data_19718 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Yah1 reduced ; _BMRB_accession_number 19718 _BMRB_flat_file_name bmr19718.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" 362 "13C chemical shifts" 347 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-11-17 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19717 'Yah1 oxidized' stop_ _Original_release_date 2014-11-17 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 reduced' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Yah1 reduced' $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 'CYF/CY2/CY3/CY4 2FE2S Modified Cys that are carrying the iron sulfur 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 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 19717 entity 100.00 115 100.00 100.00 6.41e-78 PDB 2MJD "Oxidized Yeast Adrenodoxin Homolog 1" 100.00 115 100.00 100.00 6.41e-78 PDB 2MJE "Reduced Yeast Adrenodoxin Homolog 1" 100.00 115 100.00 100.00 6.41e-78 DBJ GAA26726 "K7_Yah1p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 172 100.00 100.00 9.21e-79 EMBL CAA91592 "putative protein [Saccharomyces cerevisiae]" 100.00 172 100.00 100.00 9.31e-79 EMBL CAA97975 "unnamed protein product [Saccharomyces cerevisiae]" 100.00 172 100.00 100.00 9.31e-79 EMBL CAY86707 "Yah1p [Saccharomyces cerevisiae EC1118]" 100.00 172 100.00 100.00 9.31e-79 GB AHY77932 "Yah1p [Saccharomyces cerevisiae YJM993]" 100.00 172 100.00 100.00 9.31e-79 GB AJP41900 "Yah1p [Saccharomyces cerevisiae YJM1078]" 100.00 172 100.00 100.00 9.31e-79 GB AJU23344 "Yah1p [Saccharomyces cerevisiae YJM1526]" 100.00 172 100.00 100.00 9.31e-79 GB AJU24032 "Yah1p [Saccharomyces cerevisiae YJM1549]" 100.00 172 100.00 100.00 9.21e-79 GB AJU24707 "Yah1p [Saccharomyces cerevisiae YJM1574]" 100.00 172 100.00 100.00 9.31e-79 REF NP_015071 "adrenodoxin [Saccharomyces cerevisiae S288c]" 100.00 172 100.00 100.00 9.31e-79 SP Q12184 "RecName: Full=Adrenodoxin homolog, mitochondrial; AltName: Full=Mitochondrial ferredoxin; Flags: Precursor" 100.00 172 100.00 100.00 9.31e-79 TPG DAA11185 "TPA: adrenodoxin [Saccharomyces cerevisiae S288c]" 100.00 172 100.00 100.00 9.31e-79 stop_ 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 0.8 mM '[U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium dithionite' 1 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 0.8 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 processing 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_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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_3D_HCACO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _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' 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 0.00 internal direct . . . 