data_25628 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C and 15N Chemical Shift Assignments for G56C_T163C mutant of Adenylate Kinase at oxidized condition ; _BMRB_accession_number 25628 _BMRB_flat_file_name bmr25628.str _Entry_type original _Submission_date 2015-05-18 _Accession_date 2015-05-19 _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 Kovermann Michael . . 2 Wolf-Watz Magnus . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 154 "13C chemical shifts" 334 "15N chemical shifts" 154 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-12-14 update BMRB 'update entry citation' 2017-05-19 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25629 'Backbone 1H, 13C and 15N Chemical Shift Assignments for G56C_T163C mutant of Adenylate Kinase at reduced condition' stop_ _Original_release_date 2015-05-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for ligand binding to an enzyme by a conformational selection pathway ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28559350 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kovermann Michael . . 2 Grundstrom Christin . . 3 Sauer-Eriksson 'A Elisabeth' E. . 4 Sauer Uwe H. . 5 Wolf-Watz Magnus . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 114 _Journal_issue 24 _Journal_ISSN 1091-6490 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6298 _Page_last 6303 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Kinase _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Adenylate Kinase G56C_T163C' $Adenylate_Kinase_G56C_T163C stop_ _System_molecular_weight 23300 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Energy balance in the cell' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Adenylate_Kinase_G56C_T163C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Adenylate_Kinase_G56C_T163C _Molecular_mass . _Mol_thiol_state 'disulfide bound and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 214 _Mol_residue_sequence ; MRIILLGAPGAGKGTQAQFI MEKYGIPQISTGDMLRAAVK SGSELGKQAKDIMDACKLVT DELVIALVKERIAQEDCRNG FLLDGFPRTIPQADAMKEAG INVDYVLEFDVPDELIVDRI VGRRVHAPSGRVYHVKFNPP KVEGKDDVTGEELTTRKDDQ EECVRKRLVEYHQMTAPLIG YYSKEAEAGNTKYAKVDGTK PVAEVRADLEKILG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ARG 3 3 ILE 4 4 ILE 5 5 LEU 6 6 LEU 7 7 GLY 8 8 ALA 9 9 PRO 10 10 GLY 11 11 ALA 12 12 GLY 13 13 LYS 14 14 GLY 15 15 THR 16 16 GLN 17 17 ALA 18 18 GLN 19 19 PHE 20 20 ILE 21 21 MET 22 22 GLU 23 23 LYS 24 24 TYR 25 25 GLY 26 26 ILE 27 27 PRO 28 28 GLN 29 29 ILE 30 30 SER 31 31 THR 32 32 GLY 33 33 ASP 34 34 MET 35 35 LEU 36 36 ARG 37 37 ALA 38 38 ALA 39 39 VAL 40 40 LYS 41 41 SER 42 42 GLY 43 43 SER 44 44 GLU 45 45 LEU 46 46 GLY 47 47 LYS 48 48 GLN 49 49 ALA 50 50 LYS 51 51 ASP 52 52 ILE 53 53 MET 54 54 ASP 55 55 ALA 56 56 CYS 57 57 LYS 58 58 LEU 59 59 VAL 60 60 THR 61 61 ASP 62 62 GLU 63 63 LEU 64 64 VAL 65 65 ILE 66 66 ALA 67 67 LEU 68 68 VAL 69 69 LYS 70 70 GLU 71 71 ARG 72 72 ILE 73 73 ALA 74 74 GLN 75 75 GLU 76 76 ASP 77 77 CYS 78 78 ARG 79 79 ASN 80 80 GLY 81 81 PHE 82 82 LEU 83 83 LEU 84 84 ASP 85 85 GLY 86 86 PHE 87 87 PRO 88 88 ARG 89 89 THR 90 90 ILE 91 91 PRO 92 92 GLN 93 93 ALA 94 94 ASP 95 95 ALA 96 96 MET 97 97 LYS 98 98 GLU 99 99 ALA 100 100 GLY 101 101 ILE 102 102 ASN 103 103 VAL 104 104 ASP 105 105 TYR 106 106 VAL 107 107 LEU 108 108 GLU 109 109 PHE 110 110 ASP 111 111 VAL 112 112 PRO 113 113 ASP 114 114 GLU 115 115 LEU 116 116 ILE 117 117 VAL 118 118 ASP 119 119 ARG 120 120 ILE 121 121 