data_28015 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Full assignment of GTP-bound K-Ras-G12C ; _BMRB_accession_number 28015 _BMRB_flat_file_name bmr28015.str _Entry_type original _Submission_date 2019-09-12 _Accession_date 2019-09-12 _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" 270 "13C chemical shifts" 326 "15N chemical shifts" 134 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-01 original BMRB . stop_ _Original_release_date 2019-09-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural impact of GTP binding on downstream KRAS signaling ; _Citation_status accepted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Menyhard Dora K. . 2 Palfy Gyula . . 3 Orgovan Zoltan . . 4 Vida Istvan . . 5 Keseru Gyorgy M. . 6 Perczel Andras . . stop_ _Journal_abbreviation 'Chem. Sci.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name K-Ras-G12C-GTP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label K-Ras-G12C $K-Ras-G12C Mg2+ $entity_MG GTP $entity_GTP 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common K-Ras-G12C _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_label 1 GLY 2 HIS 3 MET 4 THR 5 GLU 6 TYR 7 LYS 8 LEU 9 VAL 10 VAL 11 VAL 12 GLY 13 ALA 14 CYS 15 GLY 16 VAL 17 GLY 18 LYS 19 SER 20 ALA 21 LEU 22 THR 23 ILE 24 GLN 25 LEU 26 ILE 27 GLN 28 ASN 29 HIS 30 PHE 31 VAL 32 ASP 33 GLU 34 TYR 35 ASP 36 PRO 37 THR 38 ILE 39 GLU 40 ASP 41 SER 42 TYR 43 ARG 44 LYS 45 GLN 46 VAL 47 VAL 48 ILE 49 ASP 50 GLY 51 GLU 52 THR 53 CYS 54 LEU 55 LEU 56 ASP 57 ILE 58 LEU 59 ASP 60 THR 61 ALA 62 GLY 63 GLN 64 GLU 65 GLU 66 TYR 67 SER 68 ALA 69 MET 70 ARG 71 ASP 72 GLN 73 TYR 74 MET 75 ARG 76 THR 77 GLY 78 GLU 79 GLY 80 PHE 81 LEU 82 CYS 83 VAL 84 PHE 85 ALA 86 ILE 87 ASN 88 ASN 89 THR 90 LYS 91 SER 92 PHE 93 GLU 94 ASP 95 ILE 96 HIS 97 HIS 98 TYR 99 ARG 100 GLU 101 GLN 102 ILE 103 LYS 104 ARG 105 VAL 106 LYS 107 ASP 108 SER 109 GLU 110 ASP 111 VAL 112 PRO 113 MET 114 VAL 115 LEU 116 VAL 117 GLY 118 ASN 119 LYS 120 CYS 121 ASP 122 LEU 123 PRO 124 SER 125 ARG 126 THR 127 VAL 128 ASP 129 THR 130 LYS 131 GLN 132 ALA 133 GLN 134 ASP 135 LEU 136 ALA 137 ARG 138 SER 139 TYR 140 GLY 141 ILE 142 PRO 143 PHE 144 ILE 145 GLU 146 THR 147 SER 148 ALA 149 LYS 150 THR 151 ARG 152 GLN 153 GLY 154 VAL 155 ASP 156 ASP 157 ALA 158 PHE 159 TYR 160 THR 161 LEU 162 VAL 163 ARG 164 GLU 165 ILE 166 ARG 167 LYS 168 HIS 169 LYS 170 GLU 171 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_GTP _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common GUANOSINE-5'-TRIPHOSPHATE _BMRB_code GTP _PDB_code GTP _Molecular_mass 523.180 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PG PG P . 0 . ? O1G O1G O . 0 . ? O2G O2G O . 0 . ? O3G O3G O . 0 . ? O3B O3B O . 0 . ? PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? O3A O3A O . 0 . ? PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HOG2 HOG2 H . 0 . ? HOG3 HOG3 H . 0 . ? HOB2 HOB2 H . 0 . ? HOA2 HOA2 H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN1 HN1 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB PG O1G ? ? SING PG O2G ? ? SING PG O3G ? ? SING PG O3B ? ? SING O2G HOG2 ? ? SING O3G HOG3 ? ? SING O3B PB ? ? DOUB PB O1B ? ? SING PB O2B ? ? SING PB O3A ? ? SING O2B HOB2 ? ? SING O3A PA ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O5' ? ? SING O2A HOA2 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? DOUB C6 O6 ? ? SING C6 N1 ? ? SING N1 C2 ? ? SING N1 HN1 ? ? SING C2 N2 ? ? DOUB C2 N3 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING N3 C4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $K-Ras-G12C Human 9606 Eukaryota Metazoa Homo sapiens 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 'recombinant technology' . Escherichia coli . pET-15b 