1.000000000 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_ _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 reduced' _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 56.1 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 30.1 0.3 1 11 3 3 GLU N N 121.2 0.3 1 12 4 4 LEU H H 8.46 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 175.6 0.3 1 18 4 4 LEU CA C 53.1 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 122.4 0.3 1 24 5 5 LYS H H 8.57 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 175.1 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 119.3 0.3 1 35 6 6 ILE H H 8.16 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 8.52 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 123.0 0.3 1 55 8 8 PHE H H 9.29 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 124.0 0.3 1 63 9 9 ILE H H 9.17 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 122.7 0.3 1 75 10 10 LEU H H 9.10 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 126.7 0.3 1 87 11 11 LYS H H 8.52 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 118.9 0.3 1 100 12 12 ASP H H 7.69 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 8.10 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 109.2 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 118.0 0.3 1 122 15 15 GLN H H 8.33 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 116.3 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 122.5 0.3 1 151 17 17 THR H H 8.16 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 0.0 0.3 1 159 18 18 TYR H H 9.02 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 CA C 55.7 0.3 1 164 18 18 TYR CB C 41.8 0.3 1 165 18 18 TYR N N 125.6 0.3 1 166 19 19 GLU C C 176.9 0.3 1 167 19 19 GLU CA C 55.6 0.3 1 168 19 19 GLU CB C 30.0 0.3 1 169 20 20 VAL H H 9.16 0.02 1 170 20 20 VAL HA H 4.84 0.02 1 171 20 20 VAL HB H 2.37 0.02 1 172 20 20 VAL C C 173.9 0.3 1 173 20 20 VAL CA C 59.3 0.3 1 174 20 20 VAL CB C 35.4 0.3 1 175 20 20 VAL CG1 C 22.7 0.3 1 176 20 20 VAL CG2 C 18.4 0.3 1 177 20 20 VAL N N 119.0 0.3 1 178 21 21 CYS H H 8.72 0.02 1 179 21 21 CYS HA H 4.76 0.02 1 180 21 21 CYS HB2 H 2.91 0.02 2 181 21 21 CYS HB3 H 2.70 0.02 2 182 21 21 CYS C C 174.1 0.3 1 183 21 21 CYS CA C 57.6 0.3 1 184 21 21 CYS CB C 29.9 0.3 1 185 21 21 CYS N N 117.5 0.3 1 186 22 22 GLU H H 8.54 0.02 1 187 22 22 GLU HA H 3.41 0.02 1 188 22 22 GLU HB2 H 1.89 0.02 2 189 22 22 GLU HB3 H 1.92 0.02 2 190 22 22 GLU HG2 H 2.25 0.02 2 191 22 22 GLU HG3 H 2.16 0.02 2 192 22 22 GLU C C 177.0 0.3 1 193 22 22 GLU CA C 57.8 0.3 1 194 22 22 GLU CB C 29.5 0.3 1 195 22 22 GLU CG C 36.3 0.3 1 196 22 22 GLU N N 120.9 0.3 1 197 23 23 GLY H H 8.72 0.02 1 198 23 23 GLY C C 173.7 0.3 1 199 23 23 GLY CA C 45.1 0.3 1 200 23 23 GLY N N 112.4 0.3 1 201 24 24 GLU H H 7.06 0.02 1 202 24 24 GLU HA H 4.33 0.02 1 203 24 24 GLU HG2 H 2.18 0.02 2 204 24 24 GLU HG3 H 2.26 0.02 2 205 24 24 GLU C C 177.1 0.3 1 206 24 24 GLU CA C 56.8 0.3 1 207 24 24 GLU CB C 30.8 0.3 1 208 24 24 GLU CG C 36.2 0.3 1 209 24 24 GLU N N 119.6 0.3 1 210 25 25 THR H H 9.08 0.02 1 211 25 25 THR HA H 5.51 0.02 1 212 25 25 THR HB H 4.58 0.02 1 213 25 25 THR C C 175.8 0.3 1 214 25 25 THR CA C 59.7 