data_19093 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 15N Chemical Shift Assignments for R156K mutant Escherichia coli Adenylate Kinase with 20mM ADP and magnesium at 293K ; _BMRB_accession_number 19093 _BMRB_flat_file_name bmr19093.str _Entry_type original _Submission_date 2013-03-14 _Accession_date 2013-03-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Assignments for EAdk in the presence of the magnesium co-factor.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kerns 'S. Jordan' J . 2 Kern Dorothee . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 185 "15N chemical shifts" 192 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-12-18 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19089 'EADK_CPMG_ADP (20, 25, 30, 40C)' 19090 'EADK_CPMG_CaADP (25C)' 19091 'EADK_CPMG_MgADP (25C)' 19092 'EADK_R156K_CPMG_ADP (20C)' stop_ _Original_release_date 2014-12-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Catalytic Strategies used by Kinases in Phosphoryl-Transfer Reactions' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kerns 'S. Jordan' J . 2 Agafonov Roman V. . 3 Cho Young-Jin . . 4 Pontiggia Francesco . . 5 Otten Renee . . 6 Pachov Dimitr V. . 7 Phung Lien A. . 8 Murphy Padraig N. . 9 Thai Vu . . 10 Hagan Michael F. . 11 Kern Dorothee . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'adenylate kinase with ADP' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'adenylate kinase' $adenylate_kinase_R156K_mutant ADP $entity_ADP MG $entity_MG 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_adenylate_kinase_R156K_mutant _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common adenylate_kinase_R156K_mutant _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 214 _Mol_residue_sequence ; MRIILLGAPGAGKGTQAQFI MEKYGIPQISTGDMLRAAVK SGSELGKQAKDIMDAGKLVT DELVIALVKERIAQEDCRNG FLLDGFPRTIPQADAMKEAG INVDYVLEFDVPDELIVDRI VGRRVHAPSGRVYHVKFNPP KVEGKDDVTGEELTTKKDDQ 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 ARG 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 LYS 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 2015-11-04 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 BMRB 18683 adenylate_kinase 100.00 214 99.53 100.00 4.80e-151 BMRB 18685 adenylate_kinase 100.00 214 99.53 100.00 4.80e-151 BMRB 18686 adenylate_kinase 100.00 214 99.07 99.53 3.44e-150 BMRB 18687 adenylate_kinase 100.00 214 99.53 100.00 4.80e-151 BMRB 19089 adenylate_kinase_wild_type 100.00 214 99.53 100.00 4.80e-151 BMRB 19090 adenylate_kinase_wild_type 100.00 214 99.53 100.00 4.80e-151 BMRB 19091 adenylate_kinase_wild_type 100.00 214 99.53 100.00 4.80e-151 BMRB 19092 adenylate_kinase_R156K_mutant 100.00 214 100.00 100.00 1.31e-151 BMRB 25353 Kinase 100.00 214 99.07 99.53 4.93e-150 