data_19092 ####################### # 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 at 293K ; _BMRB_accession_number 19092 _BMRB_flat_file_name bmr19092.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 absence 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" 192 "15N chemical shifts" 191 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)' 19093 'EADK_R156K_CPMG_MgADP (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 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 19093 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_ #################### # 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' 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 9.5936 0.0000 1 2 2 2 ARG N N 126.9841 0.0000 1 3 3 3 ILE H H 8.3403 0.0000 1 4 3 3 ILE N N 124.9473 0.0000 1 5 4 4 ILE H H 8.5614 0.0000 1 6 4 4 ILE N N 126.0518 0.0000 1 7 5 5 LEU H H 8.2182 0.0000 1 8 5 5 LEU N N 125.2787 0.0000 1 9 6 6 LEU H H 9.3799 0.0000 1 10 6 6 LEU N N 125.7845 0.0000 1 11 7 7 GLY H H 8.5230 0.0000 1 12 7 7 GLY N N 110.1645 0.0000 1 13 8 8 ALA H H 8.7165 0.0000 1 14 8 8 ALA N N 128.0146 0.0000 1 15 10 10 GLY H H 10.1010 0.0000 1 16 10 10 GLY N N 111.6904 0.0000 1 17 12 12 GLY H H 8.3439 0.0000 1 18 12 12 GLY N N 108.3350 0.0000 1 19 13 13 LYS H H 9.7993 0.0000 1 20 13 13 LYS N N 125.1153 0.0000 1 21 14 14 GLY H H 10.5481 0.0000 1 22 14 14 GLY N N 113.0284 0.0000 1 23 15 15 THR H H 8.6285 0.0000 1 24 15 15 THR N N 120.9446 0.0000 1 25 16 16 GLN H H 7.7141 0.0000 1 26 16 16 GLN N N 118.3302 0.0000 1 27 17 17 ALA H H 9.3394 0.0000 1 28 17 17 ALA N N 125.0861 0.0000 1 29 18 18 GLN H H 7.0405 0.0000 1 30 18 18 GLN N N 114.3928 0.0000 1 31 19 19 PHE H H 6.6452 0.0000 1 32 19 19 PHE N N 118.3728 0.0000 1 33 20 20 ILE H H 7.7554 0.0000 1 34 20 20 ILE N N 122.3204 0.0000 1 35 21 21 MET H H 8.5238 0.0000 1 36 21 21 MET N N 120.0866 0.0000 1 37 22 22 GLU H H 7.3417 0.0000 1 38 22 22 GLU N N 118.3995 0.0000 1 39 23 23 LYS H H 7.9596 0.0000 1 40 23 23 LYS N N 119.9670 0.0000 1 41 24 24 TYR H H 7.9862 0.0000 1 42 24 24 TYR N N 113.6746 0.0000 1 43 25 25 GLY H H 7.7202 0.0000 1 44 25 25 GLY N N 111.1082 0.0000 1 45 26 26 ILE H H 6.8704 0.0000 1 46 26 26 ILE N N 112.2129 0.0000 1 47 29 29 ILE H H 9.4079 0.0000 1 48 29 29 ILE N N 130.6464 0.0000 1 49 30 30 SER H H 8.4889 0.0000 1 50 30 30 SER N N 122.5810 0.0000 1 51 31 31 THR H H 8.1346 0.0000 1 52 31 31 THR N N 