data_27954 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Adenylate kinase mutant R119K bound to ATP ; _BMRB_accession_number 27954 _BMRB_flat_file_name bmr27954.str _Entry_type original _Submission_date 2019-06-24 _Accession_date 2019-06-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Adenylate kinase mutant R119K bound to ATP' 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" 158 "15N chemical shifts" 158 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' 27007 'Adenylate kinase R119A mutant bound to Ap5A' 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 2019-06-24 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 _Saveframe_category molecular_system _Mol_system_name 'Adenylare kinase R119K' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Protein $Adenylate_kinase ATP $entity_ATP stop_ _System_molecular_weight 23557 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Adenylate_kinase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Adenylate_kinase _Molecular_mass 23557 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 214 _Mol_residue_sequence ; MRIILLGAPGAGKGTQAQFI MEKYGIPQISTGDMLRAAVK SGSELGKQAKDIMDAGKLVT DELVIALVKERIAQEDCRNG FLLDGFPRTIPQADAMKEAG INVDYVLEFDVPDELIVDKI 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 LYS 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_ATP _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ATP (ADENOSINE-5'-TRIPHOSPHATE)" _BMRB_code ATP _PDB_code ATP _Molecular_mass 507.181 _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 PG PG P . 0 . ? O1G O1G O . 0 . ? O2G O2G O . 0 . ? O3G O3G O . 0 . ? PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? O3B O3B O . 0 . ? PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O3A O3A O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? N6 N6 N . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HOG2 HOG2 H . 0 . ? HOG3 HOG3 H . 0 . ? HOB2 HOB2 H . 0 . ? HOA2 HOA2 H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN61 HN61 H . 0 . ? HN62 HN62 H . 0 . ? H2 H2 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 PG O1G ? ? SING PG O2G ? ? SING PG O3G ? ? SING PG O3B ? ? SING O2G HOG2 ? ? SING O3G HOG3 ? ? DOUB PB O1B ? ? SING PB O2B ? ? SING PB O3B ? ? SING PB O3A ? ? SING O2B HOB2 ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O3A ? ? SING PA O5' ? ? SING O2A HOA2 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? SING C6 N6 ? ? DOUB C6 N1 ? ? SING N6 HN61 ? ? SING N6 HN62 ? ? SING N1 C2 ? ? DOUB C2 N3 ? ? SING C2 H2 ? ? SING N3 C4 ? ? 