data_27947 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments of oxidized (cysteine sulfinic acid 106) human DJ-1 ; _BMRB_accession_number 27947 _BMRB_flat_file_name bmr27947.str _Entry_type original _Submission_date 2019-06-17 _Accession_date 2019-06-17 _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 Luchinat Enrico . . 2 Barbieri Letizia . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 176 "13C chemical shifts" 540 "15N chemical shifts" 176 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-12-04 update BMRB 'update entry citation' 2019-08-26 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27943 'reduced (cysteine sulfinic acid 106) human DJ-1' stop_ _Original_release_date 2019-06-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone resonance assignment of human DJ-1 in the reduced state and in the cysteine sulfinic acid state ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31377986 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Barbieri Letizia . . 2 Luchinat Enrico . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 13 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 371 _Page_last 376 _Year 2019 _Details . loop_ _Keyword Cys106 DJ-1 'cysteine sulfinic acid' deglycase oxidation stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'DJ-1 dimer oxidized' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DJ-1 monomer oxidized, 1' $DJ-1 'DJ-1 monomer oxidized, 2' $DJ-1 stop_ _System_molecular_weight 39757.88 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'DJ-1 monomer oxidized, 1' 1 'DJ-1 monomer oxidized, 2' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DJ-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DJ-1 _Molecular_mass 19878.94 _Mol_thiol_state 'all free' loop_ _Biological_function deglycase stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 189 _Mol_residue_sequence ; SASKRALVILAKGAEEMETV IPVDVMRRAGIKVTVAGLAG KDPVQCSRDVVICPDASLED AKKEGPYDVVVLPGGNLGAQ NLSESAAVKEILKEQENRKG LIAAIXAGPTALLAHEIGFG SKVTTHPLAKDKMMNGGHYT YSENRVEKDGLILTSRGPGT SFEFALAIVEALNGKEVAAQ VKAPLVLKD ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ALA 3 SER 4 LYS 5 ARG 6 ALA 7 LEU 8 VAL 9 ILE 10 LEU 11 ALA 12 LYS 13 GLY 14 ALA 15 GLU 16 GLU 17 MET 18 GLU 19 THR 20 VAL 21 ILE 22 PRO 23 VAL 24 ASP 25 VAL 26 MET 27 ARG 28 ARG 29 ALA 30 GLY 31 ILE 32 LYS 33 VAL 34 THR 35 VAL 36 ALA 37 GLY 38 LEU 39 ALA 40 GLY 41 LYS 42 ASP 43 PRO 44 VAL 45 GLN 46 CYS 47 SER 48 ARG 49 ASP 50 VAL 51 VAL 52 ILE 53 CYS 54 PRO 55 ASP 56 ALA 57 SER 58 LEU 59 GLU 60 ASP 61 ALA 62 LYS 63 LYS 64 GLU 65 GLY 66 PRO 67 TYR 68 ASP 69 VAL 70 VAL 71 VAL 72 LEU 73 PRO 74 GLY 75 GLY 76 ASN 77 LEU 78 GLY 79 ALA 80 GLN 81 ASN 82 LEU 83 SER 84 GLU 85 SER 86 ALA 87 ALA 88 VAL 89 LYS 90 GLU 91 ILE 92 LEU 93 LYS 94 GLU 95 GLN 96 GLU 97 ASN 98 ARG 99 LYS 100 GLY 101 LEU 102 ILE 103 ALA 104 ALA 105 ILE 106 CSD 107 ALA 108 GLY 109 PRO 110 THR 111 ALA 112 LEU 113 LEU 114 ALA 115 HIS 116 GLU 117 ILE 118 GLY 119 PHE 120 GLY 121 SER 122 LYS 123 VAL 124 THR 125 THR 126 HIS 127 PRO 128 LEU 129 ALA 130 LYS 131 ASP 132 LYS 133 MET 134 MET 135 ASN 136 GLY 137 GLY 138 HIS 139 TYR 140 THR 141 TYR 142 SER 143 GLU 144 ASN 145 ARG 146 VAL 147 GLU 148 LYS 149 ASP 150 GLY 151 LEU 152 ILE 153 LEU 154 THR 155 SER 156 ARG 157 GLY 158 PRO 159 GLY 160 THR 161 SER 162 PHE 163 GLU 164 PHE 165 ALA 166 LEU 167 ALA 168 ILE 169 VAL 170 GLU 171 ALA 172 LEU 173 ASN 174 GLY 175 LYS 176 GLU 177 VAL 178 ALA 179 ALA 180 GLN 181 VAL 182 LYS 183 ALA 184 PRO 185 LEU 186 VAL 187 LEU 188 LYS 189 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 GB D61380 DJ-1 . . . . . stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_CSD _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 3-SULFINOALANINE _BMRB_code CSD _PDB_code CSD _Standard_residue_derivative . _Molecular_mass 153.157 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? SG SG S . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? OD1 OD1 O . 