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 $K-Ras-G12C 0.4 mM '[U-100% 13C; U-100% 15N]' $entity_GTP 90 mM 'natural abundance' $entity_MG 15 mM 'natural abundance' EDTA 10 mM 'natural abundance' D2O 10 % '[U-100% 2H]' DSS 1 % 'natural abundance' NaN3 6 mM 'natural abundance' NaCl 137 mM 'natural abundance' KCl 2.7 mM 'natural abundance' Na2HPO4 10 mM 'natural abundance' KH2PO4 1.8 mM '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 0.47 mM '[U-100% 15N]' $entity_GTP 82 mM 'natural abundance' $entity_MG 15 mM 'natural abundance' EDTA 10 mM 'natural abundance' D2O 10 % '[U-100% 2H]' DSS 1 % 'natural abundance' NaN3 3 mM 'natural abundance' NaCl 137 mM 'natural abundance' KCl 2.7 mM 'natural abundance' Na2HPO4 10 mM 'natural abundance' KH2PO4 1.8 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.6 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing 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 'prodigy probehead' 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_CC(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH' _Sample_label $sample_1 save_ save_3D_BEST-HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D BEST-HNCACB' _Sample_label $sample_1 save_ save_3D_BEST-HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D BEST-HN(CO)CA' _Sample_label $sample_1 save_ save_3D_BEST-HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D BEST-HN(CA)CO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _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' 150 . mM pH 7.35 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 7.39 . 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 0.00 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_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D BEST-HNCO' '3D BEST-HNCA' '3D CC(CO)NH' '3D BEST-HNCACB' '3D BEST-HN(CO)CA' '3D BEST-HN(CA)CO' '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 K-Ras-G12C _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 3 3 MET H H 8.307 0.020 1 2 3 3 MET C C 175.090 0.3 1 3 3 3 MET CA C 55.288 0.3 1 4 3 3 MET CB C 33.963 0.3 1 5 3 3 MET N N 122.697 0.3 1 6 4 4 THR H H 8.641 0.020 1 7 4 4 THR HA H 3.899 0.020 1 8 4 4 THR C C 172.199 0.3 1 9 4 4 THR CA C 63.308 0.3 1 10 4 4 THR CB C 69.508 0.3 1 11 4 4 THR N N 122.770 0.3 1 12 5 5 GLU H H 8.387 0.020 1 13 5 5 GLU HA H 4.016 0.020 1 14 5 5 GLU C C 175.366 0.3 1 15 5 5 GLU CA C 54.171 0.3 1 16 5 5 GLU CB C 31.879 0.3 1 17 5 5 GLU N N 126.858 0.3 1 18 6 6 TYR H H 8.735 0.020 1 19 6 6 TYR HA H 5.259 0.020 1 20 6 6 TYR C C 174.708 0.3 1 21 6 6 TYR CA C 56.935 0.3 1 22 6 6 TYR CB C 41.919 0.3 1 23 6 6 TYR N N 122.219 0.3 1 24 7 7 LYS H H 9.166 0.020 1 25 7 7 LYS HA H 5.054 0.020 1 26 7 7 LYS C C 175.295 0.3 1 27 7 7 LYS CA C 55.380 0.3 1 28 7 7 LYS CB C 31.836 0.3 1 29 7 7 LYS N N 123.686 0.3 1 30 8 8 LEU H H 9.304 0.020 1 31 8 8 LEU HA H 5.127 0.020 1 32 8 8 LEU CA C 53.236 0.3 1 33 8 8 LEU CB C 43.416 0.3 1 34 8 8 LEU N N 126.194 0.3 1 35 9 9 VAL H H 8.127 0.020 1 36 9 9 VAL CA C 60.930 0.3 1 37 9 9 VAL N N 122.214 0.3 1 38 11 11 VAL H H 9.132 0.020 1 39 11 11 VAL HA H 4.703 0.020 1 40 11 11 VAL C C 173.328 0.3 1 41 11 11 VAL CA C 59.049 0.3 1 42 11 11 VAL N N 119.983 0.3 1 43 12 12 GLY H H 7.706 0.020 1 44 12 12 GLY HA2 H 4.133 0.020 1 45 12 12 GLY HA3 H 4.133 0.020 1 46 12 12 GLY CA C 43.846 0.3 1 47 12 12 GLY N N 108.011 0.3 1 48 14 14 CYS H H 8.565 0.020 1 49 14 14 CYS N N 116.157 0.3 1 50 15 15 GLY H H 8.824 0.020 1 51 15 15 GLY N N 114.314 0.3 1 52 16 16 VAL H H 7.445 0.020 1 53 16 16 VAL HA H 3.943 0.020 1 54 16 16 VAL C C 174.765 0.3 1 55 16 16 VAL CA C 62.958 0.3 1 56 16 16 VAL N N 112.487 0.3 1 57 17 17 GLY H H 8.430 0.020 1 58 17 17 GLY HA2 H 4.732 0.020 2 59 17 17 GLY HA3 H 4.805 