data_25703 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure 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 25703 _BMRB_flat_file_name bmr25703.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" 530 "13C chemical shifts" 421 "15N chemical shifts" 101 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 25702 'reduced form of thioredoxin 1 from Sacharomyces cerevisiae' stop_ _Original_release_date 2015-10-26 save_ ############################# # Citation for this entry # ############################# save_citation_1 _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 'oxidized form of thioredoxin 1 from Sacharomyces cerevisiae' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'oxidized form of thioredoxin 1 from Sacharomyces cerevisiae' $Yeast_Thioredoxin_1_Oxidized 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_Oxidized _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Yeast_Thioredoxin_1_Oxidized _Molecular_mass 11201.019 _Mol_thiol_state . _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_Oxidized "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_Oxidized 'recombinant technology' . Escherichia coli BL21(DE3) PET17B stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_D24A_oxidized _Saveframe_category sample _Sample_type solution _Details NMR loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Yeast_Thioredoxin_1_Oxidized 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 . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $D24A_oxidized save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $D24A_oxidized save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $D24A_oxidized save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $D24A_oxidized save_ save_3D_HCCH-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $D24A_oxidized save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $D24A_oxidized save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $D24A_oxidized save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $D24A_oxidized save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $D24A_oxidized save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $D24A_oxidized save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $D24A_oxidized save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $D24A_oxidized 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 aliphatic' '2D 1H-13C HSQC aromatic' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $D24A_oxidized stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'oxidized 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 4.069 0.015 1 2 1 1 MET HB3 H 2.043 0.041 1 3 1 1 MET HG2 H 2.400 0.009 2 4 1 1 MET HG3 H 2.344 0.001 2 5 1 1 MET C C 170.824 0.000 1 6 1 1 MET CA C 55.416 0.159 1 7 1 1 MET CB C 33.331 0.003 1 8 1 1 MET CG C 30.994 0.037 1 9 2 2 VAL H H 8.576 0.012 1 10 2 2 VAL HA H 4.054 0.012 1 11 2 2 VAL HB H 1.777 0.035 1 12 2 2 VAL HG1 H 0.620 0.020 2 13 2 2 VAL HG2 H 0.536 0.040 2 14 2 2 VAL CA C 61.397 0.139 1 15 2 2 VAL CB C 32.844 0.176 1 16 2 2 VAL CG2 C 21.135 0.042 1 17 2 2 VAL N N 125.982 0.013 1 18 3 3 THR H H 7.787 0.018 1 19 3 3 THR HA H 4.120 0.023 1 20 3 3 THR HB H 3.644 0.023 1 21 3 3 THR HG2 H 1.093 0.020 1 22 3 3 THR C C 172.671 0.000 1 23 3 3 THR CA C 64.010 0.039 1 24 3 3 THR CB C 70.030 0.018 1 25 3 3 THR CG2 C 21.807 0.108 1 26 3 3 THR N N 126.926 0.029 1 27 4 4 GLN H H 8.976 0.011 1 28 4 4 GLN HA H 4.726 0.026 1 29 4 4 GLN HB2 H 1.732 0.003 1 30 4 4 GLN HB3 H 1.752 0.029 1 31 4 4 GLN HG2 H 2.310 0.024 1 32 4 4 GLN HG3 H 2.342 0.021 1 33 4 4 GLN HE21 H 7.164 0.004 1 34 4 4 GLN HE22 H 6.561 0.007 1 35 4 4 GLN C C 176.254 0.000 1 36 4 4 GLN CA C 54.925 0.013 1 37 4 4 GLN CB C 30.039 0.049 1 38 4 4 GLN CG C 32.821 0.124 1 39 4 4 GLN N N 128.743 0.023 1 40 4 4 GLN NE2 N 110.531 0.021 1 41 5 5 PHE H H 8.434 0.015 1 42 5 5 PHE HA H 4.793 0.013 1 43 5 5 PHE HB2 H 2.544 0.027 2 44 5 5 PHE HB3 H 3.023 0.014 2 45 5 5 PHE HD1 H 7.065 0.015 1 46 5 5 PHE HD2 H 7.065 0.015 1 47 5 5 PHE HE1 H 6.628 0.033 1 48 5 5 PHE HE2 H 6.628 0.033 1 49 5 5 PHE HZ H 5.745 0.004 1 50 5 5 PHE C C 175.627 0.000 1 51 5 5 PHE CA C 59.080 0.089 1 52 5 5 PHE CB C 41.083 0.035 1 53 5 5 PHE CD1 C 129.404 0.153 1 54 5 5 PHE CD2 C 129.404 0.153 1 55 5 5 PHE CE1 C 131.656 0.047 1 56 5 5 PHE CE2 C 131.656 0.047 1 57 5 5 PHE CZ C 128.921 0.009 1 58 5 5 PHE N N 127.295 0.026 1 59 6 6 LYS H H 9.821 0.012 1 60 6 6 LYS HA H 4.623 0.014 1 61 6 6 LYS HB2 H 1.989 0.020 2 62 6 6 LYS HB3 H 1.948 0.024 2 63 6 6 LYS HG2 H 1.544 0.039 2 64 6 6 LYS HG3 H 1.608 0.034 2 65 6 6 LYS HD2 H 1.661 0.016 2 66 6 6 LYS HD3 H 1.639 0.000 2 67 6 6 LYS HE3 H 2.945 0.004 1 68 6 6 LYS C C 176.504 0.000 1 69 6 6 LYS CA C 56.526 0.029 1 70 6 6 LYS CB C 34.660 0.059 1 71 6 6 