data_18486 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for reduced form of sulfiredoxin extract from Saccharomyces cerevisiae ; _BMRB_accession_number 18486 _BMRB_flat_file_name bmr18486.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" 479 "13C chemical shifts" 356 "15N chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-07-02 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 18488 'oxidized sulfiredoxin' stop_ _Original_release_date 2012-07-02 save_ ############################# # Citation for this entry # ############################# save_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 'Reduced Sulfiredoxin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Reduced Sulfiredoxin' $sulfiredoxin 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_sulfiredoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Reduced_Sulfiredoxin _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'oxydo reduction enzyme' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; MSLQSNSVKPTEIPLSEIRR PLAPVLDPQKIDAMVATMKG IPTASKTCSLEQAEAAASAG ELPPVDVLGVRVKGQTLYYA FGGCHRLQAYDRRARETQNA AFPVRCRVLPATPRQIRMYL 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 CYS 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 18488 Oxydizied_Sulfiredoxin_C106V 100.00 127 99.21 99.21 6.08e-85 DBJ GAA24640 "K7_Srx1p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 127 100.00 100.00 3.22e-86 EMBL CAA81924 "unnamed protein product [Saccharomyces cerevisiae]" 100.00 127 100.00 100.00 3.22e-86 EMBL CAY81004 "Srx1p [Saccharomyces cerevisiae EC1118]" 100.00 127 100.00 100.00 3.22e-86 GB AAS56676 "YKL086W [Saccharomyces cerevisiae]" 100.00 127 100.00 100.00 3.22e-86 GB AHY76158 "Srx1p [Saccharomyces cerevisiae YJM993]" 100.00 127 100.00 100.00 3.22e-86 GB AJP39952 "Srx1p [Saccharomyces cerevisiae YJM1078]" 100.00 127 99.21 100.00 1.20e-85 GB AJS30150 "Srx1p [Saccharomyces cerevisiae YJM189]" 100.00 127 100.00 100.00 3.22e-86 GB AJS30452 "Srx1p [Saccharomyces cerevisiae YJM193]" 100.00 127 99.21 99.21 1.35e-85 REF NP_012837 "sulfiredoxin [Saccharomyces cerevisiae S288c]" 100.00 127 100.00 100.00 3.22e-86 SP P36077 "RecName: Full=Sulfiredoxin; AltName: Full=Sulphiredoxin" 100.00 127 100.00 100.00 3.22e-86 TPG DAA09072 "TPA: sulfiredoxin [Saccharomyces cerevisiae S288c]" 100.00 127 100.00 100.00 3.22e-86 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $sulfiredoxin '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 $sulfiredoxin 'recombinant technology' . Escherichia coli C41(DE3) 'pET20bSrx plasmid' 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 $sulfiredoxin 0.55 mM [U-15N] H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' NaPi 50 mM 'natural abundance' NaCl 100 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 $sulfiredoxin 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' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $sulfiredoxin 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' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' ; Automated NOESY interpretation with ambiguous distance restraints: The refined NMR solution structure of the pleckstrin homology domain from beta-spectrin Nilges M; Macias MJ; ODonoghue SI ; Oschkinat, H JOURNAL OF MOLECULAR BIOLOGY , 269 Pages: 408-422 (1997) ; . 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 900 _Details ; Cryoprobe Utrecht European Facility ; save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details ; IGBMC Strasbourg, France ; save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details ; ICSN Gif sur Yvette, France French Facilitity ; save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_8 _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 pH 6 ; 5% D2O 50mM DTT 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 CBCA(CO)NH' '3D HNCACB' '3D HNHA' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Reduced Sulfiredoxin' _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 H H 8.164 0.020 1 2 3 3 LEU HA H 4.190 0.020 1 3 3 3 LEU HB2 H 1.495 0.020 1 4 3 3 LEU HB3 H 1.495 0.020 1 5 3 3 LEU HG H 1.495 0.020 1 6 3 3 LEU HD1 H 0.594 0.020 1 7 3 3 LEU HD2 H 0.594 0.020 1 8 3 3 LEU C C 178.307 0.3 1 9 3 3 LEU CA C 55.970 0.3 1 10 3 3 LEU CB C 41.660 0.3 1 11 3 3 LEU CG C 26.520 0.3 1 12 3 3 LEU CD1 C 24.400 0.3 1 13 3 3 LEU CD2 C 24.400 0.3 1 14 3 3 LEU N N 116.318 0.3 1 15 