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 $Adenylate_kinase '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 'recombinant technology' . Escherichia coli BL21(DE3) pEAK91 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Adenylate kinase saturated with ATP' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Adenylate_kinase 200 uM '[U-100% 15N]' ADENOSINE-5'-TRIPHOSPHATE 10 mM 'natural abundance' MOPS 30 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D2O 7 '% v/v' '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.6 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 'chemical shift assignment' 'peak picking' 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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 7 0 pH pressure 1 . atm temperature 298 0 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 TMPS H 1 'methyl protons' ppm 0 internal direct . . . 1 TMPS N 15 'methyl protons' ppm 0 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' 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 Protein _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 9.562 0.01 1 2 2 2 ARG N N 126.599 0.05 1 3 3 3 ILE H H 8.443 0.01 1 4 3 3 ILE N N 124.389 0.05 1 5 4 4 ILE H H 8.614 0.01 1 6 4 4 ILE N N 126.244 0.05 1 7 5 5 LEU H H 8.356 0.01 1 8 5 5 LEU N N 128.566 0.05 1 9 6 6 LEU H H 9.274 0.01 1 10 6 6 LEU N N 127.730 0.05 1 11 7 7 GLY H H 8.147 0.01 1 12 7 7 GLY N N 108.399 0.05 1 13 8 8 ALA H H 9.086 0.01 1 14 8 8 ALA N N 126.406 0.05 1 15 10 10 GLY H H 9.002 0.01 1 16 10 10 GLY N N 112.510 0.05 1 17 16 16 GLN H H 7.109 0.01 1 18 16 16 GLN N N 117.972 0.05 1 19 18 18 GLN H H 7.748 0.01 1 20 18 18 GLN N N 115.072 0.05 1 21 19 19 PHE H H 7.091 0.01 1 22 19 19 PHE N N 119.158 0.05 1 23 20 20 ILE H H 7.884 0.01 1 24 20 20 ILE N N 120.048 0.05 1 25 22 22 GLU H H 7.804 0.01 1 26 22 22 GLU N N 117.899 0.05 1 27 24 24 TYR H H 7.675 0.01 1 28 24 24 TYR N N 112.483 0.05 1 29 25 25 GLY H H 7.671 0.01 1 30 25 25 GLY N N 111.159 0.05 1 31 28 28 GLN H H 8.177 0.01 1 32 28 28 GLN N N 119.664 0.05 1 33 29 29 ILE H H 9.458 0.01 1 34 29 29 ILE N N 129.077 0.05 1 35 31 31 THR H H 9.242 0.01 1 36 31 31 THR N N 117.949 0.05 1 37 32 32 GLY H H 9.298 0.01 1 38 32 32 GLY N N 110.816 0.05 1 39 33 33 ASP H H 7.660 0.01 1 40 33 33 ASP N N 121.718 0.05 1 41 35 35 LEU H H 8.483 0.01 1 42 35 35 LEU N N 121.949 0.05 1 43 37 37 ALA H H 8.031 0.01 1 44 37 37 ALA N N 121.012 0.05 1 45 38 38 ALA H H 8.048 0.01 1 46 38 38 ALA N N 121.832 0.05 1 47 39 39 VAL H H 8.141 0.01 1 48 39 39 VAL N N 118.422 0.05 1 49 40 40 LYS H H 7.744 0.01 1 50 40 40 LYS N N 119.642 0.05 1 51 41 41 SER H H 7.873 0.01 1 52 41 41 SER N N 113.213 0.05 1 53 42 42 GLY H H 7.749 0.01 1 54 42 42 GLY N N 109.731 0.05 1 55 43 43 SER H H 7.714 0.01 1 56 43 43 SER N N 114.985 0.05 1 57 44 44 GLU H H 8.894 0.01 1 58 44 44 GLU N N 122.144 0.05 1 59 47 47 LYS H H 8.300 0.01 1 60 47 47 LYS N N 121.824 0.05 1 61 48 48 GLN H H 7.545 0.01 1 62 48 48 GLN N N 118.116 0.05 1 63 49 49 ALA H H 8.240 0.01 1 64 49 49 ALA N N 120.350 0.05 1 65 52 52 ILE