data_50180 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Cdc42 bound to GTP (AMPylation at T35) ; _BMRB_accession_number 50180 _BMRB_flat_file_name bmr50180.str _Entry_type original _Submission_date 2020-01-28 _Accession_date 2020-01-28 _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 Kang Hyun-Seo . . 2 Barthelmes Katja . . 3 Sattler Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 171 "15N chemical shifts" 162 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-05-30 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 50179 'Cdc42 bound to GDP' 50180 'Cdc42 bound to GTP' 50181 'Cdc42 bound to GDP (AMPylation at T35)' 50182 'Cdc42 bound to GTP (AMPylation at Y32)' 50183 'Cdc42 bound to GDP (AMPylation at Y32)' stop_ _Original_release_date 2020-01-28 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Conformational Control of Small GTPases by AMPylation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32123090 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Barthelmes Katja . . 2 Ramcke Evelyn . . 3 Kang Hyun-Seo . . 4 Sattler Michael . . 5 Itzen Aymelt . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 117 _Journal_issue 11 _Journal_ISSN 1091-6490 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5772 _Page_last 5781 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name AMP-T35-Cdc42:GTP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Cdc42 $entity_1_Cdc42 GTP $entity_GTP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Cdc42 bound to GTP (AMPylation at T35)' save_ ######################## # Monomeric polymers # ######################## save_entity_1_Cdc42 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1_Cdc42 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 188 _Mol_residue_sequence ; HMQTIKCVVVGDGAVGKTCL LISYTTNKFPSEYVPTVFDN YAVTVMIGGEPYTLGLFDTA GLEDYDRLRPLSYPQTDVFL VCFSVVSPSSFENVKEKWVP EITHHCPKTPFLLVGTQIDL RDDPSTIEKLAKNKQKPITP ETAEKLARDLKAVKYVECSA LTQKGLKNVFDEAILAALEP PEPKKPKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 HIS 2 1 MET 3 2 GLN 4 3 THR 5 4 ILE 6 5 LYS 7 6 CYS 8 7 VAL 9 8 VAL 10 9 VAL 11 10 GLY 12 11 ASP 13 12 GLY 14 13 ALA 15 14 VAL 16 15 GLY 17 16 LYS 18 17 THR 19 18 CYS 20 19 LEU 21 20 LEU 22 21 ILE 23 22 SER 24 23 TYR 25 24 THR 26 25 THR 27 26 ASN 28 27 LYS 29 28 PHE 30 29 PRO 31 30 SER 32 31 GLU 33 32 TYR 34 33 VAL 35 34 PRO 36 35 THR 37 36 VAL 38 37 PHE 39 38 ASP 40 39 ASN 41 40 TYR 42 41 ALA 43 42 VAL 44 43 THR 45 44 VAL 46 45 MET 47 46 ILE 48 47 GLY 49 48 GLY 50 49 GLU 51 50 PRO 52 51 TYR 53 52 THR 54 53 LEU 55 54 GLY 56 55 LEU 57 56 PHE 58 57 ASP 59 58 THR 60 59 ALA 61 60 GLY 62 61 LEU 63 62 GLU 64 63 ASP 65 64 TYR 66 65 ASP 67 66 ARG 68 67 LEU 69 68 ARG 70 69 PRO 71 70 LEU 72 71 SER 73 72 TYR 74 73 PRO 75 74 GLN 76 75 THR 77 76 ASP 78 77 VAL 79 78 PHE 80 79 LEU 81 80 VAL 82 81 CYS 83 82 PHE 84 83 SER 85 84 VAL 86 85 VAL 87 86 SER 88 87 PRO 89 88 SER 90 89 SER 91 90 PHE 92 91 GLU 93 