4 4 GLN H H 8.422 0.020 1 16 4 4 GLN HA H 4.295 0.020 1 17 4 4 GLN HB2 H 1.898 0.020 1 18 4 4 GLN HB3 H 1.898 0.020 1 19 4 4 GLN HG2 H 2.271 0.020 1 20 4 4 GLN HG3 H 2.271 0.020 1 21 4 4 GLN C C 176.144 0.3 1 22 4 4 GLN CA C 55.570 0.3 1 23 4 4 GLN CB C 29.040 0.3 1 24 4 4 GLN CG C 33.359 0.3 1 25 4 4 GLN N N 120.966 0.3 1 26 5 5 SER H H 8.269 0.020 1 27 5 5 SER HA H 4.280 0.020 1 28 5 5 SER HB2 H 3.742 0.020 1 29 5 5 SER HB3 H 3.742 0.020 1 30 5 5 SER C C 174.437 0.3 1 31 5 5 SER CA C 57.170 0.3 1 32 5 5 SER CB C 63.590 0.3 1 33 5 5 SER N N 116.914 0.3 1 34 6 6 ASN H H 8.368 0.020 1 35 6 6 ASN HA H 4.670 0.020 1 36 6 6 ASN HB2 H 2.704 0.020 1 37 6 6 ASN HB3 H 2.704 0.020 1 38 6 6 ASN C C 175.138 0.3 1 39 6 6 ASN CA C 52.969 0.3 1 40 6 6 ASN CB C 38.280 0.3 1 41 6 6 ASN N N 120.444 0.3 1 42 7 7 SER H H 8.098 0.020 1 43 7 7 SER HA H 4.320 0.020 1 44 7 7 SER HB2 H 3.740 0.020 1 45 7 7 SER HB3 H 3.740 0.020 1 46 7 7 SER C C 174.171 0.3 1 47 7 7 SER CA C 58.200 0.3 1 48 7 7 SER CB C 63.380 0.3 1 49 7 7 SER N N 115.590 0.3 1 50 8 8 VAL H H 7.979 0.020 1 51 8 8 VAL HA H 4.073 0.020 1 52 8 8 VAL HB H 1.934 0.020 1 53 8 8 VAL HG1 H 0.839 0.020 1 54 8 8 VAL HG2 H 0.839 0.020 1 55 8 8 VAL C C 175.727 0.3 1 56 8 8 VAL CA C 61.381 0.3 1 57 8 8 VAL CB C 32.170 0.3 1 58 8 8 VAL CG1 C 20.536 0.3 1 59 8 8 VAL CG2 C 20.536 0.3 1 60 8 8 VAL N N 121.840 0.3 1 61 9 9 LYS H H 8.355 0.020 1 62 9 9 LYS HA H 4.486 0.020 1 63 9 9 LYS HB2 H 1.633 0.020 1 64 9 9 LYS HB3 H 1.633 0.020 1 65 9 9 LYS HG2 H 1.363 0.020 1 66 9 9 LYS HG3 H 1.363 0.020 1 67 9 9 LYS HD2 H 1.897 0.020 1 68 9 9 LYS HD3 H 1.897 0.020 1 69 9 9 LYS C C 174.550 0.3 1 70 9 9 LYS CA C 53.468 0.3 1 71 9 9 LYS CB C 32.350 0.3 1 72 9 9 LYS CG C 26.470 0.3 1 73 9 9 LYS CD C 29.480 0.3 1 74 9 9 LYS N N 127.216 0.3 1 75 10 10 PRO HA H 4.530 0.020 1 76 10 10 PRO C C 176.050 0.3 1 77 10 10 PRO CA C 62.243 0.3 1 78 10 10 PRO CB C 31.636 0.3 1 79 10 10 PRO CG C 26.969 0.3 1 80 10 10 PRO CD C 50.300 0.3 1 81 11 11 THR H H 8.837 0.020 1 82 11 11 THR HA H 4.328 0.020 1 83 11 11 THR HB H 3.745 0.020 1 84 11 11 THR HG2 H 0.949 0.020 1 85 11 11 THR CA C 60.840 0.3 1 86 11 11 THR CB C 70.070 0.3 1 87 11 11 THR CG2 C 20.408 0.3 1 88 11 11 THR N N 117.930 0.3 1 89 12 12 GLU H H 8.259 0.020 1 90 12 12 GLU HA H 4.253 0.020 1 91 12 12 GLU HB2 H 2.028 0.020 1 92 12 12 GLU HB3 H 2.028 0.020 1 93 12 12 GLU C C 175.999 0.3 1 94 12 12 GLU CA C 55.337 0.3 1 95 12 12 GLU CB C 30.080 0.3 1 96 12 12 GLU CG C 35.621 0.3 1 97 12 12 GLU N N 124.567 0.3 1 98 13 13 ILE H H 8.137 0.020 1 99 13 13 ILE HA H 4.130 0.020 1 100 13 13 ILE HB H 1.699 0.020 1 101 13 13 ILE HG12 H 1.258 0.020 1 102 13 13 ILE HG13 H 1.258 0.020 1 103 13 13 ILE HG2 H 0.639 0.020 1 104 13 13 ILE HD1 H 0.799 0.020 1 105 13 13 ILE C C 175.689 0.3 1 106 13 13 ILE CA C 60.670 0.3 1 107 13 13 ILE CB C 38.510 0.3 1 108 13 13 ILE CG1 C 26.580 0.3 1 109 13 13 ILE CG2 C 12.960 0.3 1 110 13 13 ILE CD1 C 17.310 0.3 1 111 13 13 ILE N N 124.567 0.3 1 112 14 14 PRO C C 179.135 0.3 1 113 14 14 PRO CA C 62.421 0.3 1 114 14 14 PRO CB C 31.653 0.3 1 115 14 14 PRO CG C 27.004 0.3 1 116 14 14 PRO CD C 50.344 0.3 1 117 15 15 LEU H H 8.764 0.020 1 118 15 15 LEU HA H 3.970 0.020 1 119 15 15 LEU HB2 H 1.798 0.020 1 120 15 15 LEU HB3 H 1.798 0.020 1 121 15 15 LEU HG H 1.408 0.020 1 122 15 15 LEU HD1 H 0.479 0.020 1 123 15 15 LEU HD2 H 0.783 0.020 1 124 15 15 LEU C C 178.345 0.3 1 125 15 15 LEU CA C 57.912 0.3 1 126 15 15 LEU CB C 41.261 0.3 1 127 15 15 LEU N N 124.730 0.3 1 128 16 16 SER H H 7.182 0.020 1 129 16 16 SER HA H 3.993 0.020 1 130 16 16 SER HB2 H 3.655 0.020 1 131 16 16 SER HB3 H 3.655 0.020 1 132 16 16 SER C C 175.840 0.3 1 133 16 16 SER CA C 58.779 0.3 1 134 16 16 SER CB C 61.727 0.3 1 135 16 16 SER N N 107.560 0.3 1 136 17 17 GLU H H 8.178 0.020 1 137 17 17 GLU HA H 4.227 0.020 1 138 17 17 GLU HB2 H 1.942 0.020 1 139 17 17 GLU HB3 H 1.942 0.020 1 140 17 17 GLU HG2 H 2.193 0.020 1 141 17 17 GLU HG3 H 2.193 0.020 1 142 17 17 GLU C C 176.231 0.3 1 143 17 17 GLU CA C 55.744 0.3 1 144 17 17 GLU CB C 30.010 0.3 1 145 17 17 GLU CG C 35.790 0.3 1 146 17 17 GLU N N 121.927 0.3 1 147 18 18 ILE H H 7.375 0.020 1 148 18 18 ILE HA H 3.002 0.020 1 149 18 18 ILE HB H 1.812 0.020 1 150 18 18 ILE CA C 60.947 0.3 1 151 18 18 ILE CB C 37.689 0.3 1 152 18 18 ILE CG1 C 27.420 0.3 1 153 18 18 ILE CG2 C 17.480 0.3 1 154 18 18 ILE CD1 C 