0.020 2 60 17 17 GLY CA C 46.090 0.3 1 61 17 17 GLY N N 107.451 0.3 1 62 18 18 LYS H H 8.984 0.020 1 63 18 18 LYS HA H 4.367 0.020 1 64 18 18 LYS CA C 61.145 0.3 1 65 18 18 LYS N N 122.784 0.3 1 66 19 19 SER H H 9.182 0.020 1 67 19 19 SER HA H 4.812 0.020 1 68 19 19 SER C C 175.711 0.3 1 69 19 19 SER CA C 61.313 0.3 1 70 19 19 SER N N 120.349 0.3 1 71 20 20 ALA H H 9.800 0.020 1 72 20 20 ALA HA H 4.162 0.020 1 73 20 20 ALA HB H 1.397 0.020 1 74 20 20 ALA C C 182.306 0.3 1 75 20 20 ALA CA C 54.406 0.3 1 76 20 20 ALA CB C 18.257 0.3 1 77 20 20 ALA N N 125.906 0.3 1 78 21 21 LEU H H 8.967 0.020 1 79 21 21 LEU HA H 3.913 0.020 1 80 21 21 LEU CA C 58.796 0.3 1 81 21 21 LEU CB C 43.500 0.3 1 82 21 21 LEU N N 120.312 0.3 1 83 22 22 THR H H 7.690 0.020 1 84 22 22 THR HA H 4.396 0.020 1 85 22 22 THR N N 117.253 0.3 1 86 23 23 ILE H H 9.305 0.020 1 87 23 23 ILE HA H 4.045 0.020 1 88 23 23 ILE CA C 64.618 0.3 1 89 23 23 ILE CB C 36.522 0.3 1 90 23 23 ILE N N 121.330 0.3 1 91 25 25 LEU H H 7.640 0.020 1 92 25 25 LEU HA H 3.703 0.020 1 93 25 25 LEU HB2 H 1.662 0.020 1 94 25 25 LEU HB3 H 1.662 0.020 1 95 25 25 LEU HD1 H 0.896 0.020 1 96 25 25 LEU HD2 H 0.622 0.020 1 97 25 25 LEU C C 178.416 0.3 1 98 25 25 LEU CA C 58.308 0.3 1 99 25 25 LEU CB C 40.639 0.3 1 100 25 25 LEU N N 120.706 0.3 1 101 26 26 ILE H H 8.166 0.020 1 102 26 26 ILE C C 177.622 0.3 1 103 26 26 ILE CA C 62.179 0.3 1 104 26 26 ILE N N 113.894 0.3 1 105 27 27 GLN H H 8.984 0.020 1 106 27 27 GLN HA H 4.584 0.020 1 107 27 27 GLN HB2 H 2.217 0.020 2 108 27 27 GLN HB3 H 2.265 0.020 2 109 27 27 GLN C C 176.163 0.3 1 110 27 27 GLN CA C 55.149 0.3 1 111 27 27 GLN N N 116.322 0.3 1 112 28 28 ASN H H 8.071 0.020 1 113 28 28 ASN C C 173.934 0.3 1 114 28 28 ASN CA C 54.467 0.3 1 115 28 28 ASN CB C 37.23 0.3 1 116 28 28 ASN N N 116.864 0.3 1 117 29 29 HIS H H 6.690 0.020 1 118 29 29 HIS HA H 4.805 0.020 1 119 29 29 HIS CA C 54.711 0.3 1 120 29 29 HIS N N 112.320 0.3 1 121 30 30 PHE H H 8.397 0.020 1 122 30 30 PHE N N 122.726 0.3 1 123 31 31 VAL H H 7.759 0.020 1 124 31 31 VAL HA H 4.776 0.020 1 125 31 31 VAL N N 128.799 0.3 1 126 34 34 TYR H H 8.884 0.020 1 127 34 34 TYR HA H 4.820 0.020 1 128 34 34 TYR CA C 53.069 0.3 1 129 34 34 TYR N N 126.897 0.3 1 130 37 37 THR H H 9.320 0.020 1 131 37 37 THR HA H 4.484 0.020 1 132 37 37 THR N N 112.889 0.3 1 133 41 41 SER H H 8.194 0.020 1 134 41 41 SER C C 173.158 0.3 1 135 41 41 SER CA C 56.770 0.3 1 136 41 41 SER N N 114.465 0.3 1 137 42 42 TYR H H 9.089 0.020 1 138 42 42 TYR HA H 5.463 0.020 1 139 42 42 TYR C C 174.308 0.3 1 140 42 42 TYR CA C 56.864 0.3 1 141 42 42 TYR CB C 44.064 0.3 1 142 42 42 TYR N N 121.436 0.3 1 143 43 43 ARG H H 8.617 0.020 1 144 43 43 ARG HA H 4.747 0.020 1 145 43 43 ARG C C 175.831 0.3 1 146 43 43 ARG CA C 54.546 0.3 1 147 43 43 ARG N N 120.583 0.3 1 148 44 44 LYS H H 8.710 0.020 1 149 44 44 LYS HA H 4.76 0.020 1 150 44 44 LYS C C 173.684 0.3 1 151 44 44 LYS CA C 55.548 0.3 1 152 44 44 LYS CB C 37.902 0.3 1 153 44 44 LYS N N 122.697 0.3 1 154 45 45 GLN H H 8.914 0.020 1 155 45 45 GLN HA H 4.513 0.020 1 156 45 45 GLN C C 175.274 0.3 1 157 45 45 GLN CA C 55.392 0.3 1 158 45 45 GLN CB C 30.006 0.3 1 159 45 45 GLN N N 129.218 0.3 1 160 46 46 VAL H H 9.070 0.020 1 161 46 46 VAL HA H 5.361 0.020 1 162 46 46 VAL C C 173.107 0.3 1 163 46 46 VAL CA C 59.676 0.3 1 164 46 46 VAL CB C 36.166 0.3 1 165 46 46 VAL N N 121.688 0.3 1 166 47 47 VAL H H 8.167 0.020 1 167 47 47 VAL HA H 4.732 0.020 1 168 47 47 VAL C C 175.718 0.3 1 169 47 47 VAL CA C 61.655 0.3 1 170 47 47 VAL CB C 32.172 0.3 1 171 47 47 VAL N N 122.370 0.3 1 172 48 48 ILE H H 8.367 0.020 1 173 48 48 ILE HA H 4.630 0.020 1 174 48 48 ILE CA C 60.289 0.3 1 175 48 48 ILE CB C 39.787 0.3 1 176 48 48 ILE N