data_18488 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments of an oxidizied and mutant form of sulfiredoxin from Saccharomyces cervisiae ; _BMRB_accession_number 18488 _BMRB_flat_file_name bmr18488.str _Entry_type original _Submission_date 2012-05-29 _Accession_date 2012-05-29 _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 Averlant-Petit Marie-Christine . . 2 Beaufils Chrystel . . 3 Rahuel-Clermont Sophie . . 4 Branlant Guy . . 5 Kriznik Alexandre . . 6 Modh-Yahaya Normi . . 7 Roussel Xavier . . 8 Legrand Baptiste . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 451 "13C chemical shifts" 435 "15N chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-07-02 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 18486 'reduced sulfiredoxin' stop_ _Original_release_date 2012-07-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The rate-limiting step of sulfiredoxin is associated with the transfer of the gamma-phosphate of ATP to the sulfinic acid of overoxidized typical 2-Cys peroxiredoxins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21237158 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Roussel Xavier . . 2 Boukhenouna Samia . . 3 Rahuel-Clermont Sophie . . 4 Branlant Guy . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 585 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 574 _Page_last 578 _Year 2011 _Details . loop_ _Keyword ATP Peroxiredoxin 'Phosphoryl anhydride intermediate' 'Rate-limiting step' 'Sulfinic acid' Sulfiredoxin; stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Oxydizied Sulfiredoxin C106V' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Oxydizied Sulfiredoxin C106V' $Oxydizied_Sulfiredoxin_C106V stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Oxydizied_Sulfiredoxin_C106V _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Oxydizied_Sulfiredoxin_C106V _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'oxydoreduction enzyme' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; MSLQSNSVKPTEIPLSEIRR PLAPVLDPQKIDAMVATMKG IPTASKTCSLEQAEAAASAG ELPPVDVLGVRVKGQTLYYA FGGCHRLQAYDRRARETQNA AFPVRVRVLPATPRQIRMYL GSSLDIE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 LEU 4 GLN 5 SER 6 ASN 7 SER 8 VAL 9 LYS 10 PRO 11 THR 12 GLU 13 ILE 14 PRO 15 LEU 16 SER 17 GLU 18 ILE 19 ARG 20 ARG 21 PRO 22 LEU 23 ALA 24 PRO 25 VAL 26 LEU 27 ASP 28 PRO 29 GLN 30 LYS 31 ILE 32 ASP 33 ALA 34 MET 35 VAL 36 ALA 37 THR 38 MET 39 LYS 40 GLY 41 ILE 42 PRO 43 THR 44 ALA 45 SER 46 LYS 47 THR 48 CYS 49 SER 50 LEU 51 GLU 52 GLN 53 ALA 54 GLU 55 ALA 56 ALA 57 ALA 58 SER 59 ALA 60 GLY 61 GLU 62 LEU 63 PRO 64 PRO 65 VAL 66 ASP 67 VAL 68 LEU 69 GLY 70 VAL 71 ARG 72 VAL 73 LYS 74 GLY 75 GLN 76 THR 77 LEU 78 TYR 79 TYR 80 ALA 81 PHE 82 GLY 83 GLY 84 CYS 85 HIS 86 ARG 87 LEU 88 GLN 89 ALA 90 TYR 91 ASP 92 ARG 93 ARG 94 ALA 95 ARG 96 GLU 97 THR 98 GLN 99 ASN 100 ALA 101 ALA 102 PHE 103 PRO 104 VAL 105 ARG 106 VAL 107 ARG 108 VAL 109 LEU 110 PRO 111 ALA 112 THR 113 PRO 114 ARG 115 GLN 116 ILE 117 ARG 118 MET 119 TYR 120 LEU 121 GLY 122 SER 123 SER 124 LEU 125 ASP 126 ILE 127 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 18486 Reduced_Sulfiredoxin 100.00 127 99.21 99.21 6.08e-85 DBJ GAA24640 "K7_Srx1p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 127 99.21 99.21 6.08e-85 EMBL CAA81924 "unnamed protein product [Saccharomyces cerevisiae]" 100.00 127 99.21 99.21 6.08e-85 EMBL CAY81004 "Srx1p [Saccharomyces cerevisiae EC1118]" 100.00 127 99.21 99.21 6.08e-85 GB AAS56676 "YKL086W [Saccharomyces cerevisiae]" 100.00 127 99.21 99.21 6.08e-85 GB AHY76158 "Srx1p [Saccharomyces cerevisiae YJM993]" 100.00 127 99.21 99.21 6.08e-85 GB AJP39952 "Srx1p [Saccharomyces cerevisiae YJM1078]" 100.00 127 98.43 99.21 1.89e-84 GB AJS30150 "Srx1p [Saccharomyces cerevisiae YJM189]" 100.00 127 99.21 99.21 6.08e-85 GB AJS30452 "Srx1p [Saccharomyces cerevisiae YJM193]" 100.00 127 98.43 98.43 2.72e-84 REF NP_012837 "sulfiredoxin [Saccharomyces cerevisiae S288c]" 100.00 127 99.21 99.21 6.08e-85 SP P36077 "RecName: Full=Sulfiredoxin; AltName: Full=Sulphiredoxin" 100.00 127 99.21 99.21 6.08e-85 TPG DAA09072 "TPA: sulfiredoxin [Saccharomyces cerevisiae S288c]" 100.00 127 99.21 99.21 6.08e-85 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Oxydizied_Sulfiredoxin_C106V '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 $Oxydizied_Sulfiredoxin_C106V 'recombinant technology' . Escherichia coli C41(DE3) 'pET20bSrx C106V' 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 $Oxydizied_Sulfiredoxin_C106V 0.55 mM [U-15N] H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' NaPi 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' DTT 50 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 $Oxydizied_Sulfiredoxin_C106V 0.55 mM '[U-13C; U-15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' NaPi 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' DTT 50 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Oxydizied_Sulfiredoxin_C106V 0.55 mM '[U-13C; U-15N; U-2H]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' NaPi 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' DTT 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details 'Cryoprobe Service Commun Universite de Lorraine' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details 'ICSN Gif sur Yvette, France, French facility' save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'NaPi 50mM; NaCl 100mM; DTT 50mM; pH=6; 5% D2O; C=0.55mM; V=300uL' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6 . 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 water H 1 protons ppm 4.7 internal direct . . . 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Oxydizied Sulfiredoxin C106V' _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 3 3 LEU C C 177.930 0.3 1 2 3 3 LEU CA C 55.694 0.3 1 3 3 3 LEU CB C 41.874 0.3 1 4 4 4 GLN H H 8.434 0.020 1 5 4 4 GLN HA H 4.257 0.020 1 6 4 4 GLN HB2 H 2.005 0.020 1 7 4 4 GLN HB3 H 2.005 0.020 1 8 4 4 GLN HG2 H 2.283 0.020 1 9 4 4 GLN HG3 H 2.283 0.020 1 10 4 4 GLN C C 176.673 0.3 1 11 4 4 GLN CA C 56.104 0.3 1 12 4 4 GLN CB C 29.470 0.3 1 13 4 4 GLN CG C 33.847 0.3 1 14 4 4 GLN N N 121.598 0.3 1 15 5 5 SER H H 8.294 0.020 1 16 5 5 SER HA H 4.322 0.020 1 17 5 5 SER HB2 H 3.770 0.020 1 18 5 5 SER HB3 H 3.770 0.020 1 19 5 5 SER C C 174.966 0.3 1 20 5 5 SER CA C 58.640 0.3 1 21 5 5 SER CB C 63.744 0.3 1 22 5 5 SER N N 117.377 0.3 1 23 6 6 ASN H H 8.395 0.020 1 24 6 6 ASN HA H 4.661 0.020 1 25 6 6 ASN HB2 H 2.749 0.020 1 26 6 6 ASN HB3 H 2.749 0.020 1 27 6 6 ASN C C 175.779 0.3 1 28 6 6 ASN CA C 53.281 0.3 1 29 6 6 ASN CB C 38.877 0.3 1 30 6 6 ASN N N 121.005 0.3 1 31 7 7 SER H H 8.133 0.020 1 32 7 7 SER HA H 4.355 0.020 1 33 7 7 SER HB2 H 3.773 0.020 1 34 7 7 SER HB3 H 3.773 0.020 1 35 7 7 SER C C 174.803 0.3 1 36 7 7 SER CA C 58.573 0.3 1 37 7 7 SER CB C 63.954 0.3 1 38 7 7 SER N N 116.039 0.3 1 39 8 8 VAL H H 7.993 0.020 1 40 8 8 VAL HA H 4.030 0.020 1 41 8 8 VAL HB H 1.939 0.020 1 42 8 8 VAL HG1 H 0.848 0.020 1 43 8 8 VAL HG2 H 0.817 0.020 1 44 8 8 VAL C C 176.375 0.3 1 45 8 8 VAL CA C 62.345 0.3 1 46 8 8 VAL CB C 32.635 0.3 1 47 8 8 VAL CG1 C 20.932 0.3 1 48 8 8 VAL CG2 C 20.932 0.3 1 49 8 8 VAL N N 122.234 0.3 1 50 9 9 LYS H H 8.357 0.020 1 51 9 9 LYS HA H 4.523 0.020 1 52 9 9 LYS HB2 H 1.710 0.020 2 53 9 9 LYS HB3 H 1.633 0.020 2 54 9 9 LYS HG2 H 1.376 0.020 1 55 9 9 LYS HG3 H 1.376 0.020 1 56 9 9 LYS HD2 H 1.595 0.020 1 57 9 9 LYS HD3 H 1.595 0.020 1 58 9 9 LYS HE2 H 2.599 0.020 1 59 9 9 LYS HE3 H 2.599 0.020 1 60 9 9 LYS C C 174.857 0.3 1 61 9 9 LYS CA C 54.146 0.3 1 62 9 9 LYS CB C 32.761 0.3 1 63 9 9 LYS CG C 24.597 0.3 1 64 9 9 LYS CD C 29.671 0.3 1 65 9 9 LYS CE C 40.886 0.3 1 66 9 9 LYS N N 127.346 0.3 1 67 11 11 THR C C 175.159 0.3 1 68 11 11 THR CA C 58.517 0.3 1 69 11 11 THR CB C 63.672 0.3 1 70 12 12 GLU H H 8.197 0.020 1 71 12 12 GLU HA H 4.163 0.020 1 72 12 12 GLU HB2 H 1.915 0.020 2 73 12 12 GLU HB3 H 1.801 0.020 2 74 12 12 GLU HG2 H 2.133 0.020 1 75 12 12 GLU HG3 H 2.133 0.020 1 76 12 12 GLU C C 176.773 0.3 1 77 12 12 GLU CA C 56.254 0.3 1 78 12 12 GLU CB C 30.462 0.3 1 79 12 12 GLU CG C 36.129 0.3 1 80 12 12 GLU N N 122.468 0.3 1 81 13 13 ILE H H 7.915 0.020 1 82 13 13 ILE HA H 3.993 0.020 1 83 13 13 ILE HB H 1.767 0.020 1 84 13 13 ILE HG12 H 1.365 0.020 2 85 13 13 ILE HG13 H 1.065 0.020 2 86 13 13 ILE HG2 H 0.778 0.020 1 87 13 13 ILE HD1 H 0.724 0.020 1 88 13 13 ILE C C 176.719 0.3 1 89 13 13 ILE CA C 61.596 0.3 1 90 13 13 ILE CB C 38.033 0.3 1 91 13 13 ILE CG1 C 27.408 0.3 1 92 13 13 ILE CG2 C 17.427 0.3 1 93 13 13 ILE CD1 C 12.985 0.3 1 94 13 13 ILE N N 121.961 0.3 1 95 14 14 PRO HA H 4.520 0.020 1 96 14 14 PRO HB2 H 2.180 0.020 1 97 14 14 PRO HB3 H 2.180 0.020 1 98 14 14 PRO HG2 H 1.915 0.020 1 99 14 14 PRO HG3 H 1.915 0.020 1 100 14 14 PRO HD2 H 3.525 0.020 1 101 14 14 PRO HD3 H 3.525 0.020 1 102 14 14 PRO C C 179.733 0.3 1 103 14 14 PRO CA C 62.912 0.3 1 104 14 14 PRO CB C 32.141 0.3 1 105 14 14 PRO CG C 27.346 0.3 1 106 14 14 PRO CD C 50.618 0.3 1 107 15 15 LEU H H 8.794 0.020 1 108 15 15 LEU C C 178.901 0.3 1 109 15 15 LEU CA C 58.055 0.3 1 110 15 15 LEU CB C 41.597 0.3 1 111 15 15 LEU N N 125.087 0.3 1 112 16 16 SER H H 7.233 0.020 1 113 16 16 SER HA H 3.980 0.020 1 114 16 16 SER HB2 H 3.630 0.020 1 115 16 16 SER HB3 H 3.630 0.020 1 116 16 16 SER C C 176.185 0.3 1 117 16 16 SER CA C 59.228 0.3 1 118 16 16 SER CB C 62.335 0.3 1 119 16 16 SER N N 108.324 0.3 1 120 17 17 GLU H H 7.846 0.020 1 121 17 17 GLU HA H 4.256 0.020 1 122 17 17 GLU HB2 H 2.273 0.020 