data_19717 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Yah1 Oxidized ; _BMRB_accession_number 19717 _BMRB_flat_file_name bmr19717.str _Entry_type original _Submission_date 2014-01-07 _Accession_date 2014-01-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gallo Angelo . . 2 Banci Lucia . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 386 "13C chemical shifts" 395 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-11-17 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 19718 'Yah1 Reduced' stop_ _Original_release_date 2014-01-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Functional reconstitution of mitochondrial Fe/S cluster synthesis on Isu1 reveals the involvement of ferredoxin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25358379 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Webert Holger . . 2 Freibert Sven A. . 3 Gallo Angelo . . 4 Heidenreich Torsten . . 5 Linne Uwe . . 6 Amlacher Stefan . . 7 Hurt Ed . . 8 Muhlenhoff Ulrich . . 9 Banci Lucia . . 10 Lill Roland . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_volume 5 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5013 _Page_last 5013 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Yah1 Oxidized' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Yah1 Oxidized' $entity 'FE2/S2 (INORGANIC) CLUSTER' $entity_FES stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; To include in the structure calculations I need to create this special residue. This residue as all the modified Cys (CY2,CY3,CY4)is carrying the 2FE-2S Cluster ; save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 12970.414 _Mol_thiol_state 'other bound and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; GEELKITFILKDGSQKTYEV CEGETILDIAQGHNLDMEGA CGGSCACSTCHVIVDPDYYD ALPEPEDDENDMLDLAYGLT ETSRLGCQIKMSKDIDGIRV ALPQMTRNVNNNDFS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 GLU 3 GLU 4 LEU 5 LYS 6 ILE 7 THR 8 PHE 9 ILE 10 LEU 11 LYS 12 ASP 13 GLY 14 SER 15 GLN 16 LYS 17 THR 18 TYR 19 GLU 20 VAL 21 CYS 22 GLU 23 GLY 24 GLU 25 THR 26 ILE 27 LEU 28 ASP 29 ILE 30 ALA 31 GLN 32 GLY 33 HIS 34 ASN 35 LEU 36 ASP 37 MET 38 GLU 39 GLY 40 ALA 41 CYS 42 GLY 43 GLY 44 SER 45 CYS 46 ALA 47 CYS 48 SER 49 THR 50 CYS 51 HIS 52 VAL 53 ILE 54 VAL 55 ASP 56 PRO 57 ASP 58 TYR 59 TYR 60 ASP 61 ALA 62 LEU 63 PRO 64 GLU 65 PRO 66 GLU 67 ASP 68 ASP 69 GLU 70 ASN 71 ASP 72 MET 73 LEU 74 ASP 75 LEU 76 ALA 77 TYR 78 GLY 79 LEU 80 THR 81 GLU 82 THR 83 SER 84 ARG 85 LEU 86 GLY 87 CYS 88 GLN 89 ILE 90 LYS 91 MET 92 SER 93 LYS 94 ASP 95 ILE 96 ASP 97 GLY 98 ILE 99 ARG 100 VAL 101 ALA 102 LEU 103 PRO 104 GLN 105 MET 106 THR 107 ARG 108 ASN 109 VAL 110 ASN 111 ASN 112 ASN 113 ASP 114 PHE 115 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_FES _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'FE2/S2 (INORGANIC) CLUSTER' _BMRB_code FES _PDB_code FES _Molecular_mass 175.820 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE1 FE1 FE . 0 . ? FE2 FE2 FE . 0 . ? S1 S1 S . 0 . ? S2 S2 S . 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 FE1 S1 ? ? SING FE1 S2 ? ? SING FE2 S1 ? ? SING FE2 S2 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity "baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 'recombinant technology' . Escherichia coli . pETDuet-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-13C; U-15N]' 'potassium phosphate' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Topspin _Saveframe_category software _Name Topspin _Version Topspin-2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 'CARA 2' loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version CYANA-2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 'AMBER 11' loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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' 50 . mM pH 7.0 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.8 external indirect . . . 