LYS CG C 24.985 0.102 1 72 6 6 LYS CD C 29.588 0.084 1 73 6 6 LYS CE C 42.721 0.000 1 74 6 6 LYS N N 120.464 0.024 1 75 7 7 THR H H 7.467 0.011 1 76 7 7 THR HA H 4.738 0.044 1 77 7 7 THR HB H 4.483 0.005 1 78 7 7 THR HG2 H 1.137 0.014 1 79 7 7 THR C C 173.410 0.000 1 80 7 7 THR CA C 59.287 0.050 1 81 7 7 THR CB C 73.138 0.040 1 82 7 7 THR CG2 C 22.166 0.000 1 83 7 7 THR N N 108.286 0.012 1 84 8 8 ALA H H 9.038 0.013 1 85 8 8 ALA HA H 3.705 0.017 1 86 8 8 ALA HB H 1.304 0.020 1 87 8 8 ALA C C 178.859 0.000 1 88 8 8 ALA CA C 55.453 0.073 1 89 8 8 ALA CB C 18.689 0.022 1 90 8 8 ALA N N 125.007 0.013 1 91 9 9 SER H H 8.159 0.016 1 92 9 9 SER HA H 4.124 0.014 1 93 9 9 SER HB2 H 3.797 0.046 2 94 9 9 SER HB3 H 3.803 0.036 2 95 9 9 SER C C 176.575 0.000 1 96 9 9 SER CA C 61.528 0.042 1 97 9 9 SER CB C 62.703 0.114 1 98 9 9 SER N N 113.408 0.039 1 99 10 10 GLU H H 7.552 0.024 1 100 10 10 GLU HA H 3.853 0.011 1 101 10 10 GLU HB2 H 2.387 0.089 2 102 10 10 GLU HB3 H 2.386 0.090 2 103 10 10 GLU HG2 H 2.486 0.010 2 104 10 10 GLU HG3 H 2.479 0.014 2 105 10 10 GLU C C 178.294 0.000 1 106 10 10 GLU CA C 59.266 0.114 1 107 10 10 GLU CB C 31.536 0.096 1 108 10 10 GLU CG C 32.680 0.073 1 109 10 10 GLU N N 123.005 0.015 1 110 11 11 PHE H H 6.632 0.014 1 111 11 11 PHE HA H 2.864 0.013 1 112 11 11 PHE HB2 H 1.504 0.011 2 113 11 11 PHE HB3 H 2.905 0.016 2 114 11 11 PHE HD1 H 6.670 0.040 1 115 11 11 PHE HD2 H 6.670 0.040 1 116 11 11 PHE HE1 H 6.977 0.000 1 117 11 11 PHE HE2 H 6.977 0.000 1 118 11 11 PHE C C 176.786 0.000 1 119 11 11 PHE CA C 61.182 0.030 1 120 11 11 PHE CB C 38.202 0.071 1 121 11 11 PHE CD1 C 132.336 0.093 1 122 11 11 PHE CD2 C 132.336 0.093 1 123 11 11 PHE CE1 C 131.127 0.000 1 124 11 11 PHE CE2 C 131.127 0.000 1 125 11 11 PHE N N 121.633 0.021 1 126 12 12 ASP H H 7.687 0.022 1 127 12 12 ASP HA H 3.841 0.008 1 128 12 12 ASP HB2 H 2.462 0.027 2 129 12 12 ASP HB3 H 2.474 0.019 2 130 12 12 ASP C C 178.286 0.000 1 131 12 12 ASP CA C 57.547 0.074 1 132 12 12 ASP CB C 40.790 0.023 1 133 12 12 ASP N N 118.991 0.015 1 134 13 13 SER H H 7.563 0.018 1 135 13 13 SER HA H 4.022 0.015 1 136 13 13 SER HB2 H 4.008 0.001 2 137 13 13 SER HB3 H 3.728 0.012 2 138 13 13 SER C C 175.827 0.000 1 139 13 13 SER CA C 61.410 0.089 1 140 13 13 SER CB C 63.499 0.040 1 141 13 13 SER N N 112.966 0.046 1 142 14 14 ALA H H 7.671 0.019 1 143 14 14 ALA HA H 4.025 0.021 1 144 14 14 ALA HB H 1.101 0.015 1 145 14 14 ALA C C 179.909 0.000 1 146 14 14 ALA CA C 54.710 0.060 1 147 14 14 ALA CB C 19.286 0.034 1 148 14 14 ALA N N 124.823 0.028 1 149 15 15 ILE H H 7.195 0.025 1 150 15 15 ILE HA H 3.721 0.014 1 151 15 15 ILE HB H 1.041 0.007 1 152 15 15 ILE HG12 H 0.597 0.020 2 153 15 15 ILE HG13 H 0.622 0.023 2 154 15 15 ILE HG2 H 0.660 0.009 1 155 15 15 ILE HD1 H 0.057 0.007 1 156 15 15 ILE C C 175.512 0.000 1 157 15 15 ILE CA C 64.058 0.031 1 158 15 15 ILE CB C 38.277 0.036 1 159 15 15 ILE CG1 C 25.653 0.116 1 160 15 15 ILE CG2 C 17.451 0.019 1 161 15 15 ILE CD1 C 15.443 0.067 1 162 15 15 ILE N N 108.002 0.012 1 163 16 16 ALA H H 6.623 0.010 1 164 16 16 ALA HA H 4.013 0.012 1 165 16 16 ALA HB H 1.285 0.009 1 166 16 16 ALA C C 176.636 0.000 1 167 16 16 ALA CA C 52.318 0.056 1 168 16 16 ALA CB C 18.956 0.061 1 169 16 16 ALA N N 123.051 0.040 1 170 17 17 GLN H H 7.140 0.015 1 171 17 17 GLN HA H 4.198 0.008 1 172 17 17 GLN HB2 H 1.782 0.020 2 173 17 17 GLN HB3 H 1.780 0.023 2 174 17 17 GLN HG2 H 2.115 0.040 2 175 17 17 GLN HG3 H 2.632 0.010 2 176 17 17 GLN C C 174.965 0.000 1 177 17 17 GLN CA C 56.422 0.033 1 178 17 17 GLN CB C 34.338 0.049 1 179 17 17 GLN CG C 35.649 0.207 1 180 17 17 GLN N N 116.236 0.009 1 181 18 18 ASP H H 8.651 0.016 1 182 18 18 ASP HA H 4.998 0.000 1 183 18 18 ASP HB2 H 2.443 0.018 2 184 18 18 ASP HB3 H 2.660 0.013 2 185 18 18 ASP C C 174.817 0.000 1 186 18 18 ASP CB C 39.414 0.047 1 187 18 18 ASP N N 123.905 0.022 1 188 19 19 LYS H H 7.950 0.010 1 189 19 19 LYS HA H 4.384 0.009 1 190 19 19 LYS HB3 H 1.764 0.002 1 191 19 19 LYS HG2 H 1.197 0.018 2 192 19 19 LYS HG3 H 1.210 0.016 2 193 19 19 LYS HD2 H 1.478 0.014 2 194 19 19 LYS HD3 H 1.479 0.017 2 195 19 19 LYS HE3 H 2.792 0.031 1 196 19 19 LYS C C 172.740 0.000 1 197 19 19 LYS CA C 55.163 0.087 1 198 19 19 LYS CB C 34.721 0.034 1 199 19 19 LYS CG C 23.390 0.054 1 200 19 19 LYS CD C 28.763 0.000 1 201 19 19 LYS CE C 41.036 0.143 1 202 19 19 LYS N N 119.499 0.020 1 203 20 20 LEU H H 8.641 0.018 1 204 20 20 LEU HA H 4.972 0.112 1 205 20 20 LEU HB2 H 1.284 0.001 2 206 20 20 LEU HB3 H 1.797 0.014 2 207 20 20 LEU HG H 1.228 0.019 1 208 20 20 LEU HD1 H 0.699 0.031 2 209 20 20 LEU HD2 H 0.538 0.035 2 210 20 20 LEU C C 173.937 0.000 1 211 20 20 LEU CA C 57.132 0.874 1 212 20 20 LEU CB C 42.012 0.036 1 213 20 20 LEU CG C 27.462 0.051 1 214 20 20 LEU CD1 