VAL 122 122 GLY 123 123 ARG 124 124 ARG 125 125 VAL 126 126 HIS 127 127 ALA 128 128 PRO 129 129 SER 130 130 GLY 131 131 ARG 132 132 VAL 133 133 TYR 134 134 HIS 135 135 VAL 136 136 LYS 137 137 PHE 138 138 ASN 139 139 PRO 140 140 PRO 141 141 LYS 142 142 VAL 143 143 GLU 144 144 GLY 145 145 LYS 146 146 ASP 147 147 ASP 148 148 VAL 149 149 THR 150 150 GLY 151 151 GLU 152 152 GLU 153 153 LEU 154 154 THR 155 155 THR 156 156 ARG 157 157 LYS 158 158 ASP 159 159 ASP 160 160 GLN 161 161 GLU 162 162 GLU 163 163 CYS 164 164 VAL 165 165 ARG 166 166 LYS 167 167 ARG 168 168 LEU 169 169 VAL 170 170 GLU 171 171 TYR 172 172 HIS 173 173 GLN 174 174 MET 175 175 THR 176 176 ALA 177 177 PRO 178 178 LEU 179 179 ILE 180 180 GLY 181 181 TYR 182 182 TYR 183 183 SER 184 184 LYS 185 185 GLU 186 186 ALA 187 187 GLU 188 188 ALA 189 189 GLY 190 190 ASN 191 191 THR 192 192 LYS 193 193 TYR 194 194 ALA 195 195 LYS 196 196 VAL 197 197 ASP 198 198 GLY 199 199 THR 200 200 LYS 201 201 PRO 202 202 VAL 203 203 ALA 204 204 GLU 205 205 VAL 206 206 ARG 207 207 ALA 208 208 ASP 209 209 LEU 210 210 GLU 211 211 LYS 212 212 ILE 213 213 LEU 214 214 GLY 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 $Adenylate_Kinase_G56C_T163C 'E. coli' 562 Bacteria . Escherichia coli 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 $Adenylate_Kinase_G56C_T163C 'recombinant technology' . Escherichia coli . 'pEAK-91 vector' 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 $Adenylate_Kinase_G56C_T163C 0.4 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 50 mM 'natural abundance' MES 30 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 'Johnson, One Moon Scientific' . . stop_ loop_ _Task collection 'data analysis' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _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_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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 6.0 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 na direct . . . 1 DSS N 15 'methyl protons' ppm 0 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_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HN(CO)CA' 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 'Adenylate Kinase G56C_T163C' _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 CA C 54.675 0.03 . 2 2 2 ARG H H 9.65425 0.005 . 3 2 2 ARG C C 170.906 0.03 . 4 2 2 ARG CA C 53.857 0.03 . 5 2 2 ARG N N 128.715 0.02 . 6 3 3 ILE H H 8.4247 0.005 . 7 3 3 ILE C C 175.352 0.03 . 8 3 3 ILE CA C 59.186 0.03 . 9 3 3 ILE N N 124.865 0.02 . 10 4 4 ILE H H 8.56746 0.005 . 11 4 4 ILE C C 174.7 0.03 . 12 4 4 ILE CA C 61.042 0.03 . 13 4 4 ILE N N 126.87 0.02 . 14 5 5 LEU CA C 53.019 0.03 . 15 6 6 LEU H H 9.36023 0.005 . 16 6 6 LEU C C 175.036 0.03 . 17 6 6 LEU CA C 53.291 0.03 . 18 6 6 LEU N N 129.202 0.02 . 19 7 7 GLY H H 7.98205 0.005 . 20 7 7 GLY C C 175.58 0.03 . 21 7 7 GLY CA C 45.634 0.03 . 22 7 7 GLY N N 109.055 0.02 . 23 8 8 ALA H H 9.1152 0.005 . 24 8 8 ALA C C 170.965 0.03 . 25 8 8 ALA CA C 50.126 0.03 . 26 8 8 ALA N N 127.204 0.02 . 27 11 11 ALA H H 8.002 0.005 . 28 11 11 ALA C C 175.796 0.03 . 29 11 11 ALA CA C 53.735 0.03 . 30 11 11 ALA N N 122.04 0.02 . 31 13 13 LYS CA C 58.415 0.03 . 32 14 14 GLY H H 8.29725 0.005 . 33 14 14 GLY C C 175.19 0.03 . 34 14 14 GLY CA C 45.253 0.03 . 35 14 14 GLY N N 111.136 0.02 . 36 15 15 THR CA C 55.484 0.03 . 37 18 18 GLN H H 7.63678 0.005 . 38 18 18 GLN C C 178.416 0.03 . 39 18 18 GLN CA C 58.894 0.03 . 