H H 7.364 0.01 1 66 52 52 ILE N N 120.732 0.05 1 67 54 54 ASP H H 8.968 0.01 1 68 54 54 ASP N N 121.523 0.05 1 69 55 55 ALA H H 7.223 0.01 1 70 55 55 ALA N N 120.032 0.05 1 71 57 57 LYS H H 7.302 0.01 1 72 57 57 LYS N N 118.935 0.05 1 73 60 60 THR H H 6.857 0.01 1 74 60 60 THR N N 116.909 0.05 1 75 61 61 ASP H H 8.875 0.01 1 76 61 61 ASP N N 124.075 0.05 1 77 62 62 GLU H H 8.943 0.01 1 78 62 62 GLU N N 116.608 0.05 1 79 63 63 LEU H H 7.185 0.01 1 80 63 63 LEU N N 120.209 0.05 1 81 66 66 ALA H H 7.331 0.01 1 82 66 66 ALA N N 121.349 0.05 1 83 67 67 LEU H H 8.430 0.01 1 84 67 67 LEU N N 121.035 0.05 1 85 68 68 VAL H H 8.130 0.01 1 86 68 68 VAL N N 121.359 0.05 1 87 70 70 GLU H H 7.347 0.01 1 88 70 70 GLU N N 116.823 0.05 1 89 72 72 ILE H H 8.131 0.01 1 90 72 72 ILE N N 111.196 0.05 1 91 73 73 ALA H H 6.905 0.01 1 92 73 73 ALA N N 121.809 0.05 1 93 74 74 GLN H H 7.185 0.01 1 94 74 74 GLN N N 116.618 0.05 1 95 75 75 GLU H H 8.912 0.01 1 96 75 75 GLU N N 122.095 0.05 1 97 76 76 ASP H H 8.422 0.01 1 98 76 76 ASP N N 117.251 0.05 1 99 77 77 CYS H H 7.637 0.01 1 100 77 77 CYS N N 117.977 0.05 1 101 78 78 ARG H H 7.644 0.01 1 102 78 78 ARG N N 122.264 0.05 1 103 79 79 ASN H H 8.810 0.01 1 104 79 79 ASN N N 114.686 0.05 1 105 80 80 GLY H H 7.495 0.01 1 106 80 80 GLY N N 108.100 0.05 1 107 81 81 PHE H H 7.482 0.01 1 108 81 81 PHE N N 109.008 0.05 1 109 82 82 LEU H H 8.782 0.01 1 110 82 82 LEU N N 122.375 0.05 1 111 83 83 LEU H H 9.535 0.01 1 112 83 83 LEU N N 128.370 0.05 1 113 85 85 GLY H H 8.747 0.01 1 114 85 85 GLY N N 111.970 0.05 1 115 86 86 PHE H H 7.350 0.01 1 116 86 86 PHE N N 119.611 0.05 1 117 88 88 ARG H H 8.356 0.01 1 118 88 88 ARG N N 114.237 0.05 1 119 89 89 THR H H 6.924 0.01 1 120 89 89 THR N N 106.239 0.05 1 121 90 90 ILE H H 9.195 0.01 1 122 90 90 ILE N N 122.267 0.05 1 123 92 92 GLN H H 7.179 0.01 1 124 92 92 GLN N N 116.105 0.05 1 125 93 93 ALA H H 7.546 0.01 1 126 93 93 ALA N N 124.289 0.05 1 127 94 94 ASP H H 8.905 0.01 1 128 94 94 ASP N N 119.923 0.05 1 129 97 97 LYS H H 7.494 0.01 1 130 97 97 LYS N N 120.806 0.05 1 131 98 98 GLU H H 8.500 0.01 1 132 98 98 GLU N N 121.133 0.05 1 133 99 99 ALA H H 7.453 0.01 1 134 99 99 ALA N N 113.070 0.05 1 135 100 100 GLY H H 7.822 0.01 1 136 100 100 GLY N N 107.147 0.05 1 137 101 101 ILE H H 7.943 0.01 1 138 101 101 ILE N N 122.586 0.05 1 139 102 102 ASN H H 7.907 0.01 1 140 102 102 ASN N N 124.138 0.05 1 141 103 103 VAL H H 8.475 0.01 1 142 103 103 VAL N N 114.137 0.05 1 143 105 105 TYR H H 7.520 0.01 1 144 105 105 TYR N N 114.195 0.05 1 145 106 106 VAL H H 8.885 0.01 1 146 106 106 VAL N N 123.360 0.05 1 147 107 107 LEU H H 8.868 0.01 1 148 107 107 LEU N N 124.834 0.05 1 149 109 109 PHE H H 9.273 0.01 1 150 109 109 PHE N N 130.796 0.05 1 151 110 110 ASP H H 8.681 0.01 1 152 110 110 ASP N N 128.106 