data_25702 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structures of the reduced and oxidized state of the mutant D24A of yeast thioredoxin 1: insight into the mechanism for the closing of the water cavity ; _BMRB_accession_number 25702 _BMRB_flat_file_name bmr25702.str _Entry_type original _Submission_date 2015-07-13 _Accession_date 2015-07-13 _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 Iqbal Anwar . . 2 Moraes Adolfo H. . 3 Valente 'Ana Paula' . . 4 Almeida Fabio C.L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 485 "13C chemical shifts" 380 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-09 update BMRB 'update entry citation' 2015-10-26 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25703 'oxidized form of thioredoxin 1 from Sacharomyces cerevisiae' stop_ _Original_release_date 2015-10-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structures of the reduced and oxidized state of the mutant D24A of yeast thioredoxin 1: insights into the mechanism for the closing of the water cavity ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26482062 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Iqbal Anwar . . 2 Moraes Adolfo H. . 3 Valente 'Ana Paula' . . 4 Almeida Fabio C.L. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 63 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 417 _Page_last 423 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'reduced form of thioredoxin 1 from Sacharomyces cerevisiae' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'reduced form of thioredoxin 1 from Sacharomyces cerevisiae' $Yeast_Thioredoxin_1_redcuced 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_Yeast_Thioredoxin_1_redcuced _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Yeast_Thioredoxin_1_redcuced _Molecular_mass 11201.019 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; MVTQFKTASEFDSAIAQDKL VVVAFYATWCGPCKMIAPMI EKFSEQYPQADFYKLDVDEL GDVAQKNEVSAMPTLLLFKN GKEVAKVVGANPAAIKQAIA ANA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 VAL 3 3 THR 4 4 GLN 5 5 PHE 6 6 LYS 7 7 THR 8 8 ALA 9 9 SER 10 10 GLU 11 11 PHE 12 12 ASP 13 13 SER 14 14 ALA 15 15 ILE 16 16 ALA 17 17 GLN 18 18 ASP 19 19 LYS 20 20 LEU 21 21 VAL 22 22 VAL 23 23 VAL 24 24 ALA 25 25 PHE 26 26 TYR 27 27 ALA 28 28 THR 29 29 TRP 30 30 CYS 31 31 GLY 32 32 PRO 33 33 CYS 34 34 LYS 35 35 MET 36 36 ILE 37 37 ALA 38 38 PRO 39 39 MET 40 40 ILE 41 41 GLU 42 42 LYS 43 43 PHE 44 44 SER 45 45 GLU 46 46 GLN 47 47 TYR 48 48 PRO 49 49 GLN 50 50 ALA 51 51 ASP 52 52 PHE 53 53 TYR 54 54 LYS 55 55 LEU 56 56 ASP 57 57 VAL 58 58 ASP 59 59 GLU 60 60 LEU 61 61 GLY 62 62 ASP 63 63 VAL 64 64 ALA 65 65 GLN 66 66 LYS 67 67 ASN 68 68 GLU 69 69 VAL 70 70 SER 71 71 ALA 72 72 MET 73 73 PRO 74 74 THR 75 75 LEU 76 76 LEU 77 77 LEU 78 78 PHE 79 79 LYS 80 80 ASN 81 81 GLY 82 82 LYS 83 83 GLU 84 84 VAL 85 85 ALA 86 86 LYS 87 87 VAL 88 88 VAL 89 89 GLY 90 90 ALA 91 91 ASN 92 92 PRO 93 93 ALA 94 94 ALA 95 95 ILE 96 96 LYS 97 97 GLN 98 98 ALA 99 99 ILE 100 100 ALA 101 101 ALA 102 102 ASN 103 103 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Yeast_Thioredoxin_1_redcuced "baker's yeast" . 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 $Yeast_Thioredoxin_1_redcuced 'recombinant technology' . Escherichia coli BL21(DE3) PET17B stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_D24A_reduced _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Yeast_Thioredoxin_1_redcuced 850 uM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version aria2.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'NOESY HSCQ (15N), NOESY HSCQ (AROMATIC),' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'HNCO, CBCACONH, HCCH COSY, HHCH TOCSY, TRHBHACONH, NOESY HSCQ (aliphatic),' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $D24A_reduced save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $D24A_reduced save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $D24A_reduced save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $D24A_reduced save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $D24A_reduced save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $D24A_reduced save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $D24A_reduced save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $D24A_reduced save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $D24A_reduced save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $D24A_reduced save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $D24A_reduced save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $D24A_reduced 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' 0.02 . M pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $D24A_reduced stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'reduced form of thioredoxin 1 from Sacharomyces cerevisiae' _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 1 1 MET HA H 4.058 0.017 1 2 1 1 MET HB3 H 2.029 0.000 1 3 1 1 MET HG2 H 2.408 0.019 2 4 1 1 MET HG3 H 2.375 0.005 2 5 1 1 MET HE H 2.031 0.012 1 6 1 1 MET C C 171.265 0.000 1 7 1 1 MET CA C 54.785 0.037 1 8 1 1 MET CB C 32.938 0.000 1 9 1 1 MET CG C 30.645 0.027 1 10 1 1 MET CE C 17.172 0.110 1 11 2 2 VAL H H 8.590 0.032 1 12 2 2 VAL HA H 4.078 0.019 1 13 2 2 VAL HB H 1.795 0.017 1 14 2 2 VAL HG1 H 0.534 0.023 2 15 2 2 VAL HG2 H 0.631 0.011 2 16 2 2 VAL C C 175.261 0.000 1 17 2 2 VAL CA C 61.049 0.026 1 18 2 2 VAL CB C 32.667 0.205 1 19 2 2 VAL CG1 C 20.679 0.028 2 20 2 2 VAL CG2 C 20.707 0.031 2 21 2 2 VAL N N 125.020 0.009 1 22 3 3 THR H H 7.778 0.011 1 23 3 3 THR HA H 4.138 0.003 1 24 3 3 THR HB H 3.657 0.013 1 25 3 3 THR HG2 H 1.093 0.009 1 26 3 3 THR C C 173.129 0.000 1 27 3 3 THR CA C 62.804 0.084 1 28 3 3 THR CB C 69.547 0.068 1 29 3 3 THR N N 125.759 0.012 1 30 4 4 GLN H H 8.975 0.004 1 31 4 4 GLN HA H 4.739 0.041 1 32 4 4 GLN HB2 H 1.795 0.016 2 33 4 4 GLN HB3 H 2.006 0.020 2 34 4 4 GLN HE21 H 7.154 0.005 1 35 4 4 GLN HE22 H 6.552 0.005 1 36 4 4 GLN C C 176.754 0.000 1 37 4 4 GLN CA C 54.435 0.112 1 38 4 4 GLN CB C 29.530 0.063 1 39 4 4 GLN N N 127.746 0.024 1 40 4 4 GLN NE2 N 109.510 0.019 1 41 5 5 PHE H H 8.422 0.006 1 42 5 5 PHE HA H 4.817 0.010 1 43 5 5 PHE HB2 H 2.553 0.023 2 44 5 5 PHE HB3 H 3.036 0.011 2 45 5 5 PHE HD1 H 7.089 0.016 1 46 5 5 PHE HD2 H 7.089 0.016 1 47 5 5 PHE HE1 H 6.627 0.009 1 48 5 5 PHE HE2 H 6.627 0.009 1 49 5 5 PHE HZ H 5.751 0.004 1 50 5 5 PHE C C 176.102 0.000 1 51 5 5 PHE CA C 58.528 0.041 1 52 5 5 PHE CB C 40.520 0.021 1 53 5 5 PHE CD1 C 129.535 0.054 1 54 5 5 PHE CD2 C 129.535 0.054 1 55 5 5 PHE CE1 C 131.718 0.054 1 56 5 5 PHE CE2 C 131.718 0.054 1 57 5 5 PHE CZ C 129.014 0.013 1 58 5 5 PHE N N 126.242 0.025 1 59 6 6 LYS H H 9.822 0.007 1 60 6 6 LYS HA H 4.621 0.023 1 61 6 6 LYS HB2 H 1.929 0.010 1 62 6 6 LYS HB3 H 1.928 0.012 1 63 6 6 LYS HG2 H 1.976 0.015 1 64 6 6 LYS HG3 H 1.981 0.011 1 65 6 6 LYS C C 176.994 0.000 1 66 6 6 LYS CA C 56.015 0.045 1 67 6 6 LYS CB C 34.132 0.014 1 68 6 6 LYS CG C 24.645 0.059 1 69 6 6 LYS N N 119.482 0.024 1 70 7 7 THR H H 7.484 0.013 1 71 7 7 THR HA H 4.597 0.005 1 72 7 7 THR HB H 4.479 0.004 1 73 7 7 THR HG2 H 1.120 0.024 1 74 7 7 THR C C 173.921 0.000 1 75 7 7 THR CA C 59.155 0.050 1 76 7 7 THR CB C 72.660 0.037 1 77 7 7 THR CG2 C 21.725 0.000 1 78 7 7 THR N N 107.464 0.010 1 79 8 8 ALA H H 9.031 0.010 1 80 8 8 ALA HA H 3.709 0.010 1 81 8 8 ALA HB H 1.303 0.038 1 82 8 8 ALA C C 179.409 0.000 1 83 8 8 ALA CA C 55.002 0.029 1 84 8 8 ALA CB C 18.090 0.143 1 85 8 8 ALA N N 123.987 0.023 1 86 9 9 SER H H 8.161 0.017 1 87 9 9 SER HA H 4.127 0.011 1 88 9 9 SER HB2 H 3.815 0.006 1 89 9 9 SER HB3 H 3.813 0.006 1 90 9 9 SER C C 177.070 0.000 1 91 9 9 SER CA C 61.109 0.049 1 92 9 9 SER CB C 62.226 0.000 1 93 9 9 SER N N 112.387 0.045 1 94 10 10 GLU H H 7.522 0.013 1 95 10 10 GLU HA H 3.851 0.020 1 96 10 10 GLU HB2 H 2.277 0.011 1 97 10 10 GLU HB3 H 2.274 0.009 1 98 10 10 GLU HG2 H 2.243 0.014 2 99 10 10 GLU HG3 H 2.490 0.006 2 100 10 10 GLU C C 178.776 0.000 1 101 10 10 GLU CA C 58.683 0.111 1 102 10 10 GLU CB C 31.004 0.070 1 103 10 10 GLU CG C 36.446 0.157 1 104 10 10 GLU N N 121.941 0.058 1 105 11 11 PHE H H 6.624 0.018 1 106 11 11 PHE HA H 2.846 0.008 1 107 11 11 PHE HB2 H 2.913 0.010 1 108 11 11 PHE HB3 H 2.894 0.021 1 109 11 11 PHE HD1 H 6.731 0.014 1 110 11 11 PHE HD2 H 6.731 0.014 1 111 11 11 PHE HE1 H 6.975 0.020 1 112 11 11 PHE HE2 H 6.975 0.020 1 113 11 11 PHE C C 174.944 0.000 1 114 11 11 PHE CA C 60.707 0.025 1 115 11 11 PHE CB C 37.738 0.028 1 116 11 11 PHE CD1 C 132.233 0.038 1 117 11 11 PHE CD2 C 132.233 0.038 1 118 11 11 PHE CE1 C 130.854 0.273 1 119 11 11 PHE CE2 C 130.854 0.273 1 120 11 11 PHE N N 120.541 0.025 1 121 12 12 ASP H H 7.637 0.020 1 122 12 12 ASP HA H 3.831 0.012 1 123 12 12 ASP HB2 H 2.443 0.012 2 124 12 12 ASP HB3 H 2.478 0.029 2 125 12 12 ASP C C 178.767 0.000 1 126 12 12 ASP CA C 57.218 0.054 1 127 12 12 ASP CB C 40.299 0.031 1 128 12 12 ASP N N 117.847 0.034 1 129 13 13 SER H H 7.539 0.020 1 130 13 13 SER HA H 4.034 0.010 1 131 13 13 SER HB2 H 3.725 0.013 1 132 13 13 SER HB3 H 3.721 0.010 1 133 13 13 SER C C 176.341 0.000 1 134 13 13 SER CA C 60.857 0.036 1 135 13 13 SER CB C 63.144 0.175 1 136 13 13 SER N N 111.904 0.043 1 137 14 14 ALA H H 7.647 0.019 1 138 14 14 ALA HA H 4.027 0.011 1 139 14 14 ALA HB H 1.085 0.013 1 140 14 14 ALA C C 180.358 0.000 1 141 14 