data_27719 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of 15N-labeled oncogenic mutant KRas-G12D(1-169) in physiological pH ; _BMRB_accession_number 27719 _BMRB_flat_file_name bmr27719.str _Entry_type original _Submission_date 2018-12-05 _Accession_date 2018-12-05 _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 Palfy Gyula . . 2 Vida Istvan . . 3 Perczel Andras . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 163 "15N chemical shifts" 163 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-04-07 update BMRB 'update entry citation' 2019-07-29 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27718 KRas-G12V(1-169)-GDP 27720 KRas-wt(1-169)-GDP stop_ _Original_release_date 2018-12-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 15N backbone assignment and comparative analysis of the wild type and G12C, G12D, G12V mutants of K-Ras bound to GDP at physiological pH ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31468366 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Palfy Gyula . . 2 Vida Istvan . . 3 Perczel Andras . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 14 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1 _Page_last 7 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name KRas-G12D(1-169)-GDP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label KRas-G12D(1-169) $KRas-G12D(1-169) Mg $entity_Mg GDP $entity_GDP 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_KRas-G12D(1-169) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KRas-G12D(1-169) _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 171 _Mol_residue_sequence ; GHMTEYKLVVVGADGVGKSA LTIQLIQNHFVDEYDPTIED SYRKQVVIDGETCLLDILDT AGQEEYSAMRDQYMRTGEGF LCVFAINNTKSFEDIHHYRE QIKRVKDSEDVPMVLVGNKC DLPSRTVDTKQAQDLARSYG IPFIETSAKTRQGVDDAFYT LVREIRKHKEK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 HIS 3 1 MET 4 2 THR 5 3 GLU 6 4 TYR 7 5 LYS 8 6 LEU 9 7 VAL 10 8 VAL 11 9 VAL 12 10 GLY 13 11 ALA 14 12 ASP 15 13 GLY 16 14 VAL 17 15 GLY 18 16 LYS 19 17 SER 20 18 ALA 21 19 LEU 22 20 THR 23 21 ILE 24 22 GLN 25 23 LEU 26 24 ILE 27 25 GLN 28 26 ASN 29 27 HIS 30 28 PHE 31 29 VAL 32 30 ASP 33 31 GLU 34 32 TYR 35 33 ASP 36 34 PRO 37 35 THR 38 36 ILE 39 37 GLU 40 38 ASP 41 39 SER 42 40 TYR 43 41 ARG 44 42 LYS 45 43 GLN 46 44 VAL 47 45 VAL 48 46 ILE 49 47 ASP 50 48 GLY 51 49 GLU 52 50 THR 53 51 CYS 54 52 LEU 55 53 LEU 56 54 ASP 57 55 ILE 58 56 LEU 59 57 ASP 60 58 THR 61 59 ALA 62 60 GLY 63 61 GLN 64 62 GLU 65 63 GLU 66 64 TYR 67 65 SER 68 66 ALA 69 67 MET 70 68 ARG 71 69 ASP 72 70 GLN 73 71 TYR 74 72 MET 75 73 ARG 76 74 THR 77 75 GLY 78 76 GLU 79 77 GLY 80 78 PHE 81 79 LEU 82 80 CYS 83 81 VAL 84 82 PHE 85 83 ALA 86 84 ILE 87 85 