1 123 17 17 GLU HB3 H 2.273 0.020 1 124 17 17 GLU HG2 H 2.148 0.020 1 125 17 17 GLU HG3 H 2.148 0.020 1 126 17 17 GLU C C 176.321 0.3 1 127 17 17 GLU CA C 56.153 0.3 1 128 17 17 GLU CB C 33.849 0.3 1 129 17 17 GLU CG C 36.725 0.3 1 130 17 17 GLU N N 120.581 0.3 1 131 18 18 ILE H H 7.408 0.020 1 132 18 18 ILE HA H 3.769 0.020 1 133 18 18 ILE HB H 1.778 0.020 1 134 18 18 ILE HG12 H 1.384 0.020 2 135 18 18 ILE HG13 H 1.022 0.020 2 136 18 18 ILE HG2 H 0.576 0.020 1 137 18 18 ILE HD1 H 0.394 0.020 1 138 18 18 ILE C C 176.210 0.3 1 139 18 18 ILE CA C 62.505 0.3 1 140 18 18 ILE CB C 37.636 0.3 1 141 18 18 ILE CG1 C 28.244 0.3 1 142 18 18 ILE CG2 C 18.348 0.3 1 143 18 18 ILE CD1 C 13.149 0.3 1 144 18 18 ILE N N 119.839 0.3 1 145 19 19 ARG H H 8.882 0.020 1 146 19 19 ARG C C 173.746 0.3 1 147 19 19 ARG N N 129.697 0.3 1 148 21 21 PRO HA H 3.892 0.020 1 149 21 21 PRO HB2 H 2.197 0.020 1 150 21 21 PRO HB3 H 2.197 0.020 1 151 21 21 PRO HG2 H 1.924 0.020 1 152 21 21 PRO HG3 H 1.924 0.020 1 153 21 21 PRO HD2 H 3.789 0.020 1 154 21 21 PRO HD3 H 3.789 0.020 1 155 21 21 PRO CA C 63.639 0.3 1 156 21 21 PRO CB C 32.140 0.3 1 157 21 21 PRO CG C 27.365 0.3 1 158 21 21 PRO CD C 51.126 0.3 1 159 22 22 LEU H H 8.244 0.020 1 160 22 22 LEU C C 177.287 0.3 1 161 22 22 LEU CA C 55.718 0.3 1 162 22 22 LEU CB C 41.919 0.3 1 163 22 22 LEU CG C 26.948 0.3 1 164 22 22 LEU CD1 C 25.511 0.3 1 165 22 22 LEU CD2 C 24.694 0.3 1 166 22 22 LEU N N 122.604 0.3 1 167 23 23 ALA H H 8.101 0.020 1 168 23 23 ALA HA H 4.478 0.020 1 169 23 23 ALA HB H 1.288 0.020 1 170 23 23 ALA C C 175.836 0.3 1 171 23 23 ALA CA C 50.328 0.3 1 172 23 23 ALA CB C 17.934 0.3 1 173 23 23 ALA N N 126.014 0.3 1 174 24 24 PRO HA H 4.305 0.020 1 175 24 24 PRO HB2 H 2.196 0.020 1 176 24 24 PRO HB3 H 2.196 0.020 1 177 24 24 PRO HG2 H 1.813 0.020 1 178 24 24 PRO HG3 H 1.813 0.020 1 179 24 24 PRO HD2 H 3.580 0.020 1 180 24 24 PRO HD3 H 3.580 0.020 1 181 24 24 PRO CA C 63.290 0.3 1 182 24 24 PRO CB C 32.156 0.3 1 183 24 24 PRO CG C 27.421 0.3 1 184 24 24 PRO CD C 51.029 0.3 1 185 25 25 VAL H H 8.138 0.020 1 186 25 25 VAL C C 176.599 0.3 1 187 25 25 VAL CA C 61.963 0.3 1 188 25 25 VAL CB C 32.212 0.3 1 189 25 25 VAL CG1 C 17.605 0.3 1 190 25 25 VAL CG2 C 21.061 0.3 1 191 25 25 VAL N N 120.926 0.3 1 192 26 26 LEU H H 8.229 0.020 1 193 26 26 LEU HA H 4.255 0.020 1 194 26 26 LEU HB2 H 1.514 0.020 1 195 26 26 LEU HB3 H 1.514 0.020 1 196 26 26 LEU HG H 1.590 0.020 1 197 26 26 LEU HD1 H 0.810 0.020 1 198 26 26 LEU HD2 H 0.754 0.020 1 199 26 26 LEU C C 176.537 0.3 1 200 26 26 LEU CA C 56.062 0.3 1 201 26 26 LEU CB C 42.481 0.3 1 202 26 26 LEU CG C 27.057 0.3 1 203 26 26 LEU CD1 C 24.796 0.3 1 204 26 26 LEU CD2 C 23.682 0.3 1 205 26 26 LEU N N 126.696 0.3 1 206 27 27 ASP H H 8.199 0.020 1 207 27 27 ASP C C 176.573 0.3 1 208 27 27 ASP CA C 52.559 0.3 1 209 27 27 ASP CB C 40.935 0.3 1 210 27 27 ASP N N 122.692 0.3 1 211 29 29 GLN C C 176.794 0.3 1 212 29 29 GLN CA C 56.310 0.3 1 213 29 29 GLN CB C 29.894 0.3 1 214 30 30 LYS H H 8.118 0.020 1 215 30 30 LYS HA H 4.206 0.020 1 216 30 30 LYS HB2 H 1.993 0.020 1 217 30 30 LYS HB3 H 1.993 0.020 1 218 30 30 LYS HG2 H 1.339 0.020 1 219 30 30 LYS HG3 H 1.339 0.020 1 220 30 30 LYS HD2 H 1.910 0.020 1 221 30 30 LYS HD3 H 1.910 0.020 1 222 30 30 LYS HE2 H 2.893 0.020 1 223 30 30 LYS HE3 H 2.893 0.020 1 224 30 30 LYS C C 177.527 0.3 1 225 30 30 LYS CA C 56.388 0.3 1 226 30 30 LYS CB C 32.884 0.3 1 227 30 30 LYS CG C 24.896 0.3 1 228 30 30 LYS CD C 29.953 0.3 1 229 30 30 LYS CE C 42.260 0.3 1 230 30 30 LYS N N 120.551 0.3 1 231 31 31 ILE H H 7.887 0.020 1 232 31 31 ILE HA H 3.914 0.020 1 233 31 31 ILE HB H 2.202 0.020 1 234 31 31 ILE HG12 H 1.915 0.020 1 235 31 31 ILE HG13 H 1.915 0.020 1 236 31 31 ILE HG2 H 0.850 0.020 1 237 31 31 ILE C C 175.971 0.3 1 238 31 31 ILE CA C 63.097 0.3 1 239 31 31 ILE CB C 32.160 0.3 1 240 31 31 ILE CG1 C 27.418 0.3 1 241 31 31 ILE CG2 C 21.009 0.3 1 242 31 31 ILE N N 120.235 0.3 1 243 32 32 ASP C C 176.801 0.3 1 244 32 32 ASP CA C 54.445 0.3 1 245 32 32 ASP CB C 41.036 0.3 1 246 33 33 ALA H H 8.054 0.020 1 247 33 33 ALA HA H 4.131 0.020 1 248 33 33 ALA HB H 1.329 0.020 1 249 33 33 ALA C C 178.720 0.3 1 250 33 33 ALA CA C 53.024 0.3 1 251 33 33 ALA CB C 19.043 0.3 1 252 33 33 ALA N N 123.977 0.3 1 253 34 34 MET H H 8.329 0.020 1 254 34 34 MET HA H 4.347 0.020 1 255 34 34 MET HB2 H 1.800 0.020 1 256 34 34 MET HB3 H 1.800 0.020 1 257 34 34 MET HG2 H 2.510 0.020 1 258 34 34 MET HG3 H 2.510 0.020 1 259 34 34 MET C C 176.483 0.3 1 260 34 34 MET CA C 55.884 0.3 1 261 34 34 MET CB C 30.544 0.3 1 262 34 34 MET CG C 32.024 0.3 1 263 34 34 MET N N 117.823 0.3 1 264 35 35 VAL H H 7.964 0.020 1 265 35 35 VAL HA H 3.963 0.020 1 266 35 35 VAL HB H 1.950 0.020 1 267 35 35 VAL HG1 H 0.836 0.020 1 