data_18683 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N backbone resonance assignments of Escherichia coli Adenylate kinase: wild type ; _BMRB_accession_number 18683 _BMRB_flat_file_name bmr18683.str _Entry_type original _Submission_date 2012-08-30 _Accession_date 2012-08-30 _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 Aden Jorgen . . 2 Verma Abhinav . . 3 Schug Alexander . . 4 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" 197 "15N chemical shifts" 197 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-10-18 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 18686 E170A 18687 'wild type with 0.35 M TMAO' stop_ _Original_release_date 2012-10-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Modulation of a Pre-existing Conformational Equilibrium Tunes Adenylate Kinase Activity.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22963267 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aden Jorgen . . 2 Verma Abhinav . . 3 Schug Alexander . . 4 Wolf-Watz Magnus . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 134 _Journal_issue 40 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16562 _Page_last 16570 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'E coli adenylate kinase: wild type' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'E coli adenylate kinase: wild type' $adenylate_kinase 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common adenylate_kinase _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 214 _Mol_residue_sequence ; MRIILLGAPGAGKGTQAQFI MEKYGIPQISTGDMLRAAVK SGSELGKQAKDIMDAGKLVT DELVIALVKERIAQEDCRNG FLLDGFPRTIPQADAMKEAG INVDYVLEFDVPDELIVDRI 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 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 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 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 18685 adenylate_kinase 100.00 214 100.00 100.00 1.83e-151 BMRB 18686 adenylate_kinase 100.00 214 99.53 99.53 1.26e-150 BMRB 18687 adenylate_kinase 100.00 214 100.00 100.00 1.83e-151 BMRB 19089 adenylate_kinase_wild_type 100.00 214 100.00 100.00 1.83e-151 BMRB 19090 adenylate_kinase_wild_type 100.00 214 100.00 100.00 1.83e-151 BMRB 19091 adenylate_kinase_wild_type 100.00 214 100.00 100.00 1.83e-151 BMRB 19092 adenylate_kinase_R156K_mutant 100.00 214 99.53 100.00 4.80e-151 BMRB 19093 adenylate_kinase_R156K_mutant 100.00 214 99.53 100.00 4.80e-151 BMRB 25353 Kinase 100.00 214 99.53 99.53 1.80e-150 BMRB 25357 Adenylate_Kinase_Y171W 100.00 214 99.53 100.00 3.27e-151 BMRB 25360 Adenylate_Kinase_P177A 100.00 214 99.53 99.53 1.80e-150 BMRB 25361 Adenylate_Kinase_Y171W 100.00 214 99.53 100.00 3.27e-151 BMRB 25362 Adenylate_Kinase_Y171W 100.00 214 99.53 100.00 3.27e-151 BMRB 4152 "Adenylate kinase" 100.00 214 100.00 100.00 1.83e-151 BMRB 4193 "Adenylate kinase" 100.00 214 100.00 100.00 1.83e-151 BMRB 4350 "Adenylate kinase from E. coli" 100.00 214 100.00 100.00 1.83e-151 PDB 1AKE "Structure Of The Complex Between Adenylate Kinase From Escherichia Coli And The Inhibitor Ap5a Refined At 1.9 Angstroms Resolut" 100.00 214 100.00 100.00 1.83e-151 PDB 1ANK "The Closed Conformation Of A Highly Flexible Protein: The Structure Of E. Cloi Adenylate Kinase With Bound Amp And Amppnp" 100.00 214 100.00 100.00 1.83e-151 PDB 1E4V "Mutant G10v Of Adenylate Kinase From E. Coli, Modified In The Gly-Loop" 100.00 214 99.53 99.53 2.70e-150 PDB 1E4Y "Mutant P9l Of Adenylate Kinase From E. Coli, Modified In The Gly-Loop" 100.00 214 99.07 99.07 4.64e-149 PDB 2ECK "Structure Of Phosphotransferase" 100.00 214 100.00 100.00 1.83e-151 PDB 3HPQ "Crystal Structure Of Wild-Type Adenylate Kinase From E. Coli, In Complex With Ap5a" 100.00 214 100.00 100.00 1.83e-151 PDB 3HPR "Crystal Structure Of V148g Adenylate Kinase From E. Coli, In Complex With Ap5a" 100.00 214 99.53 99.53 2.56e-150 PDB 3X2S "Crystal Structure Of Pyrene-conjugated Adenylate Kinase" 100.00 214 98.60 98.60 7.76e-149 PDB 4AKE "Adenylate Kinase" 100.00 214 100.00 100.00 1.83e-151 PDB 4JZK "Crystal Structure Of Adenylate Kinase Of E. Coli With Adp/amp Bound" 100.00 214 100.00 100.00 1.83e-151 PDB 4X8H "Crystal Structure Of E. Coli Adenylate Kinase P177a Mutant" 100.00 214 99.53 99.53 1.80e-150 PDB 4X8L "Crystal Structure Of E. Coli Adenylate Kinase P177a Mutant In Complex With Inhibitor Ap5a" 100.00 214 99.53 99.53 1.80e-150 PDB 4X8M "Crystal Structure Of E. Coli Adenylate Kinase Y171w Mutant" 100.00 214 99.53 100.00 3.27e-151 PDB 4X8O "Crystal Structure Of E. Coli Adenylate Kinase Y171w Mutant In Complex With Inhibitor Ap5a" 100.00 214 99.53 100.00 3.27e-151 DBJ BAA14303 "adenylate kinase [Escherichia coli K-12]" 50.00 107 100.00 100.00 1.13e-68 DBJ BAB33950 "adenylate kinase [Escherichia coli O157:H7 str. Sakai]" 100.00 214 100.00 100.00 1.83e-151 DBJ BAE76253 "adenylate kinase [Escherichia coli str. K12 substr. W3110]" 100.00 214 100.00 100.00 1.83e-151 DBJ BAG76023 "adenylate kinase [Escherichia coli SE11]" 100.00 214 100.00 100.00 1.83e-151 DBJ BAI23848 "adenylate kinase Adk [Escherichia coli O26:H11 str. 11368]" 100.00 214 100.00 100.00 1.83e-151 EMBL CAA26840 "unnamed protein product [Escherichia coli]" 100.00 214 100.00 100.00 1.83e-151 EMBL CAF33430 "adenylate kinase [Escherichia coli]" 71.96 154 100.00 100.00 3.88e-106 EMBL CAF33431 "adenylate kinase, partial [Escherichia coli]" 71.96 154 100.00 100.00 3.88e-106 EMBL CAF33432 "adenylate kinase, partial [Escherichia coli]" 71.96 154 100.00 100.00 3.88e-106 EMBL CAF33433 "adenylate kinase, partial [Escherichia coli]" 71.96 154 100.00 100.00 3.88e-106 GB AAA23461 "adk ORF [Escherichia coli]" 100.00 214 100.00 100.00 1.83e-151 