119.4477 0.0000 1 53 32 32 GLY H H 9.6298 0.0000 1 54 32 32 GLY N N 112.3877 0.0000 1 55 33 33 ASP H H 7.7254 0.0000 1 56 33 33 ASP N N 122.5963 0.0000 1 57 35 35 LEU H H 8.4548 0.0000 1 58 35 35 LEU N N 122.9810 0.0000 1 59 36 36 ARG H H 8.2529 0.0000 1 60 36 36 ARG N N 119.4698 0.0000 1 61 37 37 ALA H H 8.0229 0.0000 1 62 37 37 ALA N N 122.4123 0.0000 1 63 38 38 ALA H H 7.8929 0.0000 1 64 38 38 ALA N N 123.8540 0.0000 1 65 39 39 VAL H H 8.1956 0.0000 1 66 39 39 VAL N N 119.9452 0.0000 1 67 40 40 LYS H H 7.7921 0.0000 1 68 40 40 LYS N N 120.8622 0.0000 1 69 41 41 SER H H 7.8912 0.0000 1 70 41 41 SER N N 113.8413 0.0000 1 71 42 42 GLY H H 7.7108 0.0000 1 72 42 42 GLY N N 110.5862 0.0000 1 73 43 43 SER H H 7.6681 0.0000 1 74 43 43 SER N N 115.6673 0.0000 1 75 44 44 GLU H H 8.9352 0.0000 1 76 44 44 GLU N N 123.0023 0.0000 1 77 46 46 GLY H H 7.9280 0.0000 1 78 46 46 GLY N N 108.3099 0.0000 1 79 47 47 LYS H H 8.2817 0.0000 1 80 47 47 LYS N N 122.2889 0.0000 1 81 48 48 GLN H H 7.5538 0.0000 1 82 48 48 GLN N N 118.5730 0.0000 1 83 50 50 LYS H H 8.0759 0.0000 1 84 50 50 LYS N N 119.5412 0.0000 1 85 51 51 ASP H H 7.8931 0.0000 1 86 51 51 ASP N N 117.4253 0.0000 1 87 52 52 ILE H H 7.2861 0.0000 1 88 52 52 ILE N N 121.6508 0.0000 1 89 53 53 MET H H 8.3205 0.0000 1 90 53 53 MET N N 120.0245 0.0000 1 91 54 54 ASP H H 8.8194 0.0000 1 92 54 54 ASP N N 121.9447 0.0000 1 93 55 55 ALA H H 7.1975 0.0000 1 94 55 55 ALA N N 120.8949 0.0000 1 95 56 56 GLY H H 8.0003 0.0000 1 96 56 56 GLY N N 108.3673 0.0000 1 97 57 57 LYS H H 7.2151 0.0000 1 98 57 57 LYS N N 119.5671 0.0000 1 99 58 58 LEU H H 8.3399 0.0000 1 100 58 58 LEU N N 120.8128 0.0000 1 101 59 59 VAL H H 8.8615 0.0000 1 102 59 59 VAL N N 122.7039 0.0000 1 103 60 60 THR H H 6.9118 0.0000 1 104 60 60 THR N N 118.1845 0.0000 1 105 61 61 ASP H H 8.8796 0.0000 1 106 61 61 ASP N N 126.1467 0.0000 1 107 62 62 GLU H H 9.0622 0.0000 1 108 62 62 GLU N N 117.3041 0.0000 1 109 63 63 LEU H H 7.0790 0.0000 1 110 63 63 LEU N N 119.9604 0.0000 1 111 64 64 VAL H H 7.2875 0.0000 1 112 64 64 VAL N N 117.2467 0.0000 1 113 65 65 ILE H H 8.6276 0.0000 1 114 65 65 ILE N N 119.9834 0.0000 1 115 66 66 ALA H H 7.2011 0.0000 1 116 66 66 ALA N N 121.7661 0.0000 1 117 68 68 VAL H H 8.0160 0.0000 1 118 68 68 VAL N N 121.5854 0.0000 1 119 69 69 LYS H H 8.3417 0.0000 1 120 69 69 LYS N N 118.7565 0.0000 1 121 70 70 GLU H H 7.2996 0.0000 1 122 70 70 GLU