0.3 1 215 25 25 THR CB C 71.4 0.3 1 216 25 25 THR CG2 C 21.6 0.3 1 217 25 25 THR N N 113.6 0.3 1 218 26 26 ILE H H 7.86 0.02 1 219 26 26 ILE HA H 3.63 0.02 1 220 26 26 ILE HB H 2.26 0.02 1 221 26 26 ILE HG12 H 0.93 0.02 2 222 26 26 ILE HG13 H 1.48 0.02 2 223 26 26 ILE C C 177.4 0.3 1 224 26 26 ILE CA C 66.4 0.3 1 225 26 26 ILE CB C 35.7 0.3 1 226 26 26 ILE CG1 C 30.8 0.3 1 227 26 26 ILE CG2 C 18.4 0.3 1 228 26 26 ILE CD1 C 13.3 0.3 1 229 26 26 ILE N N 120.3 0.3 1 230 27 27 LEU H H 6.58 0.02 1 231 27 27 LEU HA H 3.75 0.02 1 232 27 27 LEU HB2 H 1.93 0.02 2 233 27 27 LEU HB3 H 1.36 0.02 2 234 27 27 LEU HG H 1.69 0.02 1 235 27 27 LEU C C 176.7 0.3 1 236 27 27 LEU CA C 57.6 0.3 1 237 27 27 LEU CB C 42.0 0.3 1 238 27 27 LEU CG C 27.0 0.3 1 239 27 27 LEU CD1 C 25.7 0.3 1 240 27 27 LEU CD2 C 22.1 0.3 1 241 27 27 LEU N N 117.6 0.3 1 242 28 28 ASP H H 7.88 0.02 1 243 28 28 ASP HA H 4.25 0.02 1 244 28 28 ASP HB2 H 2.61 0.02 2 245 28 28 ASP HB3 H 2.93 0.02 2 246 28 28 ASP C C 180.6 0.3 1 247 28 28 ASP CA C 57.7 0.3 1 248 28 28 ASP CB C 39.6 0.3 1 249 28 28 ASP N N 120.0 0.3 1 250 29 29 ILE H H 8.34 0.02 1 251 29 29 ILE HA H 3.74 0.02 1 252 29 29 ILE HB H 1.85 0.02 1 253 29 29 ILE HG12 H 1.06 0.02 2 254 29 29 ILE HG13 H 1.88 0.02 2 255 29 29 ILE C C 178.4 0.3 1 256 29 29 ILE CA C 64.8 0.3 1 257 29 29 ILE CB C 39.2 0.3 1 258 29 29 ILE CG1 C 28.3 0.3 1 259 29 29 ILE CG2 C 19.0 0.3 1 260 29 29 ILE CD1 C 15.2 0.3 1 261 29 29 ILE N N 122.1 0.3 1 262 30 30 ALA H H 8.43 0.02 1 263 30 30 ALA HA H 3.34 0.02 1 264 30 30 ALA C C 180.3 0.3 1 265 30 30 ALA CA C 55.5 0.3 1 266 30 30 ALA CB C 19.5 0.3 1 267 30 30 ALA N N 124.1 0.3 1 268 31 31 GLN H H 8.76 0.02 1 269 31 31 GLN HA H 4.16 0.02 1 270 31 31 GLN HB2 H 2.08 0.02 2 271 31 31 GLN HB3 H 1.93 0.02 2 272 31 31 GLN HG2 H 2.57 0.02 2 273 31 31 GLN HG3 H 2.26 0.02 2 274 31 31 GLN HE21 H 6.80 0.02 1 275 31 31 GLN HE22 H 7.22 0.02 1 276 31 31 GLN C C 180.8 0.3 1 277 31 31 GLN CA C 59.4 0.3 1 278 31 31 GLN CB C 27.9 0.3 1 279 31 31 GLN CG C 34.8 0.3 1 280 31 31 GLN N N 116.0 0.3 1 281 31 31 GLN NE2 N 111.0 0.3 1 282 32 32 GLY H H 8.22 0.02 1 283 32 32 GLY HA2 H 3.69 0.02 2 284 32 32 GLY HA3 H 3.73 0.02 2 285 32 32 GLY C C 174.4 0.3 1 286 32 32 GLY CA C 45.9 0.3 1 287 32 32 GLY N N 108.7 0.3 1 288 33 33 HIS H H 6.98 0.02 1 289 33 33 HIS HA H 4.43 0.02 1 290 33 33 HIS HB2 H 2.00 0.02 2 291 33 33 HIS HB3 H 3.20 0.02 2 292 33 33 HIS C C 172.5 0.3 1 293 33 33 HIS CA C 56.1 0.3 1 294 33 33 HIS CB C 28.2 0.3 1 295 33 33 HIS N N 115.0 0.3 1 296 34 34 ASN H H 7.70 0.02 1 297 34 34 ASN HA H 4.33 0.02 1 298 34 34 ASN HB2 H 2.96 0.02 2 299 34 34 ASN HB3 H 2.67 0.02 2 300 34 34 ASN HD21 H 6.69 0.02 1 301 34 34 ASN HD22 H 7.41 0.02 1 302 34 34 ASN C C 174.7 0.3 1 303 34 34 ASN CA C 54.8 0.3 1 304 34 34 ASN CB C 36.7 0.3 1 305 34 34 ASN N N 113.7 0.3 1 306 34 34 ASN ND2 N 112.1 0.3 1 307 35 35 LEU H H 7.98 0.02 1 308 35 35 LEU HA H 4.25 0.02 1 309 35 35 LEU HB2 H 1.20 0.02 2 310 35 35 LEU HB3 H 1.04 0.02 2 311 35 35 