40 18 18 GLN N N 115.938 0.02 . 41 19 19 PHE H H 7.09454 0.005 . 42 19 19 PHE C C 177.71 0.03 . 43 19 19 PHE CA C 60.168 0.03 . 44 19 19 PHE N N 119.213 0.02 . 45 20 20 ILE H H 7.68 0.005 . 46 20 20 ILE C C 176.856 0.03 . 47 20 20 ILE CA C 65.312 0.03 . 48 20 20 ILE N N 120.387 0.02 . 49 21 21 MET H H 8.234 0.005 . 50 21 21 MET C C 177.473 0.03 . 51 21 21 MET CA C 59.58 0.03 . 52 21 21 MET N N 118.886 0.02 . 53 22 22 GLU H H 7.78796 0.005 . 54 22 22 GLU C C 179.334 0.03 . 55 22 22 GLU CA C 58.443 0.03 . 56 22 22 GLU N N 117.827 0.02 . 57 24 24 TYR H H 7.445 0.005 . 58 24 24 TYR C C 178.119 0.03 . 59 24 24 TYR CA C 58.291 0.03 . 60 24 24 TYR N N 112.554 0.02 . 61 25 25 GLY H H 7.66041 0.005 . 62 25 25 GLY C C 176.066 0.03 . 63 25 25 GLY CA C 47.623 0.03 . 64 25 25 GLY N N 112.114 0.02 . 65 26 26 ILE H H 7.17657 0.005 . 66 26 26 ILE C C 174.749 0.03 . 67 26 26 ILE CA C 56.979 0.03 . 68 26 26 ILE N N 111.618 0.02 . 69 27 27 PRO CA C 61.849 0.03 . 70 28 28 GLN H H 8.16152 0.005 . 71 28 28 GLN C C 175.184 0.03 . 72 28 28 GLN CA C 54.477 0.03 . 73 28 28 GLN N N 119.353 0.02 . 74 29 29 ILE H H 9.19407 0.005 . 75 29 29 ILE C C 175.026 0.03 . 76 29 29 ILE CA C 59.867 0.03 . 77 29 29 ILE N N 129.429 0.02 . 78 30 30 SER H H 8.581 0.005 . 79 30 30 SER C C 174.067 0.03 . 80 30 30 SER CA C 55.881 0.03 . 81 30 30 SER N N 121.816 0.02 . 82 31 31 THR CA C 65.921 0.03 . 83 32 32 GLY H H 8.51192 0.005 . 84 32 32 GLY C C 176.671 0.03 . 85 32 32 GLY CA C 47.08 0.03 . 86 32 32 GLY N N 109.635 0.02 . 87 33 33 ASP CA C 57.481 0.03 . 88 34 34 MET H H 8.053 0.005 . 89 34 34 MET CA C 56.734 0.03 . 90 34 34 MET N N 120.282 0.02 . 91 35 35 LEU H H 8.46605 0.005 . 92 35 35 LEU CA C 56.943 0.03 . 93 35 35 LEU N N 122.081 0.02 . 94 36 36 ARG CA C 57.603 0.03 . 95 37 37 ALA H H 7.888 0.005 . 96 37 37 ALA C C 180.042 0.03 . 97 37 37 ALA CA C 53.029 0.03 . 98 37 37 ALA N N 121.1 0.02 . 99 38 38 ALA H H 7.853 0.005 . 100 38 38 ALA C C 178.643 0.03 . 101 38 38 ALA CA C 53.425 0.03 . 102 38 38 ALA N N 122.907 0.02 . 103 39 39 VAL CA C 67.164 0.03 . 104 40 40 LYS CA C 59.643 0.03 . 105 43 43 SER H H 7.93187 0.005 . 106 43 43 SER C C 174.536 0.03 . 107 43 43 SER CA C 58.301 0.03 . 108 43 43 SER N N 115.831 0.02 . 109 44 44 GLU H H 8.59901 0.005 . 110 44 44 GLU C C 174.889 0.03 . 111 44 44 GLU CA C 57.658 0.03 . 112 44 44 GLU N N 123.223 0.02 . 113 45 45 LEU CA C 56.425 0.03 . 114 46 46 GLY H H 8.121 0.005 . 115 46 46 GLY C C 178.399 0.03 . 116 46 46 GLY CA C 45.919 0.03 . 117 46 46 GLY N N 108.82 0.02 . 118 47 47 LYS CA C 59.445 0.03 . 119 48 48 GLN H H 7.479 0.005 . 120 48 48 GLN C C 179.504 0.03 . 121 48 48 GLN CA C 58.761 0.03 . 122 48 48 GLN N N 119.108 0.02 . 123 49 49 ALA CA C 53.251 0.03 . 124 56 56 CYS H H 7.98206 0.005 . 125 56 56 CYS C C 175.802 0.03 . 126 56 56 CYS CA C 62.252 0.03 . 127 56 56 CYS N N 115.117 0.02 . 128 57 57 LYS CA C 56.134 0.03 . 129 59 59 VAL C C 176.414 0.03 . 130 59 59 VAL CA C 62.106 0.03 . 131 61 61 ASP H H 8.8036 0.005 . 132 61 61 ASP C C 175.007 0.03 . 133 61 61 ASP CA C 57.57 0.03 . 134 61 61 ASP N N 122.402 0.02 . 135 62 62 GLU H H 8.8477 0.005 . 136 62 62 GLU C C 177.596 0.03 . 137 62 62 GLU CA C 63.075 0.03 . 138 62 62 GLU N N 115.422 0.02 . 139 66 66 ALA H H 7.55296 0.005 . 140 66 66 ALA C C 177.097 0.03 . 141 66 66 ALA CA C 55.517 0.03 . 142 66 66 ALA N N 123.395 0.02 . 143 67 67 LEU CA C 62.888 0.03 . 144 73 73 ALA H H 6.93306 0.005 . 145 73 73 ALA C C 175.937 0.03 . 