N N 117.5909 0.0000 1 123 71 71 ARG H H 7.6631 0.0000 1 124 71 71 ARG N N 121.4507 0.0000 1 125 72 72 ILE H H 8.0942 0.0000 1 126 72 72 ILE N N 112.2096 0.0000 1 127 73 73 ALA H H 6.8736 0.0000 1 128 73 73 ALA N N 122.4508 0.0000 1 129 74 74 GLN H H 7.1796 0.0000 1 130 74 74 GLN N N 117.4679 0.0000 1 131 75 75 GLU H H 8.9007 0.0000 1 132 75 75 GLU N N 122.8352 0.0000 1 133 76 76 ASP H H 8.4232 0.0000 1 134 76 76 ASP N N 118.1866 0.0000 1 135 77 77 CYS H H 7.6350 0.0000 1 136 77 77 CYS N N 118.8035 0.0000 1 137 78 78 ARG H H 7.6627 0.0000 1 138 78 78 ARG HH22 H 60.1410 0.0000 9 139 78 78 ARG N N 123.1504 0.0000 1 140 79 79 ASN H H 8.5696 0.0000 1 141 79 79 ASN N N 115.8860 0.0000 1 142 80 80 GLY H H 7.4520 0.0000 1 143 80 80 GLY N N 108.8527 0.0000 1 144 81 81 PHE H H 7.5177 0.0000 1 145 81 81 PHE N N 109.9039 0.0000 1 146 82 82 LEU H H 8.7171 0.0000 1 147 82 82 LEU N N 122.0072 0.0000 1 148 83 83 LEU H H 9.3153 0.0000 1 149 83 83 LEU N N 127.7508 0.0000 1 150 84 84 ASP H H 8.6107 0.0000 1 151 84 84 ASP N N 124.1855 0.0000 1 152 85 85 GLY H H 8.6044 0.0000 1 153 85 85 GLY N N 112.9772 0.0000 1 154 86 86 PHE H H 7.3775 0.0000 1 155 86 86 PHE N N 119.9557 0.0000 1 156 88 88 ARG H H 8.4688 0.0000 1 157 88 88 ARG N N 116.7043 0.0000 1 158 89 89 THR H H 6.9008 0.0000 1 159 89 89 THR N N 107.1327 0.0000 1 160 90 90 ILE H H 9.3994 0.0000 1 161 90 90 ILE N N 123.4873 0.0000 1 162 92 92 GLN H H 7.2133 0.0000 1 163 92 92 GLN N N 116.9968 0.0000 1 164 93 93 ALA H H 7.4879 0.0000 1 165 93 93 ALA N N 125.3706 0.0000 1 166 94 94 ASP H H 8.8237 0.0000 1 167 94 94 ASP N N 120.9057 0.0000 1 168 95 95 ALA H H 7.9834 0.0000 1 169 95 95 ALA N N 123.4027 0.0000 1 170 96 96 MET H H 7.8241 0.0000 1 171 96 96 MET N N 119.3980 0.0000 1 172 97 97 LYS H H 7.5589 0.0000 1 173 97 97 LYS N N 121.5884 0.0000 1 174 98 98 GLU H H 8.5154 0.0000 1 175 98 98 GLU N N 122.0376 0.0000 1 176 99 99 ALA H H 7.3850 0.0000 1 177 99 99 ALA N N 119.1995 0.0000 1 178 100 100 GLY H H 7.8274 0.0000 1 179 100 100 GLY N N 108.2579 0.0000 1 180 101 101 ILE H H 7.9737 0.0000 1 181 101 101 ILE N N 122.4514 0.0000 1 182 102 102 ASN H H 7.9264 0.0000 1 183 102 102 ASN N N 125.2333 0.0000 1 184 103 103 VAL H H 8.6881 0.0000 1 185 103 103 VAL N N 113.7373 0.0000 1 186 104 104 ASP H H 8.4839 0.0000 1 187 104 104 ASP N N 124.3372 0.0000 1 188 105 105 TYR H H 7.6002 0.0000 1 189 105 105 TYR N N 116.0030 0.0000 1 