92 ASN 94 93 VAL 95 94 LYS 96 95 GLU 97 96 LYS 98 97 TRP 99 98 VAL 100 99 PRO 101 100 GLU 102 101 ILE 103 102 THR 104 103 HIS 105 104 HIS 106 105 CYS 107 106 PRO 108 107 LYS 109 108 THR 110 109 PRO 111 110 PHE 112 111 LEU 113 112 LEU 114 113 VAL 115 114 GLY 116 115 THR 117 116 GLN 118 117 ILE 119 118 ASP 120 119 LEU 121 120 ARG 122 121 ASP 123 122 ASP 124 123 PRO 125 124 SER 126 125 THR 127 126 ILE 128 127 GLU 129 128 LYS 130 129 LEU 131 130 ALA 132 131 LYS 133 132 ASN 134 133 LYS 135 134 GLN 136 135 LYS 137 136 PRO 138 137 ILE 139 138 THR 140 139 PRO 141 140 GLU 142 141 THR 143 142 ALA 144 143 GLU 145 144 LYS 146 145 LEU 147 146 ALA 148 147 ARG 149 148 ASP 150 149 LEU 151 150 LYS 152 151 ALA 153 152 VAL 154 153 LYS 155 154 TYR 156 155 VAL 157 156 GLU 158 157 CYS 159 158 SER 160 159 ALA 161 160 LEU 162 161 THR 163 162 GLN 164 163 LYS 165 164 GLY 166 165 LEU 167 166 LYS 168 167 ASN 169 168 VAL 170 169 PHE 171 170 ASP 172 171 GLU 173 172 ALA 174 173 ILE 175 174 LEU 176 175 ALA 177 176 ALA 178 177 LEU 179 178 GLU 180 179 PRO 181 180 PRO 182 181 GLU 183 182 PRO 184 183 LYS 185 184 LYS 186 185 PRO 187 186 LYS 188 187 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_GTP _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_GTP (GUANOSINE-5'-TRIPHOSPHATE)" _BMRB_code GTP _PDB_code GTP _Molecular_mass 523.180 _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 PG PG P . 0 . ? O1G O1G O . 0 . ? O2G O2G O . 0 . ? O3G O3G O . 0 . ? O3B O3B O . 0 . ? PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? O3A O3A O . 0 . ? PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A 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 . ? O6 O6 O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HOG2 HOG2 H . 0 . ? HOG3 HOG3 H . 0 . ? HOB2 HOB2 H . 0 . ? HOA2 HOA2 H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' 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 . ? HN1 HN1 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 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 PG O1G ? ? SING PG O2G ? ? SING PG O3G ? ? SING PG O3B ? ? SING O2G HOG2 ? ? SING O3G HOG3 ? ? SING O3B PB ? ? DOUB PB O1B ? ? SING PB O2B ? ? SING PB O3A ? ? SING O2B HOB2 ? ? SING O3A PA ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O5' ? ? SING O2A HOA2 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5' ? ? SING C5' H5'' ? ? 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 ? ? DOUB C6 O6 ? ? SING C6 N1 ? ? SING N1 C2 ? ? SING N1 HN1 ? ? SING C2 N2 ? ? DOUB C2 N3 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING N3 C4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1_Cdc42 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1_Cdc42 'recombinant technology' . Escherichia coli . plasmid pOPINM 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 $entity_1_Cdc42 0.3 mM '[U-100% 13C; U-100% 15N]' HEPES 20 mM 'natural abundance' DTE 2 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' MgCl2 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1_DSS _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 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_chemical_shifts_1_AMP-T35-Cdc42:GTP _Saveframe_category assigned_chemical_shifts _Details . 