0 . ? OD2 OD2 O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? HD2 HD2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB SG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB SG OD1 ? ? SING SG OD2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING OD2 HD2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $DJ-1 Human 9606 Eukaryota Metazoa Homo sapiens PARK7 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 $DJ-1 'recombinant technology' . Escherichia coli 'BL21(DE3) Gold' pET15b 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 $DJ-1 410 uM '[U-13C; U-15N]' DTT 5 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.9.1.7 loop_ _Vendor _Address _Electronic_address 'Fred Damberger, Rochus Keller' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 950 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance NEO' _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 pH pressure 1 . atm temperature 310 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details '13C and 15N chemical shifts were referenced by indirect referencing (Wishart et al. 1995)' 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 cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 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 'Backbone 1H, 13C, 15N resonance assignment of oxidized DJ-1' loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D CBCA(CO)NH' 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 'DJ-1 monomer oxidized, 1' _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 SER H H 8.289 0.020 1 2 3 3 SER C C 174.563 0.3 1 3 3 3 SER CA C 58.694 0.3 1 4 3 3 SER CB C 64.216 0.3 1 5 3 3 SER N N 116.223 0.3 1 6 4 4 LYS H H 8.711 0.020 1 7 4 4 LYS C C 175.803 0.3 1 8 4 4 LYS CA C 54.731 0.3 1 9 4 4 LYS CB C 34.084 0.3 1 10 4 4 LYS N N 122.982 0.3 1 11 5 5 ARG H H 9.816 0.020 1 12 5 5 ARG C C 175.591 0.3 1 13 5 5 ARG CA C 54.928 0.3 1 14 5 5 ARG CB C 35.359 0.3 1 15 5 5 ARG N N 119.561 0.3 1 16 6 6 ALA H H 9.189 0.020 1 17 6 6 ALA C C 173.989 0.3 1 18 6 6 ALA CA C 49.744 0.3 1 19 6 6 ALA CB C 26.056 0.3 1 20 6 6 ALA N N 123.561 0.3 1 21 7 7 LEU H H 8.206 0.020 1 22 7 7 LEU C C 174.477 0.3 1 23 7 7 LEU CA C 52.771 0.3 1 24 7 7 LEU CB C 43.278 0.3 1 25 7 7 LEU N N 124.214 0.3 1 26 8 8 VAL H H 8.742 0.020 1 27 8 8 VAL C C 174.241 0.3 1 28 8 8 VAL CA C 60.690 0.3 1 29 8 8 VAL CB C 33.460 0.3 1 30 8 8 VAL N N 127.500 0.3 1 31 9 9 ILE H H 7.563 0.020 1 32 9 9 ILE C C 173.046 0.3 1 33 9 9 ILE CA C 62.560 0.3 1 34 9 9 ILE CB C 37.691 0.3 1 35 9 9 ILE N N 125.540 0.3 1 36 10 10 LEU H H 9.055 0.020 1 37 10 10 LEU C C 173.162 0.3 1 38 10 10 LEU CA C 53.884 0.3 1 39 10 10 LEU CB C 44.770 0.3 1 40 10 10 LEU N N 130.499 0.3 1 41 11 11 ALA H H 9.484 0.020 1 42 11 11 ALA C C 174.911 0.3 1 43 11 11 ALA CA C 49.101 0.3 1 44 11 11 ALA CB C 23.805 0.3 1 45 11 11 ALA N N 134.078 0.3 1 46 12 12 LYS H H 8.643 0.020 1 47 12 12 LYS C C 176.876 0.3 1 48 12 12 LYS CA C 58.262 0.3 1 49 12 12 LYS CB C 32.430 0.3 1 50 12 12 LYS N N 120.421 0.3 1 51 13 13 GLY H H 8.485 0.020 1 52 13 13 GLY C C 175.510 0.3 1 53 13 13 GLY CA C 44.976 0.3 1 54 13 13 GLY N N 108.194 0.3 1 55 14 14 ALA H H 8.178 0.020 1 56 14 14 ALA C C 176.679 0.3 1 57 14 14 ALA CA C 52.254 0.3 1 58 14 14 ALA CB C 20.333 0.3 1 59 14 14 ALA N N 123.760 0.3 1 60 15 15 GLU H H 7.536 0.020 1 61 15 15 GLU C C 179.324 0.3 1 62 15 15 GLU CA C 56.912 0.3 1 63 15 15 GLU CB C 29.784 0.3 1 64 15 15 GLU N N 125.670 0.3 1 65 16 16 GLU C C 180.902 0.3 1 66 16 16 GLU CA C 59.289 0.3 1 67 16 16 GLU CB C 27.100 0.3 1 68 17 17 MET H H 9.721 0.020 1 69 17 17 MET C C 177.682 0.3 1 70 17 17 MET CA C 61.377 0.3 1 71 17 17 MET CB C 33.826 0.3 1 72 17 17 MET N N 123.146 0.3 1 73 18 18 GLU H H 7.131 0.020 1 74 18 18 GLU C C 173.500 0.3 1 75 18 18 GLU CA C 56.367 0.3 1 76 18 18 GLU CB C 28.077 0.3 1 77 18 18 GLU N N 114.805 0.3 1 78 19 19 THR H H 7.189 0.020 1 79 19 19 THR C C 175.304 0.3 1 80 19 19 THR CA C 65.669 0.3 1 81 19 19 THR CB C 68.624 0.3 1 82 19 19 THR N N 111.849 0.3 1 83 20 20 VAL H H 8.165 0.020 1 84 20 20 VAL C C 176.342 0.3 1 85 20 20 VAL CA C 67.286 0.3 1 86 20 20 VAL CB C 32.226 0.3 1 87 20 20 VAL N N 116.578 0.3 1 88 21 21 ILE H H 8.142 0.020 1 89 21 21 ILE C C 174.524 0.3 1 90 21 21 ILE CA C 66.906 0.3 1 91 21 21 ILE CB C 35.334 0.3 1 92 21 21 ILE N N 116.614 0.3 1 93 22 22 PRO C C 177.506 0.3 1 94 22 22 PRO CA C 66.084 0.3 1 95 22 22 PRO CB C 30.301 0.3 1 96 23 23 VAL H H 7.048 0.020 1 97 23 23 VAL C C 175.712 0.3 1 98 23 23 VAL CA C 68.054 0.3 1 99 23 23 VAL CB C 31.982 0.3 1 100 23 23 VAL N N 115.100 0.3 1 101 24 24 ASP H H 8.271 0.020 1 102 24 24 ASP C C 176.302 0.3 1 103 24 24 ASP CA C 56.693 0.3 1 104 24 24 ASP CB C 38.925 0.3 1 105 24 24 ASP N N 116.922 0.3 1 106 25 25 VAL H H 8.477 