data_27646 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Full assignment of 13C,15N-labeled oncogenic mutant KRas-G12C(1-169) bound to GDP in physiological pH ; _BMRB_accession_number 27646 _BMRB_flat_file_name bmr27646.str _Entry_type original _Submission_date 2018-10-12 _Accession_date 2018-10-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'KRas-G12C_1-169 in GDP-bound form, pH = 7.4' 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 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 340 "13C chemical shifts" 619 "15N chemical shifts" 164 "T1 relaxation values" 138 "T2 relaxation values" 138 "order parameters" 154 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-04-07 update BMRB 'update entry citation' 2020-01-31 update author 'update entry citation, add T1, T2, NOE, and S2 data' 2019-07-29 original author 'original release' stop_ _Original_release_date 2018-10-12 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-G12C(1-169)-GDP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label KRas-G12C(1-169) $K-Ras-G12C(1-169) Mg2+ $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_K-Ras-G12C(1-169) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common K-Ras-G12C(1-169) _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 171 _Mol_residue_sequence ; GHMTEYKLVVVGACGVGKSA 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 CYS 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 "entity_MG (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 "entity_GDP (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 _Variant _Gene_mnemonic _Details $K-Ras-G12C(1-169) Human 9606 Eukaryota Metazoa Homo sapiens KRas4B KRAS 'G12C 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 $K-Ras-G12C(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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $K-Ras-G12C(1-169) 0.45 mM 0.3 0.6 '[U-100% 13C; U-100% 15N]' $entity_GDP 5 mM . . 'natural abundance' $entity_MG 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_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $K-Ras-G12C(1-169) 0.7 mM '[U-100% 15N]' $entity_GDP 5 mM 'natural abundance' $entity_MG 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_BEST-HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D BEST-HNCO' _Sample_label $sample_1 save_ save_3D_BEST-HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D BEST-HNCA' _Sample_label $sample_1 save_ save_3D_BEST-HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D BEST-HNCACB' _Sample_label $sample_1 save_ save_3D_BEST-HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D BEST-HN(CO)CA' _Sample_label $sample_1 save_ save_3D_BEST-HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D BEST-HN(CA)CO' _Sample_label $sample_1 save_ save_3D_CC(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D BEST-HNCO' '3D BEST-HNCA' '3D BEST-HNCACB' '3D BEST-HN(CO)CA' '3D BEST-HN(CA)CO' '3D CC(CO)NH' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name KRas-G12C(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 1 3 MET H H 8.234 0.020 1 2 1 3 MET HA H 5.766 0.020 1 3 1 3 MET C C 174.969 0.3 1 4 1 3 MET CA C 55.128 0.3 1 5 1 3 MET CB C 33.880 0.3 1 6 1 3 MET CG C 31.274 0.3 1 7 1 3 MET N N 122.839 0.3 1 8 2 4 THR H H 8.595 0.020 1 9 2 4 THR HA H 3.939 0.020 1 10 2 4 THR HG1 H 5.184 0.020 1 11 2 4 THR HG2 H 0.715 0.020 1 12 2 4 THR C C 172.184 0.3 1 13 2 4 THR CA C 63.308 0.3 1 14 2 4 THR CB C 69.514 0.3 1 15 2 4 THR CG2 C 21.982 0.3 1 16 2 4 THR N N 122.864 0.3 1 17 3 5 GLU H H 8.342 0.020 1 18 3 5 GLU HA H 5.271 0.020 1 19 3 5 GLU HB2 H 1.996 0.020 2 20 3 5 GLU HB3 H 1.908 0.020 2 21 3 5 GLU C C 175.201 0.3 1 22 3 5 GLU CA C 54.139 0.3 1 23 3 5 GLU CB C 31.693 0.3 1 24 3 5 GLU N N 126.794 0.3 1 25 4 6 TYR H H 8.759 0.020 1 26 4 6 TYR HA H 5.133 0.020 1 27 4 6 TYR C C 174.454 0.3 1 28 4 6 TYR CA C 56.770 0.3 1 29 4 6 TYR CB C 41.578 0.3 1 30 4 6 TYR N N 121.723 0.3 1 31 5 7 LYS H H 9.171 0.020 1 32 5 7 LYS HA H 5.329 0.020 1 33 5 7 LYS C C 175.377 0.3 1 34 5 7 LYS CA C 55.329 0.3 1 35 5 7 LYS CB C 33.057 0.3 1 36 5 7 LYS CG C 25.371 0.3 1 37 5 7 LYS CD C 28.963 0.3 1 38 5 7 LYS CE C 41.912 0.3 1 39 5 7 LYS N N 124.680 0.3 1 40 6 8 LEU H H 9.583 0.020 1 41 6 8 LEU HA H 5.154 0.020 1 42 6 8 LEU C C 175.642 0.3 1 43 6 8 LEU CA C 52.635 0.3 1 44 6 8 LEU CB C 44.252 0.3 1 45 6 8 LEU N N 126.798 0.3 1 46 7 9 VAL H H 7.889 0.020 1 47 7 9 VAL HA H 4.089 0.020 1 48 7 9 VAL C C 174.193 0.3 1 49 7 9 VAL CA C 61.217 0.3 1 50 7 9 VAL CB C 34.064 0.3 1 51 7 9 VAL N N 120.034 0.3 1 52 8 10 VAL H H 9.019 0.020 1 53 8 10 VAL HA H 4.696 0.020 1 54 8 10 VAL C C 175.509 0.3 1 55 8 10 VAL CA C 62.188 0.3 1 56 8 10 VAL CB C 32.410 0.3 1 57 8 10 VAL N N 129.057 0.3 1 58 9 11 VAL H H 9.211 0.020 1 59 9 11 VAL HA H 4.551 0.020 1 60 9 11 VAL C C 172.843 0.3 1 61 9 11 VAL CA C 59.275 0.3 1 62 9 11 VAL CB C 35.312 0.3 1 63 9 11 VAL N N 120.721 0.3 1 64 10 12 GLY H H 7.155 0.020 1 65 10 12 GLY HA2 H 4.639 0.020 1 66 10 12 GLY HA3 H 4.639 0.020 1 67 10 12 GLY C C 172.839 0.3 1 68 10 12 GLY CA C 43.710 0.3 1 69 10 12 GLY N N 107.582 0.3 1 70 11 13 ALA H H 9.225 0.020 1 71 11 13 ALA HA H 4.785 0.020 1 72 11 13 ALA C C 176.724 0.3 1 73 11 13 ALA CA C 52.792 0.3 1 74 11 13 ALA CB C 19.021 0.3 1 75 11 13 ALA N N 123.798 0.3 1 76 12 14 CYS H H 8.657 0.020 1 77 12 14 CYS HA H 4.433 0.020 1 78 12 14 CYS C C 176.932 0.3 1 79 12 14 CYS CA C 61.316 0.3 1 80 12 14 CYS CB C 26.670 0.3 1 81 12 14 CYS N N 120.075 0.3 1 82 13 15 GLY H H 11.107 0.020 1 83 13 15 GLY HA2 H 4.009 0.020 1 84 13 15 GLY HA3 H 4.009 0.020 1 85 13 15 GLY C C 175.304 0.3 1 86 13 15 GLY CA C 45.714 0.3 1 87 13 15 GLY N N 119.600 0.3 1 88 14 16 VAL H H 7.783 0.020 1 89 14 16 VAL HA H 4.115 0.020 1 90 14 16 VAL C C 174.469 0.3 1 91 14 16 VAL CA C 62.814 0.3 1 92 14 16 VAL CB C 32.138 0.3 1 93 14 16 VAL CG1 C 22.317 0.3 1 94 14 16 VAL CG2 C 17.797 0.3 1 95 14 16 VAL N N 113.842 0.3 1 96 15 17 GLY H H 8.638 0.020 1 97 15 17 GLY HA2 H 4.243 0.020 1 98 15 17 GLY HA3 H 4.243 0.020 1 99 15 17 GLY C C 173.825 0.3 1 100 15 17 GLY CA C 46.090 0.3 1 101 15 17 GLY N N 109.688 0.3 1 102 16 18 LYS H H 10.708 0.020 1 103 16 18 LYS HA H 4.653 0.020 1 104 16 18 LYS C C 179.793 0.3 1 105 16 18 LYS CA C 61.154 0.3 1 106 16 18 LYS CB C 29.516 0.3 1 107 16 18 LYS CG C 23.474 0.3 1 108 16 18 LYS N N 125.584 0.3 1 109 17 19 SER H H 9.431 0.020 1 110 17 19 SER HA H 4.241 0.020 1 111 17 19 SER C C 175.756 0.3 1 112 17 19 SER CA C 61.221 0.3 1 113 17 19 SER N N 120.630 0.3 1 114 18 20 ALA H H 9.439 0.020 1 115 18 20 ALA HA H 4.624 0.020 1 116 18 20 ALA HB H 1.372 0.020 1 117 18 20 ALA C C 182.067 0.3 1 118 18 20 ALA CA C 54.406 0.3 1 119 18 20 ALA CB C 18.446 0.3 1 120 18 20 ALA N N 125.235 0.3 1 121 19 21 LEU H H 9.062 0.020 1 122 19 21 LEU HA H 3.833 0.020 1 123 19 21 LEU C C 177.662 0.3 1 124 19 21 LEU CA C 58.796 0.3 1 125 19 21 LEU CB C 43.197 0.3 1 126 19 21 LEU CG C 27.221 0.3 1 127 19 21 LEU CD1 C 25.150 0.3 1 128 19 21 LEU CD2 C 25.150 0.3 1 129 19 21 LEU N N 120.428 0.3 1 130 20 22 THR H H 7.777 0.020 1 131 20 22 THR HA H 4.082 0.020 1 132 20 22 THR C C 175.937 0.3 1 133 20 22 THR CA C 68.312 0.3 1 134 20 22 THR CG2 C 22.094 0.3 1 135 20 22 THR N N 116.913 0.3 1 136 21 23 ILE H H 8.904 0.020 1 137 21 23 ILE HA H 3.925 0.020 1 138 21 23 ILE C C 179.119 0.3 1 139 21 23 ILE CA C 64.808 0.3 1 140 