data_25353 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H and 15N Chemical Shift Assignments for P177A mutant of Adenylate Kinase ; _BMRB_accession_number 25353 _BMRB_flat_file_name bmr25353.str _Entry_type original _Submission_date 2014-11-20 _Accession_date 2014-11-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kovermann Michael . . 2 Wolf-Watz Magnus . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 198 "15N chemical shifts" 198 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-08-21 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25357 'Y171W mutant of Adenylate Kinase' 25360 'P177A mutant of Adenylate Kinase in complex with Ap5a' 25361 'Y171W mutant of Adenylate Kinase in complex with Ap5a for state a' 25362 'Y171W mutant of Adenylate Kinase in complex with Ap5a for state b' stop_ _Original_release_date 2015-08-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for catalytically restrictive dynamics of a high-energy enzyme state ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26138143 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kovermann Michael . . 2 Aden Jorgen . . 3 Grundstrom Christine . . 4 Sauer-Eriksson Elisabeth . . 5 Sauer Uwe . . 6 Wolf-Watz Magnus . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_volume 6 _Journal_issue 7644 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Kinase _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Adenylate Kinase P177A' $Kinase stop_ _System_molecular_weight 23300 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Energy balance in the cell' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Kinase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 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 EETVRKRLVEYHQMTAALIG YYSKEAEAGNTKYAKVDGTK PVAEVRADLEKILG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ARG 3 3 ILE 4 4 ILE 5 5 LEU 6 6 LEU 7 7 GLY 8 8 ALA 9 9 PRO 10 10 GLY 11 11 ALA 12 12 GLY 13 13 LYS 14 14 GLY 15 15 THR 16 16 GLN 17 17 ALA 18 18 GLN 19 19 PHE 20 20 ILE 21 21 MET 22 22 GLU 23 23 LYS 24 24 TYR 25 25 GLY 26 26 ILE 27 27 PRO 28 28 GLN 29 29 ILE 30 30 SER 31 31 THR 32 32 GLY 33 33 ASP 34 34 MET 35 35 LEU 36 36 ARG 37 37 ALA 38 38 ALA 39 39 VAL 40 40 LYS 41 41 SER 42 42 GLY 43 43 SER 44 44 GLU 45 45 LEU 46 46 GLY 47 47 LYS 48 48 GLN 49 49 ALA 50 50 LYS 51 51 ASP 52 52 ILE 53 53 MET 54 54 ASP 55 55 ALA 56 56 GLY 57 57 LYS 58 58 LEU 59 59 VAL 60 60 THR 61 61 ASP 62 62 GLU 63 63 LEU 64 64 VAL 65 65 ILE 66 66 ALA 67 67 LEU 68 68 VAL 69 69 LYS 70 70 GLU 71 71 ARG 72 72 ILE 73 73 ALA 74 74 GLN 75 75 GLU 76 76 ASP 77 77 CYS 78 78 ARG 79 79 ASN 80 80 GLY 81 81 PHE 82 82 LEU 83 83 LEU 84 84 ASP 85 85 GLY 86 86 PHE 87 87 PRO 88 88 ARG 89 89 THR 90 90 ILE 91 91 PRO 92 92 GLN 93 93 ALA 94 94 ASP 95 95 ALA 96 96 MET 97 97 LYS 98 98 GLU 99 99 ALA 100 100 GLY 101 101 ILE 102 102 ASN 103 103 VAL 104 104 ASP 105 105 TYR 106 106 VAL 107 107 LEU 108 108 GLU 109 109 PHE 110 110 ASP 