C 21.863 0.060 2 215 20 20 LEU CD2 C 23.194 0.000 2 216 20 20 LEU N N 121.877 0.038 1 217 21 21 VAL H H 9.263 0.010 1 218 21 21 VAL HA H 4.439 0.025 1 219 21 21 VAL HB H 1.991 0.039 1 220 21 21 VAL HG1 H 1.048 0.022 2 221 21 21 VAL HG2 H 0.536 0.000 2 222 21 21 VAL C C 173.493 0.000 1 223 21 21 VAL CA C 62.510 0.056 1 224 21 21 VAL CB C 34.732 0.155 1 225 21 21 VAL CG1 C 21.482 0.013 1 226 21 21 VAL N N 129.812 0.027 1 227 22 22 VAL H H 9.006 0.021 1 228 22 22 VAL HA H 4.408 0.012 1 229 22 22 VAL HB H 1.263 0.017 1 230 22 22 VAL HG1 H 0.111 0.018 2 231 22 22 VAL HG2 H 0.640 0.023 2 232 22 22 VAL C C 174.331 0.000 1 233 22 22 VAL CA C 61.561 0.083 1 234 22 22 VAL CB C 33.630 0.020 1 235 22 22 VAL CG1 C 20.405 0.111 2 236 22 22 VAL CG2 C 21.614 0.067 2 237 22 22 VAL N N 131.684 0.017 1 238 23 23 VAL H H 9.551 0.028 1 239 23 23 VAL HA H 4.422 0.005 1 240 23 23 VAL HB H 2.405 0.032 1 241 23 23 VAL HG1 H 0.631 0.003 2 242 23 23 VAL HG2 H 1.094 0.021 2 243 23 23 VAL C C 174.342 0.000 1 244 23 23 VAL CA C 61.672 0.129 1 245 23 23 VAL CB C 34.042 0.044 1 246 23 23 VAL CG1 C 22.446 0.019 2 247 23 23 VAL CG2 C 19.325 0.049 2 248 23 23 VAL N N 126.475 0.019 1 249 24 24 ALA H H 8.991 0.016 1 250 24 24 ALA HA H 4.953 0.011 1 251 24 24 ALA HB H 1.238 0.013 1 252 24 24 ALA C C 174.683 0.000 1 253 24 24 ALA CA C 51.712 0.043 1 254 24 24 ALA CB C 20.149 0.052 1 255 24 24 ALA N N 131.649 0.106 1 256 25 25 PHE H H 9.231 0.020 1 257 25 25 PHE HA H 5.002 0.014 1 258 25 25 PHE HB2 H 2.546 0.019 2 259 25 25 PHE HB3 H 3.303 0.016 2 260 25 25 PHE HD1 H 7.275 0.012 1 261 25 25 PHE HD2 H 7.275 0.012 1 262 25 25 PHE HE1 H 6.778 0.000 1 263 25 25 PHE HE2 H 6.778 0.000 1 264 25 25 PHE C C 174.231 0.000 1 265 25 25 PHE CA C 58.196 0.063 1 266 25 25 PHE CB C 40.231 0.042 1 267 25 25 PHE CD1 C 132.375 0.000 1 268 25 25 PHE CD2 C 132.375 0.000 1 269 25 25 PHE CE1 C 132.519 0.000 1 270 25 25 PHE CE2 C 132.519 0.000 1 271 25 25 PHE N N 124.535 0.076 1 272 26 26 TYR H H 8.869 0.013 1 273 26 26 TYR HA H 5.112 0.002 1 274 26 26 TYR HB2 H 2.669 0.034 2 275 26 26 TYR HB3 H 2.803 0.022 2 276 26 26 TYR HD1 H 6.745 0.017 1 277 26 26 TYR HD2 H 6.745 0.017 1 278 26 26 TYR HE1 H 6.374 0.014 1 279 26 26 TYR HE2 H 6.374 0.014 1 280 26 26 TYR C C 170.727 0.000 1 281 26 26 TYR CA C 55.240 0.078 1 282 26 26 TYR CB C 43.023 0.044 1 283 26 26 TYR CD1 C 132.554 0.000 1 284 26 26 TYR CD2 C 132.554 0.000 1 285 26 26 TYR CE1 C 117.707 0.044 1 286 26 26 TYR CE2 C 117.707 0.044 1 287 26 26 TYR N N 121.986 0.026 1 288 27 27 ALA H H 6.235 0.010 1 289 27 27 ALA HA H 4.329 0.009 1 290 27 27 ALA HB H 0.21 0.010 1 291 27 27 ALA C C 178.755 0.000 1 292 27 27 ALA CA C 50.966 0.078 1 293 27 27 ALA CB C 22.735 0.037 1 294 27 27 ALA N N 117.474 0.011 1 295 28 28 THR H H 10.381 0.012 1 296 28 28 THR HA H 3.907 0.010 1 297 28 28 THR HB H 4.213 0.068 1 298 28 28 THR HG2 H 1.353 0.025 1 299 28 28 THR C C 174.360 0.000 1 300 28 28 THR CA C 65.865 0.021 1 301 28 28 THR CB C 69.336 0.018 1 302 28 28 THR CG2 C 18.653 0.236 1 303 28 28 THR N N 119.624 0.038 1 304 29 29 TRP H H 6.472 0.010 1 305 29 29 TRP HA H 4.590 0.004 1 306 29 29 TRP HB2 H 3.123 0.015 2 307 29 29 TRP HB3 H 3.645 0.007 2 308 29 29 TRP HD1 H 7.296 0.021 1 309 29 29 TRP HE1 H 11.362 0.012 1 310 29 29 TRP HE3 H 7.043 0.000 1 311 29 29 TRP HZ2 H 7.360 0.004 1 312 29 29 TRP HZ3 H 7.295 0.000 1 313 29 29 TRP HH2 H 7.105 0.000 1 314 29 29 TRP CA C 53.924 0.069 1 315 29 29 TRP CB C 29.460 0.140 1 316 29 29 TRP CD1 C 129.199 0.000 1 317 29 29 TRP CE3 C 121.278 0.000 1 318 29 29 TRP CZ2 C 115.250 0.000 1 319 29 29 TRP CZ3 C 120.952 0.000 1 320 29 29 TRP CH2 C 124.962 0.000 1 321 29 29 TRP N N 115.983 0.011 1 322 29 29 TRP NE1 N 139.734 0.001 1 323 30 30 CYS HA H 3.857 0.011 1 324 30 30 CYS HB2 H 2.228 0.021 2 325 30 30 CYS HB3 H 2.493 0.002 2 326 30 30 CYS CA C 58.536 0.000 1 327 30 30 CYS CB C 37.005 0.056 1 328 31 31 GLY HA2 H 3.972 0.006 2 329 31 31 GLY HA3 H 4.197 0.009 2 330 31 31 GLY CA C 48.989 0.017 1 331 32 32 PRO HA H 4.398 0.011 1 332 32 32 PRO HB2 H 2.490 0.006 1 333 32 32 PRO HB3 H 2.491 0.005 1 334 32 32 PRO HG2 H 1.643 0.004 1 335 32 32 PRO HG3 H 1.640 0.013 1 336 32 32 PRO HD2 H 3.875 0.008 1 337 32 32 PRO HD3 H 3.815 0.008 1 338 32 32 PRO C C 177.189 0.000 1 339 32 32 PRO CA C 65.366 0.044 1 340 32 32 PRO CB C 32.289 0.000 1 341 32 32 PRO CG C 32.075 0.006 1 342 32 32 PRO CD C 52.419 0.038 1 343 33 33 CYS H H 7.991 0.012 1 344 33 33 CYS HA H 4.223 0.022 1 345 33 33 CYS HB2 H 2.893 0.003 1 346 33 33 CYS HB3 H 2.886 0.006 1 347 33 33 CYS CA C 65.801 0.064 1 348 33 33 CYS CB C 34.949 0.026 1 349 33 33 CYS N N 111.468 0.021 1 350 34 34 LYS HA H 3.968 0.024 1 351 34 34 LYS HB2 H 1.935 0.026 1 352 34 34 LYS HB3 H 1.889 0.000 1 353 34 34 LYS C C 178.052 0.000 1 354 34 34 