N 125.964 0.3 1 177 49 49 ASP H H 9.562 0.020 1 178 49 49 ASP HA H 4.776 0.020 1 179 49 49 ASP C C 176.230 0.3 1 180 49 49 ASP N N 130.271 0.3 1 181 50 50 GLY H H 8.328 0.020 1 182 50 50 GLY HA2 H 4.163 0.020 2 183 50 50 GLY HA3 H 3.431 0.020 2 184 50 50 GLY C C 173.180 0.3 1 185 50 50 GLY CA C 45.276 0.3 1 186 50 50 GLY N N 103.465 0.3 1 187 51 51 GLU H H 7.731 0.020 1 188 51 51 GLU HA H 4.613 0.020 1 189 51 51 GLU HB2 H 1.800 0.020 2 190 51 51 GLU HB3 H 2.034 0.020 2 191 51 51 GLU C C 175.611 0.3 1 192 51 51 GLU CA C 54.640 0.3 1 193 51 51 GLU CB C 31.720 0.3 1 194 51 51 GLU N N 122.616 0.3 1 195 52 52 THR H H 9.065 0.020 1 196 52 52 THR HA H 4.659 0.020 1 197 52 52 THR C C 173.611 0.3 1 198 52 52 THR CA C 63.878 0.3 1 199 52 52 THR CB C 68.062 0.3 1 200 52 52 THR N N 125.578 0.3 1 201 53 53 CYS H H 9.394 0.020 1 202 53 53 CYS HA H 4.586 0.020 1 203 53 53 CYS C C 171.506 0.3 1 204 53 53 CYS CA C 56.670 0.3 1 205 53 53 CYS CB C 31.135 0.3 1 206 53 53 CYS N N 125.187 0.3 1 207 54 54 LEU H H 8.855 0.020 1 208 54 54 LEU HA H 5.171 0.020 1 209 54 54 LEU C C 175.027 0.3 1 210 54 54 LEU CA C 53.305 0.3 1 211 54 54 LEU CB C 43.778 0.3 1 212 54 54 LEU N N 122.848 0.3 1 213 55 55 LEU H H 9.174 0.020 1 214 55 55 LEU HA H 4.908 0.020 1 215 55 55 LEU CA C 53.729 0.3 1 216 55 55 LEU CB C 41.590 0.3 1 217 55 55 LEU N N 123.790 0.3 1 218 76 76 THR H H 7.650 0.020 1 219 76 76 THR HA H 4.189 0.020 1 220 76 76 THR C C 176.074 0.3 1 221 76 76 THR CA C 63.116 0.3 1 222 76 76 THR CB C 69.547 0.3 1 223 76 76 THR N N 108.459 0.3 1 224 77 77 GLY H H 7.880 0.020 1 225 77 77 GLY HA2 H 3.560 0.020 2 226 77 77 GLY HA3 H 3.195 0.020 2 227 77 77 GLY C C 172.367 0.3 1 228 77 77 GLY CA C 46.620 0.3 1 229 77 77 GLY N N 107.975 0.3 1 230 78 78 GLU H H 8.613 0.020 1 231 78 78 GLU HA H 4.455 0.020 1 232 78 78 GLU C C 176.681 0.3 1 233 78 78 GLU CA C 56.767 0.3 1 234 78 78 GLU N N 120.609 0.3 1 235 79 79 GLY H H 7.225 0.020 1 236 79 79 GLY HA2 H 3.138 0.020 1 237 79 79 GLY HA3 H 3.138 0.020 1 238 79 79 GLY C C 170.838 0.3 1 239 79 79 GLY CA C 45.410 0.3 1 240 79 79 GLY N N 101.098 0.3 1 241 80 80 PHE H H 8.171 0.020 1 242 80 80 PHE HA H 4.864 0.020 1 243 80 80 PHE C C 173.639 0.3 1 244 80 80 PHE CA C 56.969 0.3 1 245 80 80 PHE CB C 42.585 0.3 1 246 80 80 PHE N N 120.993 0.3 1 247 81 81 LEU H H 9.289 0.020 1 248 81 81 LEU HA H 5.434 0.020 1 249 81 81 LEU C C 174.668 0.3 1 250 81 81 LEU CA C 53.795 0.3 1 251 81 81 LEU CB C 43.123 0.3 1 252 81 81 LEU N N 127.820 0.3 1 253 82 82 CYS H H 8.801 0.020 1 254 82 82 CYS HA H 4.659 0.020 1 255 82 82 CYS C C 172.872 0.3 1 256 82 82 CYS CA C 57.757 0.3 1 257 82 82 CYS CB C 27.626 0.3 1 258 82 82 CYS N N 125.033 0.3 1 259 83 83 VAL H H 9.096 0.020 1 260 83 83 VAL HA H 4.732 0.020 1 261 83 83 VAL C C 175.011 0.3 1 262 83 83 VAL CA C 61.372 0.3 1 263 83 83 VAL CB C 33.391 0.3 1 264 83 83 VAL N N 126.136 0.3 1 265 84 84 PHE H H 9.310 0.020 1 266 84 84 PHE HA H 4.937 0.020 1 267 84 84 PHE C C 171.257 0.3 1 268 84 84 PHE CA C 55.235 0.3 1 269 84 84 PHE CB C 40.566 0.3 1 270 84 84 PHE N N 123.707 0.3 1 271 85 85 ALA H H 8.765 0.020 1 272 85 85 ALA HA H 3.987 0.020 1 273 85 85 ALA C C 179.302 0.3 1 274 85 85 ALA CA C 49.786 0.3 1 275 85 85 ALA CB C 21.528 0.3 1 276 85 85 ALA N N 121.425 0.3 1 277 86 86 ILE H H 8.558 0.020 1 278 86 86 ILE HA H 5.054 0.020 1 279 86 86 ILE C C 174.122 0.3 1 280 86 86 ILE CA C 63.227 0.3 1 281 86 86 ILE N N 113.573 0.3 1 282 87 87 ASN H H 7.921 0.020 1 283 87 87 ASN HA H 3.972 0.020 1 284 87 87 ASN C C 174.703 0.3 1 285 87 87 ASN CA C 52.072 0.3 1 286 87 87 ASN CB C 38.109 0.3 1 287 87 87 ASN N N 116.986 0.3 1 288 88 88 ASN H H 7.880 0.020 1 289 88 88 ASN HA H 5.039 0.020 1 290 88 88 ASN CA C 51.906 0.3 1 291 88 88 ASN CB C 39.274 0.3 