146 73 73 ALA CA C 51.871 0.03 . 147 73 73 ALA N N 122.867 0.02 . 148 74 74 GLN H H 7.11436 0.005 . 149 74 74 GLN C C 178.285 0.03 . 150 74 74 GLN CA C 56.004 0.03 . 151 74 74 GLN N N 117.002 0.02 . 152 75 75 GLU H H 8.87075 0.005 . 153 75 75 GLU C C 178.298 0.03 . 154 75 75 GLU CA C 59.386 0.03 . 155 75 75 GLU N N 122.553 0.02 . 156 76 76 ASP H H 8.375 0.005 . 157 76 76 ASP C C 177.703 0.03 . 158 76 76 ASP CA C 55.344 0.03 . 159 76 76 ASP N N 117.518 0.02 . 160 77 77 CYS H H 7.5999 0.005 . 161 77 77 CYS C C 177.815 0.03 . 162 77 77 CYS CA C 59.996 0.03 . 163 77 77 CYS N N 118.472 0.02 . 164 78 78 ARG H H 7.571 0.005 . 165 78 78 ARG C C 176.639 0.03 . 166 78 78 ARG CA C 59.71 0.03 . 167 78 78 ARG N N 122.963 0.02 . 168 79 79 ASN H H 8.68332 0.005 . 169 79 79 ASN C C 177.357 0.03 . 170 79 79 ASN CA C 52.623 0.03 . 171 79 79 ASN N N 115.711 0.02 . 172 80 80 GLY H H 7.53032 0.005 . 173 80 80 GLY C C 173.78 0.03 . 174 80 80 GLY CA C 43.694 0.03 . 175 80 80 GLY N N 108.905 0.02 . 176 81 81 PHE H H 7.25304 0.005 . 177 81 81 PHE C C 171.717 0.03 . 178 81 81 PHE CA C 56.935 0.03 . 179 81 81 PHE N N 109.151 0.02 . 180 82 82 LEU H H 8.66959 0.005 . 181 82 82 LEU C C 172.218 0.03 . 182 82 82 LEU CA C 53.338 0.03 . 183 82 82 LEU N N 122.999 0.02 . 184 83 83 LEU H H 9.41999 0.005 . 185 83 83 LEU C C 174.554 0.03 . 186 83 83 LEU CA C 54.52 0.03 . 187 83 83 LEU N N 128.328 0.02 . 188 84 84 ASP H H 8.59854 0.005 . 189 84 84 ASP C C 174.894 0.03 . 190 84 84 ASP CA C 52.956 0.03 . 191 84 84 ASP N N 123.961 0.02 . 192 85 85 GLY H H 8.75946 0.005 . 193 85 85 GLY C C 176.421 0.03 . 194 85 85 GLY CA C 45.84 0.03 . 195 85 85 GLY N N 112.896 0.02 . 196 86 86 PHE H H 7.29218 0.005 . 197 86 86 PHE C C 172.657 0.03 . 198 86 86 PHE CA C 55.08 0.03 . 199 86 86 PHE N N 119.222 0.02 . 200 87 87 PRO CA C 62.224 0.03 . 201 88 88 ARG H H 8.62226 0.005 . 202 88 88 ARG C C 174.775 0.03 . 203 88 88 ARG CA C 55.773 0.03 . 204 88 88 ARG N N 115.705 0.02 . 205 89 89 THR H H 6.91954 0.005 . 206 89 89 THR C C 175.236 0.03 . 207 89 89 THR CA C 57.955 0.03 . 208 89 89 THR N N 106.047 0.02 . 209 90 90 ILE H H 8.9882 0.005 . 210 90 90 ILE C C 174.192 0.03 . 211 90 90 ILE CA C 66.371 0.03 . 212 90 90 ILE N N 122.165 0.02 . 213 91 91 PRO CA C 66.321 0.03 . 214 92 92 GLN H H 7.13728 0.005 . 215 92 92 GLN C C 180.63 0.03 . 216 92 92 GLN CA C 58.861 0.03 . 217 92 92 GLN N N 116.651 0.02 . 218 93 93 ALA H H 7.67394 0.005 . 219 93 93 ALA C C 177.232 0.03 . 220 93 93 ALA CA C 55.454 0.03 . 221 93 93 ALA N N 125.337 0.02 . 222 94 94 ASP H H 8.81864 0.005 . 223 94 94 ASP C C 181.468 0.03 . 224 94 94 ASP CA C 56.963 0.03 . 225 94 94 ASP N N 120.414 0.02 . 226 95 95 ALA H H 7.9159 0.005 . 227 95 95 ALA C C 178.759 0.03 . 228 95 95 ALA CA C 54.838 0.03 . 229 95 95 ALA N N 123.571 0.02 . 230 96 96 MET CA C 60.108 0.03 . 231 97 97 LYS H H 7.60054 0.005 . 232 97 97 LYS C C 177.111 0.03 . 233 97 97 LYS CA C 59.856 0.03 . 234 97 97 LYS N N 121.354 0.02 . 235 98 98 GLU H H 8.4925 0.005 . 236 98 98 GLU C C 181.441 0.03 . 237 98 98 GLU CA C 58.9 0.03 . 238 98 98 GLU N N 121.902 0.02 . 239 99 99 ALA H H 7.338 0.005 . 240 99 99 ALA C C 177.565 0.03 . 241 99 99 ALA CA C 51.857 0.03 . 242 99 99 ALA N N 119.174 0.02 . 243 100 100 GLY H H 7.802 0.005 . 244 100 100 GLY C C 177.109 0.03 . 245 100 100 GLY CA C 45.775 0.03 . 246 100 100 GLY N N 107.6 0.02 . 247 101 101 ILE H H 7.9523 0.005 . 248 101 101 ILE C C 174.536 0.03 . 249 101 101 ILE CA C 60.54 0.03 . 