1 DSS N 15 'methyl protons' ppm 0.00 na 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_ _Software_label $CARA stop_ loop_ _Experiment_label '3D HNCACB' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Yah1 Oxidized' _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 2 GLU HA H 4.24 0.02 1 2 2 2 GLU C C 176.1 0.3 1 3 2 2 GLU CA C 56.3 0.3 1 4 2 2 GLU CB C 29.7 0.3 1 5 2 2 GLU CG C 36.2 0.3 1 6 3 3 GLU H H 8.51 0.02 1 7 3 3 GLU HA H 4.38 0.02 1 8 3 3 GLU C C 175.7 0.3 1 9 3 3 GLU CA C 57.1 0.3 1 10 3 3 GLU CB C 29.8 0.3 1 11 3 3 GLU N N 121.1 0.3 1 12 4 4 LEU H H 8.47 0.02 1 13 4 4 LEU HA H 4.55 0.02 1 14 4 4 LEU HB2 H 1.34 0.02 2 15 4 4 LEU HB3 H 1.04 0.02 2 16 4 4 LEU HG H 1.59 0.02 1 17 4 4 LEU C C 175.7 0.3 1 18 4 4 LEU CA C 53.2 0.3 1 19 4 4 LEU CB C 44.4 0.3 1 20 4 4 LEU CG C 26.5 0.3 1 21 4 4 LEU CD1 C 26.0 0.3 1 22 4 4 LEU CD2 C 23.3 0.3 1 23 4 4 LEU N N 122.5 0.3 1 24 5 5 LYS H H 8.58 0.02 1 25 5 5 LYS HA H 5.42 0.02 1 26 5 5 LYS HG2 H 1.25 0.02 2 27 5 5 LYS HG3 H 1.40 0.02 2 28 5 5 LYS C C 175.0 0.3 1 29 5 5 LYS CA C 55.0 0.3 1 30 5 5 LYS CB C 35.7 0.3 1 31 5 5 LYS CG C 25.4 0.3 1 32 5 5 LYS CD C 29.1 0.3 1 33 5 5 LYS CE C 41.8 0.3 1 34 5 5 LYS N N 119.2 0.3 1 35 6 6 ILE H H 8.18 0.02 1 36 6 6 ILE HA H 4.11 0.02 1 37 6 6 ILE HB H 1.56 0.02 1 38 6 6 ILE HG12 H 1.39 0.02 2 39 6 6 ILE HG13 H 0.17 0.02 2 40 6 6 ILE C C 172.5 0.3 1 41 6 6 ILE CA C 58.2 0.3 1 42 6 6 ILE CB C 40.7 0.3 1 43 6 6 ILE CG1 C 28.6 0.3 1 44 6 6 ILE CG2 C 16.7 0.3 1 45 6 6 ILE CD1 C 15.8 0.3 1 46 6 6 ILE N N 116.9 0.3 1 47 7 7 THR H H 8.58 0.02 1 48 7 7 THR HA H 5.22 0.02 1 49 7 7 THR HB H 3.45 0.02 1 50 7 7 THR C C 172.6 0.3 1 51 7 7 THR CA C 61.1 0.3 1 52 7 7 THR CB C 71.4 0.3 1 53 7 7 THR CG2 C 21.0 0.3 1 54 7 7 THR N N 122.8 0.3 1 55 8 8 PHE H H 9.30 0.02 1 56 8 8 PHE HA H 5.15 0.02 1 57 8 8 PHE HB2 H 2.72 0.02 2 58 8 8 PHE HB3 H 2.53 0.02 2 59 8 8 PHE C C 175.0 0.3 1 60 8 8 PHE CA C 56.3 0.3 1 61 8 8 PHE CB C 42.8 0.3 1 62 8 8 PHE N N 124.1 0.3 1 63 9 9 ILE H H 9.15 0.02 1 64 9 9 ILE HA H 4.58 0.02 1 65 9 9 ILE HB H 1.74 0.02 1 66 9 9 ILE HG12 H 0.91 0.02 2 67 9 9 ILE HG13 H 1.28 0.02 2 68 9 9 ILE C C 176.3 0.3 1 69 9 9 ILE CA C 60.9 0.3 1 70 9 9 ILE CB C 37.2 0.3 1 71 9 9 ILE CG1 C 27.5 0.3 1 72 9 9 ILE CG2 C 17.8 0.3 1 73 9 9 ILE CD1 C 13.7 0.3 1 74 9 9 ILE N N 122.6 0.3 1 75 10 10 LEU H H 9.04 0.02 1 76 10 10 LEU HA H 4.32 0.02 1 77 10 10 LEU HB2 H 1.90 0.02 2 78 10 10 LEU HB3 H 1.74 0.02 2 79 10 10 LEU HG H 1.69 0.02 1 80 10 10 LEU C C 179.2 0.3 1 81 10 10 LEU CA C 54.9 0.3 1 82 10 10 LEU CB C 40.2 0.3 1 83 10 10 LEU CG C 28.5 0.3 1 84 10 10 LEU CD1 C 24.8 0.3 1 85 10 10 LEU CD2 C 23.7 0.3 1 86 10 10 LEU N N 126.5 0.3 1 87 11 11 LYS H H 8.61 0.02 1 88 11 11 LYS HA H 3.96 0.02 1 89 11 11 LYS HB2 H 1.86 0.02 2 90 11 11 LYS HB3 H 1.76 0.02 2 91 11 11 LYS HE2 H 2.98 0.02 2 92 11 11 LYS HE3 H 3.08 0.02 2 93 11 11 LYS C C 176.8 0.3 1 94 11 11 LYS CA C 60.1 0.3 1 95 11 11 LYS CB C 31.6 0.3 1 96 11 11 LYS CG C 26.7 0.3 1 97 11 11 LYS CD C 29.6 0.3 1 98 11 11 LYS CE C 42.4 0.3 1 99 11 11 LYS N N 118.7 0.3 1 100 12 12 ASP H H 7.66 0.02 1 101 12 12 ASP HA H 4.52 0.02 1 102 12 12 ASP HB2 H 2.53 0.02 2 103 12 12 ASP HB3 H 3.04 0.02 2 104 12 12 ASP C C 177.2 0.3 1 105 12 12 ASP CA C 53.1 0.3 1 106 12 12 ASP CB C 39.9 0.3 1 107 12 12 ASP N N 114.4 0.3 1 108 13 13 GLY H H 8.13 0.02 1 109 13 13 GLY HA2 H 4.24 0.02 2 110 13 13 GLY HA3 H 3.47 0.02 2 111 13 13 GLY C C 174.3 0.3 1 112 13 13 GLY CA C 45.1 0.3 1 113 13 13 GLY N N 109.1 0.3 1 114 14 14 SER H H 8.11 0.02 1 115 14 14 SER HA H 4.28 0.02 1 116 14 14 SER HB2 H 3.89 0.02 2 117 14 14 SER HB3 H 3.81 0.02 2 118 14 14 SER C C 171.7 0.3 1 119 14 14 SER CA C 59.2 0.3 1 120 14 14 SER CB C 63.7 0.3 1 121 14 14 SER N N 117.9 0.3 1 122 15 15 GLN H H 8.31 0.02 1 123 15 15 GLN HA H 5.66 0.02 1 124 15 15 GLN HG2 H 2.27 0.02 2 125 15 15 GLN HG3 H 2.07 0.02 2 126 15 15 GLN HE21 H 6.71 0.02 