190 106 106 VAL H H 8.6796 0.0000 1 191 106 106 VAL N N 123.9520 0.0000 1 192 107 107 LEU H H 8.4466 0.0000 1 193 107 107 LEU N N 125.7325 0.0000 1 194 108 108 GLU H H 8.6277 0.0000 1 195 108 108 GLU N N 125.6666 0.0000 1 196 109 109 PHE H H 9.2106 0.0000 1 197 109 109 PHE N N 129.5176 0.0000 1 198 110 110 ASP H H 8.8966 0.0000 1 199 110 110 ASP N N 127.3051 0.0000 1 200 111 111 VAL H H 7.4638 0.0000 1 201 111 111 VAL N N 126.7618 0.0000 1 202 113 113 ASP H H 8.7289 0.0000 1 203 113 113 ASP N N 123.7521 0.0000 1 204 114 114 GLU H H 8.9903 0.0000 1 205 114 114 GLU N N 115.8437 0.0000 1 206 115 115 LEU H H 7.0964 0.0000 1 207 115 115 LEU N N 119.5083 0.0000 1 208 116 116 ILE H H 7.4069 0.0000 1 209 116 116 ILE N N 121.3160 0.0000 1 210 117 117 VAL H H 7.9809 0.0000 1 211 117 117 VAL N N 118.5260 0.0000 1 212 118 118 ASP H H 7.5955 0.0000 1 213 118 118 ASP N N 117.7370 0.0000 1 214 120 120 ILE H H 8.1020 0.0000 1 215 120 120 ILE N N 118.0638 0.0000 1 216 121 121 VAL H H 8.5952 0.0000 1 217 121 121 VAL N N 116.1030 0.0000 1 218 123 123 ARG H H 7.4259 0.0000 1 219 123 123 ARG N N 122.5698 0.0000 1 220 124 124 ARG H H 8.5758 0.0000 1 221 124 124 ARG N N 128.6456 0.0000 1 222 125 125 VAL H H 9.2400 0.0000 1 223 125 125 VAL N N 117.9745 0.0000 1 224 126 126 HIS H H 9.0902 0.0000 1 225 126 126 HIS N N 126.9044 0.0000 1 226 127 127 ALA H H 9.0090 0.0000 1 227 127 127 ALA N N 130.2108 0.0000 1 228 129 129 SER H H 6.7308 0.0000 1 229 129 129 SER N N 108.3673 0.0000 1 230 130 130 GLY H H 8.5134 0.0000 1 231 130 130 GLY N N 113.9225 0.0000 1 232 131 131 ARG H H 8.3807 0.0000 1 233 131 131 ARG N N 122.9198 0.0000 1 234 132 132 VAL H H 7.8792 0.0000 1 235 132 132 VAL N N 120.3331 0.0000 1 236 133 133 TYR H H 9.2154 0.0000 1 237 133 133 TYR N N 125.7130 0.0000 1 238 134 134 HIS H H 8.4258 0.0000 1 239 134 134 HIS N N 122.7272 0.0000 1 240 135 135 VAL H H 7.9837 0.0000 1 241 135 135 VAL N N 121.1084 0.0000 1 242 136 136 LYS H H 9.3927 0.0000 1 243 136 136 LYS N N 120.7320 0.0000 1 244 137 137 PHE H H 8.9652 0.0000 1 245 137 137 PHE N N 118.9083 0.0000 1 246 138 138 ASN H H 8.1135 0.0000 1 247 138 138 ASN N N 114.2086 0.0000 1 248 141 141 LYS H H 10.0692 0.0000 1 249 141 141 LYS N N 124.8241 0.0000 1 250 142 142 VAL H H 8.7576 0.0000 1 251 142 142 VAL N N 121.5266 0.0000 1 252 143 143 GLU H H 8.0972 0.0000 1 253 143 143 GLU N N 126.4273 0.0000 1 254 144 144 GLY H H 8.6589 