250 101 101 ILE N N 122.301 0.02 . 251 102 102 ASN H H 7.77296 0.005 . 252 102 102 ASN C C 173.255 0.03 . 253 102 102 ASN CA C 52.819 0.03 . 254 102 102 ASN N N 123.747 0.02 . 255 103 103 VAL H H 8.28684 0.005 . 256 103 103 VAL C C 173.716 0.03 . 257 103 103 VAL CA C 60.384 0.03 . 258 103 103 VAL N N 113.738 0.02 . 259 105 105 TYR H H 7.41025 0.005 . 260 105 105 TYR C C 175.486 0.03 . 261 105 105 TYR CA C 57.069 0.03 . 262 105 105 TYR N N 114.438 0.02 . 263 106 106 VAL H H 8.85948 0.005 . 264 106 106 VAL C C 173.779 0.03 . 265 106 106 VAL CA C 61.975 0.03 . 266 106 106 VAL N N 123.804 0.02 . 267 107 107 LEU H H 8.77399 0.005 . 268 107 107 LEU C C 173.488 0.03 . 269 107 107 LEU CA C 51.549 0.03 . 270 107 107 LEU N N 125.047 0.02 . 271 108 108 GLU H H 8.71621 0.005 . 272 108 108 GLU C C 174.55 0.03 . 273 108 108 GLU CA C 54.123 0.03 . 274 108 108 GLU N N 125.326 0.02 . 275 109 109 PHE H H 9.09114 0.005 . 276 109 109 PHE C C 173.612 0.03 . 277 109 109 PHE CA C 57.786 0.03 . 278 109 109 PHE N N 130.838 0.02 . 279 110 110 ASP H H 8.61918 0.005 . 280 110 110 ASP C C 173.118 0.03 . 281 110 110 ASP CA C 54.707 0.03 . 282 110 110 ASP N N 128.852 0.02 . 283 111 111 VAL H H 7.42544 0.005 . 284 111 111 VAL C C 174.891 0.03 . 285 111 111 VAL CA C 59.309 0.03 . 286 111 111 VAL N N 125.563 0.02 . 287 112 112 PRO CA C 63.106 0.03 . 288 113 113 ASP H H 8.78389 0.005 . 289 113 113 ASP C C 177.357 0.03 . 290 113 113 ASP CA C 57.729 0.03 . 291 113 113 ASP N N 124.377 0.02 . 292 114 114 GLU H H 8.92553 0.005 . 293 114 114 GLU C C 177.868 0.03 . 294 114 114 GLU CA C 59.468 0.03 . 295 114 114 GLU N N 115.139 0.02 . 296 115 115 LEU H H 6.97829 0.005 . 297 115 115 LEU C C 178.68 0.03 . 298 115 115 LEU CA C 57.283 0.03 . 299 115 115 LEU N N 119.6 0.02 . 300 116 116 ILE H H 7.25001 0.005 . 301 116 116 ILE C C 178.997 0.03 . 302 116 116 ILE CA C 65.586 0.03 . 303 116 116 ILE N N 121.331 0.02 . 304 117 117 VAL H H 8.14252 0.005 . 305 117 117 VAL C C 177.813 0.03 . 306 117 117 VAL CA C 67.555 0.03 . 307 117 117 VAL N N 117.694 0.02 . 308 118 118 ASP H H 7.598 0.005 . 309 118 118 ASP C C 177.568 0.03 . 310 118 118 ASP CA C 57.327 0.03 . 311 118 118 ASP N N 117.377 0.02 . 312 119 119 ARG H H 7.90283 0.005 . 313 119 119 ARG C C 179.22 0.03 . 314 119 119 ARG CA C 59.577 0.03 . 315 119 119 ARG N N 116.99 0.02 . 316 120 120 ILE H H 7.91976 0.005 . 317 120 120 ILE C C 177.44 0.03 . 318 120 120 ILE CA C 64.025 0.03 . 319 120 120 ILE N N 119.524 0.02 . 320 121 121 VAL H H 8.73202 0.005 . 321 121 121 VAL C C 177.496 0.03 . 322 121 121 VAL CA C 64.231 0.03 . 323 121 121 VAL N N 115.951 0.02 . 324 122 122 GLY CA C 44.732 0.03 . 325 123 123 ARG H H 7.6054 0.005 . 326 123 123 ARG C C 173.127 0.03 . 327 123 123 ARG CA C 57.458 0.03 . 328 123 123 ARG N N 121.356 0.02 . 329 124 124 ARG H H 8.73287 0.005 . 330 124 124 ARG C C 177.849 0.03 . 331 124 124 ARG CA C 53.082 0.03 . 332 124 124 ARG N N 126.049 0.02 . 333 125 125 VAL H H 9.18084 0.005 . 334 125 125 VAL C C 174.666 0.03 . 335 125 125 VAL CA C 59.313 0.03 . 336 125 125 VAL N N 118.61 0.02 . 337 126 126 HIS H H 9.07621 0.005 . 338 126 126 HIS C C 174.795 0.03 . 339 126 126 HIS CA C 55.254 0.03 . 340 126 126 HIS N N 127.331 0.02 . 341 127 127 ALA H H 8.93835 0.005 . 342 127 127 ALA C C 174.039 0.03 . 343 127 127 ALA CA C 56.384 0.03 . 344 127 127 ALA N N 130.139 0.02 . 345 128 128 PRO CA C 65.899 0.03 . 346 129 129 SER H H 6.65412 0.005 . 347 129 129 SER C C 177.328 0.03 . 