data_28021 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of 1H, 15N nuclei of GDP-bound wildtype K-Ras ; _BMRB_accession_number 28021 _BMRB_flat_file_name bmr28021.str _Entry_type original _Submission_date 2019-09-27 _Accession_date 2019-09-27 _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" 264 "15N chemical shifts" 131 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-01 original BMRB . stop_ _Original_release_date 2019-09-27 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-GTP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label K-Ras $K-Ras GTP $entity_GTP Mg2+ $entity_MG 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common K-Ras _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 171 _Mol_residue_sequence ; GHMTEYKLVVVGAGGVGKSA 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 GLY 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_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_ 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $K-Ras 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 'recombinant technology' . Escherichia coli BL21(DE3) 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 0.35 mM '[U-100% 15N]' $entity_GTP 100 mM 'natural abundance' $entity_MG 15 mM 'natural abundance' EDTA 10 mM 'natural abundance' D2O 10 % '[U-100% 2H]' DSS 1 % 'natural abundance' NaCl 137 mM 'natural abundance' KCl 2.7 mM 'natural abundance' Na2HPO4 10 mM 'natural abundance' KH2PO4 1.8 mM 'natural abundance' NaN3 3 mM '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 _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM 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 0.00 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_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name K-Ras _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 8.256 0.020 1 2 3 3 MET N N 122.584 0.3 1 3 4 4 THR H H 8.617 0.020 1 4 4 4 THR HA H 3.899 0.020 1 5 4 4 THR N N 122.713 0.3 1 6 5 5 GLU H H 8.387 0.020 1 7 5 5 GLU HA H 3.899 0.020 1 8 5 5 GLU N N 126.858 0.3 1 9 6 6 TYR H H 8.741 0.020 1 10 6 6 TYR HA H 5.010 0.020 1 11 6 6 TYR N N 122.340 0.3 1 12 7 7 LYS H H 9.156 0.020 1 13 7 7 LYS HA H 4.937 0.020 1 14 7 7 LYS N N 123.762 0.3 1 15 8 8 LEU H H 9.282 0.020 1 16 8 8 LEU HA H 5.002 0.020 1 17 8 8 LEU N N 126.194 0.3 1 18 9 9 VAL H H 8.125 0.020 1 19 9 9 VAL N N 122.130 0.3 1 20 11 11 VAL H H 9.138 0.020 1 21 11 11 VAL HA H 4.586 0.020 1 22 11 11 VAL N N 120.217 0.3 1 23 12 12 GLY H H 