268 35 35 VAL HG2 H 0.836 0.020 1 269 35 35 VAL C C 176.808 0.3 1 270 35 35 VAL CA C 62.599 0.3 1 271 35 35 VAL CB C 32.712 0.3 1 272 35 35 VAL CG1 C 21.003 0.3 1 273 35 35 VAL CG2 C 21.003 0.3 1 274 35 35 VAL N N 120.511 0.3 1 275 36 36 ALA H H 8.278 0.020 1 276 36 36 ALA HA H 4.238 0.020 1 277 36 36 ALA HB H 1.283 0.020 1 278 36 36 ALA C C 178.673 0.3 1 279 36 36 ALA CA C 52.770 0.3 1 280 36 36 ALA CB C 19.235 0.3 1 281 36 36 ALA N N 126.462 0.3 1 282 37 37 THR H H 8.094 0.020 1 283 37 37 THR HA H 4.189 0.020 1 284 37 37 THR HB H 3.768 0.020 1 285 37 37 THR HG2 H 1.049 0.020 1 286 37 37 THR C C 175.139 0.3 1 287 37 37 THR CA C 58.418 0.3 1 288 37 37 THR CB C 63.958 0.3 1 289 37 37 THR CG2 C 27.204 0.3 1 290 37 37 THR N N 114.846 0.3 1 291 38 38 MET C C 175.757 0.3 1 292 38 38 MET CA C 55.514 0.3 1 293 38 38 MET CB C 26.509 0.3 1 294 39 39 LYS H H 8.270 0.020 1 295 39 39 LYS HA H 4.189 0.020 1 296 39 39 LYS HB2 H 1.768 0.020 2 297 39 39 LYS HB3 H 1.680 0.020 2 298 39 39 LYS HG2 H 1.350 0.020 1 299 39 39 LYS HG3 H 1.350 0.020 1 300 39 39 LYS HD2 H 1.583 0.020 1 301 39 39 LYS HD3 H 1.583 0.020 1 302 39 39 LYS HE2 H 2.892 0.020 1 303 39 39 LYS HE3 H 2.892 0.020 1 304 39 39 LYS C C 177.376 0.3 1 305 39 39 LYS CA C 56.501 0.3 1 306 39 39 LYS CB C 32.764 0.3 1 307 39 39 LYS CG C 24.898 0.3 1 308 39 39 LYS CD C 29.073 0.3 1 309 39 39 LYS CE C 42.218 0.3 1 310 39 39 LYS N N 121.719 0.3 1 311 40 40 GLY H H 8.249 0.020 1 312 40 40 GLY HA2 H 3.850 0.020 1 313 40 40 GLY HA3 H 3.850 0.020 1 314 40 40 GLY C C 174.124 0.3 1 315 40 40 GLY CA C 45.321 0.3 1 316 40 40 GLY N N 109.613 0.3 1 317 41 41 ILE H H 7.754 0.020 1 318 41 41 ILE HA H 4.373 0.020 1 319 41 41 ILE HB H 1.765 0.020 1 320 41 41 ILE HG12 H 1.379 0.020 2 321 41 41 ILE HG13 H 1.042 0.020 2 322 41 41 ILE HG2 H 0.833 0.020 1 323 41 41 ILE HD1 H 0.736 0.020 1 324 41 41 ILE C C 175.128 0.3 1 325 41 41 ILE CA C 58.737 0.3 1 326 41 41 ILE CB C 38.498 0.3 1 327 41 41 ILE CG1 C 26.910 0.3 1 328 41 41 ILE CG2 C 17.116 0.3 1 329 41 41 ILE CD1 C 12.855 0.3 1 330 41 41 ILE N N 120.551 0.3 1 331 42 42 PRO HA H 4.334 0.020 1 332 42 42 PRO HB2 H 2.180 0.020 2 333 42 42 PRO HB3 H 1.774 0.020 2 334 42 42 PRO HG2 H 1.840 0.020 1 335 42 42 PRO HG3 H 1.840 0.020 1 336 42 42 PRO HD2 H 3.484 0.020 1 337 42 42 PRO HD3 H 3.484 0.020 1 338 42 42 PRO CA C 63.257 0.3 1 339 42 42 PRO CB C 32.142 0.3 1 340 42 42 PRO CG C 27.390 0.3 1 341 42 42 PRO CD C 50.486 0.3 1 342 43 43 THR H H 8.068 0.020 1 343 43 43 THR HA H 4.189 0.020 1 344 43 43 THR HB H 4.109 0.020 1 345 43 43 THR HG2 H 0.817 0.020 1 346 43 43 THR C C 175.032 0.3 1 347 43 43 THR CA C 61.981 0.3 1 348 43 43 THR CB C 69.177 0.3 1 349 43 43 THR CG2 C 21.432 0.3 1 350 43 43 THR N N 114.605 0.3 1 351 44 44 ALA H H 8.295 0.020 1 352 44 44 ALA HA H 4.236 0.020 1 353 44 44 ALA HB H 1.282 0.020 1 354 44 44 ALA C C 178.288 0.3 1 355 44 44 ALA CA C 52.796 0.3 1 356 44 44 ALA CB C 19.268 0.3 1 357 44 44 ALA N N 126.091 0.3 1 358 45 45 SER H H 8.203 0.020 1 359 45 45 SER HA H 4.333 0.020 1 360 45 45 SER HB2 H 3.762 0.020 1 361 45 45 SER HB3 H 3.762 0.020 1 362 45 45 SER C C 175.291 0.3 1 363 45 45 SER CA C 58.699 0.3 1 364 45 45 SER CB C 63.807 0.3 1 365 45 45 SER N N 115.098 0.3 1 366 46 46 LYS H H 8.270 0.020 1 367 46 46 LYS HA H 4.284 0.020 1 368 46 46 LYS HB2 H 1.997 0.020 2 369 46 46 LYS HB3 H 1.933 0.020 2 370 46 46 LYS HG2 H 1.330 0.020 2 371 46 46 LYS HG3 H 1.250 0.020 2 372 46 46 LYS HD2 H 1.897 0.020 1 373 46 46 LYS HD3 H 1.897 0.020 1 374 46 46 LYS HE2 H 2.557 0.020 1 375 46 46 LYS HE3 H 2.557 0.020 1 376 46 46 LYS C C 177.387 0.3 1 377 46 46 LYS CA C 55.790 0.3 1 378 46 46 LYS CB C 32.570 0.3 1 379 46 46 LYS CG C 25.028 0.3 1 380 46 46 LYS CD C 29.636 0.3 1 381 46 46 LYS CE C 42.170 0.3 1 382 46 46 LYS N N 123.030 0.3 1 383 47 47 THR H H 7.994 0.020 1 384 47 47 THR HA H 4.255 0.020 1 385 47 47 THR HB H 4.117 0.020 1 386 47 47 THR HG2 H 1.127 0.020 1 387 47 47 THR C C 175.128 0.3 1 388 47 47 THR CA C 62.047 0.3 1 389 47 47 THR CB C 69.885 0.3 1 390 47 47 THR CG2 C 21.751 0.3 1 391 47 47 THR N N 113.966 0.3 1 392 48 48 CYS H H 8.270 0.020 1 393 48 48 CYS HA H 4.258 0.020 1 394 48 48 CYS HB2 H 2.007 0.020 2 395 48 48 CYS HB3 H 1.903 0.020 2 396 48 48 CYS C C 176.429 0.3 1 397 48 48 CYS CA C 56.046 0.3 1 398 48 48 CYS CB C 29.519 0.3 1 399 48 48 CYS N N 123.829 0.3 1 400 49 49 SER H H 8.238 0.020 1 401 49 49 SER HA H 4.307 0.020 1 402 49 49 SER HB2 H 3.778 0.020 1 403 49 49 SER HB3 H 3.778 0.020 1 404 49 49 SER C C 175.243 0.3 1 405 49 49 SER CA C 58.366 0.3 1 406 49 49 SER CB C 63.830 0.3 1 407 49 49 SER N N 115.479 0.3 1 408 50 50 LEU H H 8.319 0.020 1 409 50 50 LEU HA H 4.206 0.020 1 410 50 50 LEU HB2 H 1.614 0.020 1 411 50 50 LEU HB3 H 1.614 0.020 1 412 50 50 LEU HG H 1.539 0.020 1 413 