0.05 1 153 111 111 VAL H H 7.362 0.01 1 154 111 111 VAL N N 126.246 0.05 1 155 113 113 ASP H H 8.734 0.01 1 156 113 113 ASP N N 123.761 0.05 1 157 114 114 GLU H H 8.958 0.01 1 158 114 114 GLU N N 114.524 0.05 1 159 115 115 LEU H H 7.079 0.01 1 160 115 115 LEU N N 118.724 0.05 1 161 116 116 ILE H H 7.362 0.01 1 162 116 116 ILE N N 122.036 0.05 1 163 117 117 VAL H H 8.206 0.01 1 164 117 117 VAL N N 117.506 0.05 1 165 121 121 VAL H H 8.633 0.01 1 166 121 121 VAL N N 115.115 0.05 1 167 122 122 GLY H H 7.363 0.01 1 168 122 122 GLY N N 106.209 0.05 1 169 123 123 ARG H H 7.608 0.01 1 170 123 123 ARG N N 120.771 0.05 1 171 124 124 ARG H H 8.782 0.01 1 172 124 124 ARG N N 125.445 0.05 1 173 126 126 HIS H H 9.109 0.01 1 174 126 126 HIS N N 126.666 0.05 1 175 127 127 ALA H H 9.001 0.01 1 176 127 127 ALA N N 129.565 0.05 1 177 129 129 SER H H 6.734 0.01 1 178 129 129 SER N N 107.451 0.05 1 179 130 130 GLY H H 8.535 0.01 1 180 130 130 GLY N N 113.145 0.05 1 181 131 131 ARG H H 8.386 0.01 1 182 131 131 ARG N N 122.104 0.05 1 183 132 132 VAL H H 7.835 0.01 1 184 132 132 VAL N N 119.680 0.05 1 185 133 133 TYR H H 9.145 0.01 1 186 133 133 TYR N N 123.856 0.05 1 187 134 134 HIS H H 8.350 0.01 1 188 134 134 HIS N N 120.809 0.05 1 189 135 135 VAL H H 8.145 0.01 1 190 135 135 VAL N N 120.786 0.05 1 191 136 136 LYS H H 9.437 0.01 1 192 136 136 LYS N N 120.016 0.05 1 193 137 137 PHE H H 8.213 0.01 1 194 137 137 PHE N N 117.074 0.05 1 195 138 138 ASN H H 8.528 0.01 1 196 138 138 ASN N N 114.139 0.05 1 197 141 141 LYS H H 10.043 0.01 1 198 141 141 LYS N N 124.177 0.05 1 199 142 142 VAL H H 8.773 0.01 1 200 142 142 VAL N N 120.669 0.05 1 201 143 143 GLU H H 8.078 0.01 1 202 143 143 GLU N N 125.559 0.05 1 203 144 144 GLY H H 8.830 0.01 1 204 144 144 GLY N N 111.786 0.05 1 205 145 145 LYS H H 7.925 0.01 1 206 145 145 LYS N N 119.345 0.05 1 207 146 146 ASP H H 8.980 0.01 1 208 146 146 ASP N N 119.909 0.05 1 209 147 147 ASP H H 7.837 0.01 1 210 147 147 ASP N N 127.148 0.05 1 211 148 148 VAL H H 6.279 0.01 1 212 148 148 VAL N N 114.986 0.05 1 213 149 149 THR H H 7.421 0.01 1 214 149 149 THR N N 105.522 0.05 1 215 150 150 GLY H H 7.793 0.01 1 216 150 150 GLY N N 111.111 0.05 1 217 152 152 GLU H H 8.629 0.01 1 218 152 152 GLU N N 119.629 0.05 1 219 153 153 LEU H H 7.856 0.01 1 220 153 153 LEU N N 120.949 0.05 1 221 154 154 THR H H 9.246 0.01 1 222 154 154 THR N N 114.328 0.05 1 223 155 155 THR H H 8.303 0.01 1 224 155 155 THR N N 115.616 0.05 1 225 156 156 ARG H H 9.766 0.01 1 226 156 156 ARG N N 127.384 0.05 1 227 158 158 ASP H H 8.344 0.01 1 228 158 158 ASP N N 114.552 0.05 1 229 159 159 ASP H H 7.371 0.01 1 230 159 159 ASP N N 116.425 0.05 1 231 160 160 GLN H H 6.974 0.01 1 232 160 160 GLN N N 117.179 0.05 1 233 161 161 GLU H H 9.132 0.01 1 234 161 161 GLU N N 124.452 0.05 1 