21 23 ILE CB C 36.408 0.3 1 141 21 23 ILE CG2 C 17.756 0.3 1 142 21 23 ILE N N 120.759 0.3 1 143 22 24 GLN H H 7.872 0.020 1 144 22 24 GLN HA H 4.283 0.020 1 145 22 24 GLN C C 179.378 0.3 1 146 22 24 GLN CA C 59.091 0.3 1 147 22 24 GLN CB C 29.596 0.3 1 148 22 24 GLN CG C 33.432 0.3 1 149 22 24 GLN N N 120.858 0.3 1 150 23 25 LEU H H 7.669 0.020 1 151 23 25 LEU HA H 3.768 0.020 1 152 23 25 LEU HB2 H 1.516 0.020 1 153 23 25 LEU HB3 H 1.516 0.020 1 154 23 25 LEU HD1 H 0.896 0.020 1 155 23 25 LEU HD2 H 0.622 0.020 1 156 23 25 LEU C C 178.243 0.3 1 157 23 25 LEU CA C 58.087 0.3 1 158 23 25 LEU CB C 40.639 0.3 1 159 23 25 LEU CD1 C 23.080 0.3 1 160 23 25 LEU CD2 C 22.939 0.3 1 161 23 25 LEU N N 120.740 0.3 1 162 24 26 ILE H H 8.062 0.020 1 163 24 26 ILE HA H 3.615 0.020 1 164 24 26 ILE C C 177.634 0.3 1 165 24 26 ILE CA C 62.336 0.3 1 166 24 26 ILE CB C 37.392 0.3 1 167 24 26 ILE CG1 C 26.371 0.3 1 168 24 26 ILE CG2 C 17.614 0.3 1 169 24 26 ILE N N 114.082 0.3 1 170 25 27 GLN H H 9.038 0.020 1 171 25 27 GLN HA H 4.505 0.020 1 172 25 27 GLN HB2 H 2.217 0.020 1 173 25 27 GLN HB3 H 2.217 0.020 1 174 25 27 GLN C C 176.342 0.3 1 175 25 27 GLN CA C 55.291 0.3 1 176 25 27 GLN CB C 30.406 0.3 1 177 25 27 GLN CG C 33.826 0.3 1 178 25 27 GLN N N 116.045 0.3 1 179 26 28 ASN H H 7.995 0.020 1 180 26 28 ASN HA H 4.786 0.020 1 181 26 28 ASN HB2 H 3.101 0.020 2 182 26 28 ASN HB3 H 2.791 0.020 2 183 26 28 ASN C C 174.103 0.3 1 184 26 28 ASN CA C 54.522 0.3 1 185 26 28 ASN CB C 37.153 0.3 1 186 26 28 ASN N N 116.096 0.3 1 187 27 29 HIS H H 6.773 0.020 1 188 27 29 HIS HA H 4.770 0.020 1 189 27 29 HIS C C 172.731 0.3 1 190 27 29 HIS CA C 54.510 0.3 1 191 27 29 HIS CB C 32.480 0.3 1 192 27 29 HIS N N 111.298 0.3 1 193 28 30 PHE H H 8.560 0.020 1 194 28 30 PHE C C 174.640 0.3 1 195 28 30 PHE CA C 55.184 0.3 1 196 28 30 PHE CB C 39.655 0.3 1 197 28 30 PHE N N 122.192 0.3 1 198 29 31 VAL H H 7.781 0.020 1 199 29 31 VAL HA H 3.958 0.020 1 200 29 31 VAL C C 173.371 0.3 1 201 29 31 VAL CA C 60.058 0.3 1 202 29 31 VAL CB C 32.228 0.3 1 203 29 31 VAL N N 126.468 0.3 1 204 30 32 ASP H H 7.812 0.020 1 205 30 32 ASP HA H 3.904 0.020 1 206 30 32 ASP C C 177.676 0.3 1 207 30 32 ASP CA C 54.515 0.3 1 208 30 32 ASP CB C 41.495 0.3 1 209 30 32 ASP N N 122.269 0.3 1 210 31 33 GLU H H 7.678 0.020 1 211 31 33 GLU HA H 4.379 0.020 1 212 31 33 GLU C C 174.279 0.3 1 213 31 33 GLU CA C 55.580 0.3 1 214 31 33 GLU CB C 30.718 0.3 1 215 31 33 GLU CG C 35.981 0.3 1 216 31 33 GLU N N 119.559 0.3 1 217 32 34 TYR H H 8.875 0.020 1 218 32 34 TYR HA H 4.257 0.020 1 219 32 34 TYR C C 175.348 0.3 1 220 32 34 TYR CA C 58.837 0.3 1 221 32 34 TYR CB C 39.824 0.3 1 222 32 34 TYR N N 126.228 0.3 1 223 33 35 ASP H H 7.884 0.020 1 224 33 35 ASP C C 176.505 0.3 1 225 33 35 ASP CA C 52.604 0.3 1 226 33 35 ASP CB C 41.570 0.3 1 227 33 35 ASP N N 128.945 0.3 1 228 34 36 PRO C C 178.760 0.3 1 229 34 36 PRO CA C 63.879 0.3 1 230 34 36 PRO CB C 33.558 0.3 1 231 34 36 PRO CG C 26.875 0.3 1 232 35 37 THR H H 9.073 0.020 1 233 35 37 THR HA H 4.333 0.020 1 234 35 37 THR C C 174.619 0.3 1 235 35 37 THR CA C 62.094 0.3 1 236 35 37 THR CB C 70.150 0.3 1 237 35 37 THR CG2 C 21.899 0.3 1 238 35 37 THR N N 109.447 0.3 1 239 36 38 ILE H H 6.777 0.020 1 240 36 38 ILE HA H 3.973 0.020 1 241 36 38 ILE C C 174.702 0.3 1 242 36 38 ILE CA C 62.204 0.3 1 243 36 38 ILE CB C 37.986 0.3 1 244 36 38 ILE CG1 C 27.877 0.3 1 245 36 38 ILE CG2 C 17.518 0.3 1 246 36 38 ILE CD1 C 12.672 0.3 1 247 36 38 ILE N N 120.819 0.3 1 248 37 39 GLU H H 8.474 0.020 1 249 37 39 GLU HA H 5.020 0.020 1 250 37 39 GLU C C 174.118 0.3 1 251 37 39 GLU CA C 54.421 0.3 1 252 37 39 GLU CB C 32.806 0.3 1 253 37 39 GLU CG C 37.217 0.3 1 254 37 39 GLU N N 132.926 0.3 1 255 38 40 ASP H H 8.194 0.020 1 256 38 40 ASP HA H 4.763 0.020 1 257 38 40 ASP C C 173.224 0.3 1 258 38 40 ASP CA C 52.423 0.3 1 259 38 40 ASP CB C 43.743 0.3 1 260 38 40 ASP N N 124.995 0.3 1 261 39 41 SER H H 8.488 0.020 1 262 39 41 SER C C 173.400 0.3 1 263 39 41 SER CA C 55.611 0.3 1 264 39 41 SER CB C 65.977 0.3 1 265 39 41 SER N N 114.082 0.3 1 266 40 42 TYR H H 9.124 0.020 1 267 40 42 TYR HA H 4.709 0.020 1 268 40 42 TYR C C 174.308 0.3 1 269 40 42 TYR CA C 56.864 0.3 1 270 40 42 TYR CB C 43.281 0.3 1 271 40 42 TYR N N 121.017 0.3 1 272 41 43 ARG H H 8.431 0.020 1 273 41 43 ARG HA H 5.840 0.020 1 274 41 43 ARG C C 176.314 0.3 1 275 41 43 ARG CA C 54.139 0.3 1 276 41 43 ARG CB C 33.892 0.3 1 277 41 43 ARG CG C 27.710 0.3 1 278 41 43 ARG CD C 43.583 0.3 1 279 41 43 ARG N N 120.062 0.3 1 280 42 44 LYS H H 8.638 0.020 1 281 42 44 LYS HA H 4.477 0.020 1 282 42 44 LYS C C 173.683 0.3 1 283 42 44 LYS CA C 55.548 0.3 1 284 42 44 LYS CB C 37.902 0.3 1 285 42 44 LYS CG C 24.953 0.3 1 286 42 44 LYS CD C 30.133 0.3 1 287 42 44 LYS N N 121.809 0.3 1 288 43 45 GLN H H 8.847 0.020 1 289 43 45 GLN HA H 5.312 0.020 1 290 43 45 GLN C C 175.275 0.3 1 291 43 45 GLN CA C 55.392 0.3 1 292 43 45 GLN CB C 29.715 0.3 1 293 43 45 GLN N N 128.939 0.3 1 294 44 46 VAL H H 9.103 0.020 1 295 44 46 VAL HA H 4.712 0.020 1 296 44 46 VAL C C 173.107 0.3 1 297 44 46 VAL CA C 59.457 0.3 1 298 44 46 VAL CB C 36.064 0.3 1 299 44 46 VAL CG1 C 21.695 0.3 1 300 44 46 VAL CG2 C 19.773 0.3 1 301 44 46 VAL N N 121.721 0.3 1 302 45 47 VAL H H 8.136 0.020 1 303 45 47 VAL HA H 4.624 0.020 1 304 45 47 VAL C C 175.626 0.3 1 305 45 47 VAL CA C 61.655 0.3 1 306 45 47 VAL CB C 32.172 0.3 1 307 45 47 VAL CG1 C 20.894 0.3 1 308 45 47 VAL CG2 C 20.894 0.3 1 309 45 47 VAL N N 122.174 0.3 1 310 46 48 ILE H H 8.313 0.020 1 311 46 48 ILE HA H 3.921 0.020 1 312 46 48 ILE C C 176.607 0.3 1 313 46 48 ILE CA C 60.289 0.3 1 314 46 48 ILE CB C 39.787 0.3 1 315 46 48 ILE CG2 C 16.039 0.3 1 316 46 48 ILE N N 125.818 0.3 1 317 47 49 ASP H H 9.533 0.020 1 318 47 49 ASP C C 176.177 0.3 1 319 47 49 ASP CA C 55.329 0.3 1 320 47 49 ASP CB C 39.377 0.3 1 321 47 49 ASP N N 130.299 0.3 1 322 48 50 GLY H H 8.295 0.020 1 323 48 50 GLY HA2 H 3.488 0.020 1 324 48 50 GLY HA3 H 3.488 0.020 1 325 48 50 GLY C C 173.186 0.3 1 326 48 50 GLY CA C 45.276 0.3 1 327 48 50 GLY N N 103.381 0.3 1 328 49 51 GLU H H 7.704 0.020 1 329 49 51 GLU HA H 4.613 0.020 1 330 49 51 GLU HB2 H 1.800 0.020 2 331 49 51 GLU HB3 H 2.034 0.020 2 332 49 51 GLU C C 175.597 0.3 1 333 49 51 GLU CA C 54.640 0.3 1 334 49 51 GLU CB C 31.720 0.3 1 335 49 51 GLU CG C 36.296 0.3 1 336 49 51 GLU N N 122.618 0.3 1 337 50 52 THR H H 9.031 0.020 1 338 50 52 THR HA H 4.099 0.020 1 339 50 52 THR C C 173.522 0.3 1 340 50 52 THR CA C 63.879 0.3 1 341 50 52 THR CB C 68.062 0.3 1 342 50 52 THR CG2 C 21.982 0.3 1 343 50 52 THR N N 125.776 0.3 1 344 51 53 CYS H H 9.388 0.020 1 345 51 53 CYS HA H 5.166 0.020 1 346 51 53 CYS C C 171.393 0.3 1 347 51 53 CYS CA C 56.482 0.3 1 348 51 53 CYS CB C 31.135 0.3 1 349 51 53 CYS N N 124.928 0.3 1 350 52 54 LEU H H 8.817 0.020 1 351 52 54 LEU HA H 4.918 0.020 1 352 52 54 LEU C C 175.084 0.3 1 353 52 54 LEU CA C 53.305 0.3 1 354 52 54 LEU CB C 43.982 0.3 1 355 52 54 LEU CG C 27.675 0.3 1 356 52 54 LEU CD1 C 24.494 0.3 1 357 52 54 LEU CD2 C 24.494 0.3 1 358 52 54 LEU N N 122.802 0.3 1 359 53 55 LEU H H 9.089 0.020 1 360 53 55 LEU HA H 4.947 0.020 1 361 53 55 LEU C C 174.367 0.3 1 362 53 55 LEU CA C 53.596 0.3 1 363 53 55 LEU CB C 41.887 0.3 1 364 53 55 LEU CG C 26.373 0.3 1 365 53 55 LEU CD1 C 24.452 0.3 1 366 53 55 LEU CD2 C 24.452 0.3 1 367 