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 $chem_shift_reference_1_DSS _Mol_system_component_name Cdc42 _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 3 GLN H H 8.408 0.000 1 2 2 3 GLN HE21 H 7.562 0.000 1 3 2 3 GLN HE22 H 6.828 0.000 1 4 2 3 GLN N N 122.005 0.000 1 5 2 3 GLN NE2 N 112.029 0.000 1 6 3 4 THR H H 8.334 0.000 1 7 3 4 THR N N 117.882 0.000 1 8 4 5 ILE H H 9.099 0.000 1 9 4 5 ILE N N 127.927 0.000 1 10 5 6 LYS H H 10.696 0.000 1 11 5 6 LYS N N 131.988 0.000 1 12 6 7 CYS H H 9.511 0.000 1 13 6 7 CYS N N 131.971 0.000 1 14 7 8 VAL H H 7.638 0.000 1 15 7 8 VAL N N 129.106 0.000 1 16 8 9 VAL H H 8.389 0.000 1 17 8 9 VAL N N 127.105 0.000 1 18 9 10 VAL H H 8.867 0.000 1 19 9 10 VAL N N 116.900 0.000 1 20 10 11 GLY H H 6.583 0.000 1 21 10 11 GLY N N 107.414 0.000 1 22 11 12 ASP H H 8.350 0.000 1 23 11 12 ASP N N 118.532 0.000 1 24 12 13 GLY H H 8.637 0.000 1 25 12 13 GLY N N 105.409 0.000 1 26 13 14 ALA H H 9.476 0.000 1 27 13 14 ALA N N 123.193 0.000 1 28 14 15 VAL H H 7.673 0.000 1 29 14 15 VAL N N 110.800 0.000 1 30 15 16 GLY H H 8.531 0.000 1 31 15 16 GLY N N 109.807 0.000 1 32 16 17 LYS H H 9.517 0.000 1 33 16 17 LYS N N 126.203 0.000 1 34 17 18 THR H H 9.212 0.000 1 35 17 18 THR N N 119.130 0.000 1 36 18 19 CYS H H 9.376 0.000 1 37 18 19 CYS N N 119.432 0.000 1 38 19 20 LEU H H 8.174 0.000 1 39 19 20 LEU N N 121.863 0.000 1 40 20 21 LEU H H 7.431 0.000 1 41 20 21 LEU N N 118.627 0.000 1 42 21 22 ILE H H 8.782 0.000 1 43 21 22 ILE N N 121.698 0.000 1 44 22 23 SER H H 8.868 0.000 1 45 22 23 SER N N 119.097 0.000 1 46 23 24 TYR H H 8.005 0.000 1 47 23 24 TYR N N 117.782 0.000 1 48 24 25 THR H H 7.767 0.000 1 49 24 25 THR N N 106.294 0.000 1 50 25 26 THR H H 8.129 0.000 1 51 25 26 THR N N 110.239 0.000 1 52 26 27 ASN H H 7.636 0.000 1 53 26 27 ASN HD21 H 6.820 0.000 1 54 26 27 ASN HD22 H 7.446 0.000 1 55 26 27 ASN N N 116.194 0.000 1 56 26 27 ASN ND2 N 112.634 0.000 1 57 27 28 LYS H H 7.690 0.000 1 58 27 28 LYS N N 118.880 0.000 1 59 28 29 PHE H H 8.547 0.000 1 60 28 29 PHE N N 125.903 0.000 1 61 30 31 SER H H 8.110 0.000 1 62 30 31 SER N N 117.509 0.000 1 63 38 39 ASP H H 7.748 0.000 1 64 38 39 ASP N N 115.013 0.000 1 65 39 40 ASN H H 7.971 0.000 1 66 39 40 ASN HD21 H 6.608 0.000 1 67 39 40 ASN HD22 H 7.251 0.000 1 68 39 40 ASN N N 115.143 0.000 1 69 39 40 ASN ND2 N 112.814 0.000 1 70 40 41 TYR H H 8.841 0.000 1 71 40 41 TYR N N 117.274 0.000 1 72 41 42 ALA H H 7.548 0.000 1 73 41 42 ALA N N 122.263 0.000 1 74 42 43 VAL H H 8.756 0.000 1 75 42 43 VAL N N 118.328 0.000 1 76 43 44 THR H H 8.609 0.000 1 77 43 44 THR N N 121.542 0.000 1 78 44 45 VAL H H 9.437 0.000 