BMRB 25357 Adenylate_Kinase_Y171W 100.00 214 99.07 100.00 1.13e-150 BMRB 25360 Adenylate_Kinase_P177A 100.00 214 99.07 99.53 4.93e-150 BMRB 25361 Adenylate_Kinase_Y171W 100.00 214 99.07 100.00 1.13e-150 BMRB 25362 Adenylate_Kinase_Y171W 100.00 214 99.07 100.00 1.13e-150 BMRB 4152 "Adenylate kinase" 100.00 214 99.53 100.00 4.80e-151 BMRB 4193 "Adenylate kinase" 100.00 214 99.53 100.00 4.80e-151 BMRB 4350 "Adenylate kinase from E. coli" 100.00 214 99.53 100.00 4.80e-151 PDB 1AKE "Structure Of The Complex Between Adenylate Kinase From Escherichia Coli And The Inhibitor Ap5a Refined At 1.9 Angstroms Resolut" 100.00 214 99.53 100.00 4.80e-151 PDB 1ANK "The Closed Conformation Of A Highly Flexible Protein: The Structure Of E. Cloi Adenylate Kinase With Bound Amp And Amppnp" 100.00 214 99.53 100.00 4.80e-151 PDB 1E4V "Mutant G10v Of Adenylate Kinase From E. Coli, Modified In The Gly-Loop" 100.00 214 99.07 99.53 6.00e-150 PDB 1E4Y "Mutant P9l Of Adenylate Kinase From E. Coli, Modified In The Gly-Loop" 100.00 214 98.60 99.07 1.24e-148 PDB 2ECK "Structure Of Phosphotransferase" 100.00 214 99.53 100.00 4.80e-151 PDB 3HPQ "Crystal Structure Of Wild-Type Adenylate Kinase From E. Coli, In Complex With Ap5a" 100.00 214 99.53 100.00 4.80e-151 PDB 3HPR "Crystal Structure Of V148g Adenylate Kinase From E. Coli, In Complex With Ap5a" 100.00 214 99.07 99.53 6.00e-150 PDB 3X2S "Crystal Structure Of Pyrene-conjugated Adenylate Kinase" 100.00 214 98.13 98.60 2.56e-148 PDB 4AKE "Adenylate Kinase" 100.00 214 99.53 100.00 4.80e-151 PDB 4JZK "Crystal Structure Of Adenylate Kinase Of E. Coli With Adp/amp Bound" 100.00 214 99.53 100.00 4.80e-151 PDB 4X8H "Crystal Structure Of E. Coli Adenylate Kinase P177a Mutant" 100.00 214 99.07 99.53 4.93e-150 PDB 4X8L "Crystal Structure Of E. Coli Adenylate Kinase P177a Mutant In Complex With Inhibitor Ap5a" 100.00 214 99.07 99.53 4.93e-150 PDB 4X8M "Crystal Structure Of E. Coli Adenylate Kinase Y171w Mutant" 100.00 214 99.07 100.00 1.13e-150 PDB 4X8O "Crystal Structure Of E. Coli Adenylate Kinase Y171w Mutant In Complex With Inhibitor Ap5a" 100.00 214 99.07 100.00 1.13e-150 DBJ BAA14303 "adenylate kinase [Escherichia coli K-12]" 50.00 107 99.07 100.00 3.66e-68 DBJ BAB33950 "adenylate kinase [Escherichia coli O157:H7 str. Sakai]" 100.00 214 99.53 100.00 4.80e-151 DBJ BAE76253 "adenylate kinase [Escherichia coli str. K12 substr. W3110]" 100.00 214 99.53 100.00 4.80e-151 DBJ BAG76023 "adenylate kinase [Escherichia coli SE11]" 100.00 214 99.53 100.00 4.80e-151 DBJ BAI23848 "adenylate kinase Adk [Escherichia coli O26:H11 str. 11368]" 100.00 214 99.53 100.00 4.80e-151 EMBL CAA26840 "unnamed protein product [Escherichia coli]" 100.00 214 99.53 100.00 4.80e-151 EMBL CAF33430 "adenylate kinase [Escherichia coli]" 