 8 9 ARG HG2 H 1.111 0.020 1 62 8 9 ARG HG3 H 1.111 0.020 1 63 8 9 ARG HD2 H 3.039 0.020 1 64 8 9 ARG HD3 H 3.039 0.020 1 65 8 9 ARG CA C 53.503 0.3 1 66 8 9 ARG CB C 29.561 0.3 1 67 8 9 ARG CG C 27.806 0.3 1 68 8 9 ARG CD C 42.823 0.3 1 69 8 9 ARG N N 128.509 0.3 1 70 9 10 ALA H H 8.267 0.020 1 71 9 10 ALA HA H 4.421 0.020 1 72 9 10 ALA HB H 1.376 0.020 1 73 9 10 ALA CA C 50.958 0.3 1 74 9 10 ALA CB C 22.118 0.3 1 75 9 10 ALA N N 128.475 0.3 1 76 10 11 ASP H H 8.335 0.020 1 77 10 11 ASP HA H 5.038 0.020 1 78 10 11 ASP HB2 H 2.810 0.020 2 79 10 11 ASP HB3 H 2.682 0.020 2 80 10 11 ASP CA C 53.389 0.3 1 81 10 11 ASP CB C 41.908 0.3 1 82 10 11 ASP N N 117.595 0.3 1 83 11 12 ILE HA H 3.578 0.020 1 84 11 12 ILE HB H 1.314 0.020 1 85 11 12 ILE HG12 H 0.485 0.020 2 86 11 12 ILE HG13 H 0.399 0.020 2 87 11 12 ILE HG2 H 0.607 0.020 1 88 11 12 ILE HD1 H 0.412 0.020 1 89 11 12 ILE CA C 64.355 0.3 1 90 11 12 ILE CB C 38.942 0.3 1 91 11 12 ILE CG1 C 29.341 0.3 1 92 11 12 ILE CG2 C 16.776 0.3 1 93 11 12 ILE CD1 C 13.891 0.3 1 94 12 13 ALA H H 8.555 0.020 1 95 12 13 ALA HA H 4.178 0.020 1 96 12 13 ALA HB H 1.309 0.020 1 97 12 13 ALA CA C 53.914 0.3 1 98 12 13 ALA CB C 18.854 0.3 1 99 12 13 ALA N N 123.467 0.3 1 100 13 14 THR H H 8.249 0.020 1 101 13 14 THR HA H 4.347 0.020 1 102 13 14 THR HB H 4.542 0.020 1 103 13 14 THR HG2 H 1.342 0.020 1 104 13 14 THR CA C 61.393 0.3 1 105 13 14 THR CB C 70.046 0.3 1 106 13 14 THR CG2 C 20.931 0.3 1 107 13 14 THR N N 108.314 0.3 1 108 14 15 ALA H H 7.716 0.020 1 109 14 15 ALA HA H 4.495 0.020 1 110 14 15 ALA HB H 1.444 0.020 1 111 14 15 ALA CA C 54.271 0.3 1 112 14 15 ALA CB C 19.983 0.3 1 113 14 15 ALA N N 126.508 0.3 1 114 15 16 ILE H H 6.945 0.020 1 115 15 16 ILE HA H 4.616 0.020 1 116 15 16 ILE HB H 2.185 0.020 1 117 15 16 ILE HG12 H 1.181 0.020 1 118 15 16 ILE HG13 H 1.181 0.020 1 119 15 16 ILE HG2 H 0.997 0.020 1 120 15 16 ILE HD1 H 0.858 0.020 1 121 15 16 ILE CA C 60.184 0.3 1 122 15 16 ILE CB C 38.638 0.3 1 123 15 16 ILE CG1 C 25.924 0.3 1 124 15 16 ILE CG2 C 18.447 0.3 1 125 15 16 ILE CD1 C 14.086 0.3 1 126 15 16 ILE N N 113.811 0.3 1 127 16 17 GLU H H 8.338 0.020 1 128 16 17 GLU HA H 4.021 0.020 1 129 16 17 GLU HB2 H 2.112 0.020 1 130 16 17 GLU HB3 H 2.112 0.020 1 131 16 17 GLU HG2 H 2.563 0.020 2 132 16 17 GLU HG3 H 2.281 0.020 2 133 16 17 GLU CA C 59.020 0.3 1 134 16 17 GLU CB C 30.444 0.3 1 135 16 17 GLU CG C 39.089 0.3 1 136 16 17 GLU N N 124.624 0.3 1 137 17 18 ASP H H 7.880 0.020 1 138 17 18 ASP HA H 4.404 0.020 1 139 17 18 ASP HB2 H 2.962 0.020 1 140 17 18 ASP HB3 H 2.962 0.020 1 141 17 18 ASP CA C 57.051 0.3 1 142 17 18 ASP CB C 42.190 0.3 1 143 17 18 ASP N N 119.618 0.3 1 144 18 19 ALA H H 7.612 0.020 1 145 18 19 ALA HA H 5.675 0.020 1 146 18 19 ALA HB H 1.294 0.020 1 147 18 19 ALA CA C 49.028 0.3 1 148 18 19 ALA CB C 24.143 0.3 1 149 18 19 ALA N N 117.982 0.3 1 150 19 20 VAL H H 8.609 0.020 1 151 19 20 VAL HA H 4.416 0.020 1 152 19 20 VAL HB H 1.247 0.020 1 153 19 20 VAL HG1 H 0.496 0.020 1 154 19 20 VAL HG2 H 0.444 0.020 1 155 19 20 VAL CA C 60.916 0.3 1 156 19 20 VAL CB C 35.042 0.3 1 157 19 20 VAL CG1 C 20.266 0.3 1 158 19 20 VAL N N 122.627 0.3 1 159 20 21 VAL H H 8.608 0.020 1 160 20 21 VAL HA H 4.636 0.020 1 161 20 21 VAL HB H 2.240 0.020 1 162 20 21 VAL HG1 H 0.869 0.020 1 163 20 21 VAL HG2 H 0.881 0.020 1 164 20 21 VAL CA C 60.136 0.3 1 165 20 21 VAL CB C 32.658 0.3 1 166 20 21 VAL CG1 C 22.960 0.3 1 167 20 21 VAL CG2 C 21.166 0.3 1 168 20 21 VAL N N 128.205 0.3 1 169 21 22 ASN H H 8.508 0.020 1 170 21 22 ASN HA H 4.599 0.020 1 171 21 22 ASN HB2 H 2.440 0.020 2 172 21 22 ASN HB3 H 1.901 0.020 2 173 21 22 ASN CA C 50.972 0.3 1 174 21 22 ASN CB C 41.116 0.3 1 175 21 22 ASN N N 122.407 0.3 1 176 22 23 ALA H H 5.714 0.020 1 177 22 23 ALA HA H 4.574 0.020 1 178 22 23 ALA HB H 1.414 0.020 1 179 22 23 ALA CA C 51.882 0.3 1 180 22 23 ALA CB C 17.317 0.3 1 181 22 23 ALA N N 131.142 0.3 1 182 23 24 ALA H H 8.577 0.020 1 183 23 24 ALA HA H 4.568 0.020 1 184 23 24 ALA HB H 1.418 0.020 1 185 23 24 ALA CA C 51.555 0.3 1 186 23 24 ALA CB C 23.430 0.3 1 187 23 24 ALA N N 130.820 0.3 1 188 24 25 ASN H H 7.057 0.020 1 189 24 25 ASN HA H 5.644 0.020 1 190 24 25 ASN HB2 H 3.353 0.020 1 191 24 25 ASN HB3 H 3.353 0.020 1 192 24 25 ASN CA C 50.886 0.3 1 193 24 25 ASN CB C 43.317 0.3 1 194 24 25 ASN N N 108.200 0.3 1 195 25 26 HIS HA H 5.203 0.020 1 196 25 26 HIS HB2 H 3.503 0.020 1 197 25 26 HIS HB3 H 3.503 0.020 1 198 25 26 HIS CA C 58.129 0.3 1 199 25 26 HIS CB C 30.475 0.3 1 200 26 27 ARG H H 7.025 0.020 1 201 26 27 ARG HA H 4.152 0.020 1 202 26 27 ARG HB2 H 1.777 0.020 1 203 26 27 ARG HB3 H 1.777 0.020 1 204 26 27 ARG HG2 H 0.997 0.020 2 205 26 27 ARG HG3 H 0.716 0.020 2 206 26 27 ARG HD2 H 3.025 0.020 1 207 26 27 ARG HD3 H 3.025 0.020 1 208 26 27 ARG CA C 55.418 0.3 1 209 26 27 ARG CB C 29.953 0.3 1 210 26 27 ARG CG C 26.760 0.3 1 211 26 27 ARG CD C 42.666 0.3 1 212 26 27 ARG N N 117.714 0.3 1 213 27 28 GLY H H 7.585 0.020 1 214 27 28 GLY HA2 H 3.929 0.020 2 215 27 28 GLY HA3 H 3.555 0.020 2 216 27 28 GLY CA C 46.060 0.3 1 217 27 28 GLY N N 110.060 0.3 1 218 28 29 GLN H H 8.179 0.020 1 219 28 29 GLN HA H 4.383 0.020 1 220 28 29 GLN HB2 H 1.880 0.020 2 221 28 29 GLN HB3 H 1.747 0.020 2 222 28 29 GLN HG2 H 2.164 0.020 2 223 28 29 GLN HG3 H 2.062 0.020 2 224 28 29 GLN CA C 54.256 0.3 1 225 28 29 GLN CB C 30.760 0.3 1 226 28 29 GLN CG C 33.822 0.3 1 227 28 29 GLN N N 117.745 0.3 1 228 29 30 VAL H H 8.767 0.020 1 229 29 30 