LEU HG H 1.30 0.02 1 312 35 35 LEU C C 177.6 0.3 1 313 35 35 LEU CA C 54.0 0.3 1 314 35 35 LEU CB C 41.9 0.3 1 315 35 35 LEU CG C 26.7 0.3 1 316 35 35 LEU CD1 C 24.1 0.3 1 317 35 35 LEU CD2 C 21.3 0.3 1 318 35 35 LEU N N 115.6 0.3 1 319 36 36 ASP H H 8.61 0.02 1 320 36 36 ASP HA H 4.43 0.02 1 321 36 36 ASP HB2 H 2.45 0.02 2 322 36 36 ASP HB3 H 2.67 0.02 2 323 36 36 ASP C C 173.8 0.3 1 324 36 36 ASP CA C 53.7 0.3 1 325 36 36 ASP CB C 38.9 0.3 1 326 36 36 ASP N N 120.1 0.3 1 327 37 37 MET H H 7.67 0.02 1 328 37 37 MET HA H 4.28 0.02 1 329 37 37 MET HB2 H 1.64 0.02 2 330 37 37 MET HB3 H 1.48 0.02 2 331 37 37 MET C C 173.9 0.3 1 332 37 37 MET CA C 55.5 0.3 1 333 37 37 MET CB C 35.7 0.3 1 334 37 37 MET CG C 31.3 0.3 1 335 37 37 MET N N 123.9 0.3 1 336 38 38 GLU H H 9.06 0.02 1 337 38 38 GLU HA H 4.29 0.02 1 338 38 38 GLU HB2 H 1.85 0.02 2 339 38 38 GLU HB3 H 1.82 0.02 2 340 38 38 GLU CA C 55.9 0.3 1 341 38 38 GLU CB C 32.1 0.3 1 342 38 38 GLU CG C 36.1 0.3 1 343 38 38 GLU N N 128.6 0.3 1 344 51 51 HIS C C 173.4 0.3 1 345 51 51 HIS CA C 55.5 0.3 1 346 51 51 HIS CB C 30.4 0.3 1 347 53 53 ILE H H 8.80 0.02 1 348 53 53 ILE HA H 4.01 0.02 1 349 53 53 ILE HB H 1.61 0.02 1 350 53 53 ILE HG12 H 1.09 0.02 2 351 53 53 ILE HG13 H 1.05 0.02 2 352 53 53 ILE C C 177.1 0.3 1 353 53 53 ILE CA C 61.4 0.3 1 354 53 53 ILE CB C 39.0 0.3 1 355 53 53 ILE CG1 C 28.3 0.3 1 356 53 53 ILE CG2 C 14.5 0.3 1 357 53 53 ILE CD1 C 18.1 0.3 1 358 53 53 ILE N N 122.2 0.3 1 359 54 54 VAL H H 8.38 0.02 1 360 54 54 VAL HA H 3.87 0.02 1 361 54 54 VAL HB H 2.47 0.02 1 362 54 54 VAL C C 175.2 0.3 1 363 54 54 VAL CA C 63.6 0.3 1 364 54 54 VAL CB C 32.3 0.3 1 365 54 54 VAL CG1 C 21.9 0.3 1 366 54 54 VAL CG2 C 21.3 0.3 1 367 54 54 VAL N N 130.2 0.3 1 368 55 55 ASP H H 8.16 0.02 1 369 55 55 ASP HA H 4.59 0.02 1 370 55 55 ASP HB2 H 2.86 0.02 2 371 55 55 ASP HB3 H 2.82 0.02 2 372 55 55 ASP CA C 53.4 0.3 1 373 55 55 ASP CB C 43.2 0.3 1 374 55 55 ASP N N 129.1 0.3 1 375 56 56 PRO HA H 4.17 0.02 1 376 56 56 PRO HB2 H 2.31 0.02 2 377 56 56 PRO HB3 H 2.02 0.02 2 378 56 56 PRO HG2 H 2.04 0.02 2 379 56 56 PRO HG3 H 1.93 0.02 2 380 56 56 PRO HD2 H 3.70 0.02 2 381 56 56 PRO HD3 H 3.91 0.02 2 382 56 56 PRO C C 177.6 0.3 1 383 56 56 PRO CA C 65.7 0.3 1 384 56 56 PRO CB C 32.1 0.3 1 385 56 56 PRO CG C 27.3 0.3 1 386 56 56 PRO CD C 51.2 0.3 1 387 57 57 ASP H H 9.11 0.02 1 388 57 57 ASP HA H 4.37 0.02 1 389 57 57 ASP HB2 H 2.42 0.02 2 390 57 57 ASP HB3 H 2.30 0.02 2 391 57 57 ASP C C 176.8 0.3 1 392 57 57 ASP CA C 56.4 0.3 1 393 57 57 ASP CB C 39.5 0.3 1 394 57 57 ASP N N 117.1 0.3 1 395 58 58 TYR H H 8.19 0.02 1 396 58 58 TYR HA H 4.36 0.02 1 397 58 58 TYR HB2 H 2.94 0.02 2 398 58 58 TYR HB3 H 2.60 0.02 2 399 58 58 TYR C C 175.9 0.3 1 400 58 58 TYR CA C 59.4 0.3 1 401 58 58 TYR CB C 41.6 0.3 1 402 58 58 TYR N N 115.8 0.3 1 403 59 59 TYR H H 7.42 0.02 1 404 59 59 TYR HA H 3.78 0.02 1 405 59 59 TYR HB2 H 3.04 0.02 2 406 59 59 TYR HB3 H 2.73 0.02 2 407 59 59 TYR CA C 62.8 0.3 1 408 59 59 TYR