111 111 VAL 112 112 PRO 113 113 ASP 114 114 GLU 115 115 LEU 116 116 ILE 117 117 VAL 118 118 ASP 119 119 ARG 120 120 ILE 121 121 VAL 122 122 GLY 123 123 ARG 124 124 ARG 125 125 VAL 126 126 HIS 127 127 ALA 128 128 PRO 129 129 SER 130 130 GLY 131 131 ARG 132 132 VAL 133 133 TYR 134 134 HIS 135 135 VAL 136 136 LYS 137 137 PHE 138 138 ASN 139 139 PRO 140 140 PRO 141 141 LYS 142 142 VAL 143 143 GLU 144 144 GLY 145 145 LYS 146 146 ASP 147 147 ASP 148 148 VAL 149 149 THR 150 150 GLY 151 151 GLU 152 152 GLU 153 153 LEU 154 154 THR 155 155 THR 156 156 ARG 157 157 LYS 158 158 ASP 159 159 ASP 160 160 GLN 161 161 GLU 162 162 GLU 163 163 THR 164 164 VAL 165 165 ARG 166 166 LYS 167 167 ARG 168 168 LEU 169 169 VAL 170 170 GLU 171 171 TYR 172 172 HIS 173 173 GLN 174 174 MET 175 175 THR 176 176 ALA 177 177 ALA 178 178 LEU 179 179 ILE 180 180 GLY 181 181 TYR 182 182 TYR 183 183 SER 184 184 LYS 185 185 GLU 186 186 ALA 187 187 GLU 188 188 ALA 189 189 GLY 190 190 ASN 191 191 THR 192 192 LYS 193 193 TYR 194 194 ALA 195 195 LYS 196 196 VAL 197 197 ASP 198 198 GLY 199 199 THR 200 200 LYS 201 201 PRO 202 202 VAL 203 203 ALA 204 204 GLU 205 205 VAL 206 206 ARG 207 207 ALA 208 208 ASP 209 209 LEU 210 210 GLU 211 211 LYS 212 212 ILE 213 213 LEU 214 214 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 99.53 1.85e-150 BMRB 18685 adenylate_kinase 100.00 214 99.53 99.53 1.85e-150 BMRB 18686 adenylate_kinase 100.00 214 99.07 99.07 8.37e-150 BMRB 18687 adenylate_kinase 100.00 214 99.53 99.53 1.85e-150 BMRB 19089 adenylate_kinase_wild_type 100.00 214 99.53 99.53 1.85e-150 BMRB 19090 adenylate_kinase_wild_type 100.00 214 99.53 99.53 1.85e-150 BMRB 19091 adenylate_kinase_wild_type 100.00 214 99.53 99.53 1.85e-150 BMRB 19092 adenylate_kinase_R156K_mutant 100.00 214 99.07 99.53 5.06e-150 BMRB 19093 adenylate_kinase_R156K_mutant 100.00 214 99.07 99.53 5.06e-150 BMRB 25357 Adenylate_Kinase_Y171W 100.00 214 99.07 99.53 2.80e-150 BMRB 25360 Adenylate_Kinase_P177A 100.00 214 100.00 100.00 1.26e-151 BMRB 25361 Adenylate_Kinase_Y171W 100.00 214 99.07 99.53 2.80e-150 BMRB 25362 Adenylate_Kinase_Y171W 100.00 214 99.07 99.53 2.80e-150 BMRB 4152 "Adenylate kinase" 100.00 214 99.53 99.53 1.85e-150 BMRB 4193 "Adenylate kinase" 100.00 214 99.53 99.53 1.85e-150 BMRB 4350 "Adenylate kinase from E. coli" 100.00 214 99.53 99.53 1.85e-150 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 99.53 1.85e-150 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 99.53 1.85e-150 PDB 1E4V "Mutant G10v Of Adenylate Kinase From E. Coli, Modified In The Gly-Loop" 100.00 214 99.07 99.07 2.22e-149 PDB 1E4Y "Mutant P9l Of Adenylate Kinase From E. Coli, Modified In The Gly-Loop" 100.00 214 98.60 98.60 7.10e-148 PDB 2ECK "Structure Of Phosphotransferase" 100.00 214 99.53 99.53 1.85e-150 PDB 3HPQ "Crystal Structure Of Wild-Type Adenylate Kinase From E. Coli, In Complex With Ap5a" 100.00 214 99.53 99.53 1.85e-150 PDB 3HPR "Crystal Structure Of V148g