1 127 15 15 GLN HE22 H 7.41 0.02 1 128 15 15 GLN C C 176.2 0.3 1 129 15 15 GLN CA C 54.4 0.3 1 130 15 15 GLN CB C 31.7 0.3 1 131 15 15 GLN CG C 34.2 0.3 1 132 15 15 GLN N N 116.2 0.3 1 133 15 15 GLN NE2 N 110.9 0.3 1 134 16 16 LYS H H 8.78 0.02 1 135 16 16 LYS HA H 4.33 0.02 1 136 16 16 LYS HB2 H 1.40 0.02 2 137 16 16 LYS HB3 H 1.49 0.02 2 138 16 16 LYS HG2 H 1.21 0.02 2 139 16 16 LYS HG3 H 1.32 0.02 2 140 16 16 LYS HD2 H 1.72 0.02 2 141 16 16 LYS HD3 H 1.57 0.02 2 142 16 16 LYS HE2 H 2.85 0.02 2 143 16 16 LYS HE3 H 2.90 0.02 2 144 16 16 LYS C C 174.0 0.3 1 145 16 16 LYS CA C 54.6 0.3 1 146 16 16 LYS CB C 36.7 0.3 1 147 16 16 LYS CG C 24.9 0.3 1 148 16 16 LYS CD C 28.7 0.3 1 149 16 16 LYS CE C 42.0 0.3 1 150 16 16 LYS N N 122.7 0.3 1 151 17 17 THR H H 8.17 0.02 1 152 17 17 THR HA H 5.22 0.02 1 153 17 17 THR HB H 3.52 0.02 1 154 17 17 THR C C 173.2 0.3 1 155 17 17 THR CA C 61.4 0.3 1 156 17 17 THR CB C 70.6 0.3 1 157 17 17 THR CG2 C 21.1 0.3 1 158 17 17 THR N N 120.1 0.3 1 159 18 18 TYR H H 9.01 0.02 1 160 18 18 TYR HA H 4.84 0.02 1 161 18 18 TYR HB2 H 2.74 0.02 2 162 18 18 TYR HB3 H 2.10 0.02 2 163 18 18 TYR C C 176.3 0.3 1 164 18 18 TYR CA C 56.0 0.3 1 165 18 18 TYR CB C 41.8 0.3 1 166 18 18 TYR N N 125.4 0.3 1 167 19 19 GLU C C 176.9 0.3 1 168 19 19 GLU CA C 55.6 0.3 1 169 19 19 GLU CB C 30.0 0.3 1 170 20 20 VAL H H 9.17 0.02 1 171 20 20 VAL HA H 4.84 0.02 1 172 20 20 VAL HB H 2.37 0.02 1 173 20 20 VAL C C 173.9 0.3 1 174 20 20 VAL CA C 59.3 0.3 1 175 20 20 VAL CB C 35.4 0.3 1 176 20 20 VAL CG1 C 22.7 0.3 1 177 20 20 VAL CG2 C 18.4 0.3 1 178 20 20 VAL N N 118.9 0.3 1 179 21 21 CYS H H 8.69 0.02 1 180 21 21 CYS HA H 4.76 0.02 1 181 21 21 CYS HB2 H 2.91 0.02 2 182 21 21 CYS HB3 H 2.70 0.02 2 183 21 21 CYS C C 174.1 0.3 1 184 21 21 CYS CA C 57.6 0.3 1 185 21 21 CYS CB C 29.9 0.3 1 186 21 21 CYS N N 117.3 0.3 1 187 22 22 GLU H H 8.53 0.02 1 188 22 22 GLU HA H 3.41 0.02 1 189 22 22 GLU HB2 H 1.89 0.02 2 190 22 22 GLU HB3 H 1.92 0.02 2 191 22 22 GLU HG2 H 2.25 0.02 2 192 22 22 GLU HG3 H 2.16 0.02 2 193 22 22 GLU C C 177.0 0.3 1 194 22 22 GLU CA C 57.8 0.3 1 195 22 22 GLU CB C 29.5 0.3 1 196 22 22 GLU CG C 36.3 0.3 1 197 22 22 GLU N N 120.7 0.3 1 198 23 23 GLY H H 8.75 0.3 1 199 23 23 GLY C C 173.7 0.3 1 200 23 23 GLY CA C 45.1 0.3 1 201 23 23 GLY N N 112.3 0.02 1 202 24 24 GLU H H 7.13 0.02 1 203 24 24 GLU HA H 4.33 0.02 1 204 24 24 GLU HG2 H 2.18 0.02 2 205 24 24 GLU HG3 H 2.26 0.02 2 206 24 24 GLU C C 177.1 0.3 1 207 24 24 GLU CA C 56.8 0.3 1 208 24 24 GLU CB C 30.8 0.3 1 209 24 24 GLU CG C 36.2 0.3 1 210 24 24 GLU N N 119.2 0.3 1 211 25 25 THR H H 9.10 0.02 1 212 25 25 THR HA H 5.51 0.02 1 213 25 25 THR HB H 4.58 0.02 1 214 25 25 THR C C 175.8 0.3 1 215 25 25 THR CA C 59.7 0.3 1 216 25 25 THR CB C 71.4 0.3 1 217 25 25 THR CG2 C 21.6 0.3 1 218 25 25 THR N N 113.6 0.3 1 219 26 26 ILE H H 7.86 0.02 1 220 26 26 ILE HA H 3.63 0.02 1 221 26 26 ILE HB H 2.26 0.02 1 222 26 26 ILE HG12 H 0.93 0.02 2 223 26 26 ILE HG13 H 1.48 0.02 2 224 26 26 ILE C C 177.4 0.3 1 225 26 26 ILE CA C 66.4 0.3 1 226 26 26 ILE CB C 35.7 0.3 1 227 26 26 ILE CG1 C 30.8 0.3 1 228 26 26 ILE CG2 C 18.4 0.3 1 229 26 26 ILE CD1 C 13.3 0.3 1 230 26 26 ILE N N 120.2 0.3 1 231 27 27 LEU H H 6.58 0.02 1 232 27 27 LEU HA H 3.75 0.02 1 233 27 27 LEU HB2 H 1.93 0.02 2 234 27 27 LEU HB3 H 1.36 0.02 2 235 27 27 LEU HG H 1.69 0.02 1 236 27 27 LEU C C 176.7 0.3 1 237 27 27 LEU CA C 57.6 0.3 1 238 27 27 LEU CB C 42.0 0.3 1 239 27 27 LEU CG C 27.0 0.3 1 240 27 27 LEU CD1 C 25.7 0.3 1 241 27 27 LEU CD2 C 22.1 0.3 1 242 27 27 LEU N N 117.6 0.3 1 243 28 28 ASP H H 7.90 0.02 1 244 28 28 ASP HA H 4.25 0.02 1 245 28 28 ASP HB2 H 2.61 0.02 2 246 28 28 ASP HB3 H 2.93 0.02 2 247 28 28 ASP C C 180.6 0.3 1 248 28 28 ASP CA C 57.7 0.3 1 249 28 28 ASP CB C 39.6 0.3 1 250 28 28 ASP N N 120.0 0.3 1 251 29 29 ILE H H 8.38 0.02 1 252 29 29 ILE HA H 3.74 0.02 1 253 29 29 ILE HB H 1.85 0.02 