GB AAB40228 "adenylate kinase [Escherichia coli]" 100.00 233 100.00 100.00 6.20e-152 GB AAC73576 "adenylate kinase [Escherichia coli str. K-12 substr. MG1655]" 100.00 214 100.00 100.00 1.83e-151 GB AAG54823 "adenylate kinase activity; pleiotropic effects on glycerol-3-phosphate acyltransferase activity [Escherichia coli O157:H7 str. " 100.00 214 100.00 100.00 1.83e-151 GB AAM94352 "adenylate kinase [Escherichia coli]" 79.91 171 100.00 100.00 1.31e-119 REF NP_308554 "adenylate kinase [Escherichia coli O157:H7 str. Sakai]" 100.00 214 100.00 100.00 1.83e-151 REF NP_415007 "adenylate kinase [Escherichia coli str. K-12 substr. MG1655]" 100.00 214 100.00 100.00 1.83e-151 REF NP_706367 "adenylate kinase [Shigella flexneri 2a str. 301]" 100.00 214 99.53 99.53 1.71e-150 REF WP_001220233 "MULTISPECIES: adenylate kinase [Proteobacteria]" 100.00 214 100.00 100.00 1.83e-151 REF WP_001220235 "adenylate kinase [Shigella flexneri]" 100.00 214 99.53 99.53 1.71e-150 SP A7ZIN4 "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" 100.00 214 100.00 100.00 1.83e-151 SP A7ZXD2 "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" 100.00 214 100.00 100.00 1.83e-151 SP B1IZC0 "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" 100.00 214 100.00 100.00 1.83e-151 SP B1LJN2 "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" 100.00 214 100.00 100.00 1.83e-151 SP B1XFR1 "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" 100.00 214 100.00 100.00 1.83e-151 stop_ 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 . peT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'E. coli Adenylate kinase' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $adenylate_kinase 1 mM '[U-100% 15N]' stop_ save_ save_Sample_2 _Saveframe_category sample _Sample_type solution _Details 'E. coli adenylate kinase E170A mutant' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $adenylate_kinase 1 mM '[U-100% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'E. coli adenylate kinase with 0.35 M TMAO' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $adenylate_kinase 1 mM '[U-100% 15N]' TMAO 0.35 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _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_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Sample_2 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $Sample_2 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 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 273 . 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 water H 1 protons ppm 4.7 internal direct . . . 1 water N 15 protons ppm 4.7 internal indirect . . . . 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 '3D 1H-15N NOESY' 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 'E coli adenylate kinase: wild type' _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 9.6 . . 