Adenylate Kinase From E. Coli, In Complex With Ap5a" 100.00 214 99.07 99.07 2.64e-149 PDB 3X2S "Crystal Structure Of Pyrene-conjugated Adenylate Kinase" 100.00 214 98.13 98.13 9.23e-148 PDB 4AKE "Adenylate Kinase" 100.00 214 99.53 99.53 1.85e-150 PDB 4JZK "Crystal Structure Of Adenylate Kinase Of E. Coli With Adp/amp Bound" 100.00 214 99.53 99.53 1.85e-150 PDB 4X8H "Crystal Structure Of E. Coli Adenylate Kinase P177a Mutant" 100.00 214 100.00 100.00 1.26e-151 PDB 4X8L "Crystal Structure Of E. Coli Adenylate Kinase P177a Mutant In Complex With Inhibitor Ap5a" 100.00 214 100.00 100.00 1.26e-151 PDB 4X8M "Crystal Structure Of E. Coli Adenylate Kinase Y171w Mutant" 100.00 214 99.07 99.53 2.80e-150 PDB 4X8O "Crystal Structure Of E. Coli Adenylate Kinase Y171w Mutant In Complex With Inhibitor Ap5a" 100.00 214 99.07 99.53 2.80e-150 DBJ BAA14303 "adenylate kinase [Escherichia coli K-12]" 50.00 107 99.07 99.07 1.32e-67 DBJ BAB33950 "adenylate kinase [Escherichia coli O157:H7 str. Sakai]" 100.00 214 99.53 99.53 1.85e-150 DBJ BAE76253 "adenylate kinase [Escherichia coli str. K12 substr. W3110]" 100.00 214 99.53 99.53 1.85e-150 DBJ BAG76023 "adenylate kinase [Escherichia coli SE11]" 100.00 214 99.53 99.53 1.85e-150 DBJ BAI23848 "adenylate kinase Adk [Escherichia coli O26:H11 str. 11368]" 100.00 214 99.53 99.53 1.85e-150 EMBL CAA26840 "unnamed protein product [Escherichia coli]" 100.00 214 99.53 99.53 1.85e-150 EMBL CAF33430 "adenylate kinase [Escherichia coli]" 71.96 154 99.35 99.35 5.13e-105 EMBL CAF33431 "adenylate kinase, partial [Escherichia coli]" 71.96 154 99.35 99.35 5.13e-105 EMBL CAF33432 "adenylate kinase, partial [Escherichia coli]" 71.96 154 99.35 99.35 5.13e-105 EMBL CAF33433 "adenylate kinase, partial [Escherichia coli]" 71.96 154 99.35 99.35 5.13e-105 GB AAA23461 "adk ORF [Escherichia coli]" 100.00 214 99.53 99.53 1.85e-150 GB AAB40228 "adenylate kinase [Escherichia coli]" 100.00 233 99.53 99.53 8.69e-151 GB AAC73576 "adenylate kinase [Escherichia coli str. K-12 substr. MG1655]" 100.00 214 99.53 99.53 1.85e-150 GB AAG54823 "adenylate kinase activity; pleiotropic effects on glycerol-3-phosphate acyltransferase activity [Escherichia coli O157:H7 str. " 100.00 214 99.53 99.53 1.85e-150 GB AAM94352 "adenylate kinase [Escherichia coli]" 79.91 171 99.42 99.42 1.29e-118 REF NP_308554 "adenylate kinase [Escherichia coli O157:H7 str. Sakai]" 100.00 214 99.53 99.53 1.85e-150 REF NP_415007 "adenylate kinase [Escherichia coli str. K-12 substr. MG1655]" 100.00 214 99.53 99.53 1.85e-150 REF NP_706367 "adenylate kinase [Shigella flexneri 2a str. 301]" 100.00 214 99.07 99.07 2.27e-149 REF WP_001220233 "MULTISPECIES: adenylate kinase [Proteobacteria]" 100.00 214 99.53 99.53 1.85e-150 REF WP_001220235 "adenylate kinase [Shigella flexneri]" 100.00 214 99.07 99.07 2.27e-149 SP A7ZIN4 "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" 100.00 214 99.53 99.53 1.85e-150 SP A7ZXD2 "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" 100.00 214 99.53 99.53 1.85e-150 SP B1IZC0 "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" 100.00 214 99.53 99.53 1.85e-150 SP B1LJN2 "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" 100.00 214 99.53 99.53 1.85e-150 SP B1XFR1 "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" 100.00 214 99.53 99.53 1.85e-150 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $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 $Kinase 'recombinant technology' . Escherichia coli . 'pEAK-91 vector' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Kinase 0.7 mM '[U-100% 15N]' 'sodium chloride' 50 mM 'natural abundance' MOPS 30 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 'Johnson, One Moon Scientific' . . stop_ loop_ _Task collection 'data analysis' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 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 na indirect . . . 1 DSS N 15 'methyl protons' ppm 0 na indirect . . . 0.1013287 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 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 'Adenylate Kinase P177A' _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 9.56079 0.005 . 2 2 2 ARG N N 127.454 0.02 . 3 3 3 ILE H H 8.54734 0.005 . 4 3 3 ILE N N 124.489 0.02 . 5 4 4 ILE H H 8.59294 0.005 . 6 4 4 ILE N N 126.023 0.02 . 7 5 5 LEU H H 8.0815 0.005 . 8 5 5 LEU N N 128.725 0.02 . 9 6 6 LEU H H 9.45347 0.005 . 10 6 6 LEU N N 129.197 0.02 . 11 7 7 GLY H H 8.05208 0.005 . 12 7 7 GLY N N 108.55 0.02 . 13 8 8 ALA H H 9.25087 0.005 . 14 8 8 ALA N N 127.555 0.02 . 15 10 10 GLY H H 8.2742 0.005 . 16 10 10 GLY N N 111.225 0.02 . 17 13 13 LYS H H 8.05697 0.005 . 18 13 13 LYS N N 120.631 0.02 . 19 16 16 GLN H H 7.07616 0.005 . 20 16 16 GLN N N 117.83 0.02 . 21 17 17 ALA H H 7.94271 0.005 . 22 17 17 ALA N N 122.285 0.02 . 23 18 18 GLN H H 7.65011 0.005 . 24 18 18 GLN N N 115.032 0.02 . 25 19 19 PHE H H 6.98117 0.005 . 26 19 19 PHE N N 118.69 0.02 . 27 20 20 ILE H H 7.84987 0.005 . 28 20 20 ILE N N 120.288 0.02 . 29 21 21 MET H H 8.31028 0.005 . 30 21 21 MET N N 118.192 0.02 . 31 22 22 GLU H H 7.79993 0.005 . 32 22 22 GLU N N 117.356 0.02 . 33 23 23 LYS H H 8.20052 0.005 . 34 23 23 LYS N N 120.417 0.02 . 35 24 24 TYR H H 7.62771 0.005 . 36 24 24 TYR N N 112.39 0.02 . 37 25 25 GLY H H 7.63575 0.005 . 38 25 25 GLY N N 111.499 0.02 . 39 26 26 ILE H H 7.27535 0.005 . 40 26 26 ILE N N 111.38 0.02 . 41 28 28 GLN H H 8.20223 0.005 . 42 28 28 GLN N N 118.896 0.02 . 43 29 29 ILE H H 9.31483 0.005 . 44 29 29 ILE N N 127.212 0.02 . 45 30 30 SER H H 8.2236 0.005 . 46 30 30 SER N N 120.165 0.02 . 47 32 32 GLY H H 8.64137 0.005 . 48 32 32 GLY N N 109.97 0.02 . 49 33 33 ASP H H 7.38406 0.005 . 50 33 33 ASP N N 121.474 0.02 . 51 34 34 MET H H 8.1218 0.005 . 52 34 34 MET N N 120.407 0.02 . 53 35 35 LEU H H 8.34816 0.005 . 54 35 35 LEU N N 121.46 0.02 . 55 36 36 ARG H H 7.62322 0.005 . 56 36 36 ARG N N 117.715 0.02 . 