data_25357 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H and 15N Chemical Shift Assignments for Y171W mutant of Adenylate Kinase ; _BMRB_accession_number 25357 _BMRB_flat_file_name bmr25357.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" 200 "15N chemical shifts" 200 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-08-21 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25353 'P177A 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 Christin . . 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 'Adenylate Kinase Y171W' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Adenylate Kinase Y171W' $Adenylate_Kinase_Y171W 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_Adenylate_Kinase_Y171W _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Adenylate_Kinase_Y171W _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 EETVRKRLVEWHQMTAPLIG 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 TRP 172 172 HIS 173 173 GLN 174 174 MET 175 175 THR 176 176 ALA 177 177 PRO 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 99.53 100.00 3.36e-151 BMRB 18685 adenylate_kinase 100.00 214 99.53 100.00 3.36e-151 BMRB 18686 adenylate_kinase 100.00 214 99.07 99.53 1.96e-150 BMRB 18687 adenylate_kinase 100.00 214 99.53 100.00 3.36e-151 BMRB 19089 adenylate_kinase_wild_type 100.00 214 99.53 100.00 3.36e-151 BMRB 19090 adenylate_kinase_wild_type 100.00 214 99.53 100.00 3.36e-151 BMRB 19091 adenylate_kinase_wild_type 100.00 214 99.53 100.00 3.36e-151 BMRB 19092 adenylate_kinase_R156K_mutant 100.00 214 99.07 100.00 1.16e-150 BMRB 19093 adenylate_kinase_R156K_mutant 100.00 214 99.07 100.00 1.16e-150 BMRB 25353 Kinase 100.00 214 99.07 99.53 2.80e-150 BMRB 25360 Adenylate_Kinase_P177A 100.00 214 99.07 99.53 2.80e-150 BMRB 25361 Adenylate_Kinase_Y171W 100.00 214 100.00 100.00 2.28e-152 BMRB 25362 Adenylate_Kinase_Y171W 100.00 214 100.00 100.00 2.28e-152 BMRB 4152 "Adenylate kinase" 100.00 214 99.53 100.00 3.36e-151 BMRB 4193 "Adenylate kinase" 100.00 214 99.53 100.00 3.36e-151 BMRB 4350 "Adenylate kinase from E. coli" 100.00 214 99.53 100.00 3.36e-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 3.36e-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 3.36e-151 PDB 1E4V "Mutant G10v Of Adenylate Kinase From E. Coli, Modified In The Gly-Loop" 100.00 214 99.07 99.53 5.53e-150 PDB 1E4Y "Mutant P9l Of Adenylate Kinase From E. Coli, Modified In The Gly-Loop" 100.00 214 98.60 99.07 9.29e-149 PDB 2ECK "Structure Of Phosphotransferase" 100.00 214 99.53 100.00 3.36e-151 PDB 3HPQ "Crystal Structure Of Wild-Type Adenylate Kinase From E. Coli, In Complex With Ap5a" 100.00 214 99.53 100.00 3.36e-151 PDB 3HPR "Crystal Structure Of V148g Adenylate Kinase From E. Coli, In Complex With Ap5a" 100.00 214 99.07 99.53 6.73e-150 PDB 3X2S "Crystal Structure