53 55 LEU N N 123.869 0.3 1 368 54 56 ASP H H 8.713 0.020 1 369 54 56 ASP HA H 5.152 0.020 1 370 54 56 ASP C C 174.976 0.3 1 371 54 56 ASP CA C 52.978 0.3 1 372 54 56 ASP CB C 42.165 0.3 1 373 54 56 ASP N N 125.655 0.3 1 374 55 57 ILE H H 9.223 0.020 1 375 55 57 ILE C C 174.996 0.3 1 376 55 57 ILE CA C 60.094 0.3 1 377 55 57 ILE CB C 41.986 0.3 1 378 55 57 ILE CG1 C 28.211 0.3 1 379 55 57 ILE CG2 C 19.105 0.3 1 380 55 57 ILE N N 123.989 0.3 1 381 56 58 LEU H H 8.690 0.020 1 382 56 58 LEU C C 173.707 0.3 1 383 56 58 LEU CA C 54.042 0.3 1 384 56 58 LEU CB C 42.831 0.3 1 385 56 58 LEU CG C 27.005 0.3 1 386 56 58 LEU CD1 C 22.987 0.3 1 387 56 58 LEU CD2 C 22.987 0.3 1 388 56 58 LEU N N 127.338 0.3 1 389 57 59 ASP H H 8.507 0.020 1 390 57 59 ASP C C 175.436 0.3 1 391 57 59 ASP CA C 53.106 0.3 1 392 57 59 ASP CB C 41.319 0.3 1 393 57 59 ASP N N 129.389 0.3 1 394 58 60 THR H H 6.723 0.020 1 395 58 60 THR HA H 4.492 0.020 1 396 58 60 THR C C 173.926 0.3 1 397 58 60 THR CA C 61.644 0.3 1 398 58 60 THR CB C 71.988 0.3 1 399 58 60 THR CG2 C 18.550 0.3 1 400 58 60 THR N N 109.785 0.3 1 401 59 61 ALA H H 9.113 0.020 1 402 59 61 ALA HA H 4.682 0.020 1 403 59 61 ALA C C 177.922 0.3 1 404 59 61 ALA CA C 51.728 0.3 1 405 59 61 ALA CB C 21.110 0.3 1 406 59 61 ALA N N 121.006 0.3 1 407 60 62 GLY H H 8.478 0.020 1 408 60 62 GLY HA2 H 4.027 0.020 1 409 60 62 GLY HA3 H 4.027 0.020 1 410 60 62 GLY C C 175.172 0.3 1 411 60 62 GLY CA C 46.085 0.3 1 412 60 62 GLY N N 108.010 0.3 1 413 61 63 GLN H H 8.634 0.020 1 414 61 63 GLN HA H 4.394 0.020 1 415 61 63 GLN C C 176.376 0.3 1 416 61 63 GLN CA C 56.324 0.3 1 417 61 63 GLN CB C 29.127 0.3 1 418 61 63 GLN CG C 34.059 0.3 1 419 61 63 GLN N N 119.068 0.3 1 420 62 64 GLU H H 8.763 0.020 1 421 62 64 GLU HA H 4.170 0.020 1 422 62 64 GLU C C 176.768 0.3 1 423 62 64 GLU CA C 57.621 0.3 1 424 62 64 GLU CB C 29.529 0.3 1 425 62 64 GLU CG C 36.399 0.3 1 426 62 64 GLU N N 120.668 0.3 1 427 63 65 GLU H H 8.315 0.020 1 428 63 65 GLU HA H 4.184 0.020 1 429 63 65 GLU C C 175.890 0.3 1 430 63 65 GLU CA C 56.520 0.3 1 431 63 65 GLU CB C 30.300 0.3 1 432 63 65 GLU CG C 36.148 0.3 1 433 63 65 GLU N N 120.167 0.3 1 434 64 66 TYR H H 8.317 0.020 1 435 64 66 TYR C C 175.630 0.3 1 436 64 66 TYR CA C 58.238 0.3 1 437 64 66 TYR CB C 38.297 0.3 1 438 64 66 TYR N N 121.164 0.3 1 439 65 67 SER H H 7.890 0.020 1 440 65 67 SER HA H 4.712 0.020 1 441 65 67 SER C C 174.225 0.3 1 442 65 67 SER CA C 56.623 0.3 1 443 65 67 SER CB C 64.004 0.3 1 444 65 67 SER N N 120.134 0.3 1 445 66 68 ALA H H 8.817 0.020 1 446 66 68 ALA C C 180.206 0.3 1 447 66 68 ALA CA C 54.891 0.3 1 448 66 68 ALA CB C 18.048 0.3 1 449 66 68 ALA N N 129.313 0.3 1 450 67 69 MET H H 8.310 0.020 1 451 67 69 MET HA H 4.302 0.020 1 452 67 69 MET C C 177.618 0.3 1 453 67 69 MET CA C 57.901 0.3 1 454 67 69 MET CB C 32.864 0.3 1 455 67 69 MET N N 117.868 0.3 1 456 68 70 ARG H H 7.911 0.020 1 457 68 70 ARG HA H 4.321 0.020 1 458 68 70 ARG HB2 H 1.893 0.020 1 459 68 70 ARG HB3 H 1.893 0.020 1 460 68 70 ARG C C 178.028 0.3 1 461 68 70 ARG CA C 59.087 0.3 1 462 68 70 ARG CB C 29.631 0.3 1 463 68 70 ARG N N 120.941 0.3 1 464 69 71 ASP H H 8.152 0.020 1 465 69 71 ASP HA H 4.262 0.020 1 466 69 71 ASP HB2 H 2.712 0.020 1 467 69 71 ASP HB3 H 2.712 0.020 1 468 69 71 ASP C C 178.024 0.3 1 469 69 71 ASP CA C 57.600 0.3 1 470 69 71 ASP CB C 40.901 0.3 1 471 69 71 ASP N N 118.608 0.3 1 472 70 72 GLN H H 7.863 0.020 1 473 70 72 GLN HA H 3.999 0.020 1 474 70 72 GLN HB2 H 2.200 0.020 1 475 70 72 GLN HB3 H 2.200 0.020 1 476 70 72 GLN C C 179.446 0.3 1 477 70 72 GLN CA C 59.163 0.3 1 478 70 72 GLN CB C 28.043 0.3 1 479 70 72 GLN N N 117.518 0.3 1 480 71 73 TYR H H 8.272 0.020 1 481 71 73 TYR HA H 4.173 0.020 1 482 71 73 TYR C C 178.565 0.3 1 483 71 73 TYR CA C 61.154 0.3 1 484 71 73 TYR CB C 37.986 0.3 1 485 71 73 TYR N N 119.940 0.3 1 486 72 74 MET H H 8.589 0.020 1 487 72 74 MET HA H 4.492 0.020 1 488 72 74 MET C C 177.062 0.3 1 489 72 74 MET CA C 58.273 0.3 1 490 72 74 MET CB C 30.587 0.3 1 491 72 74 MET N N 119.048 0.3 1 492 73 75 ARG H H 7.975 0.020 1 493 73 75 ARG HA H 3.997 0.020 1 494 73 75 ARG HB2 H 1.902 0.020 1 495 73 75 ARG HB3 H 1.902 0.020 1 496 73 75 ARG C C 179.096 0.3 1 497 73 75 ARG CA C 59.652 0.3 1 498 73 75 ARG CB C 30.467 0.3 1 499 73 75 ARG N N 115.571 0.3 1 500 74 76 THR H H 7.945 0.020 1 501 74 76 THR HA H 4.365 0.020 1 502 74 76 THR C C 175.600 0.3 1 503 74 76 THR CA C 62.374 0.3 1 504 74 76 THR CB C 69.953 0.3 1 505 74 76 THR CG2 C 21.731 0.3 1 506 74 76 THR N N 107.823 0.3 1 507 75 77 GLY H H 8.025 0.020 1 508 75 77 GLY HA2 H 3.429 0.020 1 509 75 77 GLY HA3 H 3.429 0.020 1 510 75 77 GLY C C 172.806 0.3 1 511 75 77 GLY CA C 46.151 0.3 1 512 75 77 GLY N N 111.427 0.3 1 513 76 78 GLU H H 8.936 0.020 1 514 76 78 GLU HA H 4.481 0.020 1 515 76 78 GLU HB2 H 2.312 0.020 2 516 76 78 GLU HB3 H 2.301 0.020 2 517 76 78 GLU C C 176.527 0.3 1 518 76 78 GLU CA C 56.773 0.3 1 519 76 78 GLU CB C 32.406 0.3 1 520 76 78 GLU N N 121.946 0.3 1 521 77 79 GLY H H 7.193 0.020 1 522 77 79 GLY HA2 H 5.005 0.020 1 523 77 79 GLY HA3 H 5.005 0.020 1 524 77 79 GLY C C 170.661 0.3 1 525 77 79 GLY CA C 45.554 0.3 1 526 77 79 GLY N N 100.907 0.3 1 527 78 80 PHE H H 8.182 0.020 1 528 78 80 PHE HA H 5.400 0.020 1 529 78 80 PHE C C 173.639 0.3 1 530 78 80 PHE CA C 56.750 0.3 1 531 78 80 PHE CB C 42.664 0.3 1 532 78 80 PHE N N 121.300 0.3 1 533 79 81 LEU H H 9.233 0.020 1 534 79 81 LEU HA H 4.682 0.020 1 535 79 81 LEU C C 174.750 0.3 1 536 79 81 LEU CA C 53.795 0.3 1 537 79 81 LEU CB C 43.166 0.3 1 538 79 81 LEU CG C 25.454 0.3 1 539 79 81 LEU N N 126.727 0.3 1 540 80 82 CYS H H 8.755 0.020 1 541 80 82 CYS HA H 4.712 0.020 1 542 80 82 CYS C C 172.792 0.3 1 543 80 82 CYS CA C 57.678 0.3 1 544 80 82 CYS CB C 27.626 0.3 1 545 80 82 CYS N N 124.626 0.3 1 546 81 83 VAL H H 8.992 0.020 1 547 81 83 VAL HA H 4.961 0.020 1 548 81 83 VAL C C 174.999 0.3 1 549 81 83 VAL CA C 61.274 0.3 1 550 81 83 VAL CB C 33.391 0.3 1 551 81 83 VAL N N 126.111 0.3 1 552 82 84 PHE H H 9.316 0.020 1 553 82 84 PHE HA H 5.019 0.020 1 554 82 84 PHE C C 171.247 0.3 1 555 82 84 PHE CA C 55.235 0.3 1 556 82 84 PHE CB C 40.566 0.3 1 557 82 84 PHE N N 123.673 0.3 1 558 83 85 ALA H H 8.804 0.020 1 559 83 85 ALA HA H 5.107 0.020 1 560 83 85 ALA C C 179.296 0.3 1 561 83 85 ALA CA C 49.786 0.3 1 562 83 85 ALA CB C 21.528 0.3 1 563 83 85 ALA N N 121.522 0.3 1 564 84 86 ILE H H 8.507 0.020 1 565 84 86 ILE HA H 4.038 0.020 1 566 84 86 ILE C C 174.122 0.3 1 567 84 86 ILE CA C 63.346 0.3 1 568 84 86 ILE N N 113.597 0.3 1 569 85 87 ASN H H 7.914 0.020 1 570 85 87 ASN HA H 5.034 0.020 1 571 85 87 ASN C C 174.663 0.3 1 572 85 87 ASN CA C 52.072 0.3 1 573 85 87 ASN CB C 37.902 0.3 1 574 85 87 ASN N N 117.024 0.3 1 575 86 88 ASN H H 7.902 0.020 1 576 86 88 ASN HA H 5.049 0.020 1 577 86 88 ASN C C 174.892 0.3 1 578 86 88 ASN CA C 52.200 0.3 1 579 86 88 ASN CB C 39.502 0.3 1 580 86 88 ASN N N 119.308 0.3 1 581 87 89 THR C C 176.139 0.3 1 582 87 89 THR CA C 66.791 0.3 1 583 87 89 THR CB C 68.312 0.3 1 584 87 89 THR CG2 C 22.614 0.3 1 585 88 90 LYS H H 8.468 0.020 1 586 88 90 LYS HA H 4.184 0.020 1 587 88 90 LYS C C 178.131 0.3 1 588 88 90 LYS CA C 59.436 0.3 1 589 88 90 LYS CB C 31.308 0.3 1 590 88 90 LYS CG C 24.702 0.3 1 591 88 90 LYS CD C 28.545 0.3 1 592 88 90 LYS N N 124.149 0.3 1 593 89 91 SER H H 8.154 0.020 1 594 89 