ASN 88 86 ASN 89 87 THR 90 88 LYS 91 89 SER 92 90 PHE 93 91 GLU 94 92 ASP 95 93 ILE 96 94 HIS 97 95 HIS 98 96 TYR 99 97 ARG 100 98 GLU 101 99 GLN 102 100 ILE 103 101 LYS 104 102 ARG 105 103 VAL 106 104 LYS 107 105 ASP 108 106 SER 109 107 GLU 110 108 ASP 111 109 VAL 112 110 PRO 113 111 MET 114 112 VAL 115 113 LEU 116 114 VAL 117 115 GLY 118 116 ASN 119 117 LYS 120 118 CYS 121 119 ASP 122 120 LEU 123 121 PRO 124 122 SER 125 123 ARG 126 124 THR 127 125 VAL 128 126 ASP 129 127 THR 130 128 LYS 131 129 GLN 132 130 ALA 133 131 GLN 134 132 ASP 135 133 LEU 136 134 ALA 137 135 ARG 138 136 SER 139 137 TYR 140 138 GLY 141 139 ILE 142 140 PRO 143 141 PHE 144 142 ILE 145 143 GLU 146 144 THR 147 145 SER 148 146 ALA 149 147 LYS 150 148 THR 151 149 ARG 152 150 GLN 153 151 GLY 154 152 VAL 155 153 ASP 156 154 ASP 157 155 ALA 158 156 PHE 159 157 TYR 160 158 THR 161 159 LEU 162 160 VAL 163 161 ARG 164 162 GLU 165 163 ILE 166 164 ARG 167 165 LYS 168 166 HIS 169 167 LYS 170 168 GLU 171 169 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_MG _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'MAGNESIUM ION' _BMRB_code MG _PDB_code MG _Molecular_mass 24.305 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons MG MG MG . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_GDP _Saveframe_category ligand _Mol_type "non-polymer (RNA LINKING)" _Name_common GUANOSINE-5'-DIPHOSPHATE _BMRB_code GDP _PDB_code GDP _Molecular_mass 443.201 _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 . ? 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 . ? HOB2 HOB2 H . 0 . ? HOB3 HOB3 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 PB O1B ? ? SING PB O2B ? ? SING PB O3B ? ? SING PB O3A ? ? SING O2B HOB2 ? ? SING O3B HOB3 ? ? 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 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $KRas-G12D(1-169) Human 9606 Eukaryota Metazoa Homo sapiens 'G12D mutant in cancers' 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 $KRas-G12D(1-169) 'recombinant technology' . Escherichia coli . BL21(DE3) 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 $KRas-G12D(1-169) 0.5 mM '[U-100% 15N]' $entity_GDP 5 mM 'natural abundance' MgCl2 15 mM 'natural abundance' EDTA 10 mM 'natural abundance' 'sodium chloride' 137 mM 'natural abundance' 'potassium chloride' 2.7 mM 'natural abundance' Na2HPO4 10 mM 'natural abundance' KH2PO4 2 mM 'natural abundance' D2O 10 % '[U-100% 2H]' 'sodium azide' 3 mM 'natural abundance' DSS 1 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 700 _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' 0.15 . M pH 7.4 . 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 internal direct . . . 