Of Pyrene-conjugated Adenylate Kinase" 100.00 214 98.13 98.60 1.70e-148 PDB 4AKE "Adenylate Kinase" 100.00 214 99.53 100.00 3.36e-151 PDB 4JZK "Crystal Structure Of Adenylate Kinase Of E. Coli With Adp/amp Bound" 100.00 214 99.53 100.00 3.36e-151 PDB 4X8H "Crystal Structure Of E. Coli Adenylate Kinase P177a Mutant" 100.00 214 99.07 99.53 2.80e-150 PDB 4X8L "Crystal Structure Of E. Coli Adenylate Kinase P177a Mutant In Complex With Inhibitor Ap5a" 100.00 214 99.07 99.53 2.80e-150 PDB 4X8M "Crystal Structure Of E. Coli Adenylate Kinase Y171w Mutant" 100.00 214 100.00 100.00 2.28e-152 PDB 4X8O "Crystal Structure Of E. Coli Adenylate Kinase Y171w Mutant In Complex With Inhibitor Ap5a" 100.00 214 100.00 100.00 2.28e-152 DBJ BAA14303 "adenylate kinase [Escherichia coli K-12]" 50.00 107 99.07 100.00 2.80e-68 DBJ BAB33950 "adenylate kinase [Escherichia coli O157:H7 str. Sakai]" 100.00 214 99.53 100.00 3.36e-151 DBJ BAE76253 "adenylate kinase [Escherichia coli str. K12 substr. W3110]" 100.00 214 99.53 100.00 3.36e-151 DBJ BAG76023 "adenylate kinase [Escherichia coli SE11]" 100.00 214 99.53 100.00 3.36e-151 DBJ BAI23848 "adenylate kinase Adk [Escherichia coli O26:H11 str. 11368]" 100.00 214 99.53 100.00 3.36e-151 EMBL CAA26840 "unnamed protein product [Escherichia coli]" 100.00 214 99.53 100.00 3.36e-151 EMBL CAF33430 "adenylate kinase [Escherichia coli]" 71.96 154 99.35 100.00 1.16e-105 EMBL CAF33431 "adenylate kinase, partial [Escherichia coli]" 71.96 154 99.35 100.00 1.16e-105 EMBL CAF33432 "adenylate kinase, partial [Escherichia coli]" 71.96 154 99.35 100.00 1.16e-105 EMBL CAF33433 "adenylate kinase, partial [Escherichia coli]" 71.96 154 99.35 100.00 1.16e-105 GB AAA23461 "adk ORF [Escherichia coli]" 100.00 214 99.53 100.00 3.36e-151 GB AAB40228 "adenylate kinase [Escherichia coli]" 100.00 233 99.53 100.00 1.35e-151 GB AAC73576 "adenylate kinase [Escherichia coli str. K-12 substr. MG1655]" 100.00 214 99.53 100.00 3.36e-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 3.36e-151 GB AAM94352 "adenylate kinase [Escherichia coli]" 79.91 171 99.42 100.00 2.88e-119 REF NP_308554 "adenylate kinase [Escherichia coli O157:H7 str. Sakai]" 100.00 214 99.53 100.00 3.36e-151 REF NP_415007 "adenylate kinase [Escherichia coli str. K-12 substr. MG1655]" 100.00 214 99.53 100.00 3.36e-151 REF NP_706367 "adenylate kinase [Shigella flexneri 2a str. 301]" 100.00 214 99.07 99.53 4.07e-150 REF WP_001220233 "MULTISPECIES: adenylate kinase [Proteobacteria]" 100.00 214 99.53 100.00 3.36e-151 REF WP_001220235 "adenylate kinase [Shigella flexneri]" 100.00 214 99.07 99.53 4.07e-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 3.36e-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 3.36e-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 3.36e-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 3.36e-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 3.36e-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_Y171W '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_Y171W '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 $Adenylate_Kinase_Y171W 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 Y171W' _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 9.54068 0.005 . 