91 SER HA H 4.228 0.020 1 595 89 91 SER C C 175.816 0.3 1 596 89 91 SER CA C 61.756 0.3 1 597 89 91 SER CB C 63.534 0.3 1 598 89 91 SER N N 114.399 0.3 1 599 90 92 PHE H H 7.443 0.020 1 600 90 92 PHE HA H 4.067 0.020 1 601 90 92 PHE C C 177.364 0.3 1 602 90 92 PHE CA C 59.826 0.3 1 603 90 92 PHE CB C 40.042 0.3 1 604 90 92 PHE N N 124.691 0.3 1 605 91 93 GLU H H 8.476 0.020 1 606 91 93 GLU HA H 3.789 0.020 1 607 91 93 GLU C C 179.580 0.3 1 608 91 93 GLU CA C 59.115 0.3 1 609 91 93 GLU CB C 29.063 0.3 1 610 91 93 GLU CG C 36.733 0.3 1 611 91 93 GLU N N 121.884 0.3 1 612 92 94 ASP H H 8.498 0.020 1 613 92 94 ASP HA H 4.551 0.020 1 614 92 94 ASP C C 177.662 0.3 1 615 92 94 ASP CA C 56.112 0.3 1 616 92 94 ASP CB C 41.186 0.3 1 617 92 94 ASP N N 116.950 0.3 1 618 93 95 ILE H H 7.625 0.020 1 619 93 95 ILE C C 177.369 0.3 1 620 93 95 ILE CA C 62.563 0.3 1 621 93 95 ILE CB C 34.068 0.3 1 622 93 95 ILE CG1 C 26.670 0.3 1 623 93 95 ILE CG2 C 17.379 0.3 1 624 93 95 ILE N N 120.586 0.3 1 625 94 96 HIS H H 7.728 0.020 1 626 94 96 HIS C C 177.102 0.3 1 627 94 96 HIS CA C 59.981 0.3 1 628 94 96 HIS CB C 30.353 0.3 1 629 94 96 HIS N N 116.876 0.3 1 630 95 97 HIS H H 7.248 0.020 1 631 95 97 HIS HA H 4.199 0.020 1 632 95 97 HIS C C 178.346 0.3 1 633 95 97 HIS CA C 58.638 0.3 1 634 95 97 HIS CB C 29.130 0.3 1 635 95 97 HIS N N 117.222 0.3 1 636 96 98 TYR H H 7.672 0.020 1 637 96 98 TYR HA H 3.994 0.020 1 638 96 98 TYR C C 177.800 0.3 1 639 96 98 TYR CA C 63.049 0.3 1 640 96 98 TYR CB C 37.715 0.3 1 641 96 98 TYR N N 118.721 0.3 1 642 97 99 ARG H H 8.506 0.020 1 643 97 99 ARG HA H 4.170 0.020 1 644 97 99 ARG C C 177.560 0.3 1 645 97 99 ARG CA C 59.995 0.3 1 646 97 99 ARG CB C 28.659 0.3 1 647 97 99 ARG CG C 28.009 0.3 1 648 97 99 ARG CD C 43.160 0.3 1 649 97 99 ARG N N 118.768 0.3 1 650 98 100 GLU H H 7.954 0.020 1 651 98 100 GLU HA H 4.243 0.020 1 652 98 100 GLU C C 178.877 0.3 1 653 98 100 GLU CA C 59.039 0.3 1 654 98 100 GLU CB C 29.052 0.3 1 655 98 100 GLU N N 117.683 0.3 1 656 99 101 GLN H H 7.817 0.020 1 657 99 101 GLN HA H 4.316 0.020 1 658 99 101 GLN C C 177.940 0.3 1 659 99 101 GLN CA C 58.960 0.3 1 660 99 101 GLN CB C 28.354 0.3 1 661 99 101 GLN CG C 33.551 0.3 1 662 99 101 GLN N N 119.362 0.3 1 663 100 102 ILE H H 7.781 0.020 1 664 100 102 ILE C C 177.125 0.3 1 665 100 102 ILE CA C 65.343 0.3 1 666 100 102 ILE CB C 37.811 0.3 1 667 100 102 ILE CG1 C 29.600 0.3 1 668 100 102 ILE CG2 C 17.797 0.3 1 669 100 102 ILE N N 119.959 0.3 1 670 101 103 LYS H H 7.866 0.020 1 671 101 103 LYS HA H 3.994 0.020 1 672 101 103 LYS C C 179.428 0.3 1 673 101 103 LYS CA C 59.640 0.3 1 674 101 103 LYS CB C 32.169 0.3 1 675 101 103 LYS CG C 24.745 0.3 1 676 101 103 LYS CD C 29.851 0.3 1 677 101 103 LYS N N 117.492 0.3 1 678 102 104 ARG H H 7.766 0.020 1 679 102 104 ARG HA H 4.067 0.020 1 680 102 104 ARG C C 179.419 0.3 1 681 102 104 ARG CA C 58.945 0.3 1 682 102 104 ARG CB C 29.920 0.3 1 683 102 104 ARG CG C 27.256 0.3 1 684 102 104 ARG CD C 43.412 0.3 1 685 102 104 ARG N N 117.597 0.3 1 686 103 105 VAL H H 8.021 0.020 1 687 103 105 VAL HA H 3.862 0.020 1 688 103 105 VAL C C 177.728 0.3 1 689 103 105 VAL CA C 65.167 0.3 1 690 103 105 VAL CB C 31.648 0.3 1 691 103 105 VAL CG1 C 21.945 0.3 1 692 103 105 VAL CG2 C 21.945 0.3 1 693 103 105 VAL N N 118.189 0.3 1 694 104 106 LYS H H 8.014 0.020 1 695 104 106 LYS HA H 4.228 0.020 1 696 104 106 LYS C C 176.063 0.3 1 697 104 106 LYS CA C 54.957 0.3 1 698 104 106 LYS CB C 30.996 0.3 1 699 104 106 LYS CG C 24.243 0.3 1 700 104 106 LYS CD C 27.926 0.3 1 701 104 106 LYS N N 116.684 0.3 1 702 105 107 ASP H H 8.004 0.020 1 703 105 107 ASP HA H 4.316 0.020 1 704 105 107 ASP C C 174.692 0.3 1 705 105 107 ASP CA C 54.577 0.3 1 706 105 107 ASP CB C 39.779 0.3 1 707 105 107 ASP N N 120.772 0.3 1 708 106 108 SER H H 7.571 0.020 1 709 106 108 SER HA H 4.507 0.020 1 710 106 108 SER C C 173.303 0.3 1 711 106 108 SER CA C 57.104 0.3 1 712 106 108 SER CB C 64.975 0.3 1 713 106 108 SER N N 109.200 0.3 1 714 107 109 GLU H H 8.416 0.020 1 715 107 109 GLU HA H 4.243 0.020 1 716 107 109 GLU C C 176.153 0.3 1 717 107 109 GLU CA C 56.331 0.3 1 718 107 109 GLU CB C 30.383 0.3 1 719 107 109 GLU CG C 36.331 0.3 1 720 107 109 GLU N N 121.089 0.3 1 721 108 110 ASP H H 8.425 0.020 1 722 108 110 ASP HA H 4.844 0.020 1 723 108 110 ASP C C 174.294 0.3 1 724 108 110 ASP CA C 53.079 0.3 1 725 108 110 ASP CB C 40.863 0.3 1 726 108 110 ASP N N 121.096 0.3 1 727 109 111 VAL H H 7.590 0.020 1 728 109 111 VAL HA H 4.243 0.020 1 729 109 111 VAL C C 173.829 0.3 1 730 109 111 VAL CA C 58.837 0.3 1 731 109 111 VAL CB C 34.885 0.3 1 732 109 111 VAL N N 121.842 0.3 1 733 110 112 PRO C C 175.888 0.3 1 734 110 112 PRO CA C 63.881 0.3 1 735 110 112 PRO CB C 31.955 0.3 1 736 111 113 MET H H 8.203 0.020 1 737 111 113 MET HA H 5.781 0.020 1 738 111 113 MET C C 173.834 0.3 1 739 111 113 MET CA C 54.973 0.3 1 740 111 113 MET CB C 37.838 0.3 1 741 111 113 MET CG C 32.860 0.3 1 742 111 113 MET N N 122.890 0.3 1 743 112 114 VAL H H 8.031 0.020 1 744 112 114 VAL HA H 3.862 0.020 1 745 112 114 VAL C C 173.270 0.3 1 746 112 114 VAL CA C 61.039 0.3 1 747 112 114 VAL CB C 37.146 0.3 1 748 112 114 VAL CG1 C 22.530 0.3 1 749 112 114 VAL CG2 C 21.026 0.3 1 750 112 114 VAL N N 117.987 0.3 1 751 113 115 LEU H H 8.966 0.020 1 752 113 115 LEU HA H 5.181 0.020 1 753 113 115 LEU C C 173.629 0.3 1 754 113 115 LEU CA C 53.815 0.3 1 755 113 115 LEU CB C 43.981 0.3 1 756 113 115 LEU CG C 27.675 0.3 1 757 113 115 LEU CD1 C 25.414 0.3 1 758 113 115 LEU CD2 C 25.414 0.3 1 759 113 115 LEU N N 128.839 0.3 1 760 114 116 VAL H H 9.237 0.020 1 761 114 116 VAL HA H 5.063 0.020 1 762 114 116 VAL C C 173.876 0.3 1 763 114 116 VAL CA C 60.117 0.3 1 764 114 116 VAL CB C 34.985 0.3 1 765 114 116 VAL CG1 C 23.254 0.3 1 766 114 116 VAL CG2 C 23.102 0.3 1 767 114 116 VAL N N 128.167 0.3 1 768 115 117 GLY H H 8.236 0.020 1 769 115 117 GLY C C 171.101 0.3 1 770 115 117 GLY CA C 45.589 0.3 1 771 115 117 GLY N N 113.446 0.3 1 772 116 118 ASN H H 8.831 0.020 1 773 116 118 ASN HA H 5.605 0.020 1 774 116 118 ASN C C 174.643 0.3 1 775 116 118 ASN CA C 51.631 0.3 1 776 116 118 ASN CB C 41.152 0.3 1 777 116 118 ASN N N 121.463 0.3 1 778 117 119 LYS H H 7.336 0.020 1 779 117 119 LYS HA H 4.258 0.020 1 780 117 119 LYS C C 177.337 0.3 1 781 117 119 LYS CA C 57.355 0.3 1 782 117 119 LYS CB C 29.664 0.3 1 783 117 119 LYS CG C 25.833 0.3 1 784 117 119 LYS N N 112.072 0.3 1 785 118 120 CYS H H 8.708 0.020 1 786 118 120 CYS HA H 4.258 0.020 1 787 118 120 CYS C C 173.294 0.3 1 788 118 120 CYS CA C 61.068 0.3 1 789 118 120 CYS CB C 26.457 0.3 1 790 118 120 CYS N N 114.116 0.3 1 791 119 121 ASP H H 8.623 0.020 1 792 119 121 ASP HA H 4.477 0.020 1 793 119 121 ASP C C 175.678 0.3 1 794 119 121 ASP CA C 53.984 0.3 1 795 119 121 ASP CB C 41.346 0.3 1 796 119 121 ASP N N 116.956 0.3 1 797 120 122 LEU H H 7.823 0.020 1 798 120 122 LEU HA H 4.492 0.020 1 799 120 122 LEU C C 176.274 0.3 1 800 120 122 LEU CA C 53.071 0.3 1 801 120 122 LEU CB C 41.651 0.3 1 802 120 122 LEU N N 121.577 0.3 1 803 121 123 PRO C C 177.032 0.3 1 804 121 123 PRO CA C 63.346 0.3 1 805 121 123 PRO CB C 31.564 0.3 1 806 121 123 PRO CG C 26.860 0.3 1 807 121 123 PRO CD C 50.778 0.3 1 808 122 124 SER H H 7.283 0.020 1 809 122 124 SER HA H 4.536 0.020 1 810 122 124 SER C C 172.670 0.3 1 811 122 124 SER CA C 56.425 0.3 1 812 122 124 