14 ALA CA C 54.840 0.020 1 142 14 14 ALA CB C 18.826 0.037 1 143 14 14 ALA N N 123.793 0.030 1 144 15 15 ILE H H 7.146 0.012 1 145 15 15 ILE HA H 3.720 0.005 1 146 15 15 ILE HB H 1.042 0.004 1 147 15 15 ILE HG12 H 0.606 0.025 2 148 15 15 ILE HG13 H 0.580 0.025 2 149 15 15 ILE HG2 H 0.057 0.002 1 150 15 15 ILE HD1 H -0.655 0.006 1 151 15 15 ILE C C 176.012 0.000 1 152 15 15 ILE CA C 63.495 0.073 1 153 15 15 ILE CB C 37.795 0.020 1 154 15 15 ILE CG1 C 25.146 0.043 1 155 15 15 ILE CG2 C 14.909 0.016 1 156 15 15 ILE CD1 C 17.017 0.016 1 157 15 15 ILE N N 106.782 0.008 1 158 16 16 ALA H H 6.627 0.011 1 159 16 16 ALA HA H 4.031 0.010 1 160 16 16 ALA HB H 1.285 0.012 1 161 16 16 ALA C C 177.072 0.000 1 162 16 16 ALA CA C 51.750 0.049 1 163 16 16 ALA CB C 18.370 0.056 1 164 16 16 ALA N N 122.248 0.009 1 165 17 17 GLN H H 7.136 0.014 1 166 17 17 GLN HA H 4.219 0.015 1 167 17 17 GLN HB2 H 2.052 0.018 2 168 17 17 GLN HB3 H 1.765 0.018 2 169 17 17 GLN HG2 H 2.748 0.034 1 170 17 17 GLN HG3 H 2.748 0.034 1 171 17 17 GLN HE21 H 7.074 0.011 1 172 17 17 GLN HE22 H 7.729 0.018 1 173 17 17 GLN CA C 55.898 0.020 1 174 17 17 GLN CB C 33.964 0.238 1 175 17 17 GLN CG C 34.440 0.021 1 176 17 17 GLN N N 115.254 0.012 1 177 17 17 GLN NE2 N 112.292 0.289 1 178 18 18 ASP H H 8.644 0.006 1 179 18 18 ASP HA H 4.532 0.007 1 180 18 18 ASP HB2 H 2.460 0.012 2 181 18 18 ASP HB3 H 2.649 0.031 2 182 18 18 ASP C C 175.348 0.000 1 183 18 18 ASP CA C 53.510 0.041 1 184 18 18 ASP CB C 39.050 0.122 1 185 18 18 ASP N N 122.840 0.031 1 186 19 19 LYS H H 7.939 0.009 1 187 19 19 LYS HA H 4.383 0.009 1 188 19 19 LYS HB2 H 1.751 0.011 1 189 19 19 LYS HB3 H 1.755 0.012 1 190 19 19 LYS HG2 H 1.204 0.008 1 191 19 19 LYS HG3 H 1.202 0.007 1 192 19 19 LYS HD2 H 1.319 0.000 2 193 19 19 LYS HD3 H 1.301 0.009 1 194 19 19 LYS C C 173.289 0.000 1 195 19 19 LYS CA C 54.721 0.068 1 196 19 19 LYS CB C 34.216 0.014 1 197 19 19 LYS CG C 22.886 0.046 1 198 19 19 LYS CD C 29.655 0.071 1 199 19 19 LYS N N 118.503 0.005 1 200 20 20 LEU H H 8.625 0.015 1 201 20 20 LEU HA H 4.709 0.013 1 202 20 20 LEU HB2 H 1.803 0.009 2 203 20 20 LEU HB3 H 1.278 0.017 2 204 20 20 LEU HD1 H 0.742 0.017 1 205 20 20 LEU HD2 H 0.726 0.013 1 206 20 20 LEU C C 174.429 0.000 1 207 20 20 LEU CA C 55.787 0.000 1 208 20 20 LEU CB C 41.561 0.041 1 209 20 20 LEU CD2 C 23.622 0.091 1 210 20 20 LEU N N 120.813 0.040 1 211 21 21 VAL H H 9.251 0.022 1 212 21 21 VAL HA H 4.265 0.005 1 213 21 21 VAL HB H 1.873 0.004 1 214 21 21 VAL HG1 H 0.808 0.021 1 215 21 21 VAL HG2 H 0.832 0.018 1 216 21 21 VAL C C 174.618 0.000 1 217 21 21 VAL CA C 61.583 0.100 1 218 21 21 VAL CB C 34.577 0.046 1 219 21 21 VAL CG2 C 20.939 0.224 1 220 21 21 VAL N N 128.813 0.020 1 221 22 22 VAL H H 8.969 0.015 1 222 22 22 VAL HA H 4.263 0.004 1 223 22 22 VAL HB H 1.908 0.010 1 224 22 22 VAL HG1 H 0.892 0.009 1 225 22 22 VAL HG2 H 0.876 0.023 1 226 22 22 VAL C C 174.802 0.000 1 227 22 22 VAL CA C 61.642 0.057 1 228 22 22 VAL CB C 32.824 0.073 1 229 22 22 VAL CG2 C 20.850 0.028 1 230 22 22 VAL N N 130.243 0.092 1 231 23 23 VAL H H 9.555 0.012 1 232 23 23 VAL HA H 4.652 0.014 1 233 23 23 VAL HB H 2.427 0.010 1 234 23 23 VAL HG1 H 1.056 0.021 1 235 23 23 VAL HG2 H 1.050 0.019 1 236 23 23 VAL C C 174.086 0.000 1 237 23 23 VAL CA C 61.783 0.000 1 238 23 23 VAL CB C 34.424 0.040 1 239 23 23 VAL CG2 C 20.985 0.028 1 240 23 23 VAL N N 125.526 0.032 1 241 24 24 ALA H H 9.004 0.016 1 242 24 24 ALA HA H 5.003 0.011 1 243 24 24 ALA HB H 1.232 0.024 1 244 24 24 ALA C C 175.093 0.000 1 245 24 24 ALA CA C 51.109 0.031 1 246 24 24 ALA CB C 19.543 0.013 1 247 24 24 ALA N N 130.468 0.058 1 248 25 25 PHE H H 9.455 0.010 1 249 25 25 PHE HA H 5.019 0.005 1 250 25 25 PHE HB2 H 2.492 0.018 2 251 25 25 PHE HB3 H 3.359 0.014 2 252 25 25 PHE C C 174.794 0.000 1 253 25 25 PHE CA C 57.620 0.028 1 254 25 25 PHE CB C 39.765 0.043 1 255 25 25 PHE N N 124.289 0.023 1 256 26 26 TYR H H 8.908 0.019 1 257 26 26 TYR HA H 5.351 0.007 1 258 26 26 TYR HB2 H 2.735 0.014 1 259 26 26 TYR HB3 H 2.730 0.010 1 260 26 26 TYR HD1 H 6.780 0.011 1 261 26 26 TYR HD2 H 6.780 0.011 1 262 26 26 TYR HE1 H 6.400 0.009 1 263 26 26 TYR HE2 H 6.400 0.009 1 264 26 26 TYR C C 171.352 0.000 1 265 26 26 TYR CA C 54.831 0.015 1 266 26 26 TYR CB C 42.934 0.042 1 267 26 26 TYR CD1 C 132.596 0.092 1 268 26 26 TYR CD2 C 132.596 0.092 1 269 26 26 TYR CE1 C 117.574 0.021 1 270 26 26 TYR CE2 C 117.574 0.021 1 271 26 26 TYR N N 120.967 0.011 1 272 27 27 ALA H H 6.962 0.010 1 273 27 27 ALA HA H 4.559 0.010 1 274 27 27 ALA HB H 0.136 0.018 1 275 27 27 ALA C C 179.092 0.000 1 276 27 27 ALA CA C 50.154 0.029 1 277 27 27 ALA CB C 21.950 0.095 1 278 27 27 ALA N N 119.133 0.075 1 279 28 