data_27007 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Adenylate kinase R119A mutant bound to Ap5A ; _BMRB_accession_number 27007 _BMRB_flat_file_name bmr27007.str _Entry_type original _Submission_date 2017-01-19 _Accession_date 2017-01-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Adenylate kinase variant R119A in Apo form plus bound to Ap5A, ATP, and AMP' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rogne Per . . 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" 133 "15N chemical shifts" 133 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-11-22 update BMRB 'update entry citation' 2019-07-30 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 26999 'Adenylate kinase wild type Apo form' 27000 'Adenylate kinase R119A mutant Apo form' 27001 'Adenylate kinase R119K mutant Apo form' 27004 'Adenylate kinase wild type bound to Ap5A' 27005 'Adenylate kinase wild type bound to ATP' 27006 'Adenylate kinase wild type bound to AMP' 27008 'Adenylate kinase R119A mutant bound to ATP' 27009 'Adenylate kinase R119A mutant bound to AMP' 27010 'Adenylate kinase R119K mutant bound to Ap5A' stop_ _Original_release_date 2017-01-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Nucleation of an Activating Conformational Change by a Cation-pi Interaction ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31339702 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rogne Per . . 2 Andersson David . . 3 Grundstrom Christin . . 4 Sauer-Eriksson Elisabeth . . 5 Linusson Anna . . 6 Wolf-Watz Magnus . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 58 _Journal_issue 32 _Journal_ISSN 1520-4995 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3408 _Page_last 3412 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name R119A_Ap5A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label R119A $R119A Ap5A $entity_AP5 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_R119A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common R119A _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 214 _Mol_residue_sequence ; MRIILLGAPGAGKGTQAQFI MEKYGIPQISTGDMLRAAVK SGSELGKQAKDIMDAGKLVT DELVIALVKERIAQEDCRNG FLLDGFPRTIPQADAMKEAG INVDYVLEFDVPDELIVDAI VGRRVHAPSGRVYHVKFNPP KVEGKDDVTGEELTTRKDDQ EETVRKRLVEYHQMTAPLIG YYSKEAEAGNTKYAKVDGTK PVAEVRADLEKILG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 ILE 4 ILE 5 LEU 6 LEU 7 GLY 8 ALA 9 PRO 10 GLY 11 ALA 12 GLY 13 LYS 14 GLY 15 THR 16 GLN 17 ALA 18 GLN 19 PHE 20 ILE 21 MET 22 GLU 23 LYS 24 TYR 25 GLY 26 ILE 27 PRO 28 GLN 29 ILE 30 SER 31 THR 32 GLY 33 ASP 34 MET 35 LEU 36 ARG 37 ALA 38 ALA 39 VAL 40 LYS 41 SER 42 GLY 43 SER 44 GLU 45 LEU 46 GLY 47 LYS 48 GLN 49 ALA 50 LYS 51 ASP 52 ILE 53 MET 54 ASP 55 ALA 56 GLY 57 LYS 58 LEU 59 VAL 60 THR 61 ASP 62 GLU 63 LEU 64 VAL 65 ILE 66 ALA 67 LEU 68 VAL 69 LYS 70 GLU 71 ARG 72 ILE 73 ALA 74 GLN 75 GLU 76 ASP 77 CYS 78 