0.020 1 107 25 25 VAL C C 177.062 0.3 1 108 25 25 VAL CA C 68.017 0.3 1 109 25 25 VAL CB C 31.412 0.3 1 110 25 25 VAL N N 115.316 0.3 1 111 26 26 MET H H 8.331 0.020 1 112 26 26 MET C C 178.398 0.3 1 113 26 26 MET CA C 61.199 0.3 1 114 26 26 MET CB C 34.152 0.3 1 115 26 26 MET N N 114.150 0.3 1 116 27 27 ARG H H 8.279 0.020 1 117 27 27 ARG C C 182.152 0.3 1 118 27 27 ARG CA C 61.064 0.3 1 119 27 27 ARG CB C 29.595 0.3 1 120 27 27 ARG N N 119.981 0.3 1 121 28 28 ARG H H 8.879 0.020 1 122 28 28 ARG C C 177.657 0.3 1 123 28 28 ARG CA C 59.599 0.3 1 124 28 28 ARG CB C 30.002 0.3 1 125 28 28 ARG N N 122.422 0.3 1 126 29 29 ALA H H 7.421 0.020 1 127 29 29 ALA C C 176.332 0.3 1 128 29 29 ALA CA C 51.696 0.3 1 129 29 29 ALA CB C 21.079 0.3 1 130 29 29 ALA N N 118.847 0.3 1 131 30 30 GLY H H 7.818 0.020 1 132 30 30 GLY C C 174.896 0.3 1 133 30 30 GLY CA C 45.354 0.3 1 134 30 30 GLY N N 105.535 0.3 1 135 31 31 ILE H H 7.645 0.020 1 136 31 31 ILE C C 175.762 0.3 1 137 31 31 ILE CA C 61.261 0.3 1 138 31 31 ILE CB C 38.383 0.3 1 139 31 31 ILE N N 122.962 0.3 1 140 32 32 LYS H H 8.575 0.020 1 141 32 32 LYS C C 175.722 0.3 1 142 32 32 LYS CA C 55.604 0.3 1 143 32 32 LYS CB C 31.846 0.3 1 144 32 32 LYS N N 128.633 0.3 1 145 33 33 VAL H H 9.445 0.020 1 146 33 33 VAL C C 175.561 0.3 1 147 33 33 VAL CA C 60.820 0.3 1 148 33 33 VAL CB C 33.392 0.3 1 149 33 33 VAL N N 130.945 0.3 1 150 34 34 THR H H 9.077 0.020 1 151 34 34 THR C C 172.759 0.3 1 152 34 34 THR CA C 61.849 0.3 1 153 34 34 THR CB C 70.399 0.3 1 154 34 34 THR N N 126.085 0.3 1 155 35 35 VAL H H 10.088 0.020 1 156 35 35 VAL C C 174.367 0.3 1 157 35 35 VAL CA C 62.203 0.3 1 158 35 35 VAL CB C 30.545 0.3 1 159 35 35 VAL N N 131.107 0.3 1 160 36 36 ALA H H 9.163 0.020 1 161 36 36 ALA C C 176.473 0.3 1 162 36 36 ALA CA C 48.894 0.3 1 163 36 36 ALA CB C 22.300 0.3 1 164 36 36 ALA N N 132.195 0.3 1 165 37 37 GLY H H 9.078 0.020 1 166 37 37 GLY C C 174.624 0.3 1 167 37 37 GLY CA C 44.357 0.3 1 168 37 37 GLY N N 110.082 0.3 1 169 38 38 LEU H H 8.387 0.020 1 170 38 38 LEU C C 177.193 0.3 1 171 38 38 LEU CA C 58.639 0.3 1 172 38 38 LEU CB C 43.237 0.3 1 173 38 38 LEU N N 129.844 0.3 1 174 39 39 ALA H H 8.694 0.020 1 175 39 39 ALA C C 176.579 0.3 1 176 39 39 ALA CA C 51.473 0.3 1 177 39 39 ALA CB C 19.127 0.3 1 178 39 39 ALA N N 118.181 0.3 1 179 40 40 GLY H H 7.348 0.020 1 180 40 40 GLY C C 173.051 0.3 1 181 40 40 GLY CA C 44.840 0.3 1 182 40 40 GLY N N 105.424 0.3 1 183 41 41 LYS H H 8.755 0.020 1 184 41 41 LYS C C 175.052 0.3 1 185 41 41 LYS CA C 55.738 0.3 1 186 41 41 LYS CB C 33.148 0.3 1 187 41 41 LYS N N 120.266 0.3 1 188 42 42 ASP H H 7.723 0.020 1 189 42 42 ASP C C 172.924 0.3 1 190 42 42 ASP CA C 53.618 0.3 1 191 42 42 ASP CB C 39.034 0.3 1 192 42 42 ASP N N 119.327 0.3 1 193 43 43 PRO C C 175.954 0.3 1 194 43 43 PRO CA C 63.734 0.3 1 195 43 43 PRO CB C 32.633 0.3 1 196 44 44 VAL H H 8.802 0.020 1 197 44 44 VAL C C 173.933 0.3 1 198 44 44 VAL CA C 62.128 0.3 1 199 44 44 VAL CB C 34.396 0.3 1 200 44 44 VAL N N 124.644 0.3 1 201 45 45 GLN H H 8.718 0.020 1 202 45 45 GLN C C 175.778 0.3 1 203 45 45 GLN CA C 56.125 0.3 1 204 45 45 GLN CB C 28.782 0.3 1 205 45 45 GLN N N 127.780 0.3 1 206 46 46 CYS H H 8.791 0.020 1 207 46 46 CYS C C 174.704 0.3 1 208 46 46 CYS CA C 61.704 0.3 1 209 46 46 CYS CB C 28.009 0.3 1 210 46 46 CYS N N 126.840 0.3 1 211 47 47 SER H H 9.078 0.020 1 212 47 47 SER C C 174.805 0.3 1 213 47 47 SER CA C 62.262 0.3 1 214 47 47 SER CB C 63.324 0.3 1 215 47 47 SER N N 118.669 0.3 1 216 48 48 ARG H H 10.656 0.020 1 217 48 48 ARG C C 174.190 0.3 1 218 48 48 ARG CA C 55.493 0.3 1 219 48 48 ARG CB C 27.751 0.3 1 220 48 48 ARG N N 129.999 0.3 1 221 49 49 ASP H H 7.690 0.020 1 222 49 49 ASP C C 176.256 0.3 1 223 49 49 ASP CA C 56.670 0.3 1 224 49 49 ASP CB C 38.491 0.3 1 225 49 49 ASP N N 108.940 0.3 1 226 50 50 VAL H H 7.775 0.020 1 227 50 50 VAL C C 174.286 0.3 1 228 50 50 VAL CA C 64.295 0.3 1 229 50 50 VAL CB C 30.789 0.3 1 230 50 50 VAL N N 122.052 0.3 1 231 51 51 VAL H H 9.189 0.020 1 232 51 51 VAL C C 175.384 0.3 1 233 51 51 VAL CA C 61.431 0.3 1 234 51 51 VAL CB C 33.040 0.3 1 235 51 51 VAL N N 131.365 0.3 1 236 52 52 ILE H H 8.241 0.020 1 237 52 52 ILE C C 176.140 0.3 1 238 52 52 ILE CA C 58.719 0.3 1 239 52 52 ILE CB C 41.854 0.3 1 240 52 52 ILE N N 126.575 0.3 1 241 53 53 CYS H H 8.525 0.020 1 242 53 