28 THR H H 10.053 0.008 1 280 28 28 THR HA H 3.867 0.020 1 281 28 28 THR HB H 4.235 0.006 1 282 28 28 THR HG2 H 1.371 0.005 1 283 28 28 THR C C 174.957 0.000 1 284 28 28 THR CA C 64.820 0.069 1 285 28 28 THR CB C 69.197 0.016 1 286 28 28 THR CG2 C 22.173 0.047 1 287 28 28 THR N N 116.784 0.020 1 288 29 29 TRP H H 6.495 0.007 1 289 29 29 TRP HA H 4.522 0.019 1 290 29 29 TRP HB2 H 3.109 0.014 2 291 29 29 TRP HB3 H 3.622 0.020 2 292 29 29 TRP HD1 H 7.316 0.014 1 293 29 29 TRP HE3 H 7.100 0.014 1 294 29 29 TRP HZ2 H 7.359 0.010 1 295 29 29 TRP HZ3 H 7.315 0.008 1 296 29 29 TRP HH2 H 7.073 0.008 1 297 29 29 TRP C C 175.478 0.000 1 298 29 29 TRP CA C 53.505 0.032 1 299 29 29 TRP CB C 29.344 0.018 1 300 29 29 TRP CD1 C 128.873 0.102 1 301 29 29 TRP CE3 C 121.565 0.000 1 302 29 29 TRP CZ2 C 115.034 0.093 1 303 29 29 TRP CZ3 C 121.252 0.000 1 304 29 29 TRP CH2 C 124.778 0.000 1 305 29 29 TRP N N 114.763 0.016 1 306 30 30 CYS H H 6.484 0.011 1 307 30 30 CYS HA H 4.491 0.002 1 308 30 30 CYS HB2 H 1.683 0.027 2 309 30 30 CYS HB3 H 2.362 0.013 2 310 30 30 CYS CA C 58.502 0.031 1 311 30 30 CYS CB C 27.648 0.129 1 312 30 30 CYS N N 122.729 0.017 1 313 33 33 CYS HA H 3.960 0.024 1 314 33 33 CYS HB2 H 2.743 0.018 1 315 33 33 CYS HB3 H 2.753 0.014 1 316 33 33 CYS C C 176.605 0.000 1 317 33 33 CYS CA C 63.563 0.048 1 318 33 33 CYS CB C 28.227 0.057 1 319 34 34 LYS H H 7.828 0.032 1 320 34 34 LYS HA H 3.922 0.013 1 321 34 34 LYS HB2 H 1.885 0.024 1 322 34 34 LYS HB3 H 1.888 0.023 1 323 34 34 LYS C C 178.623 0.000 1 324 34 34 LYS CA C 59.122 0.071 1 325 34 34 LYS CB C 32.187 0.078 1 326 34 34 LYS N N 120.638 0.325 1 327 35 35 MET H H 7.612 0.020 1 328 35 35 MET HA H 4.230 0.015 1 329 35 35 MET HB2 H 1.933 0.012 1 330 35 35 MET HB3 H 1.917 0.015 1 331 35 35 MET HG3 H 2.625 0.005 1 332 35 35 MET HE H 1.951 0.024 1 333 35 35 MET C C 177.927 0.000 1 334 35 35 MET CA C 56.931 0.099 1 335 35 35 MET CB C 32.038 0.055 1 336 35 35 MET CG C 31.905 0.047 1 337 35 35 MET CE C 17.093 0.082 1 338 35 35 MET N N 115.754 0.034 1 339 36 36 ILE H H 7.399 0.006 1 340 36 36 ILE HA H 4.252 0.016 1 341 36 36 ILE HB H 1.830 0.010 1 342 36 36 ILE HG12 H 1.368 0.032 1 343 36 36 ILE HG13 H 1.376 0.038 1 344 36 36 ILE HD1 H 0.829 0.026 1 345 36 36 ILE C C 176.681 0.000 1 346 36 36 ILE CA C 60.143 0.032 1 347 36 36 ILE CB C 38.885 0.088 1 348 36 36 ILE CG1 C 28.600 0.044 1 349 36 36 ILE CD1 C 13.950 0.021 1 350 36 36 ILE N N 114.905 0.011 1 351 37 37 ALA H H 7.587 0.006 1 352 37 37 ALA HA H 4.079 0.017 1 353 37 37 ALA HB H 1.279 0.012 1 354 37 37 ALA CA C 57.071 0.028 1 355 37 37 ALA CB C 15.458 0.030 1 356 37 37 ALA N N 125.154 0.062 1 357 38 38 PRO HA H 4.239 0.006 1 358 38 38 PRO HB2 H 2.201 0.015 1 359 38 38 PRO HB3 H 2.205 0.015 1 360 38 38 PRO HD2 H 4.006 0.003 1 361 38 38 PRO HD3 H 4.006 0.003 1 362 38 38 PRO C C 179.456 0.000 1 363 38 38 PRO CA C 65.187 0.059 1 364 38 38 PRO CB C 30.763 0.024 1 365 38 38 PRO CD C 50.756 0.014 1 366 39 39 MET H H 7.051 0.014 1 367 39 39 MET HA H 3.854 0.020 1 368 39 39 MET HB2 H 2.395 0.014 1 369 39 39 MET HB3 H 2.396 0.013 1 370 39 39 MET HE H 1.805 0.010 1 371 39 39 MET C C 177.388 0.000 1 372 39 39 MET CA C 57.916 0.008 1 373 39 39 MET CB C 32.238 0.210 1 374 39 39 MET CE C 18.633 0.028 1 375 39 39 MET N N 117.231 0.018 1 376 40 40 ILE H H 7.825 0.009 1 377 40 40 ILE HA H 3.675 0.028 1 378 40 40 ILE HB H 2.085 0.013 1 379 40 40 ILE HD1 H 0.947 0.036 1 380 40 40 ILE C C 177.699 0.000 1 381 40 40 ILE CA C 63.669 0.056 1 382 40 40 ILE CB C 35.771 0.048 1 383 40 40 ILE CD1 C 18.109 0.178 1 384 40 40 ILE N N 117.419 0.043 1 385 41 41 GLU H H 7.475 0.011 1 386 41 41 GLU HA H 3.586 0.016 1 387 41 41 GLU HB2 H 1.901 0.015 1 388 41 41 GLU HB3 H 1.905 0.016 1 389 41 41 GLU HG2 H 2.091 0.011 1 390 41 41 GLU HG3 H 2.090 0.012 1 391 41 41 GLU C C 180.065 0.000 1 392 41 41 GLU CA C 59.407 0.019 1 393 41 41 GLU CB C 28.474 0.131 1 394 41 41 GLU CG C 36.099 0.197 1 395 41 41 GLU N N 119.014 0.021 1 396 42 42 LYS H H 7.402 0.024 1 397 42 42 LYS HA H 3.917 0.009 1 398 42 42 LYS HB2 H 1.672 0.030 1 399 42 42 LYS HB3 H 1.695 0.023 1 400 42 42 LYS C C 179.895 0.000 1 401 42 42 LYS CA C 59.034 0.067 1 402 42 42 LYS CB C 30.845 0.119 1 403 42 42 LYS N N 120.988 0.042 1 404 43 43 PHE H H 8.270 0.006 1 405 43 43 PHE HA H 3.164 0.037 1 406 43 43 PHE HB2 H 3.002 0.017 2 407 43 43 PHE HB3 H 3.163 0.020 2 408 43 43 PHE HD1 H 7.151 0.023 1 409 43 43 PHE HD2 H 7.151 0.023 1 410 43 43 PHE C C 177.806 0.000 1 411 43 43 PHE CA C 60.022 0.033 1 412 43 43 PHE CB C 37.420 0.035 1 413 43 43 PHE CD1 C 130.863 0.132 1 414 43 43 PHE CD2 C 130.863 0.132 1 415 43 43 PHE N N 118.946 0.042 1 416 44 44 SER H H 7.763 0.009 1 417 44 44 