LYS CA C 59.661 0.000 1 355 34 34 LYS CB C 32.513 0.026 1 356 35 35 MET H H 7.326 0.007 1 357 35 35 MET HA H 4.194 0.008 1 358 35 35 MET HB3 H 2.132 0.019 1 359 35 35 MET HG2 H 2.641 0.002 2 360 35 35 MET HG3 H 2.487 0.012 2 361 35 35 MET C C 177.451 0.000 1 362 35 35 MET CA C 57.938 0.059 1 363 35 35 MET CB C 32.628 0.000 1 364 35 35 MET CG C 32.412 0.055 1 365 35 35 MET N N 117.236 0.016 1 366 36 36 ILE H H 7.315 0.023 1 367 36 36 ILE HA H 4.345 0.014 1 368 36 36 ILE HB H 1.871 0.012 1 369 36 36 ILE HG12 H 1.404 0.022 2 370 36 36 ILE HG13 H 1.425 0.011 2 371 36 36 ILE HG2 H 0.773 0.017 1 372 36 36 ILE HD1 H 0.873 0.028 1 373 36 36 ILE C C 176.183 0.000 1 374 36 36 ILE CA C 60.656 0.053 1 375 36 36 ILE CB C 39.657 0.023 1 376 36 36 ILE CG1 C 28.431 0.055 1 377 36 36 ILE CG2 C 14.212 0.017 1 378 36 36 ILE CD1 C 12.341 0.036 1 379 36 36 ILE N N 113.758 0.004 1 380 37 37 ALA H H 7.447 0.011 1 381 37 37 ALA HA H 4.095 0.018 1 382 37 37 ALA HB H 1.289 0.015 1 383 37 37 ALA CA C 57.562 0.095 1 384 37 37 ALA CB C 15.912 0.053 1 385 37 37 ALA N N 126.738 0.009 1 386 38 38 PRO HA H 4.270 0.132 1 387 38 38 PRO HB2 H 2.325 0.019 1 388 38 38 PRO HB3 H 2.345 0.000 1 389 38 38 PRO HD3 H 4.247 0.032 1 390 38 38 PRO C C 178.922 0.000 1 391 38 38 PRO CA C 65.743 0.373 1 392 38 38 PRO CB C 31.224 0.000 1 393 38 38 PRO CD C 50.880 0.018 1 394 39 39 MET H H 7.063 0.018 1 395 39 39 MET HA H 3.859 0.016 1 396 39 39 MET HB2 H 2.239 0.022 2 397 39 39 MET HB3 H 1.687 0.025 2 398 39 39 MET HG3 H 2.310 0.028 1 399 39 39 MET C C 174.441 0.000 1 400 39 39 MET CA C 58.390 0.133 1 401 39 39 MET CB C 31.394 0.116 1 402 39 39 MET CG C 32.465 0.054 1 403 39 39 MET N N 118.310 0.029 1 404 40 40 ILE H H 7.752 0.017 1 405 40 40 ILE HA H 3.595 0.014 1 406 40 40 ILE HB H 2.068 0.012 1 407 40 40 ILE HG13 H 1.917 0.018 1 408 40 40 ILE HG2 H 0.977 0.015 1 409 40 40 ILE HD1 H 0.832 0.013 1 410 40 40 ILE C C 177.267 0.000 1 411 40 40 ILE CA C 64.393 0.037 1 412 40 40 ILE CB C 36.259 0.091 1 413 40 40 ILE CG1 C 27.490 0.000 1 414 40 40 ILE CG2 C 18.381 0.025 1 415 40 40 ILE CD1 C 14.493 0.084 1 416 40 40 ILE N N 119.013 0.063 1 417 41 41 GLU H H 7.442 0.022 1 418 41 41 GLU HA H 3.572 0.007 1 419 41 41 GLU HB3 H 1.952 0.022 1 420 41 41 GLU C C 179.597 0.000 1 421 41 41 GLU CA C 59.878 0.019 1 422 41 41 GLU CB C 29.900 0.000 1 423 41 41 GLU N N 119.530 0.031 1 424 42 42 LYS H H 7.428 0.023 1 425 42 42 LYS HA H 3.932 0.013 1 426 42 42 LYS HB2 H 1.679 0.017 2 427 42 42 LYS HB3 H 1.682 0.023 2 428 42 42 LYS HG2 H 1.389 0.015 2 429 42 42 LYS HG3 H 1.385 0.021 2 430 42 42 LYS HD2 H 1.617 0.014 2 431 42 42 LYS HD3 H 1.618 0.017 2 432 42 42 LYS HE3 H 2.786 0.000 1 433 42 42 LYS C C 179.390 0.000 1 434 42 42 LYS CA C 59.532 0.061 1 435 42 42 LYS CB C 31.281 0.108 1 436 42 42 LYS CG C 22.247 0.002 1 437 42 42 LYS CD C 25.825 0.042 1 438 42 42 LYS CE C 40.378 0.000 1 439 42 42 LYS N N 122.053 0.233 1 440 43 43 PHE H H 8.337 0.013 1 441 43 43 PHE HA H 4.639 0.036 1 442 43 43 PHE HB2 H 3.065 0.015 2 443 43 43 PHE HB3 H 3.160 0.039 2 444 43 43 PHE HD1 H 7.154 0.017 1 445 43 43 PHE HD2 H 7.154 0.017 1 446 43 43 PHE C C 177.337 0.000 1 447 43 43 PHE CA C 59.331 0.054 1 448 43 43 PHE CB C 37.737 0.032 1 449 43 43 PHE CD1 C 131.152 0.016 1 450 43 43 PHE CD2 C 131.152 0.016 1 451 43 43 PHE N N 120.250 0.017 1 452 44 44 SER H H 7.754 0.019 1 453 44 44 SER HA H 2.967 0.020 1 454 44 44 SER HB2 H 2.745 0.011 2 455 44 44 SER HB3 H 3.176 0.020 2 456 44 44 SER C C 174.934 0.000 1 457 44 44 SER CA C 61.159 0.050 1 458 44 44 SER CB C 62.353 0.007 1 459 44 44 SER N N 117.203 0.110 1 460 45 45 GLU H H 6.884 0.012 1 461 45 45 GLU HA H 4.049 0.017 1 462 45 45 GLU HB2 H 2.024 0.012 2 463 45 45 GLU HB3 H 2.017 0.015 2 464 45 45 GLU C C 177.360 0.000 1 465 45 45 GLU CA C 57.739 0.032 1 466 45 45 GLU CB C 30.191 0.055 1 467 45 45 GLU N N 121.664 0.027 1 468 46 46 GLN H H 7.551 0.245 1 469 46 46 GLN HA H 3.948 0.050 1 470 46 46 GLN HB2 H 2.051 0.037 1 471 46 46 GLN HB3 H 2.019 0.012 1 472 46 46 GLN HG2 H 2.268 0.000 1 473 46 46 GLN HG3 H 2.290 0.042 1 474 46 46 GLN HE21 H 7.194 0.004 1 475 46 46 GLN HE22 H 7.609 0.005 1 476 46 46 GLN C C 177.431 0.000 1 477 46 46 GLN CA C 58.372 1.009 1 478 46 46 GLN CB C 30.160 0.027 1 479 46 46 GLN CG C 34.160 0.436 1 480 46 46 GLN N N 118.766 0.126 1 481 46 46 GLN NE2 N 114.479 0.017 1 482 47 47 TYR H H 7.426 0.016 1 483 47 47 TYR HA H 4.971 0.008 1 484 47 47 TYR HB2 H 2.899 0.033 2 485 47 47 TYR HB3 H 2.882 0.023 2 486 47 47 TYR HD1 H 7.180 0.019 1 487 47 47 TYR HD2 H 7.180 0.019 1 488 47 47 TYR HE1 H 6.571 0.008 1 489 47 47 TYR HE2 H 6.571 0.008 1 490 47 47 TYR CA C 56.523 0.030 1 491 47 47 TYR CB C 38.479 0.032 1 492 47 47 TYR CD1 C 133.472 0.153 1 493 47 47 TYR CD2 C 133.472 0.153 1 494 47 47 TYR CE1 C 