ARG 79 ASN 80 GLY 81 PHE 82 LEU 83 LEU 84 ASP 85 GLY 86 PHE 87 PRO 88 ARG 89 THR 90 ILE 91 PRO 92 GLN 93 ALA 94 ASP 95 ALA 96 MET 97 LYS 98 GLU 99 ALA 100 GLY 101 ILE 102 ASN 103 VAL 104 ASP 105 TYR 106 VAL 107 LEU 108 GLU 109 PHE 110 ASP 111 VAL 112 PRO 113 ASP 114 GLU 115 LEU 116 ILE 117 VAL 118 ASP 119 ALA 120 ILE 121 VAL 122 GLY 123 ARG 124 ARG 125 VAL 126 HIS 127 ALA 128 PRO 129 SER 130 GLY 131 ARG 132 VAL 133 TYR 134 HIS 135 VAL 136 LYS 137 PHE 138 ASN 139 PRO 140 PRO 141 LYS 142 VAL 143 GLU 144 GLY 145 LYS 146 ASP 147 ASP 148 VAL 149 THR 150 GLY 151 GLU 152 GLU 153 LEU 154 THR 155 THR 156 ARG 157 LYS 158 ASP 159 ASP 160 GLN 161 GLU 162 GLU 163 THR 164 VAL 165 ARG 166 LYS 167 ARG 168 LEU 169 VAL 170 GLU 171 TYR 172 HIS 173 GLN 174 MET 175 THR 176 ALA 177 PRO 178 LEU 179 ILE 180 GLY 181 TYR 182 TYR 183 SER 184 LYS 185 GLU 186 ALA 187 GLU 188 ALA 189 GLY 190 ASN 191 THR 192 LYS 193 TYR 194 ALA 195 LYS 196 VAL 197 ASP 198 GLY 199 THR 200 LYS 201 PRO 202 VAL 203 ALA 204 GLU 205 VAL 206 ARG 207 ALA 208 ASP 209 LEU 210 GLU 211 LYS 212 ILE 213 LEU 214 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_AP5 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_AP5 (BIS(ADENOSINE)-5'-PENTAPHOSPHATE)" _BMRB_code AP5 _PDB_code AP5 _Molecular_mass 916.367 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O3A O3A O . 0 . ? PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? O3B O3B O . 0 . ? PG PG P . 0 . ? O1G O1G O . 0 . ? O2G O2G O . 0 . ? O3G O3G O . 0 . ? PD PD P . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? O3D O3D O . 0 . ? PE PE P . 0 . ? O1E O1E O . 0 . ? O2E O2E O . 0 . ? O5F O5F O . 0 . ? C5F C5F C . 0 . ? C4F C4F C . 0 . ? O4F O4F O . 0 . ? C3F C3F C . 0 . ? O3F O3F O . 0 . ? C2F C2F C . 0 . ? O2F O2F O . 0 . ? C1F C1F C . 0 . ? N9A N9A N . 0 . ? C8A C8A C . 0 . ? N7A N7A N . 0 . ? C5A C5A C . 0 . ? C6A C6A C . 0 . ? N6A N6A N . 0 . ? N1A N1A N . 0 . ? C2A C2A C . 0 . ? N3A N3A N . 0 . ? C4A C4A C . 0 . ? O5J O5J O . 0 . ? C5J C5J C . 0 . ? C4J C4J C . 0 . ? O4J O4J O . 0 . ? C3J C3J C . 0 . ? O3J O3J O . 0 . ? C2J C2J C . 0 . ? O2J O2J O . 0 . ? C1J C1J C . 0 . ? N9B N9B N . 0 . ? C8B C8B C . 0 . ? N7B N7B N . 0 . ? C5B C5B C . 0 . ? C6B C6B C . 0 . ? N6B N6B N . 0 . ? N1B N1B N . 0 . ? C2B C2B C . 0 . ? N3B N3B N . 0 . ? C4B C4B C . 0 . ? HOA2 HOA2 H . 0 . ? HOB2 HOB2 H . 0 . ? HOG2 HOG2 H . 0 . ? HOD2 HOD2 H . 0 . ? HOE2 HOE2 H . 0 . ? H51A H51A H . 0 . ? H52A H52A H . 0 . ? H4F H4F H . 0 . ? H3F H3F H . 0 . ? HO3A HO3A H . 0 . ? H2F H2F H . 0 . ? HO2A HO2A H . 0 . ? H1F H1F H . 0 . ? H8A H8A H . 0 . ? H61A H61A H . 0 . ? H62A H62A H . 0 . ? H2A H2A H . 0 . ? H51B H51B H . 0 . ? H52B H52B H . 0 . ? H4J H4J H . 0 . ? H3J H3J H . 0 . ? HO3B HO3B H . 0 . ? H2J H2J H . 0 . ? HO2B HO2B H . 0 . ? H1J H1J H . 0 . ? H8B H8B H . 0 . ? H61B H61B H . 0 . ? H62B H62B H . 