CB C 39.1 0.3 1 409 59 59 TYR N N 120.1 0.3 1 410 60 60 ASP H H 8.44 0.02 1 411 60 60 ASP HA H 4.36 0.02 1 412 60 60 ASP HB2 H 2.69 0.02 2 413 60 60 ASP HB3 H 2.51 0.02 2 414 60 60 ASP C C 175.8 0.3 1 415 60 60 ASP CA C 56.1 0.3 1 416 60 60 ASP CB C 40.2 0.3 1 417 60 60 ASP N N 115.2 0.3 1 418 61 61 ALA H H 7.30 0.02 1 419 61 61 ALA HA H 4.18 0.02 1 420 61 61 ALA C C 177.7 0.3 1 421 61 61 ALA CA C 52.0 0.3 1 422 61 61 ALA CB C 18.9 0.3 1 423 61 61 ALA N N 120.2 0.3 1 424 62 62 LEU H H 6.68 0.02 1 425 62 62 LEU HA H 4.29 0.02 1 426 62 62 LEU HB2 H 1.53 0.02 2 427 62 62 LEU HB3 H 1.14 0.02 2 428 62 62 LEU HG H 0.82 0.02 1 429 62 62 LEU CA C 52.8 0.3 1 430 62 62 LEU CB C 41.4 0.3 1 431 62 62 LEU CG C 27.1 0.3 1 432 62 62 LEU CD1 C 26.0 0.3 1 433 62 62 LEU CD2 C 25.0 0.3 1 434 62 62 LEU N N 118.0 0.3 1 435 63 63 PRO HA H 4.32 0.02 1 436 63 63 PRO HB2 H 2.29 0.02 2 437 63 63 PRO HB3 H 1.79 0.02 2 438 63 63 PRO HG2 H 2.09 0.02 2 439 63 63 PRO HG3 H 1.97 0.02 2 440 63 63 PRO HD2 H 3.39 0.02 2 441 63 63 PRO HD3 H 3.81 0.02 2 442 63 63 PRO C C 176.2 0.3 1 443 63 63 PRO CA C 62.4 0.3 1 444 63 63 PRO CB C 31.2 0.3 1 445 63 63 PRO CG C 27.7 0.3 1 446 63 63 PRO CD C 50.3 0.3 1 447 64 64 GLU H H 8.59 0.02 1 448 64 64 GLU HA H 4.18 0.02 1 449 64 64 GLU CA C 55.2 0.3 1 450 64 64 GLU CB C 28.5 0.3 1 451 64 64 GLU CG C 36.0 0.3 1 452 64 64 GLU N N 124.5 0.3 1 453 65 65 PRO HA H 4.17 0.02 1 454 65 65 PRO HB2 H 2.31 0.02 2 455 65 65 PRO HB3 H 2.00 0.02 2 456 65 65 PRO HG2 H 2.04 0.02 2 457 65 65 PRO HG3 H 1.93 0.02 2 458 65 65 PRO HD2 H 3.92 0.02 2 459 65 65 PRO HD3 H 3.69 0.02 2 460 65 65 PRO C C 177.6 0.3 1 461 65 65 PRO CA C 65.7 0.3 1 462 65 65 PRO CB C 31.2 0.3 1 463 65 65 PRO CG C 27.3 0.3 1 464 65 65 PRO CD C 51.3 0.3 1 465 66 66 GLU H H 9.08 0.02 1 466 66 66 GLU HA H 4.33 0.02 1 467 66 66 GLU HG2 H 2.45 0.02 2 468 66 66 GLU HG3 H 2.27 0.02 2 469 66 66 GLU C C 176.9 0.3 1 470 66 66 GLU CA C 55.2 0.3 1 471 66 66 GLU CB C 30.1 0.3 1 472 66 66 GLU CG C 36.0 0.3 1 473 66 66 GLU N N 123.3 0.3 1 474 67 67 ASP H H 8.69 0.02 1 475 67 67 ASP HA H 4.24 0.02 1 476 67 67 ASP HB2 H 2.75 0.02 2 477 67 67 ASP HB3 H 2.54 0.02 2 478 67 67 ASP C C 177.6 0.3 1 479 67 67 ASP CA C 58.1 0.3 1 480 67 67 ASP CB C 40.5 0.3 1 481 67 67 ASP N N 120.1 0.3 1 482 68 68 ASP H H 8.40 0.02 1 483 68 68 ASP HA H 4.24 0.02 1 484 68 68 ASP HB2 H 2.75 0.02 2 485 68 68 ASP HB3 H 2.67 0.02 2 486 68 68 ASP C C 178.2 0.3 1 487 68 68 ASP CA C 57.0 0.3 1 488 68 68 ASP CB C 38.8 0.3 1 489 68 68 ASP N N 116.8 0.3 1 490 69 69 GLU H H 7.53 0.02 1 491 69 69 GLU HA H 4.15 0.02 1 492 69 69 GLU HB2 H 2.07 0.02 2 493 69 69 GLU HB3 H 1.95 0.02 2 494 69 69 GLU C C 177.9 0.3 1 495 69 69 GLU CA C 58.9 0.3 1 496 69 69 GLU CB C 28.7 0.3 1 497 69 69 GLU CG C 34.8 0.3 1 498 69 69 GLU N N 123.6 0.3 1 499 70 70 ASN H H 7.96 0.02 1 500 70 70 ASN HA H 4.36 0.02 1 501 70 70 ASN HD21 H 6.36 0.02 1 502 70 70 ASN HD22 H 7.44 0.02 1 503 70 70 ASN C C 177.9 0.3 1 504 70 70 ASN CA C 56.4 0.3 1 505 70 70 ASN