71.96 154 99.35 100.00 1.14e-105 EMBL CAF33431 "adenylate kinase, partial [Escherichia coli]" 71.96 154 99.35 100.00 1.14e-105 EMBL CAF33432 "adenylate kinase, partial [Escherichia coli]" 71.96 154 99.35 100.00 1.14e-105 EMBL CAF33433 "adenylate kinase, partial [Escherichia coli]" 71.96 154 99.35 100.00 1.14e-105 GB AAA23461 "adk ORF [Escherichia coli]" 100.00 214 99.53 100.00 4.80e-151 GB AAB40228 "adenylate kinase [Escherichia coli]" 100.00 233 99.53 100.00 1.87e-151 GB AAC73576 "adenylate kinase [Escherichia coli str. K-12 substr. MG1655]" 100.00 214 99.53 100.00 4.80e-151 GB AAG54823 "adenylate kinase activity; pleiotropic effects on glycerol-3-phosphate acyltransferase activity [Escherichia coli O157:H7 str. " 100.00 214 99.53 100.00 4.80e-151 GB AAM94352 "adenylate kinase [Escherichia coli]" 79.91 171 99.42 100.00 3.81e-119 REF NP_308554 "adenylate kinase [Escherichia coli O157:H7 str. Sakai]" 100.00 214 99.53 100.00 4.80e-151 REF NP_415007 "adenylate kinase [Escherichia coli str. K-12 substr. MG1655]" 100.00 214 99.53 100.00 4.80e-151 REF NP_706367 "adenylate kinase [Shigella flexneri 2a str. 301]" 100.00 214 99.07 99.53 6.48e-150 REF WP_001220233 "MULTISPECIES: adenylate kinase [Proteobacteria]" 100.00 214 99.53 100.00 4.80e-151 REF WP_001220235 "adenylate kinase [Shigella flexneri]" 100.00 214 99.07 99.53 6.48e-150 SP A7ZIN4 "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" 100.00 214 99.53 100.00 4.80e-151 SP A7ZXD2 "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" 100.00 214 99.53 100.00 4.80e-151 SP B1IZC0 "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" 100.00 214 99.53 100.00 4.80e-151 SP B1LJN2 "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" 100.00 214 99.53 100.00 4.80e-151 SP B1XFR1 "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" 100.00 214 99.53 100.00 4.80e-151 stop_ save_ ############# # Ligands # ############# save_ADP _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ADP (ADENOSINE-5'-DIPHOSPHATE)" _BMRB_code ADP _PDB_code ADP _Molecular_mass 427.201 _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 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 . ? HOB2 HOB2 H . 0 . ? HOB3 HOB3 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 PB O1B ? ? SING PB O2B ? ? SING PB O3B ? ? SING PB O3A ? ? SING O2B HOB2 ? ? SING O3B HOB3 ? ? 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_ save_MG _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_MG (MAGNESIUM ION)" _BMRB_code MG _PDB_code MG _Molecular_mass 24.305 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons MG MG MG . 2 . ? 