13.040 0.3 1 155 18 18 ILE N N 119.421 0.3 1 156 19 19 ARG H H 8.840 0.020 1 157 19 19 ARG HA H 4.095 0.020 1 158 19 19 ARG HB2 H 1.944 0.020 2 159 19 19 ARG HB3 H 1.731 0.020 2 160 19 19 ARG C C 180.811 0.3 1 161 19 19 ARG CA C 57.305 0.3 1 162 19 19 ARG CB C 30.248 0.3 1 163 19 19 ARG N N 129.980 0.3 1 164 21 21 PRO C C 176.657 0.3 1 165 21 21 PRO CA C 62.595 0.3 1 166 21 21 PRO CB C 31.201 0.3 1 167 21 21 PRO CG C 26.990 0.3 1 168 21 21 PRO CD C 50.200 0.3 1 169 22 22 LEU H H 8.227 0.020 1 170 22 22 LEU HA H 4.214 0.020 1 171 22 22 LEU HB2 H 1.471 0.020 1 172 22 22 LEU HB3 H 1.471 0.020 1 173 22 22 LEU C C 176.888 0.3 1 174 22 22 LEU CA C 54.703 0.3 1 175 22 22 LEU CB C 40.088 0.3 1 176 22 22 LEU N N 122.128 0.3 1 177 23 23 ALA H H 7.953 0.020 1 178 23 23 ALA HA H 4.457 0.020 1 179 23 23 ALA HB H 1.257 0.020 1 180 23 23 ALA C C 174.930 0.3 1 181 23 23 ALA CA C 50.280 0.3 1 182 23 23 ALA CB C 17.846 0.3 1 183 23 23 ALA N N 124.467 0.3 1 184 24 24 PRO HD2 H 3.572 0.020 1 185 24 24 PRO HD3 H 3.572 0.020 1 186 24 24 PRO C C 176.657 0.3 1 187 24 24 PRO CA C 62.681 0.3 1 188 24 24 PRO CB C 31.028 0.3 1 189 25 25 VAL H H 8.046 0.020 1 190 25 25 VAL HA H 3.994 0.020 1 191 25 25 VAL HB H 1.982 0.020 1 192 25 25 VAL HG1 H 0.836 0.020 1 193 25 25 VAL HG2 H 0.836 0.020 1 194 25 25 VAL C C 175.947 0.3 1 195 25 25 VAL CA C 61.988 0.3 1 196 25 25 VAL CB C 31.462 0.3 1 197 25 25 VAL CG1 C 20.498 0.3 1 198 25 25 VAL CG2 C 20.498 0.3 1 199 25 25 VAL N N 119.682 0.3 1 200 26 26 LEU H H 8.027 0.020 1 201 26 26 LEU HA H 4.305 0.020 1 202 26 26 LEU HB2 H 1.492 0.020 1 203 26 26 LEU HB3 H 1.492 0.020 1 204 26 26 LEU HD1 H 0.822 0.020 1 205 26 26 LEU HD2 H 0.650 0.020 1 206 26 26 LEU C C 176.072 0.3 1 207 26 26 LEU CA C 54.009 0.3 1 208 26 26 LEU CB C 41.781 0.3 1 209 26 26 LEU N N 125.317 0.3 1 210 27 27 ASP H H 8.114 0.020 1 211 27 27 ASP HA H 4.044 0.020 1 212 27 27 ASP HB2 H 2.667 0.020 2 213 27 27 ASP HB3 H 2.528 0.020 2 214 27 27 ASP CA C 52.362 0.3 1 215 27 27 ASP CB C 40.914 0.3 1 216 27 27 ASP N N 121.729 0.3 1 217 28 28 PRO C C 177.955 0.3 1 218 28 28 PRO CA C 63.985 0.3 1 219 28 28 PRO CB C 31.201 0.3 1 220 29 29 GLN H H 8.309 0.020 1 221 29 29 GLN HA H 4.138 0.020 1 222 29 29 GLN HB2 H 1.979 0.020 1 223 29 29 GLN HB3 H 1.979 0.020 1 224 29 29 GLN HG2 H 2.334 0.020 1 225 29 29 GLN HG3 H 2.334 0.020 1 226 29 29 GLN CA C 57.218 0.3 1 227 29 29 GLN CB C 27.819 0.3 1 228 29 29 GLN N N 116.750 0.3 1 229 30 30 LYS H H 7.763 0.020 1 230 30 30 LYS HA H 4.094 0.020 1 231 30 30 LYS HB2 H 1.742 0.020 1 232 30 30 LYS HB3 H 1.742 0.020 1 233 30 30 LYS CA C 57.391 0.3 1 234 30 30 LYS CB C 31.722 0.3 1 235 30 30 LYS N N 120.334 0.3 1 236 31 31 ILE H H 7.736 0.020 1 237 31 31 ILE HA H 3.779 0.020 1 238 31 31 ILE HB H 1.815 0.020 1 239 31 31 ILE HG12 H 1.393 0.020 1 240 31 31 ILE HG13 H 1.393 0.020 1 241 31 31 ILE HG2 H 0.713 0.020 1 242 31 31 ILE HD1 H 1.000 0.020 1 243 31 31 ILE C C 176.827 0.3 1 244 31 31 ILE CA C 62.421 0.3 1 245 31 31 ILE CB C 37.185 0.3 1 246 31 31 ILE N N 120.500 0.3 1 247 32 32 ASP H H 8.147 0.020 1 248 32 32 ASP HB2 H 2.292 0.020 1 249 32 32 ASP HB3 H 2.292 0.020 1 250 32 32 ASP N N 121.280 0.3 1 251 33 33 ALA H H 7.825 0.020 1 252 33 33 ALA HA H 4.138 0.020 1 253 33 33 ALA HB H 1.248 0.020 1 254 33 33 ALA CA C 51.841 0.3 1 255 33 33 ALA CB C 18.887 0.3 1 256 33 33 ALA N N 122.220 0.3 1 257 34 34 MET H H 7.942 0.020 1 258 34 34 MET HA H 4.345 0.020 1 259 34 34 MET HB2 H 1.985 0.020 1 260 34 34 MET HB3 H 1.985 0.020 1 261 34 34 MET HG2 H 2.450 0.020 1 262 34 34 MET HG3 H 2.450 0.020 1 263 34 34 MET C C 174.437 0.3 1 264 34 34 MET CA C 50.540 0.3 1 265 34 34 MET CB C 32.226 0.3 1 266 34 34 MET N N 118.520 0.3 1 267 35 35 VAL H H 8.102 0.020 1 268 35 35 VAL HA H 3.964 0.020 1 269 35 35 VAL HB H 2.627 0.020 1 270 35 35 VAL C C 177.074 0.3 1 271 35 35 VAL CA C 56.091 0.3 1 272 35 35 VAL CB C 29.294 0.3 1 273 35 35 VAL N N 120.262 0.3 1 274 36 36 ALA H H 8.109 0.020 1 275 36 36 ALA HA H 4.160 0.020 1 276 36 36 ALA HB H 1.289 0.020 1 277 36 36 ALA C C 179.104 0.3 1 278 36 36 ALA CA C 53.402 0.3 1 279 36 36 ALA CB C 18.193 0.3 1 280 36 36 ALA N N 125.821 0.3 1 281 37 37 THR H H 7.794 0.020 1 282 37 37 THR HA H 4.225 0.020 1 283 37 37 THR HB H 4.187 0.020 1 284 37 37 THR HG2 H 1.195 0.020 1 285 37 37 THR C C 173.904 0.3 1 286 37 37 THR CA C 62.855 0.3 1 287 37 37 THR CB C 68.900 0.3 1 288 37 