1 79 44 45 VAL N N 127.619 0.000 1 80 45 46 MET H H 8.493 0.000 1 81 45 46 MET N N 123.205 0.000 1 82 46 47 ILE H H 9.169 0.000 1 83 46 47 ILE N N 125.955 0.000 1 84 47 48 GLY H H 9.157 0.000 1 85 47 48 GLY N N 121.490 0.000 1 86 48 49 GLY H H 8.620 0.000 1 87 48 49 GLY N N 105.361 0.000 1 88 49 50 GLU H H 7.750 0.000 1 89 49 50 GLU N N 121.196 0.000 1 90 51 52 TYR H H 9.164 0.000 1 91 51 52 TYR N N 121.470 0.000 1 92 52 53 THR H H 8.810 0.000 1 93 52 53 THR N N 118.445 0.000 1 94 53 54 LEU H H 9.510 0.000 1 95 53 54 LEU N N 131.771 0.000 1 96 54 55 GLY H H 9.738 0.000 1 97 54 55 GLY N N 116.172 0.000 1 98 55 56 LEU H H 8.713 0.000 1 99 55 56 LEU N N 125.872 0.000 1 100 56 57 PHE H H 8.992 0.000 1 101 56 57 PHE N N 123.529 0.000 1 102 58 59 THR H H 8.342 0.000 1 103 58 59 THR N N 119.475 0.000 1 104 59 60 ALA H H 8.280 0.000 1 105 59 60 ALA N N 124.914 0.000 1 106 60 61 GLY H H 8.183 0.000 1 107 60 61 GLY N N 123.055 0.000 1 108 61 62 LEU H H 7.880 0.000 1 109 61 62 LEU N N 116.877 0.000 1 110 62 63 GLU H H 9.102 0.000 1 111 62 63 GLU N N 122.592 0.000 1 112 63 64 ASP H H 8.619 0.000 1 113 63 64 ASP N N 118.158 0.000 1 114 70 71 LEU H H 7.498 0.000 1 115 70 71 LEU N N 118.842 0.000 1 116 71 72 SER H H 7.990 0.000 1 117 71 72 SER N N 112.695 0.000 1 118 72 73 TYR H H 7.247 0.000 1 119 72 73 TYR N N 120.260 0.000 1 120 74 75 GLN H H 9.036 0.000 1 121 74 75 GLN HE21 H 7.548 0.000 1 122 74 75 GLN HE22 H 6.820 0.000 1 123 74 75 GLN N N 115.238 0.000 1 124 74 75 GLN NE2 N 112.111 0.000 1 125 75 76 THR H H 7.441 0.000 1 126 75 76 THR N N 117.073 0.000 1 127 76 77 ASP H H 8.891 0.000 1 128 76 77 ASP N N 124.711 0.000 1 129 77 78 VAL H H 7.612 0.000 1 130 77 78 VAL N N 116.660 0.000 1 131 78 79 PHE H H 8.376 0.000 1 132 78 79 PHE N N 122.716 0.000 1 133 79 80 LEU H H 8.991 0.000 1 134 79 80 LEU N N 119.623 0.000 1 135 80 81 VAL H H 8.842 0.000 1 136 80 81 VAL N N 125.190 0.000 1 137 81 82 CYS H H 9.009 0.000 1 138 81 82 CYS N N 124.405 0.000 1 139 82 83 PHE H H 8.931 0.000 1 140 82 83 PHE N N 118.317 0.000 1 141 83 84 SER H H 8.126 0.000 1 142 83 84 SER N N 113.994 0.000 1 143 84 85 VAL H H 8.650 0.000 1 144 84 85 VAL N N 121.140 0.000 1 145 85 86 VAL H H 7.617 0.000 1 146 85 86 VAL N N 108.337 0.000 1 147 86 87 SER H H 7.820 0.000 1 148 86 87 SER N N 113.227 0.000 1 149 89 90 SER H H 8.069 0.000 1 150 89 90 SER N N 121.250 0.000 1 151 90 91 PHE H H 7.479 0.000 1 152 90 91 PHE N N 125.736 0.000 1 153 91 92 GLU H H 8.187 0.000 1 154 91 92 GLU N N 119.970 0.000 1 155 92 93 ASN H H 8.137 0.000 1 156 92 93 ASN HD21 H 6.759 0.000 1 157 92 93 ASN HD22 H 10.273 0.000 1 158 92 93 ASN N N 114.902 0.000 1 159 92 93 ASN ND2 N 116.730 0.000 1 160 93 94 VAL H H 7.886 0.000 1 161 93 94 VAL N N 124.538 0.000 1 162 94 95 LYS H H 6.684 0.000 1 163 94 95 LYS N N 115.807 0.000 1 164 95 96 GLU H H 7.665 0.000 1 165 95 96 GLU N N 113.158 0.000 1 166 96 97 LYS H H 8.105 0.000 1 167 96 97 LYS N N 116.355 