1 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' '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 KRas-G12D(1-169) _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 4 THR H H 8.579 0.020 1 2 2 4 THR N N 122.798 0.3 1 3 3 5 GLU H H 8.340 0.020 1 4 3 5 GLU N N 126.884 0.3 1 5 4 6 TYR H H 8.759 0.020 1 6 4 6 TYR N N 121.762 0.3 1 7 5 7 LYS H H 9.171 0.020 1 8 5 7 LYS N N 124.680 0.3 1 9 6 8 LEU H H 9.572 0.020 1 10 6 8 LEU N N 126.925 0.3 1 11 7 9 VAL H H 7.892 0.020 1 12 7 9 VAL N N 120.214 0.3 1 13 8 10 VAL H H 8.990 0.020 1 14 8 10 VAL N N 129.213 0.3 1 15 9 11 VAL H H 9.207 0.020 1 16 9 11 VAL N N 121.030 0.3 1 17 10 12 GLY H H 7.193 0.020 1 18 10 12 GLY N N 107.718 0.3 1 19 11 13 ALA H H 9.193 0.020 1 20 11 13 ALA N N 123.814 0.3 1 21 12 14 ASP H H 8.486 0.020 1 22 12 14 ASP N N 118.999 0.3 1 23 13 15 GLY H H 11.018 0.020 1 24 13 15 GLY N N 113.225 0.3 1 25 14 16 VAL H H 7.833 0.020 1 26 14 16 VAL N N 114.159 0.3 1 27 15 17 GLY H H 8.843 0.020 1 28 15 17 GLY N N 110.388 0.3 1 29 16 18 LYS H H 10.757 0.020 1 30 16 18 LYS N N 126.139 0.3 1 31 17 19 SER H H 9.467 0.020 1 32 17 19 SER N N 120.467 0.3 1 33 18 20 ALA H H 9.504 0.020 1 34 18 20 ALA N N 125.581 0.3 1 35 19 21 LEU H H 9.060 0.020 1 36 19 21 LEU N N 120.476 0.3 1 37 20 22 THR H H 7.728 0.020 1 38 20 22 THR N N 116.984 0.3 1 39 21 23 ILE H H 8.927 0.020 1 40 21 23 ILE N N 120.799 0.3 1 41 22 24 GLN H H 7.906 0.020 1 42 22 24 GLN N N 120.968 0.3 1 43 23 25 LEU H H 7.682 0.020 1 44 23 25 LEU N N 120.779 0.3 1 45 24 26 ILE H H 8.059 0.020 1 46 24 26 ILE N N 114.217 0.3 1 47 25 27 GLN H H 9.032 0.020 1 48 25 27 GLN N N 116.245 0.3 1 49 26 28 ASN H H 7.984 0.020 1 50 26 28 ASN N N 116.014 0.3 1 51 27 29 HIS H H 6.804 0.020 1 52 27 29 HIS N N 112.112 0.3 1 53 28 30 PHE H H 8.444 0.020 1 54 28 30 PHE N N 121.982 0.3 1 55 29 31 VAL H H 7.793 0.020 1 56 29 31 VAL N N 126.468 0.3 1 57 30 32 ASP H H 7.752 0.020 1 58 30 32 ASP N N 122.246 0.3 1 59 31 33 GLU H H 7.683 0.020 1 60 31 33 GLU N N 119.526 0.3 1 61 32 34 TYR H H 8.821 0.020 1 62 32 34 TYR N N 125.660 0.3 1 63 33 35 ASP H H 7.924 0.020 1 64 33 35 ASP N N 128.706 0.3 1 65 35 37 THR H H 8.934 0.020 1 66 35 37 THR N N 110.213 0.3 1 67 36 38 ILE H H 6.895 0.020 1 68 36 38 ILE N N 120.904 0.3 1 69 37 39 GLU H H 8.433 0.020 1 70 37 39 GLU N N 132.074 0.3 1 71 38 40 ASP H H 8.171 0.020 1 72 38 40 ASP N N 124.442 0.3 1 73 39 41 SER H H 8.400 0.020 1 74 39 41 SER N N 114.103 0.3 1 75 40 42 TYR H H 9.104 0.020 1 76 40 42 TYR N N 121.216 0.3 1 77 41 43 ARG H H 8.406 0.020 1 78 41 43 ARG N N 120.260 0.3 1 79 42 44 LYS H H 8.634 0.020 1 80 42 44 LYS N N 121.979 0.3 1 81 43 45 GLN H H 8.848 0.020 1 82 43 45 GLN N N 129.002 0.3 1 83 44 