53 CYS C C 173.004 0.3 1 243 53 53 CYS CA C 56.847 0.3 1 244 53 53 CYS CB C 27.614 0.3 1 245 53 53 CYS N N 126.233 0.3 1 246 54 54 PRO C C 174.770 0.3 1 247 54 54 PRO CA C 62.644 0.3 1 248 54 54 PRO CB C 32.850 0.3 1 249 55 55 ASP H H 8.933 0.020 1 250 55 55 ASP C C 176.281 0.3 1 251 55 55 ASP CA C 56.903 0.3 1 252 55 55 ASP CB C 42.858 0.3 1 253 55 55 ASP N N 119.254 0.3 1 254 56 56 ALA H H 7.730 0.020 1 255 56 56 ALA C C 176.523 0.3 1 256 56 56 ALA CA C 50.605 0.3 1 257 56 56 ALA CB C 23.385 0.3 1 258 56 56 ALA N N 116.378 0.3 1 259 57 57 SER H H 9.359 0.020 1 260 57 57 SER C C 174.815 0.3 1 261 57 57 SER CA C 57.101 0.3 1 262 57 57 SER CB C 64.426 0.3 1 263 57 57 SER N N 116.237 0.3 1 264 58 58 LEU H H 8.634 0.020 1 265 58 58 LEU C C 177.239 0.3 1 266 58 58 LEU CA C 58.260 0.3 1 267 58 58 LEU CB C 41.529 0.3 1 268 58 58 LEU N N 124.265 0.3 1 269 59 59 GLU H H 8.276 0.020 1 270 59 59 GLU C C 178.146 0.3 1 271 59 59 GLU CA C 59.669 0.3 1 272 59 59 GLU CB C 29.378 0.3 1 273 59 59 GLU N N 117.820 0.3 1 274 60 60 ASP H H 7.538 0.020 1 275 60 60 ASP C C 179.249 0.3 1 276 60 60 ASP CA C 56.791 0.3 1 277 60 60 ASP CB C 40.146 0.3 1 278 60 60 ASP N N 117.937 0.3 1 279 61 61 ALA H H 8.619 0.020 1 280 61 61 ALA C C 182.333 0.3 1 281 61 61 ALA CA C 54.523 0.3 1 282 61 61 ALA CB C 18.828 0.3 1 283 61 61 ALA N N 122.186 0.3 1 284 62 62 LYS H H 8.818 0.020 1 285 62 62 LYS C C 177.652 0.3 1 286 62 62 LYS CA C 59.484 0.3 1 287 62 62 LYS CB C 32.145 0.3 1 288 62 62 LYS N N 120.605 0.3 1 289 63 63 LYS H H 7.209 0.020 1 290 63 63 LYS C C 176.947 0.3 1 291 63 63 LYS CA C 57.672 0.3 1 292 63 63 LYS CB C 32.687 0.3 1 293 63 63 LYS N N 117.251 0.3 1 294 64 64 GLU H H 7.166 0.020 1 295 64 64 GLU C C 175.747 0.3 1 296 64 64 GLU CA C 55.062 0.3 1 297 64 64 GLU CB C 29.921 0.3 1 298 64 64 GLU N N 116.567 0.3 1 299 65 65 GLY H H 7.228 0.020 1 300 65 65 GLY C C 171.524 0.3 1 301 65 65 GLY CA C 44.326 0.3 1 302 65 65 GLY N N 106.192 0.3 1 303 66 66 PRO C C 175.148 0.3 1 304 66 66 PRO CA C 62.164 0.3 1 305 66 66 PRO CB C 35.020 0.3 1 306 67 67 TYR H H 9.367 0.020 1 307 67 67 TYR C C 175.425 0.3 1 308 67 67 TYR CA C 57.926 0.3 1 309 67 67 TYR CB C 40.498 0.3 1 310 67 67 TYR N N 118.293 0.3 1 311 68 68 ASP H H 8.723 0.020 1 312 68 68 ASP C C 175.692 0.3 1 313 68 68 ASP CA C 57.247 0.3 1 314 68 68 ASP CB C 42.824 0.3 1 315 68 68 ASP N N 122.444 0.3 1 316 69 69 VAL H H 7.641 0.020 1 317 69 69 VAL C C 171.383 0.3 1 318 69 69 VAL CA C 59.252 0.3 1 319 69 69 VAL CB C 33.989 0.3 1 320 69 69 VAL N N 111.586 0.3 1 321 70 70 VAL H H 7.519 0.020 1 322 70 70 VAL C C 173.550 0.3 1 323 70 70 VAL CA C 61.149 0.3 1 324 70 70 VAL CB C 34.260 0.3 1 325 70 70 VAL N N 127.818 0.3 1 326 71 71 VAL H H 9.426 0.020 1 327 71 71 VAL C C 174.236 0.3 1 328 71 71 VAL CA C 60.901 0.3 1 329 71 71 VAL CB C 33.799 0.3 1 330 71 71 VAL N N 126.437 0.3 1 331 72 72 LEU H H 9.357 0.020 1 332 72 72 LEU C C 174.004 0.3 1 333 72 72 LEU CA C 50.611 0.3 1 334 72 72 LEU CB C 40.674 0.3 1 335 72 72 LEU N N 126.395 0.3 1 336 73 73 PRO C C 174.251 0.3 1 337 73 73 PRO CA C 61.734 0.3 1 338 73 73 PRO CB C 33.067 0.3 1 339 74 74 GLY H H 6.616 0.020 1 340 74 74 GLY C C 177.375 0.3 1 341 74 74 GLY CA C 45.119 0.3 1 342 74 74 GLY N N 104.886 0.3 1 343 75 75 GLY H H 8.761 0.020 1 344 75 75 GLY C C 177.414 0.3 1 345 75 75 GLY CA C 43.991 0.3 1 346 75 75 GLY N N 114.404 0.3 1 347 77 77 LEU H H 9.025 0.020 1 348 77 77 LEU C C 178.564 0.3 1 349 77 77 LEU CA C 57.331 0.3 1 350 77 77 LEU CB C 40.932 0.3 1 351 77 77 LEU N N 121.041 0.3 1 352 78 78 GLY H H 6.425 0.020 1 353 78 78 GLY C C 175.374 0.3 1 354 78 78 GLY CA C 48.157 0.3 1 355 78 78 GLY N N 105.664 0.3 1 356 79 79 ALA H H 8.165 0.020 1 357 79 79 ALA C C 180.197 0.3 1 358 79 79 ALA CA C 55.409 0.3 1 359 79 79 ALA CB C 18.367 0.3 1 360 79 79 ALA N N 120.824 0.3 1 361 80 80 GLN H H 7.861 0.020 1 362 80 80 GLN C C 178.111 0.3 1 363 80 80 GLN CA C 59.364 0.3 1 364 80 80 GLN CB C 28.077 0.3 1 365 80 80 GLN N N 122.066 0.3 1 366 81 81 ASN H H 8.232 0.020 1 367 81 81 ASN C C 179.305 0.3 1 368 81 81 ASN CA C 56.454 0.3 1 369 81 81 ASN CB C 38.220 0.3 1 370 81 81 ASN N N 117.850 0.3 1 371 82 82 LEU H H 8.534 0.020 1 372 82 82 LEU C C 179.985 0.3 1 373 82 82 LEU CA C 58.347 0.3 1 374 82 82 LEU CB C 42.939 0.3 1 375 82 82 LEU N N 118.802 0.3 1 376 83 83 SER H H 8.231 0.020 1 377 83 83 SER C C 172.815 