1 254 29 29 ILE HG12 H 1.06 0.02 2 255 29 29 ILE HG13 H 1.88 0.02 2 256 29 29 ILE C C 178.4 0.3 1 257 29 29 ILE CA C 64.8 0.3 1 258 29 29 ILE CB C 39.2 0.3 1 259 29 29 ILE CG1 C 28.3 0.3 1 260 29 29 ILE CG2 C 19.0 0.3 1 261 29 29 ILE CD1 C 15.2 0.3 1 262 29 29 ILE N N 122.2 0.3 1 263 30 30 ALA H H 8.32 0.02 1 264 30 30 ALA HA H 3.34 0.02 1 265 30 30 ALA C C 180.1 0.3 1 266 30 30 ALA CA C 55.5 0.3 1 267 30 30 ALA CB C 19.5 0.3 1 268 30 30 ALA N N 122.6 0.3 1 269 31 31 GLN H H 8.63 0.02 1 270 31 31 GLN HA H 4.16 0.02 1 271 31 31 GLN HB2 H 2.08 0.02 2 272 31 31 GLN HB3 H 1.93 0.02 2 273 31 31 GLN HG2 H 2.57 0.02 2 274 31 31 GLN HG3 H 2.26 0.02 2 275 31 31 GLN HE21 H 6.80 0.02 1 276 31 31 GLN HE22 H 7.22 0.02 1 277 31 31 GLN C C 180.8 0.3 1 278 31 31 GLN CA C 59.4 0.3 1 279 31 31 GLN CB C 27.9 0.3 1 280 31 31 GLN CG C 34.8 0.3 1 281 31 31 GLN N N 115.9 0.3 1 282 31 31 GLN NE2 N 111.0 0.3 1 283 32 32 GLY H H 8.23 0.02 1 284 32 32 GLY HA2 H 3.69 0.02 2 285 32 32 GLY HA3 H 3.73 0.02 2 286 32 32 GLY C C 174.4 0.3 1 287 32 32 GLY CA C 45.9 0.3 1 288 32 32 GLY N N 108.5 0.3 1 289 33 33 HIS H H 7.03 0.02 1 290 33 33 HIS HA H 4.43 0.02 1 291 33 33 HIS HB2 H 2.00 0.02 2 292 33 33 HIS HB3 H 3.20 0.02 2 293 33 33 HIS C C 172.8 0.3 1 294 33 33 HIS CA C 56.1 0.3 1 295 33 33 HIS CB C 28.2 0.3 1 296 33 33 HIS N N 115.4 0.3 1 297 34 34 ASN H H 7.68 0.02 1 298 34 34 ASN HA H 4.33 0.02 1 299 34 34 ASN HB2 H 2.96 0.02 2 300 34 34 ASN HB3 H 2.67 0.02 2 301 34 34 ASN HD21 H 6.69 0.02 1 302 34 34 ASN HD22 H 7.41 0.02 1 303 34 34 ASN C C 174.7 0.3 1 304 34 34 ASN CA C 54.8 0.3 1 305 34 34 ASN CB C 36.7 0.3 1 306 34 34 ASN N N 114.0 0.3 1 307 34 34 ASN ND2 N 112.1 0.3 1 308 35 35 LEU H H 7.97 0.02 1 309 35 35 LEU HA H 4.25 0.02 1 310 35 35 LEU HB2 H 1.20 0.02 2 311 35 35 LEU HB3 H 1.04 0.02 2 312 35 35 LEU HG H 1.30 0.02 1 313 35 35 LEU C C 177.6 0.3 1 314 35 35 LEU CA C 54.0 0.3 1 315 35 35 LEU CB C 41.9 0.3 1 316 35 35 LEU CG C 26.7 0.3 1 317 35 35 LEU CD1 C 24.1 0.3 1 318 35 35 LEU CD2 C 21.3 0.3 1 319 35 35 LEU N N 115.7 0.3 1 320 36 36 ASP H H 8.58 0.02 1 321 36 36 ASP HA H 4.43 0.02 1 322 36 36 ASP HB2 H 2.45 0.02 2 323 36 36 ASP HB3 H 2.67 0.02 2 324 36 36 ASP C C 173.8 0.3 1 325 36 36 ASP CA C 53.7 0.3 1 326 36 36 ASP CB C 38.9 0.3 1 327 36 36 ASP N N 120.2 0.3 1 328 37 37 MET H H 7.69 0.02 1 329 37 37 MET HA H 4.28 0.02 1 330 37 37 MET HB2 H 1.64 0.02 2 331 37 37 MET HB3 H 1.48 0.02 2 332 37 37 MET C C 173.9 0.3 1 333 37 37 MET CA C 55.5 0.3 1 334 37 37 MET CB C 35.7 0.3 1 335 37 37 MET CG C 31.3 0.3 1 336 37 37 MET N N 123.0 0.3 1 337 38 38 GLU H H 8.94 0.02 1 338 38 38 GLU HA H 4.29 0.02 1 339 38 38 GLU HB2 H 1.85 0.02 2 340 38 38 GLU HB3 H 1.82 0.02 2 341 38 38 GLU C C 177.0 0.3 1 342 38 38 GLU CA C 55.9 0.3 1 343 38 38 GLU CB C 32.1 0.3 1 344 38 38 GLU CG C 36.1 0.3 1 345 38 38 GLU N N 126.8 0.3 1 346 39 39 GLY C C 173.8 0.3 1 347 39 39 GLY CA C 45.1 0.3 1 348 39 39 GLY N N 112.5 0.3 1 349 40 40 ALA N N 120.6 0.3 1 350 51 51 HIS C C 173.4 0.3 1 351 51 51 HIS CA C 55.5 0.3 1 352 51 51 HIS CB C 30.4 0.3 1 353 52 52 VAL H H 9.40 0.02 1 354 52 52 VAL HA H 4.61 0.02 1 355 52 52 VAL HB H 1.80 0.02 1 356 52 52 VAL C C 172.8 0.3 1 357 52 52 VAL CA C 59.4 0.3 1 358 52 52 VAL CB C 36.5 0.3 1 359 52 52 VAL CG1 C 23.1 0.3 1 360 52 52 VAL CG2 C 17.5 0.3 1 361 52 52 VAL N N 119.1 0.3 1 362 53 53 ILE H H 8.69 0.02 1 363 53 53 ILE HA H 4.01 0.02 1 364 53 53 ILE HB H 1.61 0.02 1 365 53 53 ILE HG12 H 1.09 0.02 2 366 53 53 ILE HG13 H 1.05 0.02 2 367 53 53 ILE C C 177.1 0.3 1 368 53 53 ILE CA C 61.4 0.3 1 369 53 53 ILE CB C 39.0 0.3 1 370 53 53 ILE CG1 C 28.3 0.3 1 371 53 53 ILE CG2 C 14.5 0.3 1 372 53 53 ILE CD1 C 18.1 0.3 1 373 53 53 ILE N N 121.9 0.3 1 374 54 54 VAL H H 8.32 0.02 1 375 54 54 VAL HA H 3.87 0.02 1 376 54 54 VAL HB H 2.47 0.02 1 377 54 54 VAL C C 175.2 0.3 1 378 54 54 VAL CA C 63.6 0.3 1 379 54 54 VAL CB C 32.3 0.3 1 380 54 54 VAL CG1 C 