2 2 2 ARG N N 124.43 . . 3 3 3 ILE H H 8.58 . . 4 3 3 ILE N N 121.76 . . 5 4 4 ILE H H 8.61 . . 6 4 4 ILE N N 123.04 . . 7 5 5 LEU H H 8.1 . . 8 5 5 LEU N N 125.82 . . 9 6 6 LEU H H 9.44 . . 10 6 6 LEU N N 125.94 . . 11 7 7 GLY H H 8.07 . . 12 7 7 GLY N N 105.43 . . 13 8 8 ALA H H 9.26 . . 14 8 8 ALA N N 123.82 . . 15 10 10 GLY H H 8.3 . . 16 10 10 GLY N N 108.56 . . 17 11 11 ALA H H 8.19 . . 18 11 11 ALA N N 118.4 . . 19 13 13 LYS H H 8.09 . . 20 13 13 LYS N N 117.85 . . 21 16 16 GLN H H 6.99 . . 22 16 16 GLN N N 114.71 . . 23 17 17 ALA H H 8.02 . . 24 17 17 ALA N N 119.57 . . 25 18 18 GLN H H 7.66 . . 26 18 18 GLN N N 111.94 . . 27 19 19 PHE H H 6.97 . . 28 19 19 PHE N N 115.78 . . 29 20 20 ILE H H 7.94 . . 30 20 20 ILE N N 117.18 . . 31 21 21 MET H H 8.39 . . 32 21 21 MET N N 115.26 . . 33 22 22 GLU H H 7.84 . . 34 22 22 GLU N N 114.45 . . 35 23 23 LYS H H 8.26 . . 36 23 23 LYS N N 117.46 . . 37 24 24 TYR H H 7.68 . . 38 24 24 TYR N N 109.44 . . 39 25 25 GLY H H 7.7 . . 40 25 25 GLY N N 108.54 . . 41 26 26 ILE H H 7.3 . . 42 26 26 ILE N N 108.32 . . 43 28 28 GLN H H 8.26 . . 44 28 28 GLN N N 116.04 . . 45 29 29 ILE H H 9.35 . . 46 29 29 ILE N N 124.1 . . 47 30 30 SER H H 8.27 . . 48 30 30 SER N N 117.03 . . 49 31 31 THR H H 9.3 . . 50 31 31 THR N N 115.22 . . 51 32 32 GLY H H 8.69 . . 52 32 32 GLY N N 107.05 . . 53 33 33 ASP H H 7.44 . . 54 33 33 ASP N N 118.53 . . 55 34 34 MET H H 8.16 . . 56 34 34 MET N N 117.48 . . 57 35 35 LEU H H 8.41 . . 58 35 35 LEU N N 118.45 . . 59 36 36 ARG H H 7.68 . . 60 36 36 ARG N N 114.77 . . 61 37 37 ALA H H 8.01 . . 62 37 37 ALA N N 117.23 . . 63 38 38 ALA H H 8.08 . . 64 38 38 ALA N N 119 . . 65 39 39 VAL H H 8.05 . . 66 39 39 VAL N N 113.86 . . 67 40 40 LYS H H 7.66 . . 68 40 40 LYS N N 116.24 . . 69 41 41 SER H H 7.9 . . 70 41 41 SER N N 110.65 . . 71 42 42 GLY H H 7.89 . . 72 42 42 GLY N N 106.83 . . 73 43 43 SER H H 7.84 . . 74 43 43 SER N N 112.47 . . 75 44 44 GLU H H 8.95 . . 76 44 44 GLU N N 119.79 . . 77 45 45 LEU H H 8.47 . . 78 45 45 LEU N N 116.33 . . 79 46 46 GLY H H 8.1 . . 80 46 46 GLY N N 105.03 . . 81 47 47 LYS H H 8.36 . . 82 47 47 LYS N N 119.33 . . 83 48 48 GLN H H 7.58 . . 84 48 48 GLN N N 115.78 . . 85 49 49 ALA H H 8.32 . . 86 49 49 ALA N N 117.74 . . 87 50 50 LYS H H 8.43 . . 88 50 50 LYS N N 116.68 . . 89 51 51 ASP H H 7.97 . . 90 51 51 ASP N N 115.44 . . 91 52 52 ILE H H 7.55 . . 92 52 52 ILE N N 118 . . 93 53 53 MET H H 8.36 . . 94 53 53 MET N N 116.41 . . 95 54 54 ASP H H 9.25 . . 96 54 54 ASP N N 119.2 . . 97 55 55 ALA H H 7.29 . . 98 55 55 ALA N N 116.85 . . 99 56 56 GLY H H 8.02 . . 100 56 56 GLY N N 104.75 . . 101 57 57 LYS H H 7.52 . . 102 57 57 LYS N N 116.39 . . 103 58 58 LEU H H 7.89 . . 104 58 58 LEU N N 116.4 . . 105 59 59 VAL H H 8.29 . . 106 59 59 VAL N N 118.59 . . 