VAL HA H 3.327 0.020 1 230 29 30 VAL HB H 1.896 0.020 1 231 29 30 VAL HG1 H 0.702 0.020 1 232 29 30 VAL HG2 H 0.998 0.020 1 233 29 30 VAL CA C 64.192 0.3 1 234 29 30 VAL CB C 28.663 0.3 1 235 29 30 VAL CG1 C 16.934 0.3 1 236 29 30 VAL CG2 C 13.949 0.3 1 237 29 30 VAL N N 125.587 0.3 1 238 30 31 GLY H H 7.637 0.020 1 239 30 31 GLY HA2 H 3.808 0.020 2 240 30 31 GLY HA3 H 3.754 0.020 2 241 30 31 GLY CA C 44.205 0.3 1 242 30 31 GLY N N 121.946 0.3 1 243 31 32 ASP H H 8.285 0.020 1 244 31 32 ASP HA H 4.965 0.020 1 245 31 32 ASP HB2 H 2.425 0.020 1 246 31 32 ASP HB3 H 2.425 0.020 1 247 31 32 ASP CA C 54.520 0.3 1 248 31 32 ASP CB C 41.685 0.3 1 249 31 32 ASP N N 121.424 0.3 1 250 32 33 GLY H H 7.481 0.020 1 251 32 33 GLY HA2 H 4.573 0.020 1 252 32 33 GLY HA3 H 4.573 0.020 1 253 32 33 GLY CA C 44.043 0.3 1 254 32 33 GLY N N 109.816 0.3 1 255 33 34 VAL H H 10.811 0.020 1 256 33 34 VAL HA H 3.521 0.020 1 257 33 34 VAL HB H 1.604 0.020 1 258 33 34 VAL HG1 H 0.197 0.020 1 259 33 34 VAL CA C 65.686 0.3 1 260 33 34 VAL CB C 32.093 0.3 1 261 33 34 VAL CG1 C 22.333 0.3 1 262 33 34 VAL CG2 C 21.583 0.3 1 263 33 34 VAL N N 132.746 0.3 1 264 34 35 CYS H H 8.738 0.020 1 265 34 35 CYS HA H 4.420 0.020 1 266 34 35 CYS HB2 H 2.221 0.020 1 267 34 35 CYS CA C 56.633 0.3 1 268 34 35 CYS CB C 37.171 0.3 1 269 34 35 CYS N N 119.062 0.3 1 270 35 36 ARG H H 7.814 0.020 1 271 35 36 ARG HA H 3.717 0.020 1 272 35 36 ARG HB2 H 2.377 0.020 2 273 35 36 ARG HB3 H 1.950 0.020 2 274 35 36 ARG HG2 H 1.664 0.020 1 275 35 36 ARG HG3 H 1.664 0.020 1 276 35 36 ARG HD2 H 3.038 0.020 1 277 35 36 ARG HD3 H 3.038 0.020 1 278 35 36 ARG CA C 59.398 0.3 1 279 35 36 ARG CB C 29.274 0.3 1 280 35 36 ARG CG C 26.319 0.3 1 281 35 36 ARG CD C 43.025 0.3 1 282 35 36 ARG N N 124.166 0.3 1 283 36 37 ALA H H 7.217 0.020 1 284 36 37 ALA HA H 4.197 0.020 1 285 36 37 ALA HB H 1.771 0.020 1 286 36 37 ALA CA C 54.520 0.3 1 287 36 37 ALA CB C 19.959 0.3 1 288 36 37 ALA N N 122.399 0.3 1 289 37 38 VAL HA H 3.969 0.020 1 290 37 38 VAL HB H 2.242 0.020 1 291 37 38 VAL HG1 H 0.908 0.020 1 292 37 38 VAL HG2 H 1.061 0.020 1 293 37 38 VAL CA C 66.122 0.3 1 294 37 38 VAL CB C 31.732 0.3 1 295 37 38 VAL CG1 C 23.212 0.3 1 296 37 38 VAL CG2 C 21.636 0.3 1 297 38 39 ALA H H 8.668 0.020 1 298 38 39 ALA HA H 4.023 0.020 1 299 38 39 ALA HB H 1.058 0.020 1 300 38 39 ALA CA C 54.707 0.3 1 301 38 39 ALA CB C 18.598 0.3 1 302 38 39 ALA N N 121.400 0.3 1 303 39 40 ARG H H 7.323 0.020 1 304 39 40 ARG HA H 3.982 0.020 1 305 39 40 ARG HB2 H 1.904 0.020 1 306 39 40 ARG HB3 H 1.904 0.020 1 307 39 40 ARG HG2 H 1.701 0.020 2 308 39 40 ARG HG3 H 1.540 0.020 2 309 39 40 ARG HD2 H 3.178 0.020 1 310 39 40 ARG HD3 H 3.178 0.020 1 311 39 40 ARG CA C 58.393 0.3 1 312 39 40 ARG CB C 29.920 0.3 1 313 39 40 ARG CG C 27.202 0.3 1 314 39 40 ARG CD C 43.459 0.3 1 315 39 40 ARG N N 116.459 0.3 1 316 40 41 LYS H H 7.037 0.020 1 317 40 41 LYS HA H 3.961 0.020 1 318 40 41 LYS HB2 H 1.105 0.020 2 319 40 41 LYS HB3 H 0.921 0.020 2 320 40 41 LYS HG2 H -0.041 0.020 2 321 40 41 LYS HG3 H -0.107 0.020 2 322 40 41 LYS HD2 H 0.921 0.020 1 323 40 41 LYS HD3 H 0.921 0.020 1 324 40 41 LYS HE2 H 2.471 0.020 2 325 40 41 LYS HE3 H 2.596 0.020 2 326 40 41 LYS CA C 56.768 0.3 1 327 40 41 LYS CB C 33.020 0.3 1 328 40 41 LYS CG C 22.826 0.3 1 329 40 41 LYS CD C 27.828 0.3 1 330 40 41 LYS CE C 41.949 0.3 1 331 40 41 LYS N N 119.444 0.3 1 332 41 42 TRP H H 8.773 0.020 1 333 41 42 TRP HA H 5.145 0.020 1 334 41 42 TRP HB2 H 3.208 0.020 1 335 41 42 TRP HB3 H 3.208 0.020 1 336 41 42 TRP CA C 56.462 0.3 1 337 41 42 TRP CB C 42.306 0.3 1 338 41 42 TRP N N 118.546 0.3 1 339 42 43 PRO HA H 4.599 0.020 1 340 42 43 PRO HB2 H 2.007 0.020 2 341 42 43 PRO HB3 H 2.526 0.020 2 342 42 43 PRO HG2 H 2.101 0.020 1 343 42 43 PRO HG3 H 2.101 0.020 1 344 42 43 PRO HD2 H 3.696 0.020 2 345 42 43 PRO HD3 H 3.238 0.020 2 346 42 43 PRO CA C 65.563 0.3 1 347 42 43 PRO CB C 31.179 0.3 1 348 42 43 PRO CG C 27.410 0.3 1 349 42 43 PRO CD C 49.861 0.3 1 350 43 44 GLN H H 9.261 0.020 1 351 43 44 GLN HA H 4.365 0.020 1 352 43 44 GLN HB2 H 2.270 0.020 2 353 43 44 GLN HB3 H 2.164 0.020 2 354 43 44 GLN HG2 H 2.592 0.020 2 355 43 44 GLN HG3 H 2.452 0.020 2 356 43 44 GLN CA C 57.209 0.3 1 357 43 44 GLN CB C 27.283 0.3 1 358 43 44 GLN CG C 33.728 0.3 1 359 43 44 GLN N N 117.517 0.3 1 360 44 45 ALA H H 8.469 0.020 1 361 44 45 ALA HA H 3.960 0.020 1 362 44 45 ALA HB H 1.340 0.020 1 363 44 45 ALA CA C 53.609 0.3 1 364 44 45 ALA CB C 18.691 0.3 1 365 44 45 ALA N N 122.857 0.3 1 366 45 46 PHE HA H 4.003 0.020 1 367 45 46 PHE HB2 H 3.313 0.020 2 368 45 46 PHE HB3 H 2.804 0.020 2 369 45 46 PHE CA C 58.559 0.3 1 370 45 46 PHE CB C 37.737 0.3 1 371 46 47 ARG H H 6.917 0.020 1 372 46 47 ARG HA H 4.178 0.020 1 373 46 47 ARG HB2 H 1.777 0.020 1 374 46 47 ARG HB3 H 1.777 0.020 1 375 46 47 ARG HG2 H 1.629 0.020 2 376 46 47 ARG HG3 H 1.717 0.020 2 377 46 47 ARG HD2 H 2.888 0.020 2 378 46 47 ARG HD3 H 3.270 0.020 2 379 46 47 ARG CA C 57.359 0.3 1 380 46 47 ARG CB C 30.092 0.3 1 381 46 47 ARG CG C 27.027 0.3 1 382 46 47 ARG CD C 43.348 0.3 1 383 46 47 ARG N N 122.935 0.3 1 384 47 48 ASN HA H 4.536 0.020 1 385 47 48 ASN HB2 H 2.874 0.020 2 386 47 48 ASN HB3 H 2.675 0.020 2 387 47 48 ASN CA C 53.633 0.3 1 388 47 48 ASN CB C 37.501 0.3 1 389 48 49 ALA H H 7.685 0.020 1 390 48 49 ALA HA H 3.768 0.020 1 391 48 49 ALA HB H 0.514 0.020 1 392 48 49 ALA CA C 52.671 0.3 1 393 48 49 ALA CB C 18.700 0.3 1 394 48 49 ALA N N 121.262 0.3 1 395 49 50 