2 2 2 ARG N N 127.319 0.02 . 3 3 3 ILE H H 8.52526 0.005 . 4 3 3 ILE N N 124.638 0.02 . 5 4 4 ILE H H 8.54675 0.005 . 6 4 4 ILE N N 125.9 0.02 . 7 5 5 LEU H H 8.18675 0.005 . 8 5 5 LEU N N 128.737 0.02 . 9 6 6 LEU H H 9.46084 0.005 . 10 6 6 LEU N N 128.376 0.02 . 11 7 7 GLY H H 8.40106 0.005 . 12 7 7 GLY N N 107.657 0.02 . 13 8 8 ALA H H 8.87705 0.005 . 14 8 8 ALA N N 128.002 0.02 . 15 10 10 GLY H H 8.19646 0.005 . 16 10 10 GLY N N 111.503 0.02 . 17 11 11 ALA H H 8.24 0.005 . 18 11 11 ALA N N 121.245 0.02 . 19 13 13 LYS H H 8.01967 0.005 . 20 13 13 LYS N N 121.468 0.02 . 21 15 15 THR H H 7.9 0.005 . 22 15 15 THR N N 120.65 0.02 . 23 16 16 GLN H H 6.96292 0.005 . 24 16 16 GLN N N 117.699 0.02 . 25 17 17 ALA H H 7.9537 0.005 . 26 17 17 ALA N N 122.503 0.02 . 27 18 18 GLN H H 7.61432 0.005 . 28 18 18 GLN N N 115.01 0.02 . 29 19 19 PHE H H 6.97121 0.005 . 30 19 19 PHE N N 118.768 0.02 . 31 20 20 ILE H H 7.87931 0.005 . 32 20 20 ILE N N 120.161 0.02 . 33 21 21 MET H H 8.28783 0.005 . 34 21 21 MET N N 118.179 0.02 . 35 22 22 GLU H H 7.80161 0.005 . 36 22 22 GLU N N 117.476 0.02 . 37 23 23 LYS H H 8.2213 0.005 . 38 23 23 LYS N N 120.411 0.02 . 39 24 24 TYR H H 7.60296 0.005 . 40 24 24 TYR N N 112.413 0.02 . 41 25 25 GLY H H 7.63576 0.005 . 42 25 25 GLY N N 111.513 0.02 . 43 26 26 ILE H H 7.25457 0.005 . 44 26 26 ILE N N 111.279 0.02 . 45 28 28 GLN H H 8.20241 0.005 . 46 28 28 GLN N N 119.012 0.02 . 47 29 29 ILE H H 9.27172 0.005 . 48 29 29 ILE N N 127.092 0.02 . 49 30 30 SER H H 8.22021 0.005 . 50 30 30 SER N N 120.179 0.02 . 51 31 31 THR H H 9.1766 0.005 . 52 31 31 THR N N 118.211 0.02 . 53 32 32 GLY H H 8.64462 0.005 . 54 32 32 GLY N N 109.978 0.02 . 55 33 33 ASP H H 7.40606 0.005 . 56 33 33 ASP N N 121.448 0.02 . 57 34 34 MET H H 8.09621 0.005 . 58 34 34 MET N N 120.419 0.02 . 59 35 35 LEU H H 8.34055 0.005 . 60 35 35 LEU N N 121.372 0.02 . 61 36 36 ARG H H 7.62618 0.005 . 62 36 36 ARG N N 117.749 0.02 . 63 37 37 ALA H H 7.95788 0.005 . 64 37 37 ALA N N 120.171 0.02 . 65 38 38 ALA H H 8.02027 0.005 . 66 38 38 ALA N N 121.857 0.02 . 67 39 39 VAL H H 7.99339 0.005 . 68 39 39 VAL N N 116.876 0.02 . 69 40 40 LYS H H 7.59883 0.005 . 70 40 40 LYS N N 119.228 0.02 . 71 41 41 SER H H 7.84351 0.005 . 72 41 41 SER N N 113.609 0.02 . 73 42 42 GLY H H 7.828 0.005 . 74 42 42 GLY N N 109.845 0.02 . 75 43 43 SER H H 7.78957 0.005 . 76 43 43 SER N N 115.487 0.02 . 