46 VAL H H 9.099 0.020 1 84 44 46 VAL N N 121.809 0.3 1 85 45 47 VAL H H 8.138 0.020 1 86 45 47 VAL N N 122.283 0.3 1 87 46 48 ILE H H 8.309 0.020 1 88 46 48 ILE N N 125.907 0.3 1 89 47 49 ASP H H 9.540 0.020 1 90 47 49 ASP N N 130.408 0.3 1 91 48 50 GLY H H 8.297 0.020 1 92 48 50 GLY N N 103.447 0.3 1 93 49 51 GLU H H 7.696 0.020 1 94 49 51 GLU N N 122.687 0.3 1 95 50 52 THR H H 9.039 0.020 1 96 50 52 THR N N 125.836 0.3 1 97 51 53 CYS H H 9.384 0.020 1 98 51 53 CYS N N 125.001 0.3 1 99 52 54 LEU H H 8.815 0.020 1 100 52 54 LEU N N 122.829 0.3 1 101 53 55 LEU H H 9.089 0.020 1 102 53 55 LEU N N 123.869 0.3 1 103 54 56 ASP H H 8.707 0.020 1 104 54 56 ASP N N 125.685 0.3 1 105 55 57 ILE H H 9.189 0.020 1 106 55 57 ILE N N 124.455 0.3 1 107 56 58 LEU H H 8.686 0.020 1 108 56 58 LEU N N 127.502 0.3 1 109 57 59 ASP H H 8.484 0.020 1 110 57 59 ASP N N 129.119 0.3 1 111 58 60 THR H H 6.850 0.020 1 112 58 60 THR N N 110.286 0.3 1 113 59 61 ALA H H 8.967 0.020 1 114 59 61 ALA N N 122.427 0.3 1 115 60 62 GLY H H 9.089 0.020 1 116 60 62 GLY N N 110.460 0.3 1 117 61 63 GLN H H 8.595 0.020 1 118 61 63 GLN N N 119.154 0.3 1 119 62 64 GLU H H 8.653 0.020 1 120 62 64 GLU N N 120.403 0.3 1 121 63 65 GLU H H 8.347 0.020 1 122 63 65 GLU N N 120.237 0.3 1 123 64 66 TYR H H 8.307 0.020 1 124 64 66 TYR N N 120.833 0.3 1 125 65 67 SER H H 7.890 0.020 1 126 65 67 SER N N 120.243 0.3 1 127 66 68 ALA H H 8.822 0.020 1 128 66 68 ALA N N 128.509 0.3 1 129 67 69 MET H H 8.313 0.020 1 130 67 69 MET N N 117.801 0.3 1 131 68 70 ARG H H 7.928 0.020 1 132 68 70 ARG N N 120.947 0.3 1 133 69 71 ASP H H 8.195 0.020 1 134 69 71 ASP N N 118.437 0.3 1 135 70 72 GLN H H 7.842 0.020 1 136 70 72 GLN N N 117.562 0.3 1 137 71 73 TYR H H 8.267 0.020 1 138 71 73 TYR N N 120.338 0.3 1 139 72 74 MET H H 8.665 0.020 1 140 72 74 MET N N 118.790 0.3 1 141 73 75 ARG H H 7.975 0.020 1 142 73 75 ARG N N 115.454 0.3 1 143 74 76 THR H H 7.945 0.020 1 144 74 76 THR N N 108.003 0.3 1 145 75 77 GLY H H 8.044 0.020 1 146 75 77 GLY N N 111.451 0.3 1 147 76 78 GLU H H 8.932 0.020 1 148 76 78 GLU N N 121.898 0.3 1 149 77 79 GLY H H 7.193 0.020 1 150 77 79 GLY N N 100.907 0.3 1 151 78 80 PHE H H 8.164 0.020 1 152 78 80 PHE N N 121.343 0.3 1 153 79 81 LEU H H 9.238 0.020 1 154 79 81 LEU N N 126.927 0.3 1 155 80 82 CYS H H 8.753 0.020 1 156 80 82 CYS N N 124.716 0.3 1 157 81 83 VAL H H 9.001 0.020 1 158 81 83 VAL N N 126.275 0.3 1 159 82 84 PHE H H 9.289 0.020 1 160 82 84 PHE N N 123.528 0.3 1 161 83 85 ALA H H 8.790 0.020 1 162 83 85 ALA N N 121.505 0.3 1 163 84 86 ILE H H 8.500 0.020 1 164 84 86 ILE N N 113.518 0.3 1 165 85 87 ASN H H 7.912 0.020 1 166 85 87 ASN N N 117.112 0.3 1 167 86 88 ASN H H 7.897 