37 THR CG2 C 21.120 0.3 1 289 37 37 THR N N 111.790 0.3 1 290 38 38 MET H H 7.993 0.020 1 291 38 38 MET HA H 4.373 0.020 1 292 38 38 MET C C 176.211 0.3 1 293 38 38 MET N N 120.019 0.3 1 294 39 39 LYS H H 8.077 0.020 1 295 39 39 LYS HA H 4.202 0.020 1 296 39 39 LYS C C 177.070 0.3 1 297 39 39 LYS N N 120.326 0.3 1 298 40 40 GLY H H 8.089 0.020 1 299 40 40 GLY HA2 H 3.803 0.020 1 300 40 40 GLY HA3 H 3.803 0.020 1 301 40 40 GLY C C 173.564 0.3 1 302 40 40 GLY CA C 44.557 0.3 1 303 40 40 GLY N N 108.540 0.3 1 304 41 41 ILE H H 7.822 0.020 1 305 41 41 ILE HA H 4.410 0.020 1 306 41 41 ILE HB H 1.772 0.020 1 307 41 41 ILE C C 174.905 0.3 1 308 41 41 ILE CA C 58.085 0.3 1 309 41 41 ILE CB C 37.532 0.3 1 310 41 41 ILE N N 120.743 0.3 1 311 43 43 THR C C 177.700 0.3 1 312 43 43 THR CA C 61.441 0.3 1 313 43 43 THR CB C 69.185 0.3 1 314 44 44 ALA H H 8.280 0.020 1 315 44 44 ALA HA H 4.123 0.020 1 316 44 44 ALA HB H 1.317 0.020 1 317 44 44 ALA C C 177.700 0.3 1 318 44 44 ALA CA C 52.101 0.3 1 319 44 44 ALA CB C 18.627 0.3 1 320 44 44 ALA N N 125.977 0.3 1 321 45 45 SER H H 8.196 0.020 1 322 45 45 SER HA H 4.216 0.020 1 323 45 45 SER HB2 H 3.737 0.020 1 324 45 45 SER HB3 H 3.737 0.020 1 325 45 45 SER C C 174.664 0.3 1 326 45 45 SER CA C 57.912 0.3 1 327 45 45 SER CB C 63.202 0.3 1 328 45 45 SER N N 114.842 0.3 1 329 46 46 LYS H H 8.312 0.020 1 330 46 46 LYS HA H 4.291 0.020 1 331 46 46 LYS HB2 H 1.670 0.020 1 332 46 46 LYS HB3 H 1.670 0.020 1 333 46 46 LYS HG2 H 1.316 0.020 1 334 46 46 LYS HG3 H 1.316 0.020 1 335 46 46 LYS HD2 H 1.620 0.020 1 336 46 46 LYS HD3 H 1.620 0.020 1 337 46 46 LYS HE2 H 2.739 0.020 1 338 46 46 LYS HE3 H 2.739 0.020 1 339 46 46 LYS C C 176.903 0.3 1 340 46 46 LYS CA C 56.015 0.3 1 341 46 46 LYS CB C 33.455 0.3 1 342 46 46 LYS CG C 24.501 0.3 1 343 46 46 LYS CD C 28.810 0.3 1 344 46 46 LYS CE C 41.710 0.3 1 345 46 46 LYS N N 123.053 0.3 1 346 47 47 THR H H 8.079 0.020 1 347 47 47 THR HA H 4.317 0.020 1 348 47 47 THR HB H 4.131 0.020 1 349 47 47 THR HG2 H 1.086 0.020 1 350 47 47 THR C C 174.475 0.3 1 351 47 47 THR CA C 61.467 0.3 1 352 47 47 THR CB C 69.099 0.3 1 353 47 47 THR CG2 C 21.060 0.3 1 354 47 47 THR N N 114.180 0.3 1 355 48 48 CYS H H 8.247 0.020 1 356 48 48 CYS HA H 4.446 0.020 1 357 48 48 CYS HB2 H 2.820 0.020 1 358 48 48 CYS HB3 H 2.820 0.020 1 359 48 48 CYS C C 174.456 0.3 1 360 48 48 CYS CA C 57.912 0.3 1 361 48 48 CYS CB C 27.819 0.3 1 362 48 48 CYS N N 120.980 0.3 1 363 49 49 SER H H 8.365 0.020 1 364 49 49 SER HA H 4.432 0.020 1 365 49 49 SER HB2 H 3.775 0.020 1 366 49 49 SER HB3 H 3.775 0.020 1 367 49 49 SER C C 174.702 0.3 1 368 49 49 SER CA C 57.912 0.3 1 369 49 49 SER CB C 63.288 0.3 1 370 49 49 SER N N 118.184 0.3 1 371 50 50 LEU H H 8.304 0.020 1 372 50 50 LEU HA H 4.175 0.020 1 373 50 50 LEU HB2 H 1.512 0.020 1 374 50 50 LEU HB3 H 1.512 0.020 1 375 50 50 LEU HG H 1.512 0.020 1 376 50 50 LEU HD1 H 0.461 0.020 1 377 50 50 LEU HD2 H 0.461 0.020 1 378 50 50 LEU C C 177.852 0.3 1 379 50 50 LEU CA C 55.483 0.3 1 380 50 50 LEU CB C 40.914 0.3 1 381 50 50 LEU CG C 26.568 0.3 1 382 50 50 LEU CD1 C 24.480 0.3 1 383 50 50 LEU CD2 C 24.480 0.3 1 384 50 50 LEU N N 123.900 0.3 1 385 51 51 GLU H H 8.304 0.020 1 386 51 51 GLU HA H 4.149 0.020 1 387 51 51 GLU HB2 H 1.844 0.020 1 388 51 51 GLU HB3 H 1.844 0.020 1 389 51 51 GLU HG2 H 2.156 0.020 1 390 51 51 GLU HG3 H 2.156 0.020 1 391 51 51 GLU C C 177.244 0.3 1 392 51 51 GLU CA C 56.698 0.3 1 393 51 51 GLU CB C 28.947 0.3 1 394 51 51 GLU N N 120.154 0.3 1 395 52 52 GLN H H 8.142 0.020 1 396 52 52 GLN HA H 4.084 0.020 1 397 52 52 GLN HB2 H 1.915 0.020 1 398 52 52 GLN HB3 H 1.915 0.020 1 399 52 52 GLN HG2 H 2.225 0.020 1 400 52 52 GLN HG3 H 2.225 0.020 1 401 52 52 GLN C C 176.413 0.3 1 402 52 52 GLN CA C 55.917 0.3 1 403 52 52 GLN CB C 28.513 0.3 1 404 52 52 GLN N N 120.300 0.3 1 405 53 53 ALA H H 8.188 0.020 1 406 53 53 ALA HA H 4.106 0.020 1 407 53 53 ALA HB H 1.290 0.020 1 408 53 53 ALA C C 178.572 0.3 1 409 53 53 ALA CA C 52.622 0.3 1 410 53 53 ALA CB C 18.374 0.3 1 411 53 53 ALA N N 124.468 0.3 1 412 54 54 GLU H H 8.257 0.020 1 413 54 54 GLU HA H 4.096 0.020 1 414 54 54 GLU HB2 H 1.879 0.020 1 415 54 54 GLU HB3 H 1.879 0.020 1 416 54 54 GLU HG2 H 2.156 0.020 1 417 54 54 GLU HG3 H 2.156 0.020 1 418 54 54 GLU C C 177.662 0.3 1 419 54 54 GLU CA C 57.218 0.3 1 420 54 54 GLU CB C 32.069 0.3 1 421 54 54 GLU N N 