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_R156K_mutant '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_R156K_mutant 'recombinant technology' . Escherichia coli . pEMBL9 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_R156K_mutant 2 mM '[U-13C; U-15N]' $entity_ADP 20 mM 'natural abundance' $entity_MG 20 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' 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' _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 9.5577 0.0000 1 2 2 2 ARG N N 126.0442 0.0000 1 3 3 3 ILE H H 8.2636 0.0000 1 4 3 3 ILE N N 124.4415 0.0000 1 5 4 4 ILE H H 8.5996 0.0000 1 6 4 4 ILE N N 125.9200 0.0000 1 7 5 5 LEU H H 8.0334 0.0000 1 8 5 5 LEU N N 124.5791 0.0000 1 9 6 6 LEU H H 9.4710 0.0000 1 10 6 6 LEU N N 126.3618 0.0000 1 11 7 7 GLY H H 8.8409 0.0000 1 12 7 7 GLY N N 109.9202 0.0000 1 13 8 8 ALA H H 8.7552 0.0000 1 14 8 8 ALA N N 128.0996 0.0000 1 15 12 12 GLY H H 8.3239 0.0000 1 16 12 12 GLY N N 108.0517 0.0000 1 17 13 13 LYS H H 9.8910 0.0000 1 18 13 13 LYS N N 125.1994 0.0000 1 19 15 15 THR H H 8.6372 0.0000 1 20 15 15 THR N N 121.1717 0.0000 1 21 16 16 GLN H H 7.6882 0.0000 1 22 16 16 GLN N N 118.2990 0.0000 1 23 17 17 ALA H H 9.2330 0.0000 1 24 17 17 ALA N N 124.8340 0.0000 1 25 18 18 GLN H H 7.0647 0.0000 1 26 18 18 GLN N N 114.5721 0.0000 1 27 19 19 PHE H H 6.6373 0.0000 1 28 19 19 PHE N N 118.2615 0.0000 1 29 20 20 ILE H H 7.7358 0.0000 1 30 20 20 ILE N N 122.1176 0.0000 1 31 21 21 MET H H 8.4334 0.0000 1 32 21 21 MET N N 120.6180 0.0000 1 33 22 22 GLU H H 7.4139 0.0000 1 34 22 22 GLU N N 118.7835 0.0000 1 35 23 23 LYS H H 7.9583 0.0000 1 36 23 23 LYS N N 119.7917 0.0000 1 37 24 24 TYR H H 8.0525 0.0000 1 38 24 24 TYR N N 113.8747 0.0000 1 39 25 25 GLY H H 7.7148 0.0000 1 40 25 25 GLY N N 110.5624 0.0000 1 41 26 26 ILE H H 6.7898 0.0000 1 42 26 26 ILE N N 112.6825 0.0000 1 43 29 29 ILE H H 9.6007 0.0000 1 44 29 29 ILE N N 132.0460 0.0000 1 45 30 30 SER H H 8.5686 0.0000 1 46 30 30 SER N N 122.5198 0.0000 1 47 31 31 THR H H 7.8349 0.0000 1 48 31 31 THR N N 118.8698 0.0000 1 49 32 32 GLY H H 9.8263 0.0000 1 50 32 32 GLY N N 112.5003 0.0000 1 51 33 33 ASP H H 7.7917 0.0000 1 52 33 33 ASP N N 122.7411 0.0000 1 53 35 35 LEU H H 8.3747 0.0000 1 54 35 35 LEU N N 123.7369 0.0000 1 55 36 36 ARG N N 119.8253 0.0000 1 56 37 37 ALA H H 7.9758 0.0000 1 57 37 37 ALA N N 122.6717 0.0000 1 58 38 38 ALA H H 7.8006 0.0000 1 59 38 38 ALA N N 123.9736 0.0000 1 60 39 39 VAL H H 8.2359 0.0000 1 61 39 39 VAL N N 120.2750 0.0000 1 62 40 40 LYS H H 7.8568 0.0000 1 63 40 40 LYS N N 121.2090 0.0000 1 64 41 41 SER H H 7.9301 0.0000 1 65 41 41 SER N N 113.5960 0.0000 1 66 42 42 GLY H H 7.7138 0.0000 1 67 42 42 GLY N N 110.6865 0.0000 1 68 43 43 SER H H 7.6235 0.0000 1 69 43 43 SER N N 115.3884 0.0000 1 70 44 44 GLU N N 122.9699 0.0000 1 71 45 45 LEU H H 8.1679 0.0000 1 72 45 45 LEU N N 120.9094 0.0000 1 73 46 46 GLY H H 7.8340 0.0000 