CB C 37.5 0.3 1 506 70 70 ASN N N 119.1 0.3 1 507 70 70 ASN ND2 N 110.1 0.3 1 508 71 71 ASP H H 8.25 0.02 1 509 71 71 ASP HA H 4.25 0.02 1 510 71 71 ASP HB2 H 2.47 0.02 2 511 71 71 ASP HB3 H 2.73 0.02 2 512 71 71 ASP C C 178.7 0.3 1 513 71 71 ASP CA C 57.3 0.3 1 514 71 71 ASP CB C 40.2 0.3 1 515 71 71 ASP N N 118.4 0.3 1 516 72 72 MET H H 7.24 0.02 1 517 72 72 MET HA H 4.37 0.02 1 518 72 72 MET C C 180.5 0.3 1 519 72 72 MET CA C 56.4 0.3 1 520 72 72 MET CB C 35.1 0.3 1 521 72 72 MET CG C 36.2 0.3 1 522 72 72 MET N N 117.3 0.3 1 523 73 73 LEU H H 8.60 0.02 1 524 73 73 LEU HA H 3.76 0.02 1 525 73 73 LEU HB2 H 1.93 0.02 2 526 73 73 LEU HB3 H 1.36 0.02 2 527 73 73 LEU HG H 0.92 0.02 1 528 73 73 LEU C C 178.4 0.3 1 529 73 73 LEU CA C 57.6 0.3 1 530 73 73 LEU CB C 40.8 0.3 1 531 73 73 LEU CG C 25.8 0.3 1 532 73 73 LEU CD1 C 22.2 0.3 1 533 73 73 LEU CD2 C 22.0 0.3 1 534 73 73 LEU N N 123.0 0.3 1 535 74 74 ASP H H 7.25 0.02 1 536 74 74 ASP HA H 4.34 0.02 1 537 74 74 ASP HB2 H 2.67 0.02 2 538 74 74 ASP HB3 H 2.48 0.02 2 539 74 74 ASP C C 177.4 0.3 1 540 74 74 ASP CA C 57.0 0.3 1 541 74 74 ASP CB C 40.9 0.3 1 542 74 74 ASP N N 118.5 0.3 1 543 75 75 LEU H H 7.00 0.02 1 544 75 75 LEU HA H 4.30 0.02 1 545 75 75 LEU HB2 H 1.72 0.02 2 546 75 75 LEU HB3 H 1.56 0.02 2 547 75 75 LEU HG H 1.65 0.02 1 548 75 75 LEU C C 177.2 0.3 1 549 75 75 LEU CA C 54.0 0.3 1 550 75 75 LEU CB C 42.3 0.3 1 551 75 75 LEU CG C 26.3 0.3 1 552 75 75 LEU CD1 C 25.2 0.3 1 553 75 75 LEU CD2 C 22.4 0.3 1 554 75 75 LEU N N 116.3 0.3 1 555 76 76 ALA H H 7.59 0.02 1 556 76 76 ALA HA H 4.10 0.02 1 557 76 76 ALA C C 176.9 0.3 1 558 76 76 ALA CA C 52.2 0.3 1 559 76 76 ALA CB C 17.9 0.3 1 560 76 76 ALA N N 124.6 0.3 1 561 77 77 TYR H H 8.15 0.02 1 562 77 77 TYR HA H 4.43 0.02 1 563 77 77 TYR HB2 H 2.84 0.02 2 564 77 77 TYR HB3 H 2.83 0.02 2 565 77 77 TYR C C 176.8 0.3 1 566 77 77 TYR CA C 57.6 0.3 1 567 77 77 TYR CB C 38.6 0.3 1 568 77 77 TYR N N 122.9 0.3 1 569 78 78 GLY H H 8.32 0.02 1 570 78 78 GLY HA2 H 3.67 0.02 2 571 78 78 GLY HA3 H 3.53 0.02 2 572 78 78 GLY C C 174.5 0.3 1 573 78 78 GLY CA C 46.4 0.3 1 574 78 78 GLY N N 112.9 0.3 1 575 79 79 LEU H H 7.12 0.02 1 576 79 79 LEU HA H 3.79 0.02 1 577 79 79 LEU HB2 H 1.53 0.02 2 578 79 79 LEU HB3 H 1.43 0.02 2 579 79 79 LEU HG H 1.46 0.02 1 580 79 79 LEU C C 176.7 0.3 1 581 79 79 LEU CA C 56.7 0.3 1 582 79 79 LEU CB C 42.6 0.3 1 583 79 79 LEU CG C 26.4 0.3 1 584 79 79 LEU CD1 C 24.8 0.3 1 585 79 79 LEU CD2 C 23.5 0.3 1 586 79 79 LEU N N 119.3 0.3 1 587 80 80 THR H H 9.24 0.02 1 588 80 80 THR HA H 4.86 0.02 1 589 80 80 THR HB H 4.35 0.02 1 590 80 80 THR C C 176.0 0.3 1 591 80 80 THR CA C 60.3 0.3 1 592 80 80 THR CB C 73.7 0.3 1 593 80 80 THR CG2 C 21.7 0.3 1 594 80 80 THR N N 118.5 0.3 1 595 81 81 GLU H H 9.02 0.02 1 596 81 81 GLU HA H 4.11 0.02 1 597 81 81 GLU HB2 H 1.92 0.02 2 598 81 81 GLU HB3 H 1.99 0.02 2 599 81 81 GLU HG2 H 2.25 0.02 2 600 81 81 GLU HG3 H 2.18 0.02 2 601 81 81 GLU C C 176.6 0.3 1 602 81 81 GLU CA C 