0.000 1 168 97 98 TRP H H 7.748 0.000 1 169 97 98 TRP HE1 H 11.703 0.000 1 170 97 98 TRP N N 120.700 0.000 1 171 97 98 TRP NE1 N 133.817 0.000 1 172 98 99 VAL H H 8.616 0.000 1 173 98 99 VAL N N 117.319 0.000 1 174 100 101 GLU H H 7.566 0.000 1 175 100 101 GLU N N 117.662 0.000 1 176 101 102 ILE H H 8.247 0.000 1 177 101 102 ILE N N 113.455 0.000 1 178 102 103 THR H H 7.865 0.000 1 179 102 103 THR N N 113.492 0.000 1 180 103 104 HIS H H 7.585 0.000 1 181 103 104 HIS N N 120.462 0.000 1 182 104 105 HIS H H 7.183 0.000 1 183 104 105 HIS N N 113.883 0.000 1 184 105 106 CYS H H 8.509 0.000 1 185 105 106 CYS N N 117.722 0.000 1 186 107 108 LYS H H 8.814 0.000 1 187 107 108 LYS N N 116.728 0.000 1 188 108 109 THR H H 7.629 0.000 1 189 108 109 THR N N 120.971 0.000 1 190 110 111 PHE H H 8.224 0.000 1 191 110 111 PHE N N 112.883 0.000 1 192 111 112 LEU H H 8.688 0.000 1 193 111 112 LEU N N 120.431 0.000 1 194 112 113 LEU H H 8.093 0.000 1 195 112 113 LEU N N 122.587 0.000 1 196 113 114 VAL H H 9.244 0.000 1 197 113 114 VAL N N 126.436 0.000 1 198 114 115 GLY H H 8.792 0.000 1 199 114 115 GLY N N 115.781 0.000 1 200 115 116 THR H H 9.260 0.000 1 201 115 116 THR N N 116.190 0.000 1 202 116 117 GLN H H 9.393 0.000 1 203 116 117 GLN N N 109.218 0.000 1 204 117 118 ILE H H 7.657 0.000 1 205 117 118 ILE N N 106.624 0.000 1 206 118 119 ASP H H 8.744 0.000 1 207 118 119 ASP N N 119.688 0.000 1 208 119 120 LEU H H 7.945 0.000 1 209 119 120 LEU N N 118.428 0.000 1 210 120 121 ARG H H 7.291 0.000 1 211 120 121 ARG N N 117.376 0.000 1 212 121 122 ASP H H 7.112 0.000 1 213 121 122 ASP N N 112.223 0.000 1 214 122 123 ASP H H 7.276 0.000 1 215 122 123 ASP N N 122.761 0.000 1 216 124 125 SER H H 8.337 0.000 1 217 124 125 SER N N 113.079 0.000 1 218 125 126 THR H H 7.948 0.000 1 219 125 126 THR N N 122.420 0.000 1 220 126 127 ILE H H 8.253 0.000 1 221 126 127 ILE N N 122.027 0.000 1 222 127 128 GLU H H 8.274 0.000 1 223 127 128 GLU N N 120.869 0.000 1 224 128 129 LYS H H 7.933 0.000 1 225 128 129 LYS N N 121.258 0.000 1 226 129 130 LEU H H 8.169 0.000 1 227 129 130 LEU N N 119.158 0.000 1 228 130 131 ALA H H 8.516 0.000 1 229 130 131 ALA N N 123.150 0.000 1 230 131 132 LYS H H 8.084 0.000 1 231 131 132 LYS N N 120.963 0.000 1 232 132 133 ASN H H 7.440 0.000 1 233 132 133 ASN HD21 H 6.936 0.000 1 234 132 133 ASN HD22 H 7.440 0.000 1 235 132 133 ASN N N 116.278 0.000 1 236 132 133 ASN ND2 N 112.732 0.000 1 237 133 134 LYS H H 8.133 0.000 1 238 133 134 LYS N N 114.567 0.000 1 239 134 135 GLN H H 8.140 0.000 1 240 134 135 GLN HE21 H 6.841 0.000 1 241 134 135 GLN HE22 H 7.492 0.000 1 242 134 135 GLN N N 116.550 0.000 1 243 134 135 GLN NE2 N 110.704 0.000 1 244 135 136 LYS H H 8.007 0.000 1 245 135 136 LYS N N 119.172 0.000 1 246 137 138 ILE H H 9.160 0.000 1 247 137 138 ILE N N 122.795 0.000 1 248 138 139 THR H H 8.011 0.000 1 249 138 139 THR N N 119.065 0.000 1 250 140 141 GLU H H 8.592 0.000 1 251 