50 50 LEU HD1 H 0.637 0.020 1 414 50 50 LEU HD2 H 0.797 0.020 1 415 50 50 LEU C C 178.162 0.3 1 416 50 50 LEU CA C 55.626 0.3 1 417 50 50 LEU CB C 42.470 0.3 1 418 50 50 LEU CG C 26.948 0.3 1 419 50 50 LEU CD1 C 23.102 0.3 1 420 50 50 LEU CD2 C 25.028 0.3 1 421 50 50 LEU N N 124.370 0.3 1 422 51 51 GLU H H 8.356 0.020 1 423 51 51 GLU HA H 4.107 0.020 1 424 51 51 GLU HB2 H 1.847 0.020 1 425 51 51 GLU HB3 H 1.847 0.020 1 426 51 51 GLU HG2 H 2.158 0.020 1 427 51 51 GLU HG3 H 2.158 0.020 1 428 51 51 GLU C C 177.377 0.3 1 429 51 51 GLU CA C 56.966 0.3 1 430 51 51 GLU CB C 30.085 0.3 1 431 51 51 GLU CG C 36.315 0.3 1 432 51 51 GLU N N 121.442 0.3 1 433 52 52 GLN H H 8.220 0.020 1 434 52 52 GLN HA H 4.151 0.020 1 435 52 52 GLN HB2 H 2.006 0.020 1 436 52 52 GLN HB3 H 2.006 0.020 1 437 52 52 GLN HG2 H 2.279 0.020 1 438 52 52 GLN HG3 H 2.279 0.020 1 439 52 52 GLN C C 176.158 0.3 1 440 52 52 GLN CA C 56.317 0.3 1 441 52 52 GLN CB C 29.359 0.3 1 442 52 52 GLN CG C 33.947 0.3 1 443 52 52 GLN N N 121.063 0.3 1 444 53 53 ALA H H 8.203 0.020 1 445 53 53 ALA HA H 4.126 0.020 1 446 53 53 ALA HB H 1.334 0.020 1 447 53 53 ALA C C 178.697 0.3 1 448 53 53 ALA CA C 52.951 0.3 1 449 53 53 ALA CB C 18.976 0.3 1 450 53 53 ALA N N 124.842 0.3 1 451 54 54 GLU H H 8.256 0.020 1 452 54 54 GLU HA H 4.101 0.020 1 453 54 54 GLU HB2 H 1.925 0.020 1 454 54 54 GLU HB3 H 1.925 0.020 1 455 54 54 GLU HG2 H 2.158 0.020 1 456 54 54 GLU HG3 H 2.158 0.020 1 457 54 54 GLU C C 177.323 0.3 1 458 54 54 GLU CA C 56.934 0.3 1 459 54 54 GLU CB C 30.075 0.3 1 460 54 54 GLU CG C 36.262 0.3 1 461 54 54 GLU N N 119.775 0.3 1 462 55 55 ALA H H 8.106 0.020 1 463 55 55 ALA HA H 4.125 0.020 1 464 55 55 ALA HB H 1.316 0.020 1 465 55 55 ALA C C 178.515 0.3 1 466 55 55 ALA CA C 52.993 0.3 1 467 55 55 ALA CB C 19.057 0.3 1 468 55 55 ALA N N 124.537 0.3 1 469 56 56 ALA H H 8.041 0.020 1 470 56 56 ALA HA H 4.128 0.020 1 471 56 56 ALA HB H 1.352 0.020 1 472 56 56 ALA C C 178.326 0.3 1 473 56 56 ALA CA C 53.016 0.3 1 474 56 56 ALA CB C 19.049 0.3 1 475 56 56 ALA N N 122.552 0.3 1 476 57 57 ALA C C 178.982 0.3 1 477 57 57 ALA CA C 53.051 0.3 1 478 57 57 ALA CB C 18.827 0.3 1 479 58 58 SER H H 8.028 0.020 1 480 58 58 SER HA H 4.269 0.020 1 481 58 58 SER HB2 H 3.772 0.020 1 482 58 58 SER HB3 H 3.772 0.020 1 483 58 58 SER C C 175.047 0.3 1 484 58 58 SER CA C 58.607 0.3 1 485 58 58 SER CB C 63.845 0.3 1 486 58 58 SER N N 114.288 0.3 1 487 59 59 ALA H H 8.142 0.020 1 488 59 59 ALA HA H 4.203 0.020 1 489 59 59 ALA HB H 1.279 0.020 1 490 59 59 ALA C C 178.402 0.3 1 491 59 59 ALA CA C 52.758 0.3 1 492 59 59 ALA CB C 19.176 0.3 1 493 59 59 ALA N N 125.393 0.3 1 494 60 60 GLY H H 8.174 0.020 1 495 60 60 GLY HA2 H 3.836 0.020 1 496 60 60 GLY HA3 H 3.836 0.020 1 497 60 60 GLY C C 174.387 0.3 1 498 60 60 GLY CA C 45.299 0.3 1 499 60 60 GLY N N 107.973 0.3 1 500 61 61 GLU H H 8.022 0.020 1 501 61 61 GLU HA H 4.195 0.020 1 502 61 61 GLU HB2 H 1.808 0.020 1 503 61 61 GLU HB3 H 1.808 0.020 1 504 61 61 GLU HG2 H 2.140 0.020 1 505 61 61 GLU HG3 H 2.140 0.020 1 506 61 61 GLU C C 176.835 0.3 1 507 61 61 GLU CA C 56.276 0.3 1 508 61 61 GLU CB C 30.520 0.3 1 509 61 61 GLU CG C 36.208 0.3 1 510 61 61 GLU N N 120.672 0.3 1 511 62 62 LEU H H 8.416 0.020 1 512 62 62 LEU HA H 4.409 0.020 1 513 62 62 LEU HB2 H 1.489 0.020 1 514 62 62 LEU HB3 H 1.489 0.020 1 515 62 62 LEU HG H 1.419 0.020 1 516 62 62 LEU HD1 H 0.309 0.020 1 517 62 62 LEU HD2 H 0.447 0.020 1 518 62 62 LEU C C 175.116 0.3 1 519 62 62 LEU CA C 52.737 0.3 1 520 62 62 LEU CB C 41.761 0.3 1 521 62 62 LEU CG C 26.631 0.3 1 522 62 62 LEU CD1 C 24.660 0.3 1 523 62 62 LEU CD2 C 23.221 0.3 1 524 62 62 LEU N N 125.830 0.3 1 525 64 64 PRO C C 176.494 0.3 1 526 64 64 PRO CA C 61.843 0.3 1 527 64 64 PRO CB C 31.734 0.3 1 528 65 65 VAL H H 8.659 0.020 1 529 65 65 VAL HA H 3.939 0.020 1 530 65 65 VAL HB H 1.631 0.020 1 531 65 65 VAL HG1 H 0.705 0.020 1 532 65 65 VAL HG2 H 0.705 0.020 1 533 65 65 VAL C C 176.021 0.3 1 534 65 65 VAL CA C 61.594 0.3 1 535 65 65 VAL CB C 33.884 0.3 1 536 65 65 VAL CG1 C 22.741 0.3 1 537 65 65 VAL CG2 C 22.741 0.3 1 538 65 65 VAL N N 122.936 0.3 1 539 66 66 ASP H H 8.452 0.020 1 540 66 66 ASP HA H 5.122 0.020 1 541 66 66 ASP HB2 H 2.598 0.020 2 542 66 66 ASP HB3 H 2.539 0.020 2 543 66 66 ASP C C 176.028 0.3 1 544 66 66 ASP CA C 54.956 0.3 1 545 66 66 ASP CB C 41.132 0.3 1 546 66 66 ASP N N 128.099 0.3 1 547 67 67 VAL CA C 58.162 0.3 1 548 67 67 VAL CB C 35.544 0.3 1 549 67 67 VAL CG1 C 21.573 0.3 1 550 67 67 VAL CG2 C 21.573 0.3 1 551 68 68 LEU H H 9.287 0.020 1 552 68 68 LEU HA H 5.179 0.020 1 553 68 68 LEU HB2 H 1.159 0.020 1 554 68 68 LEU HB3 H 1.159 0.020 1 555 68 68 LEU HG H 1.264 0.020 1 556 68 68 LEU C C 177.590 0.3 1 557 68 68 LEU CA C 53.286 0.3 1 558 68 68 LEU CB C 43.571 