SER CB C 62.501 0.3 1 813 122 124 SER N N 113.203 0.3 1 814 123 125 ARG H H 7.887 0.020 1 815 123 125 ARG HA H 4.111 0.020 1 816 123 125 ARG C C 175.979 0.3 1 817 123 125 ARG CA C 55.869 0.3 1 818 123 125 ARG CB C 32.497 0.3 1 819 123 125 ARG CG C 26.419 0.3 1 820 123 125 ARG CD C 44.081 0.3 1 821 123 125 ARG N N 120.123 0.3 1 822 124 126 THR H H 9.054 0.020 1 823 124 126 THR HA H 4.521 0.020 1 824 124 126 THR C C 174.410 0.3 1 825 124 126 THR CA C 61.718 0.3 1 826 124 126 THR CB C 69.062 0.3 1 827 124 126 THR CG2 C 22.363 0.3 1 828 124 126 THR N N 114.179 0.3 1 829 125 127 VAL H H 7.583 0.020 1 830 125 127 VAL HA H 3.965 0.020 1 831 125 127 VAL C C 175.202 0.3 1 832 125 127 VAL CA C 61.403 0.3 1 833 125 127 VAL CB C 32.922 0.3 1 834 125 127 VAL CG1 C 19.722 0.3 1 835 125 127 VAL CG2 C 19.722 0.3 1 836 125 127 VAL N N 124.247 0.3 1 837 126 128 ASP H H 8.611 0.020 1 838 126 128 ASP HA H 4.507 0.020 1 839 126 128 ASP C C 176.607 0.3 1 840 126 128 ASP CA C 54.188 0.3 1 841 126 128 ASP CB C 42.013 0.3 1 842 126 128 ASP N N 128.390 0.3 1 843 127 129 THR H H 8.748 0.020 1 844 127 129 THR HA H 5.122 0.020 1 845 127 129 THR C C 175.714 0.3 1 846 127 129 THR CA C 67.324 0.3 1 847 127 129 THR CB C 69.018 0.3 1 848 127 129 THR CG2 C 22.113 0.3 1 849 127 129 THR N N 121.349 0.3 1 850 128 130 LYS H H 8.404 0.020 1 851 128 130 LYS HA H 4.023 0.020 1 852 128 130 LYS C C 178.292 0.3 1 853 128 130 LYS CA C 59.463 0.3 1 854 128 130 LYS CB C 31.964 0.3 1 855 128 130 LYS CG C 24.996 0.3 1 856 128 130 LYS CD C 28.512 0.3 1 857 128 130 LYS CE C 42.323 0.3 1 858 128 130 LYS N N 120.344 0.3 1 859 129 131 GLN H H 7.359 0.020 1 860 129 131 GLN HA H 4.052 0.020 1 861 129 131 GLN C C 179.358 0.3 1 862 129 131 GLN CA C 58.586 0.3 1 863 129 131 GLN CB C 28.699 0.3 1 864 129 131 GLN CG C 34.561 0.3 1 865 129 131 GLN N N 117.531 0.3 1 866 130 132 ALA H H 7.125 0.020 1 867 130 132 ALA HA H 3.906 0.020 1 868 130 132 ALA C C 178.049 0.3 1 869 130 132 ALA CA C 54.875 0.3 1 870 130 132 ALA CB C 18.592 0.3 1 871 130 132 ALA N N 122.434 0.3 1 872 131 133 GLN H H 8.456 0.020 1 873 131 133 GLN HA H 3.730 0.020 1 874 131 133 GLN C C 179.499 0.3 1 875 131 133 GLN CA C 58.960 0.3 1 876 131 133 GLN CB C 28.449 0.3 1 877 131 133 GLN CG C 34.644 0.3 1 878 131 133 GLN N N 117.806 0.3 1 879 132 134 ASP H H 8.545 0.020 1 880 132 134 ASP HA H 4.316 0.020 1 881 132 134 ASP C C 178.957 0.3 1 882 132 134 ASP CA C 57.239 0.3 1 883 132 134 ASP CB C 39.625 0.3 1 884 132 134 ASP N N 120.392 0.3 1 885 133 135 LEU H H 7.541 0.020 1 886 133 135 LEU HA H 3.862 0.020 1 887 133 135 LEU C C 179.006 0.3 1 888 133 135 LEU CA C 57.776 0.3 1 889 133 135 LEU CB C 41.598 0.3 1 890 133 135 LEU CG C 26.139 0.3 1 891 133 135 LEU CD1 C 22.652 0.3 1 892 133 135 LEU CD2 C 22.652 0.3 1 893 133 135 LEU N N 123.556 0.3 1 894 134 136 ALA H H 8.272 0.020 1 895 134 136 ALA C C 179.881 0.3 1 896 134 136 ALA CA C 55.844 0.3 1 897 134 136 ALA CB C 18.186 0.3 1 898 134 136 ALA N N 121.600 0.3 1 899 135 137 ARG H H 8.501 0.020 1 900 135 137 ARG C C 180.005 0.3 1 901 135 137 ARG CA C 59.409 0.3 1 902 135 137 ARG CB C 29.678 0.3 1 903 135 137 ARG N N 118.238 0.3 1 904 136 138 SER H H 7.960 0.020 1 905 136 138 SER C C 176.162 0.3 1 906 136 138 SER CA C 61.522 0.3 1 907 136 138 SER CB C 62.366 0.3 1 908 136 138 SER N N 117.652 0.3 1 909 137 139 TYR H H 7.608 0.020 1 910 137 139 TYR HA H 4.902 0.020 1 911 137 139 TYR C C 176.300 0.3 1 912 137 139 TYR CA C 54.715 0.3 1 913 137 139 TYR CB C 38.820 0.3 1 914 137 139 TYR N N 119.806 0.3 1 915 138 140 GLY H H 8.308 0.020 1 916 138 140 GLY HA2 H 4.082 0.020 1 917 138 140 GLY HA3 H 4.082 0.020 1 918 138 140 GLY C C 175.201 0.3 1 919 138 140 GLY CA C 46.435 0.3 1 920 138 140 GLY N N 110.939 0.3 1 921 139 141 ILE H H 8.055 0.020 1 922 139 141 ILE HA H 5.225 0.020 1 923 139 141 ILE C C 172.952 0.3 1 924 139 141 ILE CA C 58.430 0.3 1 925 139 141 ILE CB C 38.320 0.3 1 926 139 141 ILE N N 112.942 0.3 1 927 140 142 PRO C C 174.633 0.3 1 928 140 142 PRO CA C 62.319 0.3 1 929 140 142 PRO CB C 32.971 0.3 1 930 141 143 PHE H H 8.324 0.020 1 931 141 143 PHE HA H 6.118 0.020 1 932 141 143 PHE C C 173.815 0.3 1 933 141 143 PHE CA C 54.671 0.3 1 934 141 143 PHE CB C 42.044 0.3 1 935 141 143 PHE N N 120.191 0.3 1 936 142 144 ILE H H 8.417 0.020 1 937 142 144 ILE HA H 3.891 0.020 1 938 142 144 ILE C C 172.858 0.3 1 939 142 144 ILE CA C 59.279 0.3 1 940 142 144 ILE CB C 42.181 0.3 1 941 142 144 ILE CG1 C 28.365 0.3 1 942 142 144 ILE CG2 C 17.044 0.3 1 943 142 144 ILE CD1 C 14.198 0.3 1 944 142 144 ILE N N 129.919 0.3 1 945 143 145 GLU H H 7.805 0.020 1 946 143 145 GLU HA H 4.712 0.020 1 947 143 145 GLU C C 176.183 0.3 1 948 143 145 GLU CA C 55.428 0.3 1 949 143 145 GLU CB C 30.631 0.3 1 950 143 145 GLU CG C 39.226 0.3 1 951 143 145 GLU N N 125.115 0.3 1 952 144 146 THR H H 8.788 0.020 1 953 144 146 THR HA H 5.019 0.020 1 954 144 146 THR C C 176.197 0.3 1 955 144 146 THR CA C 59.682 0.3 1 956 144 146 THR CB C 73.743 0.3 1 957 144 146 THR CG2 C 22.150 0.3 1 958 144 146 THR N N 112.031 0.3 1 959 145 147 SER H H 8.809 0.020 1 960 145 147 SER HA H 4.990 0.020 1 961 145 147 SER C C 175.700 0.3 1 962 145 147 SER CA C 57.365 0.3 1 963 145 147 SER CB C 64.349 0.3 1 964 145 147 SER N N 112.519 0.3 1 965 146 148 ALA H H 9.167 0.020 1 966 146 148 ALA HA H 3.865 0.020 1 967 146 148 ALA C C 175.794 0.3 1 968 146 148 ALA CA C 54.624 0.3 1 969 146 148 ALA CB C 18.439 0.3 1 970 146 148 ALA N N 132.437 0.3 1 971 147 149 LYS H H 7.016 0.020 1 972 147 149 LYS C C 177.009 0.3 1 973 147 149 LYS CA C 58.245 0.3 1 974 147 149 LYS CB C 33.809 0.3 1 975 147 149 LYS N N 116.180 0.3 1 976 148 150 THR H H 7.712 0.020 1 977 148 150 THR HA H 4.126 0.020 1 978 148 150 THR C C 175.821 0.3 1 979 148 150 THR CA C 61.311 0.3 1 980 148 150 THR CB C 69.565 0.3 1 981 148 150 THR CG2 C 21.145 0.3 1 982 148 150 THR N N 106.414 0.3 1 983 149 151 ARG H H 7.818 0.020 1 984 149 151 ARG HA H 4.331 0.020 1 985 149 151 ARG C C 175.739 0.3 1 986 149 151 ARG CA C 58.947 0.3 1 987 149 151 ARG CB C 30.291 0.3 1 988 149 151 ARG CG C 32.868 0.3 1 989 149 151 ARG CD C 43.197 0.3 1 990 149 151 ARG N N 119.624 0.3 1 991 150 152 GLN H H 7.819 0.020 1 992 150 152 GLN HA H 4.052 0.020 1 993 150 152 GLN C C 177.061 0.3 1 994 150 152 GLN CA C 57.308 0.3 1 995 150 152 GLN CB C 28.406 0.3 1 996 150 152 GLN N N 124.249 0.3 1 997 151 153 GLY H H 8.932 0.020 1 998 151 153 GLY C C 173.488 0.3 1 999 151 153 GLY CA C 46.873 0.3 1 1000 151 153 GLY N N 115.319 0.3 1 1001 152 154 VAL H H 7.039 0.020 1 1002 152 154 VAL C C 176.637 0.3 1 1003 152 154 VAL CA C 68.263 0.3 1 1004 152 154 VAL CB C 31.553 0.3 1 1005 152 154 VAL CG1 C 24.201 0.3 1 1006 152 154 VAL CG2 C 20.609 0.3 1 1007 152 154 VAL N N 120.574 0.3 1 1008 153 155 ASP H H 7.949 0.020 1 1009 153 155 ASP HA H 3.833 0.020 1 1010 153 155 ASP C C 177.213 0.3 1 1011 153 155 ASP CA C 57.424 0.3 1 1012 153 155 ASP CB C 39.183 0.3 1 1013 153 155 ASP N N 117.092 0.3 1 1014 154 156 ASP H H 8.051 0.020 1 1015 154 156 ASP HA H 4.170 0.020 1 1016 154 156 ASP C C 179.400 0.3 1 1017 154 156 ASP CA C 57.246 0.3 1 1018 154 156 ASP CB C 39.993 0.3 1 1019 154 156 ASP N N 116.305 0.3 1 1020 155 157 ALA H H 8.631 0.020 1 1021 155 157 ALA HA H 3.715 0.020 1 1022 155 157 ALA C C 177.815 0.3 1 1023 155 157 ALA CA C 56.341 0.3 1 1024 155 157 ALA CB C 17.156 0.3 1 1025 155 157 ALA N N 124.840 0.3 