57 37 37 ALA H H 7.95489 0.005 . 58 37 37 ALA N N 120.171 0.02 . 59 38 38 ALA H H 8.03025 0.005 . 60 38 38 ALA N N 122.026 0.02 . 61 39 39 VAL H H 8.0061 0.005 . 62 39 39 VAL N N 116.891 0.02 . 63 40 40 LYS H H 7.59917 0.005 . 64 40 40 LYS N N 119.162 0.02 . 65 41 41 SER H H 7.85179 0.005 . 66 41 41 SER N N 113.614 0.02 . 67 42 42 GLY H H 7.82939 0.005 . 68 42 42 GLY N N 109.836 0.02 . 69 43 43 SER H H 7.78759 0.005 . 70 43 43 SER N N 115.364 0.02 . 71 44 44 GLU H H 8.89449 0.005 . 72 44 44 GLU N N 122.633 0.02 . 73 45 45 LEU H H 8.39938 0.005 . 74 45 45 LEU N N 119.246 0.02 . 75 46 46 GLY H H 8.04449 0.005 . 76 46 46 GLY N N 107.99 0.02 . 77 47 47 LYS H H 8.32035 0.005 . 78 47 47 LYS N N 122.322 0.02 . 79 48 48 GLN H H 7.52035 0.005 . 80 48 48 GLN N N 118.756 0.02 . 81 49 49 ALA H H 8.26971 0.005 . 82 49 49 ALA N N 120.753 0.02 . 83 50 50 LYS H H 8.38691 0.005 . 84 50 50 LYS N N 119.69 0.02 . 85 51 51 ASP H H 7.90284 0.005 . 86 51 51 ASP N N 118.471 0.02 . 87 52 52 ILE H H 7.48659 0.005 . 88 52 52 ILE N N 120.891 0.02 . 89 53 53 MET H H 8.30902 0.005 . 90 53 53 MET N N 119.349 0.02 . 91 54 54 ASP H H 9.20138 0.005 . 92 54 54 ASP N N 122.153 0.02 . 93 55 55 ALA H H 7.24045 0.005 . 94 55 55 ALA N N 119.821 0.02 . 95 56 56 GLY H H 7.96461 0.005 . 96 56 56 GLY N N 107.752 0.02 . 97 57 57 LYS H H 7.48548 0.005 . 98 57 57 LYS N N 119.448 0.02 . 99 58 58 LEU H H 7.82669 0.005 . 100 58 58 LEU N N 119.504 0.02 . 101 59 59 VAL H H 8.24893 0.005 . 102 59 59 VAL N N 121.455 0.02 . 103 60 60 THR H H 6.96318 0.005 . 104 60 60 THR N N 116.539 0.02 . 105 61 61 ASP H H 8.85813 0.005 . 106 61 61 ASP N N 121.924 0.02 . 107 62 62 GLU H H 8.689 0.005 . 108 62 62 GLU N N 117.123 0.02 . 109 63 63 LEU H H 7.39361 0.005 . 110 63 63 LEU N N 122.517 0.02 . 111 64 64 VAL H H 7.82635 0.005 . 112 64 64 VAL N N 118.53 0.02 . 113 65 65 ILE H H 8.31434 0.005 . 114 65 65 ILE N N 119.034 0.02 . 115 66 66 ALA H H 7.50158 0.005 . 116 66 66 ALA N N 122.446 0.02 . 117 67 67 LEU H H 8.18535 0.005 . 118 67 67 LEU N N 119.756 0.02 . 119 68 68 VAL H H 8.48846 0.005 . 120 68 68 VAL N N 123.086 0.02 . 121 69 69 LYS H H 8.32004 0.005 . 122 69 69 LYS N N 118.74 0.02 . 123 70 70 GLU H H 7.40869 0.005 . 124 70 70 GLU N N 117.246 0.02 . 125 71 71 ARG H H 8.13241 0.005 . 126 71 71 ARG N N 121.348 0.02 . 127 72 72 ILE H H 8.18096 0.005 . 128 72 72 ILE N N 110.798 0.02 . 129 73 73 ALA H H 7.00014 0.005 . 130 73 73 ALA N N 122.376 0.02 . 131 74 74 GLN H H 7.20502 0.005 . 132 74 74 GLN N N 116.772 0.02 . 133 75 75 GLU H H 8.93257 0.005 . 134 75 75 GLU N N 122.271 0.02 . 135 76 76 ASP H H 8.42501 0.005 . 136 76 76 ASP N N 117.114 0.02 . 137 77 77 CYS H H 7.67276 0.005 . 138 77 77 CYS N N 118.088 0.02 . 139 78 78 ARG H H 7.63537 0.005 . 140 78 78 ARG N N 122.617 0.02 . 141 79 79 ASN H H 8.88439 0.005 . 142 79 79 ASN N N 114.922 0.02 . 143 80 80 GLY H H 7.63256 0.005 . 144 80 80 GLY N N 108.859 0.02 . 145 81 81 PHE H H 7.36971 0.005 . 