21.9 0.3 1 381 54 54 VAL CG2 C 21.3 0.3 1 382 54 54 VAL N N 129.7 0.3 1 383 55 55 ASP H H 8.15 0.02 1 384 55 55 ASP HA H 4.59 0.02 1 385 55 55 ASP HB2 H 2.86 0.02 2 386 55 55 ASP HB3 H 2.82 0.02 2 387 55 55 ASP C C 176.4 0.3 1 388 55 55 ASP CA C 53.4 0.3 1 389 55 55 ASP CB C 43.2 0.3 1 390 55 55 ASP N N 129.0 0.3 1 391 56 56 PRO HA H 4.17 0.02 1 392 56 56 PRO HB2 H 2.31 0.02 2 393 56 56 PRO HB3 H 2.02 0.02 2 394 56 56 PRO HG2 H 2.04 0.02 2 395 56 56 PRO HG3 H 1.93 0.02 2 396 56 56 PRO HD2 H 3.70 0.02 2 397 56 56 PRO HD3 H 3.91 0.02 2 398 56 56 PRO C C 177.6 0.3 1 399 56 56 PRO CA C 65.7 0.3 1 400 56 56 PRO CB C 32.1 0.3 1 401 56 56 PRO CG C 27.3 0.3 1 402 56 56 PRO CD C 51.2 0.3 1 403 56 56 PRO N N 139.3 0.3 1 404 57 57 ASP H H 9.11 0.02 1 405 57 57 ASP HA H 4.37 0.02 1 406 57 57 ASP HB2 H 2.42 0.02 2 407 57 57 ASP HB3 H 2.30 0.02 2 408 57 57 ASP C C 176.8 0.3 1 409 57 57 ASP CA C 56.4 0.3 1 410 57 57 ASP CB C 39.5 0.3 1 411 57 57 ASP N N 117.2 0.3 1 412 58 58 TYR H H 8.20 0.02 1 413 58 58 TYR HA H 4.36 0.02 1 414 58 58 TYR HB2 H 2.94 0.02 2 415 58 58 TYR HB3 H 2.60 0.02 2 416 58 58 TYR C C 175.9 0.3 1 417 58 58 TYR CA C 59.4 0.3 1 418 58 58 TYR CB C 41.6 0.3 1 419 58 58 TYR N N 115.7 0.3 1 420 59 59 TYR H H 7.42 0.02 1 421 59 59 TYR HA H 3.78 0.02 1 422 59 59 TYR HB2 H 3.04 0.02 2 423 59 59 TYR HB3 H 2.73 0.02 2 424 59 59 TYR CA C 62.8 0.3 1 425 59 59 TYR CB C 39.1 0.3 1 426 59 59 TYR N N 119.8 0.3 1 427 60 60 ASP H H 8.45 0.02 1 428 60 60 ASP HA H 4.36 0.02 1 429 60 60 ASP HB2 H 2.69 0.02 2 430 60 60 ASP HB3 H 2.51 0.02 2 431 60 60 ASP C C 175.8 0.3 1 432 60 60 ASP CA C 56.1 0.3 1 433 60 60 ASP CB C 40.2 0.3 1 434 60 60 ASP N N 115.3 0.3 1 435 61 61 ALA H H 7.31 0.02 1 436 61 61 ALA HA H 4.18 0.02 1 437 61 61 ALA C C 177.7 0.3 1 438 61 61 ALA CA C 52.0 0.3 1 439 61 61 ALA CB C 18.9 0.3 1 440 61 61 ALA N N 120.1 0.3 1 441 62 62 LEU H H 6.78 0.02 1 442 62 62 LEU HA H 4.29 0.02 1 443 62 62 LEU HB2 H 1.53 0.02 2 444 62 62 LEU HB3 H 1.14 0.02 2 445 62 62 LEU HG H 0.82 0.02 1 446 62 62 LEU C C 174.5 0.3 1 447 62 62 LEU CA C 52.8 0.3 1 448 62 62 LEU CB C 41.4 0.3 1 449 62 62 LEU CG C 27.1 0.3 1 450 62 62 LEU CD1 C 26.0 0.3 1 451 62 62 LEU CD2 C 25.0 0.3 1 452 62 62 LEU N N 118.0 0.3 1 453 63 63 PRO HA H 4.32 0.02 1 454 63 63 PRO HB2 H 2.29 0.02 2 455 63 63 PRO HB3 H 1.79 0.02 2 456 63 63 PRO HG2 H 2.09 0.02 2 457 63 63 PRO HG3 H 1.97 0.02 2 458 63 63 PRO HD2 H 3.39 0.02 2 459 63 63 PRO HD3 H 3.81 0.02 2 460 63 63 PRO C C 176.2 0.3 1 461 63 63 PRO CA C 62.4 0.3 1 462 63 63 PRO CB C 31.2 0.3 1 463 63 63 PRO CG C 27.7 0.3 1 464 63 63 PRO CD C 50.3 0.3 1 465 63 63 PRO N N 136.8 0.3 1 466 64 64 GLU H H 8.55 0.02 1 467 64 64 GLU HA H 4.18 0.02 1 468 64 64 GLU C C 175.0 0.3 1 469 64 64 GLU CA C 55.2 0.3 1 470 64 64 GLU CB C 28.5 0.3 1 471 64 64 GLU CG C 36.0 0.3 1 472 64 64 GLU N N 124.2 0.3 1 473 65 65 PRO HA H 4.20 0.02 1 474 65 65 PRO HB2 H 2.31 0.02 2 475 65 65 PRO HB3 H 2.00 0.02 2 476 65 65 PRO HG2 H 2.04 0.02 2 477 65 65 PRO HG3 H 1.93 0.02 2 478 65 65 PRO HD2 H 3.92 0.02 2 479 65 65 PRO HD3 H 3.69 0.02 2 480 65 65 PRO C C 177.3 0.3 1 481 65 65 PRO CA C 63.3 0.3 1 482 65 65 PRO CB C 31.2 0.3 1 483 65 65 PRO CG C 27.3 0.3 1 484 65 65 PRO CD C 51.3 0.3 1 485 65 65 PRO N N 137.7 0.3 1 486 66 66 GLU H H 8.95 0.02 1 487 66 66 GLU HA H 4.33 0.02 1 488 66 66 GLU HG2 H 2.45 0.02 2 489 66 66 GLU HG3 H 2.27 0.02 2 490 66 66 GLU C C 176.9 0.3 1 491 66 66 GLU CA C 55.2 0.3 1 492 66 66 GLU CB C 30.0 0.3 1 493 66 66 GLU CG C 36.0 0.3 1 494 66 66 GLU N N 123.0 0.3 1 495 67 67 ASP H H 8.71 0.02 1 496 67 67 ASP HA H 4.24 0.02 1 497 67 67 ASP HB2 H 2.75 0.02 2 498 67 67 ASP HB3 H 2.54 0.02 2 499 67 67 ASP C C 177.6 0.3 1 500 67 67 ASP CA C 58.1 0.3 1 501 67 67 ASP CB C 40.2 0.3 1 502 67 67 ASP N N 120.5 0.3 1 503 68 68 ASP H H 8.43 0.02 1 504 68 68 ASP HA H 4.24 0.02 1 505 68 68 ASP HB2 H 2.75 0.02 2 506 68 68 ASP HB3 H 2.67 0.02 2 507 68 68 