1 292 88 88 ASN N N 119.062 0.3 1 293 90 90 LYS H H 8.476 0.020 1 294 90 90 LYS HA H 4.177 0.020 1 295 90 90 LYS C C 178.163 0.3 1 296 90 90 LYS CA C 59.509 0.3 1 297 90 90 LYS CB C 31.308 0.3 1 298 90 90 LYS N N 124.117 0.3 1 299 91 91 SER H H 7.989 0.020 1 300 91 91 SER HA H 4.250 0.020 1 301 91 91 SER C C 175.942 0.3 1 302 91 91 SER CA C 61.667 0.3 1 303 91 91 SER CB C 63.534 0.3 1 304 91 91 SER N N 114.539 0.3 1 305 92 92 PHE H H 7.474 0.020 1 306 92 92 PHE HA H 4.074 0.020 1 307 92 92 PHE C C 177.259 0.3 1 308 92 92 PHE CA C 59.901 0.3 1 309 92 92 PHE N N 124.981 0.3 1 310 93 93 GLU H H 8.357 0.020 1 311 93 93 GLU HA H 3.767 0.020 1 312 93 93 GLU C C 179.727 0.3 1 313 93 93 GLU CA C 59.073 0.3 1 314 93 93 GLU CB C 29.133 0.3 1 315 93 93 GLU N N 121.538 0.3 1 316 94 94 ASP H H 8.631 0.020 1 317 94 94 ASP HA H 4.586 0.020 1 318 94 94 ASP C C 178.087 0.3 1 319 94 94 ASP CA C 56.427 0.3 1 320 94 94 ASP CB C 41.144 0.3 1 321 94 94 ASP N N 117.353 0.3 1 322 95 95 ILE H H 7.579 0.020 1 323 95 95 ILE HA H 3.987 0.020 1 324 95 95 ILE C C 177.380 0.3 1 325 95 95 ILE CA C 62.141 0.3 1 326 95 95 ILE CB C 34.068 0.3 1 327 95 95 ILE N N 120.139 0.3 1 328 96 96 HIS H H 7.652 0.020 1 329 96 96 HIS HA H 4.776 0.020 1 330 96 96 HIS C C 177.122 0.3 1 331 96 96 HIS CA C 59.885 0.3 1 332 96 96 HIS N N 117.124 0.3 1 333 97 97 HIS H H 7.182 0.020 1 334 97 97 HIS HA H 4.206 0.020 1 335 97 97 HIS C C 178.880 0.3 1 336 97 97 HIS CA C 58.629 0.3 1 337 97 97 HIS CB C 29.304 0.3 1 338 97 97 HIS N N 116.548 0.3 1 339 98 98 TYR H H 7.724 0.020 1 340 98 98 TYR HA H 3.987 0.020 1 341 98 98 TYR CA C 63.299 0.3 1 342 98 98 TYR CB C 37.715 0.3 1 343 98 98 TYR N N 118.654 0.3 1 344 99 99 ARG H H 8.454 0.020 1 345 99 99 ARG HA H 3.987 0.020 1 346 99 99 ARG CA C 60.053 0.3 1 347 99 99 ARG CB C 29.608 0.3 1 348 99 99 ARG N N 118.002 0.3 1 349 100 100 GLU H H 8.031 0.020 1 350 100 100 GLU HA H 3.767 0.020 1 351 100 100 GLU CA C 58.988 0.3 1 352 100 100 GLU CB C 29.129 0.3 1 353 100 100 GLU N N 116.787 0.3 1 354 101 101 GLN H H 7.832 0.020 1 355 101 101 GLN HA H 3.855 0.020 1 356 101 101 GLN CA C 59.082 0.3 1 357 101 101 GLN N N 119.953 0.3 1 358 102 102 ILE H H 8.051 0.020 1 359 102 102 ILE CA C 65.847 0.3 1 360 102 102 ILE N N 120.056 0.3 1 361 103 103 LYS H H 7.850 0.020 1 362 103 103 LYS HA H 4.074 0.020 1 363 103 103 LYS C C 179.401 0.3 1 364 103 103 LYS CA C 59.674 0.3 1 365 103 103 LYS CB C 32.565 0.3 1 366 103 103 LYS N N 117.030 0.3 1 367 104 104 ARG H H 7.736 0.020 1 368 104 104 ARG HA H 3.972 0.020 1 369 104 104 ARG CA C 59.040 0.3 1 370 104 104 ARG CB C 29.920 0.3 1 371 104 104 ARG N N 118.345 0.3 1 372 106 106 LYS H H 8.175 0.020 1 373 106 106 LYS C C 175.997 0.3 1 374 106 106 LYS CA C 55.677 0.3 1 375 106 106 LYS N N 116.138 0.3 1 376 107 107 ASP H H 7.962 0.020 1 377 107 107 ASP HA H 4.279 0.020 1 378 107 107 ASP C C 174.667 0.3 1 379 107 107 ASP CA C 54.535 0.3 1 380 107 107 ASP CB C 39.779 0.3 1 381 107 107 ASP N N 120.848 0.3 1 382 108 108 SER H H 7.607 0.020 1 383 108 108 SER HA H 4.294 0.020 1 384 108 108 SER C C 173.303 0.3 1 385 108 108 SER CA C 57.032 0.3 1 386 108 108 SER CB C 65.139 0.3 1 387 108 108 SER N N 109.305 0.3 1 388 109 109 GLU H H 8.463 0.020 1 389 109 109 GLU HA H 4.776 0.020 1 390 109 109 GLU C C 176.164 0.3 1 391 109 109 GLU CA C 56.489 0.3 1 392 109 109 GLU CB C 30.383 0.3 1 393 109 109 GLU N N 121.263 0.3 1 394 110 110 ASP H H 8.418 0.020 1 395 110 110 ASP HA H 4.235 0.020 1 396 110 110 ASP C C 174.211 0.3 1 397 110 110 ASP CA C 53.113 0.3 1 398 110 110 ASP CB C 41.237 0.3 1 399 110 110 ASP N N 120.687 0.3 1 400 111 111 VAL H H 7.618 0.020 1 401 111 111 VAL HA H 4.835 0.020 1 402 111 111 VAL CA C 58.904 0.3 1 403 111 111 VAL CB C 34.885 0.3 1 404 111 