1 1026 156 158 PHE H H 7.221 0.020 1 1027 156 158 PHE HA H 3.891 0.020 1 1028 156 158 PHE C C 178.123 0.3 1 1029 156 158 PHE CA C 62.908 0.3 1 1030 156 158 PHE CB C 39.417 0.3 1 1031 156 158 PHE N N 112.910 0.3 1 1032 157 159 TYR H H 9.610 0.020 1 1033 157 159 TYR HA H 4.287 0.020 1 1034 157 159 TYR C C 179.052 0.3 1 1035 157 159 TYR CA C 58.611 0.3 1 1036 157 159 TYR CB C 35.258 0.3 1 1037 157 159 TYR N N 119.582 0.3 1 1038 158 160 THR H H 8.619 0.020 1 1039 158 160 THR HA H 4.477 0.020 1 1040 158 160 THR C C 175.729 0.3 1 1041 158 160 THR CA C 67.552 0.3 1 1042 158 160 THR CB C 67.719 0.3 1 1043 158 160 THR CG2 C 21.194 0.3 1 1044 158 160 THR N N 116.486 0.3 1 1045 159 161 LEU H H 7.287 0.020 1 1046 159 161 LEU HA H 3.877 0.020 1 1047 159 161 LEU C C 177.662 0.3 1 1048 159 161 LEU CA C 58.012 0.3 1 1049 159 161 LEU CB C 40.284 0.3 1 1050 159 161 LEU N N 121.843 0.3 1 1051 160 162 VAL H H 7.673 0.020 1 1052 160 162 VAL HA H 4.389 0.020 1 1053 160 162 VAL C C 177.564 0.3 1 1054 160 162 VAL CA C 67.512 0.3 1 1055 160 162 VAL CB C 30.204 0.3 1 1056 160 162 VAL CG1 C 23.740 0.3 1 1057 160 162 VAL CG2 C 19.806 0.3 1 1058 160 162 VAL N N 119.159 0.3 1 1059 161 163 ARG H H 8.210 0.020 1 1060 161 163 ARG C C 179.683 0.3 1 1061 161 163 ARG CA C 60.872 0.3 1 1062 161 163 ARG CB C 29.377 0.3 1 1063 161 163 ARG CG C 36.495 0.3 1 1064 161 163 ARG CD C 44.083 0.3 1 1065 161 163 ARG N N 119.019 0.3 1 1066 162 164 GLU H H 8.329 0.020 1 1067 162 164 GLU HA H 4.096 0.020 1 1068 162 164 GLU C C 179.613 0.3 1 1069 162 164 GLU CA C 58.954 0.3 1 1070 162 164 GLU CB C 30.195 0.3 1 1071 162 164 GLU CG C 36.983 0.3 1 1072 162 164 GLU N N 119.585 0.3 1 1073 163 165 ILE H H 8.360 0.020 1 1074 163 165 ILE C C 178.630 0.3 1 1075 163 165 ILE CA C 66.204 0.3 1 1076 163 165 ILE CB C 37.735 0.3 1 1077 163 165 ILE CG1 C 28.679 0.3 1 1078 163 165 ILE CG2 C 18.048 0.3 1 1079 163 165 ILE N N 123.067 0.3 1 1080 164 166 ARG H H 8.596 0.020 1 1081 164 166 ARG HA H 4.463 0.020 1 1082 164 166 ARG C C 179.007 0.3 1 1083 164 166 ARG CA C 60.160 0.3 1 1084 164 166 ARG CB C 30.589 0.3 1 1085 164 166 ARG CG C 27.280 0.3 1 1086 164 166 ARG CD C 44.070 0.3 1 1087 164 166 ARG N N 119.335 0.3 1 1088 165 167 LYS H H 7.800 0.020 1 1089 165 167 LYS HA H 4.082 0.020 1 1090 165 167 LYS C C 178.468 0.3 1 1091 165 167 LYS CA C 58.954 0.3 1 1092 165 167 LYS CB C 32.489 0.3 1 1093 165 167 LYS CG C 24.996 0.3 1 1094 165 167 LYS CD C 29.432 0.3 1 1095 165 167 LYS CE C 40.984 0.3 1 1096 165 167 LYS N N 117.206 0.3 1 1097 166 168 HIS H H 7.835 0.020 1 1098 166 168 HIS HA H 4.404 0.020 1 1099 166 168 HIS C C 176.329 0.3 1 1100 166 168 HIS CA C 58.356 0.3 1 1101 166 168 HIS CB C 30.019 0.3 1 1102 166 168 HIS N N 117.923 0.3 1 1103 167 169 LYS H H 8.031 0.020 1 1104 167 169 LYS HA H 4.258 0.020 1 1105 167 169 LYS C C 177.091 0.3 1 1106 167 169 LYS CA C 57.537 0.3 1 1107 167 169 LYS CB C 33.113 0.3 1 1108 167 169 LYS CG C 25.287 0.3 1 1109 167 169 LYS CD C 29.464 0.3 1 1110 167 169 LYS CE C 41.996 0.3 1 1111 167 169 LYS N N 118.903 0.3 1 1112 168 170 GLU H H 7.857 0.020 1 1113 168 170 GLU HA H 4.331 0.020 1 1114 168 170 GLU C C 175.669 0.3 1 1115 168 170 GLU CA C 56.583 0.3 1 1116 168 170 GLU CB C 29.986 0.3 1 1117 168 170 GLU N N 119.674 0.3 1 1118 169 171 LYS H H 7.614 0.020 1 1119 169 171 LYS HA H 4.096 0.020 1 1120 169 171 LYS C C 181.463 0.3 1 1121 169 171 LYS CA C 58.113 0.3 1 1122 169 171 LYS CB C 33.416 0.3 1 1123 169 171 LYS N N 126.528 0.3 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_2 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name KRas-G12C(1-169) _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 4 THR N 0.8955 0.0253 2 5 GLU N 0.9812 0.0295 3 6 TYR N 1.0070 0.0092 4 7 LYS N 1.0690 0.0228 5 8 LEU N 0.9870 0.0318 6 10 VAL N 1.0640 0.0430 7 11 VAL N 1.0050 0.0382 8 12 GLY N 1.0440 0.0694 9 14 CYS N 1.0510 0.0633 10 15 GLY N 1.1350 0.0634 11 16 VAL N 1.0580 0.0547 12 17 GLY N 0.9662 0.0529 13 18 LYS N 1.0590 0.0309 14 19 SER N 0.9850 0.0376 15 20 ALA N 1.0810 0.0404 16 21 LEU N 0.9844 0.0248 17 22 THR N 1.0260 0.0328 18 23 ILE N 1.0020 0.0196 19 24 GLN N 0.9137 0.0239 20 25 LEU N 1.0000 0.0358 21 26 ILE N 1.0120 0.0343 22 27 GLN N 0.9770 0.0185 23 28 ASN N 1.0130 0.0515 24 29 HIS N 0.9306 0.0382 25 31 VAL N 1.0980 0.0684 26 32 ASP N 0.9451 0.1340 27 34 TYR N 0.9842 0.0598 28 35 ASP N 1.1660 0.0583 29 37 THR N 0.9878 0.0801 30 38 ILE N 0.9932 0.0921 31 39 GLU N 0.9952 0.0507 32 40 ASP N 0.9698 0.0186 33 41 SER N 1.0030 0.0315 34 43 ARG N 1.1180 0.0361 35 44 LYS N 1.0290 0.0239 36 45 GLN N 1.0280 0.0153 37 46 VAL N 0.9030 0.0235 38 47 VAL N 1.0160 0.0175 39 48 ILE N 1.1210 0.0505 40 50 GLY N 1.0230 0.0873 41 51 GLU N 1.1270 0.0567 42 52 THR N 1.0380 0.0587 43 53 CYS N 0.9685 0.0334 44 54 LEU N 1.0440 0.0186 45 55 LEU N 1.0370 0.0249 46 56 ASP N 1.0470 0.0219 47 58 LEU N 0.9870 0.0268 48 59 ASP N 1.0180 0.0511 49 60 THR N 1.0500 0.0329 50 62 GLY N 0.8321 0.0509 51 63 GLN N 0.9454 0.0228 52 64 GLU N 0.8803 0.1320 53 66 TYR N 0.9792 0.0158 54 69 MET N 0.9310 0.0711 55 70 ARG N 0.9457 0.0435 56 71 ASP N 0.9028 0.0217 57 73 TYR N 0.9585 0.0341 58 74 MET N 1.0330 0.0706 59 75 ARG N 0.9679 0.0181 60 76 THR N 0.9810 0.0256 61 77 GLY N 0.9601 0.0703 62 78 GLU N 0.9471 0.0321 63 79 GLY N 0.9373 0.0176 64 80 PHE N 1.0660 0.0514 65 81 LEU N 1.0010 0.0220 66 82 CYS N 1.0910 0.0338 67 83 VAL N 0.9960 0.0122 68 84 PHE N 1.0020 0.0524 69 85 ALA N 1.0500 0.0297 70 86 ILE N 1.0170 0.0413 71 87 ASN N 1.0040 0.0268 72 88 ASN N 1.0540 0.0700 73 90 LYS N 0.9383 0.0383 74 91 SER N 1.0900 0.0212 75 92 PHE N 1.0810 0.0252 76 94 ASP N 1.0750 0.0217 77 95 ILE N 0.9495 0.0208 78 96 HIS N 1.0160 0.0529 79 97 HIS N 0.9126 0.1030 80 98 TYR N 0.9647 0.0321 81 99 ARG N 1.0620 0.0200 82 100 GLU N 1.0410 0.0332 83 102 ILE N 1.0430 0.0424 84 105 VAL N 1.1200 0.0491 85 106 LYS N 1.0170 0.0232 86 107 ASP N 0.9907 0.0252 87 108 SER N 0.9930 0.0168 88 111 VAL N 0.9994 0.0401 89 114 VAL N 1.0530 0.0298 90 115 LEU N 0.9473 0.0201 91 116 VAL N 1.0510 0.0598 92 117 GLY N 1.0560 0.0186 93 118 ASN N 1.0070 0.0125 94 119 LYS N 1.0560 0.0783 95 120 CYS N 1.0840 0.0537 96 121 ASP N 0.9231 0.0229 97 122 LEU N 1.0090 0.0173 98 124 SER N 1.1530 0.0255 99 126 THR N 0.9770 0.0695 100 127 VAL N 1.0420 0.0536 101 128 ASP N 0.9953 0.0241 102 129 THR N 1.0660 0.0465 103 130 LYS N 1.0450 0.0317 104 131 GLN N 1.0340 0.0210 105 132 ALA N 1.0170 0.0297 106 133 GLN N 1.0360 0.0174 107 134 ASP N 1.0290 0.0186 108 135 LEU N 0.9799 0.0181 109 136 ALA N 0.9627 0.0211 110 137 ARG N 1.0760 0.0198 111 138 SER N 1.0580 0.0381 112 139 TYR N 1.0940 0.0670 113 140 GLY N 1.0820 0.0249 114 141 ILE N 1.0350 0.0402 115 144 ILE N 1.0120 0.0250 116 145 GLU N 1.0940 0.0627 117 146 THR N 1.0150 0.0411 118 147 SER N 1.0790 0.0226 119 148 ALA N 1.0020 0.0074 120 149 LYS N 1.0660 0.1120 121 150 THR N 1.0580 0.0491 122 152 GLN N 1.1280 0.0251 123 153 GLY N 0.9375 0.0328 124 154 VAL N 0.9568 0.0106 125 155 ASP N 1.0410 0.0557 126 156 ASP N 1.0720 0.0159 127 157 ALA N 0.9332 0.0308 128 158 PHE N 1.0470 0.0050 129 159 TYR N 1.0250 0.0322 130 160 THR N 1.1020 0.0224 131 161 LEU N 0.9327 0.0177 132 163 ARG N 1.0220 0.0288 133 164 GLU N 1.0130 0.0283 134 165 ILE N 1.0180 0.0432 135 166 ARG N 0.9975 0.0075 136 168 HIS N 0.9022 0.0112 137 169 LYS N 0.9148 0.0077 138 171 LYS N 0.8102 0.0072 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Experiment_label $2D_1H-15N_HSQC_8 stop_ loop_ _Sample_label $sample_2 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name KRas-G12C(1-169) _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 4 THR N 0.1083 0.0071 . . 