348 129 129 SER CA C 58.918 0.03 . 349 129 129 SER N N 107.89 0.02 . 350 130 130 GLY H H 8.47887 0.005 . 351 130 130 GLY C C 176.822 0.03 . 352 130 130 GLY CA C 45.334 0.03 . 353 130 130 GLY N N 113.609 0.02 . 354 131 131 ARG H H 8.33765 0.005 . 355 131 131 ARG C C 174.411 0.03 . 356 131 131 ARG CA C 59.321 0.03 . 357 131 131 ARG N N 122.642 0.02 . 358 132 132 VAL H H 7.80091 0.005 . 359 132 132 VAL C C 175.058 0.03 . 360 132 132 VAL CA C 61.181 0.03 . 361 132 132 VAL N N 120.518 0.02 . 362 133 133 TYR H H 9.12314 0.005 . 363 133 133 TYR C C 177.943 0.03 . 364 133 133 TYR CA C 56.007 0.03 . 365 133 133 TYR N N 125.242 0.02 . 366 134 134 HIS H H 8.27486 0.005 . 367 134 134 HIS C C 174.468 0.03 . 368 134 134 HIS CA C 57.187 0.03 . 369 134 134 HIS N N 121.341 0.02 . 370 135 135 VAL H H 8.0437 0.005 . 371 135 135 VAL C C 177.407 0.03 . 372 135 135 VAL CA C 65.83 0.03 . 373 135 135 VAL N N 121.369 0.02 . 374 136 136 LYS H H 9.43425 0.005 . 375 136 136 LYS C C 175.24 0.03 . 376 136 136 LYS CA C 57.46 0.03 . 377 136 136 LYS N N 120.417 0.02 . 378 137 137 PHE H H 8.0319 0.005 . 379 137 137 PHE C C 178.164 0.03 . 380 137 137 PHE CA C 58.663 0.03 . 381 137 137 PHE N N 117.285 0.02 . 382 138 138 ASN H H 8.50366 0.005 . 383 138 138 ASN C C 176.425 0.03 . 384 138 138 ASN CA C 52.758 0.03 . 385 138 138 ASN N N 114.764 0.02 . 386 140 140 PRO CA C 62.132 0.03 . 387 141 141 LYS H H 9.98019 0.005 . 388 141 141 LYS C C 176.676 0.03 . 389 141 141 LYS CA C 59.313 0.03 . 390 141 141 LYS N N 124.638 0.02 . 391 142 142 VAL H H 8.70585 0.005 . 392 142 142 VAL C C 177.373 0.03 . 393 142 142 VAL CA C 61.191 0.03 . 394 142 142 VAL N N 121.125 0.02 . 395 143 143 GLU H H 8.01814 0.005 . 396 143 143 GLU C C 174.208 0.03 . 397 143 143 GLU CA C 58.401 0.03 . 398 143 143 GLU N N 126.039 0.02 . 399 144 144 GLY H H 8.75846 0.005 . 400 144 144 GLY C C 177.467 0.03 . 401 144 144 GLY CA C 45.633 0.03 . 402 144 144 GLY N N 112.196 0.02 . 403 145 145 LYS H H 7.85528 0.005 . 404 145 145 LYS C C 173.725 0.03 . 405 145 145 LYS CA C 53.694 0.03 . 406 145 145 LYS N N 119.69 0.02 . 407 146 146 ASP H H 8.91277 0.005 . 408 146 146 ASP C C 175.352 0.03 . 409 146 146 ASP CA C 54.059 0.03 . 410 146 146 ASP N N 120.414 0.02 . 411 147 147 ASP H H 7.7521 0.005 . 412 147 147 ASP C C 177.239 0.03 . 413 147 147 ASP CA C 57.341 0.03 . 414 147 147 ASP N N 127.558 0.02 . 415 148 148 VAL H H 6.20816 0.005 . 416 148 148 VAL C C 176.509 0.03 . 417 148 148 VAL CA C 65.206 0.03 . 418 148 148 VAL N N 115.379 0.02 . 419 149 149 THR H H 7.34284 0.005 . 420 149 149 THR C C 177.581 0.03 . 421 149 149 THR CA C 62.109 0.03 . 422 149 149 THR N N 105.895 0.02 . 423 150 150 GLY H H 7.73359 0.005 . 424 150 150 GLY C C 176.642 0.03 . 425 150 150 GLY CA C 45.911 0.03 . 426 150 150 GLY N N 111.62 0.02 . 427 151 151 GLU H H 7.53852 0.005 . 428 151 151 GLU C C 173.492 0.03 . 429 151 151 GLU CA C 55.864 0.03 . 430 151 151 GLU N N 119.113 0.02 . 431 152 152 GLU H H 8.56479 0.005 . 432 152 152 GLU C C 176.006 0.03 . 433 152 152 GLU CA C 57.607 0.03 . 434 152 152 GLU N N 120.061 0.02 . 435 153 153 LEU H H 7.78919 0.005 . 436 153 153 LEU C C 176.94 0.03 . 437 153 153 LEU CA C 53.228 0.03 . 438 153 153 LEU N N 121.453 0.02 . 439 154 154 THR H H 9.19467 0.005 . 440 154 154 THR C C 176.904 0.03 . 441 154 154 THR CA C 60.177 0.03 . 442 154 154 THR N N 114.905 0.02 . 443 155 155 THR H H 8.26134 0.005 . 444 155 155 THR C C 173.415 0.03 . 445 155 155 THR CA C 60.785 0.03 . 446 155 155 THR N N 116.536 0.02 . 