117.060 0.043 1 495 47 47 TYR CE2 C 117.060 0.043 1 496 47 47 TYR N N 117.012 0.021 1 497 48 48 PRO HA H 4.388 0.023 1 498 48 48 PRO HB2 H 2.490 0.004 2 499 48 48 PRO HB3 H 2.495 0.003 2 500 48 48 PRO C C 176.927 0.000 1 501 48 48 PRO CA C 65.425 0.055 1 502 48 48 PRO CB C 32.619 0.100 1 503 49 49 GLN H H 9.624 0.008 1 504 49 49 GLN HA H 4.369 0.009 1 505 49 49 GLN HB2 H 2.119 0.020 2 506 49 49 GLN HB3 H 2.180 0.049 2 507 49 49 GLN HG2 H 2.624 0.011 2 508 49 49 GLN HG3 H 2.618 0.010 2 509 49 49 GLN HE21 H 7.519 0.003 1 510 49 49 GLN HE22 H 7.728 0.001 1 511 49 49 GLN C C 174.438 0.000 1 512 49 49 GLN CA C 56.832 0.025 1 513 49 49 GLN CB C 28.164 0.088 1 514 49 49 GLN CG C 33.743 0.013 1 515 49 49 GLN N N 120.194 0.056 1 516 49 49 GLN NE2 N 112.785 0.014 1 517 50 50 ALA H H 8.179 0.015 1 518 50 50 ALA HA H 5.048 0.006 1 519 50 50 ALA HB H 1.207 0.018 1 520 50 50 ALA C C 174.685 0.000 1 521 50 50 ALA CA C 50.518 0.018 1 522 50 50 ALA CB C 22.754 0.049 1 523 50 50 ALA N N 128.180 0.022 1 524 51 51 ASP H H 8.435 0.014 1 525 51 51 ASP HA H 5.102 0.007 1 526 51 51 ASP HB2 H 2.525 0.006 2 527 51 51 ASP HB3 H 2.651 0.006 2 528 51 51 ASP C C 174.171 0.000 1 529 51 51 ASP CA C 53.515 0.056 1 530 51 51 ASP CB C 44.782 0.040 1 531 51 51 ASP N N 121.032 0.016 1 532 52 52 PHE H H 8.983 0.018 1 533 52 52 PHE HA H 5.172 0.014 1 534 52 52 PHE HB2 H 3.290 0.011 2 535 52 52 PHE HB3 H 2.501 0.010 2 536 52 52 PHE HD1 H 7.258 0.006 1 537 52 52 PHE HD2 H 7.258 0.006 1 538 52 52 PHE HE1 H 6.766 0.002 1 539 52 52 PHE HE2 H 6.766 0.002 1 540 52 52 PHE C C 174.110 0.000 1 541 52 52 PHE CA C 57.189 0.041 1 542 52 52 PHE CB C 42.291 0.049 1 543 52 52 PHE CD1 C 132.554 0.037 1 544 52 52 PHE CD2 C 132.554 0.037 1 545 52 52 PHE CE1 C 132.033 0.082 1 546 52 52 PHE CE2 C 132.033 0.082 1 547 52 52 PHE N N 121.696 0.008 1 548 53 53 TYR H H 9.362 0.010 1 549 53 53 TYR HA H 5.495 0.009 1 550 53 53 TYR HB2 H 2.110 0.033 2 551 53 53 TYR HB3 H 2.052 0.024 2 552 53 53 TYR HD1 H 6.255 0.010 1 553 53 53 TYR HD2 H 6.255 0.010 1 554 53 53 TYR HE1 H 6.480 0.003 1 555 53 53 TYR HE2 H 6.480 0.003 1 556 53 53 TYR C C 174.002 0.000 1 557 53 53 TYR CA C 56.214 0.015 1 558 53 53 TYR CB C 46.407 0.024 1 559 53 53 TYR CD1 C 133.726 0.000 1 560 53 53 TYR CD2 C 133.726 0.000 1 561 53 53 TYR CE1 C 117.742 0.013 1 562 53 53 TYR CE2 C 117.742 0.013 1 563 53 53 TYR N N 122.042 0.016 1 564 54 54 LYS H H 8.463 0.017 1 565 54 54 LYS HA H 5.505 0.009 1 566 54 54 LYS HB2 H 1.709 0.023 2 567 54 54 LYS HB3 H 1.570 0.001 2 568 54 54 LYS HD2 H 1.545 0.011 2 569 54 54 LYS HD3 H 1.493 0.026 2 570 54 54 LYS HE3 H 2.627 0.004 1 571 54 54 LYS C C 172.792 0.000 1 572 54 54 LYS CA C 53.943 0.065 1 573 54 54 LYS CB C 36.950 0.049 1 574 54 54 LYS CD C 30.027 0.119 1 575 54 54 LYS CE C 42.502 0.088 1 576 54 54 LYS N N 116.808 0.021 1 577 55 55 LEU H H 8.688 0.015 1 578 55 55 LEU HA H 4.472 0.010 1 579 55 55 LEU HB2 H 1.238 0.025 1 580 55 55 LEU HB3 H 1.160 0.023 1 581 55 55 LEU HG H 1.402 0.036 1 582 55 55 LEU HD1 H 0.513 0.027 1 583 55 55 LEU HD2 H 0.751 0.015 1 584 55 55 LEU C C 171.652 0.000 1 585 55 55 LEU CA C 55.906 0.019 1 586 55 55 LEU CB C 46.528 0.162 1 587 55 55 LEU CG C 27.224 0.455 1 588 55 55 LEU CD1 C 26.536 0.104 1 589 55 55 LEU N N 123.826 0.043 1 590 56 56 ASP H H 8.595 0.010 1 591 56 56 ASP HA H 4.130 0.034 1 592 56 56 ASP HB2 H 2.715 0.011 2 593 56 56 ASP HB3 H 2.159 0.012 2 594 56 56 ASP C C 177.692 0.000 1 595 56 56 ASP CA C 54.074 0.003 1 596 56 56 ASP CB C 41.388 0.044 1 597 56 56 ASP N N 127.169 0.021 1 598 57 57 VAL H H 8.712 0.010 1 599 57 57 VAL HA H 3.491 0.009 1 600 57 57 VAL HB H 2.230 0.010 1 601 57 57 VAL HG1 H 0.942 0.010 2 602 57 57 VAL HG2 H 1.094 0.014 2 603 57 57 VAL C C 175.413 0.000 1 604 57 57 VAL CA C 65.095 0.050 1 605 57 57 VAL CB C 31.658 0.099 1 606 57 57 VAL CG1 C 19.236 0.149 2 607 57 57 VAL CG2 C 23.322 0.059 2 608 57 57 VAL N N 123.562 0.071 1 609 58 58 ASP H H 8.670 0.012 1 610 58 58 ASP HA H 4.827 0.000 1 611 58 58 ASP HB2 H 2.560 0.000 2 612 58 58 ASP HB3 H 2.511 0.007 2 613 58 58 ASP C C 177.131 0.000 1 614 58 58 ASP CA C 57.693 0.000 1 615 58 58 ASP CB C 40.827 0.036 1 616 58 58 ASP N N 120.070 0.091 1 617 59 59 GLU H H 7.616 0.019 1 618 59 59 GLU HA H 4.358 0.012 1 619 59 59 GLU HB2 H 2.113 0.022 2 620 59 59 GLU HB3 H 2.080 0.043 2 621 59 59 GLU HG2 H 2.458 0.014 2 622 59 59 GLU HG3 H 2.455 0.013 2 623 59 59 GLU C C 176.606 0.000 1 624 59 59 GLU CA C 57.881 0.032 1 625 59 59 GLU CB C 32.138 0.070 1 626 59 59 GLU CG C 33.356 0.008 1 627 59 59 GLU N N 120.889 0.161 1 628 60 60 LEU H H 7.690 0.010 1 629 60 60 LEU HA H 4.916 0.009 1 630 60 60 LEU HB2 H 2.619 0.013 2 631 60 60 LEU HB3 H 1.446 0.017 2 632 60 60 LEU HG H 1.514 0.065 1 633 60 60 LEU HD1 H 0.557 0.036 1 634 60 60 LEU C C 176.538 0.000 