1 74 46 46 GLY N N 108.0011 0.0000 1 75 47 47 LYS H H 8.2673 0.0000 1 76 47 47 LYS N N 121.9282 0.0000 1 77 48 48 GLN H H 7.5959 0.0000 1 78 48 48 GLN N N 118.1977 0.0000 1 79 49 49 ALA H H 8.1277 0.0000 1 80 49 49 ALA N N 120.8140 0.0000 1 81 50 50 LYS H H 7.9228 0.0000 1 82 50 50 LYS N N 119.1149 0.0000 1 83 51 51 ASP H H 8.0874 0.0000 1 84 51 51 ASP N N 117.2310 0.0000 1 85 52 52 ILE H H 7.2840 0.0000 1 86 52 52 ILE N N 121.8915 0.0000 1 87 53 53 MET H H 8.2569 0.0000 1 88 53 53 MET N N 119.6769 0.0000 1 89 54 54 ASP H H 8.6681 0.0000 1 90 54 54 ASP N N 121.7527 0.0000 1 91 55 55 ALA H H 7.2166 0.0000 1 92 55 55 ALA N N 120.9429 0.0000 1 93 56 56 GLY H H 7.9743 0.0000 1 94 56 56 GLY N N 107.9120 0.0000 1 95 57 57 LYS H H 7.1727 0.0000 1 96 57 57 LYS N N 119.0961 0.0000 1 97 58 58 LEU H H 8.6069 0.0000 1 98 58 58 LEU N N 121.1513 0.0000 1 99 59 59 VAL H H 8.9339 0.0000 1 100 59 59 VAL N N 122.2282 0.0000 1 101 60 60 THR H H 7.0472 0.0000 1 102 60 60 THR N N 118.5342 0.0000 1 103 61 61 ASP H H 8.8644 0.0000 1 104 61 61 ASP N N 126.5377 0.0000 1 105 62 62 GLU H H 9.2153 0.0000 1 106 62 62 GLU N N 117.1845 0.0000 1 107 63 63 LEU H H 6.9826 0.0000 1 108 63 63 LEU N N 118.6980 0.0000 1 109 64 64 VAL H H 7.0727 0.0000 1 110 64 64 VAL N N 116.1739 0.0000 1 111 65 65 ILE H H 8.6744 0.0000 1 112 65 65 ILE N N 120.7997 0.0000 1 113 66 66 ALA H H 7.1144 0.0000 1 114 66 66 ALA N N 120.7358 0.0000 1 115 68 68 VAL H H 7.9002 0.0000 1 116 68 68 VAL N N 120.6955 0.0000 1 117 69 69 LYS N N 118.9718 0.0000 1 118 70 70 GLU H H 7.2373 0.0000 1 119 70 70 GLU N N 117.2171 0.0000 1 120 71 71 ARG H H 7.5034 0.0000 1 121 71 71 ARG N N 121.1833 0.0000 1 122 72 72 ILE H H 8.1041 0.0000 1 123 72 72 ILE N N 112.3414 0.0000 1 124 73 73 ALA H H 6.8236 0.0000 1 125 73 73 ALA N N 122.2331 0.0000 1 126 74 74 GLN H H 7.1510 0.0000 1 127 74 74 GLN N N 117.3777 0.0000 1 128 75 75 GLU N N 122.7774 0.0000 1 129 76 76 ASP H H 8.4212 0.0000 1 130 76 76 ASP N N 118.2926 0.0000 1 131 77 77 CYS H H 7.6148 0.0000 1 132 77 77 CYS N N 118.7226 0.0000 1 133 78 78 ARG H H 7.6717 0.0000 1 134 78 78 ARG N N 122.9672 0.0000 1 135 79 79 ASN H H 8.4018 0.0000 1 136 79 79 ASN N N 115.9879 0.0000 1 137 80 80 GLY H H 7.3517 0.0000 1 138 80 80 GLY N N 108.3788 0.0000 1 139 81 81 PHE H H 7.5573 0.0000 1 140 81 81 PHE N N 110.0772 0.0000 1 141 82 82 LEU H H 8.6971 0.0000 1 142 82 82 LEU N N 122.4024 0.0000 1 143 83 83 LEU H H 9.5369 0.0000 1 144 83 83 LEU N N 128.3946 0.0000 1 145 84 84 ASP H H 8.5390 0.0000 1 146 84 84 ASP N N 124.3729 0.0000 1 147 85 85 GLY H H 8.4814 0.0000 1 148 85 85 GLY N N 112.1922 0.0000 1 149 86 86 PHE H H 7.3235 0.0000 1 150 86 86 PHE N N 119.5779 0.0000 1 151 88 88 ARG H H 8.3812 0.0000 1 152 88 88 ARG N N 118.2953 0.0000 1 153 89 89 THR H