ALA H H 7.593 0.020 1 396 49 50 ALA HA H 3.421 0.020 1 397 49 50 ALA HB H 1.184 0.020 1 398 49 50 ALA CA C 54.532 0.3 1 399 49 50 ALA CB C 18.581 0.3 1 400 49 50 ALA N N 121.736 0.3 1 401 50 51 THR H H 7.177 0.020 1 402 50 51 THR HA H 4.771 0.020 1 403 50 51 THR HB H 3.804 0.020 1 404 50 51 THR HG2 H 0.875 0.020 1 405 50 51 THR CA C 59.711 0.3 1 406 50 51 THR CB C 70.796 0.3 1 407 50 51 THR CG2 C 18.753 0.3 1 408 50 51 THR N N 119.475 0.3 1 409 51 52 PRO HA H 4.434 0.020 1 410 51 52 PRO HB2 H 2.306 0.020 2 411 51 52 PRO HB3 H 1.709 0.020 2 412 51 52 PRO HG2 H 1.977 0.020 2 413 51 52 PRO HG3 H 1.786 0.020 2 414 51 52 PRO HD2 H 3.817 0.020 2 415 51 52 PRO HD3 H 3.581 0.020 2 416 51 52 PRO CA C 63.004 0.3 1 417 51 52 PRO CB C 32.667 0.3 1 418 51 52 PRO CG C 27.394 0.3 1 419 51 52 PRO CD C 52.137 0.3 1 420 52 53 VAL H H 8.241 0.020 1 421 52 53 VAL HB H 1.768 0.020 1 422 52 53 VAL HG1 H 0.654 0.020 1 423 52 53 VAL HG2 H 0.904 0.020 1 424 52 53 VAL CA C 64.016 0.3 1 425 52 53 VAL CB C 31.216 0.3 1 426 52 53 VAL CG1 C 19.964 0.3 1 427 52 53 VAL CG2 C 21.638 0.3 1 428 52 53 VAL N N 121.164 0.3 1 429 53 54 GLY H H 9.385 0.020 1 430 53 54 GLY HA2 H 3.639 0.020 2 431 53 54 GLY HA3 H 4.132 0.020 2 432 53 54 GLY CA C 44.737 0.3 1 433 53 54 GLY N N 114.813 0.3 1 434 54 55 THR H H 7.433 0.020 1 435 54 55 THR HA H 4.474 0.020 1 436 54 55 THR HB H 4.251 0.020 1 437 54 55 THR HG2 H 0.878 0.020 1 438 54 55 THR CA C 59.767 0.3 1 439 54 55 THR CB C 72.358 0.3 1 440 54 55 THR CG2 C 19.168 0.3 1 441 54 55 THR N N 108.665 0.3 1 442 55 56 ALA H H 7.703 0.020 1 443 55 56 ALA HA H 5.823 0.020 1 444 55 56 ALA HB H 0.961 0.020 1 445 55 56 ALA CA C 49.896 0.3 1 446 55 56 ALA CB C 22.612 0.3 1 447 55 56 ALA N N 116.515 0.3 1 448 56 57 LYS H H 8.800 0.020 1 449 56 57 LYS HA H 4.576 0.020 1 450 56 57 LYS HB2 H 1.691 0.020 2 451 56 57 LYS HB3 H 1.577 0.020 2 452 56 57 LYS HG2 H 1.303 0.020 2 453 56 57 LYS HG3 H 1.263 0.020 2 454 56 57 LYS HD2 H 1.598 0.020 2 455 56 57 LYS HD3 H 1.528 0.020 2 456 56 57 LYS HE2 H 2.963 0.020 1 457 56 57 LYS HE3 H 2.963 0.020 1 458 56 57 LYS CA C 55.305 0.3 1 459 56 57 LYS CB C 36.141 0.3 1 460 56 57 LYS CG C 25.192 0.3 1 461 56 57 LYS CD C 29.387 0.3 1 462 56 57 LYS CE C 42.269 0.3 1 463 56 57 LYS N N 122.699 0.3 1 464 57 58 THR H H 8.665 0.020 1 465 57 58 THR HA H 4.996 0.020 1 466 57 58 THR HB H 3.696 0.020 1 467 57 58 THR HG2 H 0.935 0.020 1 468 57 58 THR CA C 63.323 0.3 1 469 57 58 THR CB C 68.079 0.3 1 470 57 58 THR CG2 C 23.446 0.3 1 471 57 58 THR N N 127.259 0.3 1 472 58 59 VAL H H 9.574 0.020 1 473 58 59 VAL HA H 4.309 0.020 1 474 58 59 VAL HB H 1.980 0.020 1 475 58 59 VAL HG1 H 0.940 0.020 1 476 58 59 VAL HG2 H 0.950 0.020 1 477 58 59 VAL CA C 60.808 0.3 1 478 58 59 VAL CB C 35.224 0.3 1 479 58 59 VAL CG1 C 20.052 0.3 1 480 58 59 VAL CG2 C 21.222 0.3 1 481 58 59 VAL N N 128.948 0.3 1 482 59 60 LYS H H 8.788 0.020 1 483 59 60 LYS HA H 4.288 0.020 1 484 59 60 LYS HB2 H 1.427 0.020 2 485 59 60 LYS HB3 H 1.764 0.020 2 486 59 60 LYS HG2 H 0.995 0.020 2 487 59 60 LYS HG3 H 0.226 0.020 2 488 59 60 LYS HD2 H 1.317 0.020 2 489 59 60 LYS HD3 H 1.252 0.020 2 490 59 60 LYS HE2 H 2.633 0.020 2 491 59 60 LYS HE3 H 2.412 0.020 2 492 59 60 LYS CA C 56.735 0.3 1 493 59 60 LYS CB C 33.655 0.3 1 494 59 60 LYS CG C 25.082 0.3 1 495 59 60 LYS CD C 29.339 0.3 1 496 59 60 LYS CE C 41.803 0.3 1 497 59 60 LYS N N 129.769 0.3 1 498 60 61 CYS H H 8.790 0.020 1 499 60 61 CYS HA H 4.504 0.020 1 500 60 61 CYS HB2 H 2.894 0.020 2 501 60 61 CYS HB3 H 2.520 0.020 2 502 60 61 CYS CA C 57.951 0.3 1 503 60 61 CYS CB C 28.882 0.3 1 504 60 61 CYS N N 129.338 0.3 1 505 61 62 ASP H H 8.800 0.020 1 506 61 62 ASP HA H 4.055 0.020 1 507 61 62 ASP HB2 H 3.123 0.020 2 508 61 62 ASP HB3 H 2.905 0.020 2 509 61 62 ASP CA C 57.059 0.3 1 510 61 62 ASP CB C 39.268 0.3 1 511 61 62 ASP N N 124.510 0.3 1 512 62 63 GLU H H 8.433 0.020 1 513 62 63 GLU HA H 4.258 0.020 1 514 62 63 GLU HB2 H 2.296 0.020 2 515 62 63 GLU HB3 H 1.832 0.020 2 516 62 63 GLU HG2 H 2.304 0.020 2 517 62 63 GLU HG3 H 2.232 0.020 2 518 62 63 GLU CA C 56.685 0.3 1 519 62 63 GLU CB C 29.386 0.3 1 520 62 63 GLU CG C 36.357 0.3 1 521 62 63 GLU N N 121.433 0.3 1 522 63 64 THR H H 7.833 0.020 1 523 63 64 THR HA H 4.401 0.020 1 524 63 64 THR HB H 3.446 0.020 1 525 63 64 THR HG2 H 0.684 0.020 1 526 63 64 THR CA C 62.685 0.3 1 527 63 64 THR CB C 71.340 0.3 1 528 63 64 THR CG2 C 20.365 0.3 1 529 63 64 THR N N 119.551 0.3 1 530 64 65 TYR H H 8.244 0.020 1 531 64 65 TYR HA H 4.425 0.020 1 532 64 65 TYR HB2 H 2.440 0.020 2 533 64 65 TYR HB3 H 2.680 0.020 2 534 64 65 TYR CA C 58.559 0.3 1 535 64 65 TYR CB C 39.200 0.3 1 536 64 65 TYR N N 125.127 0.3 1 537 65 66 ILE H H 8.621 0.020 1 538 65 66 ILE HA H 4.632 0.020 1 539 65 66 ILE HB H 1.720 0.020 1 540 65 66 ILE HG12 H 0.934 0.020 2 541 65 66 ILE HG13 H 0.636 0.020 2 542 65 66 ILE HG2 H -0.189 0.020 1 543 65 66 ILE HD1 H -0.486 0.020 1 544 65 66 ILE CA C 57.564 0.3 1 545 65 66 ILE CB C 35.598 0.3 1 546 65 66 ILE CG1 C 27.808 0.3 1 547 65 66 ILE CG2 C 16.262 0.3 1 548 65 66 ILE CD1 C 9.740 0.3 1 549 65 66 ILE N N 126.416 0.3 1 550 66 67 ILE H H 8.616 0.020 1 551 66 67 ILE HA H 4.274 0.020 1 552 66 67 ILE HB H 1.620 0.020 1 553 66 67 ILE HG12 H 1.298 0.020 2 554 66 67 ILE HG13 H 1.172 0.020 2 555 66 67 ILE HG2 H 0.655 0.020 1 556 66 67 ILE HD1 H 0.496 0.020 1 557 66 67 ILE CA C 59.711 0.3 1 558 66 67 ILE CB C 39.133 0.3 1 559 66 67 ILE CG1 C 25.340 0.3 1 560 66 67 ILE CG2 C 17.584 0.3 1 561 66 