0.3 1 378 83 83 SER CA C 62.554 0.3 1 379 83 83 SER CB C 63.226 0.3 1 380 83 83 SER N N 116.242 0.3 1 381 84 84 GLU H H 7.293 0.020 1 382 84 84 GLU C C 176.473 0.3 1 383 84 84 GLU CA C 56.302 0.3 1 384 84 84 GLU CB C 30.653 0.3 1 385 84 84 GLU N N 117.269 0.3 1 386 85 85 SER H H 6.873 0.020 1 387 85 85 SER C C 175.556 0.3 1 388 85 85 SER CA C 57.095 0.3 1 389 85 85 SER CB C 63.219 0.3 1 390 85 85 SER N N 111.713 0.3 1 391 86 86 ALA H H 9.062 0.020 1 392 86 86 ALA C C 179.522 0.3 1 393 86 86 ALA CA C 54.554 0.3 1 394 86 86 ALA CB C 18.116 0.3 1 395 86 86 ALA N N 134.058 0.3 1 396 87 87 ALA H H 7.849 0.020 1 397 87 87 ALA C C 180.358 0.3 1 398 87 87 ALA CA C 54.584 0.3 1 399 87 87 ALA CB C 18.523 0.3 1 400 87 87 ALA N N 121.454 0.3 1 401 88 88 VAL H H 7.505 0.020 1 402 88 88 VAL C C 176.569 0.3 1 403 88 88 VAL CA C 66.381 0.3 1 404 88 88 VAL CB C 31.107 0.3 1 405 88 88 VAL N N 118.413 0.3 1 406 89 89 LYS H H 7.014 0.020 1 407 89 89 LYS C C 177.249 0.3 1 408 89 89 LYS CA C 60.926 0.3 1 409 89 89 LYS CB C 31.324 0.3 1 410 89 89 LYS N N 120.530 0.3 1 411 90 90 GLU H H 7.452 0.020 1 412 90 90 GLU C C 179.547 0.3 1 413 90 90 GLU CA C 59.410 0.3 1 414 90 90 GLU CB C 29.860 0.3 1 415 90 90 GLU N N 115.099 0.3 1 416 91 91 ILE H H 7.659 0.020 1 417 91 91 ILE C C 178.559 0.3 1 418 91 91 ILE CA C 63.994 0.3 1 419 91 91 ILE CB C 38.376 0.3 1 420 91 91 ILE N N 119.221 0.3 1 421 92 92 LEU H H 8.523 0.020 1 422 92 92 LEU C C 178.428 0.3 1 423 92 92 LEU CA C 57.784 0.3 1 424 92 92 LEU CB C 42.064 0.3 1 425 92 92 LEU N N 119.463 0.3 1 426 93 93 LYS H H 8.665 0.020 1 427 93 93 LYS C C 179.673 0.3 1 428 93 93 LYS CA C 58.549 0.3 1 429 93 93 LYS CB C 31.812 0.3 1 430 93 93 LYS N N 119.783 0.3 1 431 94 94 GLU H H 7.954 0.020 1 432 94 94 GLU C C 178.665 0.3 1 433 94 94 GLU CA C 59.454 0.3 1 434 94 94 GLU CB C 29.453 0.3 1 435 94 94 GLU N N 119.645 0.3 1 436 95 95 GLN H H 8.172 0.020 1 437 95 95 GLN C C 178.287 0.3 1 438 95 95 GLN CA C 58.388 0.3 1 439 95 95 GLN CB C 27.799 0.3 1 440 95 95 GLN N N 120.862 0.3 1 441 96 96 GLU H H 8.662 0.020 1 442 96 96 GLU C C 180.534 0.3 1 443 96 96 GLU CA C 59.503 0.3 1 444 96 96 GLU CB C 30.239 0.3 1 445 96 96 GLU N N 119.951 0.3 1 446 97 97 ASN H H 8.389 0.020 1 447 97 97 ASN C C 176.886 0.3 1 448 97 97 ASN CA C 56.304 0.3 1 449 97 97 ASN CB C 38.769 0.3 1 450 97 97 ASN N N 119.104 0.3 1 451 98 98 ARG H H 8.026 0.020 1 452 98 98 ARG C C 175.329 0.3 1 453 98 98 ARG CA C 55.648 0.3 1 454 98 98 ARG CB C 30.389 0.3 1 455 98 98 ARG N N 116.374 0.3 1 456 99 99 LYS H H 7.914 0.020 1 457 99 99 LYS C C 175.808 0.3 1 458 99 99 LYS CA C 57.364 0.3 1 459 99 99 LYS CB C 28.273 0.3 1 460 99 99 LYS N N 115.844 0.3 1 461 100 100 GLY H H 8.345 0.020 1 462 100 100 GLY C C 171.847 0.3 1 463 100 100 GLY CA C 43.601 0.3 1 464 100 100 GLY N N 105.649 0.3 1 465 101 101 LEU H H 7.139 0.020 1 466 101 101 LEU C C 177.574 0.3 1 467 101 101 LEU CA C 56.004 0.3 1 468 101 101 LEU CB C 43.434 0.3 1 469 101 101 LEU N N 118.662 0.3 1 470 102 102 ILE H H 9.018 0.020 1 471 102 102 ILE C C 172.452 0.3 1 472 102 102 ILE CA C 61.657 0.3 1 473 102 102 ILE CB C 40.993 0.3 1 474 102 102 ILE N N 127.585 0.3 1 475 103 103 ALA H H 9.150 0.020 1 476 103 103 ALA C C 175.929 0.3 1 477 103 103 ALA CA C 48.664 0.3 1 478 103 103 ALA CB C 22.985 0.3 1 479 103 103 ALA N N 129.072 0.3 1 480 104 104 ALA H H 9.420 0.020 1 481 104 104 ALA C C 174.094 0.3 1 482 104 104 ALA CA C 50.524 0.3 1 483 104 104 ALA CB C 23.093 0.3 1 484 104 104 ALA N N 124.215 0.3 1 485 105 105 ILE H H 7.682 0.020 1 486 105 105 ILE C C 174.195 0.3 1 487 105 105 ILE CA C 57.479 0.3 1 488 105 105 ILE CB C 40.912 0.3 1 489 105 105 ILE N N 116.368 0.3 1 490 106 106 CSD H H 8.513 0.020 1 491 106 106 CSD C C 174.412 0.3 1 492 106 106 CSD CA C 55.235 0.3 1 493 106 106 CSD CB C 64.778 0.3 1 494 106 106 CSD N N 124.539 0.3 1 495 107 107 ALA H H 9.563 0.020 1 496 107 107 ALA C C 178.821 0.3 1 497 107 107 ALA CA C 52.195 0.3 1 498 107 107 ALA CB C 18.574 0.3 1 499 107 107 ALA N N 134.240 0.3 1 500 108 108 GLY H H 8.890 0.020 1 501 108 108 GLY C C 172.544 0.3 1 502 108 108 GLY CA C 48.975 0.3 1 503 108 108 GLY N N 112.150 0.3 1 504 109 109 PRO C C 176.770 0.3 1 505 109 109 PRO CA C 65.564 0.3 1 506 109 109 PRO CB C 30.904 0.3 1 507 110 110 THR H H 8.004 0.020 1 508 110 110 THR C C 176.901 0.3 1 509 110 110 THR CA C 65.389 0.3 1 510 110 110 