1 635 60 60 LEU CA C 52.864 0.016 1 636 60 60 LEU CB C 42.270 0.160 1 637 60 60 LEU CG C 27.768 1.018 1 638 60 60 LEU CD1 C 23.284 0.215 1 639 60 60 LEU N N 122.457 0.032 1 640 61 61 GLY H H 8.267 0.010 1 641 61 61 GLY HA2 H 3.829 0.016 2 642 61 61 GLY HA3 H 3.975 0.016 2 643 61 61 GLY C C 175.917 0.000 1 644 61 61 GLY CA C 48.760 0.021 1 645 61 61 GLY N N 112.065 0.019 1 646 62 62 ASP H H 9.155 0.006 1 647 62 62 ASP HA H 4.302 0.008 1 648 62 62 ASP HB2 H 2.480 0.016 2 649 62 62 ASP HB3 H 2.597 0.010 2 650 62 62 ASP C C 178.355 0.000 1 651 62 62 ASP CA C 57.045 0.049 1 652 62 62 ASP CB C 39.646 0.013 1 653 62 62 ASP N N 120.904 0.025 1 654 63 63 VAL H H 7.263 0.017 1 655 63 63 VAL HA H 3.310 0.011 1 656 63 63 VAL HB H 1.864 0.014 1 657 63 63 VAL HG1 H 0.602 0.172 2 658 63 63 VAL HG2 H -0.272 0.010 2 659 63 63 VAL C C 178.724 0.000 1 660 63 63 VAL CA C 65.878 0.070 1 661 63 63 VAL CB C 31.718 0.036 1 662 63 63 VAL CG1 C 20.856 0.085 2 663 63 63 VAL CG2 C 20.904 0.044 2 664 63 63 VAL N N 121.465 0.083 1 665 64 64 ALA H H 7.248 0.015 1 666 64 64 ALA HA H 3.774 0.013 1 667 64 64 ALA HB H 1.480 0.005 1 668 64 64 ALA C C 177.984 0.000 1 669 64 64 ALA CA C 56.326 0.069 1 670 64 64 ALA CB C 18.296 0.052 1 671 64 64 ALA N N 123.341 0.028 1 672 65 65 GLN H H 8.276 0.009 1 673 65 65 GLN HA H 4.013 0.014 1 674 65 65 GLN HB2 H 2.090 0.003 1 675 65 65 GLN HB3 H 2.086 0.010 1 676 65 65 GLN HG2 H 2.339 0.014 2 677 65 65 GLN HG3 H 2.248 0.016 2 678 65 65 GLN CA C 59.524 0.150 1 679 65 65 GLN CB C 28.802 0.083 1 680 65 65 GLN CG C 32.501 0.122 1 681 65 65 GLN N N 118.749 0.011 1 682 66 66 LYS H H 7.984 0.011 1 683 66 66 LYS HA H 4.033 0.016 1 684 66 66 LYS HB2 H 1.828 0.013 2 685 66 66 LYS HB3 H 1.778 0.013 2 686 66 66 LYS HG3 H 1.451 0.020 1 687 66 66 LYS HE3 H 2.793 0.002 1 688 66 66 LYS C C 176.439 0.000 1 689 66 66 LYS CA C 59.276 0.025 1 690 66 66 LYS CB C 32.706 0.054 1 691 66 66 LYS CG C 25.669 0.067 1 692 66 66 LYS CE C 42.244 0.003 1 693 66 66 LYS N N 120.950 0.147 1 694 67 67 ASN H H 7.052 0.009 1 695 67 67 ASN HA H 4.698 0.025 1 696 67 67 ASN HB2 H 2.781 0.013 2 697 67 67 ASN HB3 H 2.093 0.022 2 698 67 67 ASN HD21 H 7.563 0.010 1 699 67 67 ASN HD22 H 6.103 0.007 1 700 67 67 ASN C C 171.075 0.000 1 701 67 67 ASN CA C 54.555 0.000 1 702 67 67 ASN CB C 40.572 0.063 1 703 67 67 ASN N N 115.512 0.027 1 704 67 67 ASN ND2 N 114.796 0.021 1 705 68 68 GLU H H 7.708 0.013 1 706 68 68 GLU HA H 3.724 0.016 1 707 68 68 GLU HB2 H 1.941 0.005 2 708 68 68 GLU HB3 H 2.061 0.006 2 709 68 68 GLU HG2 H 2.297 0.002 2 710 68 68 GLU HG3 H 2.380 0.010 2 711 68 68 GLU C C 175.135 0.000 1 712 68 68 GLU CA C 57.472 0.019 1 713 68 68 GLU CB C 27.320 0.103 1 714 68 68 GLU CG C 34.125 0.139 1 715 68 68 GLU N N 115.540 0.054 1 716 69 69 VAL H H 7.786 0.013 1 717 69 69 VAL HA H 3.891 0.008 1 718 69 69 VAL HB H 1.412 0.011 1 719 69 69 VAL HG1 H 0.466 0.017 2 720 69 69 VAL HG2 H -0.198 0.013 2 721 69 69 VAL C C 174.845 0.000 1 722 69 69 VAL CA C 63.315 0.044 1 723 69 69 VAL CB C 31.259 0.010 1 724 69 69 VAL CG2 C 20.956 0.113 1 725 69 69 VAL N N 121.037 0.011 1 726 70 70 SER H H 8.556 0.008 1 727 70 70 SER HA H 4.453 0.004 1 728 70 70 SER HB2 H 3.579 0.004 2 729 70 70 SER HB3 H 3.822 0.009 2 730 70 70 SER C C 172.450 0.000 1 731 70 70 SER CA C 58.194 0.030 1 732 70 70 SER CB C 65.148 0.020 1 733 70 70 SER N N 123.071 0.066 1 734 71 71 ALA H H 7.884 0.007 1 735 71 71 ALA HA H 4.554 0.010 1 736 71 71 ALA HB H 1.213 0.018 1 737 71 71 ALA C C 175.018 0.000 1 738 71 71 ALA CA C 51.898 0.008 1 739 71 71 ALA CB C 21.560 0.044 1 740 71 71 ALA N N 127.000 0.071 1 741 72 72 MET H H 8.664 0.008 1 742 72 72 MET HA H 4.827 0.001 1 743 72 72 MET HB2 H 1.696 0.011 2 744 72 72 MET HB3 H 1.582 0.006 2 745 72 72 MET HE H 2.036 0.008 1 746 72 72 MET CA C 57.888 0.062 1 747 72 72 MET CB C 36.102 0.003 1 748 72 72 MET CE C 17.522 0.012 1 749 72 72 MET N N 120.240 0.015 1 750 73 73 PRO HA H 4.988 0.011 1 751 73 73 PRO HB2 H 2.669 0.006 1 752 73 73 PRO HB3 H 2.674 0.000 1 753 73 73 PRO C C 175.162 0.000 1 754 73 73 PRO CA C 64.042 0.000 1 755 73 73 PRO CB C 35.151 0.000 1 756 74 74 THR H H 7.490 0.013 1 757 74 74 THR HA H 4.995 0.015 1 758 74 74 THR HB H 3.731 0.010 1 759 74 74 THR HG2 H 0.952 0.019 1 760 74 74 THR C C 170.891 0.000 1 761 74 74 THR CA C 63.926 0.153 1 762 74 74 THR CB C 73.856 0.077 1 763 74 74 THR CG2 C 22.443 0.019 1 764 74 74 THR N N 114.942 0.031 1 765 75 75 LEU H H 9.427 0.013 1 766 75 75 LEU HA H 5.493 0.015 1 767 75 75 LEU HB3 H 1.588 0.011 1 768 75 75 LEU HD1 H 0.877 0.036 2 769 75 75 LEU HD2 H 0.909 0.010 2 770 75 75 LEU C C 174.331 0.000 1 771 75 75 LEU CA C 53.852 0.069 1 772 75 75 LEU CB C 45.160 0.067 1 773 75 75 LEU CD1 C 24.576 0.029 2 774 75 75 LEU CD2 C 24.643 0.000 2 775 75 75 LEU N N 132.149 