0.3 1 559 68 68 LEU CG C 25.729 0.3 1 560 68 68 LEU N N 122.393 0.3 1 561 69 69 GLY H H 8.824 0.020 1 562 69 69 GLY HA2 H 4.870 0.020 1 563 69 69 GLY HA3 H 4.870 0.020 1 564 69 69 GLY C C 173.286 0.3 1 565 69 69 GLY CA C 45.059 0.3 1 566 69 69 GLY N N 110.858 0.3 1 567 70 70 VAL H H 9.091 0.020 1 568 70 70 VAL HA H 4.386 0.020 1 569 70 70 VAL HB H 1.856 0.020 1 570 70 70 VAL HG1 H 0.827 0.020 1 571 70 70 VAL HG2 H 0.827 0.020 1 572 70 70 VAL C C 173.990 0.3 1 573 70 70 VAL CA C 60.150 0.3 1 574 70 70 VAL CB C 34.465 0.3 1 575 70 70 VAL CG1 C 20.860 0.3 1 576 70 70 VAL CG2 C 20.860 0.3 1 577 70 70 VAL N N 126.657 0.3 1 578 71 71 ARG H H 8.561 0.020 1 579 71 71 ARG HA H 4.828 0.020 1 580 71 71 ARG HB2 H 1.844 0.020 2 581 71 71 ARG HB3 H 1.758 0.020 2 582 71 71 ARG HG2 H 1.380 0.020 1 583 71 71 ARG HG3 H 1.380 0.020 1 584 71 71 ARG HD2 H 3.083 0.020 1 585 71 71 ARG HD3 H 3.083 0.020 1 586 71 71 ARG C C 176.275 0.3 1 587 71 71 ARG CA C 55.301 0.3 1 588 71 71 ARG CB C 30.220 0.3 1 589 71 71 ARG CG C 26.871 0.3 1 590 71 71 ARG CD C 43.206 0.3 1 591 71 71 ARG N N 128.743 0.3 1 592 72 72 VAL H H 8.679 0.020 1 593 72 72 VAL HA H 4.166 0.020 1 594 72 72 VAL HB H 1.865 0.020 1 595 72 72 VAL HG2 H 0.823 0.020 1 596 72 72 VAL C C 175.873 0.3 1 597 72 72 VAL CA C 61.876 0.3 1 598 72 72 VAL CB C 34.464 0.3 1 599 72 72 VAL CG2 C 21.147 0.3 1 600 72 72 VAL N N 125.889 0.3 1 601 73 73 LYS H H 9.240 0.020 1 602 73 73 LYS HA H 3.754 0.020 1 603 73 73 LYS C C 177.294 0.3 1 604 73 73 LYS CA C 56.914 0.3 1 605 73 73 LYS CB C 29.873 0.3 1 606 73 73 LYS CG C 26.199 0.3 1 607 73 73 LYS N N 126.365 0.3 1 608 74 74 GLY H H 8.497 0.020 1 609 74 74 GLY HA2 H 3.954 0.020 2 610 74 74 GLY HA3 H 3.551 0.020 2 611 74 74 GLY C C 174.072 0.3 1 612 74 74 GLY CA C 45.755 0.3 1 613 74 74 GLY N N 106.087 0.3 1 614 75 75 GLN H H 7.791 0.020 1 615 75 75 GLN HA H 4.527 0.020 1 616 75 75 GLN HB2 H 1.592 0.020 1 617 75 75 GLN HB3 H 1.592 0.020 1 618 75 75 GLN HG2 H 1.708 0.020 2 619 75 75 GLN HG3 H 1.631 0.020 2 620 75 75 GLN C C 174.831 0.3 1 621 75 75 GLN CA C 54.152 0.3 1 622 75 75 GLN CB C 29.539 0.3 1 623 75 75 GLN CG C 32.670 0.3 1 624 75 75 GLN N N 119.601 0.3 1 625 76 76 THR H H 8.430 0.020 1 626 76 76 THR HA H 4.467 0.020 1 627 76 76 THR HB H 3.639 0.020 1 628 76 76 THR HG2 H 0.405 0.020 1 629 76 76 THR C C 173.015 0.3 1 630 76 76 THR CA C 63.068 0.3 1 631 76 76 THR CB C 68.475 0.3 1 632 76 76 THR CG2 C 21.587 0.3 1 633 76 76 THR N N 119.644 0.3 1 634 77 77 LEU H H 8.935 0.020 1 635 77 77 LEU HA H 4.310 0.020 1 636 77 77 LEU HB2 H 1.163 0.020 1 637 77 77 LEU HB3 H 1.163 0.020 1 638 77 77 LEU HG H 1.483 0.020 1 639 77 77 LEU HD1 H 0.825 0.020 1 640 77 77 LEU HD2 H 0.644 0.020 1 641 77 77 LEU C C 175.393 0.3 1 642 77 77 LEU CA C 52.869 0.3 1 643 77 77 LEU CB C 43.843 0.3 1 644 77 77 LEU CG C 27.076 0.3 1 645 77 77 LEU CD1 C 25.412 0.3 1 646 77 77 LEU CD2 C 23.109 0.3 1 647 77 77 LEU N N 128.661 0.3 1 648 78 78 TYR H H 8.443 0.020 1 649 78 78 TYR HA H 5.499 0.020 1 650 78 78 TYR HB2 H 2.691 0.020 1 651 78 78 TYR HB3 H 2.691 0.020 1 652 78 78 TYR C C 175.349 0.3 1 653 78 78 TYR CA C 56.753 0.3 1 654 78 78 TYR CB C 40.735 0.3 1 655 78 78 TYR N N 118.520 0.3 1 656 79 79 TYR H H 9.102 0.020 1 657 79 79 TYR HA H 4.183 0.020 1 658 79 79 TYR HB2 H 2.574 0.020 1 659 79 79 TYR HB3 H 2.574 0.020 1 660 79 79 TYR C C 176.131 0.3 1 661 79 79 TYR CA C 56.178 0.3 1 662 79 79 TYR CB C 40.899 0.3 1 663 79 79 TYR N N 120.910 0.3 1 664 80 80 ALA H H 7.956 0.020 1 665 80 80 ALA HA H 4.150 0.020 1 666 80 80 ALA HB H 1.296 0.020 1 667 80 80 ALA C C 179.025 0.3 1 668 80 80 ALA CA C 53.218 0.3 1 669 80 80 ALA CB C 18.711 0.3 1 670 80 80 ALA N N 123.182 0.3 1 671 81 81 PHE H H 8.099 0.020 1 672 81 81 PHE HA H 4.268 0.020 1 673 81 81 PHE HB2 H 2.527 0.020 2 674 81 81 PHE HB3 H 2.423 0.020 2 675 81 81 PHE C C 177.621 0.3 1 676 81 81 PHE CA C 56.442 0.3 1 677 81 81 PHE CB C 32.261 0.3 1 678 81 81 PHE N N 118.287 0.3 1 679 82 82 GLY H H 8.205 0.020 1 680 82 82 GLY HA2 H 3.849 0.020 1 681 82 82 GLY HA3 H 3.849 0.020 1 682 82 82 GLY C C 174.158 0.3 1 683 82 82 GLY CA C 45.508 0.3 1 684 82 82 GLY N N 109.230 0.3 1 685 83 83 GLY H H 8.472 0.020 1 686 83 83 GLY C C 177.408 0.3 1 687 83 83 GLY N N 109.230 0.3 1 688 87 87 LEU C C 175.379 0.3 1 689 87 87 LEU CA C 52.653 0.3 1 690 87 87 LEU CB C 43.730 0.3 1 691 88 88 GLN H H 7.915 0.020 1 692 88 88 GLN C C 179.043 0.3 1 693 88 88 GLN CA C 58.863 0.3 1 694 88 88 GLN CB C 27.506 0.3 1 695 88 88 GLN CG C 29.967 0.3 1 696 88 88 GLN N N 118.236 0.3 1 697 89 89 ALA H H 7.801 0.020 1 698 89 89 ALA HA H 3.973 0.020 1 699 89 89 ALA HB H 1.258 0.020 1 700 89 89 ALA C C 181.144 0.3 1 701 89 89 ALA CA C 55.186 0.3 1 702 89 89 ALA CB C 18.428 0.3 1 703 89 89 ALA N N 121.848 0.3 1 704 90 90 TYR H H 7.374 