0 . ? H2B H2B 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 DOUB PA O1A ? ? SING PA O2A ? ? SING PA O3A ? ? SING PA O5F ? ? SING O2A HOA2 ? ? SING O3A PB ? ? DOUB PB O1B ? ? SING PB O2B ? ? SING PB O3B ? ? SING O2B HOB2 ? ? SING O3B PG ? ? DOUB PG O1G ? ? SING PG O2G ? ? SING PG O3G ? ? SING O2G HOG2 ? ? SING O3G PD ? ? DOUB PD O1D ? ? SING PD O2D ? ? SING PD O3D ? ? SING O2D HOD2 ? ? SING O3D PE ? ? DOUB PE O1E ? ? SING PE O2E ? ? SING PE O5J ? ? SING O2E HOE2 ? ? SING O5F C5F ? ? SING C5F C4F ? ? SING C5F H51A ? ? SING C5F H52A ? ? SING C4F O4F ? ? SING C4F C3F ? ? SING C4F H4F ? ? SING O4F C1F ? ? SING C3F O3F ? ? SING C3F C2F ? ? SING C3F H3F ? ? SING O3F HO3A ? ? SING C2F O2F ? ? SING C2F C1F ? ? SING C2F H2F ? ? SING O2F HO2A ? ? SING C1F N9A ? ? SING C1F H1F ? ? SING N9A C8A ? ? SING N9A C4A ? ? DOUB C8A N7A ? ? SING C8A H8A ? ? SING N7A C5A ? ? SING C5A C6A ? ? DOUB C5A C4A ? ? SING C6A N6A ? ? DOUB C6A N1A ? ? SING N6A H61A ? ? SING N6A H62A ? ? SING N1A C2A ? ? DOUB C2A N3A ? ? SING C2A H2A ? ? SING N3A C4A ? ? SING O5J C5J ? ? SING C5J C4J ? ? SING C5J H51B ? ? SING C5J H52B ? ? SING C4J O4J ? ? SING C4J C3J ? ? SING C4J H4J ? ? SING O4J C1J ? ? SING C3J O3J ? ? SING C3J C2J ? ? SING C3J H3J ? ? SING O3J HO3B ? ? SING C2J O2J ? ? SING C2J C1J ? ? SING C2J H2J ? ? SING O2J HO2B ? ? SING C1J N9B ? ? SING C1J H1J ? ? SING N9B C8B ? ? SING N9B C4B ? ? DOUB C8B N7B ? ? SING C8B H8B ? ? SING N7B C5B ? ? SING C5B C6B ? ? DOUB C5B C4B ? ? SING C6B N6B ? ? DOUB C6B N1B ? ? SING N6B H61B ? ? SING N6B H62B ? ? SING N1B C2B ? ? DOUB C2B N3B ? ? SING C2B H2B ? ? SING N3B C4B ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $R119A '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 $R119A 'recombinant technology' . Escherichia coli . pEAK91 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_R119A_Ap5A _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $R119A 200 uM [U-15N] $entity_AP5 2 mM 'natural abundance' MOPS 30 mM 'natural abundance' NaCl 50 mM 'natural abundance' TMSP 100 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_ANSIG _Saveframe_category software _Name ANSIG _Version . loop_ _Vendor _Address _Electronic_address Kraulis . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIIIHD _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 $R119A_Ap5A 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' 80 . mM 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 TMSP H 1 'methyl protons' ppm 0 internal indirect . . . 