H 6.9438 0.0000 1 154 89 89 THR N N 107.4002 0.0000 1 155 90 90 ILE H H 9.5653 0.0000 1 156 90 90 ILE N N 124.1099 0.0000 1 157 92 92 GLN H H 7.0927 0.0000 1 158 92 92 GLN N N 116.3765 0.0000 1 159 93 93 ALA H H 7.3843 0.0000 1 160 93 93 ALA N N 125.0218 0.0000 1 161 94 94 ASP H H 8.9080 0.0000 1 162 94 94 ASP N N 121.2386 0.0000 1 163 95 95 ALA H H 8.0063 0.0000 1 164 95 95 ALA N N 123.3679 0.0000 1 165 96 96 MET H H 7.5830 0.0000 1 166 96 96 MET N N 118.6525 0.0000 1 167 97 97 LYS H H 7.5887 0.0000 1 168 97 97 LYS N N 121.5795 0.0000 1 169 98 98 GLU H H 8.5816 0.0000 1 170 98 98 GLU N N 121.8901 0.0000 1 171 99 99 ALA H H 7.3055 0.0000 1 172 99 99 ALA N N 119.0519 0.0000 1 173 100 100 GLY H H 7.8354 0.0000 1 174 100 100 GLY N N 108.6262 0.0000 1 175 101 101 ILE H H 8.0228 0.0000 1 176 101 101 ILE N N 122.3444 0.0000 1 177 102 102 ASN H H 7.9598 0.0000 1 178 102 102 ASN N N 125.6048 0.0000 1 179 103 103 VAL H H 8.8101 0.0000 1 180 103 103 VAL N N 113.7955 0.0000 1 181 104 104 ASP H H 8.5037 0.0000 1 182 104 104 ASP N N 124.2332 0.0000 1 183 105 105 TYR H H 7.5668 0.0000 1 184 105 105 TYR N N 115.9180 0.0000 1 185 106 106 VAL H H 8.6886 0.0000 1 186 106 106 VAL N N 124.0284 0.0000 1 187 107 107 LEU H H 8.4204 0.0000 1 188 107 107 LEU N N 125.8004 0.0000 1 189 108 108 GLU H H 8.6623 0.0000 1 190 108 108 GLU N N 126.0235 0.0000 1 191 109 109 PHE H H 9.2146 0.0000 1 192 109 109 PHE N N 129.2878 0.0000 1 193 110 110 ASP H H 8.8593 0.0000 1 194 110 110 ASP N N 127.1128 0.0000 1 195 111 111 VAL H H 7.4911 0.0000 1 196 111 111 VAL N N 126.6467 0.0000 1 197 113 113 ASP H H 8.7133 0.0000 1 198 113 113 ASP N N 123.4867 0.0000 1 199 114 114 GLU H H 8.9987 0.0000 1 200 114 114 GLU N N 115.7322 0.0000 1 201 115 115 LEU H H 7.0231 0.0000 1 202 115 115 LEU N N 119.5927 0.0000 1 203 116 116 ILE H H 7.3760 0.0000 1 204 116 116 ILE N N 121.4454 0.0000 1 205 117 117 VAL H H 7.9891 0.0000 1 206 117 117 VAL N N 118.6170 0.0000 1 207 118 118 ASP H H 7.5007 0.0000 1 208 118 118 ASP N N 117.9452 0.0000 1 209 120 120 ILE H H 8.0072 0.0000 1 210 120 120 ILE N N 117.9281 0.0000 1 211 121 121 VAL H H 8.7117 0.0000 1 212 121 121 VAL N N 115.9944 0.0000 1 213 122 122 GLY H H 7.1235 0.0000 1 214 122 122 GLY N N 104.9704 0.0000 1 215 123 123 ARG H H 7.4703 0.0000 1 216 123 123 ARG N N 121.9895 0.0000 1 217 124 124 ARG H H 8.6741 0.0000 1 218 124 124 ARG N N 127.5546 0.0000 1 219 125 125 VAL H H 9.2449 0.0000 1 220 125 125 VAL N N 118.5241 0.0000 1 221 126 126 HIS H H 9.1062 0.0000 1 222 126 126 HIS N N 127.2933 0.0000 1 223 127 127 ALA H H 9.0215 0.0000 1 224 127 127 ALA N N 130.3400 0.0000 1 225 129 129 SER H H 6.7330 0.0000 1 226 129 129 SER N N 108.3762 0.0000 1 227 130 130 GLY H H 8.5302 0.0000 1 228 130 130 GLY N N 113.9260 0.0000 1 229 