0.030 1 776 76 76 LEU H H 9.240 0.014 1 777 76 76 LEU HA H 4.932 0.017 1 778 76 76 LEU HB3 H 1.912 0.015 1 779 76 76 LEU HG H 1.553 0.016 1 780 76 76 LEU HD1 H 0.910 0.003 2 781 76 76 LEU HD2 H 0.811 0.011 2 782 76 76 LEU C C 173.732 0.000 1 783 76 76 LEU CA C 54.032 0.036 1 784 76 76 LEU CB C 46.726 0.021 1 785 76 76 LEU CG C 28.125 0.142 1 786 76 76 LEU CD1 C 24.614 0.015 2 787 76 76 LEU CD2 C 24.575 0.047 2 788 76 76 LEU N N 124.814 0.027 1 789 77 77 LEU H H 8.175 0.015 1 790 77 77 LEU HA H 5.251 0.009 1 791 77 77 LEU HB2 H 1.328 0.021 2 792 77 77 LEU HB3 H 1.256 0.010 2 793 77 77 LEU HG H 1.554 0.024 1 794 77 77 LEU HD1 H 0.545 0.013 2 795 77 77 LEU HD2 H 0.559 0.020 2 796 77 77 LEU C C 174.442 0.000 1 797 77 77 LEU CA C 55.087 0.069 1 798 77 77 LEU CB C 43.250 0.035 1 799 77 77 LEU CG C 28.884 0.191 1 800 77 77 LEU CD1 C 28.336 0.059 1 801 77 77 LEU CD2 C 28.360 0.025 1 802 77 77 LEU N N 123.770 0.017 1 803 78 78 PHE H H 9.742 0.013 1 804 78 78 PHE HA H 5.397 0.006 1 805 78 78 PHE HB2 H 2.792 0.016 2 806 78 78 PHE HB3 H 2.770 0.018 2 807 78 78 PHE HD1 H 6.786 0.013 1 808 78 78 PHE HD2 H 6.786 0.013 1 809 78 78 PHE HE1 H 7.247 0.017 1 810 78 78 PHE HE2 H 7.247 0.017 1 811 78 78 PHE C C 173.920 0.000 1 812 78 78 PHE CA C 56.867 0.033 1 813 78 78 PHE CB C 44.858 0.029 1 814 78 78 PHE CD1 C 131.957 0.000 1 815 78 78 PHE CD2 C 131.957 0.000 1 816 78 78 PHE CE1 C 132.518 0.000 1 817 78 78 PHE CE2 C 132.518 0.000 1 818 78 78 PHE N N 122.975 0.016 1 819 79 79 LYS H H 8.745 0.013 1 820 79 79 LYS HA H 4.817 0.016 1 821 79 79 LYS HB2 H 1.581 0.014 2 822 79 79 LYS HB3 H 1.657 0.017 2 823 79 79 LYS HG3 H 1.163 0.015 1 824 79 79 LYS HE3 H 2.964 0.000 1 825 79 79 LYS C C 177.194 0.000 1 826 79 79 LYS CA C 57.980 0.134 1 827 79 79 LYS CB C 37.031 0.123 1 828 79 79 LYS CG C 25.434 0.000 1 829 79 79 LYS CE C 42.365 0.000 1 830 79 79 LYS N N 118.164 0.028 1 831 80 80 ASN H H 8.893 0.012 1 832 80 80 ASN HA H 4.291 0.014 1 833 80 80 ASN HB2 H 3.052 0.013 2 834 80 80 ASN HB3 H 2.608 0.010 2 835 80 80 ASN HD21 H 7.354 0.002 1 836 80 80 ASN HD22 H 6.880 0.004 1 837 80 80 ASN C C 174.868 0.000 1 838 80 80 ASN CA C 54.925 0.026 1 839 80 80 ASN CB C 38.055 0.016 1 840 80 80 ASN N N 126.660 0.031 1 841 80 80 ASN ND2 N 112.252 0.021 1 842 81 81 GLY H H 8.639 0.016 1 843 81 81 GLY HA2 H 3.345 0.009 2 844 81 81 GLY HA3 H 4.094 0.020 2 845 81 81 GLY C C 172.724 0.000 1 846 81 81 GLY CA C 46.145 0.020 1 847 81 81 GLY N N 103.991 0.021 1 848 82 82 LYS H H 7.576 0.010 1 849 82 82 LYS HA H 4.937 0.007 1 850 82 82 LYS HB2 H 1.696 0.019 2 851 82 82 LYS HB3 H 1.785 0.001 2 852 82 82 LYS HG3 H 1.369 0.020 1 853 82 82 LYS HD2 H 1.731 0.005 2 854 82 82 LYS HD3 H 1.729 0.002 2 855 82 82 LYS HE3 H 3.001 0.004 1 856 82 82 LYS C C 174.364 0.000 1 857 82 82 LYS CA C 55.602 0.000 1 858 82 82 LYS CB C 35.830 0.136 1 859 82 82 LYS CG C 24.827 0.000 1 860 82 82 LYS CD C 28.753 0.094 1 861 82 82 LYS CE C 42.209 0.000 1 862 82 82 LYS N N 120.266 0.021 1 863 83 83 GLU H H 8.819 0.010 1 864 83 83 GLU HA H 3.867 0.027 1 865 83 83 GLU HB2 H 1.703 0.020 2 866 83 83 GLU HB3 H 1.704 0.024 2 867 83 83 GLU C C 176.728 0.000 1 868 83 83 GLU CA C 57.345 0.077 1 869 83 83 GLU CB C 30.927 0.001 1 870 83 83 GLU N N 126.445 0.030 1 871 84 84 VAL H H 9.258 0.013 1 872 84 84 VAL HA H 4.417 0.013 1 873 84 84 VAL HB H 2.096 0.016 1 874 84 84 VAL HG1 H 0.445 0.017 2 875 84 84 VAL HG2 H 0.839 0.021 2 876 84 84 VAL C C 175.128 0.000 1 877 84 84 VAL CA C 61.453 0.048 1 878 84 84 VAL CB C 33.692 0.068 1 879 84 84 VAL CG1 C 19.059 0.053 2 880 84 84 VAL CG2 C 21.892 0.077 2 881 84 84 VAL N N 123.147 0.043 1 882 85 85 ALA H H 7.573 0.015 1 883 85 85 ALA HA H 4.414 0.012 1 884 85 85 ALA HB H 1.255 0.018 1 885 85 85 ALA C C 173.291 0.000 1 886 85 85 ALA CA C 53.133 0.026 1 887 85 85 ALA CB C 22.544 0.140 1 888 85 85 ALA N N 122.281 0.016 1 889 86 86 LYS H H 8.014 0.022 1 890 86 86 LYS HA H 4.933 0.013 1 891 86 86 LYS HB2 H 1.652 0.027 2 892 86 86 LYS HB3 H 1.573 0.011 2 893 86 86 LYS HG2 H 0.953 0.036 2 894 86 86 LYS HG3 H 0.994 0.007 2 895 86 86 LYS HE3 H 2.822 0.006 1 896 86 86 LYS C C 174.506 0.000 1 897 86 86 LYS CA C 55.860 0.040 1 898 86 86 LYS CB C 35.979 0.060 1 899 86 86 LYS CG C 24.794 0.118 1 900 86 86 LYS CE C 42.480 0.017 1 901 86 86 LYS N N 120.704 0.196 1 902 87 87 VAL H H 9.186 0.019 1 903 87 87 VAL HA H 4.276 0.012 1 904 87 87 VAL HB H 1.882 0.015 1 905 87 87 VAL HG1 H 0.814 0.031 2 906 87 87 VAL HG2 H 0.684 0.045 2 907 87 87 VAL C C 174.002 0.000 1 908 87 87 VAL CA C 62.070 0.110 1 909 87 87 VAL CB C 34.958 0.023 1 910 87 87 VAL CG1 C 21.808 0.258 2 911 87 87 VAL CG2 C 20.884 0.022 2 912 87 87 VAL N N 126.817 0.032 1 913 88 88 VAL H H 9.026 0.007 1 914 88 88 VAL HA H 4.446 0.026 1 915 88 88 VAL HB H 1.911 0.014 1 916 88 