119.350 0.3 1 422 55 55 ALA H H 8.068 0.020 1 423 55 55 ALA HA H 4.071 0.020 1 424 55 55 ALA HB H 1.271 0.020 1 425 55 55 ALA CA C 52.445 0.3 1 426 55 55 ALA CB C 18.195 0.3 1 427 55 55 ALA N N 124.039 0.3 1 428 56 56 ALA H H 8.011 0.020 1 429 56 56 ALA HA H 4.103 0.020 1 430 56 56 ALA HB H 1.307 0.020 1 431 56 56 ALA C C 178.301 0.3 1 432 56 56 ALA CA C 52.080 0.3 1 433 56 56 ALA CB C 13.041 0.3 1 434 56 56 ALA N N 122.010 0.3 1 435 57 57 ALA H H 8.075 0.020 1 436 57 57 ALA HA H 4.150 0.020 1 437 57 57 ALA HB H 0.650 0.020 1 438 57 57 ALA C C 178.583 0.3 1 439 57 57 ALA CA C 53.620 0.3 1 440 57 57 ALA CB C 18.080 0.3 1 441 57 57 ALA N N 117.680 0.3 1 442 58 58 SER H H 8.029 0.020 1 443 58 58 SER HA H 4.300 0.020 1 444 58 58 SER HB2 H 3.750 0.020 1 445 58 58 SER HB3 H 3.750 0.020 1 446 58 58 SER C C 174.475 0.3 1 447 58 58 SER CA C 57.912 0.3 1 448 58 58 SER CB C 63.375 0.3 1 449 58 58 SER N N 114.113 0.3 1 450 59 59 ALA H H 8.070 0.020 1 451 59 59 ALA HA H 4.225 0.020 1 452 59 59 ALA HB H 1.273 0.020 1 453 59 59 ALA C C 178.079 0.3 1 454 59 59 ALA CA C 52.362 0.3 1 455 59 59 ALA CB C 18.506 0.3 1 456 59 59 ALA N N 125.830 0.3 1 457 60 60 GLY H H 8.143 0.020 1 458 60 60 GLY HA2 H 3.796 0.020 1 459 60 60 GLY HA3 H 3.796 0.020 1 460 60 60 GLY C C 173.943 0.3 1 461 60 60 GLY CA C 44.643 0.3 1 462 60 60 GLY N N 107.237 0.3 1 463 61 61 GLU H H 7.944 0.020 1 464 61 61 GLU HA H 4.150 0.020 1 465 61 61 GLU HB2 H 1.783 0.020 1 466 61 61 GLU HB3 H 1.783 0.020 1 467 61 61 GLU HG2 H 2.056 0.020 1 468 61 61 GLU HG3 H 2.056 0.020 1 469 61 61 GLU C C 176.258 0.3 1 470 61 61 GLU CA C 55.483 0.3 1 471 61 61 GLU CB C 29.640 0.3 1 472 61 61 GLU N N 119.780 0.3 1 473 62 62 LEU H H 8.374 0.020 1 474 62 62 LEU HA H 4.384 0.020 1 475 62 62 LEU HB2 H 1.809 0.020 1 476 62 62 LEU HB3 H 1.809 0.020 1 477 62 62 LEU HG H 1.427 0.020 1 478 62 62 LEU HD1 H 0.455 0.020 1 479 62 62 LEU HD2 H 0.455 0.020 1 480 62 62 LEU C C 174.550 0.3 1 481 62 62 LEU CA C 52.362 0.3 1 482 62 62 LEU CB C 40.654 0.3 1 483 62 62 LEU N N 124.767 0.3 1 484 65 65 VAL H H 8.542 0.020 1 485 65 65 VAL HA H 3.991 0.020 1 486 65 65 VAL HB H 1.856 0.020 1 487 65 65 VAL HG1 H 0.685 0.020 1 488 65 65 VAL HG2 H 0.685 0.020 1 489 65 65 VAL CA C 60.947 0.3 1 490 65 65 VAL CB C 33.109 0.3 1 491 65 65 VAL N N 121.280 0.3 1 492 66 66 ASP H H 8.531 0.020 1 493 66 66 ASP HA H 5.210 0.020 1 494 66 66 ASP HB2 H 2.373 0.020 1 495 66 66 ASP HB3 H 2.373 0.020 1 496 66 66 ASP C C 175.492 0.3 1 497 66 66 ASP CA C 54.356 0.3 1 498 66 66 ASP CB C 40.914 0.3 1 499 66 66 ASP N N 127.245 0.3 1 500 67 67 VAL H H 8.672 0.020 1 501 67 67 VAL HA H 4.995 0.020 1 502 67 67 VAL HB H 2.390 0.020 1 503 67 67 VAL HG1 H 0.645 0.020 1 504 67 67 VAL HG2 H 0.645 0.020 1 505 67 67 VAL C C 174.074 0.3 1 506 67 67 VAL CA C 58.085 0.3 1 507 67 67 VAL CB C 35.302 0.3 1 508 67 67 VAL CG1 C 21.340 0.3 1 509 67 67 VAL CG2 C 21.340 0.3 1 510 67 67 VAL N N 116.030 0.3 1 511 68 68 LEU H H 9.281 0.020 1 512 68 68 LEU HA H 5.191 0.020 1 513 68 68 LEU HD1 H 0.649 0.020 1 514 68 68 LEU HD2 H 0.409 0.020 1 515 68 68 LEU C C 177.017 0.3 1 516 68 68 LEU CA C 52.622 0.3 1 517 68 68 LEU CB C 42.389 0.3 1 518 68 68 LEU N N 122.140 0.3 1 519 69 69 GLY H H 8.785 0.020 1 520 69 69 GLY HA2 H 4.956 0.020 1 521 69 69 GLY HA3 H 4.956 0.020 1 522 69 69 GLY C C 172.630 0.3 1 523 69 69 GLY CA C 44.383 0.3 1 524 69 69 GLY N N 110.070 0.3 1 525 70 70 VAL H H 9.128 0.020 1 526 70 70 VAL HA H 4.439 0.020 1 527 70 70 VAL HB H 1.780 0.020 1 528 70 70 VAL HG1 H 0.716 0.020 1 529 70 70 VAL HG2 H 0.442 0.020 1 530 70 70 VAL C C 173.488 0.3 1 531 70 70 VAL CA C 59.299 0.3 1 532 70 70 VAL CB C 33.716 0.3 1 533 70 70 VAL N N 126.245 0.3 1 534 71 71 ARG H H 8.545 0.020 1 535 71 71 ARG HA H 4.780 0.020 1 536 71 71 ARG HB2 H 1.674 0.020 1 537 71 71 ARG HB3 H 1.674 0.020 1 538 71 71 ARG HG2 H 1.530 0.020 1 539 71 71 ARG HG3 H 1.530 0.020 1 540 71 71 ARG HD2 H 2.925 0.020 1 541 71 71 ARG HD3 H 2.925 0.020 1 542 71 71 ARG C C 175.778 0.3 1 543 71 71 ARG CA C 54.703 0.3 1 544 71 71 ARG CB C 29.207 0.3 1 545 71 71 ARG N N 128.314 0.3 1 546 72 72 VAL H H 8.665 0.020 1 547 72 72 VAL HA H 4.129 0.020 1 548 72 72 VAL HG1 H 0.778 0.020 1 549 72 72 VAL HG2 H 0.778 0.020 1 550 72 72 VAL C C 175.459 0.3 1 551 72 72 VAL CA C 60.773 0.3 1 552 72 72 VAL CB C 33.456 0.3 1 553 72 72 VAL N N 125.479 0.3 1 554 73 73 LYS H H 9.239 0.020 1 555 73 