0.020 1 168 86 88 ASN N N 119.401 0.3 1 169 88 90 LYS H H 8.463 0.020 1 170 88 90 LYS N N 124.238 0.3 1 171 89 91 SER H H 8.119 0.020 1 172 89 91 SER N N 114.442 0.3 1 173 90 92 PHE H H 7.429 0.020 1 174 90 92 PHE N N 124.554 0.3 1 175 91 93 GLU H H 8.482 0.020 1 176 91 93 GLU N N 121.938 0.3 1 177 92 94 ASP H H 8.526 0.020 1 178 92 94 ASP N N 117.168 0.3 1 179 93 95 ILE H H 7.615 0.020 1 180 93 95 ILE N N 120.625 0.3 1 181 94 96 HIS H H 7.641 0.020 1 182 94 96 HIS N N 117.090 0.3 1 183 95 97 HIS H H 7.226 0.020 1 184 95 97 HIS N N 117.356 0.3 1 185 96 98 TYR H H 7.684 0.020 1 186 96 98 TYR N N 118.858 0.3 1 187 97 99 ARG H H 8.561 0.020 1 188 97 99 ARG N N 119.033 0.3 1 189 98 100 GLU H H 7.954 0.020 1 190 98 100 GLU N N 117.746 0.3 1 191 99 101 GLN H H 7.846 0.020 1 192 99 101 GLN N N 119.526 0.3 1 193 100 102 ILE H H 7.799 0.020 1 194 100 102 ILE N N 120.069 0.3 1 195 101 103 LYS H H 7.844 0.020 1 196 101 103 LYS N N 117.561 0.3 1 197 102 104 ARG H H 7.778 0.020 1 198 102 104 ARG N N 117.554 0.3 1 199 103 105 VAL H H 8.048 0.020 1 200 103 105 VAL N N 118.312 0.3 1 201 104 106 LYS H H 8.018 0.020 1 202 104 106 LYS N N 116.704 0.3 1 203 105 107 ASP H H 7.998 0.020 1 204 105 107 ASP N N 120.929 0.3 1 205 106 108 SER H H 7.583 0.020 1 206 106 108 SER N N 109.224 0.3 1 207 107 109 GLU H H 8.402 0.020 1 208 107 109 GLU N N 121.042 0.3 1 209 108 110 ASP H H 8.405 0.020 1 210 108 110 ASP N N 121.049 0.3 1 211 109 111 VAL H H 7.590 0.020 1 212 109 111 VAL N N 121.774 0.3 1 213 111 113 MET H H 8.187 0.020 1 214 111 113 MET N N 122.792 0.3 1 215 112 114 VAL H H 8.052 0.020 1 216 112 114 VAL N N 118.090 0.3 1 217 113 115 LEU H H 8.961 0.020 1 218 113 115 LEU N N 128.828 0.3 1 219 114 116 VAL H H 9.254 0.020 1 220 114 116 VAL N N 128.240 0.3 1 221 115 117 GLY H H 8.216 0.020 1 222 115 117 GLY N N 113.418 0.3 1 223 116 118 ASN H H 8.844 0.020 1 224 116 118 ASN N N 121.513 0.3 1 225 117 119 LYS H H 7.330 0.020 1 226 117 119 LYS N N 112.043 0.3 1 227 118 120 CYS H H 8.710 0.020 1 228 118 120 CYS N N 114.176 0.3 1 229 119 121 ASP H H 8.614 0.020 1 230 119 121 ASP N N 116.973 0.3 1 231 120 122 LEU H H 7.827 0.020 1 232 120 122 LEU N N 121.638 0.3 1 233 122 124 SER H H 7.272 0.020 1 234 122 124 SER N N 113.209 0.3 1 235 123 125 ARG H H 7.892 0.020 1 236 123 125 ARG N N 120.178 0.3 1 237 124 126 THR H H 9.058 0.020 1 238 124 126 THR N N 114.199 0.3 1 239 125 127 VAL H H 7.585 0.020 1 240 125 127 VAL N N 124.316 0.3 1 241 126 128 ASP H H 8.611 0.020 1 242 126 128 ASP N N 128.480 0.3 1 243 127 129 THR H H 8.751 0.020 1 244 127 129 THR N N 121.404 0.3 1 245 128 130 LYS H H 8.403 0.020 1 246 128 130 LYS N N 120.269 0.3 1 247 129 131 GLN H H 7.355 0.020 1 248 129 