2 5 GLU N 0.0805 0.0030 . . 3 6 TYR N 0.0759 0.0022 . . 4 7 LYS N 0.0828 0.0033 . . 5 8 LEU N 0.0758 0.0048 . . 6 10 VAL N 0.0623 0.0021 . . 7 11 VAL N 0.0686 0.0026 . . 8 12 GLY N 0.0676 0.0049 . . 9 14 CYS N 0.0653 0.0029 . . 10 15 GLY N 0.0493 0.0028 . . 11 16 VAL N 0.0737 0.0036 . . 12 17 GLY N 0.0591 0.0025 . . 13 18 LYS N 0.0700 0.0033 . . 14 19 SER N 0.0660 0.0035 . . 15 20 ALA N 0.0713 0.0043 . . 16 21 LEU N 0.0684 0.0034 . . 17 22 THR N 0.0749 0.0035 . . 18 23 ILE N 0.0706 0.0028 . . 19 24 GLN N 0.0611 0.0027 . . 20 25 LEU N 0.0742 0.0045 . . 21 26 ILE N 0.0787 0.0035 . . 22 27 GLN N 0.0731 0.0029 . . 23 28 ASN N 0.0766 0.0031 . . 24 29 HIS N 0.0684 0.0012 . . 25 31 VAL N 0.0660 0.0077 . . 26 32 ASP N 0.0652 0.0116 . . 27 34 TYR N 0.0708 0.0059 . . 28 35 ASP N 0.0570 0.0033 . . 29 37 THR N 0.0584 0.0043 . . 30 38 ILE N 0.0710 0.0037 . . 31 39 GLU N 0.0417 0.0022 . . 32 40 ASP N 0.0661 0.0037 . . 33 41 SER N 0.0751 0.0070 . . 34 43 ARG N 0.0792 0.0026 . . 35 44 LYS N 0.0816 0.0027 . . 36 45 GLN N 0.0691 0.0014 . . 37 46 VAL N 0.0722 0.0013 . . 38 47 VAL N 0.0832 0.0028 . . 39 48 ILE N 0.0807 0.0030 . . 40 50 GLY N 0.0971 0.0074 . . 41 51 GLU N 0.0775 0.0044 . . 42 52 THR N 0.0872 0.0062 . . 43 53 CYS N 0.0799 0.0044 . . 44 54 LEU N 0.0786 0.0031 . . 45 55 LEU N 0.0853 0.0019 . . 46 56 ASP N 0.0778 0.0011 . . 47 58 LEU N 0.0665 0.0047 . . 48 59 ASP N 0.0537 0.0028 . . 49 60 THR N 0.0536 0.0015 . . 50 62 GLY N 0.0903 0.0072 . . 51 63 GLN N 0.0916 0.0103 . . 52 64 GLU N 0.0742 0.0063 . . 53 66 TYR N 0.0638 0.0117 . . 54 69 MET N 0.0737 0.0049 . . 55 70 ARG N 0.0686 0.0057 . . 56 71 ASP N 0.0691 0.0036 . . 57 73 TYR N 0.0686 0.0042 . . 58 74 MET N 0.0665 0.0032 . . 59 75 ARG N 0.0651 0.0025 . . 60 76 THR N 0.0676 0.0110 . . 61 77 GLY N 0.0605 0.0015 . . 62 78 GLU N 0.0718 0.0046 . . 63 79 GLY N 0.0830 0.0039 . . 64 80 PHE N 0.0650 0.0022 . . 65 81 LEU N 0.0748 0.0018 . . 66 82 CYS N 0.0850 0.0034 . . 67 83 VAL N 0.0815 0.0025 . . 68 84 PHE N 0.0727 0.0011 . . 69 85 ALA N 0.0689 0.0034 . . 70 86 ILE N 0.0726 0.0030 . . 71 87 ASN N 0.0663 0.0024 . . 72 88 ASN N 0.0644 0.0014 . . 73 90 LYS N 0.0705 0.0050 . . 74 91 SER N 0.0748 0.0047 . . 75 92 PHE N 0.0687 0.0026 . . 76 94 ASP N 0.0696 0.0026 . . 77 95 ILE N 0.0635 0.0015 . . 78 96 HIS N 0.0726 0.0122 . . 79 97 HIS N 0.0703 0.0042 . . 80 98 TYR N 0.0626 0.0036 . . 81 99 ARG N 0.0656 0.0031 . . 82 100 GLU N 0.0692 0.0018 . . 83 102 ILE N 0.0665 0.0021 . . 84 105 VAL N 0.0695 0.0026 . . 85 106 LYS N 0.0691 0.0028 . . 86 107 ASP N 0.0727 0.0028 . . 87 108 SER N 0.0686 0.0032 . . 88 111 VAL N 0.1106 0.0048 . . 89 114 VAL N 0.0739 0.0019 . . 90 115 LEU N 0.0675 0.0033 . . 91 116 VAL N 0.0663 0.0018 . . 92 117 GLY N 0.0737 0.0043 . . 93 118 ASN N 0.0727 0.0011 . . 94 119 LYS N 0.0564 0.0069 . . 95 120 CYS N 0.0668 0.0033 . . 96 121 ASP N 0.0692 0.0016 . . 97 122 LEU N 0.0693 0.0041 . . 98 124 SER N 0.0991 0.0043 . . 99 126 THR N 0.0717 0.0054 . . 100 127 VAL N 0.0790 0.0058 . . 101 128 ASP N 0.0720 0.0012 . . 102 129 THR N 0.0736 0.0041 . . 103 130 LYS N 0.0717 0.0026 . . 104 131 GLN N 0.0738 0.0027 . . 105 132 ALA N 0.0712 0.0011 . . 106 133 GLN N 0.0686 0.0017 . . 107 134 ASP N 0.0655 0.0018 . . 108 135 LEU N 0.0722 0.0025 . . 109 136 ALA N 0.0656 0.0014 . . 110 137 ARG N 0.0713 0.0019 . . 111 138 SER N 0.0682 0.0007 . . 112 139 TYR N 0.0763 0.0038 . . 113 140 GLY N 0.0658 0.0013 . . 114 141 ILE N 0.0685 0.0013 . . 115 144 ILE N 0.0716 0.0037 . . 116 145 GLU N 0.0842 0.0038 . . 117 146 THR N 0.0633 0.0058 . . 118 147 SER N 0.0797 0.0036 . . 119 148 ALA N 0.0710 0.0048 . . 120 149 LYS N 0.0724 0.0034 . . 121 150 THR N 0.0767 0.0066 . . 122 152 GLN N 0.0859 0.0036 . . 123 153 GLY N 0.0731 0.0057 . . 124 154 VAL N 0.0668 0.0010 . . 125 155 ASP N 0.0670 0.0026 . . 126 156 ASP N 0.0772 0.0015 . . 127 157 ALA N 0.0699 0.0019 . . 128 158 PHE N 0.0791 0.0022 . . 129 159 TYR N 0.0681 0.0030 . . 130 160 THR N 0.0723 0.0025 . . 131 161 LEU N 0.0682 0.0012 . . 132 163 ARG N 0.0686 0.0012 . . 133 164 GLU N 0.0648 0.0031 . . 134 165 ILE N 0.0753 0.0006 . . 135 166 ARG N 0.0693 0.0036 . . 136 168 HIS N 0.0608 0.0021 . . 137 169 LYS N 0.0783 0.0017 . . 138 171 LYS N 0.2045 0.0034 . . stop_ save_ save_heteronucl_NOEs_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $TOPSPIN stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _Mol_system_component_name KRas-G12C(1-169) _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 0 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 4 THR 0.5184 . 5 GLU 0.6922 . 6 TYR 0.7823 . 7 LYS 0.7645 . 8 LEU 0.7990 . 10 VAL 0.8578 . 11 VAL 0.8090 . 12 GLY 0.7830 . 14 CYS 0.7464 . 15 GLY 0.8188 . 16 VAL 0.9143 . 17 GLY 0.9037 . 18 LYS 0.7609 . 19 SER 0.8532 . 20 ALA 0.8640 . 21 LEU 0.8558 . 22 THR 0.7509 . 23 ILE 0.9033 . 24 GLN 0.8714 . 25 LEU 0.8077 . 26 ILE 0.7799 . 27 GLN 0.8407 . 28 ASN 0.8442 . 29 HIS 0.7979 . 31 VAL 0.8332 . 32 ASP 0.7286 . 34 TYR 0.4221 . 35 ASP 0.8152 . 37 THR 0.7952 . 38 ILE 0.7482 . 39 GLU 0.7575 . 40 ASP 0.8267 . 41 SER 0.7154 . 43 ARG 0.8212 . 44 LYS 0.7415 . 45 GLN 0.8177 . 46 VAL 0.8405 . 47 VAL 0.7583 . 48 ILE 0.7762 . 50 GLY 0.7660 . 51 GLU 0.8450 . 52 THR 0.7759 . 53 CYS 0.8051 . 54 LEU 0.7307 . 55 LEU 0.7900 . 56 ASP 0.8161 . 58 LEU 0.8773 . 59 ASP 0.7746 . 60 THR 0.8875 . 62 GLY 0.5700 . 63 GLN 0.6017 . 64 GLU 0.6180 . 66 TYR 0.5344 . 69 MET 0.7488 . 70 ARG 0.8180 . 71 ASP 0.7668 . 73 TYR 0.8070 . 74 MET 0.7846 . 75 ARG 0.7824 . 76 THR 0.8316 . 77 GLY 0.9042 . 78 GLU 0.7116 . 79 GLY 0.8431 . 80 PHE 0.8927 . 81 LEU 0.8990 . 82 CYS 0.7953 . 83 VAL 0.8017 . 84 PHE 0.8547 . 85 ALA 0.8491 . 86 ILE 0.8537 . 87 ASN 0.8619 . 88 ASN 0.7812 . 90 LYS 0.8419 . 91 SER 0.8446 . 92 PHE 0.8312 . 94 ASP 0.8262 . 95 ILE 0.8329 . 96 HIS 0.8105 . 97 HIS 0.8443 . 98 TYR 0.9117 . 99 ARG 0.8326 . 100 GLU 0.8240 . 102 ILE 0.7820 . 105 VAL 0.8554 . 106 LYS 0.7374 . 107 ASP 0.7550 . 108 SER 0.6814 . 111 VAL 0.4062 . 114 VAL 0.8435 . 115 LEU 0.8292 . 116 VAL 0.7526 . 117 GLY 0.7541 . 118 ASN 0.8205 . 119 LYS 0.7880 . 120 CYS 0.7856 . 121 ASP 0.7790 . 122 LEU 0.8345 . 124 SER 0.6424 . 126 THR 0.8022 . 127 VAL 0.8277 . 128 ASP 0.7201 . 129 THR 0.8477 . 130 LYS 0.7516 . 131 GLN 0.7972 . 132 ALA 0.7967 . 133 GLN 0.8085 . 134 ASP 0.8626 . 135 LEU 0.8176 . 136 ALA 0.9516 . 137 ARG 0.7821 . 138 SER 0.8828 . 139 TYR 0.8319 . 140 GLY 0.8521 . 141 ILE 0.8501 . 144 ILE 0.8521 . 145 GLU 0.8123 . 146 THR 0.8377 . 147 SER 0.7733 . 148 ALA 0.8105 . 149 LYS 0.7992 . 150 THR 0.8243 . 152 GLN 0.7267 . 153 GLY 0.7625 . 154 VAL 0.8092 . 155 ASP 0.7996 . 156 ASP 0.8584 . 157 ALA 0.8272 . 158 PHE 0.7999 . 159 TYR 0.8820 . 160 THR 0.8315 . 161 LEU 0.7971 . 163 ARG 0.8996 . 164 GLU 0.7323 . 165 ILE 0.7836 . 166 ARG 0.8120 . 168 HIS 0.7546 . 169 LYS 0.7012 . 171 LYS 0.0808 . stop_ save_ save_order_parameter_list_1 _Saveframe_category S2_parameters _Details . loop_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label $2D_1H-15N_HSQC_8 stop_ loop_ _Sample_label $sample_2 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name KRas-G12C(1-169) _Tau_e_value_units s _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 4 THR N . 