77 44 44 GLU H H 8.88956 0.005 . 78 44 44 GLU N N 122.751 0.02 . 79 45 45 LEU H H 8.41695 0.005 . 80 45 45 LEU N N 119.343 0.02 . 81 46 46 GLY H H 8.05149 0.005 . 82 46 46 GLY N N 107.992 0.02 . 83 47 47 LYS H H 8.31267 0.005 . 84 47 47 LYS N N 122.294 0.02 . 85 48 48 GLN H H 7.5329 0.005 . 86 48 48 GLN N N 118.752 0.02 . 87 49 49 ALA H H 8.26244 0.005 . 88 49 49 ALA N N 120.757 0.02 . 89 50 50 LYS H H 8.37529 0.005 . 90 50 50 LYS N N 119.689 0.02 . 91 51 51 ASP H H 7.91664 0.005 . 92 51 51 ASP N N 118.41 0.02 . 93 52 52 ILE H H 7.49233 0.005 . 94 52 52 ILE N N 120.987 0.02 . 95 53 53 MET H H 8.31204 0.005 . 96 53 53 MET N N 119.351 0.02 . 97 54 54 ASP H H 9.20518 0.005 . 98 54 54 ASP N N 122.168 0.02 . 99 55 55 ALA H H 7.23855 0.005 . 100 55 55 ALA N N 119.816 0.02 . 101 56 56 GLY H H 7.96705 0.005 . 102 56 56 GLY N N 107.757 0.02 . 103 57 57 LYS H H 7.46879 0.005 . 104 57 57 LYS N N 119.346 0.02 . 105 58 58 LEU H H 7.84002 0.005 . 106 58 58 LEU N N 119.355 0.02 . 107 59 59 VAL H H 8.24612 0.005 . 108 59 59 VAL N N 121.587 0.02 . 109 60 60 THR H H 7.00849 0.005 . 110 60 60 THR N N 116.661 0.02 . 111 61 61 ASP H H 8.86996 0.005 . 112 61 61 ASP N N 121.93 0.02 . 113 62 62 GLU H H 8.68262 0.005 . 114 62 62 GLU N N 117.243 0.02 . 115 63 63 LEU H H 7.39305 0.005 . 116 63 63 LEU N N 122.397 0.02 . 117 64 64 VAL H H 7.88924 0.005 . 118 64 64 VAL N N 118.538 0.02 . 119 65 65 ILE H H 8.31162 0.005 . 120 65 65 ILE N N 118.996 0.02 . 121 66 66 ALA H H 7.50638 0.005 . 122 66 66 ALA N N 122.632 0.02 . 123 67 67 LEU H H 8.22267 0.005 . 124 67 67 LEU N N 119.75 0.02 . 125 68 68 VAL H H 8.4556 0.005 . 126 68 68 VAL N N 123.213 0.02 . 127 69 69 LYS H H 8.28446 0.005 . 128 69 69 LYS N N 118.663 0.02 . 129 70 70 GLU H H 7.41745 0.005 . 130 70 70 GLU N N 117.235 0.02 . 131 71 71 ARG H H 8.15712 0.005 . 132 71 71 ARG N N 121.346 0.02 . 133 72 72 ILE H H 8.14749 0.005 . 134 72 72 ILE N N 110.679 0.02 . 135 73 73 ALA H H 6.99651 0.005 . 136 73 73 ALA N N 122.397 0.02 . 137 74 74 GLN H H 7.20225 0.005 . 138 74 74 GLN N N 116.78 0.02 . 139 75 75 GLU H H 8.93619 0.005 . 140 75 75 GLU N N 122.27 0.02 . 141 76 76 ASP H H 8.42837 0.005 . 142 76 76 ASP N N 117.127 0.02 . 143 77 77 CYS H H 7.67269 0.005 . 144 77 77 CYS N N 118.09 0.02 . 145 78 78 ARG H H 7.62535 0.005 . 146 78 78 ARG N N 122.619 0.02 . 147 79 79 ASN H H 8.85573 0.005 . 148 79 79 ASN N N 114.945 0.02 . 149 80 80 GLY H H 7.62319 0.005 . 150 80 80 GLY N N 108.804 0.02 . 151 81 81 PHE H H 7.39416 0.005 . 152 81 81 PHE N N 108.564 0.02 . 153 82 82 LEU H H 8.79626 0.005 . 154 82 82 LEU N N 122.379 0.02 . 155 83 83 LEU H H 9.43574 0.005 . 156 83 83 LEU N N 128.025 0.02 . 157 84 84 ASP H H 8.6576 0.005 . 158 84 84 ASP N N 124.39 0.02 . 159 85 85 GLY H H 8.82581 0.005 . 160 85 85 GLY N N 113.015 0.02 . 161 86 86 PHE H H 7.32966 0.005 . 