THR CB C 68.548 0.3 1 511 110 110 THR N N 106.890 0.3 1 512 111 111 ALA H H 7.835 0.020 1 513 111 111 ALA C C 178.786 0.3 1 514 111 111 ALA CA C 54.219 0.3 1 515 111 111 ALA CB C 17.913 0.3 1 516 111 111 ALA N N 125.162 0.3 1 517 112 112 LEU H H 7.440 0.020 1 518 112 112 LEU C C 178.106 0.3 1 519 112 112 LEU CA C 57.777 0.3 1 520 112 112 LEU CB C 38.905 0.3 1 521 112 112 LEU N N 115.131 0.3 1 522 113 113 LEU H H 6.454 0.020 1 523 113 113 LEU C C 180.197 0.3 1 524 113 113 LEU CA C 58.242 0.3 1 525 113 113 LEU CB C 41.454 0.3 1 526 113 113 LEU N N 119.145 0.3 1 527 114 114 ALA H H 7.441 0.020 1 528 114 114 ALA C C 178.579 0.3 1 529 114 114 ALA CA C 54.814 0.3 1 530 114 114 ALA CB C 18.591 0.3 1 531 114 114 ALA N N 121.061 0.3 1 532 115 115 HIS H H 7.165 0.020 1 533 115 115 HIS C C 173.117 0.3 1 534 115 115 HIS CA C 54.914 0.3 1 535 115 115 HIS CB C 31.121 0.3 1 536 115 115 HIS N N 111.915 0.3 1 537 116 116 GLU H H 7.842 0.020 1 538 116 116 GLU C C 175.047 0.3 1 539 116 116 GLU CA C 56.463 0.3 1 540 116 116 GLU CB C 26.185 0.3 1 541 116 116 GLU N N 116.171 0.3 1 542 117 117 ILE H H 8.783 0.020 1 543 117 117 ILE C C 177.581 0.3 1 544 117 117 ILE CA C 57.169 0.3 1 545 117 117 ILE CB C 37.142 0.3 1 546 117 117 ILE N N 120.818 0.3 1 547 118 118 GLY H H 9.129 0.020 1 548 118 118 GLY C C 175.440 0.3 1 549 118 118 GLY CA C 47.104 0.3 1 550 118 118 GLY N N 116.035 0.3 1 551 119 119 PHE H H 8.655 0.020 1 552 119 119 PHE C C 177.768 0.3 1 553 119 119 PHE CA C 56.734 0.3 1 554 119 119 PHE CB C 35.433 0.3 1 555 119 119 PHE N N 120.908 0.3 1 556 120 120 GLY H H 9.156 0.020 1 557 120 120 GLY C C 175.258 0.3 1 558 120 120 GLY CA C 44.227 0.3 1 559 120 120 GLY N N 110.796 0.3 1 560 121 121 SER H H 8.090 0.020 1 561 121 121 SER C C 172.341 0.3 1 562 121 121 SER CA C 59.739 0.3 1 563 121 121 SER CB C 64.426 0.3 1 564 121 121 SER N N 117.003 0.3 1 565 122 122 LYS H H 9.919 0.020 1 566 122 122 LYS C C 176.160 0.3 1 567 122 122 LYS CA C 55.462 0.3 1 568 122 122 LYS CB C 33.162 0.3 1 569 122 122 LYS N N 125.998 0.3 1 570 123 123 VAL H H 8.509 0.020 1 571 123 123 VAL C C 172.336 0.3 1 572 123 123 VAL CA C 58.167 0.3 1 573 123 123 VAL CB C 36.606 0.3 1 574 123 123 VAL N N 114.683 0.3 1 575 124 124 THR H H 8.537 0.020 1 576 124 124 THR C C 172.580 0.3 1 577 124 124 THR CA C 60.120 0.3 1 578 124 124 THR CB C 71.376 0.3 1 579 124 124 THR N N 114.454 0.3 1 580 125 125 THR H H 7.662 0.020 1 581 125 125 THR C C 174.785 0.3 1 582 125 125 THR CA C 59.401 0.3 1 583 125 125 THR CB C 76.115 0.3 1 584 125 125 THR N N 105.162 0.3 1 585 126 126 HIS H H 7.782 0.020 1 586 126 126 HIS C C 178.224 0.3 1 587 126 126 HIS CA C 59.254 0.3 1 588 126 126 HIS CB C 31.184 0.3 1 589 126 126 HIS N N 121.620 0.3 1 590 127 127 PRO C C 178.322 0.3 1 591 127 127 PRO CA C 66.754 0.3 1 592 127 127 PRO CB C 32.204 0.3 1 593 128 128 LEU H H 10.928 0.020 1 594 128 128 LEU C C 177.864 0.3 1 595 128 128 LEU CA C 57.194 0.3 1 596 128 128 LEU CB C 41.074 0.3 1 597 128 128 LEU N N 119.064 0.3 1 598 129 129 ALA H H 8.105 0.020 1 599 129 129 ALA C C 175.536 0.3 1 600 129 129 ALA CA C 51.120 0.3 1 601 129 129 ALA CB C 19.276 0.3 1 602 129 129 ALA N N 120.257 0.3 1 603 130 130 LYS H H 6.932 0.020 1 604 130 130 LYS C C 176.851 0.3 1 605 130 130 LYS CA C 60.504 0.3 1 606 130 130 LYS CB C 32.938 0.3 1 607 130 130 LYS N N 121.044 0.3 1 608 131 131 ASP H H 8.265 0.020 1 609 131 131 ASP C C 179.113 0.3 1 610 131 131 ASP CA C 57.474 0.3 1 611 131 131 ASP CB C 39.529 0.3 1 612 131 131 ASP N N 116.528 0.3 1 613 132 132 LYS H H 7.786 0.020 1 614 132 132 LYS C C 178.287 0.3 1 615 132 132 LYS CA C 58.924 0.3 1 616 132 132 LYS CB C 32.423 0.3 1 617 132 132 LYS N N 119.744 0.3 1 618 133 133 MET H H 7.644 0.020 1 619 133 133 MET C C 176.100 0.3 1 620 133 133 MET CA C 56.134 0.3 1 621 133 133 MET CB C 34.077 0.3 1 622 133 133 MET N N 116.665 0.3 1 623 134 134 MET H H 7.705 0.020 1 624 134 134 MET C C 178.262 0.3 1 625 134 134 MET CA C 53.370 0.3 1 626 134 134 MET CB C 30.687 0.3 1 627 134 134 MET N N 110.063 0.3 1 628 135 135 ASN H H 7.326 0.020 1 629 135 135 ASN C C 177.113 0.3 1 630 135 135 ASN CA C 55.505 0.3 1 631 135 135 ASN CB C 38.579 0.3 1 632 135 135 ASN N N 122.697 0.3 1 633 136 136 GLY H H 9.129 0.020 1 634 136 136 GLY C C 174.351 0.3 1 635 136 136 GLY CA C 44.874 0.3 1 636 136 136 GLY N N 119.903 0.3 1 637 137 137 GLY H H 8.237 0.020 1 