67 ILE CD1 C 13.530 0.3 1 562 66 67 ILE N N 127.763 0.3 1 563 67 68 HIS H H 9.045 0.020 1 564 67 68 HIS HA H 4.402 0.020 1 565 67 68 HIS HB2 H 3.176 0.020 2 566 67 68 HIS HB3 H 2.631 0.020 2 567 67 68 HIS CA C 56.441 0.3 1 568 67 68 HIS CB C 30.257 0.3 1 569 67 68 HIS N N 129.194 0.3 1 570 68 69 ALA HA H 5.046 0.020 1 571 68 69 ALA HB H 1.011 0.020 1 572 68 69 ALA CA C 50.187 0.3 1 573 68 69 ALA CB C 22.390 0.3 1 574 69 70 VAL H H 7.615 0.020 1 575 69 70 VAL HA H 4.391 0.020 1 576 69 70 VAL HB H 2.122 0.020 1 577 69 70 VAL HG1 H 0.556 0.020 1 578 69 70 VAL HG2 H 1.105 0.020 1 579 69 70 VAL CA C 60.321 0.3 1 580 69 70 VAL CB C 30.541 0.3 1 581 69 70 VAL CG1 C 22.070 0.3 1 582 69 70 VAL CG2 C 23.028 0.3 1 583 69 70 VAL N N 123.673 0.3 1 584 70 71 GLY H H 8.772 0.020 1 585 70 71 GLY HA2 H 3.983 0.020 2 586 70 71 GLY HA3 H 3.647 0.020 2 587 70 71 GLY CA C 43.237 0.3 1 588 70 71 GLY N N 115.356 0.3 1 589 71 72 PRO HA H 3.950 0.020 1 590 71 72 PRO HB2 H 1.854 0.020 1 591 71 72 PRO HG2 H 2.485 0.020 2 592 71 72 PRO HG3 H 1.526 0.020 2 593 71 72 PRO HD2 H 3.800 0.020 2 594 71 72 PRO HD3 H 2.706 0.020 2 595 71 72 PRO CA C 61.538 0.3 1 596 71 72 PRO CB C 32.236 0.3 1 597 71 72 PRO CG C 26.293 0.3 1 598 71 72 PRO CD C 48.175 0.3 1 599 72 73 ASN H H 7.884 0.020 1 600 72 73 ASN HA H 4.147 0.020 1 601 72 73 ASN HB2 H 2.666 0.020 2 602 72 73 ASN HB3 H 0.900 0.020 2 603 72 73 ASN CA C 50.681 0.3 1 604 72 73 ASN CB C 36.631 0.3 1 605 72 73 ASN N N 116.597 0.3 1 606 73 74 PHE H H 8.915 0.020 1 607 73 74 PHE HA H 4.179 0.020 1 608 73 74 PHE HB2 H 3.205 0.020 2 609 73 74 PHE HB3 H 3.001 0.020 2 610 73 74 PHE CA C 62.245 0.3 1 611 73 74 PHE CB C 38.074 0.3 1 612 73 74 PHE N N 123.594 0.3 1 613 74 75 ASN H H 8.080 0.020 1 614 74 75 ASN HA H 4.469 0.020 1 615 74 75 ASN HB2 H 2.647 0.020 2 616 74 75 ASN HB3 H 2.638 0.020 2 617 74 75 ASN CA C 56.313 0.3 1 618 74 75 ASN CB C 39.242 0.3 1 619 74 75 ASN N N 116.076 0.3 1 620 75 76 ASN H H 7.782 0.020 1 621 75 76 ASN HB2 H 2.809 0.020 2 622 75 76 ASN HB3 H 2.636 0.020 2 623 75 76 ASN CA C 52.423 0.3 1 624 75 76 ASN CB C 40.231 0.3 1 625 75 76 ASN N N 115.081 0.3 1 626 76 77 THR H H 7.078 0.020 1 627 76 77 THR HA H 4.607 0.020 1 628 76 77 THR HB H 3.586 0.020 1 629 76 77 THR HG2 H 0.903 0.020 1 630 76 77 THR CA C 60.485 0.3 1 631 76 77 THR CB C 70.435 0.3 1 632 76 77 THR CG2 C 17.964 0.3 1 633 76 77 THR N N 115.495 0.3 1 634 77 78 SER H H 8.234 0.020 1 635 77 78 SER HA H 4.635 0.020 1 636 77 78 SER HB2 H 4.377 0.020 2 637 77 78 SER HB3 H 4.102 0.020 2 638 77 78 SER CA C 57.658 0.3 1 639 77 78 SER CB C 65.143 0.3 1 640 77 78 SER N N 119.465 0.3 1 641 78 79 GLU H H 8.940 0.020 1 642 78 79 GLU HA H 4.285 0.020 1 643 78 79 GLU HB2 H 2.011 0.020 2 644 78 79 GLU HB3 H 2.216 0.020 2 645 78 79 GLU HG2 H 2.579 0.020 2 646 78 79 GLU HG3 H 2.506 0.020 2 647 78 79 GLU CA C 59.746 0.3 1 648 78 79 GLU CB C 28.680 0.3 1 649 78 79 GLU CG C 35.415 0.3 1 650 78 79 GLU N N 121.381 0.3 1 651 79 80 ALA H H 8.767 0.020 1 652 79 80 ALA HA H 4.265 0.020 1 653 79 80 ALA HB H 1.462 0.020 1 654 79 80 ALA CA C 55.431 0.3 1 655 79 80 ALA CB C 18.452 0.3 1 656 79 80 ALA N N 122.627 0.3 1 657 80 81 GLU H H 7.740 0.020 1 658 80 81 GLU HA H 3.835 0.020 1 659 80 81 GLU HB2 H 1.994 0.020 2 660 80 81 GLU HB3 H 1.955 0.020 2 661 80 81 GLU HG2 H 2.202 0.020 2 662 80 81 GLU HG3 H 2.126 0.020 2 663 80 81 GLU CA C 58.939 0.3 1 664 80 81 GLU CB C 29.794 0.3 1 665 80 81 GLU CG C 37.087 0.3 1 666 80 81 GLU N N 119.628 0.3 1 667 81 82 GLY H H 8.710 0.020 1 668 81 82 GLY HA2 H 3.447 0.020 2 669 81 82 GLY HA3 H 3.403 0.020 2 670 81 82 GLY CA C 47.122 0.3 1 671 81 82 GLY N N 106.858 0.3 1 672 82 83 ASP H H 8.360 0.020 1 673 82 83 ASP HA H 4.501 0.020 1 674 82 83 ASP HB2 H 2.756 0.020 2 675 82 83 ASP HB3 H 2.879 0.020 2 676 82 83 ASP CA C 59.588 0.3 1 677 82 83 ASP CB C 42.709 0.3 1 678 82 83 ASP N N 122.555 0.3 1 679 83 84 ARG H H 6.984 0.020 1 680 83 84 ARG HA H 4.054 0.020 1 681 83 84 ARG HB2 H 2.099 0.020 1 682 83 84 ARG HB3 H 2.099 0.020 1 683 83 84 ARG HG2 H 1.913 0.020 1 684 83 84 ARG HG3 H 1.913 0.020 1 685 83 84 ARG HD2 H 3.190 0.020 1 686 83 84 ARG HD3 H 3.190 0.020 1 687 83 84 ARG CA C 59.133 0.3 1 688 83 84 ARG CB C 29.765 0.3 1 689 83 84 ARG CG C 26.614 0.3 1 690 83 84 ARG CD C 43.265 0.3 1 691 83 84 ARG N N 116.888 0.3 1 692 84 85 ASP H H 8.087 0.020 1 693 84 85 ASP HA H 4.521 0.020 1 694 84 85 ASP HB2 H 2.422 0.020 2 695 84 85 ASP HB3 H 2.174 0.020 2 696 84 85 ASP CA C 57.334 0.3 1 697 84 85 ASP CB C 40.752 0.3 1 698 84 85 ASP N N 122.311 0.3 1 699 85 86 LEU H H 8.571 0.020 1 700 85 86 LEU HA H 3.981 0.020 1 701 85 86 LEU HB2 H 2.165 0.020 2 702 85 86 LEU HB3 H 1.536 0.020 2 703 85 86 LEU HG H 1.271 0.020 1 704 85 86 LEU HD1 H 1.192 0.020 1 705 85 86 LEU HD2 H 0.821 0.020 1 706 85 86 LEU CA C 57.498 0.3 1 707 85 86 LEU CB C 42.335 0.3 1 708 85 86 LEU CG C 26.662 0.3 1 709 85 86 LEU CD1 C 24.004 0.3 1 710 85 86 LEU CD2 C 23.747 0.3 1 711 85 86 LEU N N 124.064 0.3 1 712 86 87 ALA H H 7.267 0.020 1 713 86 87 ALA HA H 3.849 0.020 1 714 86 87 ALA HB H 1.122 0.020 1 715 86 87 ALA CA C 55.598 0.3 1 716 86 87 ALA CB C 17.905 0.3 1 717 86 87 ALA N N 121.189 0.3 1 718 87 88 ALA H H 7.860 0.020 1 719 87 88 ALA HA H 3.945 0.020 1 720 87 88 ALA HB H 1.627 0.020 1 721 87 88 ALA CA C 55.410 0.3 1 722 87 88 ALA CB C 18.173 0.3 1 723 87 88 ALA N N 120.317 0.3 1 724 88 89 ALA H H 8.323 0.020 1 725 88 89 ALA HA H 3.566 0.020 1 726 88 89 ALA HB H 1.131 0.020 1 727 88 89 ALA CA C 