131 GLN N N 117.587 0.3 1 249 130 132 ALA H H 7.128 0.020 1 250 130 132 ALA N N 122.502 0.3 1 251 131 133 GLN H H 8.457 0.020 1 252 131 133 GLN N N 117.873 0.3 1 253 132 134 ASP H H 8.545 0.020 1 254 132 134 ASP N N 120.468 0.3 1 255 133 135 LEU H H 7.541 0.020 1 256 133 135 LEU N N 123.642 0.3 1 257 134 136 ALA H H 8.274 0.020 1 258 134 136 ALA N N 121.665 0.3 1 259 135 137 ARG H H 8.499 0.020 1 260 135 137 ARG N N 118.322 0.3 1 261 136 138 SER H H 7.961 0.020 1 262 136 138 SER N N 117.725 0.3 1 263 137 139 TYR H H 7.614 0.020 1 264 137 139 TYR N N 119.861 0.3 1 265 138 140 GLY H H 8.312 0.020 1 266 138 140 GLY N N 110.987 0.3 1 267 139 141 ILE H H 8.056 0.020 1 268 139 141 ILE N N 112.998 0.3 1 269 141 143 PHE H H 8.306 0.020 1 270 141 143 PHE N N 120.238 0.3 1 271 142 144 ILE H H 8.427 0.020 1 272 142 144 ILE N N 130.024 0.3 1 273 143 145 GLU H H 7.800 0.020 1 274 143 145 GLU N N 125.097 0.3 1 275 144 146 THR H H 8.798 0.020 1 276 144 146 THR N N 112.251 0.3 1 277 145 147 SER H H 8.801 0.020 1 278 145 147 SER N N 112.535 0.3 1 279 146 148 ALA H H 9.167 0.020 1 280 146 148 ALA N N 132.549 0.3 1 281 147 149 LYS H H 7.019 0.020 1 282 147 149 LYS N N 116.194 0.3 1 283 148 150 THR H H 7.704 0.020 1 284 148 150 THR N N 106.447 0.3 1 285 149 151 ARG H H 7.820 0.020 1 286 149 151 ARG N N 119.731 0.3 1 287 150 152 GLN H H 7.819 0.020 1 288 150 152 GLN N N 124.317 0.3 1 289 151 153 GLY H H 8.929 0.020 1 290 151 153 GLY N N 115.359 0.3 1 291 152 154 VAL H H 7.039 0.020 1 292 152 154 VAL N N 120.574 0.3 1 293 153 155 ASP H H 7.949 0.020 1 294 153 155 ASP N N 117.165 0.3 1 295 154 156 ASP H H 8.045 0.020 1 296 154 156 ASP N N 116.387 0.3 1 297 155 157 ALA H H 8.629 0.020 1 298 155 157 ALA N N 124.885 0.3 1 299 156 158 PHE H H 7.235 0.020 1 300 156 158 PHE N N 112.976 0.3 1 301 157 159 TYR H H 9.612 0.020 1 302 157 159 TYR N N 119.637 0.3 1 303 158 160 THR H H 8.610 0.020 1 304 158 160 THR N N 116.520 0.3 1 305 159 161 LEU H H 7.292 0.020 1 306 159 161 LEU N N 121.912 0.3 1 307 160 162 VAL H H 7.708 0.020 1 308 160 162 VAL N N 119.423 0.3 1 309 161 163 ARG H H 8.199 0.020 1 310 161 163 ARG N N 119.055 0.3 1 311 162 164 GLU H H 8.328 0.020 1 312 162 164 GLU N N 119.689 0.3 1 313 163 165 ILE H H 8.351 0.020 1 314 163 165 ILE N N 123.002 0.3 1 315 164 166 ARG H H 8.590 0.020 1 316 164 166 ARG N N 119.187 0.3 1 317 165 167 LYS H H 7.778 0.020 1 318 165 167 LYS N N 117.418 0.3 1 319 166 168 HIS H H 7.836 0.020 1 320 166 168 HIS N N 118.766 0.3 1 321 167 169 LYS H H 8.058 0.020 1 322 167 169 LYS N N 118.493 0.3 1 323 168 170 GLU H H 7.796 0.020 1 324 168 170 GLU N N 119.408 0.3 1 325 169 171 LYS H H 7.570 0.020 1 326 169 171 LYS N N 126.545 0.3 1 stop_ save_