88 VAL HG1 H 0.661 0.006 2 917 88 88 VAL HG2 H 0.892 0.015 2 918 88 88 VAL C C 175.594 0.000 1 919 88 88 VAL CA C 62.462 0.018 1 920 88 88 VAL CB C 33.275 0.010 1 921 88 88 VAL CG1 C 20.976 0.407 2 922 88 88 VAL CG2 C 21.181 0.054 2 923 88 88 VAL N N 129.683 0.019 1 924 89 89 GLY H H 8.298 0.011 1 925 89 89 GLY HA2 H 3.613 0.010 2 926 89 89 GLY HA3 H 4.474 0.016 2 927 89 89 GLY CA C 44.014 0.020 1 928 89 89 GLY N N 114.918 0.035 1 929 90 90 ALA HA H 4.227 0.007 1 930 90 90 ALA HB H 1.244 0.008 1 931 90 90 ALA C C 174.279 0.000 1 932 90 90 ALA CA C 50.915 0.062 1 933 90 90 ALA CB C 18.480 0.063 1 934 91 91 ASN H H 7.360 0.016 1 935 91 91 ASN HA H 5.114 0.008 1 936 91 91 ASN HB2 H 2.589 0.014 2 937 91 91 ASN HB3 H 2.881 0.008 2 938 91 91 ASN HD21 H 7.711 0.003 1 939 91 91 ASN HD22 H 7.067 0.005 1 940 91 91 ASN CA C 50.500 0.033 1 941 91 91 ASN CB C 39.514 0.066 1 942 91 91 ASN N N 121.022 0.007 1 943 91 91 ASN ND2 N 113.545 0.027 1 944 92 92 PRO HA H 4.116 0.022 1 945 92 92 PRO HG3 H 1.892 0.021 1 946 92 92 PRO HD2 H 3.814 0.012 2 947 92 92 PRO HD3 H 3.995 0.002 2 948 92 92 PRO CA C 63.392 0.023 1 949 92 92 PRO CG C 27.764 0.317 1 950 92 92 PRO CD C 51.213 0.018 1 951 93 93 ALA HA H 4.074 0.026 1 952 93 93 ALA HB H 1.391 0.024 1 953 93 93 ALA C C 179.673 0.000 1 954 93 93 ALA CA C 55.353 0.602 1 955 93 93 ALA CB C 18.455 0.023 1 956 94 94 ALA H H 7.228 0.009 1 957 94 94 ALA HA H 4.064 0.021 1 958 94 94 ALA HB H 1.374 0.007 1 959 94 94 ALA C C 180.373 0.000 1 960 94 94 ALA CA C 55.418 0.316 1 961 94 94 ALA CB C 19.268 0.026 1 962 94 94 ALA N N 121.514 0.010 1 963 95 95 ILE H H 7.738 0.013 1 964 95 95 ILE HA H 3.358 0.009 1 965 95 95 ILE HB H 1.898 0.020 1 966 95 95 ILE HG13 H 0.847 0.032 1 967 95 95 ILE HG2 H 0.750 0.015 1 968 95 95 ILE HD1 H 0.766 0.010 1 969 95 95 ILE C C 175.639 0.000 1 970 95 95 ILE CA C 66.564 0.044 1 971 95 95 ILE CB C 38.854 0.070 1 972 95 95 ILE CG1 C 22.378 0.197 1 973 95 95 ILE CG2 C 18.293 0.037 1 974 95 95 ILE CD1 C 21.894 0.005 1 975 95 95 ILE N N 120.330 0.023 1 976 96 96 LYS H H 8.087 0.014 1 977 96 96 LYS HA H 3.144 0.014 1 978 96 96 LYS HB3 H 1.712 0.013 1 979 96 96 LYS HG2 H 1.167 0.011 2 980 96 96 LYS HG3 H 1.229 0.022 2 981 96 96 LYS HD2 H 1.543 0.000 2 982 96 96 LYS HD3 H 1.633 0.015 2 983 96 96 LYS HE3 H 2.807 0.000 1 984 96 96 LYS C C 177.288 0.000 1 985 96 96 LYS CA C 60.420 0.063 1 986 96 96 LYS CB C 32.612 0.000 1 987 96 96 LYS CG C 23.528 0.098 1 988 96 96 LYS CD C 30.282 0.003 1 989 96 96 LYS CE C 42.335 0.000 1 990 96 96 LYS N N 119.846 0.025 1 991 97 97 GLN H H 7.700 0.010 1 992 97 97 GLN HA H 3.848 0.011 1 993 97 97 GLN HB2 H 1.975 0.032 2 994 97 97 GLN HB3 H 2.021 0.020 2 995 97 97 GLN HE21 H 6.732 0.006 1 996 97 97 GLN HE22 H 7.352 0.011 1 997 97 97 GLN C C 177.461 0.000 1 998 97 97 GLN CA C 59.069 0.047 1 999 97 97 GLN CB C 28.799 0.140 1 1000 97 97 GLN N N 116.484 0.014 1 1001 97 97 GLN NE2 N 112.403 0.048 1 1002 98 98 ALA H H 7.456 0.017 1 1003 98 98 ALA HA H 3.921 0.008 1 1004 98 98 ALA HB H 1.151 0.009 1 1005 98 98 ALA C C 174.452 0.000 1 1006 98 98 ALA CA C 55.207 0.018 1 1007 98 98 ALA CB C 18.356 0.024 1 1008 98 98 ALA N N 121.852 0.114 1 1009 99 99 ILE H H 7.692 0.022 1 1010 99 99 ILE HA H 3.037 0.014 1 1011 99 99 ILE HB H 1.126 0.016 1 1012 99 99 ILE HG13 H 0.407 0.019 1 1013 99 99 ILE HG2 H 0.530 0.016 1 1014 99 99 ILE HD1 H -0.150 0.014 1 1015 99 99 ILE C C 176.476 0.000 1 1016 99 99 ILE CA C 65.925 0.028 1 1017 99 99 ILE CB C 38.622 0.024 1 1018 99 99 ILE CG1 C 29.267 0.007 1 1019 99 99 ILE CG2 C 15.202 0.019 1 1020 99 99 ILE CD1 C 16.372 0.064 1 1021 99 99 ILE N N 118.810 0.085 1 1022 100 100 ALA H H 8.164 0.024 1 1023 100 100 ALA HA H 3.713 0.017 1 1024 100 100 ALA HB H 1.336 0.017 1 1025 100 100 ALA C C 179.910 0.000 1 1026 100 100 ALA CA C 55.491 0.008 1 1027 100 100 ALA CB C 18.656 0.050 1 1028 100 100 ALA N N 120.478 0.012 1 1029 101 101 ALA H H 7.649 0.020 1 1030 101 101 ALA HA H 4.084 0.011 1 1031 101 101 ALA HB H 1.311 0.022 1 1032 101 101 ALA C C 177.705 0.000 1 1033 101 101 ALA CA C 54.113 0.075 1 1034 101 101 ALA CB C 19.576 0.027 1 1035 101 101 ALA N N 116.616 0.066 1 1036 102 102 ASN H H 7.110 0.012 1 1037 102 102 ASN HA H 4.753 0.022 1 1038 102 102 ASN HB2 H 2.509 0.008 2 1039 102 102 ASN HB3 H 2.147 0.017 2 1040 102 102 ASN HD21 H 7.107 0.012 1 1041 102 102 ASN HD22 H 8.110 0.001 1 1042 102 102 ASN C C 172.210 0.000 1 1043 102 102 ASN CA C 54.809 0.190 1 1044 102 102 ASN CB C 43.388 0.023 1 1045 102 102 ASN N N 114.293 0.014 1 1046 102 102 ASN ND2 N 116.939 0.023 1 1047 103 103 ALA H H 7.466 0.007 1 1048 103 103 ALA HA H 3.919 0.010 1 1049 103 103 ALA HB H 1.163 0.015 1 1050 103 103 ALA CA C 55.185 0.021 1 1051 103 103 ALA CB C 19.377 0.028 1 1052 103 103 ALA N N 130.232 0.018 1 stop_ save_