54.984 0.3 1 728 88 89 ALA CB C 17.164 0.3 1 729 88 89 ALA N N 123.130 0.3 1 730 89 90 TYR H H 7.367 0.020 1 731 89 90 TYR HA H 4.169 0.020 1 732 89 90 TYR HB2 H 2.983 0.020 2 733 89 90 TYR HB3 H 2.614 0.020 2 734 89 90 TYR CA C 62.995 0.3 1 735 89 90 TYR CB C 38.851 0.3 1 736 89 90 TYR N N 113.275 0.3 1 737 90 91 ARG H H 8.142 0.020 1 738 90 91 ARG HA H 3.974 0.020 1 739 90 91 ARG HB2 H 2.091 0.020 2 740 90 91 ARG HB3 H 2.010 0.020 2 741 90 91 ARG HG2 H 1.864 0.020 2 742 90 91 ARG HG3 H 1.864 0.020 1 743 90 91 ARG HD2 H 3.180 0.020 1 744 90 91 ARG HD3 H 3.180 0.020 1 745 90 91 ARG CA C 60.686 0.3 1 746 90 91 ARG CB C 29.936 0.3 1 747 90 91 ARG CG C 27.279 0.3 1 748 90 91 ARG CD C 43.319 0.3 1 749 90 91 ARG N N 121.018 0.3 1 750 91 92 ALA H H 8.496 0.020 1 751 91 92 ALA HA H 4.249 0.020 1 752 91 92 ALA HB H 1.609 0.020 1 753 91 92 ALA CA C 54.713 0.3 1 754 91 92 ALA CB C 17.836 0.3 1 755 91 92 ALA N N 124.984 0.3 1 756 92 93 VAL H H 7.675 0.020 1 757 92 93 VAL HA H 3.186 0.020 1 758 92 93 VAL HB H 2.485 0.020 1 759 92 93 VAL HG1 H 0.984 0.020 1 760 92 93 VAL HG2 H 0.904 0.020 1 761 92 93 VAL CA C 67.163 0.3 1 762 92 93 VAL CB C 31.559 0.3 1 763 92 93 VAL CG1 C 24.194 0.3 1 764 92 93 VAL CG2 C 22.212 0.3 1 765 92 93 VAL N N 120.630 0.3 1 766 93 94 ALA H H 8.087 0.020 1 767 93 94 ALA HA H 3.703 0.020 1 768 93 94 ALA HB H 1.330 0.020 1 769 93 94 ALA CA C 55.449 0.3 1 770 93 94 ALA CB C 18.446 0.3 1 771 93 94 ALA N N 122.440 0.3 1 772 94 95 ALA H H 7.980 0.020 1 773 94 95 ALA HA H 4.148 0.020 1 774 94 95 ALA HB H 1.590 0.020 1 775 94 95 ALA CA C 55.091 0.3 1 776 94 95 ALA CB C 17.856 0.3 1 777 94 95 ALA N N 118.878 0.3 1 778 95 96 GLU H H 7.510 0.020 1 779 95 96 GLU HA H 4.114 0.020 1 780 95 96 GLU HB2 H 2.220 0.020 2 781 95 96 GLU HB3 H 1.860 0.020 2 782 95 96 GLU HG2 H 2.424 0.020 1 783 95 96 GLU HG3 H 2.424 0.020 1 784 95 96 GLU CA C 57.980 0.3 1 785 95 96 GLU CB C 30.192 0.3 1 786 95 96 GLU CG C 36.460 0.3 1 787 95 96 GLU N N 119.934 0.3 1 788 96 97 ILE H H 7.960 0.020 1 789 96 97 ILE HA H 3.366 0.020 1 790 96 97 ILE HB H 2.072 0.020 1 791 96 97 ILE HG12 H 1.351 0.020 2 792 96 97 ILE HG13 H 1.073 0.020 2 793 96 97 ILE HG2 H 0.850 0.020 1 794 96 97 ILE HD1 H 0.589 0.020 1 795 96 97 ILE CA C 64.043 0.3 1 796 96 97 ILE CB C 36.835 0.3 1 797 96 97 ILE CG1 C 28.817 0.3 1 798 96 97 ILE CG2 C 16.996 0.3 1 799 96 97 ILE CD1 C 14.052 0.3 1 800 96 97 ILE N N 119.949 0.3 1 801 97 98 ASN H H 8.155 0.020 1 802 97 98 ASN HA H 4.479 0.020 1 803 97 98 ASN HB2 H 2.813 0.020 2 804 97 98 ASN HB3 H 2.743 0.020 2 805 97 98 ASN CA C 55.328 0.3 1 806 97 98 ASN CB C 37.602 0.3 1 807 97 98 ASN N N 116.827 0.3 1 808 98 99 ARG H H 8.304 0.020 1 809 98 99 ARG HA H 4.063 0.020 1 810 98 99 ARG HB2 H 1.885 0.020 1 811 98 99 ARG HB3 H 1.885 0.020 1 812 98 99 ARG HG2 H 1.578 0.020 2 813 98 99 ARG HG3 H 1.475 0.020 2 814 98 99 ARG HD2 H 3.330 0.020 1 815 98 99 ARG HD3 H 3.330 0.020 1 816 98 99 ARG CA C 59.410 0.3 1 817 98 99 ARG CB C 30.826 0.3 1 818 98 99 ARG CG C 28.048 0.3 1 819 98 99 ARG CD C 43.603 0.3 1 820 98 99 ARG N N 122.958 0.3 1 821 99 100 LEU H H 7.623 0.020 1 822 99 100 LEU HA H 4.230 0.020 1 823 99 100 LEU HB2 H 1.425 0.020 2 824 99 100 LEU HB3 H 1.104 0.020 2 825 99 100 LEU HG H 1.349 0.020 1 826 99 100 LEU HD1 H 0.372 0.020 1 827 99 100 LEU HD2 H 0.747 0.020 1 828 99 100 LEU CA C 54.228 0.3 1 829 99 100 LEU CB C 42.469 0.3 1 830 99 100 LEU CG C 27.158 0.3 1 831 99 100 LEU CD1 C 25.665 0.3 1 832 99 100 LEU CD2 C 22.159 0.3 1 833 99 100 LEU N N 117.735 0.3 1 834 100 101 SER H H 7.586 0.020 1 835 100 101 SER HA H 3.998 0.020 1 836 100 101 SER HB2 H 4.033 0.020 2 837 100 101 SER HB3 H 3.916 0.020 2 838 100 101 SER CA C 58.408 0.3 1 839 100 101 SER CB C 61.235 0.3 1 840 100 101 SER N N 115.816 0.3 1 841 101 102 ILE H H 7.599 0.020 1 842 101 102 ILE HA H 3.938 0.020 1 843 101 102 ILE HB H 1.511 0.020 1 844 101 102 ILE HG12 H 1.257 0.020 2 845 101 102 ILE HG13 H 0.781 0.020 2 846 101 102 ILE HG2 H 0.885 0.020 1 847 101 102 ILE HD1 H 0.287 0.020 1 848 101 102 ILE CA C 61.550 0.3 1 849 101 102 ILE CB C 38.986 0.3 1 850 101 102 ILE CG1 C 28.436 0.3 1 851 101 102 ILE CG2 C 19.611 0.3 1 852 101 102 ILE CD1 C 13.535 0.3 1 853 101 102 ILE N N 120.917 0.3 1 854 102 103 SER H H 9.172 0.020 1 855 102 103 SER HA H 4.408 0.020 1 856 102 103 SER HB2 H 4.068 0.020 2 857 102 103 SER HB3 H 3.983 0.020 2 858 102 103 SER CA C 60.627 0.3 1 859 102 103 SER CB C 64.234 0.3 1 860 102 103 SER N N 122.822 0.3 1 861 103 104 SER H H 7.433 0.020 1 862 103 104 SER HA H 5.696 0.020 1 863 103 104 SER HB2 H 4.032 0.020 2 864 103 104 SER HB3 H 3.878 0.020 2 865 103 104 SER CA C 56.319 0.3 1 866 103 104 SER CB C 66.137 0.3 1 867 103 104 SER N N 114.836 0.3 1 868 104 105 VAL H H 8.663 0.020 1 869 104 105 VAL HA H 5.172 0.020 1 870 104 105 VAL HB H 1.735 0.020 1 871 104 105 VAL HG1 H 0.712 0.020 1 872 104 105 VAL HG2 H 0.844 0.020 1 873 104 105 VAL CA C 58.560 0.3 1 874 104 105 VAL CB C 35.353 0.3 1 875 104 105 VAL CG1 C 22.042 0.3 1 876 104 105 VAL CG2 C 20.111 0.3 1 877 104 105 VAL N N 118.652 0.3 1 878 105 106 ALA H H 8.906 0.020 1 879 105 106 ALA HA H 5.572 0.020 1 880 105 106 ALA HB H 1.513 0.020 1 881 105 106 ALA CA C 49.943 0.3 1 882 105 106 ALA CB C 22.691 0.3 1 883 105 106 ALA N N 133.292 0.3 1 884 106 107 ILE H H 9.425 0.020 1 885 106 107 ILE HA H 5.234 0.020 1 886 106 107 ILE HB H 1.694 0.020 1 887 106 107 ILE HG12 H 1.764 0.020 1 888 106 107 ILE HG13 H 1.764 0.020 1 889 106 107 ILE HG2 H 1.179 0.020 