73 LYS HA H 3.734 0.020 1 556 73 73 LYS HB2 H 1.798 0.020 1 557 73 73 LYS HB3 H 1.798 0.020 1 558 73 73 LYS HG2 H 1.312 0.020 1 559 73 73 LYS HG3 H 1.312 0.020 1 560 73 73 LYS HD2 H 1.597 0.020 1 561 73 73 LYS HD3 H 1.597 0.020 1 562 73 73 LYS C C 176.671 0.3 1 563 73 73 LYS CA C 57.131 0.3 1 564 73 73 LYS CB C 29.467 0.3 1 565 73 73 LYS N N 126.020 0.3 1 566 74 74 GLY H H 8.479 0.020 1 567 74 74 GLY HA2 H 4.020 0.020 2 568 74 74 GLY HA3 H 3.563 0.020 2 569 74 74 GLY C C 173.488 0.3 1 570 74 74 GLY CA C 45.077 0.3 1 571 74 74 GLY N N 105.570 0.3 1 572 75 75 GLN H H 7.731 0.020 1 573 75 75 GLN HA H 4.094 0.020 1 574 75 75 GLN HB2 H 1.757 0.020 1 575 75 75 GLN HB3 H 1.757 0.020 1 576 75 75 GLN HG2 H 2.100 0.020 1 577 75 75 GLN HG3 H 2.100 0.020 1 578 75 75 GLN C C 174.285 0.3 1 579 75 75 GLN CB C 30.855 0.3 1 580 75 75 GLN N N 119.050 0.3 1 581 76 76 THR H H 8.390 0.020 1 582 76 76 THR HA H 4.501 0.020 1 583 76 76 THR HB H 3.570 0.020 1 584 76 76 THR HG2 H 0.456 0.020 1 585 76 76 THR C C 172.463 0.3 1 586 76 76 THR CA C 62.161 0.3 1 587 76 76 THR CB C 68.318 0.3 1 588 76 76 THR CG2 C 21.203 0.3 1 589 76 76 THR N N 119.348 0.3 1 590 77 77 LEU H H 8.897 0.020 1 591 77 77 LEU HA H 4.212 0.020 1 592 77 77 LEU HB2 H 1.451 0.020 1 593 77 77 LEU HB3 H 1.451 0.020 1 594 77 77 LEU HG H 1.451 0.020 1 595 77 77 LEU HD1 H 0.718 0.020 1 596 77 77 LEU HD2 H 0.441 0.020 1 597 77 77 LEU C C 174.778 0.3 1 598 77 77 LEU CA C 52.535 0.3 1 599 77 77 LEU CB C 43.256 0.3 1 600 77 77 LEU N N 128.210 0.3 1 601 78 78 TYR H H 8.286 0.020 1 602 78 78 TYR HA H 4.206 0.020 1 603 78 78 TYR HB2 H 2.309 0.020 2 604 78 78 TYR HB3 H 1.950 0.020 2 605 78 78 TYR HE1 H 6.786 0.020 1 606 78 78 TYR HE2 H 6.786 0.020 1 607 78 78 TYR C C 174.930 0.3 1 608 78 78 TYR CA C 55.917 0.3 1 609 78 78 TYR CB C 39.874 0.3 1 610 78 78 TYR N N 118.029 0.3 1 611 79 79 TYR H H 9.085 0.020 1 612 79 79 TYR HA H 4.974 0.020 1 613 79 79 TYR HB2 H 2.262 0.020 2 614 79 79 TYR HB3 H 2.524 0.020 2 615 79 79 TYR HE1 H 6.756 0.020 1 616 79 79 TYR HE2 H 6.756 0.020 1 617 79 79 TYR C C 175.385 0.3 1 618 79 79 TYR CA C 55.917 0.3 1 619 79 79 TYR CB C 40.914 0.3 1 620 79 79 TYR N N 119.960 0.3 1 621 80 80 ALA H H 8.495 0.020 1 622 80 80 ALA HA H 4.488 0.020 1 623 80 80 ALA HB H 1.244 0.020 1 624 80 80 ALA C C 175.380 0.3 1 625 80 80 ALA CA C 49.847 0.3 1 626 80 80 ALA CB C 17.210 0.3 1 627 80 80 ALA N N 124.460 0.3 1 628 81 81 PHE C C 172.881 0.3 1 629 81 81 PHE CA C 57.218 0.3 1 630 81 81 PHE CB C 39.960 0.3 1 631 82 82 GLY H H 8.207 0.020 1 632 82 82 GLY HA2 H 3.802 0.020 1 633 82 82 GLY HA3 H 3.802 0.020 1 634 82 82 GLY C C 174.607 0.3 1 635 82 82 GLY CA C 44.730 0.3 1 636 82 82 GLY N N 110.000 0.3 1 637 83 83 GLY H H 8.569 0.020 1 638 83 83 GLY HA2 H 3.802 0.020 1 639 83 83 GLY HA3 H 3.802 0.020 1 640 83 83 GLY C C 175.400 0.3 1 641 83 83 GLY CA C 45.510 0.3 1 642 83 83 GLY N N 109.340 0.3 1 643 84 84 CYS H H 8.303 0.020 1 644 84 84 CYS HB2 H 2.900 0.020 1 645 84 84 CYS HB3 H 2.900 0.020 1 646 84 84 CYS C C 176.751 0.3 1 647 84 84 CYS CA C 60.600 0.3 1 648 84 84 CYS CB C 27.559 0.3 1 649 84 84 CYS N N 116.664 0.3 1 650 85 85 HIS C C 174.176 0.3 1 651 85 85 HIS CA C 57.131 0.3 1 652 85 85 HIS CB C 31.201 0.3 1 653 86 86 ARG H H 8.606 0.020 1 654 86 86 ARG HA H 4.392 0.020 1 655 86 86 ARG HB2 H 1.701 0.020 1 656 86 86 ARG HB3 H 1.701 0.020 1 657 86 86 ARG CA C 55.310 0.3 1 658 86 86 ARG CB C 37.710 0.3 1 659 86 86 ARG CG C 26.750 0.3 1 660 86 86 ARG CD C 42.920 0.3 1 661 86 86 ARG N N 123.429 0.3 1 662 87 87 LEU H H 8.501 0.020 1 663 87 87 LEU HA H 4.225 0.020 1 664 87 87 LEU HB2 H 1.729 0.020 1 665 87 87 LEU HB3 H 1.729 0.020 1 666 87 87 LEU HD1 H 0.787 0.020 1 667 87 87 LEU HD2 H 0.410 0.020 1 668 87 87 LEU C C 173.184 0.3 1 669 87 87 LEU CA C 56.958 0.3 1 670 87 87 LEU CB C 41.174 0.3 1 671 87 87 LEU N N 126.350 0.3 1 672 88 88 GLN H H 7.694 0.020 1 673 88 88 GLN C C 178.710 0.3 1 674 88 88 GLN CA C 54.530 0.3 1 675 88 88 GLN CB C 27.212 0.3 1 676 88 88 GLN N N 117.500 0.3 1 677 89 89 ALA H H 7.678 0.020 1 678 89 89 ALA HA H 3.980 0.020 1 679 89 89 ALA HB H 1.264 0.020 1 680 89 89 ALA C C 170.206 0.3 1 681 89 89 ALA CA C 54.530 0.3 1 682 89 89 ALA CB C 17.586 0.3 1 683 89 89 ALA N N 121.517 0.3 1 684 90 90 TYR H H 7.388 0.020 1 685 90 90 TYR HA H 3.685 0.020 1 686 90 90 TYR HB2 H 2.462 0.020 1 687 90 90 TYR HB3 H 2.462 0.020 1 688 90 90 TYR C C 