447 156 156 ARG H H 9.67467 0.005 . 448 156 156 ARG C C 175.122 0.03 . 449 156 156 ARG CA C 56.267 0.03 . 450 156 156 ARG N N 128.149 0.02 . 451 157 157 LYS H H 8.86014 0.005 . 452 157 157 LYS C C 178.41 0.03 . 453 157 157 LYS CA C 59.454 0.03 . 454 157 157 LYS N N 125.482 0.02 . 455 158 158 ASP CA C 55.216 0.03 . 456 159 159 ASP H H 7.21353 0.005 . 457 159 159 ASP C C 175.329 0.03 . 458 159 159 ASP CA C 53.336 0.03 . 459 159 159 ASP N N 116.446 0.02 . 460 160 160 GLN H H 6.99914 0.005 . 461 160 160 GLN C C 175.147 0.03 . 462 160 160 GLN CA C 56.006 0.03 . 463 160 160 GLN N N 117.693 0.02 . 464 161 161 GLU H H 9.11717 0.005 . 465 161 161 GLU C C 174.999 0.03 . 466 161 161 GLU CA C 61.182 0.03 . 467 161 161 GLU N N 124.947 0.02 . 468 162 162 GLU H H 9.09005 0.005 . 469 162 162 GLU C C 177.111 0.03 . 470 162 162 GLU CA C 59.748 0.03 . 471 162 162 GLU N N 116.668 0.02 . 472 163 163 CYS H H 7.18092 0.005 . 473 163 163 CYS C C 178.756 0.03 . 474 163 163 CYS CA C 56.924 0.03 . 475 163 163 CYS N N 118.464 0.02 . 476 164 164 VAL H H 8.01985 0.005 . 477 164 164 VAL C C 176.163 0.03 . 478 164 164 VAL CA C 66.362 0.03 . 479 164 164 VAL N N 120.283 0.02 . 480 165 165 ARG H H 8.61794 0.005 . 481 165 165 ARG C C 178.624 0.03 . 482 165 165 ARG CA C 60.746 0.03 . 483 165 165 ARG N N 116.665 0.02 . 484 166 166 LYS H H 7.55268 0.005 . 485 166 166 LYS C C 179.103 0.03 . 486 166 166 LYS CA C 60.108 0.03 . 487 166 166 LYS N N 121.159 0.02 . 488 167 167 ARG CA C 55.619 0.03 . 489 175 175 THR H H 7.956 0.005 . 490 175 175 THR C C 177.752 0.03 . 491 175 175 THR CA C 62.223 0.03 . 492 175 175 THR N N 114.05 0.02 . 493 176 176 ALA H H 8.25136 0.005 . 494 176 176 ALA C C 175.566 0.03 . 495 176 176 ALA CA C 56.065 0.03 . 496 176 176 ALA N N 125.713 0.02 . 497 177 177 PRO CA C 65.298 0.03 . 498 178 178 LEU H H 7.024 0.005 . 499 178 178 LEU C C 179.334 0.03 . 500 178 178 LEU CA C 57.253 0.03 . 501 178 178 LEU N N 119.284 0.02 . 502 179 179 ILE H H 8.34899 0.005 . 503 179 179 ILE C C 178.051 0.03 . 504 179 179 ILE CA C 64.508 0.03 . 505 179 179 ILE N N 121.579 0.02 . 506 180 180 GLY H H 7.648 0.005 . 507 180 180 GLY C C 179.721 0.03 . 508 180 180 GLY CA C 47.371 0.03 . 509 180 180 GLY N N 108.555 0.02 . 510 181 181 TYR H H 7.763 0.005 . 511 181 181 TYR C C 175.827 0.03 . 512 181 181 TYR CA C 61.318 0.03 . 513 181 181 TYR N N 124.286 0.02 . 514 182 182 TYR H H 8.7716 0.005 . 515 182 182 TYR C C 178.361 0.03 . 516 182 182 TYR CA C 62.756 0.03 . 517 182 182 TYR N N 119.246 0.02 . 518 183 183 SER H H 8.364 0.005 . 519 183 183 SER C C 178.171 0.03 . 520 183 183 SER CA C 62.263 0.03 . 521 183 183 SER N N 117.861 0.02 . 522 184 184 LYS H H 7.39469 0.005 . 523 184 184 LYS C C 177.134 0.03 . 524 184 184 LYS CA C 59.06 0.03 . 525 184 184 LYS N N 123.916 0.02 . 526 185 185 GLU H H 7.78893 0.005 . 527 185 185 GLU C C 180.048 0.03 . 528 185 185 GLU CA C 58.676 0.03 . 529 185 185 GLU N N 121.11 0.02 . 530 186 186 ALA H H 8.262 0.005 . 531 186 186 ALA C C 178.852 0.03 . 532 186 186 ALA CA C 54.307 0.03 . 533 186 186 ALA N N 123.28 0.02 . 534 187 187 GLU H H 7.904 0.005 . 535 187 187 GLU C C 181.873 0.03 . 536 187 187 GLU CA C 58.87 0.03 . 537 187 187 GLU N N 122.537 0.02 . 538 188 188 ALA H H 7.372 0.005 . 539 188 188 ALA C C 178.062 0.03 . 540 188 188 ALA CA C 52.416 0.03 . 541 188 188 ALA N N 119.153 0.02 . 542 189 189 GLY H H 7.701 0.005 . 543 189 189 GLY C C 177.631 0.03 . 544 189 189 GLY CA C 45.106 0.03 . 