58.1 0.3 1 603 81 81 GLU CB C 29.4 0.3 1 604 81 81 GLU CG C 36.4 0.3 1 605 81 81 GLU N N 118.0 0.3 1 606 82 82 THR H H 7.63 0.02 1 607 82 82 THR HA H 3.95 0.02 1 608 82 82 THR HB H 4.35 0.02 1 609 82 82 THR C C 174.4 0.3 1 610 82 82 THR CA C 59.5 0.3 1 611 82 82 THR CB C 66.5 0.3 1 612 82 82 THR CG2 C 21.3 0.3 1 613 82 82 THR N N 106.4 0.3 1 614 83 83 SER H H 6.93 0.02 1 615 83 83 SER HA H 5.08 0.02 1 616 83 83 SER HB2 H 4.01 0.02 2 617 83 83 SER HB3 H 3.82 0.02 2 618 83 83 SER C C 173.6 0.3 1 619 83 83 SER CA C 61.7 0.3 1 620 83 83 SER CB C 64.4 0.3 1 621 83 83 SER N N 121.5 0.3 1 622 84 84 ARG H H 9.28 0.02 1 623 84 84 ARG HA H 4.87 0.02 1 624 84 84 ARG HB2 H 1.26 0.02 2 625 84 84 ARG HB3 H 1.95 0.02 2 626 84 84 ARG HG2 H 1.62 0.02 2 627 84 84 ARG HG3 H 1.30 0.02 2 628 84 84 ARG HD2 H 3.66 0.02 2 629 84 84 ARG HD3 H 3.10 0.02 2 630 84 84 ARG C C 175.1 0.3 1 631 84 84 ARG CA C 52.0 0.3 1 632 84 84 ARG CB C 35.1 0.3 1 633 84 84 ARG CG C 27.2 0.3 1 634 84 84 ARG CD C 39.1 0.3 1 635 84 84 ARG N N 119.3 0.3 1 636 88 88 GLN HA H 4.43 0.02 1 637 88 88 GLN C C 175.2 0.3 1 638 88 88 GLN CA C 53.7 0.3 1 639 88 88 GLN CB C 29.7 0.3 1 640 90 90 LYS H H 8.33 0.02 1 641 90 90 LYS HA H 4.45 0.02 1 642 90 90 LYS HB2 H 1.47 0.02 2 643 90 90 LYS HB3 H 1.30 0.02 2 644 90 90 LYS HG2 H 1.18 0.02 2 645 90 90 LYS HG3 H 1.13 0.02 2 646 90 90 LYS C C 176.2 0.3 1 647 90 90 LYS CA C 54.2 0.3 1 648 90 90 LYS CB C 34.6 0.3 1 649 90 90 LYS CG C 25.5 0.3 1 650 90 90 LYS CD C 29.5 0.3 1 651 90 90 LYS CE C 41.8 0.3 1 652 90 90 LYS N N 123.7 0.3 1 653 91 91 MET H H 8.62 0.02 1 654 91 91 MET HA H 4.33 0.02 1 655 91 91 MET HG2 H 2.41 0.02 2 656 91 91 MET HG3 H 2.27 0.02 2 657 91 91 MET C C 177.0 0.3 1 658 91 91 MET CA C 54.5 0.3 1 659 91 91 MET CB C 29.9 0.3 1 660 91 91 MET CG C 31.8 0.3 1 661 91 91 MET N N 118.2 0.3 1 662 92 92 SER H H 6.97 0.02 1 663 92 92 SER HA H 4.61 0.02 1 664 92 92 SER HB2 H 4.14 0.02 2 665 92 92 SER HB3 H 3.76 0.02 2 666 92 92 SER C C 174.0 0.3 1 667 92 92 SER CA C 56.7 0.3 1 668 92 92 SER CB C 66.4 0.3 1 669 92 92 SER N N 117.0 0.3 1 670 93 93 LYS H H 9.26 0.02 1 671 93 93 LYS HA H 3.97 0.02 1 672 93 93 LYS HB2 H 1.87 0.02 2 673 93 93 LYS HB3 H 1.76 0.02 2 674 93 93 LYS HG2 H 1.44 0.02 2 675 93 93 LYS HG3 H 1.33 0.02 2 676 93 93 LYS HE2 H 2.98 0.02 2 677 93 93 LYS HE3 H 3.08 0.02 2 678 93 93 LYS C C 177.9 0.3 1 679 93 93 LYS CA C 59.4 0.3 1 680 93 93 LYS CB C 31.8 0.3 1 681 93 93 LYS CG C 26.6 0.3 1 682 93 93 LYS CD C 29.6 0.3 1 683 93 93 LYS CE C 42.4 0.3 1 684 93 93 LYS N N 121.7 0.3 1 685 94 94 ASP H H 8.02 0.02 1 686 94 94 ASP HA H 4.36 0.02 1 687 94 94 ASP HB2 H 2.49 0.02 2 688 94 94 ASP HB3 H 2.70 0.02 2 689 94 94 ASP C C 177.0 0.3 1 690 94 94 ASP CA C 56.4 0.3 1 691 94 94 ASP CB C 40.6 0.3 1 692 94 94 ASP N N 116.7 0.3 1 693 95 95 ILE H H 7.24 0.02 1 694 95 95 ILE HA H 4.66 0.02 1 695 95 95 ILE HB H 2.26 0.02 1 696 95 95 ILE HG12 H 1.19 0.02 2 697 95 95 ILE HG13 H 1.47 0.02 2 698 95 95 ILE C C 173.3 0.3 1 699 95 95 ILE CA C 