1 TMSP N 15 'methyl protons' ppm 118 internal 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_chemical_shifts_R119A_Ap5A _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe stop_ loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $R119A_Ap5A stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name R119A _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 2 2 ARG H H 9.686 0.01 1 2 2 2 ARG N N 126.753 0.02 1 3 4 4 ILE H H 8.654 0.01 1 4 4 4 ILE N N 126.25 0.02 1 5 5 5 LEU H H 8.376 0.01 1 6 5 5 LEU N N 128.374 0.02 1 7 6 6 LEU H H 9.322 0.01 1 8 6 6 LEU N N 128.209 0.02 1 9 7 7 GLY H H 8.211 0.01 1 10 7 7 GLY N N 108.42 0.02 1 11 10 10 GLY H H 8.62 0.01 1 12 10 10 GLY N N 110.787 0.02 1 13 18 18 GLN H H 7.7 0.01 1 14 18 18 GLN N N 115.061 0.02 1 15 20 20 ILE H H 7.852 0.01 1 16 20 20 ILE N N 119.969 0.02 1 17 22 22 GLU H H 7.808 0.01 1 18 22 22 GLU N N 118.097 0.02 1 19 24 24 TYR H H 7.682 0.01 1 20 24 24 TYR N N 112.519 0.02 1 21 25 25 GLY H H 7.656 0.01 1 22 25 25 GLY N N 110.915 0.02 1 23 29 29 ILE H H 9.557 0.01 1 24 29 29 ILE N N 130.541 0.02 1 25 31 31 THR H H 9.219 0.01 1 26 31 31 THR N N 117.876 0.02 1 27 32 32 GLY H H 9.709 0.01 1 28 32 32 GLY N N 111.513 0.02 1 29 33 33 ASP H H 7.786 0.01 1 30 33 33 ASP N N 121.744 0.02 1 31 35 35 LEU H H 8.573 0.01 1 32 35 35 LEU N N 122.13 0.02 1 33 37 37 ALA H H 8.039 0.01 1 34 37 37 ALA N N 121.609 0.02 1 35 39 39 VAL H H 8.185 0.01 1 36 39 39 VAL N N 119.24 0.02 1 37 40 40 LYS H H 7.819 0.01 1 38 40 40 LYS N N 120.028 0.02 1 39 41 41 SER H H 7.89 0.01 1 40 41 41 SER N N 112.993 0.02 1 41 42 42 GLY H H 7.703 0.01 1 42 42 42 GLY N N 109.708 0.02 1 43 43 43 SER H H 7.655 0.01 1 44 43 43 SER N N 114.737 0.02 1 45 44 44 GLU H H 8.892 0.01 1 46 44 44 GLU N N 121.951 0.02 1 47 46 46 GLY H H 7.906 0.01 1 48 46 46 GLY N N 107.39 0.02 1 49 47 47 LYS H H 8.251 0.01 1 50 47 47 LYS N N 121.405 0.02 1 51 48 48 GLN H H 7.56 0.01 1 52 48 48 GLN N N 117.676 0.02 1 53 51 51 ASP H H 7.878 0.01 1 54 51 51 ASP N N 116.514 0.02 1 55 52 52 ILE H H 7.28 0.01 1 56 52 52 ILE N N 120.739 0.02 1 57 54 54 ASP H H 8.789 0.01 1 58 54 54 ASP N N 121.159 0.02 1 59 55 55 ALA H H 7.202 0.01 1 60 55 55 ALA N N 120.087 0.02 1 61 56 56 GLY H H 8.001 0.01 1 62 56 56 GLY N N 107.602 0.02 1 63 57 57 LYS H H 7.203 0.01 1 64 57 57 LYS N N 118.809 0.02 1 65 61 61 ASP H H 8.889 0.01 1 66 61 61 ASP N N 125.442 0.02 1 67 62 62 GLU H H 9.139 0.01 1 68 62 62 GLU N N 116.301 0.02 1 69 66 66 ALA H H 7.19 0.01 1 70 66 66 ALA N N 120.45 0.02 1 71 68 68 VAL H H 7.912 0.01 1 72 68 68 VAL N N 120.204 0.02 1 73 69 69 LYS H H 8.324 0.01 1 74 69 69 LYS N N 117.825 0.02 1 75 72 72 ILE H H 8.079 0.01 1 76 72 72 ILE N N 111.58 0.02 1 77 73 73 ALA H H 6.839 0.01 1 78 73 73 ALA N N 121.416 0.02 1 79 76 76 ASP H H 8.407 0.01 1 80 76 76 ASP N N 117.331 0.02 1 81 77 77 CYS H H 7.619 0.01 1 82 77 77 CYS N N 117.894 0.02 1 83 78 78 ARG H H 7.649 0.01 1 84 78 78 ARG N N 122.199 0.02 1 85 80 80 GLY H H 7.438 0.01 1 86 80 80 GLY N N 107.811 0.02 1 87 81 81 PHE H H 7.411 0.01 1 88 81 81 PHE N N 109.002 0.02 1 89 82 82 LEU H H 8.765 0.01 1 90 82 82 LEU N N 122.47 0.02 1 91 83 83 LEU H H 9.645 0.01 1 92 83 83 LEU N N 128.685 0.02 1 93 85 85 GLY H H 8.728 0.01 1 94 85 85 GLY N N 111.554 0.02 1 95 86 86 PHE H H 7.365 0.01 1 96 86 86 PHE N N 