131 131 ARG H H 8.4042 0.0000 1 230 131 131 ARG N N 123.0790 0.0000 1 231 132 132 VAL H H 7.8891 0.0000 1 232 132 132 VAL N N 120.1721 0.0000 1 233 133 133 TYR N N 125.0082 0.0000 1 234 134 134 HIS H H 8.4169 0.0000 1 235 134 134 HIS N N 122.3788 0.0000 1 236 135 135 VAL H H 8.0640 0.0000 1 237 135 135 VAL N N 121.2899 0.0000 1 238 136 136 LYS H H 9.4060 0.0000 1 239 136 136 LYS N N 120.7745 0.0000 1 240 137 137 PHE H H 8.7296 0.0000 1 241 137 137 PHE N N 118.7638 0.0000 1 242 138 138 ASN H H 8.2965 0.0000 1 243 138 138 ASN N N 114.5147 0.0000 1 244 141 141 LYS H H 10.0686 0.0000 1 245 141 141 LYS N N 124.8779 0.0000 1 246 142 142 VAL H H 8.7638 0.0000 1 247 142 142 VAL N N 121.5279 0.0000 1 248 143 143 GLU H H 8.1022 0.0000 1 249 143 143 GLU N N 126.4535 0.0000 1 250 144 144 GLY H H 8.6895 0.0000 1 251 144 144 GLY N N 112.5762 0.0000 1 252 145 145 LYS H H 7.9228 0.0000 1 253 145 145 LYS N N 120.2052 0.0000 1 254 146 146 ASP H H 8.9952 0.0000 1 255 146 146 ASP N N 120.7622 0.0000 1 256 147 147 ASP H H 7.8553 0.0000 1 257 147 147 ASP N N 127.9032 0.0000 1 258 148 148 VAL H H 6.2676 0.0000 1 259 148 148 VAL N N 115.9697 0.0000 1 260 149 149 THR H H 7.4246 0.0000 1 261 149 149 THR N N 106.3271 0.0000 1 262 150 150 GLY H H 7.7883 0.0000 1 263 150 150 GLY N N 112.0428 0.0000 1 264 151 151 GLU H H 7.5928 0.0000 1 265 151 151 GLU N N 119.5675 0.0000 1 266 152 152 GLU H H 8.6510 0.0000 1 267 152 152 GLU N N 120.5628 0.0000 1 268 153 153 LEU H H 7.8833 0.0000 1 269 153 153 LEU N N 121.9155 0.0000 1 270 154 154 THR H H 9.2620 0.0000 1 271 154 154 THR N N 114.8616 0.0000 1 272 155 155 THR H H 8.3126 0.0000 1 273 155 155 THR N N 116.7890 0.0000 1 274 156 156 LYS H H 9.7264 0.0000 1 275 156 156 LYS N N 128.8039 0.0000 1 276 158 158 ASP H H 8.3923 0.0000 1 277 158 158 ASP N N 115.1551 0.0000 1 278 159 159 ASP H H 7.4274 0.0000 1 279 159 159 ASP N N 120.4969 0.0000 1 280 160 160 GLN H H 7.0643 0.0000 1 281 160 160 GLN N N 118.2157 0.0000 1 282 161 161 GLU H H 9.1762 0.0000 1 283 161 161 GLU N N 125.4927 0.0000 1 284 162 162 GLU H H 9.1665 0.0000 1 285 162 162 GLU N N 117.3783 0.0000 1 286 163 163 THR H H 7.1801 0.0000 1 287 163 163 THR N N 116.6655 0.0000 1 288 164 164 VAL H H 8.2783 0.0000 1 289 164 164 VAL N N 124.2127 0.0000 1 290 165 165 ARG N N 118.2130 0.0000 1 291 166 166 LYS H H 7.5438 0.0000 1 292 166 166 LYS N N 120.8782 0.0000 1 293 168 168 LEU H H 8.5662 0.0000 1 294 168 168 LEU N N 123.0683 0.0000 1 295 169 169 VAL H H 7.9313 0.0000 1 296 169 169 VAL N N 121.9428 0.0000 1 297 170 170 GLU H H 7.7130 0.0000 1 298 170 170 GLU N N 120.2178 0.0000 1 299 171 171 TYR H H 8.2884 0.0000 1 300 171 171 TYR N N 121.2137 0.0000 1 301 172 172 HIS H H 8.6257 0.0000 1 302 172 172 HIS N N 121.0421 0.0000 1 303 173 173 GLN H H 7.9413 