177.206 0.3 1 689 90 90 TYR CA C 61.727 0.3 1 690 90 90 TYR CB C 37.619 0.3 1 691 90 90 TYR N N 117.348 0.3 1 692 91 91 ASP H H 8.496 0.020 1 693 91 91 ASP HA H 4.192 0.020 1 694 91 91 ASP HB2 H 2.452 0.020 1 695 91 91 ASP HB3 H 2.452 0.020 1 696 91 91 ASP C C 179.258 0.3 1 697 91 91 ASP CA C 57.218 0.3 1 698 91 91 ASP CB C 39.613 0.3 1 699 91 91 ASP N N 120.407 0.3 1 700 92 92 ARG H H 7.561 0.020 1 701 92 92 ARG HA H 3.795 0.020 1 702 92 92 ARG C C 178.383 0.3 1 703 92 92 ARG CA C 58.779 0.3 1 704 92 92 ARG CB C 28.513 0.3 1 705 92 92 ARG N N 118.497 0.3 1 706 93 93 ARG H H 7.219 0.020 1 707 93 93 ARG HA H 3.813 0.020 1 708 93 93 ARG C C 179.541 0.3 1 709 93 93 ARG CA C 56.784 0.3 1 710 93 93 ARG CB C 27.299 0.3 1 711 93 93 ARG N N 118.759 0.3 1 712 94 94 ALA H H 8.522 0.020 1 713 94 94 ALA HA H 3.812 0.020 1 714 94 94 ALA HB H 1.368 0.020 1 715 94 94 ALA C C 180.204 0.3 1 716 94 94 ALA CA C 54.703 0.3 1 717 94 94 ALA CB C 18.800 0.3 1 718 94 94 ALA N N 123.919 0.3 1 719 95 95 ARG H H 7.631 0.020 1 720 95 95 ARG HA H 3.981 0.020 1 721 95 95 ARG HB2 H 1.840 0.020 1 722 95 95 ARG HB3 H 1.840 0.020 1 723 95 95 ARG C C 180.014 0.3 1 724 95 95 ARG CA C 58.605 0.3 1 725 95 95 ARG CB C 28.860 0.3 1 726 95 95 ARG N N 117.992 0.3 1 727 96 96 GLU H H 8.326 0.020 1 728 96 96 GLU HA H 3.873 0.020 1 729 96 96 GLU HB2 H 2.130 0.020 2 730 96 96 GLU HB3 H 1.940 0.020 2 731 96 96 GLU C C 178.648 0.3 1 732 96 96 GLU N N 119.380 0.3 1 733 97 97 THR H H 7.718 0.020 1 734 97 97 THR HA H 4.344 0.020 1 735 97 97 THR HG2 H 1.330 0.020 1 736 97 97 THR CA C 61.120 0.3 1 737 97 97 THR CB C 70.053 0.3 1 738 97 97 THR N N 105.190 0.3 1 739 98 98 GLN H H 7.465 0.020 1 740 98 98 GLN HA H 3.760 0.020 1 741 98 98 GLN HB2 H 2.167 0.020 1 742 98 98 GLN HB3 H 2.167 0.020 1 743 98 98 GLN HG2 H 2.508 0.020 1 744 98 98 GLN HG3 H 2.508 0.020 1 745 98 98 GLN C C 174.209 0.3 1 746 98 98 GLN CA C 56.264 0.3 1 747 98 98 GLN CB C 25.738 0.3 1 748 98 98 GLN N N 117.968 0.3 1 749 99 99 ASN H H 8.178 0.020 1 750 99 99 ASN HA H 4.930 0.020 1 751 99 99 ASN HB2 H 3.130 0.020 1 752 99 99 ASN HB3 H 3.130 0.020 1 753 99 99 ASN C C 174.080 0.3 1 754 99 99 ASN CA C 50.367 0.3 1 755 99 99 ASN CB C 38.440 0.3 1 756 99 99 ASN N N 115.410 0.3 1 757 100 100 ALA H H 8.734 0.020 1 758 100 100 ALA HA H 3.991 0.020 1 759 100 100 ALA HB H 1.337 0.020 1 760 100 100 ALA C C 177.082 0.3 1 761 100 100 ALA CA C 53.576 0.3 1 762 100 100 ALA CB C 17.586 0.3 1 763 100 100 ALA N N 126.350 0.3 1 764 101 101 ALA H H 7.498 0.020 1 765 101 101 ALA HA H 3.951 0.020 1 766 101 101 ALA HB H 1.322 0.020 1 767 101 101 ALA C C 174.866 0.3 1 768 101 101 ALA CA C 49.931 0.3 1 769 101 101 ALA CB C 17.146 0.3 1 770 101 101 ALA N N 117.871 0.3 1 771 102 102 PHE H H 6.842 0.020 1 772 102 102 PHE HA H 4.355 0.020 1 773 102 102 PHE HB2 H 3.315 0.020 2 774 102 102 PHE HB3 H 2.736 0.020 2 775 102 102 PHE C C 172.881 0.3 1 776 102 102 PHE CA C 57.218 0.3 1 777 102 102 PHE CB C 39.960 0.3 1 778 102 102 PHE N N 122.010 0.3 1 779 103 103 PRO C C 175.133 0.3 1 780 103 103 PRO CA C 63.028 0.3 1 781 103 103 PRO CB C 30.768 0.3 1 782 104 104 VAL H H 8.460 0.020 1 783 104 104 VAL HA H 3.750 0.020 1 784 104 104 VAL HG1 H 0.467 0.020 1 785 104 104 VAL HG2 H 0.467 0.020 1 786 104 104 VAL C C 176.903 0.3 1 787 104 104 VAL CA C 59.559 0.3 1 788 104 104 VAL CB C 31.462 0.3 1 789 104 104 VAL N N 125.035 0.3 1 790 105 105 ARG H H 6.671 0.020 1 791 105 105 ARG HA H 4.201 0.020 1 792 105 105 ARG HB2 H 1.467 0.020 1 793 105 105 ARG HB3 H 1.467 0.020 1 794 105 105 ARG C C 175.044 0.3 1 795 105 105 ARG CA C 56.264 0.3 1 796 105 105 ARG CB C 28.600 0.3 1 797 105 105 ARG N N 125.988 0.3 1 798 106 106 CYS H H 8.653 0.020 1 799 106 106 CYS HA H 5.541 0.020 1 800 106 106 CYS C C 174.134 0.3 1 801 106 106 CYS CA C 57.210 0.3 1 802 106 106 CYS CB C 31.210 0.3 1 803 106 106 CYS N N 121.560 0.3 1 804 108 108 VAL H H 8.426 0.020 1 805 108 108 VAL HA H 4.300 0.020 1 806 108 108 VAL HB H 1.724 0.020 1 807 108 108 VAL N N 125.200 0.3 1 808 109 109 LEU H H 9.241 0.020 1 809 109 109 LEU HA H 4.715 0.020 1 810 109 109 LEU N N 132.050 0.3 1 811 110 110 PRO C C 174.494 0.3 1 812 110 110 PRO CA C 61.814 0.3 1 813 110 110 PRO CB C 31.722 0.3 1 814 111 111 ALA H H 7.987 0.020 1 815 111 111 ALA HA H 4.101 0.020 1 816 111 111 ALA HB H 1.274 0.020 1 817 111 111 ALA C C 178.156 0.3 1 818 111 111 ALA CA C 52.362 0.3 1 