SER HA H 2.873 0.025 1 418 44 44 SER HB2 H 2.816 0.013 2 419 44 44 SER HB3 H 3.196 0.028 2 420 44 44 SER C C 175.522 0.000 1 421 44 44 SER CA C 60.173 0.000 1 422 44 44 SER CB C 61.911 0.119 1 423 44 44 SER N N 116.035 0.021 1 424 45 45 GLU H H 6.888 0.009 1 425 45 45 GLU HA H 4.059 0.015 1 426 45 45 GLU HB2 H 1.991 0.044 1 427 45 45 GLU HB3 H 2.025 0.016 1 428 45 45 GLU HG2 H 2.025 0.005 1 429 45 45 GLU HG3 H 2.028 0.000 1 430 45 45 GLU C C 177.798 0.000 1 431 45 45 GLU CA C 57.303 0.068 1 432 45 45 GLU CB C 29.637 0.108 1 433 45 45 GLU CG C 32.868 0.004 1 434 45 45 GLU N N 120.563 0.026 1 435 46 46 GLN H H 7.451 0.012 1 436 46 46 GLN HA H 3.927 0.009 1 437 46 46 GLN HB2 H 2.026 0.011 1 438 46 46 GLN HB3 H 2.026 0.012 1 439 46 46 GLN HG2 H 2.026 0.010 2 440 46 46 GLN HG3 H 2.311 0.015 2 441 46 46 GLN C C 175.422 0.000 1 442 46 46 GLN CA C 57.033 0.025 1 443 46 46 GLN CB C 29.690 0.060 1 444 46 46 GLN CG C 33.867 0.151 1 445 46 46 GLN N N 118.400 0.048 1 446 47 47 TYR H H 7.433 0.012 1 447 47 47 TYR HA H 4.983 0.018 1 448 47 47 TYR HB2 H 2.925 0.017 1 449 47 47 TYR HB3 H 2.927 0.019 1 450 47 47 TYR HD1 H 7.201 0.016 1 451 47 47 TYR HD2 H 7.201 0.016 1 452 47 47 TYR HE1 H 6.580 0.003 1 453 47 47 TYR HE2 H 6.580 0.003 1 454 47 47 TYR CA C 56.084 0.059 1 455 47 47 TYR CB C 38.074 0.174 1 456 47 47 TYR CD1 C 133.758 0.049 1 457 47 47 TYR CD2 C 133.758 0.049 1 458 47 47 TYR CE1 C 117.165 0.041 1 459 47 47 TYR CE2 C 117.165 0.041 1 460 47 47 TYR N N 115.979 0.014 1 461 48 48 PRO HA H 4.711 0.013 1 462 48 48 PRO HB2 H 2.262 0.009 2 463 48 48 PRO HB3 H 2.037 0.007 2 464 48 48 PRO HD2 H 3.524 0.004 1 465 48 48 PRO HD3 H 3.524 0.004 1 466 48 48 PRO C C 177.453 0.000 1 467 48 48 PRO CA C 64.294 0.000 1 468 48 48 PRO CB C 31.870 0.097 1 469 48 48 PRO CD C 49.962 0.031 1 470 49 49 GLN H H 9.617 0.004 1 471 49 49 GLN HA H 4.360 0.019 1 472 49 49 GLN HB2 H 2.118 0.028 2 473 49 49 GLN HB3 H 2.211 0.028 2 474 49 49 GLN HG2 H 2.623 0.011 1 475 49 49 GLN HG3 H 2.623 0.010 1 476 49 49 GLN HE21 H 7.722 0.006 1 477 49 49 GLN HE22 H 7.359 0.009 1 478 49 49 GLN C C 174.990 0.000 1 479 49 49 GLN CA C 56.460 0.098 1 480 49 49 GLN CB C 27.779 0.097 1 481 49 49 GLN CG C 33.297 0.020 1 482 49 49 GLN N N 119.035 0.011 1 483 49 49 GLN NE2 N 111.733 0.293 1 484 50 50 ALA H H 8.170 0.006 1 485 50 50 ALA HA H 5.047 0.022 1 486 50 50 ALA HB H 1.195 0.014 1 487 50 50 ALA C C 175.173 0.000 1 488 50 50 ALA CA C 50.049 0.037 1 489 50 50 ALA CB C 22.166 0.083 1 490 50 50 ALA N N 127.008 0.008 1 491 51 51 ASP H H 8.411 0.012 1 492 51 51 ASP HA H 5.105 0.006 1 493 51 51 ASP HB2 H 2.528 0.017 2 494 51 51 ASP HB3 H 2.644 0.022 2 495 51 51 ASP C C 174.707 0.000 1 496 51 51 ASP CA C 53.004 0.053 1 497 51 51 ASP CB C 44.273 0.027 1 498 51 51 ASP N N 120.039 0.015 1 499 52 52 PHE H H 8.943 0.020 1 500 52 52 PHE HA H 5.179 0.008 1 501 52 52 PHE HB2 H 2.503 0.011 2 502 52 52 PHE HB3 H 3.268 0.006 2 503 52 52 PHE HE1 H 6.768 0.000 1 504 52 52 PHE HE2 H 6.768 0.000 1 505 52 52 PHE C C 174.633 0.000 1 506 52 52 PHE CA C 56.712 0.057 1 507 52 52 PHE CB C 41.874 0.068 1 508 52 52 PHE CE1 C 132.152 0.000 1 509 52 52 PHE CE2 C 132.152 0.000 1 510 52 52 PHE N N 120.670 0.193 1 511 53 53 TYR H H 9.336 0.010 1 512 53 53 TYR HA H 5.477 0.011 1 513 53 53 TYR HB2 H 2.135 0.031 2 514 53 53 TYR HB3 H 2.049 0.017 2 515 53 53 TYR HD1 H 6.263 0.006 1 516 53 53 TYR HD2 H 6.263 0.006 1 517 53 53 TYR HE1 H 6.489 0.004 1 518 53 53 TYR HE2 H 6.489 0.004 1 519 53 53 TYR C C 174.507 0.000 1 520 53 53 TYR CA C 55.713 0.012 1 521 53 53 TYR CB C 45.842 0.028 1 522 53 53 TYR CD1 C 133.800 0.037 1 523 53 53 TYR CD2 C 133.800 0.037 1 524 53 53 TYR CE1 C 117.755 0.022 1 525 53 53 TYR CE2 C 117.755 0.022 1 526 53 53 TYR N N 120.949 0.025 1 527 54 54 LYS H H 8.451 0.012 1 528 54 54 LYS HA H 5.499 0.010 1 529 54 54 LYS HB2 H 1.616 0.130 1 530 54 54 LYS HB3 H 1.448 0.003 1 531 54 54 LYS C C 173.200 0.000 1 532 54 54 LYS CA C 53.495 0.072 1 533 54 54 LYS CB C 35.956 0.078 1 534 54 54 LYS N N 115.771 0.007 1 535 55 55 LEU H H 8.783 0.011 1 536 55 55 LEU HA H 4.471 0.016 1 537 55 55 LEU HB2 H 1.196 0.024 2 538 55 55 LEU HB3 H 1.188 0.025 2 539 55 55 LEU HG H 1.409 0.009 1 540 55 55 LEU HD1 H 0.525 0.016 1 541 55 55 LEU HD2 H 0.512 0.012 1 542 55 55 LEU C C 172.053 0.000 1 543 55 55 LEU CA C 55.386 0.022 1 544 55 55 LEU CB C 45.813 0.027 1 545 55 55 LEU CG C 26.876 0.228 1 546 55 55 LEU CD2 C 24.678 0.037 1 547 55 55 LEU N N 123.037 0.012 1 548 56 56 ASP H H 8.580 0.029 1 549 56 56 ASP HA H 4.157 0.009 1 550 56 56 ASP HB2 H 2.187 0.030 2 551 56 56 ASP HB3 H 2.734 0.014 2 552 56 56 ASP C C 178.219 0.000 1 553 56 56 ASP CA C 52.242 0.020 1 554 56 56 ASP CB C 40.748 0.064 