7.745 0.020 1 24 12 12 GLY HA2 H 4.133 0.020 1 25 12 12 GLY HA3 H 4.133 0.020 1 26 12 12 GLY N N 108.224 0.3 1 27 14 14 GLY H H 8.436 0.020 1 28 14 14 GLY HA2 H 3.583 0.020 1 29 14 14 GLY HA3 H 3.583 0.020 1 30 14 14 GLY N N 105.460 0.3 1 31 16 16 VAL H H 7.397 0.020 1 32 16 16 VAL HA H 3.855 0.020 1 33 16 16 VAL N N 112.463 0.3 1 34 17 17 GLY H H 8.466 0.020 1 35 17 17 GLY HA2 H 4.646 0.020 2 36 17 17 GLY HA3 H 4.673 0.020 2 37 17 17 GLY N N 107.896 0.3 1 38 18 18 LYS H H 9.058 0.020 1 39 18 18 LYS HA H 4.227 0.020 1 40 18 18 LYS N N 122.973 0.3 1 41 19 19 SER H H 9.249 0.020 1 42 19 19 SER HA H 4.665 0.020 1 43 19 19 SER N N 120.471 0.3 1 44 20 20 ALA H H 9.828 0.020 1 45 20 20 ALA HA H 4.089 0.020 1 46 20 20 ALA HB H 1.295 0.020 1 47 20 20 ALA N N 125.924 0.3 1 48 21 21 LEU H H 8.915 0.020 1 49 21 21 LEU HA H 3.840 0.020 1 50 21 21 LEU N N 120.255 0.3 1 51 22 22 THR H H 7.698 0.020 1 52 22 22 THR N N 117.390 0.3 1 53 23 23 ILE H H 9.342 0.020 1 54 23 23 ILE HA H 3.891 0.020 1 55 23 23 ILE N N 121.532 0.3 1 56 25 25 LEU H H 7.630 0.020 1 57 25 25 LEU HA H 3.586 0.020 1 58 25 25 LEU HB2 H 1.662 0.020 1 59 25 25 LEU HB3 H 1.662 0.020 1 60 25 25 LEU HD1 H 0.896 0.020 1 61 25 25 LEU HD2 H 0.622 0.020 1 62 25 25 LEU N N 120.729 0.3 1 63 26 26 ILE H H 8.157 0.020 1 64 26 26 ILE N N 114.003 0.3 1 65 27 27 GLN H H 8.997 0.020 1 66 27 27 GLN HA H 4.248 0.020 1 67 27 27 GLN HB2 H 2.217 0.020 2 68 27 27 GLN HB3 H 2.265 0.020 2 69 27 27 GLN N N 116.517 0.3 1 70 28 28 ASN H H 8.073 0.020 1 71 28 28 ASN N N 116.834 0.3 1 72 29 29 HIS H H 6.695 0.020 1 73 29 29 HIS HA H 4.703 0.020 1 74 29 29 HIS N N 112.817 0.3 1 75 30 30 PHE H H 8.330 0.020 1 76 30 30 PHE N N 122.718 0.3 1 77 31 31 VAL H H 7.729 0.020 1 78 31 31 VAL HA H 4.659 0.020 1 79 31 31 VAL N N 128.676 0.3 1 80 34 34 TYR H H 8.882 0.020 1 81 34 34 TYR HA H 4.673 0.020 1 82 34 34 TYR N N 127.038 0.3 1 83 37 37 THR H H 9.677 0.020 1 84 37 37 THR HA H 4.484 0.020 1 85 37 37 THR N N 114.289 0.3 1 86 41 41 SER H H 8.189 0.020 1 87 41 41 SER N N 114.381 0.3 1 88 42 42 TYR H H 9.100 0.020 1 89 42 42 TYR HA H 5.361 0.020 1 90 42 42 TYR N N 121.487 0.3 1 91 43 43 ARG H H 8.610 0.020 1 92 43 43 ARG HA H 4.645 0.020 1 93 43 43 ARG N N 120.568 0.3 1 94 44 44 LYS H H 8.702 0.020 1 95 44 44 LYS HA H 5.654 0.020 1 96 44 44 LYS N N 122.786 0.3 1 97 45 45 GLN H H 8.916 0.020 1 98 45 45 GLN HA H 4.392 0.020 1 99 45 45 GLN N N 129.351 0.3 1 100 46 46 VAL H H 9.065 0.020 1 101 46 46 VAL HA H 5.200 0.020 1 102 