146 81 81 PHE N N 108.455 0.02 . 147 82 82 LEU H H 8.78816 0.005 . 148 82 82 LEU N N 122.271 0.02 . 149 83 83 LEU H H 9.46888 0.005 . 150 83 83 LEU N N 127.915 0.02 . 151 84 84 ASP H H 8.67748 0.005 . 152 84 84 ASP N N 124.221 0.02 . 153 85 85 GLY H H 8.84474 0.005 . 154 85 85 GLY N N 113.145 0.02 . 155 86 86 PHE H H 7.33072 0.005 . 156 86 86 PHE N N 120.295 0.02 . 157 88 88 ARG H H 8.60161 0.005 . 158 88 88 ARG N N 114.409 0.02 . 159 89 89 THR H H 7.12461 0.005 . 160 89 89 THR N N 107.741 0.02 . 161 90 90 ILE H H 8.91043 0.005 . 162 90 90 ILE N N 121.241 0.02 . 163 92 92 GLN H H 7.18719 0.005 . 164 92 92 GLN N N 116.42 0.02 . 165 93 93 ALA H H 7.67198 0.005 . 166 93 93 ALA N N 124.742 0.02 . 167 94 94 ASP H H 8.76352 0.005 . 168 94 94 ASP N N 119.455 0.02 . 169 95 95 ALA H H 8.00521 0.005 . 170 95 95 ALA N N 122.64 0.02 . 171 96 96 MET H H 8.16948 0.005 . 172 96 96 MET N N 119.937 0.02 . 173 97 97 LYS H H 7.54893 0.005 . 174 97 97 LYS N N 120.971 0.02 . 175 98 98 GLU H H 8.45048 0.005 . 176 98 98 GLU N N 121.342 0.02 . 177 99 99 ALA H H 7.48275 0.005 . 178 99 99 ALA N N 118.935 0.02 . 179 100 100 GLY H H 7.82689 0.005 . 180 100 100 GLY N N 106.582 0.02 . 181 101 101 ILE H H 8.03146 0.005 . 182 101 101 ILE N N 122.066 0.02 . 183 102 102 ASN H H 7.87734 0.005 . 184 102 102 ASN N N 123.812 0.02 . 185 103 103 VAL H H 8.23234 0.005 . 186 103 103 VAL N N 113.603 0.02 . 187 104 104 ASP H H 8.52433 0.005 . 188 104 104 ASP N N 124.627 0.02 . 189 105 105 TYR H H 7.60366 0.005 . 190 105 105 TYR N N 114.821 0.02 . 191 106 106 VAL H H 8.93323 0.005 . 192 106 106 VAL N N 123.454 0.02 . 193 107 107 LEU H H 8.86284 0.005 . 194 107 107 LEU N N 124.867 0.02 . 195 108 108 GLU H H 8.76691 0.005 . 196 108 108 GLU N N 124.46 0.02 . 197 109 109 PHE H H 9.156 0.005 . 198 109 109 PHE N N 130.421 0.02 . 199 110 110 ASP H H 8.69175 0.005 . 200 110 110 ASP N N 128.607 0.02 . 201 111 111 VAL H H 7.45875 0.005 . 202 111 111 VAL N N 125.341 0.02 . 203 113 113 ASP H H 8.81794 0.005 . 204 113 113 ASP N N 124.044 0.02 . 205 114 114 GLU H H 8.93373 0.005 . 206 114 114 GLU N N 114.667 0.02 . 207 115 115 LEU H H 7.03975 0.005 . 208 115 115 LEU N N 119.015 0.02 . 209 116 116 ILE H H 7.27055 0.005 . 210 116 116 ILE N N 120.528 0.02 . 211 117 117 VAL H H 8.31828 0.005 . 212 117 117 VAL N N 117.258 0.02 . 213 118 118 ASP H H 7.68837 0.005 . 214 118 118 ASP N N 117.013 0.02 . 215 119 119 ARG H H 7.94072 0.005 . 216 119 119 ARG N N 116.654 0.02 . 217 120 120 ILE H H 7.96587 0.005 . 218 120 120 ILE N N 119.001 0.02 . 219 121 121 VAL H H 8.8576 0.005 . 220 121 121 VAL N N 115.263 0.02 . 221 122 122 GLY H H 7.37935 0.005 . 222 122 122 GLY N N 106.333 0.02 . 223 123 123 ARG H H 7.62262 0.005 . 224 123 123 ARG N N 120.651 0.02 . 225 124 124 ARG H H 8.79579 0.005 . 226 124 124 ARG N N 125.57 0.02 . 227 125 125 VAL H H 9.24671 0.005 . 228 125 125 VAL N N 118.11 0.02 . 229 126 126 HIS H H 9.12274 0.005 . 230 126 126 HIS N N 126.852 0.02 . 