819 111 111 ALA CB C 18.367 0.3 1 820 111 111 ALA N N 123.400 0.3 1 821 112 112 THR H H 7.887 0.020 1 822 112 112 THR HA H 4.214 0.020 1 823 112 112 THR HG2 H 1.098 0.020 1 824 112 112 THR C C 174.892 0.3 1 825 112 112 THR CA C 61.814 0.3 1 826 112 112 THR CB C 69.012 0.3 1 827 112 112 THR N N 112.328 0.3 1 828 115 115 GLN H H 7.531 0.020 1 829 115 115 GLN HA H 4.152 0.020 1 830 115 115 GLN HB2 H 1.738 0.020 1 831 115 115 GLN HB3 H 1.738 0.020 1 832 115 115 GLN C C 175.481 0.3 1 833 115 115 GLN CA C 55.483 0.3 1 834 115 115 GLN CB C 29.830 0.3 1 835 115 115 GLN N N 118.547 0.3 1 836 116 116 ILE H H 7.913 0.020 1 837 116 116 ILE HA H 3.466 0.020 1 838 116 116 ILE HG12 H 1.495 0.020 1 839 116 116 ILE HG13 H 1.495 0.020 1 840 116 116 ILE HG2 H 0.441 0.020 1 841 116 116 ILE HD1 H 0.611 0.020 1 842 116 116 ILE C C 175.651 0.3 1 843 116 116 ILE CA C 61.207 0.3 1 844 116 116 ILE CB C 36.925 0.3 1 845 116 116 ILE N N 117.654 0.3 1 846 117 117 ARG H H 7.770 0.020 1 847 117 117 ARG HA H 4.547 0.020 1 848 117 117 ARG HB2 H 1.770 0.020 1 849 117 117 ARG HB3 H 1.770 0.020 1 850 117 117 ARG HG2 H 1.066 0.020 1 851 117 117 ARG HG3 H 1.066 0.020 1 852 117 117 ARG C C 175.867 0.3 1 853 117 117 ARG CA C 55.917 0.3 1 854 117 117 ARG CB C 29.120 0.3 1 855 117 117 ARG N N 125.988 0.3 1 856 118 118 MET H H 7.680 0.020 1 857 118 118 MET HA H 3.939 0.020 1 858 118 118 MET HB2 H 2.085 0.020 1 859 118 118 MET HB3 H 2.085 0.020 1 860 118 118 MET HG2 H 2.375 0.020 1 861 118 118 MET HG3 H 2.375 0.020 1 862 118 118 MET C C 174.450 0.3 1 863 118 118 MET CA C 58.085 0.3 1 864 118 118 MET CB C 37.619 0.3 1 865 118 118 MET N N 119.450 0.3 1 866 119 119 TYR H H 7.823 0.020 1 867 119 119 TYR HA H 4.134 0.020 1 868 119 119 TYR HB2 H 2.639 0.020 1 869 119 119 TYR HB3 H 2.639 0.020 1 870 119 119 TYR N N 116.820 0.3 1 871 120 120 LEU H H 8.151 0.020 1 872 120 120 LEU HA H 4.222 0.020 1 873 120 120 LEU HB2 H 1.578 0.020 1 874 120 120 LEU HB3 H 1.578 0.020 1 875 120 120 LEU HG H 1.363 0.020 1 876 120 120 LEU HD1 H 0.671 0.020 1 877 120 120 LEU HD2 H 0.671 0.020 1 878 120 120 LEU C C 178.251 0.3 1 879 120 120 LEU CA C 55.050 0.3 1 880 120 120 LEU CB C 41.262 0.3 1 881 120 120 LEU N N 116.030 0.3 1 882 121 121 GLY H H 7.747 0.020 1 883 121 121 GLY HA2 H 3.961 0.020 2 884 121 121 GLY HA3 H 3.757 0.020 2 885 121 121 GLY C C 174.285 0.3 1 886 121 121 GLY CA C 45.510 0.3 1 887 121 121 GLY N N 107.450 0.3 1 888 122 122 SER H H 7.940 0.020 1 889 122 122 SER HA H 4.305 0.020 1 890 122 122 SER HB2 H 3.740 0.020 1 891 122 122 SER HB3 H 3.740 0.020 1 892 122 122 SER C C 174.437 0.3 1 893 122 122 SER CA C 57.825 0.3 1 894 122 122 SER CB C 63.549 0.3 1 895 122 122 SER N N 114.376 0.3 1 896 123 123 SER H H 8.202 0.020 1 897 123 123 SER HA H 4.305 0.020 1 898 123 123 SER HB2 H 3.739 0.020 1 899 123 123 SER HB3 H 3.739 0.020 1 900 123 123 SER C C 174.247 0.3 1 901 123 123 SER CA C 58.261 0.3 1 902 123 123 SER CB C 63.025 0.3 1 903 123 123 SER N N 116.404 0.3 1 904 124 124 LEU H H 7.877 0.020 1 905 124 124 LEU HA H 4.153 0.020 1 906 124 124 LEU HB2 H 1.401 0.020 1 907 124 124 LEU HB3 H 1.401 0.020 1 908 124 124 LEU HG H 1.401 0.020 1 909 124 124 LEU HD1 H 0.688 0.020 1 910 124 124 LEU HD2 H 0.688 0.020 1 911 124 124 LEU C C 176.448 0.3 1 912 124 124 LEU CA C 54.703 0.3 1 913 124 124 LEU CB C 41.521 0.3 1 914 124 124 LEU N N 122.524 0.3 1 915 125 125 ASP H H 8.191 0.020 1 916 125 125 ASP HA H 4.483 0.020 1 917 125 125 ASP HB2 H 2.576 0.020 2 918 125 125 ASP HB3 H 2.450 0.020 2 919 125 125 ASP C C 176.109 0.3 1 920 125 125 ASP CA C 53.736 0.3 1 921 125 125 ASP CB C 40.220 0.3 1 922 125 125 ASP N N 120.853 0.3 1 923 126 126 ILE H H 7.787 0.020 1 924 126 126 ILE HA H 4.091 0.020 1 925 126 126 ILE HB H 1.740 0.020 1 926 126 126 ILE HG12 H 1.307 0.020 1 927 126 126 ILE HG13 H 1.307 0.020 1 928 126 126 ILE HG2 H 0.964 0.020 1 929 126 126 ILE HD1 H 0.726 0.020 1 930 126 126 ILE C C 175.241 0.3 1 931 126 126 ILE CA C 60.427 0.3 1 932 126 126 ILE CB C 38.139 0.3 1 933 126 126 ILE N N 119.670 0.3 1 934 127 127 GLU H H 7.808 0.020 1 935 127 127 GLU HA H 4.054 0.020 1 936 127 127 GLU HB2 H 1.753 0.020 1 937 127 127 GLU HB3 H 1.753 0.020 1 938 127 127 GLU HG2 H 2.048 0.020 1 939 127 127 GLU HG3 H 2.048 0.020 1 940 127 127 GLU C C 180.887 0.3 1 941 127 127 GLU CA C 57.305 0.3 1 942 127 127 GLU CB C 30.161 0.3 1 943 127 127 GLU N N 128.528 0.3 1 stop_ save_