1 555 56 56 ASP N N 126.250 0.013 1 556 57 57 VAL H H 8.767 0.011 1 557 57 57 VAL HA H 3.416 0.021 1 558 57 57 VAL HG1 H 0.938 0.022 1 559 57 57 VAL C C 175.672 0.000 1 560 57 57 VAL CA C 64.696 0.112 1 561 57 57 VAL CB C 31.003 0.000 1 562 57 57 VAL CG1 C 19.522 0.000 1 563 57 57 VAL N N 123.015 0.007 1 564 58 58 ASP H H 8.653 0.003 1 565 58 58 ASP HA H 4.695 0.018 1 566 58 58 ASP HB2 H 2.738 0.020 1 567 58 58 ASP HB3 H 2.742 0.016 1 568 58 58 ASP C C 177.541 0.000 1 569 58 58 ASP CA C 56.159 0.081 1 570 58 58 ASP CB C 40.470 0.014 1 571 58 58 ASP N N 118.536 0.012 1 572 59 59 GLU H H 7.596 0.014 1 573 59 59 GLU HA H 4.353 0.022 1 574 59 59 GLU HB2 H 2.067 0.016 1 575 59 59 GLU HB3 H 2.100 0.024 1 576 59 59 GLU C C 177.106 0.000 1 577 59 59 GLU CA C 57.369 0.008 1 578 59 59 GLU CB C 31.700 0.106 1 579 59 59 GLU N N 119.610 0.235 1 580 60 60 LEU H H 7.689 0.017 1 581 60 60 LEU HA H 4.912 0.009 1 582 60 60 LEU HB2 H 1.321 0.023 2 583 60 60 LEU HB3 H 1.426 0.018 2 584 60 60 LEU C C 177.050 0.000 1 585 60 60 LEU CA C 52.364 0.152 1 586 60 60 LEU CB C 41.622 0.056 1 587 60 60 LEU N N 121.513 0.010 1 588 61 61 GLY H H 8.218 0.006 1 589 61 61 GLY HA2 H 3.742 0.011 2 590 61 61 GLY HA3 H 3.928 0.009 2 591 61 61 GLY C C 176.313 0.000 1 592 61 61 GLY CA C 48.223 0.067 1 593 61 61 GLY N N 111.170 0.040 1 594 62 62 ASP H H 9.141 0.003 1 595 62 62 ASP HA H 4.318 0.022 1 596 62 62 ASP HB2 H 2.564 0.030 2 597 62 62 ASP HB3 H 2.472 0.006 2 598 62 62 ASP C C 178.935 0.000 1 599 62 62 ASP CA C 56.679 0.095 1 600 62 62 ASP CB C 39.263 0.105 1 601 62 62 ASP N N 119.711 0.012 1 602 63 63 VAL H H 7.275 0.020 1 603 63 63 VAL HA H 3.323 0.018 1 604 63 63 VAL HB H 1.871 0.017 1 605 63 63 VAL HG1 H 0.621 0.027 2 606 63 63 VAL HG2 H 0.124 0.010 2 607 63 63 VAL C C 179.266 0.000 1 608 63 63 VAL CA C 65.394 0.145 1 609 63 63 VAL CB C 31.292 0.215 1 610 63 63 VAL CG1 C 21.364 0.035 2 611 63 63 VAL CG2 C 19.855 0.000 2 612 63 63 VAL N N 120.511 0.004 1 613 64 64 ALA H H 7.264 0.011 1 614 64 64 ALA HA H 3.790 0.010 1 615 64 64 ALA HB H 1.427 0.012 1 616 64 64 ALA C C 178.540 0.000 1 617 64 64 ALA CA C 55.885 0.023 1 618 64 64 ALA CB C 17.817 0.090 1 619 64 64 ALA N N 122.711 0.018 1 620 65 65 GLN H H 8.344 0.011 1 621 65 65 GLN HA H 4.057 0.008 1 622 65 65 GLN HB2 H 2.121 0.029 1 623 65 65 GLN HB3 H 2.106 0.022 1 624 65 65 GLN HG2 H 2.403 0.020 1 625 65 65 GLN HG3 H 2.405 0.019 1 626 65 65 GLN C C 180.544 0.000 1 627 65 65 GLN CA C 59.009 0.124 1 628 65 65 GLN CB C 28.301 0.008 1 629 65 65 GLN CG C 32.086 0.149 1 630 65 65 GLN N N 117.988 0.014 1 631 66 66 LYS H H 7.971 0.009 1 632 66 66 LYS HA H 4.054 0.004 1 633 66 66 LYS HB2 H 1.783 0.021 1 634 66 66 LYS HB3 H 1.793 0.020 1 635 66 66 LYS HG2 H 1.438 0.012 1 636 66 66 LYS HG3 H 1.431 0.014 1 637 66 66 LYS C C 176.954 0.000 1 638 66 66 LYS CA C 58.817 0.031 1 639 66 66 LYS CB C 32.179 0.126 1 640 66 66 LYS CG C 25.101 0.019 1 641 66 66 LYS N N 120.050 0.094 1 642 67 67 ASN H H 7.064 0.012 1 643 67 67 ASN HA H 4.776 0.015 1 644 67 67 ASN HB2 H 2.752 0.013 2 645 67 67 ASN HB3 H 2.077 0.009 2 646 67 67 ASN HD21 H 6.031 0.011 1 647 67 67 ASN HD22 H 7.557 0.006 1 648 67 67 ASN C C 171.614 0.000 1 649 67 67 ASN CA C 54.080 0.031 1 650 67 67 ASN CB C 40.109 0.034 1 651 67 67 ASN N N 114.553 0.018 1 652 67 67 ASN ND2 N 113.715 0.013 1 653 68 68 GLU H H 7.755 0.015 1 654 68 68 GLU HA H 3.741 0.009 1 655 68 68 GLU HB2 H 1.939 0.021 2 656 68 68 GLU HB3 H 2.066 0.008 2 657 68 68 GLU C C 175.660 0.000 1 658 68 68 GLU CA C 57.006 0.023 1 659 68 68 GLU CB C 26.972 0.078 1 660 68 68 GLU N N 114.491 0.026 1 661 69 69 VAL H H 7.787 0.023 1 662 69 69 VAL HA H 3.904 0.013 1 663 69 69 VAL HB H 1.430 0.012 1 664 69 69 VAL HG1 H -0.210 0.024 2 665 69 69 VAL HG2 H 0.522 0.008 2 666 69 69 VAL C C 175.415 0.000 1 667 69 69 VAL CA C 62.870 0.008 1 668 69 69 VAL CB C 30.914 0.012 1 669 69 69 VAL CG1 C 20.492 0.102 2 670 69 69 VAL CG2 C 20.657 0.030 2 671 69 69 VAL N N 120.375 0.257 1 672 70 70 SER H H 8.565 0.011 1 673 70 70 SER HA H 4.488 0.003 1 674 70 70 SER HB2 H 3.582 0.026 1 675 70 70 SER HB3 H 3.567 0.003 1 676 70 70 SER C C 172.616 0.000 1 677 70 70 SER CA C 57.728 0.077 1 678 70 70 SER CB C 64.713 0.015 1 679 70 70 SER N N 121.558 0.015 1 680 71 71 ALA H H 7.861 0.010 1 681 71 71 ALA HA H 4.579 0.020 1 682 71 71 ALA HB H 1.202 0.010 1 683 71 71 ALA C C 175.531 0.000 1 684 71 71 ALA CA C 51.492 0.006 1 685 71 71 ALA CB C 21.362 0.021 1 686 71 71 ALA N N 125.848 0.010 1 687 72 72 MET H H 8.553 0.007 1 688 72 72 MET HA H 4.879 0.004 1 689 72 72 MET HB2 H 2.053 0.011 1 690 72 72 MET HB3 H 2.046 0.014 1 691 72 72 MET HE H 2.080 0.020 1 692 72 72 MET CA C 51.907 0.050 1 693 72 72 MET