111 VAL N N 121.818 0.3 1 405 113 113 MET H H 8.346 0.020 1 406 113 113 MET HA H 4.440 0.020 1 407 113 113 MET CA C 55.211 0.3 1 408 113 113 MET CB C 37.838 0.3 1 409 113 113 MET N N 123.167 0.3 1 410 114 114 VAL H H 8.109 0.020 1 411 114 114 VAL CA C 61.176 0.3 1 412 114 114 VAL N N 118.462 0.3 1 413 115 115 LEU H H 8.992 0.020 1 414 115 115 LEU HA H 4.323 0.020 1 415 115 115 LEU C C 173.667 0.3 1 416 115 115 LEU CA C 53.815 0.3 1 417 115 115 LEU CB C 44.180 0.3 1 418 115 115 LEU N N 129.056 0.3 1 419 116 116 VAL H H 9.257 0.020 1 420 116 116 VAL HA H 4.879 0.020 1 421 116 116 VAL C C 173.893 0.3 1 422 116 116 VAL CA C 60.117 0.3 1 423 116 116 VAL CB C 34.785 0.3 1 424 116 116 VAL N N 128.188 0.3 1 425 117 117 GLY H H 8.243 0.020 1 426 117 117 GLY HA2 H 5.054 0.020 1 427 117 117 GLY HA3 H 5.054 0.020 1 428 117 117 GLY C C 171.016 0.3 1 429 117 117 GLY CA C 45.814 0.3 1 430 117 117 GLY N N 113.417 0.3 1 431 118 118 ASN H H 8.790 0.020 1 432 118 118 ASN HA H 5.025 0.020 1 433 118 118 ASN C C 174.621 0.3 1 434 118 118 ASN CA C 51.647 0.3 1 435 118 118 ASN CB C 40.943 0.3 1 436 118 118 ASN N N 121.476 0.3 1 437 119 119 LYS H H 7.327 0.020 1 438 119 119 LYS HA H 4.776 0.020 1 439 119 119 LYS C C 177.362 0.3 1 440 119 119 LYS CA C 57.606 0.3 1 441 119 119 LYS N N 111.971 0.3 1 442 120 120 CYS H H 8.625 0.020 1 443 120 120 CYS HA H 4.221 0.020 1 444 120 120 CYS C C 173.320 0.3 1 445 120 120 CYS CA C 61.384 0.3 1 446 120 120 CYS CB C 26.234 0.3 1 447 120 120 CYS N N 113.797 0.3 1 448 121 121 ASP H H 8.607 0.020 1 449 121 121 ASP HA H 3.928 0.020 1 450 121 121 ASP C C 175.632 0.3 1 451 121 121 ASP CA C 53.925 0.3 1 452 121 121 ASP CB C 41.346 0.3 1 453 121 121 ASP N N 116.541 0.3 1 454 122 122 LEU H H 7.821 0.020 1 455 122 122 LEU HA H 4.440 0.020 1 456 122 122 LEU CA C 53.103 0.3 1 457 122 122 LEU CB C 41.523 0.3 1 458 122 122 LEU N N 121.389 0.3 1 459 124 124 SER H H 7.307 0.020 1 460 124 124 SER HA H 3.826 0.020 1 461 124 124 SER C C 172.740 0.3 1 462 124 124 SER CA C 56.425 0.3 1 463 124 124 SER CB C 62.501 0.3 1 464 124 124 SER N N 113.223 0.3 1 465 125 125 ARG H H 7.848 0.020 1 466 125 125 ARG HA H 4.513 0.020 1 467 125 125 ARG C C 176.111 0.3 1 468 125 125 ARG CA C 55.999 0.3 1 469 125 125 ARG CB C 32.497 0.3 1 470 125 125 ARG N N 120.220 0.3 1 471 126 126 THR H H 9.130 0.020 1 472 126 126 THR HA H 4.996 0.020 1 473 126 126 THR C C 174.456 0.3 1 474 126 126 THR CA C 61.898 0.3 1 475 126 126 THR CB C 69.029 0.3 1 476 126 126 THR N N 114.710 0.3 1 477 127 127 VAL H H 7.605 0.020 1 478 127 127 VAL HA H 4.045 0.020 1 479 127 127 VAL C C 175.178 0.3 1 480 127 127 VAL CA C 61.403 0.3 1 481 127 127 VAL CB C 33.088 0.3 1 482 127 127 VAL N N 124.242 0.3 1 483 128 128 ASP H H 8.626 0.020 1 484 128 128 ASP HA H 3.972 0.020 1 485 128 128 ASP C C 176.598 0.3 1 486 128 128 ASP CA C 54.188 0.3 1 487 128 128 ASP CB C 42.130 0.3 1 488 128 128 ASP N N 128.295 0.3 1 489 129 129 THR H H 8.766 0.020 1 490 129 129 THR HA H 4.542 0.020 1 491 129 129 THR C C 175.775 0.3 1 492 129 129 THR CA C 67.386 0.3 1 493 129 129 THR CB C 69.176 0.3 1 494 129 129 THR N N 121.475 0.3 1 495 130 130 LYS H H 8.435 0.020 1 496 130 130 LYS HA H 3.987 0.020 1 497 130 130 LYS C C 178.299 0.3 1 498 130 130 LYS CA C 59.401 0.3 1 499 130 130 LYS CB C 32.007 0.3 1 500 130 130 LYS N N 120.268 0.3 1 501 131 131 GLN H H 7.345 0.020 1 502 131 131 GLN HA H 4.016 0.020 1 503 131 131 GLN C C 179.313 0.3 1 504 131 131 GLN CA C 58.614 0.3 1 505 131 131 GLN CB C 28.699 0.3 1 506 131 131 GLN N N 117.506 0.3 1 507 132 132 ALA H H 7.123 0.020 1 508 132 132 ALA HA H 3.899 0.020 1 509 132 132 ALA C C 178.069 0.3 1 510 132 132 ALA CA C 54.875 0.3 1 511 132 132 ALA CB C 18.795 0.3 1 512 132 132 ALA N N 122.457 0.3 1 513 133 