162 86 86 PHE N N 120.167 0.02 . 163 88 88 ARG H H 8.57877 0.005 . 164 88 88 ARG N N 114.673 0.02 . 165 89 89 THR H H 7.02532 0.005 . 166 89 89 THR N N 106.934 0.02 . 167 90 90 ILE H H 8.99129 0.005 . 168 90 90 ILE N N 121.563 0.02 . 169 92 92 GLN H H 7.21396 0.005 . 170 92 92 GLN N N 116.426 0.02 . 171 93 93 ALA H H 7.67371 0.005 . 172 93 93 ALA N N 124.964 0.02 . 173 94 94 ASP H H 8.74657 0.005 . 174 94 94 ASP N N 119.583 0.02 . 175 95 95 ALA H H 8.03012 0.005 . 176 95 95 ALA N N 123.094 0.02 . 177 96 96 MET H H 8.2052 0.005 . 178 96 96 MET N N 119.968 0.02 . 179 97 97 LYS H H 7.53639 0.005 . 180 97 97 LYS N N 120.755 0.02 . 181 98 98 GLU H H 8.40226 0.005 . 182 98 98 GLU N N 121.435 0.02 . 183 99 99 ALA H H 7.5078 0.005 . 184 99 99 ALA N N 118.625 0.02 . 185 100 100 GLY H H 7.80253 0.005 . 186 100 100 GLY N N 106.676 0.02 . 187 101 101 ILE H H 8.02065 0.005 . 188 101 101 ILE N N 122.11 0.02 . 189 102 102 ASN H H 7.8512 0.005 . 190 102 102 ASN N N 123.672 0.02 . 191 103 103 VAL H H 8.37188 0.005 . 192 103 103 VAL N N 112.789 0.02 . 193 104 104 ASP H H 8.5235 0.005 . 194 104 104 ASP N N 124.762 0.02 . 195 105 105 TYR H H 7.57348 0.005 . 196 105 105 TYR N N 114.543 0.02 . 197 106 106 VAL H H 8.87492 0.005 . 198 106 106 VAL N N 123.334 0.02 . 199 107 107 LEU H H 8.81081 0.005 . 200 107 107 LEU N N 124.362 0.02 . 201 108 108 GLU H H 8.80419 0.005 . 202 108 108 GLU N N 124.656 0.02 . 203 109 109 PHE H H 9.16544 0.005 . 204 109 109 PHE N N 130.64 0.02 . 205 110 110 ASP H H 8.6061 0.005 . 206 110 110 ASP N N 128.361 0.02 . 207 111 111 VAL H H 7.49569 0.005 . 208 111 111 VAL N N 126.039 0.02 . 209 113 113 ASP H H 8.78546 0.005 . 210 113 113 ASP N N 123.914 0.02 . 211 114 114 GLU H H 8.92369 0.005 . 212 114 114 GLU N N 114.429 0.02 . 213 115 115 LEU H H 7.04356 0.005 . 214 115 115 LEU N N 119.228 0.02 . 215 116 116 ILE H H 7.39721 0.005 . 216 116 116 ILE N N 121.059 0.02 . 217 117 117 VAL H H 8.18446 0.005 . 218 117 117 VAL N N 116.797 0.02 . 219 118 118 ASP H H 7.72567 0.005 . 220 118 118 ASP N N 117.261 0.02 . 221 119 119 ARG H H 8.04517 0.005 . 222 119 119 ARG N N 116.764 0.02 . 223 120 120 ILE H H 7.9 0.005 . 224 120 120 ILE N N 119.097 0.02 . 225 121 121 VAL H H 8.86062 0.005 . 226 121 121 VAL N N 115.243 0.02 . 227 122 122 GLY H H 7.36823 0.005 . 228 122 122 GLY N N 106.11 0.02 . 229 123 123 ARG H H 7.60916 0.005 . 230 123 123 ARG N N 120.634 0.02 . 231 124 124 ARG H H 8.78927 0.005 . 232 124 124 ARG N N 125.567 0.02 . 233 125 125 VAL H H 9.2422 0.005 . 234 125 125 VAL N N 118.184 0.02 . 235 126 126 HIS H H 9.12695 0.005 . 236 126 126 HIS N N 126.832 0.02 . 237 127 127 ALA H H 8.99978 0.005 . 238 127 127 ALA N N 129.659 0.02 . 239 129 129 SER H H 6.71778 0.005 . 240 129 129 SER N N 107.41 0.02 . 241 130 130 GLY H H 8.53479 0.005 . 