CB C 35.595 0.005 1 694 72 72 MET CE C 16.695 0.000 1 695 72 72 MET N N 118.991 0.017 1 696 73 73 PRO HA H 5.006 0.012 1 697 73 73 PRO HB2 H 2.144 0.017 1 698 73 73 PRO HB3 H 2.032 0.033 1 699 73 73 PRO HG2 H 2.056 0.016 1 700 73 73 PRO HG3 H 2.057 0.015 1 701 73 73 PRO C C 176.015 0.000 1 702 73 73 PRO CA C 63.029 0.125 1 703 73 73 PRO CB C 34.365 0.195 1 704 73 73 PRO CG C 31.719 0.077 1 705 74 74 THR H H 7.772 0.018 1 706 74 74 THR HA H 5.013 0.018 1 707 74 74 THR HB H 3.785 0.011 1 708 74 74 THR HG2 H 0.969 0.014 1 709 74 74 THR C C 171.538 0.000 1 710 74 74 THR CA C 63.556 0.023 1 711 74 74 THR CB C 73.238 0.024 1 712 74 74 THR CG2 C 22.122 0.227 1 713 74 74 THR N N 114.577 0.074 1 714 75 75 LEU H H 9.517 0.009 1 715 75 75 LEU HA H 5.486 0.016 1 716 75 75 LEU HB2 H 1.567 0.028 2 717 75 75 LEU HB3 H 1.552 0.027 2 718 75 75 LEU HG H 1.607 0.019 1 719 75 75 LEU HD1 H 0.816 0.023 1 720 75 75 LEU HD2 H 0.808 0.018 1 721 75 75 LEU C C 174.827 0.000 1 722 75 75 LEU CA C 53.322 0.061 1 723 75 75 LEU CB C 44.149 0.027 1 724 75 75 LEU CG C 28.832 0.108 1 725 75 75 LEU CD2 C 25.769 0.032 1 726 75 75 LEU N N 131.086 0.056 1 727 76 76 LEU H H 9.214 0.013 1 728 76 76 LEU HA H 4.903 0.009 1 729 76 76 LEU HB2 H 1.263 0.016 2 730 76 76 LEU HB3 H 1.906 0.019 2 731 76 76 LEU HD1 H 0.878 0.017 1 732 76 76 LEU HD2 H 0.857 0.017 1 733 76 76 LEU C C 174.229 0.000 1 734 76 76 LEU CA C 53.487 0.047 1 735 76 76 LEU CB C 46.070 0.045 1 736 76 76 LEU CD1 C 26.360 0.038 1 737 76 76 LEU N N 123.573 0.028 1 738 77 77 LEU H H 8.189 0.012 1 739 77 77 LEU HA H 5.248 0.006 1 740 77 77 LEU HB2 H 1.281 0.022 2 741 77 77 LEU HB3 H 1.284 0.026 2 742 77 77 LEU HG H 1.538 0.025 1 743 77 77 LEU HD1 H 0.574 0.027 1 744 77 77 LEU HD2 H 0.534 0.018 1 745 77 77 LEU C C 174.961 0.000 1 746 77 77 LEU CA C 54.729 0.092 1 747 77 77 LEU CB C 42.691 0.029 1 748 77 77 LEU CG C 30.582 0.058 1 749 77 77 LEU CD2 C 27.863 0.111 1 750 77 77 LEU N N 123.032 0.017 1 751 78 78 PHE H H 9.748 0.005 1 752 78 78 PHE HA H 5.397 0.018 1 753 78 78 PHE HB2 H 2.793 0.017 1 754 78 78 PHE HB3 H 2.767 0.024 1 755 78 78 PHE HD1 H 6.784 0.017 1 756 78 78 PHE HD2 H 6.784 0.017 1 757 78 78 PHE C C 174.427 0.000 1 758 78 78 PHE CA C 56.381 0.027 1 759 78 78 PHE CB C 44.318 0.046 1 760 78 78 PHE CD1 C 131.998 0.000 1 761 78 78 PHE CD2 C 131.998 0.000 1 762 78 78 PHE N N 121.929 0.047 1 763 79 79 LYS H H 8.741 0.014 1 764 79 79 LYS HA H 4.813 0.024 1 765 79 79 LYS HB2 H 1.619 0.027 1 766 79 79 LYS HB3 H 1.595 0.025 1 767 79 79 LYS C C 177.709 0.000 1 768 79 79 LYS CA C 57.422 0.059 1 769 79 79 LYS CB C 36.270 0.255 1 770 79 79 LYS N N 117.221 0.016 1 771 80 80 ASN H H 8.890 0.009 1 772 80 80 ASN HA H 4.305 0.009 1 773 80 80 ASN HB2 H 2.622 0.007 2 774 80 80 ASN HB3 H 3.066 0.015 2 775 80 80 ASN HD21 H 7.364 0.006 1 776 80 80 ASN HD22 H 6.891 0.003 1 777 80 80 ASN C C 175.395 0.000 1 778 80 80 ASN CA C 54.469 0.034 1 779 80 80 ASN CB C 37.671 0.129 1 780 80 80 ASN N N 125.563 0.020 1 781 80 80 ASN ND2 N 111.263 0.012 1 782 81 81 GLY H H 8.640 0.007 1 783 81 81 GLY HA2 H 3.361 0.011 2 784 81 81 GLY HA3 H 4.080 0.026 2 785 81 81 GLY C C 173.223 0.000 1 786 81 81 GLY CA C 45.645 0.040 1 787 81 81 GLY N N 102.976 0.027 1 788 82 82 LYS H H 7.583 0.012 1 789 82 82 LYS HA H 4.723 0.024 1 790 82 82 LYS HB2 H 1.718 0.011 2 791 82 82 LYS HB3 H 1.789 0.017 2 792 82 82 LYS HG2 H 1.369 0.015 1 793 82 82 LYS HG3 H 1.356 0.016 1 794 82 82 LYS C C 174.897 0.000 1 795 82 82 LYS CA C 54.355 0.203 1 796 82 82 LYS CB C 35.327 0.110 1 797 82 82 LYS CG C 24.483 0.075 1 798 82 82 LYS N N 119.280 0.022 1 799 83 83 GLU H H 8.818 0.012 1 800 83 83 GLU HA H 3.859 0.017 1 801 83 83 GLU HB2 H 1.718 0.024 2 802 83 83 GLU HB3 H 1.870 0.004 2 803 83 83 GLU HG2 H 1.651 0.035 2 804 83 83 GLU HG3 H 1.598 0.040 2 805 83 83 GLU C C 177.249 0.000 1 806 83 83 GLU CA C 56.959 0.192 1 807 83 83 GLU CB C 30.512 0.146 1 808 83 83 GLU CG C 36.480 0.135 1 809 83 83 GLU N N 125.460 0.018 1 810 84 84 VAL H H 9.281 0.020 1 811 84 84 VAL HA H 4.422 0.019 1 812 84 84 VAL HB H 2.098 0.018 1 813 84 84 VAL HG1 H 0.890 0.022 2 814 84 84 VAL HG2 H 0.434 0.014 2 815 84 84 VAL C C 175.625 0.000 1 816 84 84 VAL CA C 61.083 0.064 1 817 84 84 VAL CB C 33.091 0.092 1 818 84 84 VAL CG1 C 18.382 0.046 2 819 84 84 VAL CG2 C 18.576 0.074 2 820 84 84 VAL N N 121.989 0.014 1 821 85 85 ALA H H 7.564 0.010 1 822 85 85 ALA HA H 4.399 0.017 1 823 85 85 ALA HB H 1.264 0.012 1 824 85 85 ALA C C 173.805 0.000 1 825 85 85 ALA CA C 52.656 0.012 1 826 85 85 ALA CB C 21.987 0.017 1 827 85 85 ALA N N 121.284 0.044 1 828 86 86 LYS H H 8.000 0.008 1 829 86 86 LYS HA H 4.946 0.011 1 830 86 86 LYS HB2 H 1.668 0.000 2 831 86 86 LYS HB3 H 