1 890 106 107 ILE HD1 H 1.070 0.020 1 891 106 107 ILE CA C 57.201 0.3 1 892 106 107 ILE CB C 44.356 0.3 1 893 106 107 ILE CG1 C 27.455 0.3 1 894 106 107 ILE CG2 C 16.256 0.3 1 895 106 107 ILE CD1 C 15.254 0.3 1 896 106 107 ILE N N 123.036 0.3 1 897 107 108 PRO HA H 5.613 0.020 1 898 107 108 PRO HB2 H 1.915 0.020 2 899 107 108 PRO HB3 H 1.736 0.020 2 900 107 108 PRO HD2 H 4.038 0.020 2 901 107 108 PRO HD3 H 3.636 0.020 2 902 107 108 PRO CA C 61.203 0.3 1 903 107 108 PRO CB C 32.254 0.3 1 904 107 108 PRO CG C 25.830 0.3 1 905 107 108 PRO CD C 50.707 0.3 1 906 108 109 LEU H H 8.644 0.020 1 907 108 109 LEU HA H 4.573 0.020 1 908 108 109 LEU HB2 H 2.150 0.020 1 909 108 109 LEU HB3 H 2.150 0.020 1 910 108 109 LEU HG H 1.531 0.020 1 911 108 109 LEU HD1 H 0.657 0.020 1 912 108 109 LEU CA C 54.085 0.3 1 913 108 109 LEU CB C 40.752 0.3 1 914 108 109 LEU CG C 29.371 0.3 1 915 108 109 LEU CD1 C 25.222 0.3 1 916 108 109 LEU CD2 C 24.871 0.3 1 917 108 109 LEU N N 113.859 0.3 1 918 109 110 LEU H H 8.354 0.020 1 919 109 110 LEU HA H 4.885 0.020 1 920 109 110 LEU HB2 H 2.132 0.020 2 921 109 110 LEU HB3 H 1.265 0.020 2 922 109 110 LEU HG H 1.097 0.020 1 923 109 110 LEU CA C 53.811 0.3 1 924 109 110 LEU CB C 41.329 0.3 1 925 109 110 LEU CG C 28.281 0.3 1 926 109 110 LEU CD1 C 26.486 0.3 1 927 109 110 LEU CD2 C 24.282 0.3 1 928 109 110 LEU N N 126.623 0.3 1 929 110 111 SER H H 10.185 0.020 1 930 110 111 SER HA H 3.921 0.020 1 931 110 111 SER HB2 H 3.989 0.020 1 932 110 111 SER HB3 H 3.989 0.020 1 933 110 111 SER CA C 61.363 0.3 1 934 110 111 SER CB C 58.182 0.3 1 935 110 111 SER N N 115.450 0.3 1 936 111 112 THR H H 7.025 0.020 1 937 111 112 THR HA H 4.898 0.020 1 938 111 112 THR HB H 4.556 0.020 1 939 111 112 THR HG2 H 1.102 0.020 1 940 111 112 THR CA C 61.074 0.3 1 941 111 112 THR CB C 69.393 0.3 1 942 111 112 THR CG2 C 19.956 0.3 1 943 111 112 THR N N 99.751 0.3 1 944 112 113 GLY H H 9.502 0.020 1 945 112 113 GLY HA2 H 4.743 0.020 1 946 112 113 GLY HA3 H 4.743 0.020 1 947 112 113 GLY CA C 44.905 0.3 1 948 112 113 GLY N N 117.530 0.3 1 949 114 115 PHE HA H 4.519 0.020 1 950 114 115 PHE HB2 H 2.898 0.020 1 951 114 115 PHE CA C 53.487 0.3 1 952 114 115 PHE CB C 37.587 0.3 1 953 115 116 SER H H 8.263 0.020 1 954 115 116 SER HA H 4.355 0.020 1 955 115 116 SER HB2 H 3.975 0.020 1 956 115 116 SER HB3 H 3.975 0.020 1 957 115 116 SER CA C 61.590 0.3 1 958 115 116 SER CB C 65.393 0.3 1 959 115 116 SER N N 115.124 0.3 1 960 116 117 ALA H H 8.759 0.020 1 961 116 117 ALA HA H 4.266 0.020 1 962 116 117 ALA HB H 1.337 0.020 1 963 116 117 ALA CA C 53.332 0.3 1 964 116 117 ALA CB C 17.288 0.3 1 965 116 117 ALA N N 124.797 0.3 1 966 117 118 GLY H H 8.131 0.020 1 967 117 118 GLY HA2 H 4.112 0.020 2 968 117 118 GLY HA3 H 3.762 0.020 2 969 117 118 GLY CA C 45.939 0.3 1 970 117 118 GLY N N 106.004 0.3 1 971 118 119 LYS H H 6.746 0.020 1 972 118 119 LYS HA H 4.478 0.020 1 973 118 119 LYS HB2 H 1.648 0.020 2 974 118 119 LYS HB3 H 1.539 0.020 2 975 118 119 LYS HG2 H 1.417 0.020 2 976 118 119 LYS HG3 H 1.306 0.020 2 977 118 119 LYS HD2 H 1.565 0.020 1 978 118 119 LYS HD3 H 1.565 0.020 1 979 118 119 LYS HE2 H 2.970 0.020 1 980 118 119 LYS HE3 H 2.970 0.020 1 981 118 119 LYS CA C 54.245 0.3 1 982 118 119 LYS CB C 34.493 0.3 1 983 118 119 LYS CG C 25.166 0.3 1 984 118 119 LYS CD C 28.686 0.3 1 985 118 119 LYS CE C 42.178 0.3 1 986 118 119 LYS N N 119.965 0.3 1 987 120 121 ARG HA H 4.873 0.020 1 988 120 121 ARG HB2 H 1.614 0.020 1 989 120 121 ARG HB3 H 1.614 0.020 1 990 120 121 ARG CA C 54.387 0.3 1 991 120 121 ARG CB C 29.877 0.3 1 992 120 121 ARG CG C 26.699 0.3 1 993 120 121 ARG CD C 42.323 0.3 1 994 121 122 VAL H H 7.829 0.020 1 995 121 122 VAL HA H 3.040 0.020 1 996 121 122 VAL HB H 1.154 0.020 1 997 121 122 VAL HG1 H -0.340 0.020 1 998 121 122 VAL HG2 H 0.286 0.020 1 999 121 122 VAL CA C 67.752 0.3 1 1000 121 122 VAL CB C 30.294 0.3 1 1001 121 122 VAL CG1 C 20.970 0.3 1 1002 121 122 VAL CG2 C 19.409 0.3 1 1003 121 122 VAL N N 122.627 0.3 1 1004 122 123 HIS H H 8.508 0.020 1 1005 122 123 HIS HA H 3.980 0.020 1 1006 122 123 HIS HB2 H 2.935 0.020 2 1007 122 123 HIS HB3 H 2.828 0.020 2 1008 122 123 HIS CA C 60.902 0.3 1 1009 122 123 HIS CB C 29.703 0.3 1 1010 122 123 HIS N N 118.392 0.3 1 1011 123 124 GLN H H 8.035 0.020 1 1012 123 124 GLN HA H 3.895 0.020 1 1013 123 124 GLN HB2 H 2.002 0.020 1 1014 123 124 GLN HB3 H 2.002 0.020 1 1015 123 124 GLN HG2 H 2.507 0.020 1 1016 123 124 GLN HG3 H 2.507 0.020 1 1017 123 124 GLN CA C 58.357 0.3 1 1018 123 124 GLN CB C 28.334 0.3 1 1019 123 124 GLN CG C 32.218 0.3 1 1020 123 124 GLN N N 122.785 0.3 1 1021 124 125 SER H H 8.725 0.020 1 1022 124 125 SER HA H 4.352 0.020 1 1023 124 125 SER HB2 H 3.982 0.020 1 1024 124 125 SER HB3 H 3.982 0.020 1 1025 124 125 SER CA C 61.921 0.3 1 1026 124 125 SER CB C 65.080 0.3 1 1027 124 125 SER N N 111.997 0.3 1 1028 125 126 LEU H H 8.747 0.020 1 1029 125 126 LEU HA H 3.877 0.020 1 1030 125 126 LEU HB2 H 1.942 0.020 2 1031 125 126 LEU HB3 H 1.428 0.020 2 1032 125 126 LEU HG H 0.839 0.020 1 1033 125 126 LEU HD1 H 0.816 0.020 1 1034 125 126 LEU HD2 H 0.816 0.020 1 1035 125 126 LEU CA C 57.057 0.3 1 1036 125 126 LEU CB C 42.155 0.3 1 1037 125 126 LEU CG C 27.779 0.3 1 1038 125 126 LEU CD1 C 24.074 0.3 1 1039 125 126 LEU CD2 C 23.854 0.3 1 1040 125 126 LEU N N 118.408 0.3 1 1041 126 127 SER H H 8.136 0.020 1 1042 126 127 SER HA H 3.708 0.020 1 1043 126 127 SER HB2 H 3.878 0.020 1 1044 126 127 SER HB3 H 3.878 0.020 1 1045 