242 130 130 GLY N N 113.133 0.02 . 243 131 131 ARG H H 8.39032 0.005 . 244 131 131 ARG N N 122.162 0.02 . 245 132 132 VAL H H 7.8521 0.005 . 246 132 132 VAL N N 120.005 0.02 . 247 133 133 TYR H H 9.15406 0.005 . 248 133 133 TYR N N 124.391 0.02 . 249 134 134 HIS H H 8.33885 0.005 . 250 134 134 HIS N N 120.841 0.02 . 251 135 135 VAL H H 8.10941 0.005 . 252 135 135 VAL N N 120.857 0.02 . 253 136 136 LYS H H 9.46126 0.005 . 254 136 136 LYS N N 119.934 0.02 . 255 137 137 PHE H H 8.09645 0.005 . 256 137 137 PHE N N 116.908 0.02 . 257 138 138 ASN H H 8.54273 0.005 . 258 138 138 ASN N N 114.301 0.02 . 259 141 141 LYS H H 10.0342 0.005 . 260 141 141 LYS N N 124.18 0.02 . 261 142 142 VAL H H 8.77041 0.005 . 262 142 142 VAL N N 120.647 0.02 . 263 143 143 GLU H H 8.06979 0.005 . 264 143 143 GLU N N 125.566 0.02 . 265 144 144 GLY H H 8.82366 0.005 . 266 144 144 GLY N N 111.751 0.02 . 267 145 145 LYS H H 7.91263 0.005 . 268 145 145 LYS N N 119.327 0.02 . 269 146 146 ASP H H 8.97618 0.005 . 270 146 146 ASP N N 119.935 0.02 . 271 147 147 ASP H H 7.81508 0.005 . 272 147 147 ASP N N 127.081 0.02 . 273 148 148 VAL H H 6.27037 0.005 . 274 148 148 VAL N N 115.003 0.02 . 275 149 149 THR H H 7.40123 0.005 . 276 149 149 THR N N 105.492 0.02 . 277 150 150 GLY H H 7.78904 0.005 . 278 150 150 GLY N N 111.148 0.02 . 279 151 151 GLU H H 7.59876 0.005 . 280 151 151 GLU N N 118.65 0.02 . 281 152 152 GLU H H 8.6191 0.005 . 282 152 152 GLU N N 119.587 0.02 . 283 153 153 LEU H H 7.83921 0.005 . 284 153 153 LEU N N 120.882 0.02 . 285 154 154 THR H H 9.24545 0.005 . 286 154 154 THR N N 114.31 0.02 . 287 155 155 THR H H 8.31381 0.005 . 288 155 155 THR N N 115.939 0.02 . 289 156 156 ARG H H 9.72913 0.005 . 290 156 156 ARG N N 127.316 0.02 . 291 157 157 LYS H H 8.78464 0.005 . 292 157 157 LYS N N 125.324 0.02 . 293 158 158 ASP H H 8.30891 0.005 . 294 158 158 ASP N N 114.553 0.02 . 295 159 159 ASP H H 7.35736 0.005 . 296 159 159 ASP N N 116.544 0.02 . 297 160 160 GLN H H 6.96529 0.005 . 298 160 160 GLN N N 117.482 0.02 . 299 161 161 GLU H H 9.12712 0.005 . 300 161 161 GLU N N 124.511 0.02 . 301 162 162 GLU H H 9.17838 0.005 . 302 162 162 GLU N N 116.549 0.02 . 303 163 163 THR H H 7.12575 0.005 . 304 163 163 THR N N 116.306 0.02 . 305 164 164 VAL H H 8.1855 0.005 . 306 164 164 VAL N N 123.098 0.02 . 307 165 165 ARG H H 8.69612 0.005 . 308 165 165 ARG N N 116.976 0.02 . 309 166 166 LYS H H 7.66214 0.005 . 310 166 166 LYS N N 120.045 0.02 . 311 167 167 ARG H H 8.00653 0.005 . 312 167 167 ARG N N 118.599 0.02 . 313 168 168 LEU H H 8.08357 0.005 . 314 168 168 LEU N N 121.477 0.02 . 315 170 170 GLU H H 7.8798 0.005 . 316 170 170 GLU N N 119.128 0.02 . 317 171 171 TRP H H 8.33634 0.005 . 318 171 171 TRP N N 121.097 0.02 . 319 172 172 HIS H H 9.04886 0.005 . 320 172 172 HIS N N 119.587 0.02 . 321 173 173 GLN H H 8.33748 0.005 . 