1.544 0.023 2 832 86 86 LYS C C 174.999 0.000 1 833 86 86 LYS CA C 55.339 0.016 1 834 86 86 LYS CB C 35.605 0.035 1 835 86 86 LYS N N 119.558 0.042 1 836 87 87 VAL H H 9.198 0.014 1 837 87 87 VAL HA H 4.703 0.007 1 838 87 87 VAL HB H 1.991 0.019 1 839 87 87 VAL C C 174.516 0.000 1 840 87 87 VAL CA C 61.379 0.020 1 841 87 87 VAL CB C 34.187 0.087 1 842 87 87 VAL N N 126.118 0.085 1 843 88 88 VAL H H 9.031 0.004 1 844 88 88 VAL HA H 4.454 0.007 1 845 88 88 VAL HB H 1.873 0.022 1 846 88 88 VAL HG1 H 0.640 0.000 1 847 88 88 VAL HG2 H 0.651 0.012 1 848 88 88 VAL C C 176.142 0.000 1 849 88 88 VAL CA C 61.982 0.011 1 850 88 88 VAL CB C 32.641 0.236 1 851 88 88 VAL CG2 C 20.464 0.172 1 852 88 88 VAL N N 128.549 0.008 1 853 89 89 GLY H H 8.379 0.013 1 854 89 89 GLY HA2 H 3.580 0.011 2 855 89 89 GLY HA3 H 4.468 0.009 2 856 89 89 GLY C C 173.063 0.000 1 857 89 89 GLY CA C 43.506 0.033 1 858 89 89 GLY N N 114.516 0.025 1 859 90 90 ALA H H 8.592 0.017 1 860 90 90 ALA HA H 4.195 0.016 1 861 90 90 ALA HB H 1.238 0.020 1 862 90 90 ALA C C 174.897 0.000 1 863 90 90 ALA CA C 50.439 0.026 1 864 90 90 ALA CB C 17.881 0.052 1 865 90 90 ALA N N 122.292 0.040 1 866 91 91 ASN H H 7.386 0.008 1 867 91 91 ASN HA H 5.111 0.007 1 868 91 91 ASN HB2 H 2.860 0.014 2 869 91 91 ASN HB3 H 2.595 0.013 2 870 91 91 ASN HD21 H 7.659 0.039 1 871 91 91 ASN HD22 H 7.056 0.027 1 872 91 91 ASN CA C 50.012 0.039 1 873 91 91 ASN CB C 38.978 0.092 1 874 91 91 ASN N N 120.220 0.010 1 875 91 91 ASN ND2 N 112.681 0.130 1 876 92 92 PRO HA H 4.028 0.037 1 877 92 92 PRO HD2 H 3.627 0.012 2 878 92 92 PRO HD3 H 3.542 0.026 2 879 92 92 PRO CA C 62.097 0.000 1 880 92 92 PRO CD C 50.385 0.095 1 881 93 93 ALA HA H 4.095 0.016 1 882 93 93 ALA HB H 1.414 0.009 1 883 93 93 ALA C C 180.205 0.000 1 884 93 93 ALA CA C 55.166 0.140 1 885 93 93 ALA CB C 17.981 0.102 1 886 94 94 ALA H H 7.223 0.008 1 887 94 94 ALA HA H 4.061 0.014 1 888 94 94 ALA HB H 1.364 0.016 1 889 94 94 ALA C C 180.917 0.000 1 890 94 94 ALA CA C 54.260 0.238 1 891 94 94 ALA CB C 18.798 0.048 1 892 94 94 ALA N N 120.499 0.006 1 893 95 95 ILE H H 7.772 0.014 1 894 95 95 ILE HA H 3.352 0.011 1 895 95 95 ILE HB H 1.841 0.020 1 896 95 95 ILE HG2 H 0.656 0.021 1 897 95 95 ILE C C 176.217 0.000 1 898 95 95 ILE CA C 65.953 0.111 1 899 95 95 ILE CB C 38.380 0.021 1 900 95 95 ILE CG2 C 17.878 0.028 1 901 95 95 ILE N N 119.397 0.040 1 902 96 96 LYS H H 8.112 0.012 1 903 96 96 LYS HA H 3.017 0.011 1 904 96 96 LYS HB2 H 1.748 0.016 1 905 96 96 LYS HB3 H 1.752 0.017 1 906 96 96 LYS C C 177.824 0.000 1 907 96 96 LYS CA C 60.626 0.027 1 908 96 96 LYS CB C 32.165 0.042 1 909 96 96 LYS N N 118.919 0.028 1 910 97 97 GLN H H 7.686 0.007 1 911 97 97 GLN HA H 3.852 0.017 1 912 97 97 GLN HB2 H 1.981 0.025 1 913 97 97 GLN HB3 H 1.984 0.024 1 914 97 97 GLN HE21 H 7.337 0.009 1 915 97 97 GLN HE22 H 6.738 0.020 1 916 97 97 GLN C C 178.014 0.000 1 917 97 97 GLN CA C 58.583 0.111 1 918 97 97 GLN CB C 28.344 0.005 1 919 97 97 GLN N N 115.480 0.009 1 920 97 97 GLN NE2 N 111.429 0.220 1 921 98 98 ALA H H 7.446 0.017 1 922 98 98 ALA HA H 3.930 0.007 1 923 98 98 ALA HB H 1.147 0.013 1 924 98 98 ALA C C 179.544 0.000 1 925 98 98 ALA CA C 54.749 0.020 1 926 98 98 ALA CB C 17.915 0.031 1 927 98 98 ALA N N 120.911 0.009 1 928 99 99 ILE H H 7.735 0.014 1 929 99 99 ILE HA H 3.047 0.011 1 930 99 99 ILE HB H 1.113 0.018 1 931 99 99 ILE HG13 H 0.488 0.017 1 932 99 99 ILE HG2 H 0.497 0.011 1 933 99 99 ILE HD1 H -0.152 0.008 1 934 99 99 ILE C C 177.087 0.000 1 935 99 99 ILE CA C 65.459 0.028 1 936 99 99 ILE CB C 38.132 0.012 1 937 99 99 ILE CG1 C 26.053 0.016 1 938 99 99 ILE CG2 C 14.658 0.004 1 939 99 99 ILE CD1 C 15.838 0.015 1 940 99 99 ILE N N 117.780 0.019 1 941 100 100 ALA H H 8.214 0.007 1 942 100 100 ALA C C 180.431 0.000 1 943 100 100 ALA CA C 55.245 0.000 1 944 100 100 ALA CB C 18.293 0.000 1 945 100 100 ALA N N 119.516 0.008 1 946 101 101 ALA H H 7.619 0.003 1 947 101 101 ALA HA H 4.070 0.015 1 948 101 101 ALA HB H 1.325 0.012 1 949 101 101 ALA C C 178.213 0.000 1 950 101 101 ALA CA C 53.884 0.108 1 951 101 101 ALA CB C 19.043 0.088 1 952 101 101 ALA N N 115.674 0.048 1 953 102 102 ASN H H 7.116 0.008 1 954 102 102 ASN HA H 4.784 0.015 1 955 102 102 ASN HB2 H 2.169 0.020 2 956 102 102 ASN HB3 H 2.521 0.017 2 957 102 102 ASN HD21 H 8.124 0.017 1 958 102 102 ASN HD22 H 7.113 0.011 1 959 102 102 ASN C C 172.740 0.000 1 960 102 102 ASN CA C 54.300 0.163 1 961 102 102 ASN CB C 42.889 0.040 1 962 102 102 ASN N N 115.986 0.000 1 963 102 102 ASN ND2 N 115.967 0.022 1 964 103 103 ALA H H 7.481 0.011 1 965 103 103 ALA CA C 55.393 0.000 1 966 103 103 ALA CB C 18.868 0.000 1 967 103 103 ALA N N 129.212 0.022 1 stop_ save_