126 127 SER CA C 62.144 0.3 1 1046 126 127 SER CB C 62.314 0.3 1 1047 126 127 SER N N 114.522 0.3 1 1048 127 128 HIS H H 6.967 0.020 1 1049 127 128 HIS HA H 4.799 0.020 1 1050 127 128 HIS HB2 H 3.180 0.020 1 1051 127 128 HIS HB3 H 3.180 0.020 1 1052 127 128 HIS CA C 58.227 0.3 1 1053 127 128 HIS CB C 32.370 0.3 1 1054 127 128 HIS N N 120.730 0.3 1 1055 128 129 LEU H H 7.703 0.020 1 1056 128 129 LEU HA H 2.726 0.020 1 1057 128 129 LEU HB2 H 1.153 0.020 2 1058 128 129 LEU HB3 H 1.697 0.020 2 1059 128 129 LEU HG H 0.965 0.020 1 1060 128 129 LEU HD1 H 0.726 0.020 1 1061 128 129 LEU HD2 H 0.741 0.020 1 1062 128 129 LEU CA C 59.959 0.3 1 1063 128 129 LEU CB C 41.722 0.3 1 1064 128 129 LEU CG C 28.673 0.3 1 1065 128 129 LEU CD1 C 24.401 0.3 1 1066 128 129 LEU CD2 C 24.108 0.3 1 1067 128 129 LEU N N 127.630 0.3 1 1068 129 130 LEU H H 8.356 0.020 1 1069 129 130 LEU HA H 3.826 0.020 1 1070 129 130 LEU HB2 H 1.575 0.020 2 1071 129 130 LEU HB3 H 1.128 0.020 2 1072 129 130 LEU HG H 0.413 0.020 1 1073 129 130 LEU HD1 H -0.125 0.020 1 1074 129 130 LEU CA C 57.067 0.3 1 1075 129 130 LEU CB C 41.276 0.3 1 1076 129 130 LEU CG C 25.278 0.3 1 1077 129 130 LEU CD1 C 21.470 0.3 1 1078 129 130 LEU CD2 C 21.148 0.3 1 1079 129 130 LEU N N 121.262 0.3 1 1080 130 131 ALA H H 7.367 0.020 1 1081 130 131 ALA HA H 4.008 0.020 1 1082 130 131 ALA HB H 1.503 0.020 1 1083 130 131 ALA CA C 54.826 0.3 1 1084 130 131 ALA CB C 18.448 0.3 1 1085 130 131 ALA N N 118.388 0.3 1 1086 131 132 ALA H H 7.194 0.020 1 1087 131 132 ALA HA H 4.290 0.020 1 1088 131 132 ALA HB H 1.499 0.020 1 1089 131 132 ALA CA C 53.790 0.3 1 1090 131 132 ALA CB C 20.065 0.3 1 1091 131 132 ALA N N 116.612 0.3 1 1092 132 133 MET H H 9.445 0.020 1 1093 132 133 MET HA H 4.553 0.020 1 1094 132 133 MET HB2 H 2.015 0.020 1 1095 132 133 MET HB3 H 2.015 0.020 1 1096 132 133 MET HG2 H 1.566 0.020 1 1097 132 133 MET HG3 H 1.566 0.020 1 1098 132 133 MET CA C 56.311 0.3 1 1099 132 133 MET CB C 29.367 0.3 1 1100 132 133 MET CG C 28.328 0.3 1 1101 132 133 MET N N 119.804 0.3 1 1102 133 134 ASP H H 8.493 0.020 1 1103 133 134 ASP HA H 4.679 0.020 1 1104 133 134 ASP HB2 H 2.772 0.020 2 1105 133 134 ASP HB3 H 2.871 0.020 2 1106 133 134 ASP CA C 56.484 0.3 1 1107 133 134 ASP CB C 40.395 0.3 1 1108 133 134 ASP N N 121.587 0.3 1 1109 134 135 THR H H 7.602 0.020 1 1110 134 135 THR HA H 4.604 0.020 1 1111 134 135 THR HB H 4.562 0.020 1 1112 134 135 THR HG2 H 1.328 0.020 1 1113 134 135 THR CA C 62.257 0.3 1 1114 134 135 THR CB C 69.471 0.3 1 1115 134 135 THR CG2 C 20.845 0.3 1 1116 134 135 THR N N 109.447 0.3 1 1117 135 136 THR H H 7.817 0.020 1 1118 135 136 THR HA H 5.239 0.020 1 1119 135 136 THR HB H 4.201 0.020 1 1120 135 136 THR HG2 H 1.198 0.020 1 1121 135 136 THR CA C 60.188 0.3 1 1122 135 136 THR CB C 72.363 0.3 1 1123 135 136 THR CG2 C 21.890 0.3 1 1124 135 136 THR N N 116.076 0.3 1 1125 136 137 GLU H H 8.623 0.020 1 1126 136 137 GLU HA H 4.463 0.020 1 1127 136 137 GLU HB2 H 2.357 0.020 2 1128 136 137 GLU HB3 H 1.432 0.020 2 1129 136 137 GLU HG2 H 2.258 0.020 2 1130 136 137 GLU HG3 H 2.084 0.020 2 1131 136 137 GLU CA C 53.323 0.3 1 1132 136 137 GLU CB C 29.348 0.3 1 1133 136 137 GLU CG C 34.994 0.3 1 1134 136 137 GLU N N 116.578 0.3 1 1135 137 138 ALA H H 7.147 0.020 1 1136 137 138 ALA HA H 4.127 0.020 1 1137 137 138 ALA HB H 1.034 0.020 1 1138 137 138 ALA CA C 52.056 0.3 1 1139 137 138 ALA CB C 19.193 0.3 1 1140 137 138 ALA N N 123.271 0.3 1 1141 138 139 ARG H H 7.942 0.020 1 1142 138 139 ARG HA H 4.490 0.020 1 1143 138 139 ARG HB2 H 1.939 0.020 2 1144 138 139 ARG HB3 H 2.009 0.020 2 1145 138 139 ARG HG2 H 1.784 0.020 1 1146 138 139 ARG HG3 H 1.784 0.020 1 1147 138 139 ARG HD2 H 3.264 0.020 1 1148 138 139 ARG HD3 H 3.264 0.020 1 1149 138 139 ARG CA C 56.582 0.3 1 1150 138 139 ARG CB C 29.447 0.3 1 1151 138 139 ARG CG C 27.631 0.3 1 1152 138 139 ARG CD C 43.432 0.3 1 1153 138 139 ARG N N 118.658 0.3 1 1154 139 140 VAL H H 8.672 0.020 1 1155 139 140 VAL HA H 4.449 0.020 1 1156 139 140 VAL HB H 1.953 0.020 1 1157 139 140 VAL HG1 H 0.923 0.020 1 1158 139 140 VAL HG2 H 0.530 0.020 1 1159 139 140 VAL CA C 61.384 0.3 1 1160 139 140 VAL CB C 33.153 0.3 1 1161 139 140 VAL CG1 C 21.829 0.3 1 1162 139 140 VAL CG2 C 20.422 0.3 1 1163 139 140 VAL N N 129.545 0.3 1 1164 140 141 THR H H 9.425 0.020 1 1165 140 141 THR HA H 4.896 0.020 1 1166 140 141 THR HB H 4.103 0.020 1 1167 140 141 THR HG2 H 0.720 0.020 1 1168 140 141 THR CA C 60.303 0.3 1 1169 140 141 THR CB C 69.676 0.3 1 1170 140 141 THR CG2 C 23.722 0.3 1 1171 140 141 THR N N 127.249 0.3 1 1172 141 142 ILE H H 9.217 0.020 1 1173 141 142 ILE HA H 5.187 0.020 1 1174 141 142 ILE HB H 1.784 0.020 1 1175 141 142 ILE HG12 H 1.886 0.020 1 1176 141 142 ILE HG13 H 1.886 0.020 1 1177 141 142 ILE HG2 H 0.966 0.020 1 1178 141 142 ILE HD1 H 0.789 0.020 1 1179 141 142 ILE CA C 60.453 0.3 1 1180 141 142 ILE CB C 39.367 0.3 1 1181 141 142 ILE CG1 C 28.336 0.3 1 1182 141 142 ILE CG2 C 17.320 0.3 1 1183 141 142 ILE CD1 C 14.764 0.3 1 1184 141 142 ILE N N 130.593 0.3 1 1185 142 143 TYR H H 8.577 0.020 1 1186 142 143 TYR HA H 4.419 0.020 1 1187 142 143 TYR HB2 H 2.654 0.020 2 1188 142 143 TYR HB3 H 2.431 0.020 2 1189 142 143 TYR HD1 H 7.219 0.020 1 1190 142 143 TYR CA C 57.362 0.3 1 1191 142 143 TYR CB C 41.748 0.3 1 1192 142 143 TYR N N 129.094 0.3 1 1193 143 144 CYS H H 8.684 0.020 1 1194 143 144 CYS HA H 5.681 0.020 1 1195 143 144 CYS HB2 H 3.073 0.020 1 1196 143 144 CYS HB3 H 3.073 0.020 1 1197 143 144 CYS CA