231 127 127 ALA H H 8.99885 0.005 . 232 127 127 ALA N N 129.669 0.02 . 233 129 129 SER H H 6.71901 0.005 . 234 129 129 SER N N 107.421 0.02 . 235 130 130 GLY H H 8.54202 0.005 . 236 130 130 GLY N N 113.137 0.02 . 237 131 131 ARG H H 8.3878 0.005 . 238 131 131 ARG N N 122.161 0.02 . 239 132 132 VAL H H 7.8537 0.005 . 240 132 132 VAL N N 120.016 0.02 . 241 133 133 TYR H H 9.16072 0.005 . 242 133 133 TYR N N 124.391 0.02 . 243 134 134 HIS H H 8.33805 0.005 . 244 134 134 HIS N N 120.858 0.02 . 245 135 135 VAL H H 8.12686 0.005 . 246 135 135 VAL N N 120.874 0.02 . 247 136 136 LYS H H 9.47384 0.005 . 248 136 136 LYS N N 119.936 0.02 . 249 137 137 PHE H H 8.08172 0.005 . 250 137 137 PHE N N 116.769 0.02 . 251 138 138 ASN H H 8.55571 0.005 . 252 138 138 ASN N N 114.306 0.02 . 253 141 141 LYS H H 10.0354 0.005 . 254 141 141 LYS N N 124.159 0.02 . 255 142 142 VAL H H 8.76974 0.005 . 256 142 142 VAL N N 120.635 0.02 . 257 143 143 GLU H H 8.07159 0.005 . 258 143 143 GLU N N 125.569 0.02 . 259 144 144 GLY H H 8.81828 0.005 . 260 144 144 GLY N N 111.733 0.02 . 261 145 145 LYS H H 7.9125 0.005 . 262 145 145 LYS N N 119.322 0.02 . 263 146 146 ASP H H 8.97219 0.005 . 264 146 146 ASP N N 119.944 0.02 . 265 147 147 ASP H H 7.81335 0.005 . 266 147 147 ASP N N 127.087 0.02 . 267 148 148 VAL H H 6.27474 0.005 . 268 148 148 VAL N N 114.91 0.02 . 269 149 149 THR H H 7.40451 0.005 . 270 149 149 THR N N 105.463 0.02 . 271 150 150 GLY H H 7.79058 0.005 . 272 150 150 GLY N N 111.132 0.02 . 273 151 151 GLU H H 7.59842 0.005 . 274 151 151 GLU N N 118.65 0.02 . 275 152 152 GLU H H 8.62438 0.005 . 276 152 152 GLU N N 119.593 0.02 . 277 153 153 LEU H H 7.84041 0.005 . 278 153 153 LEU N N 120.883 0.02 . 279 154 154 THR H H 9.24424 0.005 . 280 154 154 THR N N 114.316 0.02 . 281 155 155 THR H H 8.32061 0.005 . 282 155 155 THR N N 116.05 0.02 . 283 156 156 ARG H H 9.74338 0.005 . 284 156 156 ARG N N 127.439 0.02 . 285 158 158 ASP H H 8.3088 0.005 . 286 158 158 ASP N N 114.537 0.02 . 287 159 159 ASP H H 7.36805 0.005 . 288 159 159 ASP N N 116.533 0.02 . 289 160 160 GLN H H 6.97258 0.005 . 290 160 160 GLN N N 117.359 0.02 . 291 161 161 GLU H H 9.13658 0.005 . 292 161 161 GLU N N 124.485 0.02 . 293 162 162 GLU H H 9.17992 0.005 . 294 162 162 GLU N N 116.526 0.02 . 295 163 163 THR H H 7.11593 0.005 . 296 163 163 THR N N 116.298 0.02 . 297 164 164 VAL H H 8.18585 0.005 . 298 164 164 VAL N N 123.076 0.02 . 299 165 165 ARG H H 8.70312 0.005 . 300 165 165 ARG N N 116.773 0.02 . 301 166 166 LYS H H 7.64874 0.005 . 302 166 166 LYS N N 120.172 0.02 . 303 167 167 ARG H H 8.00707 0.005 . 304 167 167 ARG N N 118.766 0.02 . 305 168 168 LEU H H 8.12988 0.005 . 306 168 168 LEU N N 121.574 0.02 . 307 169 169 VAL H H 8.05732 0.005 . 308 169 169 VAL N N 121.102 0.02 . 309 170 170 GLU H H 7.76457 0.005 . 310 170 170 GLU N N 119.23 0.02 . 311 171 171 TYR H H 8.17425 0.005 . 312 171 171 TYR N N 120.683 0.02 . 313 172 172 HIS H H 8.76294 0.005 . 