ASP C C 178.2 0.3 1 508 68 68 ASP CA C 57.0 0.3 1 509 68 68 ASP CB C 39.2 0.3 1 510 68 68 ASP N N 116.7 0.3 1 511 69 69 GLU H H 7.39 0.02 1 512 69 69 GLU HA H 4.15 0.02 1 513 69 69 GLU HB2 H 2.07 0.02 2 514 69 69 GLU HB3 H 1.95 0.02 2 515 69 69 GLU C C 177.9 0.3 1 516 69 69 GLU CA C 58.9 0.3 1 517 69 69 GLU CB C 28.7 0.3 1 518 69 69 GLU CG C 34.8 0.3 1 519 69 69 GLU N N 122.7 0.3 1 520 70 70 ASN H H 8.01 0.02 1 521 70 70 ASN HA H 4.36 0.02 1 522 70 70 ASN HD21 H 6.36 0.02 1 523 70 70 ASN HD22 H 7.44 0.02 1 524 70 70 ASN C C 177.9 0.3 1 525 70 70 ASN CA C 56.4 0.3 1 526 70 70 ASN CB C 37.5 0.3 1 527 70 70 ASN N N 118.6 0.3 1 528 70 70 ASN ND2 N 110.1 0.3 1 529 71 71 ASP H H 8.25 0.02 1 530 71 71 ASP HA H 4.25 0.02 1 531 71 71 ASP HB2 H 2.47 0.02 2 532 71 71 ASP HB3 H 2.73 0.02 2 533 71 71 ASP C C 178.7 0.3 1 534 71 71 ASP CA C 57.3 0.3 1 535 71 71 ASP CB C 39.9 0.3 1 536 71 71 ASP N N 119.3 0.3 1 537 72 72 MET H H 7.24 0.02 1 538 72 72 MET HA H 4.37 0.02 1 539 72 72 MET C C 180.5 0.3 1 540 72 72 MET CA C 56.4 0.3 1 541 72 72 MET CB C 35.1 0.3 1 542 72 72 MET CG C 36.2 0.3 1 543 72 72 MET N N 117.4 0.3 1 544 73 73 LEU H H 8.68 0.02 1 545 73 73 LEU HA H 3.76 0.02 1 546 73 73 LEU HB2 H 1.93 0.02 2 547 73 73 LEU HB3 H 1.36 0.02 2 548 73 73 LEU HG H 0.92 0.02 1 549 73 73 LEU C C 178.4 0.3 1 550 73 73 LEU CA C 57.6 0.3 1 551 73 73 LEU CB C 40.8 0.3 1 552 73 73 LEU CG C 25.8 0.3 1 553 73 73 LEU CD1 C 22.2 0.3 1 554 73 73 LEU CD2 C 22.0 0.3 1 555 73 73 LEU N N 122.6 0.3 1 556 74 74 ASP H H 7.49 0.02 1 557 74 74 ASP HA H 4.34 0.02 1 558 74 74 ASP HB2 H 2.67 0.02 2 559 74 74 ASP HB3 H 2.48 0.02 2 560 74 74 ASP C C 177.4 0.3 1 561 74 74 ASP CA C 57.0 0.3 1 562 74 74 ASP CB C 40.9 0.3 1 563 74 74 ASP N N 115.5 0.3 1 564 75 75 LEU H H 6.98 0.02 1 565 75 75 LEU HA H 4.30 0.02 1 566 75 75 LEU HB2 H 1.72 0.02 2 567 75 75 LEU HB3 H 1.56 0.02 2 568 75 75 LEU HG H 1.65 0.02 1 569 75 75 LEU C C 177.2 0.3 1 570 75 75 LEU CA C 54.0 0.3 1 571 75 75 LEU CB C 42.3 0.3 1 572 75 75 LEU CG C 26.3 0.3 1 573 75 75 LEU CD1 C 25.2 0.3 1 574 75 75 LEU CD2 C 22.4 0.3 1 575 75 75 LEU N N 116.3 0.3 1 576 76 76 ALA H H 7.69 0.02 1 577 76 76 ALA HA H 4.10 0.02 1 578 76 76 ALA C C 177.2 0.3 1 579 76 76 ALA CA C 52.2 0.3 1 580 76 76 ALA CB C 18.1 0.3 1 581 76 76 ALA N N 123.9 0.3 1 582 77 77 TYR H H 8.04 0.02 1 583 77 77 TYR HA H 4.43 0.02 1 584 77 77 TYR HB2 H 2.84 0.02 2 585 77 77 TYR HB3 H 2.83 0.02 2 586 77 77 TYR C C 177.1 0.3 1 587 77 77 TYR CA C 57.6 0.3 1 588 77 77 TYR CB C 38.4 0.3 1 589 77 77 TYR N N 122.1 0.3 1 590 78 78 GLY H H 8.46 0.02 1 591 78 78 GLY HA2 H 3.67 0.02 2 592 78 78 GLY HA3 H 3.53 0.02 2 593 78 78 GLY C C 174.4 0.3 1 594 78 78 GLY CA C 46.5 0.3 1 595 78 78 GLY N N 114.0 0.3 1 596 79 79 LEU H H 7.11 0.02 1 597 79 79 LEU HA H 3.79 0.02 1 598 79 79 LEU HB2 H 1.53 0.02 2 599 79 79 LEU HB3 H 1.43 0.02 2 600 79 79 LEU HG H 1.46 0.02 1 601 79 79 LEU C C 176.6 0.3 1 602 79 79 LEU CA C 56.7 0.3 1 603 79 79 LEU CB C 42.6 0.3 1 604 79 79 LEU CG C 26.4 0.3 1 605 79 79 LEU CD1 C 24.8 0.3 1 606 79 79 LEU CD2 C 23.5 0.3 1 607 79 79 LEU N N 119.0 0.3 1 608 80 80 THR H H 9.22 0.02 1 609 80 80 THR HA H 4.86 0.02 1 610 80 80 THR HB H 4.35 0.02 1 611 80 80 THR C C 176.0 0.3 1 612 80 80 THR CA C 60.3 0.3 1 613 80 80 THR CB C 73.7 0.3 1 614 80 80 THR CG2 C 21.7 0.3 1 615 80 80 THR N N 118.2 0.3 1 616 81 81 GLU H H 9.04 0.02 1 617 81 81 GLU HA H 4.11 0.02 1 618 81 81 GLU HB2 H 1.92 0.02 2 619 81 81 GLU HB3 H 1.99 0.02 2 620 81 81 GLU HG2 H 2.25 0.02 2 621 81 81 GLU HG3 H 2.18 0.02 2 622 81 81 GLU C C 176.6 0.3 1 623 81 81 GLU CA C 58.1 0.3 1 624 81 81 GLU CB C 29.4 0.3 1 625 81 81 GLU CG C 36.4 0.3 1 626 81 81 GLU N N 118.0 0.3 1 627 82 82 THR H H 7.67 0.02 1 628 82 82 THR HA H 3.95 0.02 1 629 82 82 THR HB H 4.35 0.02 1 630 82 82 THR C C 174.4 0.3 1 631 82 82 THR CA C 59.5 0.3 1 632 82 82 THR CB C 66.5 0.3 1 633 82 82 THR CG2 C 21.3 0.3 1 634 82 82 THR N N 