545 189 189 GLY N N 105.754 0.02 . 546 190 190 ASN H H 8.04471 0.005 . 547 190 190 ASN C C 174.934 0.03 . 548 190 190 ASN CA C 54.064 0.03 . 549 190 190 ASN N N 117.598 0.02 . 550 191 191 THR H H 7.39597 0.005 . 551 191 191 THR C C 174.548 0.03 . 552 191 191 THR CA C 60.988 0.03 . 553 191 191 THR N N 113.488 0.02 . 554 192 192 LYS H H 7.68863 0.005 . 555 192 192 LYS C C 171.543 0.03 . 556 192 192 LYS CA C 55.846 0.03 . 557 192 192 LYS N N 122.99 0.02 . 558 193 193 TYR H H 8.23536 0.005 . 559 193 193 TYR C C 173.792 0.03 . 560 193 193 TYR CA C 55.723 0.03 . 561 193 193 TYR N N 124.28 0.02 . 562 194 194 ALA H H 8.1388 0.005 . 563 194 194 ALA C C 174.686 0.03 . 564 194 194 ALA CA C 51.608 0.03 . 565 194 194 ALA N N 130.572 0.02 . 566 195 195 LYS H H 8.15876 0.005 . 567 195 195 LYS C C 173.246 0.03 . 568 195 195 LYS CA C 54.937 0.03 . 569 195 195 LYS N N 122.608 0.02 . 570 196 196 VAL H H 8.93678 0.005 . 571 196 196 VAL C C 175.761 0.03 . 572 196 196 VAL CA C 59.887 0.03 . 573 196 196 VAL N N 125.084 0.02 . 574 197 197 ASP H H 8.57815 0.005 . 575 197 197 ASP C C 173.602 0.03 . 576 197 197 ASP CA C 52.952 0.03 . 577 197 197 ASP N N 124.96 0.02 . 578 198 198 GLY H H 8.32149 0.005 . 579 198 198 GLY C C 175.958 0.03 . 580 198 198 GLY CA C 46.114 0.03 . 581 198 198 GLY N N 112.315 0.02 . 582 199 199 THR H H 8.59507 0.005 . 583 199 199 THR C C 175.351 0.03 . 584 199 199 THR CA C 62.575 0.03 . 585 199 199 THR N N 112.349 0.02 . 586 200 200 LYS H H 6.47468 0.005 . 587 200 200 LYS C C 175.034 0.03 . 588 200 200 LYS CA C 55.469 0.03 . 589 200 200 LYS N N 122.156 0.02 . 590 201 201 PRO CA C 62.896 0.03 . 591 202 202 VAL H H 8.34511 0.005 . 592 202 202 VAL C C 177.828 0.03 . 593 202 202 VAL CA C 66.762 0.03 . 594 202 202 VAL N N 123.786 0.02 . 595 203 203 ALA H H 8.71375 0.005 . 596 203 203 ALA C C 177.619 0.03 . 597 203 203 ALA CA C 55.081 0.03 . 598 203 203 ALA N N 120.154 0.02 . 599 204 204 GLU H H 7.28086 0.005 . 600 204 204 GLU C C 180.817 0.03 . 601 204 204 GLU CA C 58.514 0.03 . 602 204 204 GLU N N 118.077 0.02 . 603 205 205 VAL H H 7.725 0.005 . 604 205 205 VAL C C 178.298 0.03 . 605 205 205 VAL CA C 66.209 0.03 . 606 205 205 VAL N N 121.482 0.02 . 607 206 206 ARG H H 7.87491 0.005 . 608 206 206 ARG C C 178.057 0.03 . 609 206 206 ARG CA C 59.924 0.03 . 610 206 206 ARG N N 118.878 0.02 . 611 207 207 ALA H H 7.12504 0.005 . 612 207 207 ALA C C 177.804 0.03 . 613 207 207 ALA CA C 54.944 0.03 . 614 207 207 ALA N N 120.855 0.02 . 615 208 208 ASP H H 8.19672 0.005 . 616 208 208 ASP C C 180.851 0.03 . 617 208 208 ASP CA C 57.458 0.03 . 618 208 208 ASP N N 121.584 0.02 . 619 209 209 LEU H H 8.40785 0.005 . 620 209 209 LEU C C 179.581 0.03 . 621 209 209 LEU CA C 57.999 0.03 . 622 209 209 LEU N N 121.078 0.02 . 623 210 210 GLU H H 8.3552 0.005 . 624 210 210 GLU C C 178.594 0.03 . 625 210 210 GLU CA C 59.453 0.03 . 626 210 210 GLU N N 119.445 0.02 . 627 211 211 LYS H H 7.54248 0.005 . 628 211 211 LYS C C 179.638 0.03 . 629 211 211 LYS CA C 58.774 0.03 . 630 211 211 LYS N N 119.466 0.02 . 631 212 212 ILE H H 7.4698 0.005 . 632 212 212 ILE C C 178.644 0.03 . 633 212 212 ILE CA C 64.228 0.03 . 634 212 212 ILE N N 119.757 0.02 . 635 213 213 LEU H H 7.99246 0.005 . 636 213 213 LEU C C 176.993 0.03 . 637 213 213 LEU CA C 55.87 0.03 . 638 213 213 LEU N N 117.605 0.02 . 639 214 214 GLY H H 7.44317 0.005 . 640 214 214 GLY C C 177.35 0.03 . 641 214 214 GLY CA C 46.371 0.03 . 642 214 214 GLY N N 112.552 0.02 . stop_ save_