322 173 173 GLN N N 118.072 0.02 . 323 174 174 MET H H 7.76324 0.005 . 324 174 174 MET N N 115.728 0.02 . 325 175 175 THR H H 8.00603 0.005 . 326 175 175 THR N N 113.029 0.02 . 327 176 176 ALA H H 8.20292 0.005 . 328 176 176 ALA N N 125.907 0.02 . 329 178 178 LEU H H 7.0483 0.005 . 330 178 178 LEU N N 118.919 0.02 . 331 179 179 ILE H H 8.2626 0.005 . 332 179 179 ILE N N 121.472 0.02 . 333 180 180 GLY H H 7.75364 0.005 . 334 180 180 GLY N N 107.401 0.02 . 335 181 181 TYR H H 7.8631 0.005 . 336 181 181 TYR N N 123.766 0.02 . 337 182 182 TYR H H 8.87255 0.005 . 338 182 182 TYR N N 118.601 0.02 . 339 183 183 SER H H 8.3244 0.005 . 340 183 183 SER N N 117.473 0.02 . 341 184 184 LYS H H 7.41715 0.005 . 342 184 184 LYS N N 123.549 0.02 . 343 185 185 GLU H H 7.92587 0.005 . 344 185 185 GLU N N 120.815 0.02 . 345 186 186 ALA H H 8.23822 0.005 . 346 186 186 ALA N N 122.651 0.02 . 347 187 187 GLU H H 7.89074 0.005 . 348 187 187 GLU N N 122.171 0.02 . 349 188 188 ALA H H 7.41809 0.005 . 350 188 188 ALA N N 118.659 0.02 . 351 189 189 GLY H H 7.75203 0.005 . 352 189 189 GLY N N 105.199 0.02 . 353 190 190 ASN H H 8.09535 0.005 . 354 190 190 ASN N N 117.127 0.02 . 355 191 191 THR H H 7.47618 0.005 . 356 191 191 THR N N 113.059 0.02 . 357 192 192 LYS H H 7.786 0.005 . 358 192 192 LYS N N 122.549 0.02 . 359 193 193 TYR H H 8.3147 0.005 . 360 193 193 TYR N N 124.141 0.02 . 361 194 194 ALA H H 8.29957 0.005 . 362 194 194 ALA N N 130.365 0.02 . 363 195 195 LYS H H 8.33436 0.005 . 364 195 195 LYS N N 122.75 0.02 . 365 196 196 VAL H H 9.06487 0.005 . 366 196 196 VAL N N 124.972 0.02 . 367 197 197 ASP H H 8.67902 0.005 . 368 197 197 ASP N N 124.202 0.02 . 369 198 198 GLY H H 8.41419 0.005 . 370 198 198 GLY N N 112.206 0.02 . 371 199 199 THR H H 8.60615 0.005 . 372 199 199 THR N N 111.962 0.02 . 373 200 200 LYS H H 6.51482 0.005 . 374 200 200 LYS N N 121.693 0.02 . 375 202 202 VAL H H 8.37556 0.005 . 376 202 202 VAL N N 123.351 0.02 . 377 203 203 ALA H H 8.77041 0.005 . 378 203 203 ALA N N 119.564 0.02 . 379 204 204 GLU H H 7.3301 0.005 . 380 204 204 GLU N N 117.824 0.02 . 381 205 205 VAL H H 7.77591 0.005 . 382 205 205 VAL N N 120.999 0.02 . 383 206 206 ARG H H 7.8791 0.005 . 384 206 206 ARG N N 118.535 0.02 . 385 207 207 ALA H H 7.15071 0.005 . 386 207 207 ALA N N 120.396 0.02 . 387 208 208 ASP H H 8.16537 0.005 . 388 208 208 ASP N N 121.24 0.02 . 389 209 209 LEU H H 8.46549 0.005 . 390 209 209 LEU N N 120.554 0.02 . 391 210 210 GLU H H 8.3919 0.005 . 392 210 210 GLU N N 119 0.02 . 393 211 211 LYS H H 7.5963 0.005 . 394 211 211 LYS N N 118.763 0.02 . 395 212 212 ILE H H 7.52134 0.005 . 396 212 212 ILE N N 119.234 0.02 . 397 213 213 LEU H H 8.0638 0.005 . 398 213 213 LEU N N 117.127 0.02 . 399 214 214 GLY H H 7.55806 0.005 . 400 214 214 GLY N N 112.505 0.02 . stop_ save_