107 60 60 THR H H 7.05 . . 108 60 60 THR N N 113.64 . . 109 61 61 ASP H H 8.92 . . 110 61 61 ASP N N 118.94 . . 111 62 62 GLU H H 8.74 . . 112 62 62 GLU N N 114.22 . . 113 63 63 LEU H H 7.45 . . 114 63 63 LEU N N 119.47 . . 115 64 64 VAL H H 7.93 . . 116 64 64 VAL N N 115.59 . . 117 65 65 ILE H H 8.36 . . 118 65 65 ILE N N 115.97 . . 119 66 66 ALA H H 7.56 . . 120 66 66 ALA N N 119.57 . . 121 67 67 LEU H H 8.27 . . 122 67 67 LEU N N 116.93 . . 123 68 68 VAL H H 8.52 . . 124 68 68 VAL N N 120.17 . . 125 69 69 LYS H H 8.35 . . 126 69 69 LYS N N 115.68 . . 127 70 70 GLU H H 7.47 . . 128 70 70 GLU N N 114.26 . . 129 71 71 ARG H H 8.19 . . 130 71 71 ARG N N 118.33 . . 131 72 72 ILE H H 8.22 . . 132 72 72 ILE N N 107.72 . . 133 73 73 ALA H H 7.05 . . 134 73 73 ALA N N 119.45 . . 135 74 74 GLN H H 7.26 . . 136 74 74 GLN N N 113.84 . . 137 75 75 GLU H H 8.98 . . 138 75 75 GLU N N 119.26 . . 139 76 76 ASP H H 8.48 . . 140 76 76 ASP N N 114.15 . . 141 77 77 CYS H H 7.73 . . 142 77 77 CYS N N 115.16 . . 143 78 78 ARG H H 7.68 . . 144 78 78 ARG N N 119.63 . . 145 79 79 ASN H H 8.92 . . 146 79 79 ASN N N 112 . . 147 80 80 GLY H H 7.69 . . 148 80 80 GLY N N 105.87 . . 149 81 81 PHE H H 7.44 . . 150 81 81 PHE N N 105.55 . . 151 82 82 LEU H H 8.85 . . 152 82 82 LEU N N 119.41 . . 153 83 83 LEU H H 9.49 . . 154 83 83 LEU N N 125 . . 155 84 84 ASP H H 8.71 . . 156 84 84 ASP N N 121.28 . . 157 85 85 GLY H H 8.96 . . 158 85 85 GLY N N 110.21 . . 159 86 86 PHE H H 7.37 . . 160 86 86 PHE N N 117.12 . . 161 88 88 ARG H H 8.63 . . 162 88 88 ARG N N 111.61 . . 163 89 89 THR H H 7.11 . . 164 89 89 THR N N 104.08 . . 165 90 90 ILE H H 9.02 . . 166 90 90 ILE N N 118.55 . . 167 92 92 GLN H H 7.27 . . 168 92 92 GLN N N 113.54 . . 169 93 93 ALA H H 7.74 . . 170 93 93 ALA N N 121.95 . . 171 94 94 ASP H H 8.8 . . 172 94 94 ASP N N 116.58 . . 173 95 95 ALA H H 8.09 . . 174 95 95 ALA N N 120.06 . . 175 97 97 LYS H H 7.58 . . 176 97 97 LYS N N 117.81 . . 177 98 98 GLU H H 8.46 . . 178 98 98 GLU N N 118.43 . . 179 99 99 ALA H H 7.56 . . 180 99 99 ALA N N 115.75 . . 181 100 100 GLY H H 7.86 . . 182 100 100 GLY N N 103.64 . . 183 101 101 ILE H H 8.11 . . 184 101 101 ILE N N 119.14 . . 185 102 102 ASN H H 7.9 . . 186 102 102 ASN N N 120.6 . . 187 103 103 VAL H H 8.37 . . 188 103 103 VAL N N 110.21 . . 189 104 104 ASP H H 8.58 . . 190 104 104 ASP N N 121.84 . . 191 105 105 TYR H H 7.62 . . 192 105 105 TYR N N 111.43 . . 193 106 106 VAL H H 8.98 . . 194 106 106 VAL N N 120.48 . . 195 107 107 LEU H H 8.9 . . 196 107 107 LEU N N 121.54 . . 197 108 108 GLU H H 8.81 . . 198 108 108 GLU N N 121.67 . . 199 109 109 PHE H H 9.26 . . 200 109 109 PHE N N 127.82 . . 201 110 110 ASP H H 8.72 . . 202 110 110 ASP N N 125.79 . . 203 111 111 VAL H H 7.38 . . 204 111 111 VAL N N 123.12 . . 205 113 113 ASP H H 8.86 . . 206 113 113 ASP N N 121.13 . . 