0.020 1 705 90 90 TYR HA H 3.718 0.020 1 706 90 90 TYR HB2 H 2.999 0.020 2 707 90 90 TYR HB3 H 2.777 0.020 2 708 90 90 TYR C C 177.784 0.3 1 709 90 90 TYR CA C 62.162 0.3 1 710 90 90 TYR CB C 38.316 0.3 1 711 90 90 TYR N N 117.710 0.3 1 712 91 91 ASP H H 8.487 0.020 1 713 91 91 ASP C C 179.870 0.3 1 714 91 91 ASP CA C 57.744 0.3 1 715 91 91 ASP CB C 40.108 0.3 1 716 91 91 ASP N N 120.759 0.3 1 717 92 92 ARG H H 7.658 0.020 1 718 92 92 ARG HA H 3.843 0.020 1 719 92 92 ARG HB2 H 1.756 0.020 1 720 92 92 ARG HB3 H 1.756 0.020 1 721 92 92 ARG HG2 H 1.587 0.020 1 722 92 92 ARG HG3 H 1.587 0.020 1 723 92 92 ARG HD2 H 3.073 0.020 1 724 92 92 ARG HD3 H 3.073 0.020 1 725 92 92 ARG C C 178.922 0.3 1 726 92 92 ARG CA C 59.582 0.3 1 727 92 92 ARG CB C 29.892 0.3 1 728 92 92 ARG CG C 27.375 0.3 1 729 92 92 ARG CD C 43.420 0.3 1 730 92 92 ARG N N 119.032 0.3 1 731 93 93 ARG C C 180.060 0.3 1 732 93 93 ARG CA C 57.813 0.3 1 733 93 93 ARG CB C 27.660 0.3 1 734 93 93 ARG CG C 26.180 0.3 1 735 93 93 ARG CD C 41.957 0.3 1 736 93 93 ARG N N 119.167 0.3 1 737 94 94 ALA H H 8.495 0.020 1 738 94 94 ALA HA H 3.815 0.020 1 739 94 94 ALA HB H 1.352 0.020 1 740 94 94 ALA C C 180.765 0.3 1 741 94 94 ALA CA C 55.318 0.3 1 742 94 94 ALA CB C 19.380 0.3 1 743 94 94 ALA N N 124.222 0.3 1 744 95 95 ARG C C 180.575 0.3 1 745 95 95 ARG CA C 58.919 0.3 1 746 95 95 ARG CB C 29.112 0.3 1 747 95 95 ARG CG C 27.332 0.3 1 748 95 95 ARG CD C 43.458 0.3 1 749 95 95 ARG N N 118.560 0.3 1 750 96 96 GLU H H 8.331 0.020 1 751 96 96 GLU HA H 3.935 0.020 1 752 96 96 GLU HB2 H 1.746 0.020 1 753 96 96 GLU HB3 H 1.746 0.020 1 754 96 96 GLU HG2 H 2.387 0.020 2 755 96 96 GLU HG3 H 2.209 0.020 2 756 96 96 GLU C C 179.166 0.3 1 757 96 96 GLU CA C 59.357 0.3 1 758 96 96 GLU CB C 29.903 0.3 1 759 96 96 GLU CG C 36.434 0.3 1 760 96 96 GLU N N 119.800 0.3 1 761 97 97 THR H H 7.742 0.020 1 762 97 97 THR HA H 4.309 0.020 1 763 97 97 THR HB H 4.117 0.020 1 764 97 97 THR HG2 H 0.989 0.020 1 765 97 97 THR C C 174.556 0.3 1 766 97 97 THR CA C 61.726 0.3 1 767 97 97 THR CB C 70.159 0.3 1 768 97 97 THR CG2 C 21.478 0.3 1 769 97 97 THR N N 105.760 0.3 1 770 98 98 GLN H H 7.518 0.020 1 771 98 98 GLN HA H 3.757 0.020 1 772 98 98 GLN HB2 H 1.348 0.020 1 773 98 98 GLN HB3 H 1.348 0.020 1 774 98 98 GLN HG2 H 1.890 0.020 1 775 98 98 GLN HG3 H 1.890 0.020 1 776 98 98 GLN C C 174.803 0.3 1 777 98 98 GLN CA C 57.569 0.3 1 778 98 98 GLN CB C 25.506 0.3 1 779 98 98 GLN CG C 30.460 0.3 1 780 98 98 GLN N N 118.495 0.3 1 781 99 99 ASN H H 8.191 0.020 1 782 99 99 ASN HA H 4.957 0.020 1 783 99 99 ASN HB2 H 3.161 0.020 2 784 99 99 ASN HB3 H 2.712 0.020 2 785 99 99 ASN C C 174.803 0.3 1 786 99 99 ASN CA C 51.018 0.3 1 787 99 99 ASN CB C 38.993 0.3 1 788 99 99 ASN N N 115.960 0.3 1 789 100 100 ALA H H 8.754 0.020 1 790 100 100 ALA HA H 4.035 0.020 1 791 100 100 ALA HB H 1.336 0.020 1 792 100 100 ALA C C 177.571 0.3 1 793 100 100 ALA CA C 53.992 0.3 1 794 100 100 ALA CB C 18.387 0.3 1 795 100 100 ALA N N 126.757 0.3 1 796 101 101 ALA H H 7.571 0.020 1 797 101 101 ALA HA H 4.410 0.020 1 798 101 101 ALA HB H 1.289 0.020 1 799 101 101 ALA C C 175.535 0.3 1 800 101 101 ALA CA C 50.312 0.3 1 801 101 101 ALA CB C 17.727 0.3 1 802 101 101 ALA N N 118.519 0.3 1 803 102 102 PHE H H 6.887 0.020 1 804 102 102 PHE C C 173.232 0.3 1 805 102 102 PHE CA C 57.403 0.3 1 806 102 102 PHE CB C 40.247 0.3 1 807 102 102 PHE N N 122.559 0.3 1 808 103 103 PRO HA H 4.309 0.020 1 809 103 103 PRO HB2 H 2.159 0.020 1 810 103 103 PRO HB3 H 2.159 0.020 1 811 103 103 PRO HG2 H 1.914 0.020 1 812 103 103 PRO HG3 H 1.914 0.020 1 813 103 103 PRO HD2 H 3.150 0.020 1 814 103 103 PRO HD3 H 3.150 0.020 1 815 103 103 PRO CA C 63.127 0.3 1 816 103 103 PRO CB C 32.061 0.3 1 817 103 103 PRO CG C 27.445 0.3 1 818 103 103 PRO CD C 50.763 0.3 1 819 104 104 VAL H H 8.665 0.020 1 820 104 104 VAL HA H 3.820 0.020 1 821 104 104 VAL C C 176.944 0.3 1 822 104 104 VAL CA C 60.062 0.3 1 823 104 104 VAL CB C 32.788 0.3 1 824 104 104 VAL CG1 C 22.034 0.3 1 825 104 104 VAL CG2 C 20.306 0.3 1 826 104 104 VAL N N 125.452 0.3 1 827 105 105 ARG H H 6.578 0.020 1 828 105 105 ARG HA H 3.784 0.020 1 829 105 105 ARG C C 175.946 0.3 1 830 105 105 ARG CA C 56.153 0.3 1 831 105 105 ARG CB C 29.251 0.3 1 832 105 105 ARG N N 125.451 0.3 1 833 107 107 ARG C C 178.037 0.3 1 834 107 107 ARG CA C 56.865 0.3 1 835 107 107 ARG CB C 32.309 0.3 1 836 108 108 VAL H H 7.702 0.020 1 837 108 108 VAL CA C 62.574 0.3 1 838 108 108 VAL CB C 37.745 0.3 1 839 108 108 VAL N N 120.866 0.3 1 840 109 109 LEU H H 8.161 0.020 1 841 109 109 LEU CA C 55.756 0.3 1 842 109 109 LEU CB C 40.375 0.3 1 843 109 109 LEU N N 122.139 0.3 1 844 110 110 PRO C C 176.915 0.3 1 845 110 110 PRO CA C 62.585 0.3 1 846 110 110 PRO CB C 31.473 0.3 1 847 111 111 