46 46 VAL N N 121.759 0.3 1 103 47 47 VAL H H 8.169 0.020 1 104 47 47 VAL N N 122.544 0.3 1 105 48 48 ILE H H 8.368 0.020 1 106 48 48 ILE HA H 4.542 0.020 1 107 48 48 ILE N N 126.095 0.3 1 108 49 49 ASP H H 9.569 0.020 1 109 49 49 ASP HA H 4.659 0.020 1 110 49 49 ASP N N 130.304 0.3 1 111 50 50 GLY H H 8.328 0.020 1 112 50 50 GLY HA2 H 4.036 0.020 2 113 50 50 GLY HA3 H 3.328 0.020 2 114 50 50 GLY N N 103.465 0.3 1 115 51 51 GLU H H 7.728 0.020 1 116 51 51 GLU HA H 4.496 0.020 1 117 51 51 GLU HB2 H 1.800 0.020 2 118 51 51 GLU HB3 H 2.034 0.020 2 119 51 51 GLU N N 122.669 0.3 1 120 52 52 THR H H 9.071 0.020 1 121 52 52 THR HA H 4.567 0.020 1 122 52 52 THR N N 125.632 0.3 1 123 53 53 CYS H H 9.392 0.020 1 124 53 53 CYS HA H 4.485 0.020 1 125 53 53 CYS N N 125.262 0.3 1 126 54 54 LEU H H 8.856 0.020 1 127 54 54 LEU HA H 5.010 0.020 1 128 54 54 LEU N N 122.985 0.3 1 129 55 55 LEU H H 9.178 0.020 1 130 55 55 LEU HA H 4.732 0.020 1 131 55 55 LEU N N 123.849 0.3 1 132 76 76 THR H H 7.591 0.020 1 133 76 76 THR HA H 4.101 0.020 1 134 76 76 THR N N 108.420 0.3 1 135 77 77 GLY H H 7.831 0.020 1 136 77 77 GLY HA2 H 3.454 0.020 2 137 77 77 GLY HA3 H 3.083 0.020 2 138 77 77 GLY N N 107.762 0.3 1 139 78 78 GLU H H 8.597 0.020 1 140 78 78 GLU HA H 4.601 0.020 1 141 78 78 GLU N N 120.594 0.3 1 142 79 79 GLY H H 7.225 0.020 1 143 79 79 GLY HA2 H 3.036 0.020 1 144 79 79 GLY HA3 H 3.036 0.020 1 145 79 79 GLY N N 101.063 0.3 1 146 80 80 PHE H H 8.176 0.020 1 147 80 80 PHE HA H 4.645 0.020 1 148 80 80 PHE N N 120.918 0.3 1 149 81 81 LEU H H 9.271 0.020 1 150 81 81 LEU HA H 5.339 0.020 1 151 81 81 LEU N N 128.091 0.3 1 152 82 82 CYS H H 8.820 0.020 1 153 82 82 CYS HA H 4.528 0.020 1 154 82 82 CYS N N 125.120 0.3 1 155 83 83 VAL H H 9.142 0.020 1 156 83 83 VAL HA H 4.615 0.020 1 157 83 83 VAL N N 126.223 0.3 1 158 84 84 PHE H H 9.300 0.020 1 159 84 84 PHE HA H 4.820 0.020 1 160 84 84 PHE N N 123.734 0.3 1 161 85 85 ALA H H 8.765 0.020 1 162 85 85 ALA HA H 3.899 0.020 1 163 85 85 ALA N N 121.506 0.3 1 164 86 86 ILE H H 8.558 0.020 1 165 86 86 ILE HA H 4.820 0.020 1 166 86 86 ILE N N 113.573 0.3 1 167 87 87 ASN H H 7.913 0.020 1 168 87 87 ASN HA H 4.630 0.020 1 169 87 87 ASN N N 117.032 0.3 1 170 88 88 ASN H H 7.886 0.020 1 171 88 88 ASN HA H 4.674 0.020 1 172 88 88 ASN N N 119.040 0.3 1 173 90 90 LYS H H 8.463 0.020 1 174 90 90 LYS HA H 4.060 0.020 1 175 90 90 LYS N N 124.182 0.3 1 176 91 91 SER H H 7.991 0.020 1 177 91 91 SER HA H 4.250 0.020 1 178 91 91 SER