0.0000 1 255 144 144 GLY N N 112.4130 0.0000 1 256 145 145 LYS H H 7.9175 0.0000 1 257 145 145 LYS N N 120.2219 0.0000 1 258 146 146 ASP H H 8.9900 0.0000 1 259 146 146 ASP N N 120.7363 0.0000 1 260 147 147 ASP H H 7.8589 0.0000 1 261 147 147 ASP N N 127.8594 0.0000 1 262 148 148 VAL H H 6.2590 0.0000 1 263 148 148 VAL N N 116.0036 0.0000 1 264 149 149 THR H H 7.4359 0.0000 1 265 149 149 THR N N 106.3811 0.0000 1 266 150 150 GLY H H 7.7749 0.0000 1 267 150 150 GLY N N 111.9996 0.0000 1 268 151 151 GLU H H 7.5821 0.0000 1 269 151 151 GLU N N 119.5894 0.0000 1 270 152 152 GLU H H 8.6461 0.0000 1 271 152 152 GLU N N 120.6122 0.0000 1 272 153 153 LEU H H 7.8843 0.0000 1 273 153 153 LEU N N 121.9859 0.0000 1 274 154 154 THR H H 9.2701 0.0000 1 275 154 154 THR N N 114.7668 0.0000 1 276 155 155 THR H H 8.2818 0.0000 1 277 155 155 THR N N 115.9474 0.0000 1 278 156 156 LYS H H 9.7844 0.0000 1 279 156 156 LYS N N 128.4673 0.0000 1 280 158 158 ASP H H 8.4146 0.0000 1 281 158 158 ASP N N 115.2008 0.0000 1 282 159 159 ASP H H 7.4342 0.0000 1 283 159 159 ASP N N 122.1632 0.0000 1 284 160 160 GLN H H 7.1988 0.0000 1 285 160 160 GLN N N 118.5323 0.0000 1 286 161 161 GLU H H 9.1840 0.0000 1 287 161 161 GLU N N 125.5812 0.0000 1 288 162 162 GLU H H 9.1721 0.0000 1 289 162 162 GLU N N 117.2932 0.0000 1 290 163 163 THR H H 7.1934 0.0000 1 291 163 163 THR N N 115.7750 0.0000 1 292 164 164 VAL H H 8.2378 0.0000 1 293 164 164 VAL N N 124.1136 0.0000 1 294 165 165 ARG H H 8.3510 0.0000 1 295 165 165 ARG N N 118.4459 0.0000 1 296 166 166 LYS H H 7.4974 0.0000 1 297 166 166 LYS N N 120.6482 0.0000 1 298 168 168 LEU H H 8.5432 0.0000 1 299 168 168 LEU N N 123.1200 0.0000 1 300 169 169 VAL H H 7.7303 0.0000 1 301 169 169 VAL N N 121.4691 0.0000 1 302 170 170 GLU H H 7.6894 0.0000 1 303 170 170 GLU N N 120.0275 0.0000 1 304 171 171 TYR H H 8.3710 0.0000 1 305 171 171 TYR N N 121.2618 0.0000 1 306 172 172 HIS H H 8.5652 0.0000 1 307 172 172 HIS N N 120.5851 0.0000 1 308 173 173 GLN H H 7.9310 0.0000 1 309 173 173 GLN N N 117.4128 0.0000 1 310 174 174 MET H H 8.2948 0.0000 1 311 174 174 MET N N 115.0787 0.0000 1 312 175 175 THR H H 7.8440 0.0000 1 313 175 175 THR N N 116.5032 0.0000 1 314 176 176 ALA H H 7.7745 0.0000 1 315 176 176 ALA N N 127.1148 0.0000 1 316 178 178 LEU H H 8.0504 0.0000 1 317 178 178 LEU N N 118.8477 0.0000 1 318 179 179 ILE H H 8.1185 0.0000 1 319 179 179 ILE N N 