207 114 114 GLU H H 8.99 . . 208 114 114 GLU N N 111.49 . . 209 115 115 LEU H H 7.09 . . 210 115 115 LEU N N 116.22 . . 211 116 116 ILE H H 7.41 . . 212 116 116 ILE N N 117.91 . . 213 117 117 VAL H H 8.29 . . 214 117 117 VAL N N 114.06 . . 215 118 118 ASP H H 7.75 . . 216 118 118 ASP N N 114.19 . . 217 119 119 ARG H H 8.08 . . 218 119 119 ARG N N 113.73 . . 219 120 120 ILE H H 8.01 . . 220 120 120 ILE N N 116.13 . . 221 121 121 VAL H H 8.93 . . 222 121 121 VAL N N 112.34 . . 223 122 122 GLY H H 7.42 . . 224 122 122 GLY N N 103.24 . . 225 123 123 ARG H H 7.68 . . 226 123 123 ARG N N 117.74 . . 227 124 124 ARG H H 8.85 . . 228 124 124 ARG N N 122.62 . . 229 125 125 VAL H H 9.3 . . 230 125 125 VAL N N 115.18 . . 231 126 126 HIS H H 9.18 . . 232 126 126 HIS N N 123.86 . . 233 127 127 ALA H H 9.05 . . 234 127 127 ALA N N 126.7 . . 235 129 129 SER H H 6.77 . . 236 129 129 SER N N 104.48 . . 237 130 130 GLY H H 8.59 . . 238 130 130 GLY N N 110.12 . . 239 131 131 ARG H H 8.45 . . 240 131 131 ARG N N 119.2 . . 241 132 132 VAL H H 7.91 . . 242 132 132 VAL N N 117.07 . . 243 133 133 TYR H H 9.21 . . 244 133 133 TYR N N 121.44 . . 245 134 134 HIS H H 8.4 . . 246 134 134 HIS N N 117.87 . . 247 135 135 VAL H H 8.18 . . 248 135 135 VAL N N 117.9 . . 249 136 136 LYS H H 9.52 . . 250 136 136 LYS N N 116.95 . . 251 137 137 PHE H H 8.14 . . 252 137 137 PHE N N 113.88 . . 253 138 138 ASN H H 8.61 . . 254 138 138 ASN N N 111.3 . . 255 141 141 LYS H H 10.09 . . 256 141 141 LYS N N 121.22 . . 257 142 142 VAL H H 8.82 . . 258 142 142 VAL N N 117.68 . . 259 143 143 GLU H H 8.13 . . 260 143 143 GLU N N 122.59 . . 261 144 144 GLY H H 8.87 . . 262 144 144 GLY N N 108.77 . . 263 145 145 LYS H H 7.96 . . 264 145 145 LYS N N 116.3 . . 265 146 146 ASP H H 9.03 . . 266 146 146 ASP N N 116.93 . . 267 147 147 ASP H H 7.87 . . 268 147 147 ASP N N 124.15 . . 269 148 148 VAL H H 6.33 . . 270 148 148 VAL N N 111.99 . . 271 149 149 THR H H 7.46 . . 272 149 149 THR N N 102.51 . . 273 150 150 GLY H H 7.84 . . 274 150 150 GLY N N 108.13 . . 275 151 151 GLU H H 7.65 . . 276 151 151 GLU N N 115.71 . . 277 152 152 GLU H H 8.67 . . 278 152 152 GLU N N 116.63 . . 279 153 153 LEU H H 7.89 . . 280 153 153 LEU N N 117.94 . . 281 154 154 THR H H 9.3 . . 282 154 154 THR N N 111.36 . . 283 155 155 THR H H 8.37 . . 284 155 155 THR N N 112.96 . . 285 156 156 ARG H H 9.79 . . 286 156 156 ARG N N 124.38 . . 287 157 157 LYS H H 8.85 . . 288 157 157 LYS N N 122.65 . . 289 158 158 ASP H H 8.36 . . 290 158 158 ASP N N 111.56 . . 291 159 159 ASP H H 7.42 . . 292 159 159 ASP N N 113.53 . . 293 160 160 GLN H H 7.02 . . 294 160 160 GLN N N 114.39 . . 295 161 161 GLU H H 9.19 . . 296 161 161 GLU N N 121.55 . . 297 162 162 GLU H H 9.24 . . 298 162 162 GLU N N 113.48 . . 299 163 163 THR H H 7.17 . . 300 163 163 THR N N 113.3 . . 