106.5 0.3 1 635 83 83 SER H H 6.94 0.02 1 636 83 83 SER HA H 5.08 0.02 1 637 83 83 SER HB2 H 4.01 0.02 2 638 83 83 SER HB3 H 3.82 0.02 2 639 83 83 SER C C 173.6 0.3 1 640 83 83 SER CA C 61.7 0.3 1 641 83 83 SER CB C 64.4 0.3 1 642 83 83 SER N N 121.4 0.3 1 643 84 84 ARG H H 9.30 0.02 1 644 84 84 ARG HA H 4.87 0.02 1 645 84 84 ARG HB2 H 1.26 0.02 2 646 84 84 ARG HB3 H 1.95 0.02 2 647 84 84 ARG HG2 H 1.62 0.02 2 648 84 84 ARG HG3 H 1.30 0.02 2 649 84 84 ARG HD2 H 3.66 0.02 2 650 84 84 ARG HD3 H 3.10 0.02 2 651 84 84 ARG C C 175.1 0.3 1 652 84 84 ARG CA C 52.0 0.3 1 653 84 84 ARG CB C 35.1 0.3 1 654 84 84 ARG CG C 27.2 0.3 1 655 84 84 ARG CD C 39.1 0.3 1 656 84 84 ARG N N 119.0 0.3 1 657 85 85 LEU H H 9.43 0.02 1 658 85 85 LEU HA H 3.78 0.02 1 659 85 85 LEU HB2 H 1.45 0.02 2 660 85 85 LEU HB3 H 1.57 0.02 2 661 85 85 LEU HG H 1.46 0.02 1 662 85 85 LEU CA C 56.4 0.3 1 663 85 85 LEU CB C 42.7 0.3 1 664 85 85 LEU CG C 26.2 0.3 1 665 85 85 LEU CD1 C 24.7 0.3 1 666 85 85 LEU CD2 C 23.4 0.3 1 667 85 85 LEU N N 120.6 0.3 1 668 88 88 GLN HA H 4.43 0.02 1 669 88 88 GLN C C 175.2 0.3 1 670 88 88 GLN CA C 53.7 0.3 1 671 88 88 GLN CB C 29.7 0.3 1 672 89 89 ILE H H 6.96 0.02 1 673 89 89 ILE HA H 4.20 0.02 1 674 89 89 ILE HB H 1.62 0.02 1 675 89 89 ILE HG12 H 1.09 0.02 2 676 89 89 ILE HG13 H 1.44 0.02 2 677 89 89 ILE C C 173.7 0.3 1 678 89 89 ILE CA C 59.7 0.3 1 679 89 89 ILE CB C 39.0 0.3 1 680 89 89 ILE CG1 C 25.1 0.3 1 681 89 89 ILE CG2 C 12.9 0.3 1 682 89 89 ILE CD1 C 17.8 0.3 1 683 89 89 ILE N N 118.7 0.3 1 684 90 90 LYS H H 8.32 0.02 1 685 90 90 LYS HA H 4.45 0.02 1 686 90 90 LYS HB2 H 1.47 0.02 2 687 90 90 LYS HB3 H 1.30 0.02 2 688 90 90 LYS HG2 H 1.18 0.02 2 689 90 90 LYS HG3 H 1.13 0.02 2 690 90 90 LYS C C 176.2 0.3 1 691 90 90 LYS CA C 54.2 0.3 1 692 90 90 LYS CB C 34.6 0.3 1 693 90 90 LYS CG C 25.5 0.3 1 694 90 90 LYS CD C 29.5 0.3 1 695 90 90 LYS CE C 41.8 0.3 1 696 90 90 LYS N N 124.1 0.3 1 697 91 91 MET H H 8.62 0.02 1 698 91 91 MET HA H 4.33 0.02 1 699 91 91 MET HG2 H 2.41 0.02 2 700 91 91 MET HG3 H 2.27 0.02 2 701 91 91 MET C C 177.0 0.3 1 702 91 91 MET CA C 54.5 0.3 1 703 91 91 MET CB C 29.9 0.3 1 704 91 91 MET CG C 31.8 0.3 1 705 91 91 MET N N 118.3 0.3 1 706 92 92 SER H H 6.98 0.02 1 707 92 92 SER HA H 4.61 0.02 1 708 92 92 SER HB2 H 4.14 0.02 2 709 92 92 SER HB3 H 3.76 0.02 2 710 92 92 SER C C 174.0 0.3 1 711 92 92 SER CA C 56.7 0.3 1 712 92 92 SER CB C 66.4 0.3 1 713 92 92 SER N N 116.6 0.3 1 714 93 93 LYS H H 9.27 0.02 1 715 93 93 LYS HA H 3.97 0.02 1 716 93 93 LYS HB2 H 1.87 0.02 2 717 93 93 LYS HB3 H 1.76 0.02 2 718 93 93 LYS HG2 H 1.44 0.02 2 719 93 93 LYS HG3 H 1.33 0.02 2 720 93 93 LYS HE2 H 2.98 0.02 2 721 93 93 LYS HE3 H 3.08 0.02 2 722 93 93 LYS C C 177.9 0.3 1 723 93 93 LYS CA C 59.4 0.3 1 724 93 93 LYS CB C 31.8 0.3 1 725 93 93 LYS CG C 26.6 0.3 1 726 93 93 LYS CD C 29.6 0.3 1 727 93 93 LYS CE C 42.4 0.3 1 728 93 93 LYS N N 121.7 0.3 1 729 94 94 ASP H H 8.04 0.02 1 730 94 94 ASP HA H 4.36 0.02 1 731 94 94 ASP HB2 H 2.49 0.02 2 732 94 94 ASP HB3 H 2.70 0.02 2 733 94 94 ASP C C 177.0 0.3 1 734 94 94 ASP CA C 56.4 0.3 1 735 94 94 ASP CB C 40.6 0.3 1 736 94 94 ASP N N 116.6 0.3 1 737 95 95 ILE H H 7.28 0.02 1 738 95 95 ILE HA H 4.66 0.02 1 739 95 95 ILE HB H 2.26 0.02 1 740 95 95 ILE HG12 H 1.19 0.02 2 741 95 95 ILE HG13 H 1.47 0.02 2 742 95 95 ILE C C 173.3 0.3 1 743 95 95 ILE CA C 60.0 0.3 1 744 95 95 ILE CB C 37.9 0.3 1 745 95 95 ILE CG1 C 25.7 0.3 1 746 95 95 ILE CG2 C 17.7 0.3 1 747 95 95 ILE CD1 C 14.9 0.3 1 748 95 95 ILE N N 108.9 0.3 1 749 96 96 ASP H H 6.96 0.02 1 750 96 96 ASP HA H 4.18 0.02 1 751 96 96 ASP HB2 H 2.77 0.02 2 752 96 96 ASP HB3 H 2.69 0.02 2 753 96 96 ASP C C 177.6 0.3 1 754 96 96 ASP CA C 56.4 0.3 1 755 96 96 ASP CB C 41.7 0.3 1 756 96 96 ASP N N 119.7 0.3 1 757 97 97 GLY H H 9.26 0.02 1 758 97 97 GLY HA2 H 3.16 0.02 2 759 97 97 GLY HA3 H 4.13 0.02 2 760 97 97 GLY C C 173.2 0.3 1 761 