0.0000 1 304 173 173 GLN N N 116.8748 0.0000 1 305 174 174 MET H H 8.4418 0.0000 1 306 174 174 MET N N 113.6806 0.0000 1 307 175 175 THR H H 7.8854 0.0000 1 308 175 175 THR N N 117.7262 0.0000 1 309 176 176 ALA H H 7.8954 0.0000 1 310 176 176 ALA N N 127.6697 0.0000 1 311 178 178 LEU H H 8.3368 0.0000 1 312 178 178 LEU N N 118.4447 0.0000 1 313 179 179 ILE H H 8.0891 0.0000 1 314 179 179 ILE N N 123.7937 0.0000 1 315 180 180 GLY H H 7.7233 0.0000 1 316 180 180 GLY N N 110.1379 0.0000 1 317 181 181 TYR H H 7.5651 0.0000 1 318 181 181 TYR N N 123.5924 0.0000 1 319 182 182 TYR H H 8.9979 0.0000 1 320 182 182 TYR N N 117.8706 0.0000 1 321 183 183 SER H H 8.2721 0.0000 1 322 183 183 SER N N 120.4608 0.0000 1 323 184 184 LYS H H 7.5915 0.0000 1 324 184 184 LYS N N 124.1908 0.0000 1 325 185 185 GLU H H 7.4706 0.0000 1 326 185 185 GLU N N 120.5091 0.0000 1 327 186 186 ALA H H 8.2504 0.0000 1 328 186 186 ALA N N 123.4787 0.0000 1 329 187 187 GLU H H 7.9132 0.0000 1 330 187 187 GLU N N 123.0972 0.0000 1 331 188 188 ALA H H 7.3991 0.0000 1 332 188 188 ALA N N 119.4475 0.0000 1 333 189 189 GLY H H 7.8292 0.0000 1 334 189 189 GLY N N 106.1400 0.0000 1 335 190 190 ASN H H 8.1365 0.0000 1 336 190 190 ASN N N 117.5907 0.0000 1 337 191 191 THR H H 7.4503 0.0000 1 338 191 191 THR N N 113.6080 0.0000 1 339 192 192 LYS H H 7.7606 0.0000 1 340 192 192 LYS N N 123.9233 0.0000 1 341 193 193 TYR H H 8.6213 0.0000 1 342 193 193 TYR N N 126.4209 0.0000 1 343 194 194 ALA H H 8.4706 0.0000 1 344 194 194 ALA N N 132.0664 0.0000 1 345 195 195 LYS H H 8.4289 0.0000 1 346 195 195 LYS N N 123.4730 0.0000 1 347 196 196 VAL N N 126.1740 0.0000 1 348 197 197 ASP H H 8.7270 0.0000 1 349 197 197 ASP N N 124.6267 0.0000 1 350 198 198 GLY H H 8.2739 0.0000 1 351 198 198 GLY N N 112.7000 0.0000 1 352 199 199 THR H H 8.8160 0.0000 1 353 199 199 THR N N 112.7062 0.0000 1 354 200 200 LYS H H 6.3382 0.0000 1 355 200 200 LYS N N 123.3981 0.0000 1 356 202 202 VAL H H 8.3008 0.0000 1 357 202 202 VAL N N 124.0874 0.0000 1 358 203 203 ALA H H 8.8030 0.0000 1 359 203 203 ALA N N 119.0983 0.0000 1 360 205 205 VAL H H 7.9108 0.0000 1 361 205 205 VAL N N 122.6218 0.0000 1 362 206 206 ARG H H 7.7966 0.0000 1 363 206 206 ARG N N 119.4750 0.0000 1 364 207 207 ALA H H 7.2094 0.0000 1 365 207 207 ALA N N 121.2802 0.0000 1 366 208 208 ASP H H 8.0706 0.0000 1 367 208 208 ASP N N 122.1415 0.0000 1 368 209 209 LEU H H 8.3260 0.0000 1 369 209 209 LEU N N 121.8957 0.0000 1 370 210 210 GLU H H 8.2549 0.0000 1 371 210 210 GLU N N 120.3457 0.0000 1 372 212 212 ILE H H 7.2510 0.0000 1 373 212 212 ILE N N 120.1997 0.0000 1 374 213 213 LEU H H 7.9221 0.0000 1 375 213 213 LEU N N 118.3040 0.0000 1 376 214 214 GLY H H 7.6354 0.0000 1 377 214 214 GLY N N 112.9345 0.0000 1 stop_ save_