119.358 0.02 1 97 88 88 ARG H H 8.214 0.01 1 98 88 88 ARG N N 114.496 0.02 1 99 89 89 THR H H 6.822 0.01 1 100 89 89 THR N N 105.765 0.02 1 101 90 90 ILE H H 9.292 0.01 1 102 90 90 ILE N N 122.798 0.02 1 103 92 92 GLN H H 7.096 0.01 1 104 92 92 GLN N N 115.681 0.02 1 105 93 93 ALA H H 7.403 0.01 1 106 93 93 ALA N N 123.744 0.02 1 107 95 95 ALA H H 7.896 0.01 1 108 95 95 ALA N N 122.012 0.02 1 109 97 97 LYS H H 7.432 0.01 1 110 97 97 LYS N N 120.942 0.02 1 111 98 98 GLU H H 8.601 0.01 1 112 98 98 GLU N N 120.887 0.02 1 113 99 99 ALA H H 7.429 0.01 1 114 99 99 ALA N N 112.925 0.02 1 115 100 100 GLY H H 7.825 0.01 1 116 100 100 GLY N N 107.558 0.02 1 117 101 101 ILE H H 8.074 0.01 1 118 101 101 ILE N N 121.805 0.02 1 119 102 102 ASN H H 7.916 0.01 1 120 102 102 ASN N N 124.414 0.02 1 121 103 103 VAL H H 8.619 0.01 1 122 103 103 VAL N N 114.83 0.02 1 123 106 106 VAL H H 8.872 0.01 1 124 106 106 VAL N N 123.431 0.02 1 125 107 107 LEU H H 8.841 0.01 1 126 107 107 LEU N N 124.871 0.02 1 127 108 108 GLU H H 8.695 0.01 1 128 108 108 GLU N N 124.952 0.02 1 129 109 109 PHE H H 9.254 0.01 1 130 109 109 PHE N N 130.771 0.02 1 131 110 110 ASP H H 8.675 0.01 1 132 110 110 ASP N N 128.102 0.02 1 133 111 111 VAL H H 7.368 0.01 1 134 111 111 VAL N N 126.268 0.02 1 135 113 113 ASP H H 8.711 0.01 1 136 113 113 ASP N N 123.355 0.02 1 137 114 114 GLU H H 8.972 0.01 1 138 114 114 GLU N N 114.613 0.02 1 139 121 121 VAL H H 8.673 0.01 1 140 121 121 VAL N N 114.605 0.02 1 141 122 122 GLY H H 7.221 0.01 1 142 122 122 GLY N N 105.225 0.02 1 143 123 123 ARG H H 7.574 0.01 1 144 123 123 ARG N N 120.739 0.02 1 145 124 124 ARG H H 8.735 0.01 1 146 124 124 ARG N N 125.312 0.02 1 147 127 127 ALA H H 8.987 0.01 1 148 127 127 ALA N N 129.51 0.02 1 149 129 129 SER H H 6.725 0.01 1 150 129 129 SER N N 107.487 0.02 1 151 130 130 GLY H H 8.52 0.01 1 152 130 130 GLY N N 113.18 0.02 1 153 132 132 VAL H H 7.813 0.01 1 154 132 132 VAL N N 119.386 0.02 1 155 133 133 TYR H H 9.108 0.01 1 156 133 133 TYR N N 123.51 0.02 1 157 134 134 HIS H H 8.35 0.01 1 158 134 134 HIS N N 120.952 0.02 1 159 136 136 LYS H H 9.4 0.01 1 160 136 136 LYS N N 120.071 0.02 1 161 138 138 ASN H H 8.483 0.01 1 162 138 138 ASN N N 114.036 0.02 1 163 141 141 LYS H H 10.031 0.01 1 164 141 141 LYS N N 124.135 0.02 1 165 143 143 GLU H H 8.07 0.01 1 166 143 143 GLU N N 125.583 0.02 1 167 144 144 GLY H H 8.82 0.01 1 168 144 144 GLY N N 111.789 0.02 1 169 145 145 LYS H H 7.913 0.01 1 170 145 145 LYS N N 119.398 0.02 1 171 146 146 ASP H H 8.972 0.01 1 172 146 146 ASP N N 119.928 0.02 1 173 147 147 ASP H H 7.836 0.01 1 174 147 147 ASP N N 127.167 0.02 1 175 148 148 VAL H H 6.271 0.01 1 176 148 148 VAL N N 115.015 0.02 1 177 149 149 THR H H 7.416 0.01 1 178 149 149 THR N N 105.533 0.02 1 179 150 150 GLY H H 7.784 0.01 1 180 150 150 GLY N N 111.121 0.02 1 181 151 151 GLU H H 7.286 0.01 1 182 151 151 GLU N N 