ALA H H 8.171 0.020 1 848 111 111 ALA C C 177.276 0.3 1 849 111 111 ALA CA C 50.798 0.3 1 850 111 111 ALA CB C 22.254 0.3 1 851 111 111 ALA N N 124.054 0.3 1 852 112 112 THR H H 8.383 0.020 1 853 112 112 THR HA H 4.713 0.020 1 854 112 112 THR HB H 3.772 0.020 1 855 112 112 THR HG2 H 1.126 0.020 1 856 112 112 THR CA C 59.060 0.3 1 857 112 112 THR CB C 64.368 0.3 1 858 112 112 THR CG2 C 21.751 0.3 1 859 112 112 THR N N 112.265 0.3 1 860 113 113 PRO C C 179.130 0.3 1 861 113 113 PRO CA C 58.935 0.3 1 862 113 113 PRO CB C 29.668 0.3 1 863 114 114 ARG H H 7.976 0.020 1 864 114 114 ARG HA H 3.875 0.020 1 865 114 114 ARG HB2 H 1.738 0.020 1 866 114 114 ARG HB3 H 1.738 0.020 1 867 114 114 ARG HG2 H 1.485 0.020 1 868 114 114 ARG HG3 H 1.485 0.020 1 869 114 114 ARG HD2 H 3.080 0.020 1 870 114 114 ARG HD3 H 3.080 0.020 1 871 114 114 ARG C C 179.151 0.3 1 872 114 114 ARG CA C 59.127 0.3 1 873 114 114 ARG CB C 29.458 0.3 1 874 114 114 ARG CG C 27.446 0.3 1 875 114 114 ARG CD C 43.458 0.3 1 876 114 114 ARG N N 116.497 0.3 1 877 115 115 GLN H H 7.592 0.020 1 878 115 115 GLN HA H 3.077 0.020 1 879 115 115 GLN HB2 H 1.395 0.020 1 880 115 115 GLN HB3 H 1.395 0.020 1 881 115 115 GLN HG2 H 1.687 0.020 1 882 115 115 GLN HG3 H 1.687 0.020 1 883 115 115 GLN C C 178.489 0.3 1 884 115 115 GLN CA C 43.453 0.3 1 885 115 115 GLN CB C 27.275 0.3 1 886 115 115 GLN CG C 30.422 0.3 1 887 115 115 GLN N N 118.981 0.3 1 888 116 116 ILE CA C 64.027 0.3 1 889 116 116 ILE CB C 36.567 0.3 1 890 116 116 ILE CG1 C 28.405 0.3 1 891 116 116 ILE CG2 C 17.733 0.3 1 892 116 116 ILE CD1 C 12.230 0.3 1 893 118 118 MET C C 178.423 0.3 1 894 118 118 MET CA C 58.078 0.3 1 895 118 118 MET CB C 31.073 0.3 1 896 119 119 TYR H H 7.878 0.020 1 897 119 119 TYR HA H 4.399 0.020 1 898 119 119 TYR C C 177.747 0.3 1 899 119 119 TYR CB C 38.619 0.3 1 900 119 119 TYR N N 117.305 0.3 1 901 120 120 LEU H H 8.163 0.020 1 902 120 120 LEU HA H 4.375 0.020 1 903 120 120 LEU HB2 H 2.575 0.020 1 904 120 120 LEU HB3 H 2.575 0.020 1 905 120 120 LEU HG H 1.528 0.020 1 906 120 120 LEU HD1 H 0.738 0.020 1 907 120 120 LEU HD2 H 0.738 0.020 1 908 120 120 LEU C C 178.865 0.3 1 909 120 120 LEU CA C 55.518 0.3 1 910 120 120 LEU CB C 40.834 0.3 1 911 120 120 LEU CG C 27.066 0.3 1 912 120 120 LEU CD1 C 24.516 0.3 1 913 120 120 LEU CD2 C 24.516 0.3 1 914 120 120 LEU N N 116.369 0.3 1 915 121 121 GLY H H 7.818 0.020 1 916 121 121 GLY HA2 H 3.993 0.020 2 917 121 121 GLY HA3 H 3.783 0.020 2 918 121 121 GLY C C 174.846 0.3 1 919 121 121 GLY CA C 45.935 0.3 1 920 121 121 GLY N N 108.231 0.3 1 921 122 122 SER H H 8.009 0.020 1 922 122 122 SER HA H 4.333 0.020 1 923 122 122 SER HB2 H 3.777 0.020 1 924 122 122 SER HB3 H 3.777 0.020 1 925 122 122 SER C C 175.074 0.3 1 926 122 122 SER CA C 58.667 0.3 1 927 122 122 SER CB C 63.845 0.3 1 928 122 122 SER N N 114.996 0.3 1 929 123 123 SER H H 8.220 0.020 1 930 123 123 SER HA H 4.313 0.020 1 931 123 123 SER HB2 H 3.767 0.020 1 932 123 123 SER HB3 H 3.767 0.020 1 933 123 123 SER C C 174.749 0.3 1 934 123 123 SER CA C 58.674 0.3 1 935 123 123 SER CB C 63.801 0.3 1 936 123 123 SER N N 116.840 0.3 1 937 124 124 LEU H H 7.869 0.020 1 938 124 124 LEU HA H 4.195 0.020 1 939 124 124 LEU HB2 H 1.630 0.020 1 940 124 124 LEU HB3 H 1.630 0.020 1 941 124 124 LEU HG H 1.589 0.020 1 942 124 124 LEU HD1 H 0.822 0.020 1 943 124 124 LEU HD2 H 0.694 0.020 1 944 124 124 LEU C C 176.998 0.3 1 945 124 124 LEU CA C 55.305 0.3 1 946 124 124 LEU CB C 42.468 0.3 1 947 124 124 LEU CG C 26.926 0.3 1 948 124 124 LEU CD1 C 24.858 0.3 1 949 124 124 LEU CD2 C 23.795 0.3 1 950 124 124 LEU N N 122.621 0.3 1 951 125 125 ASP H H 8.214 0.020 1 952 125 125 ASP HA H 4.523 0.020 1 953 125 125 ASP HB2 H 2.600 0.020 2 954 125 125 ASP HB3 H 2.482 0.020 2 955 125 125 ASP C C 176.158 0.3 1 956 125 125 ASP CA C 54.389 0.3 1 957 125 125 ASP CB C 40.992 0.3 1 958 125 125 ASP N N 121.207 0.3 1 959 126 126 ILE H H 7.782 0.020 1 960 126 126 ILE HA H 4.106 0.020 1 961 126 126 ILE HB H 1.775 0.020 1 962 126 126 ILE HG12 H 1.310 0.020 2 963 126 126 ILE HG13 H 0.992 0.020 2 964 126 126 ILE HG2 H 0.777 0.020 1 965 126 126 ILE HD1 H 0.707 0.020 1 966 126 126 ILE C C 175.530 0.3 1 967 126 126 ILE CA C 61.207 0.3 1 968 126 126 ILE CB C 39.097 0.3 1 969 126 126 ILE CG1 C 26.958 0.3 1 970 126 126 ILE CG2 C 17.782 0.3 1 971 126 126 ILE CD1 C 13.507 0.3 1 972 126 126 ILE N N 119.550 0.3 1 973 127 127 GLU H H 7.826 0.020 1 974 127 127 GLU HA H 4.007 0.020 1 975 127 127 GLU HB2 H 1.913 0.020 1 976 127 127 GLU HB3 H 1.913 0.020 1 977 127 127 GLU HG2 H 2.091 0.020 1 978 127 127 GLU HG3 H 2.091 0.020 1 979 127 127 GLU C C 181.379 0.3 1 980 127 127 GLU CA C 58.077 0.3 1 981 127 127 GLU CB C 31.287 0.3 1 982 127 127 GLU CG C 36.598 0.3 1 983 127 127 GLU N N 128.911 0.3 1 stop_ save_