123.4150 0.0000 1 320 180 180 GLY H H 7.7120 0.0000 1 321 180 180 GLY N N 109.4317 0.0000 1 322 181 181 TYR H H 7.6025 0.0000 1 323 181 181 TYR N N 123.6534 0.0000 1 324 182 182 TYR H H 8.9798 0.0000 1 325 182 182 TYR N N 118.2443 0.0000 1 326 183 183 SER H H 8.2370 0.0000 1 327 183 183 SER N N 119.6704 0.0000 1 328 184 184 LYS H H 7.4870 0.0000 1 329 184 184 LYS N N 124.1181 0.0000 1 330 185 185 GLU H H 7.6259 0.0000 1 331 185 185 GLU N N 120.8560 0.0000 1 332 186 186 ALA H H 8.2496 0.0000 1 333 186 186 ALA N N 123.3740 0.0000 1 334 187 187 GLU H H 7.9490 0.0000 1 335 187 187 GLU N N 123.2182 0.0000 1 336 188 188 ALA H H 7.4003 0.0000 1 337 188 188 ALA N N 119.4490 0.0000 1 338 189 189 GLY H H 7.8027 0.0000 1 339 189 189 GLY N N 106.1011 0.0000 1 340 190 190 ASN H H 8.1200 0.0000 1 341 190 190 ASN N N 117.7072 0.0000 1 342 191 191 THR H H 7.4570 0.0000 1 343 191 191 THR N N 113.6752 0.0000 1 344 192 192 LYS H H 7.7624 0.0000 1 345 192 192 LYS N N 123.9327 0.0000 1 346 193 193 TYR H H 8.5191 0.0000 1 347 193 193 TYR N N 126.1664 0.0000 1 348 194 194 ALA H H 8.4326 0.0000 1 349 194 194 ALA N N 131.9439 0.0000 1 350 195 195 LYS H H 8.3818 0.0000 1 351 195 195 LYS N N 123.4558 0.0000 1 352 196 196 VAL H H 9.1859 0.0000 1 353 196 196 VAL N N 126.8553 0.0000 1 354 197 197 ASP H H 8.7188 0.0000 1 355 197 197 ASP N N 125.0038 0.0000 1 356 198 198 GLY H H 8.2644 0.0000 1 357 198 198 GLY N N 112.8416 0.0000 1 358 199 199 THR H H 8.7954 0.0000 1 359 199 199 THR N N 112.6434 0.0000 1 360 200 200 LYS H H 6.3295 0.0000 1 361 200 200 LYS N N 123.3976 0.0000 1 362 202 202 VAL H H 8.2546 0.0000 1 363 202 202 VAL N N 123.9045 0.0000 1 364 203 203 ALA H H 8.8056 0.0000 1 365 203 203 ALA N N 119.0596 0.0000 1 366 205 205 VAL H H 7.9199 0.0000 1 367 205 205 VAL N N 122.6033 0.0000 1 368 206 206 ARG H H 7.7893 0.0000 1 369 206 206 ARG N N 119.5414 0.0000 1 370 207 207 ALA H H 7.2210 0.0000 1 371 207 207 ALA N N 121.3676 0.0000 1 372 208 208 ASP H H 8.1069 0.0000 1 373 208 208 ASP N N 122.2351 0.0000 1 374 209 209 LEU H H 8.3478 0.0000 1 375 209 209 LEU N N 121.9724 0.0000 1 376 210 210 GLU H H 8.2267 0.0000 1 377 210 210 GLU N N 120.2319 0.0000 1 378 212 212 ILE H H 7.3079 0.0000 1 379 212 212 ILE N N 120.2544 0.0000 1 380 213 213 LEU H H 7.9292 0.0000 1 381 213 213 LEU N N 118.2411 0.0000 1 382 214 214 GLY H H 7.5918 0.0000 1 383 214 214 GLY N N 112.8400 0.0000 1 stop_ save_