638 137 137 GLY C C 175.536 0.3 1 639 137 137 GLY CA C 47.437 0.3 1 640 137 137 GLY N N 107.836 0.3 1 641 138 138 HIS H H 8.625 0.020 1 642 138 138 HIS C C 171.681 0.3 1 643 138 138 HIS CA C 56.153 0.3 1 644 138 138 HIS CB C 27.866 0.3 1 645 138 138 HIS N N 115.683 0.3 1 646 139 139 TYR H H 7.116 0.020 1 647 139 139 TYR C C 174.649 0.3 1 648 139 139 TYR CA C 56.326 0.3 1 649 139 139 TYR CB C 43.651 0.3 1 650 139 139 TYR N N 113.674 0.3 1 651 140 140 THR H H 8.495 0.020 1 652 140 140 THR C C 172.618 0.3 1 653 140 140 THR CA C 61.905 0.3 1 654 140 140 THR CB C 70.514 0.3 1 655 140 140 THR N N 116.494 0.3 1 656 141 141 TYR H H 8.883 0.020 1 657 141 141 TYR C C 174.911 0.3 1 658 141 141 TYR CA C 59.864 0.3 1 659 141 141 TYR CB C 39.854 0.3 1 660 141 141 TYR N N 126.622 0.3 1 661 142 142 SER H H 7.769 0.020 1 662 142 142 SER C C 172.598 0.3 1 663 142 142 SER CA C 54.746 0.3 1 664 142 142 SER CB C 65.321 0.3 1 665 142 142 SER N N 122.088 0.3 1 666 143 143 GLU H H 8.486 0.020 1 667 143 143 GLU C C 175.561 0.3 1 668 143 143 GLU CA C 55.208 0.3 1 669 143 143 GLU CB C 29.412 0.3 1 670 143 143 GLU N N 122.331 0.3 1 671 144 144 ASN H H 7.848 0.020 1 672 144 144 ASN C C 174.019 0.3 1 673 144 144 ASN CA C 53.497 0.3 1 674 144 144 ASN CB C 38.579 0.3 1 675 144 144 ASN N N 119.658 0.3 1 676 145 145 ARG H H 8.127 0.020 1 677 145 145 ARG C C 177.833 0.3 1 678 145 145 ARG CA C 60.875 0.3 1 679 145 145 ARG CB C 31.094 0.3 1 680 145 145 ARG N N 116.680 0.3 1 681 146 146 VAL H H 7.747 0.020 1 682 146 146 VAL C C 172.694 0.3 1 683 146 146 VAL CA C 61.629 0.3 1 684 146 146 VAL CB C 34.999 0.3 1 685 146 146 VAL N N 117.276 0.3 1 686 147 147 GLU H H 9.169 0.020 1 687 147 147 GLU C C 172.910 0.3 1 688 147 147 GLU CA C 53.683 0.3 1 689 147 147 GLU CB C 33.074 0.3 1 690 147 147 GLU N N 127.614 0.3 1 691 148 148 LYS H H 8.764 0.020 1 692 148 148 LYS C C 174.225 0.3 1 693 148 148 LYS CA C 55.781 0.3 1 694 148 148 LYS CB C 35.135 0.3 1 695 148 148 LYS N N 127.944 0.3 1 696 149 149 ASP H H 8.783 0.020 1 697 149 149 ASP C C 176.387 0.3 1 698 149 149 ASP CA C 52.892 0.3 1 699 149 149 ASP CB C 42.783 0.3 1 700 149 149 ASP N N 128.413 0.3 1 701 150 150 GLY H H 8.801 0.020 1 702 150 150 GLY C C 174.493 0.3 1 703 150 150 GLY CA C 47.561 0.3 1 704 150 150 GLY N N 115.216 0.3 1 705 151 151 LEU H H 8.846 0.020 1 706 151 151 LEU C C 174.553 0.3 1 707 151 151 LEU CA C 54.755 0.3 1 708 151 151 LEU CB C 41.074 0.3 1 709 151 151 LEU N N 128.398 0.3 1 710 152 152 ILE H H 7.788 0.020 1 711 152 152 ILE C C 174.659 0.3 1 712 152 152 ILE CA C 59.324 0.3 1 713 152 152 ILE CB C 37.060 0.3 1 714 152 152 ILE N N 118.458 0.3 1 715 153 153 LEU H H 9.329 0.020 1 716 153 153 LEU C C 176.261 0.3 1 717 153 153 LEU CA C 54.129 0.3 1 718 153 153 LEU CB C 46.336 0.3 1 719 153 153 LEU N N 134.941 0.3 1 720 154 154 THR H H 9.740 0.020 1 721 154 154 THR C C 174.271 0.3 1 722 154 154 THR CA C 58.787 0.3 1 723 154 154 THR CB C 73.186 0.3 1 724 154 154 THR N N 115.472 0.3 1 725 155 155 SER H H 7.302 0.020 1 726 155 155 SER C C 175.994 0.3 1 727 155 155 SER CA C 56.159 0.3 1 728 155 155 SER CB C 65.524 0.3 1 729 155 155 SER N N 108.069 0.3 1 730 156 156 ARG H H 6.886 0.020 1 731 156 156 ARG C C 175.662 0.3 1 732 156 156 ARG CA C 62.376 0.3 1 733 156 156 ARG CB C 34.009 0.3 1 734 156 156 ARG N N 122.058 0.3 1 735 157 157 GLY H H 8.806 0.020 1 736 157 157 GLY C C 171.474 0.3 1 737 157 157 GLY CA C 46.904 0.3 1 738 157 157 GLY N N 102.533 0.3 1 739 158 158 PRO C C 179.678 0.3 1 740 158 158 PRO CA C 66.524 0.3 1 741 158 158 PRO CB C 33.223 0.3 1 742 159 159 GLY H H 9.548 0.020 1 743 159 159 GLY C C 174.402 0.3 1 744 159 159 GLY CA C 45.884 0.3 1 745 159 159 GLY N N 102.522 0.3 1 746 160 160 THR H H 7.974 0.020 1 747 160 160 THR C C 176.186 0.3 1 748 160 160 THR CA C 61.496 0.3 1 749 160 160 THR CB C 68.643 0.3 1 750 160 160 THR N N 109.593 0.3 1 751 161 161 SER H H 7.862 0.020 1 752 161 161 SER C C 176.312 0.3 1 753 161 161 SER CA C 64.533 0.3 1 754 161 161 SER CB C 65.795 0.3 1 755 161 161 SER N N 117.505 0.3 1 756 162 162 PHE H H 8.562 0.020 1 757 162 162 PHE C C 177.531 0.3 1 758 162 162 PHE CA C 63.690 0.3 1 759 162 162 PHE CB C 38.647 0.3 1 760 162 162 PHE N N 119.923 0.3 1 761 163 163 GLU H H 8.449 0.020 1 762 163 163 GLU C C 179.214 0.3 1 763 163 163 GLU CA C 60.145 0.3 1 764 163 163 GLU CB C 29.968 0.3 1 765 163 163 GLU N N 