140 141 GLU N N 115.300 0.000 1 252 141 142 THR H H 7.601 0.000 1 253 141 142 THR N N 118.824 0.000 1 254 142 143 ALA H H 7.609 0.000 1 255 142 143 ALA N N 126.141 0.000 1 256 143 144 GLU H H 8.815 0.000 1 257 143 144 GLU N N 118.554 0.000 1 258 144 145 LYS H H 7.316 0.000 1 259 144 145 LYS N N 119.418 0.000 1 260 145 146 LEU H H 7.336 0.000 1 261 145 146 LEU N N 120.267 0.000 1 262 146 147 ALA H H 8.513 0.000 1 263 146 147 ALA N N 119.440 0.000 1 264 147 148 ARG H H 7.744 0.000 1 265 147 148 ARG N N 116.681 0.000 1 266 148 149 ASP H H 8.466 0.000 1 267 148 149 ASP N N 122.557 0.000 1 268 149 150 LEU H H 8.383 0.000 1 269 149 150 LEU N N 115.947 0.000 1 270 150 151 LYS H H 7.663 0.000 1 271 150 151 LYS N N 112.386 0.000 1 272 151 152 ALA H H 8.268 0.000 1 273 151 152 ALA N N 120.276 0.000 1 274 152 153 VAL H H 8.740 0.000 1 275 152 153 VAL N N 121.363 0.000 1 276 153 154 LYS H H 6.921 0.000 1 277 153 154 LYS N N 108.891 0.000 1 278 154 155 TYR H H 8.639 0.000 1 279 154 155 TYR N N 120.883 0.000 1 280 155 156 VAL H H 8.306 0.000 1 281 155 156 VAL N N 122.092 0.000 1 282 156 157 GLU H H 8.043 0.000 1 283 156 157 GLU N N 113.690 0.000 1 284 157 158 CYS H H 8.858 0.000 1 285 157 158 CYS N N 112.254 0.000 1 286 158 159 SER H H 8.280 0.000 1 287 158 159 SER N N 110.810 0.000 1 288 159 160 ALA H H 9.349 0.000 1 289 159 160 ALA N N 132.942 0.000 1 290 160 161 LEU H H 7.404 0.000 1 291 160 161 LEU N N 118.999 0.000 1 292 161 162 THR H H 8.117 0.000 1 293 161 162 THR N N 106.783 0.000 1 294 162 163 GLN H H 7.493 0.000 1 295 162 163 GLN HE21 H 6.541 0.000 1 296 162 163 GLN HE22 H 7.260 0.000 1 297 162 163 GLN N N 113.332 0.000 1 298 162 163 GLN NE2 N 111.643 0.000 1 299 163 164 LYS H H 7.875 0.000 1 300 163 164 LYS N N 124.396 0.000 1 301 164 165 GLY H H 9.178 0.000 1 302 164 165 GLY N N 115.129 0.000 1 303 165 166 LEU H H 7.425 0.000 1 304 165 166 LEU N N 121.585 0.000 1 305 166 167 LYS H H 8.591 0.000 1 306 166 167 LYS N N 117.410 0.000 1 307 167 168 ASN H H 8.136 0.000 1 308 167 168 ASN HD21 H 7.338 0.000 1 309 167 168 ASN HD22 H 7.990 0.000 1 310 167 168 ASN N N 115.401 0.000 1 311 167 168 ASN ND2 N 114.330 0.000 1 312 168 169 VAL H H 7.373 0.000 1 313 168 169 VAL N N 117.555 0.000 1 314 169 170 PHE H H 6.410 0.000 1 315 169 170 PHE N N 114.663 0.000 1 316 170 171 ASP H H 8.015 0.000 1 317 170 171 ASP N N 121.437 0.000 1 318 171 172 GLU H H 8.076 0.000 1 319 171 172 GLU N N 116.457 0.000 1 320 172 173 ALA H H 7.982 0.000 1 321 172 173 ALA N N 124.458 0.000 1 322 173 174 ILE H H 7.739 0.000 1 323 173 174 ILE N N 116.722 0.000 1 324 174 175 LEU H H 7.686 0.000 1 325 174 175 LEU N N 117.272 0.000 1 326 175 176 ALA H H 7.930 0.000 1 327 175 176 ALA N N 119.391 0.000 1 328 176 177 ALA H H 7.704 0.000 1 329 176 177 ALA N N 118.207 0.000 1 330 177 178 LEU H H 7.485 0.000 1 331 177 178 LEU N N 116.018 0.000 1 332 178 179 GLU H H 7.550 0.000 1 333 178 179 GLU N N 121.831 0.000 1 stop_ save_