133 GLN H H 8.458 0.020 1 514 133 133 GLN HA H 3.709 0.020 1 515 133 133 GLN C C 179.510 0.3 1 516 133 133 GLN CA C 58.960 0.3 1 517 133 133 GLN CB C 28.580 0.3 1 518 133 133 GLN N N 117.977 0.3 1 519 134 134 ASP H H 8.532 0.020 1 520 134 134 ASP HA H 4.323 0.020 1 521 134 134 ASP C C 178.954 0.3 1 522 134 134 ASP CA C 57.285 0.3 1 523 134 134 ASP CB C 39.821 0.3 1 524 134 134 ASP N N 120.315 0.3 1 525 135 135 LEU H H 7.541 0.020 1 526 135 135 LEU HA H 3.855 0.020 1 527 135 135 LEU C C 178.953 0.3 1 528 135 135 LEU CA C 57.821 0.3 1 529 135 135 LEU CB C 41.598 0.3 1 530 135 135 LEU N N 123.515 0.3 1 531 136 136 ALA H H 8.272 0.020 1 532 136 136 ALA HA H 3.811 0.020 1 533 136 136 ALA C C 179.903 0.3 1 534 136 136 ALA CA C 55.844 0.3 1 535 136 136 ALA CB C 18.272 0.3 1 536 136 136 ALA N N 121.481 0.3 1 537 137 137 ARG H H 8.496 0.020 1 538 137 137 ARG HA H 4.221 0.020 1 539 137 137 ARG C C 180.009 0.3 1 540 137 137 ARG CA C 59.409 0.3 1 541 137 137 ARG CB C 29.678 0.3 1 542 137 137 ARG N N 118.209 0.3 1 543 138 138 SER H H 7.974 0.020 1 544 138 138 SER HA H 4.206 0.020 1 545 138 138 SER C C 176.322 0.3 1 546 138 138 SER CA C 61.522 0.3 1 547 138 138 SER CB C 62.366 0.3 1 548 138 138 SER N N 117.710 0.3 1 549 139 139 TYR H H 7.711 0.020 1 550 139 139 TYR HA H 4.835 0.020 1 551 139 139 TYR C C 176.374 0.3 1 552 139 139 TYR CA C 54.838 0.3 1 553 139 139 TYR CB C 38.820 0.3 1 554 139 139 TYR N N 119.788 0.3 1 555 140 140 GLY H H 8.338 0.020 1 556 140 140 GLY HA2 H 4.104 0.020 1 557 140 140 GLY HA3 H 4.104 0.020 1 558 140 140 GLY C C 175.218 0.3 1 559 140 140 GLY CA C 46.527 0.3 1 560 140 140 GLY N N 110.885 0.3 1 561 141 141 ILE H H 8.061 0.020 1 562 141 141 ILE CA C 58.495 0.3 1 563 141 141 ILE CB C 38.320 0.3 1 564 141 141 ILE N N 112.782 0.3 1 565 143 143 PHE H H 8.314 0.020 1 566 143 143 PHE HA H 4.645 0.020 1 567 143 143 PHE C C 173.815 0.3 1 568 143 143 PHE CA C 54.773 0.3 1 569 143 143 PHE CB C 42.306 0.3 1 570 143 143 PHE N N 120.318 0.3 1 571 144 144 ILE H H 8.410 0.020 1 572 144 144 ILE HA H 4.70 0.020 1 573 144 144 ILE C C 172.785 0.3 1 574 144 144 ILE CA C 59.332 0.3 1 575 144 144 ILE CB C 42.450 0.3 1 576 144 144 ILE N N 129.838 0.3 1 577 145 145 GLU H H 7.834 0.020 1 578 145 145 GLU HA H 3.884 0.020 1 579 145 145 GLU C C 176.308 0.3 1 580 145 145 GLU CA C 55.428 0.3 1 581 145 145 GLU CB C 30.631 0.3 1 582 145 145 GLU N N 125.199 0.3 1 583 146 146 THR H H 8.825 0.020 1 584 146 146 THR HA H 4.703 0.020 1 585 146 146 THR C C 176.223 0.3 1 586 146 146 THR CA C 59.682 0.3 1 587 146 146 THR CB C 73.743 0.3 1 588 146 146 THR N N 112.475 0.3 1 589 147 147 SER H H 8.722 0.020 1 590 147 147 SER HA H 4.981 0.020 1 591 147 147 SER C C 175.745 0.3 1 592 147 147 SER CA C 57.509 0.3 1 593 147 147 SER CB C 64.674 0.3 1 594 147 147 SER N N 112.210 0.3 1 595 148 148 ALA H H 9.177 0.020 1 596 148 148 ALA HA H 4.849 0.020 1 597 148 148 ALA C C 175.579 0.3 1 598 148 148 ALA CA C 54.410 0.3 1 599 148 148 ALA CB C 18.501 0.3 1 600 148 148 ALA N N 132.208 0.3 1 601 149 149 LYS H H 7.024 0.020 1 602 149 149 LYS HA H 4.016 0.020 1 603 149 149 LYS C C 176.996 0.3 1 604 149 149 LYS CA C 58.366 0.3 1 605 149 149 LYS CB C 33.809 0.3 1 606 149 149 LYS N N 116.285 0.3 1 607 150 150 THR H H 7.621 0.020 1 608 150 150 THR HA H 4.030 0.020 1 609 150 150 THR CA C 61.311 0.3 1 610 150 150 THR CB C 69.269 0.3 1 611 150 150 THR N N 105.951 0.3 1 612 151 151 ARG H H 7.746 0.020 1 613 151 151 ARG CA C 59.035 0.3 1 614 151 151 ARG N N 119.461 0.3 1 615 152 152 GLN H H 7.815 0.020 1 616 152 152 GLN HA H 4.030 0.020 1 617 152 152 GLN C C 177.129 0.3 1 618 152 152 GLN CA C 57.228 0.3 1 619 152 152 GLN CB C 28.787 0.3 1 620 152 152 GLN N N 124.194 0.3 1 621 153 153 GLY H H 8.959 0.020 1 622 153 153 