97 97 GLY CA C 45.0 0.3 1 762 97 97 GLY N N 118.5 0.3 1 763 98 98 ILE H H 7.66 0.02 1 764 98 98 ILE HA H 4.60 0.02 1 765 98 98 ILE HB H 1.74 0.02 1 766 98 98 ILE HG12 H 1.29 0.02 2 767 98 98 ILE HG13 H 0.92 0.02 2 768 98 98 ILE CA C 61.3 0.3 1 769 98 98 ILE CB C 37.4 0.3 1 770 98 98 ILE CG1 C 27.7 0.3 1 771 98 98 ILE CG2 C 17.8 0.3 1 772 98 98 ILE CD1 C 13.6 0.3 1 773 98 98 ILE N N 121.3 0.3 1 774 99 99 ARG HA H 5.35 0.02 1 775 99 99 ARG HB2 H 1.51 0.02 2 776 99 99 ARG HB3 H 1.57 0.02 2 777 99 99 ARG HG2 H 1.46 0.02 2 778 99 99 ARG HG3 H 1.26 0.02 2 779 99 99 ARG C C 174.9 0.3 1 780 99 99 ARG CA C 52.8 0.3 1 781 99 99 ARG CB C 33.2 0.3 1 782 99 99 ARG CG C 26.8 0.3 1 783 99 99 ARG CD C 43.9 0.3 1 784 100 100 VAL H H 8.44 0.02 1 785 100 100 VAL HA H 4.82 0.02 1 786 100 100 VAL HB H 1.60 0.02 1 787 100 100 VAL C C 172.3 0.3 1 788 100 100 VAL CA C 57.9 0.3 1 789 100 100 VAL CB C 34.8 0.3 1 790 100 100 VAL CG1 C 22.6 0.3 1 791 100 100 VAL CG2 C 19.0 0.3 1 792 100 100 VAL N N 115.1 0.3 1 793 101 101 ALA H H 9.07 0.02 1 794 101 101 ALA HA H 5.31 0.02 1 795 101 101 ALA C C 177.1 0.3 1 796 101 101 ALA CA C 49.7 0.3 1 797 101 101 ALA CB C 21.5 0.3 1 798 101 101 ALA N N 123.5 0.3 1 799 102 102 LEU H H 8.23 0.02 1 800 102 102 LEU HA H 4.57 0.02 1 801 102 102 LEU HB2 H 1.75 0.02 2 802 102 102 LEU HB3 H 1.89 0.02 2 803 102 102 LEU HG H 1.69 0.02 1 804 102 102 LEU C C 174.6 0.3 1 805 102 102 LEU CA C 55.7 0.3 1 806 102 102 LEU CB C 40.6 0.3 1 807 102 102 LEU CG C 28.4 0.3 1 808 102 102 LEU CD1 C 24.8 0.3 1 809 102 102 LEU CD2 C 23.5 0.3 1 810 102 102 LEU N N 120.6 0.3 1 811 103 103 PRO HA H 4.29 0.02 1 812 103 103 PRO HD2 H 3.90 0.02 2 813 103 103 PRO HD3 H 3.61 0.02 2 814 103 103 PRO C C 176.1 0.3 1 815 103 103 PRO CA C 62.3 0.3 1 816 103 103 PRO CB C 31.9 0.3 1 817 103 103 PRO CG C 27.6 0.3 1 818 103 103 PRO CD C 50.9 0.3 1 819 103 103 PRO N N 135.1 0.3 1 820 104 104 GLN N N 122.0 0.3 1 821 105 105 MET H H 8.22 0.02 1 822 105 105 MET HA H 4.37 0.02 1 823 105 105 MET HB2 H 4.07 0.02 1 824 106 106 THR C C 173.4 0.3 1 825 106 106 THR CA C 61.2 0.3 1 826 106 106 THR CB C 70.6 0.3 1 827 106 106 THR CG2 C 21.8 0.3 1 828 106 106 THR N N 114.5 0.3 1 829 107 107 ARG H H 8.22 0.02 1 830 107 107 ARG HA H 4.24 0.02 1 831 107 107 ARG C C 175.1 0.3 1 832 107 107 ARG CA C 55.7 0.3 1 833 107 107 ARG CB C 29.8 0.3 1 834 107 107 ARG N N 122.8 0.3 1 835 108 108 ASN H H 8.32 0.02 1 836 108 108 ASN HA H 4.42 0.02 1 837 108 108 ASN C C 176.9 0.3 1 838 108 108 ASN CA C 54.5 0.3 1 839 108 108 ASN CB C 39.1 0.3 1 840 108 108 ASN N N 121.9 0.3 1 841 109 109 VAL H H 8.45 0.02 1 842 109 109 VAL C C 175.7 0.3 1 843 109 109 VAL CA C 63.1 0.3 1 844 109 109 VAL CB C 33.1 0.3 1 845 109 109 VAL N N 121.2 0.3 1 846 110 110 ASN C C 174.8 0.3 1 847 110 110 ASN CA C 53.1 0.3 1 848 110 110 ASN CB C 38.9 0.3 1 849 110 110 ASN N N 121.2 0.3 1 850 111 111 ASN C C 174.9 0.3 1 851 111 111 ASN CA C 53.4 0.3 1 852 111 111 ASN CB C 38.9 0.3 1 853 111 111 ASN N N 119.5 0.3 1 854 112 112 ASN HA H 4.58 0.02 1 855 112 112 ASN HB2 H 2.75 0.02 2 856 112 112 ASN HB3 H 2.67 0.02 2 857 112 112 ASN C C 174.7 0.3 1 858 112 112 ASN CA C 53.3 0.3 1 859 112 112 ASN CB C 39.0 0.3 1 860 112 112 ASN N N 118.8 0.3 1 861 113 113 ASP H H 8.06 0.02 1 862 113 113 ASP HA H 4.44 0.02 1 863 113 113 ASP HB2 H 2.40 0.02 2 864 113 113 ASP HB3 H 2.61 0.02 2 865 113 113 ASP C C 175.7 0.3 1 866 113 113 ASP CA C 54.3 0.3 1 867 113 113 ASP CB C 40.8 0.3 1 868 113 113 ASP N N 120.0 0.3 1 869 114 114 PHE H H 8.00 0.02 1 870 114 114 PHE HA H 4.61 0.02 1 871 114 114 PHE HB2 H 3.16 0.02 2 872 114 114 PHE HB3 H 2.91 0.02 2 873 114 114 PHE C C 175.0 0.3 1 874 114 114 PHE CA C 57.6 0.3 1 875 114 114 PHE CB C 39.2 0.3 1 876 114 114 PHE N N 120.0 0.3 1 877 115 115 SER H H 7.77 0.02 1 878 115 115 SER HA H 4.15 0.02 1 879 115 115 SER CA C 60.2 0.3 1 880 115 115 SER CB C 64.7 0.3 1 881 115 115 SER N N 122.4 0.3 1 stop_ save_