235 162 162 GLU H H 9.190 0.01 1 236 162 162 GLU N N 116.301 0.05 1 237 163 163 THR H H 7.136 0.01 1 238 163 163 THR N N 116.387 0.05 1 239 164 164 VAL H H 8.158 0.01 1 240 164 164 VAL N N 123.143 0.05 1 241 165 165 ARG H H 8.654 0.01 1 242 165 165 ARG N N 116.773 0.05 1 243 166 166 LYS H H 7.628 0.01 1 244 166 166 LYS N N 120.102 0.05 1 245 172 172 HIS H H 8.744 0.01 1 246 172 172 HIS N N 120.414 0.05 1 247 173 173 GLN H H 8.314 0.01 1 248 173 173 GLN N N 118.268 0.05 1 249 174 174 MET H H 7.926 0.01 1 250 174 174 MET N N 115.541 0.05 1 251 175 175 THR H H 8.074 0.01 1 252 175 175 THR N N 113.462 0.05 1 253 176 176 ALA H H 8.178 0.01 1 254 176 176 ALA N N 126.017 0.05 1 255 178 178 LEU H H 7.225 0.01 1 256 178 178 LEU N N 119.100 0.05 1 257 179 179 ILE H H 8.315 0.01 1 258 179 179 ILE N N 121.439 0.05 1 259 180 180 GLY H H 7.815 0.01 1 260 180 180 GLY N N 107.928 0.05 1 261 181 181 TYR H H 7.822 0.01 1 262 181 181 TYR N N 123.732 0.05 1 263 182 182 TYR H H 8.810 0.01 1 264 182 182 TYR N N 118.191 0.05 1 265 184 184 LYS H H 7.460 0.01 1 266 184 184 LYS N N 123.342 0.05 1 267 185 185 GLU H H 7.803 0.01 1 268 185 185 GLU N N 120.441 0.05 1 269 186 186 ALA H H 8.330 0.01 1 270 186 186 ALA N N 122.871 0.05 1 271 187 187 GLU H H 7.967 0.01 1 272 187 187 GLU N N 122.145 0.05 1 273 188 188 ALA H H 7.424 0.01 1 274 188 188 ALA N N 118.683 0.05 1 275 189 189 GLY H H 7.769 0.01 1 276 189 189 GLY N N 105.270 0.05 1 277 190 190 ASN H H 8.121 0.01 1 278 190 190 ASN N N 117.100 0.05 1 279 191 191 THR H H 7.463 0.01 1 280 191 191 THR N N 113.885 0.05 1 281 192 192 LYS H H 7.782 0.01 1 282 192 192 LYS N N 122.758 0.05 1 283 193 193 TYR H H 8.304 0.01 1 284 193 193 TYR N N 124.350 0.05 1 285 194 194 ALA H H 8.336 0.01 1 286 194 194 ALA N N 130.610 0.05 1 287 195 195 LYS H H 8.248 0.01 1 288 195 195 LYS N N 122.516 0.05 1 289 196 196 VAL H H 9.091 0.01 1 290 196 196 VAL N N 125.964 0.05 1 291 198 198 GLY H H 8.308 0.01 1 292 198 198 GLY N N 112.082 0.05 1 293 199 199 THR H H 8.558 0.01 1 294 199 199 THR N N 111.359 0.05 1 295 200 200 LYS H H 6.519 0.01 1 296 200 200 LYS N N 121.676 0.05 1 297 202 202 VAL H H 8.385 0.01 1 298 202 202 VAL N N 123.454 0.05 1 299 203 203 ALA H H 8.761 0.01 1 300 203 203 ALA N N 119.564 0.05 1 301 204 204 GLU H H 7.350 0.01 1 302 204 204 GLU N N 117.701 0.05 1 303 205 205 VAL H H 7.814 0.01 1 304 205 205 VAL N N 121.388 0.05 1 305 207 207 ALA H H 7.169 0.01 1 306 207 207 ALA N N 120.422 0.05 1 307 209 209 LEU H H 8.489 0.01 1 308 209 209 LEU N N 120.570 0.05 1 309 211 211 LYS H H 7.585 0.01 1 310 211 211 LYS N N 118.775 0.05 1 311 212 212 ILE H H 7.533 0.01 1 312 212 212 ILE N N 119.265 0.05 1 313 213 213 LEU H H 8.072 0.01 1 314 213 213 LEU N N 117.170 0.05 1 315 214 214 GLY H H 7.582 0.01 1 316 214 214 GLY N N 112.565 0.05 1 stop_ save_