120.574 0.3 1 766 164 164 PHE H H 8.667 0.020 1 767 164 164 PHE C C 174.921 0.3 1 768 164 164 PHE CA C 59.897 0.3 1 769 164 164 PHE CB C 40.112 0.3 1 770 164 164 PHE N N 120.324 0.3 1 771 165 165 ALA H H 8.377 0.020 1 772 165 165 ALA C C 179.154 0.3 1 773 165 165 ALA CA C 55.198 0.3 1 774 165 165 ALA CB C 19.472 0.3 1 775 165 165 ALA N N 119.701 0.3 1 776 166 166 LEU H H 8.739 0.020 1 777 166 166 LEU C C 178.604 0.3 1 778 166 166 LEU CA C 57.789 0.3 1 779 166 166 LEU CB C 40.790 0.3 1 780 166 166 LEU N N 116.771 0.3 1 781 167 167 ALA H H 8.015 0.020 1 782 167 167 ALA C C 180.922 0.3 1 783 167 167 ALA CA C 54.938 0.3 1 784 167 167 ALA CB C 18.442 0.3 1 785 167 167 ALA N N 123.388 0.3 1 786 168 168 ILE H H 7.510 0.020 1 787 168 168 ILE C C 177.068 0.3 1 788 168 168 ILE CA C 66.083 0.3 1 789 168 168 ILE CB C 37.861 0.3 1 790 168 168 ILE N N 120.397 0.3 1 791 169 169 VAL H H 7.760 0.020 1 792 169 169 VAL C C 177.587 0.3 1 793 169 169 VAL CA C 67.397 0.3 1 794 169 169 VAL CB C 31.297 0.3 1 795 169 169 VAL N N 117.727 0.3 1 796 170 170 GLU H H 8.748 0.020 1 797 170 170 GLU C C 178.655 0.3 1 798 170 170 GLU CA C 59.277 0.3 1 799 170 170 GLU CB C 29.426 0.3 1 800 170 170 GLU N N 120.155 0.3 1 801 171 171 ALA H H 7.800 0.020 1 802 171 171 ALA C C 178.841 0.3 1 803 171 171 ALA CA C 54.640 0.3 1 804 171 171 ALA CB C 17.872 0.3 1 805 171 171 ALA N N 121.012 0.3 1 806 172 172 LEU H H 7.810 0.020 1 807 172 172 LEU C C 177.476 0.3 1 808 172 172 LEU CA C 57.070 0.3 1 809 172 172 LEU CB C 42.688 0.3 1 810 172 172 LEU N N 115.687 0.3 1 811 173 173 ASN H H 8.927 0.020 1 812 173 173 ASN C C 176.261 0.3 1 813 173 173 ASN CA C 53.091 0.3 1 814 173 173 ASN CB C 41.386 0.3 1 815 173 173 ASN N N 114.862 0.3 1 816 174 174 GLY H H 7.911 0.020 1 817 174 174 GLY C C 174.170 0.3 1 818 174 174 GLY CA C 44.964 0.3 1 819 174 174 GLY N N 110.341 0.3 1 820 175 175 LYS H H 8.631 0.020 1 821 175 175 LYS C C 178.685 0.3 1 822 175 175 LYS CA C 59.959 0.3 1 823 175 175 LYS CB C 33.060 0.3 1 824 175 175 LYS N N 118.309 0.3 1 825 176 176 GLU H H 8.760 0.020 1 826 176 176 GLU C C 179.436 0.3 1 827 176 176 GLU CA C 60.058 0.3 1 828 176 176 GLU CB C 28.422 0.3 1 829 176 176 GLU N N 121.155 0.3 1 830 177 177 VAL H H 7.969 0.020 1 831 177 177 VAL C C 178.035 0.3 1 832 177 177 VAL CA C 66.096 0.3 1 833 177 177 VAL CB C 31.352 0.3 1 834 177 177 VAL N N 120.775 0.3 1 835 178 178 ALA H H 7.490 0.020 1 836 178 178 ALA C C 178.403 0.3 1 837 178 178 ALA CA C 56.054 0.3 1 838 178 178 ALA CB C 17.764 0.3 1 839 178 178 ALA N N 120.099 0.3 1 840 179 179 ALA H H 7.993 0.020 1 841 179 179 ALA C C 180.928 0.3 1 842 179 179 ALA CA C 55.273 0.3 1 843 179 179 ALA CB C 18.035 0.3 1 844 179 179 ALA N N 118.821 0.3 1 845 180 180 GLN H H 7.878 0.020 1 846 180 180 GLN C C 179.239 0.3 1 847 180 180 GLN CA C 58.595 0.3 1 848 180 180 GLN CB C 28.531 0.3 1 849 180 180 GLN N N 118.945 0.3 1 850 181 181 VAL H H 8.184 0.020 1 851 181 181 VAL C C 177.194 0.3 1 852 181 181 VAL CA C 64.478 0.3 1 853 181 181 VAL CB C 31.650 0.3 1 854 181 181 VAL N N 118.858 0.3 1 855 182 182 LYS H H 8.099 0.020 1 856 182 182 LYS C C 179.480 0.3 1 857 182 182 LYS CA C 59.277 0.3 1 858 182 182 LYS CB C 33.440 0.3 1 859 182 182 LYS N N 118.073 0.3 1 860 183 183 ALA H H 7.277 0.020 1 861 183 183 ALA C C 177.374 0.3 1 862 183 183 ALA CA C 57.452 0.3 1 863 183 183 ALA CB C 15.464 0.3 1 864 183 183 ALA N N 121.530 0.3 1 865 184 184 PRO C C 178.720 0.3 1 866 184 184 PRO CA C 64.594 0.3 1 867 184 184 PRO CB C 31.569 0.3 1 868 185 185 LEU H H 7.970 0.020 1 869 185 185 LEU C C 176.629 0.3 1 870 185 185 LEU CA C 56.388 0.3 1 871 185 185 LEU CB C 41.468 0.3 1 872 185 185 LEU N N 116.256 0.3 1 873 186 186 VAL H H 7.766 0.020 1 874 186 186 VAL C C 176.110 0.3 1 875 186 186 VAL CA C 63.300 0.3 1 876 186 186 VAL CB C 28.856 0.3 1 877 186 186 VAL N N 117.359 0.3 1 878 187 187 LEU H H 8.589 0.020 1 879 187 187 LEU C C 177.113 0.3 1 880 187 187 LEU CA C 54.696 0.3 1 881 187 187 LEU CB C 42.905 0.3 1 882 187 187 LEU N N 120.816 0.3 1 883 188 188 LYS H H 8.497 0.020 1 884 188 188 LYS C C 175.410 0.3 1 885 188 188 LYS CA C 57.328 0.3 1 886 188 188 LYS CB C 33.386 0.3 1 887 188 188 LYS N N 123.550 0.3 1 888 189 189 ASP H H 7.864 0.020 1 889 189 189 ASP C C 176.024 0.3 1 890 189 189 ASP CA C 55.852 0.3 1 891 189 189 ASP CB C 41.384 0.3 1 892 189 189 ASP N N 127.234 0.3 1 stop_ save_