N N 114.539 0.3 1 179 92 92 PHE H H 7.471 0.020 1 180 92 92 PHE HA H 3.957 0.020 1 181 92 92 PHE N N 125.042 0.3 1 182 93 93 GLU H H 8.357 0.020 1 183 93 93 GLU HA H 3.665 0.020 1 184 93 93 GLU N N 121.682 0.3 1 185 94 94 ASP H H 8.639 0.020 1 186 94 94 ASP HA H 4.206 0.020 1 187 94 94 ASP N N 117.382 0.3 1 188 95 95 ILE H H 7.574 0.020 1 189 95 95 ILE HA H 3.826 0.020 1 190 95 95 ILE N N 120.154 0.3 1 191 96 96 HIS H H 7.631 0.020 1 192 96 96 HIS HA H 4.776 0.020 1 193 96 96 HIS N N 117.441 0.3 1 194 97 97 HIS H H 7.120 0.020 1 195 97 97 HIS HA H 4.674 0.020 1 196 97 97 HIS N N 116.595 0.3 1 197 98 98 TYR H H 7.723 0.020 1 198 98 98 TYR HA H 3.826 0.020 1 199 98 98 TYR N N 119.108 0.3 1 200 99 99 ARG H H 8.481 0.020 1 201 99 99 ARG N N 118.177 0.3 1 202 100 100 GLU H H 8.027 0.020 1 203 100 100 GLU N N 116.772 0.3 1 204 101 101 GLN H H 7.863 0.020 1 205 101 101 GLN N N 120.195 0.3 1 206 103 103 LYS H H 7.834 0.020 1 207 103 103 LYS HA H 3.870 0.020 1 208 103 103 LYS N N 117.045 0.3 1 209 104 104 ARG H H 7.730 0.020 1 210 104 104 ARG HA H 3.899 0.020 1 211 104 104 ARG N N 118.421 0.3 1 212 106 106 LYS H H 8.189 0.020 1 213 106 106 LYS N N 116.113 0.3 1 214 107 107 ASP H H 7.944 0.020 1 215 107 107 ASP HA H 4.177 0.020 1 216 107 107 ASP N N 121.000 0.3 1 217 108 108 SER H H 7.626 0.020 1 218 108 108 SER HA H 4.162 0.020 1 219 108 108 SER N N 109.382 0.3 1 220 109 109 GLU H H 8.460 0.020 1 221 109 109 GLU HA H 4.659 0.020 1 222 109 109 GLU N N 121.369 0.3 1 223 110 110 ASP H H 8.389 0.020 1 224 110 110 ASP HA H 4.133 0.020 1 225 110 110 ASP N N 120.581 0.3 1 226 111 111 VAL H H 7.623 0.020 1 227 111 111 VAL HA H 4.703 0.020 1 228 111 111 VAL N N 121.879 0.3 1 229 113 113 MET H H 8.329 0.020 1 230 113 113 MET HA H 4.250 0.020 1 231 113 113 MET N N 123.092 0.3 1 232 115 115 LEU H H 8.994 0.020 1 233 115 115 LEU HA H 4.201 0.020 1 234 115 115 LEU N N 129.056 0.3 1 235 116 116 VAL H H 9.271 0.020 1 236 116 116 VAL HA H 4.731 0.020 1 237 116 116 VAL N N 128.123 0.3 1 238 117 117 GLY H H 8.228 0.020 1 239 117 117 GLY HA2 H 5.054 0.020 1 240 117 117 GLY HA3 H 5.054 0.020 1 241 117 117 GLY N N 113.451 0.3 1 242 118 118 ASN H H 8.805 0.020 1 243 118 118 ASN HA H 4.674 0.020 1 244 118 118 ASN N N 121.557 0.3 1 245 119 119 LYS H H 7.318 0.020 1 246 119 119 LYS HA H 4.674 0.020 1 247 119 119 LYS N N 112.101 0.3 1 248 120 120 CYS H H 8.610 0.020 1 249 120 120 CYS HA H 4.688 0.020 1 250 120 120 CYS N N 113.846 0.3 1 251 121 121 ASP H H 8.596 0.020 1 