314 172 172 HIS N N 119.894 0.02 . 315 173 173 GLN H H 8.29833 0.005 . 316 173 173 GLN N N 119.72 0.02 . 317 174 174 MET H H 7.84026 0.005 . 318 174 174 MET N N 119.341 0.02 . 319 175 175 THR H H 8.43824 0.005 . 320 175 175 THR N N 115.249 0.02 . 321 176 176 ALA H H 8.22158 0.005 . 322 176 176 ALA N N 124.394 0.02 . 323 177 177 ALA H H 7.29651 0.005 . 324 177 177 ALA N N 119.11 0.02 . 325 178 178 LEU H H 7.54121 0.005 . 326 178 178 LEU N N 119.594 0.02 . 327 179 179 ILE H H 8.89426 0.005 . 328 179 179 ILE N N 120.057 0.02 . 329 180 180 GLY H H 7.78486 0.005 . 330 180 180 GLY N N 108.492 0.02 . 331 181 181 TYR H H 7.65409 0.005 . 332 181 181 TYR N N 123.22 0.02 . 333 182 182 TYR H H 8.79425 0.005 . 334 182 182 TYR N N 117.874 0.02 . 335 183 183 SER H H 8.43723 0.005 . 336 183 183 SER N N 116.649 0.02 . 337 184 184 LYS H H 7.1809 0.005 . 338 184 184 LYS N N 123.005 0.02 . 339 185 185 GLU H H 7.77506 0.005 . 340 185 185 GLU N N 120.526 0.02 . 341 186 186 ALA H H 8.30968 0.005 . 342 186 186 ALA N N 123.099 0.02 . 343 187 187 GLU H H 7.91764 0.005 . 344 187 187 GLU N N 120.986 0.02 . 345 188 188 ALA H H 7.46428 0.005 . 346 188 188 ALA N N 119.433 0.02 . 347 189 189 GLY H H 7.78734 0.005 . 348 189 189 GLY N N 105.524 0.02 . 349 190 190 ASN H H 8.10125 0.005 . 350 190 190 ASN N N 117.304 0.02 . 351 191 191 THR H H 7.50864 0.005 . 352 191 191 THR N N 114.314 0.02 . 353 192 192 LYS H H 7.72004 0.005 . 354 192 192 LYS N N 123.595 0.02 . 355 193 193 TYR H H 8.31379 0.005 . 356 193 193 TYR N N 123.49 0.02 . 357 194 194 ALA H H 8.15025 0.005 . 358 194 194 ALA N N 130.014 0.02 . 359 195 195 LYS H H 8.17991 0.005 . 360 195 195 LYS N N 122.062 0.02 . 361 196 196 VAL H H 8.95885 0.005 . 362 196 196 VAL N N 124.032 0.02 . 363 197 197 ASP H H 8.68127 0.005 . 364 197 197 ASP N N 124.374 0.02 . 365 198 198 GLY H H 8.47378 0.005 . 366 198 198 GLY N N 112.082 0.02 . 367 199 199 THR H H 8.65127 0.005 . 368 199 199 THR N N 111.76 0.02 . 369 200 200 LYS H H 6.57266 0.005 . 370 200 200 LYS N N 121.808 0.02 . 371 202 202 VAL H H 8.3999 0.005 . 372 202 202 VAL N N 123.456 0.02 . 373 203 203 ALA H H 8.76679 0.005 . 374 203 203 ALA N N 119.608 0.02 . 375 204 204 GLU H H 7.3437 0.005 . 376 204 204 GLU N N 117.602 0.02 . 377 205 205 VAL H H 7.78955 0.005 . 378 205 205 VAL N N 121.001 0.02 . 379 206 206 ARG H H 7.88608 0.005 . 380 206 206 ARG N N 118.313 0.02 . 381 207 207 ALA H H 7.18809 0.005 . 382 207 207 ALA N N 120.511 0.02 . 383 208 208 ASP H H 8.1963 0.005 . 384 208 208 ASP N N 121.223 0.02 . 385 209 209 LEU H H 8.4449 0.005 . 386 209 209 LEU N N 120.511 0.02 . 387 210 210 GLU H H 8.38667 0.005 . 388 210 210 GLU N N 119.053 0.02 . 389 211 211 LYS H H 7.60258 0.005 . 390 211 211 LYS N N 118.83 0.02 . 391 212 212 ILE H H 7.47565 0.005 . 392 212 212 ILE N N 119.22 0.02 . 393 213 213 LEU H H 8.05226 0.005 . 394 213 213 LEU N N 117.031 0.02 . 395 214 214 GLY H H 7.59689 0.005 . 396 214 214 GLY N N 112.573 0.02 . stop_ save_