118.337 0.02 1 183 152 152 GLU H H 8.622 0.01 1 184 152 152 GLU N N 119.645 0.02 1 185 153 153 LEU H H 7.856 0.01 1 186 153 153 LEU N N 120.979 0.02 1 187 154 154 THR H H 9.237 0.01 1 188 154 154 THR N N 114.284 0.02 1 189 155 155 THR H H 8.276 0.01 1 190 155 155 THR N N 115.07 0.02 1 191 156 156 ARG H H 9.721 0.01 1 192 156 156 ARG N N 127.02 0.02 1 193 161 161 GLU H H 9.107 0.01 1 194 161 161 GLU N N 124.425 0.02 1 195 162 162 GLU H H 9.13969 0.01 1 196 162 162 GLU N N 116.2858 0.02 1 197 164 164 VAL H H 8.184 0.01 1 198 164 164 VAL N N 123.305 0.02 1 199 165 165 ARG H H 8.59 0.01 1 200 165 165 ARG N N 116.93 0.02 1 201 166 166 LYS H H 7.569 0.01 1 202 166 166 LYS N N 120.025 0.02 1 203 173 173 GLN H H 8.259 0.01 1 204 173 173 GLN N N 118.275 0.02 1 205 174 174 MET H H 8.076 0.01 1 206 174 174 MET N N 115.645 0.02 1 207 175 175 THR H H 7.991 0.01 1 208 175 175 THR N N 113.356 0.02 1 209 176 176 ALA H H 8.03 0.01 1 210 176 176 ALA N N 126.073 0.02 1 211 179 179 ILE H H 8.274 0.01 1 212 179 179 ILE N N 121.781 0.02 1 213 180 180 GLY H H 7.821 0.01 1 214 180 180 GLY N N 108.104 0.02 1 215 182 182 TYR H H 8.783 0.01 1 216 182 182 TYR N N 117.665 0.02 1 217 184 184 LYS H H 7.518 0.01 1 218 184 184 LYS N N 123.432 0.02 1 219 185 185 GLU H H 7.689 0.01 1 220 185 185 GLU N N 120.062 0.02 1 221 186 186 ALA H H 8.331 0.01 1 222 186 186 ALA N N 122.926 0.02 1 223 187 187 GLU H H 8.014 0.01 1 224 187 187 GLU N N 122.312 0.02 1 225 188 188 ALA H H 7.415 0.01 1 226 188 188 ALA N N 118.644 0.02 1 227 189 189 GLY H H 7.776 0.01 1 228 189 189 GLY N N 105.258 0.02 1 229 190 190 ASN H H 8.126 0.01 1 230 190 190 ASN N N 116.976 0.02 1 231 191 191 THR H H 7.47 0.01 1 232 191 191 THR N N 114.015 0.02 1 233 192 192 LYS H H 7.775 0.01 1 234 192 192 LYS N N 122.797 0.02 1 235 193 193 TYR H H 8.4 0.01 1 236 193 193 TYR N N 124.786 0.02 1 237 194 194 ALA H H 8.429 0.01 1 238 194 194 ALA N N 130.921 0.02 1 239 195 195 LYS H H 8.275 0.01 1 240 195 195 LYS N N 122.461 0.02 1 241 196 196 VAL H H 9.074 0.01 1 242 196 196 VAL N N 125.649 0.02 1 243 197 197 ASP H H 8.637 0.01 1 244 197 197 ASP N N 124.662 0.02 1 245 198 198 GLY H H 8.289 0.01 1 246 198 198 GLY N N 112.132 0.02 1 247 199 199 THR H H 8.499 0.01 1 248 199 199 THR N N 110.879 0.02 1 249 200 200 LYS H H 6.517 0.01 1 250 200 200 LYS N N 121.701 0.02 1 251 204 204 GLU H H 7.364 0.01 1 252 204 204 GLU N N 117.776 0.02 1 253 205 205 VAL H H 7.822 0.01 1 254 205 205 VAL N N 121.534 0.02 1 255 207 207 ALA H H 7.163 0.01 1 256 207 207 ALA N N 120.43 0.02 1 257 208 208 ASP H H 8.168 0.01 1 258 208 208 ASP N N 121.328 0.02 1 259 209 209 LEU H H 8.479 0.01 1 260 209 209 LEU N N 120.612 0.02 1 261 210 210 GLU H H 8.356 0.01 1 262 210 210 GLU N N 118.924 0.02 1 263 212 212 ILE H H 7.495 0.01 1 264 212 212 ILE N N 119.278 0.02 1 265 214 214 GLY H H 7.592 0.01 1 266 214 214 GLY N N 112.612 0.02 1 stop_ save_