0.531 0.034 . . . . . . . . . . . . 5 GLU N . 0.834 0.02 . . . . . . . . . . . . 6 TYR N . 0.863 0.008 . . . . . . . . . . . . 7 LYS N . 0.799 0.015 . . . . . . . . . . . . 8 LEU N . 0.869 0.025 . . . . . . . . . . . . 10 VAL N . 0.822 0.033 . . . . . . . . . . . . 11 VAL N . 0.885 0.024 . . . . . . . . . . . . 12 GLY N . 0.869 0.043 . . . . . . . . . . . . 13 ALA N . 0.831 0.009 . . . . . . . . . . . . 14 CYS N . 0.898 0.032 . . . . . . . . . . . . 15 GLY N . 0.771 0.043 . . . . . . . . . . . . 16 VAL N . 0.832 0.029 . . . . . . . . . . . . 17 GLY N . 0.982 0.033 . . . . . . . . . . . . 18 LYS N . 0.84 0.021 . . . . . . . . . . . . 19 SER N . 0.903 0.028 . . . . . . . . . . . . 20 ALA N . 0.823 0.026 . . . . . . . . . . . . 21 LEU N . 0.891 0.02 . . . . . . . . . . . . 22 THR N . 0.843 0.022 . . . . . . . . . . . . 23 ILE N . 0.873 0.015 . . . . . . . . . . . . 24 GLN N . 0.97 0.022 . . . . . . . . . . . . 25 LEU N . 0.863 0.027 . . . . . . . . . . . . 26 ILE N . 0.831 0.022 . . . . . . . . . . . . 27 GLN N . 0.885 0.015 . . . . . . . . . . . . 28 ASN N . 0.826 0.026 . . . . . . . . . . . . 29 HIS N . 0.908 0.015 . . . . . . . . . . . . 30 PHE N . 0.856 0.022 . . . . . . . . . . . . 31 VAL N . 0.82 0.045 . . . . . . . . . . . . 32 ASP N . 0.934 0.104 . . . . . . . . . . . . 33 GLU N . 0.811 0.016 . . . . . . . . . . . . 34 TYR N . 0.814 0.038 . . . . . . . . . . . . 35 ASP N . 0.75 0.038 . . . . . . . . . . . . 37 THR N . 0.964 0.053 . . . . . . . . . . . . 38 ILE N . 0.872 0.04 . . . . . . . . . . . . 39 GLU N . 0.879 0.045 . . . . . . . . . . . . 40 ASP N . 0.905 0.016 . . . . . . . . . . . . 41 SER N . 0.841 0.027 . . . . . . . . . . . . 42 TYR N . 0.834 0.026 . . . . . . . . . . . . 43 ARG N . 0.781 0.018 . . . . . . . . . . . . 44 LYS N . 0.815 0.016 . . . . . . . . . . . . 45 GLN N . 0.866 0.01 . . . . . . . . . . . . 46 VAL N . 0.884 0.013 . . . . . . . . . . . . 48 ILE N . 0.771 0.022 . . . . . . . . . . . . 50 GLY N . 0.703 0.04 . . . . . . . . . . . . 51 GLU N . 0.785 0.03 . . . . . . . . . . . . 52 THR N . 0.779 0.035 . . . . . . . . . . . . 53 CYS N . 0.857 0.025 . . . . . . . . . . . . 54 LEU N . 0.807 0.015 . . . . . . . . . . . . 56 ASP N . 0.805 0.009 . . . . . . . . . . . . 57 ILE N . 0.831 0.018 . . . . . . . . . . . . 58 LEU N . 0.891 0.023 . . . . . . . . . . . . 59 ASP N . 0.959 0.035 . . . . . . . . . . . . 60 THR N . 0.833 0.026 . . . . . . . . . . . . 61 ALA N . 0.827 0.023 . . . . . . . . . . . . 62 GLY N . 0.649 0.055 . . . . . . . . . . . . 63 GLN N . 0.65 0.062 . . . . . . . . . . . . 64 GLU N . 0.851 0.063 . . . . . . . . . . . . 65 GLU N . 0.828 0.018 . . . . . . . . . . . . 66 TYR N . 0.825 0.017 . . . . . . . . . . . . 69 MET N . 0.876 0.044 . . . . . . . . . . . . 70 ARG N . 0.919 0.037 . . . . . . . . . . . . 71 ASP N . 0.954 0.021 . . . . . . . . . . . . 72 GLN N . 0.894 0.016 . . . . . . . . . . . . 73 TYR N . 0.909 0.028 . . . . . . . . . . . . 74 MET N . 0.898 0.036 . . . . . . . . . . . . 75 ARG N . 0.912 0.015 . . . . . . . . . . . . 76 THR N . 0.892 0.023 . . . . . . . . . . . . 77 GLY N . 1 0.023 . . . . . . . . . . . . 78 GLU N . 0.884 0.028 . . . . . . . . . . . . 80 PHE N . 0.821 0.04 . . . . . . . . . . . . 81 LEU N . 0.851 0.014 . . . . . . . . . . . . 82 CYS N . 0.77 0.019 . . . . . . . . . . . . 84 PHE N . 0.851 0.012 . . . . . . . . . . . . 85 ALA N . 0.847 0.021 . . . . . . . . . . . . 86 ILE N . 0.855 0.025 . . . . . . . . . . . . 87 ASN N . 0.891 0.019 . . . . . . . . . . . . 88 ASN N . 0.942 0.02 . . . . . . . . . . . . 90 LYS N . 0.917 0.032 . . . . . . . . . . . . 91 SER N . 0.804 0.015 . . . . . . . . . . . . 92 PHE N . 0.83 0.017 . . . . . . . . . . . . 93 GLU N . 0.857 0.028 . . . . . . . . . . . . 94 ASP N . 0.828 0.015 . . . . . . . . . . . . 95 ILE N . 0.944 0.015 . . . . . . . . . . . . 96 HIS N . 0.86 0.043 . . . . . . . . . . . . 97 HIS N . 0.893 0.047 . . . . . . . . . . . . 98 TYR N . 0.924 0.027 . . . . . . . . . . . . 99 ARG N . 0.824 0.016 . . . . . . . . . . . . 100 GLU N . 0.87 0.018 . . . . . . . . . . . . 101 GLN N . 0.649 0.036 . . . . . . . . . . . . 102 ILE N . 0.89 0.022 . . . . . . . . . . . . 103 LYS N . 0.891 0.022 . . . . . . . . . . . . 104 ARG N . 0.886 0.012 . . . . . . . . . . . . 105 VAL N . 0.836 0.024 . . . . . . . . . . . . 106 LYS N . 0.868 0.017 . . . . . . . . . . . . 107 ASP N . 0.872 0.018 . . . . . . . . . . . . 108 SER N . 0.853 0.017 . . . . . . . . . . . . 109 GLU N . 0.742 0.039 . . . . . . . . . . . . 110 ASP N . 0.672 0.042 . . . . . . . . . . . . 111 VAL N . 0.53 0.028 . . . . . . . . . . . . 113 MET N . 0.726 0.039 . . . . . . . . . . . . 114 VAL N . 0.833 0.016 . . . . . . . . . . . . 115 LEU N . 0.922 0.018 . . . . . . . . . . . . 116 VAL N . 0.91 0.022 . . . . . . . . . . . . 117 GLY N . 0.829 0.014 . . . . . . . . . . . . 118 ASN N . 0.861 0.008 . . . . . . . . . . . . 119 LYS N . 0.875 0.056 . . . . . . . . . . . . 120 CYS N . 0.858 0.03 . . . . . . . . . . . . 121 ASP N . 0.916 0.015 . . . . . . . . . . . . 122 LEU N . 0.869 0.014 . . . . . . . . . . . . 124 SER N . 0.611 0.025 . . . . . . . . . . . . 125 ARG N . 0.701 0.024 . . . . . . . . . . . . 126 THR N . 0.878 0.045 . . . . . . . . . . . . 127 VAL N . 0.819 0.035 . . . . . . . . . . . . 128 ASP N . 0.855 0.012 . . . . . . . . . . . . 129 THR N . 0.827 0.028 . . . . . . . . . . . . 130 LYS N . 0.847 0.02 . . . . . . . . . . . . 131 GLN N . 0.844 0.015 . . . . . . . . . . . . 132 ALA N . 0.865 0.012 . . . . . . . . . . . . 133 GLN N . 0.861 0.012 . . . . . . . . . . . . 134 ASP N . 0.85 0.015 . . . . . . . . . . . . 135 LEU N . 0.884 0.014 . . . . . . . . . . . . 136 ALA N . 0.925 0.014 . . . . . . . . . . . . 137 ARG N . 0.829 0.013 . . . . . . . . . . . . 138 SER N . 0.827 0.03 . . . . . . . . . . . . 139 TYR N . 0.805 0.031 . . . . . . . . . . . . 140 GLY N . 0.808 0.019 . . . . . . . . . . . . 141 ILE N . 0.889 0.015 . . . . . . . . . . . . 143 PHE N . 0.814 0.013 . . . . . . . . . . . . 144 ILE N . 0.864 0.019 . . . . . . . . . . . . 145 GLU N . 0.756 0.027 . . . . . . . . . . . . 146 THR N . 0.877 0.033 . . . . . . . . . . . . 147 SER N . 0.804 0.015 . . . . . . . . . . . . 148 ALA N . 0.873 0.006 . . . . . . . . . . . . 149 LYS N . 0.847 0.036 . . . . . . . . . . . . 150 THR N . 0.822 0.034 . . . . . . . . . . . . 151 ARG N . 0.652 0.029 . . . . . . . . . . . . 152 GLN N . 0.742 0.016 . . . . . . . . . . . . 153 GLY N . 0.915 0.029 . . . . . . . . . . . . 154 VAL N . 0.918 0.008 . . . . . . . . . . . . 155 ASP N . 0.89 0.028 . . . . . . . . . . . . 156 ASP N . 0.809 0.009 . . . . . . . . . . . . 157 ALA N . 0.903 0.019 . . . . . . . . . . . . 158 PHE N . 0.834 0.004 . . . . . . . . . . . . 159 TYR N . 0.87 0.022 . . . . . . . . . . . . 160 THR N . 0.808 0.014 . . . . . . . . . . . . 161 LEU N . 0.919 0.012 . . . . . . . . . . . . 162 VAL N . 0.824 0.026 . . . . . . . . . . . . 163 ARG N . 0.887 0.013 . . . . . . . . . . . . 164 GLU N . 0.883 0.021 . . . . . . . . . . . . 165 ILE N . 0.821 0.007 . . . . . . . . . . . . 166 ARG N . 0.877 0.006 . . . . . . . . . . . . 167 LYS N . 0.879 0.015 . . . . . . . . . . . . 168 HIS N . 0.975 0.011 . . . . . . . . . . . . 169 LYS N . 0.772 0.02 . . . . . . . . . . . . 170 GLU N . 0.65 0.047 . . . . . . . . . . . . stop_ _Tau_s_value_units s save_