C 56.175 0.3 1 1198 143 144 CYS CB C 30.766 0.3 1 1199 143 144 CYS N N 113.538 0.3 1 1200 144 145 ARG H H 8.369 0.020 1 1201 144 145 ARG HA H 4.481 0.020 1 1202 144 145 ARG HB2 H 1.462 0.020 2 1203 144 145 ARG HB3 H 1.214 0.020 2 1204 144 145 ARG HG2 H 0.781 0.020 1 1205 144 145 ARG HG3 H 0.781 0.020 1 1206 144 145 ARG HD2 H 2.086 0.020 1 1207 144 145 ARG HD3 H 2.086 0.020 1 1208 144 145 ARG CA C 55.266 0.3 1 1209 144 145 ARG CB C 31.685 0.3 1 1210 144 145 ARG CG C 25.727 0.3 1 1211 144 145 ARG CD C 42.548 0.3 1 1212 144 145 ARG N N 113.958 0.3 1 1213 147 148 THR HA H 4.208 0.020 1 1214 147 148 THR HB H 4.425 0.020 1 1215 147 148 THR HG2 H 1.344 0.020 1 1216 147 148 THR CA C 65.648 0.3 1 1217 147 148 THR CB C 68.044 0.3 1 1218 147 148 THR CG2 C 22.080 0.3 1 1219 148 149 TRP H H 8.386 0.020 1 1220 148 149 TRP HA H 4.481 0.020 1 1221 148 149 TRP HB2 H 3.441 0.020 2 1222 148 149 TRP HB3 H 3.187 0.020 2 1223 148 149 TRP CA C 60.047 0.3 1 1224 148 149 TRP CB C 28.517 0.3 1 1225 148 149 TRP N N 125.214 0.3 1 1226 149 150 GLU H H 8.252 0.020 1 1227 149 150 GLU HA H 3.805 0.020 1 1228 149 150 GLU HB2 H 2.459 0.020 1 1229 149 150 GLU HB3 H 2.459 0.020 1 1230 149 150 GLU HG2 H 1.991 0.020 1 1231 149 150 GLU HG3 H 1.991 0.020 1 1232 149 150 GLU CA C 60.197 0.3 1 1233 149 150 GLU CB C 30.290 0.3 1 1234 149 150 GLU CG C 35.182 0.3 1 1235 149 150 GLU N N 121.392 0.3 1 1236 150 151 GLN H H 7.559 0.020 1 1237 150 151 GLN HA H 4.025 0.020 1 1238 150 151 GLN HB2 H 2.233 0.020 1 1239 150 151 GLN HG2 H 2.497 0.020 1 1240 150 151 GLN HG3 H 2.497 0.020 1 1241 150 151 GLN CA C 58.555 0.3 1 1242 150 151 GLN CB C 28.259 0.3 1 1243 150 151 GLN CG C 33.469 0.3 1 1244 150 151 GLN N N 116.704 0.3 1 1245 151 152 LYS H H 7.896 0.020 1 1246 151 152 LYS HA H 4.075 0.020 1 1247 151 152 LYS HB2 H 1.945 0.020 2 1248 151 152 LYS HB3 H 1.767 0.020 2 1249 151 152 LYS HG2 H 1.431 0.020 1 1250 151 152 LYS HG3 H 1.431 0.020 1 1251 151 152 LYS HD2 H 1.679 0.020 1 1252 151 152 LYS HD3 H 1.679 0.020 1 1253 151 152 LYS HE2 H 2.783 0.020 1 1254 151 152 LYS HE3 H 2.783 0.020 1 1255 151 152 LYS CA C 60.035 0.3 1 1256 151 152 LYS CB C 33.116 0.3 1 1257 151 152 LYS CG C 25.331 0.3 1 1258 151 152 LYS CD C 29.319 0.3 1 1259 151 152 LYS CE C 41.843 0.3 1 1260 151 152 LYS N N 121.693 0.3 1 1261 152 153 ILE H H 8.631 0.020 1 1262 152 153 ILE HA H 3.422 0.020 1 1263 152 153 ILE HB H 1.854 0.020 1 1264 152 153 ILE HG12 H 1.904 0.020 2 1265 152 153 ILE HG13 H 0.809 0.020 2 1266 152 153 ILE HG2 H 0.840 0.020 1 1267 152 153 ILE HD1 H 0.942 0.020 1 1268 152 153 ILE CA C 65.140 0.3 1 1269 152 153 ILE CB C 38.940 0.3 1 1270 152 153 ILE CG1 C 28.857 0.3 1 1271 152 153 ILE CG2 C 18.127 0.3 1 1272 152 153 ILE CD1 C 14.291 0.3 1 1273 152 153 ILE N N 119.985 0.3 1 1274 153 154 LYS H H 8.336 0.020 1 1275 153 154 LYS HA H 3.749 0.020 1 1276 153 154 LYS HB2 H 1.901 0.020 1 1277 153 154 LYS HB3 H 1.901 0.020 1 1278 153 154 LYS HG2 H 1.677 0.020 1 1279 153 154 LYS HG3 H 1.677 0.020 1 1280 153 154 LYS HD2 H 1.655 0.020 1 1281 153 154 LYS HD3 H 1.655 0.020 1 1282 153 154 LYS HE2 H 2.879 0.020 1 1283 153 154 LYS HE3 H 2.879 0.020 1 1284 153 154 LYS CA C 60.777 0.3 1 1285 153 154 LYS CB C 32.376 0.3 1 1286 153 154 LYS CG C 26.053 0.3 1 1287 153 154 LYS CD C 29.492 0.3 1 1288 153 154 LYS CE C 41.889 0.3 1 1289 153 154 LYS N N 119.530 0.3 1 1290 154 155 THR H H 8.013 0.020 1 1291 154 155 THR HA H 3.868 0.020 1 1292 154 155 THR HB H 4.262 0.020 1 1293 154 155 THR HG2 H 1.229 0.020 1 1294 154 155 THR CA C 67.164 0.3 1 1295 154 155 THR CB C 68.850 0.3 1 1296 154 155 THR CG2 C 21.402 0.3 1 1297 154 155 THR N N 116.031 0.3 1 1298 155 156 VAL H H 7.311 0.020 1 1299 155 156 VAL HA H 3.605 0.020 1 1300 155 156 VAL HB H 2.059 0.020 1 1301 155 156 VAL HG1 H 1.045 0.020 1 1302 155 156 VAL HG2 H 0.696 0.020 1 1303 155 156 VAL CA C 66.549 0.3 1 1304 155 156 VAL CB C 31.348 0.3 1 1305 155 156 VAL CG1 C 22.257 0.3 1 1306 155 156 VAL CG2 C 20.785 0.3 1 1307 155 156 VAL N N 122.751 0.3 1 1308 156 157 LEU H H 8.045 0.020 1 1309 156 157 LEU HA H 3.724 0.020 1 1310 156 157 LEU HB2 H 1.889 0.020 2 1311 156 157 LEU HB3 H 1.485 0.020 2 1312 156 157 LEU HG H 1.806 0.020 1 1313 156 157 LEU HD1 H 0.451 0.020 1 1314 156 157 LEU HD2 H 0.427 0.020 1 1315 156 157 LEU CA C 57.809 0.3 1 1316 156 157 LEU CB C 40.984 0.3 1 1317 156 157 LEU CG C 25.707 0.3 1 1318 156 157 LEU CD1 C 22.400 0.3 1 1319 156 157 LEU CD2 C 22.213 0.3 1 1320 156 157 LEU N N 117.959 0.3 1 1321 157 158 GLN H H 8.169 0.020 1 1322 157 158 GLN HA H 4.112 0.020 1 1323 157 158 GLN HB2 H 2.121 0.020 2 1324 157 158 GLN HB3 H 2.099 0.020 2 1325 157 158 GLN HG2 H 2.463 0.020 1 1326 157 158 GLN HG3 H 2.463 0.020 1 1327 157 158 GLN CA C 57.948 0.3 1 1328 157 158 GLN CB C 28.753 0.3 1 1329 157 158 GLN CG C 33.964 0.3 1 1330 157 158 GLN N N 117.883 0.3 1 1331 158 159 ASN H H 7.608 0.020 1 1332 158 159 ASN HA H 4.757 0.020 1 1333 158 159 ASN HB2 H 2.848 0.020 2 1334 158 159 ASN HB3 H 2.731 0.020 2 1335 158 159 ASN CA C 53.797 0.3 1 1336 158 159 ASN CB C 39.202 0.3 1 1337 158 159 ASN N N 117.013 0.3 1 1338 159 160 ARG H H 7.498 0.020 1 1339 159 160 ARG HA H 4.128 0.020 1 1340 159 160 ARG HB2 H 1.739 0.020 1 1341 159 160 ARG HB3 H 1.739 0.020 1 1342 159 160 ARG HG2 H 1.547 0.020 1 1343 159 160 ARG HG3 H 1.547 0.020 1 1344 159 160 ARG HD2 H 2.948 0.020 2 1345 159 160 ARG HD3 H 2.879 0.020 2 1346 159 160 ARG CA C 57.491 0.3 1 1347 159 160 ARG CB C 30.255 0.3 1 1348 159 160 ARG N N 120.210 0.3 1 stop_ save_