252 121 121 ASP HA H 3.870 0.020 1 253 121 121 ASP N N 116.639 0.3 1 254 122 122 LEU H H 7.820 0.020 1 255 122 122 LEU HA H 4.264 0.020 1 256 122 122 LEU N N 121.510 0.3 1 257 124 124 SER H H 7.303 0.020 1 258 124 124 SER HA H 3.709 0.020 1 259 124 124 SER N N 113.280 0.3 1 260 125 125 ARG H H 7.838 0.020 1 261 125 125 ARG HA H 4.381 0.020 1 262 125 125 ARG N N 120.250 0.3 1 263 126 126 THR H H 9.128 0.020 1 264 126 126 THR HA H 4.425 0.020 1 265 126 126 THR N N 114.808 0.3 1 266 127 127 VAL H H 7.599 0.020 1 267 127 127 VAL HA H 3.899 0.020 1 268 127 127 VAL N N 124.242 0.3 1 269 128 128 ASP H H 8.626 0.020 1 270 128 128 ASP HA H 3.855 0.020 1 271 128 128 ASP N N 128.371 0.3 1 272 129 129 THR H H 8.766 0.020 1 273 129 129 THR HA H 4.425 0.020 1 274 129 129 THR N N 121.555 0.3 1 275 130 130 LYS H H 8.435 0.020 1 276 130 130 LYS HA H 3.884 0.020 1 277 130 130 LYS N N 120.329 0.3 1 278 131 131 GLN H H 7.339 0.020 1 279 131 131 GLN HA H 3.884 0.020 1 280 131 131 GLN N N 117.532 0.3 1 281 132 132 ALA H H 7.119 0.020 1 282 132 132 ALA HA H 3.840 0.020 1 283 132 132 ALA N N 122.505 0.3 1 284 133 133 GLN H H 8.460 0.020 1 285 133 133 GLN HA H 3.826 0.020 1 286 133 133 GLN N N 118.053 0.3 1 287 134 134 ASP H H 8.532 0.020 1 288 134 134 ASP HA H 4.206 0.020 1 289 134 134 ASP N N 120.376 0.3 1 290 135 135 LEU H H 7.541 0.020 1 291 135 135 LEU HA H 3.738 0.020 1 292 135 135 LEU N N 123.576 0.3 1 293 136 136 ALA H H 8.266 0.020 1 294 136 136 ALA HA H 3.694 0.020 1 295 136 136 ALA N N 121.534 0.3 1 296 137 137 ARG H H 8.482 0.020 1 297 137 137 ARG HA H 4.133 0.020 1 298 137 137 ARG N N 118.239 0.3 1 299 138 138 SER H H 7.967 0.020 1 300 138 138 SER HA H 3.811 0.020 1 301 138 138 SER N N 117.756 0.3 1 302 139 139 TYR H H 7.710 0.020 1 303 139 139 TYR HA H 4.718 0.020 1 304 139 139 TYR N N 119.871 0.3 1 305 140 140 GLY H H 8.332 0.020 1 306 140 140 GLY HA2 H 4.014 0.020 2 307 140 140 GLY HA3 H 3.985 0.020 2 308 140 140 GLY N N 110.904 0.3 1 309 141 141 ILE H H 8.056 0.020 1 310 141 141 ILE N N 112.827 0.3 1 311 143 143 PHE H H 8.309 0.020 1 312 143 143 PHE HA H 4.557 0.020 1 313 143 143 PHE N N 120.318 0.3 1 314 144 144 ILE H H 8.411 0.020 1 315 144 144 ILE HA H 6.005 0.020 1 316 144 144 ILE N N 129.921 0.3 1 317 145 145 GLU H H 7.834 0.020 1 318 145 145 GLU HA H 3.767 0.020 1 319 145 145 GLU N N 125.261 0.3 1 320 146 146 THR H H 8.836 0.020 1 321 146 146 THR HA H 4.564 0.020 1 322 146 146 THR N N 112.592 0.3 1 323 147 147 SER H H 8.699 0.020 1 324 