301 164 164 VAL H H 8.22 . . 302 164 164 VAL N N 120.05 . . 303 165 165 ARG H H 8.75 . . 304 165 165 ARG N N 113.84 . . 305 166 166 LYS H H 7.72 . . 306 166 166 LYS N N 117.14 . . 307 167 167 ARG H H 8.02 . . 308 167 167 ARG N N 115.59 . . 309 168 168 LEU H H 8.1 . . 310 168 168 LEU N N 118.51 . . 311 170 170 GLU H H 7.96 . . 312 170 170 GLU N N 116.21 . . 313 171 171 TYR H H 8.15 . . 314 171 171 TYR N N 117.19 . . 315 172 172 HIS H H 8.84 . . 316 172 172 HIS N N 117.95 . . 317 173 173 GLN H H 8.51 . . 318 173 173 GLN N N 115.84 . . 319 174 174 MET H H 7.72 . . 320 174 174 MET N N 112.46 . . 321 175 175 THR H H 8.23 . . 322 175 175 THR N N 110.65 . . 323 176 176 ALA H H 8.47 . . 324 176 176 ALA N N 123.13 . . 325 178 178 LEU H H 6.91 . . 326 178 178 LEU N N 116.15 . . 327 179 179 ILE H H 8.44 . . 328 179 179 ILE N N 118.09 . . 329 180 180 GLY H H 7.88 . . 330 180 180 GLY N N 104.66 . . 331 181 181 TYR H H 7.92 . . 332 181 181 TYR N N 120.78 . . 333 182 182 TYR H H 8.91 . . 334 182 182 TYR N N 115.79 . . 335 183 183 SER H H 8.48 . . 336 183 183 SER N N 114.12 . . 337 184 184 LYS H H 7.42 . . 338 184 184 LYS N N 120.53 . . 339 185 185 GLU H H 7.99 . . 340 185 185 GLU N N 117.9 . . 341 186 186 ALA H H 8.35 . . 342 186 186 ALA N N 119.86 . . 343 187 187 GLU H H 7.95 . . 344 187 187 GLU N N 119.07 . . 345 188 188 ALA H H 7.47 . . 346 188 188 ALA N N 115.74 . . 347 189 189 GLY H H 7.8 . . 348 189 189 GLY N N 102.27 . . 349 190 190 ASN H H 8.15 . . 350 190 190 ASN N N 114.22 . . 351 191 191 THR H H 7.52 . . 352 191 191 THR N N 110.2 . . 353 192 192 LYS H H 7.83 . . 354 192 192 LYS N N 119.6 . . 355 193 193 TYR H H 8.28 . . 356 193 193 TYR N N 120.81 . . 357 194 194 ALA H H 8.24 . . 358 194 194 ALA N N 127.09 . . 359 195 195 LYS H H 8.31 . . 360 195 195 LYS N N 119.66 . . 361 196 196 VAL H H 9.09 . . 362 196 196 VAL N N 122.32 . . 363 197 197 ASP H H 8.73 . . 364 197 197 ASP N N 121.6 . . 365 198 198 GLY H H 8.4 . . 366 198 198 GLY N N 109.07 . . 367 199 199 THR H H 8.65 . . 368 199 199 THR N N 108.89 . . 369 200 200 LYS H H 6.57 . . 370 200 200 LYS N N 118.66 . . 371 202 202 VAL H H 8.44 . . 372 202 202 VAL N N 120.47 . . 373 203 203 ALA H H 8.82 . . 374 203 203 ALA N N 116.58 . . 375 204 204 GLU H H 7.39 . . 376 204 204 GLU N N 114.8 . . 377 205 205 VAL H H 7.84 . . 378 205 205 VAL N N 118.13 . . 379 206 206 ARG H H 7.94 . . 380 206 206 ARG N N 115.34 . . 381 207 207 ALA H H 7.22 . . 382 207 207 ALA N N 117.42 . . 383 208 208 ASP H H 8.24 . . 384 208 208 ASP N N 118.32 . . 385 209 209 LEU H H 8.52 . . 386 209 209 LEU N N 117.58 . . 387 210 210 GLU H H 8.45 . . 388 210 210 GLU N N 115.97 . . 389 211 211 LYS H H 7.65 . . 390 211 211 LYS N N 115.84 . . 391 212 212 ILE H H 7.58 . . 392 212 212 ILE N N 116.3 . . 393 213 213 LEU H H 8.11 . . 394 213 213 LEU N N 114.15 . . stop_ save_