GLY HA2 H 4.074 0.020 2 623 153 153 GLY HA3 H 4.001 0.020 2 624 153 153 GLY C C 173.416 0.3 1 625 153 153 GLY CA C 46.918 0.3 1 626 153 153 GLY N N 115.319 0.3 1 627 154 154 VAL H H 7.020 0.020 1 628 154 154 VAL HA H 3.899 0.020 1 629 154 154 VAL C C 176.563 0.3 1 630 154 154 VAL CA C 68.158 0.3 1 631 154 154 VAL CB C 31.799 0.3 1 632 154 154 VAL N N 120.396 0.3 1 633 155 155 ASP H H 7.925 0.020 1 634 155 155 ASP HA H 3.855 0.020 1 635 155 155 ASP C C 177.267 0.3 1 636 155 155 ASP CA C 57.424 0.3 1 637 155 155 ASP CB C 39.384 0.3 1 638 155 155 ASP N N 116.972 0.3 1 639 156 156 ASP H H 8.069 0.020 1 640 156 156 ASP C C 179.402 0.3 1 641 156 156 ASP CA C 57.246 0.3 1 642 156 156 ASP CB C 40.268 0.3 1 643 156 156 ASP N N 116.142 0.3 1 644 157 157 ALA H H 8.640 0.020 1 645 157 157 ALA HA H 3.753 0.020 1 646 157 157 ALA C C 177.827 0.3 1 647 157 157 ALA CA C 56.341 0.3 1 648 157 157 ALA CB C 17.328 0.3 1 649 157 157 ALA N N 124.708 0.3 1 650 158 158 PHE H H 7.234 0.020 1 651 158 158 PHE HA H 3.855 0.020 1 652 158 158 PHE C C 178.211 0.3 1 653 158 158 PHE CA C 63.059 0.3 1 654 158 158 PHE CB C 39.410 0.3 1 655 158 158 PHE N N 112.868 0.3 1 656 159 159 TYR H H 9.508 0.020 1 657 159 159 TYR HA H 4.221 0.020 1 658 159 159 TYR C C 179.084 0.3 1 659 159 159 TYR CA C 58.688 0.3 1 660 159 159 TYR CB C 35.258 0.3 1 661 159 159 TYR N N 119.364 0.3 1 662 160 160 THR H H 8.616 0.020 1 663 160 160 THR HA H 4.235 0.020 1 664 160 160 THR C C 175.752 0.3 1 665 160 160 THR CA C 67.552 0.3 1 666 160 160 THR N N 116.520 0.3 1 667 161 161 LEU H H 7.321 0.020 1 668 161 161 LEU HA H 3.884 0.020 1 669 161 161 LEU C C 177.752 0.3 1 670 161 161 LEU CA C 58.012 0.3 1 671 161 161 LEU CB C 40.284 0.3 1 672 161 161 LEU N N 121.861 0.3 1 673 162 162 VAL H H 7.681 0.020 1 674 162 162 VAL HA H 4.279 0.020 1 675 162 162 VAL C C 177.476 0.3 1 676 162 162 VAL CA C 67.633 0.3 1 677 162 162 VAL CB C 30.610 0.3 1 678 162 162 VAL N N 119.655 0.3 1 679 163 163 ARG H H 8.119 0.020 1 680 163 163 ARG C C 179.636 0.3 1 681 163 163 ARG CA C 60.950 0.3 1 682 163 163 ARG CB C 29.377 0.3 1 683 163 163 ARG N N 118.546 0.3 1 684 164 164 GLU H H 8.345 0.020 1 685 164 164 GLU HA H 4.030 0.020 1 686 164 164 GLU C C 179.626 0.3 1 687 164 164 GLU CA C 58.954 0.3 1 688 164 164 GLU CB C 30.195 0.3 1 689 164 164 GLU N N 119.214 0.3 1 690 165 165 ILE H H 8.415 0.020 1 691 165 165 ILE HA H 3.709 0.020 1 692 165 165 ILE C C 178.469 0.3 1 693 165 165 ILE CA C 66.204 0.3 1 694 165 165 ILE CB C 37.993 0.3 1 695 165 165 ILE N N 122.861 0.3 1 696 166 166 ARG H H 8.694 0.020 1 697 166 166 ARG HA H 4.030 0.020 1 698 166 166 ARG C C 178.989 0.3 1 699 166 166 ARG CA C 60.203 0.3 1 700 166 166 ARG CB C 30.589 0.3 1 701 166 166 ARG N N 119.679 0.3 1 702 167 167 LYS H H 7.847 0.020 1 703 167 167 LYS HA H 4.030 0.020 1 704 167 167 LYS C C 178.527 0.3 1 705 167 167 LYS CA C 59.027 0.3 1 706 167 167 LYS CB C 32.489 0.3 1 707 167 167 LYS N N 117.071 0.3 1 708 168 168 HIS H H 7.811 0.020 1 709 168 168 HIS HA H 4.455 0.020 1 710 168 168 HIS C C 176.622 0.3 1 711 168 168 HIS CA C 58.748 0.3 1 712 168 168 HIS CB C 30.019 0.3 1 713 168 168 HIS N N 117.996 0.3 1 714 169 169 LYS H H 8.067 0.020 1 715 169 169 LYS HA H 4.440 0.020 1 716 169 169 LYS C C 177.214 0.3 1 717 169 169 LYS CA C 57.718 0.3 1 718 169 169 LYS CB C 33.262 0.3 1 719 169 169 LYS N N 118.977 0.3 1 720 170 170 GLU H H 7.880 0.020 1 721 170 170 GLU HA H 4.776 0.020 1 722 170 170 GLU C C 175.743 0.3 1 723 170 170 GLU CA C 56.583 0.3 1 724 170 170 GLU CB C 29.986 0.3 1 725 170 170 GLU N N 119.702 0.3 1 726 171 171 LYS H H 7.641 0.020 1 727 171 171 LYS HA H 4.250 0.020 1 728 171 171 LYS CA C 58.213 0.3 1 729 171 171 LYS CB C 33.416 0.3 1 730 171 171 LYS N N 126.603 0.3 1 stop_ save_