147 147 SER HA H 4.880 0.020 1 325 147 147 SER N N 112.288 0.3 1 326 148 148 ALA H H 9.175 0.020 1 327 148 148 ALA HA H 4.732 0.020 1 328 148 148 ALA N N 132.271 0.3 1 329 149 149 LYS H H 7.018 0.020 1 330 149 149 LYS HA H 3.811 0.020 1 331 149 149 LYS N N 116.311 0.3 1 332 150 150 THR H H 7.612 0.020 1 333 150 150 THR HA H 3.915 0.020 1 334 150 150 THR N N 106.106 0.3 1 335 151 151 ARG H H 7.727 0.020 1 336 151 151 ARG N N 119.733 0.3 1 337 152 152 GLN H H 7.816 0.020 1 338 152 152 GLN HA H 3.913 0.020 1 339 152 152 GLN N N 124.231 0.3 1 340 153 153 GLY H H 8.958 0.020 1 341 153 153 GLY HA2 H 3.971 0.020 2 342 153 153 GLY HA3 H 3.946 0.020 2 343 153 153 GLY N N 115.368 0.3 1 344 154 154 VAL H H 7.008 0.020 1 345 154 154 VAL HA H 3.709 0.020 1 346 154 154 VAL N N 120.412 0.3 1 347 155 155 ASP H H 7.917 0.020 1 348 155 155 ASP HA H 3.709 0.020 1 349 155 155 ASP N N 117.032 0.3 1 350 156 156 ASP H H 8.067 0.020 1 351 156 156 ASP N N 116.225 0.3 1 352 157 157 ALA H H 8.631 0.020 1 353 157 157 ALA HA H 3.636 0.020 1 354 157 157 ALA N N 124.730 0.3 1 355 158 158 PHE H H 7.225 0.020 1 356 158 158 PHE HA H 3.709 0.020 1 357 158 158 PHE N N 112.876 0.3 1 358 159 159 TYR H H 9.489 0.020 1 359 159 159 TYR HA H 4.145 0.020 1 360 159 159 TYR N N 119.415 0.3 1 361 160 160 THR H H 8.610 0.020 1 362 160 160 THR HA H 4.206 0.020 1 363 160 160 THR N N 116.510 0.3 1 364 161 161 LEU H H 7.323 0.020 1 365 161 161 LEU HA H 3.767 0.020 1 366 161 161 LEU N N 121.909 0.3 1 367 162 162 VAL H H 7.672 0.020 1 368 162 162 VAL HA H 4.133 0.020 1 369 162 162 VAL N N 119.700 0.3 1 370 163 163 ARG H H 8.122 0.020 1 371 163 163 ARG N N 118.576 0.3 1 372 164 164 GLU H H 8.338 0.020 1 373 164 164 GLU HA H 3.928 0.020 1 374 164 164 GLU N N 119.419 0.3 1 375 165 165 ILE H H 8.408 0.020 1 376 165 165 ILE HA H 3.943 0.020 1 377 165 165 ILE N N 122.838 0.3 1 378 166 166 ARG H H 8.692 0.020 1 379 166 166 ARG HA H 3.899 0.020 1 380 166 166 ARG N N 119.711 0.3 1 381 167 167 LYS H H 7.832 0.020 1 382 167 167 LYS HA H 3.884 0.020 1 383 167 167 LYS N N 117.071 0.3 1 384 168 168 HIS H H 7.805 0.020 1 385 168 168 HIS HA H 4.455 0.020 1 386 168 168 HIS N N 118.457 0.3 1 387 169 169 LYS H H 8.086 0.020 1 388 169 169 LYS HA H 4.440 0.020 1 389 169 169 LYS N N 118.735 0.3 1 390 170 170 GLU H H 7.845 0.020 1 391 170 170 GLU HA H 4.674 0.020 1 392 170 170 GLU N N 119.558 0.3 1 393 171 171 LYS H H 7.607 0.020 1 394 171 171 LYS HA H 4.104 0.020 1 395 171 171 LYS N N 126.616 0.3 1 stop_ save_