60.0 0.3 1 700 95 95 ILE CB C 37.9 0.3 1 701 95 95 ILE CG1 C 25.7 0.3 1 702 95 95 ILE CG2 C 17.7 0.3 1 703 95 95 ILE CD1 C 14.9 0.3 1 704 95 95 ILE N N 109.0 0.3 1 705 96 96 ASP H H 6.95 0.02 1 706 96 96 ASP HA H 4.18 0.02 1 707 96 96 ASP HB2 H 2.77 0.02 2 708 96 96 ASP HB3 H 2.69 0.02 2 709 96 96 ASP C C 177.6 0.3 1 710 96 96 ASP CA C 56.4 0.3 1 711 96 96 ASP CB C 41.7 0.3 1 712 96 96 ASP N N 119.8 0.3 1 713 97 97 GLY H H 9.21 0.02 1 714 97 97 GLY HA2 H 3.16 0.02 2 715 97 97 GLY HA3 H 4.13 0.02 2 716 97 97 GLY C C 173.2 0.3 1 717 97 97 GLY CA C 45.0 0.3 1 718 97 97 GLY N N 118.5 0.3 1 719 98 98 ILE H H 7.66 0.02 1 720 98 98 ILE HA H 4.60 0.02 1 721 98 98 ILE HB H 1.74 0.02 1 722 98 98 ILE HG12 H 1.29 0.02 2 723 98 98 ILE HG13 H 0.92 0.02 2 724 98 98 ILE CA C 61.3 0.3 1 725 98 98 ILE CB C 37.4 0.3 1 726 98 98 ILE CG1 C 27.7 0.3 1 727 98 98 ILE CG2 C 17.8 0.3 1 728 98 98 ILE CD1 C 13.6 0.3 1 729 98 98 ILE N N 121.3 0.3 1 730 99 99 ARG HA H 5.35 0.02 1 731 99 99 ARG HB2 H 1.51 0.02 2 732 99 99 ARG HB3 H 1.57 0.02 2 733 99 99 ARG HG2 H 1.46 0.02 2 734 99 99 ARG HG3 H 1.26 0.02 2 735 99 99 ARG C C 174.9 0.3 1 736 99 99 ARG CA C 52.8 0.3 1 737 99 99 ARG CB C 33.2 0.3 1 738 99 99 ARG CG C 26.8 0.3 1 739 99 99 ARG CD C 43.9 0.3 1 740 100 100 VAL H H 8.44 0.02 1 741 100 100 VAL HA H 4.82 0.02 1 742 100 100 VAL HB H 1.60 0.02 1 743 100 100 VAL C C 172.3 0.3 1 744 100 100 VAL CA C 57.9 0.3 1 745 100 100 VAL CB C 35.0 0.3 1 746 100 100 VAL CG1 C 22.6 0.3 1 747 100 100 VAL CG2 C 19.0 0.3 1 748 100 100 VAL N N 114.9 0.3 1 749 101 101 ALA H H 9.04 0.02 1 750 101 101 ALA HA H 5.31 0.02 1 751 101 101 ALA C C 177.1 0.3 1 752 101 101 ALA CA C 49.5 0.3 1 753 101 101 ALA CB C 21.5 0.3 1 754 101 101 ALA N N 123.4 0.3 1 755 102 102 LEU H H 8.26 0.02 1 756 102 102 LEU HA H 4.57 0.02 1 757 102 102 LEU HB2 H 1.75 0.02 2 758 102 102 LEU HB3 H 1.89 0.02 2 759 102 102 LEU HG H 1.69 0.02 1 760 102 102 LEU CA C 54.9 0.3 1 761 102 102 LEU CB C 40.6 0.3 1 762 102 102 LEU CG C 28.4 0.3 1 763 102 102 LEU CD1 C 24.8 0.3 1 764 102 102 LEU CD2 C 23.5 0.3 1 765 102 102 LEU N N 120.6 0.3 1 766 112 112 ASN HA H 4.58 0.02 1 767 112 112 ASN HB2 H 2.75 0.02 2 768 112 112 ASN HB3 H 2.67 0.02 2 769 112 112 ASN C C 174.6 0.3 1 770 112 112 ASN CA C 53.1 0.3 1 771 112 112 ASN CB C 39.4 0.3 1 772 113 113 ASP H H 8.04 0.02 1 773 113 113 ASP HA H 4.44 0.02 1 774 113 113 ASP HB2 H 2.40 0.02 2 775 113 113 ASP HB3 H 2.61 0.02 2 776 113 113 ASP C C 175.7 0.3 1 777 113 113 ASP CA C 54.3 0.3 1 778 113 113 ASP CB C 40.8 0.3 1 779 113 113 ASP N N 120.3 0.3 1 780 114 114 PHE H H 8.11 0.02 1 781 114 114 PHE HA H 4.61 0.02 1 782 114 114 PHE HB2 H 3.16 0.02 2 783 114 114 PHE HB3 H 2.91 0.02 2 784 114 114 PHE C C 174.9 0.3 1 785 114 114 PHE CA C 57.6 0.3 1 786 114 114 PHE CB C 39.2 0.3 1 787 114 114 PHE N N 120.1 0.3 1 788 115 115 SER H H 7.78 0.02 1 789 115 115 SER HA H 4.15 0.02 1 790 115 115 SER CA C 60.2 0.3 1 791 115 115 SER CB C 64.7 0.3 1 792 115 115 SER N N 122.5 0.3 1 stop_ save_