data_28022 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of 1H, 15N nuclei of GDP-bound K-Ras-G12D mutant ; _BMRB_accession_number 28022 _BMRB_flat_file_name bmr28022.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" 258 "15N chemical shifts" 129 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-G12D-GTP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label K-Ras-G12D $K-Ras-G12D 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-G12D _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common K-Ras-G12D _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 171 _Mol_residue_sequence ; GHMTEYKLVVVGADGVGKSA LTIQLIQNHFVDEYDPTIED SYRKQVVIDGETCLLDILDT AGQEEYSAMRDQYMRTGEGF LCVFAINNTKSFEDIHHYRE QIKRVKDSEDVPMVLVGNKC DLPSRTVDTKQAQDLARSYG IPFIETSAKTRQGVDDAFYT LVREIRKHKEK ; loop_ _Residue_seq_code _Residue_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 ASP 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-G12D 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-G12D '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-G12D 0.4 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-G12D _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 N N 122.729 0.3 1 3 4 4 THR H H 8.642 0.020 1 4 4 4 THR HA H 3.899 0.020 1 5 4 4 THR N N 122.801 0.3 1 6 5 5 GLU H H 8.398 0.020 1 7 5 5 GLU HA H 4.016 0.020 1 8 5 5 GLU N N 126.885 0.3 1 9 6 6 TYR H H 8.736 0.020 1 10 6 6 TYR HA H 5.259 0.020 1 11 6 6 TYR N N 122.358 0.3 1 12 7 7 LYS H H 9.163 0.020 1 13 7 7 LYS HA H 5.054 0.020 1 14 7 7 LYS N N 123.788 0.3 1 15 8 8 LEU H H 9.258 0.020 1 16 8 8 LEU HA H 5.127 0.020 1 17 8 8 LEU N N 126.167 0.3 1 18 9 9 VAL H H 8.143 0.020 1 19 9 9 VAL N N 122.207 0.3 1 20 11 11 VAL H H 9.136 0.020 1 21 11 11 VAL HA H 4.703 0.020 1 22 11 11 VAL N N 120.234 0.3 1 23 12 12 GLY H H 7.823 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 108.301 0.3 1 27 15 15 GLY H H 8.803 0.020 1 28 15 15 GLY N N 114.693 0.3 1 29 16 16 VAL H H 7.418 0.020 1 30 16 16 VAL HA H 3.943 0.020 1 31 16 16 VAL N N 112.473 0.3 1 32 17 17 GLY H H 8.454 0.020 1 33 17 17 GLY HA2 H 4.732 0.020 2 34 17 17 GLY HA3 H 4.805 0.020 2 35 17 17 GLY N N 107.808 0.3 1 36 18 18 LYS H H 9.061 0.020 1 37 18 18 LYS HA H 4.367 0.020 1 38 18 18 LYS N N 122.926 0.3 1 39 19 19 SER H H 9.235 0.020 1 40 19 19 SER HA H 4.812 0.020 1 41 19 19 SER N N 120.561 0.3 1 42 20 20 ALA H H 9.826 0.020 1 43 20 20 ALA HA H 4.162 0.020 1 44 20 20 ALA HB H 1.397 0.020 1 45 20 20 ALA N N 125.946 0.3 1 46 21 21 LEU H H 8.936 0.020 1 47 21 21 LEU HA H 3.913 0.020 1 48 21 21 LEU N N 120.304 0.3 1 49 22 22 THR H H 7.687 0.020 1 50 22 22 THR HA H 4.396 0.020 1 51 22 22 THR N N 117.417 0.3 1 52 23 23 ILE H H 9.329 0.020 1 53 23 23 ILE HA H 4.045 0.020 1 54 23 23 ILE N N 121.478 0.3 1 55 25 25 LEU H H 7.629 0.020 1 56 25 25 LEU HA H 3.703 0.020 1 57 25 25 LEU HB2 H 1.662 0.020 1 58 25 25 LEU HB3 H 1.662 0.020 1 59 25 25 LEU HD1 H 0.896 0.020 1 60 25 25 LEU HD2 H 0.622 0.020 1 61 25 25 LEU N N 120.727 0.3 1 62 26 26 ILE H H 8.165 0.020 1 63 26 26 ILE N N 113.984 0.3 1 64 27 27 GLN H H 9.000 0.020 1 65 27 27 GLN HA H 4.584 0.020 1 66 27 27 GLN HB2 H 2.217 0.020 2 67 27 27 GLN HB3 H 2.265 0.020 2 68 27 27 GLN N N 116.455 0.3 1 69 28 28 ASN H H 8.072 0.020 1 70 28 28 ASN N N 116.943 0.3 1 71 29 29 HIS H H 6.698 0.020 1 72 29 29 HIS HA H 4.805 0.020 1 73 29 29 HIS N N 112.424 0.3 1 74 30 30 PHE H H 8.422 0.020 1 75 30 30 PHE N N 122.736 0.3 1 76 31 31 VAL H H 7.761 0.020 1 77 31 31 VAL HA H 4.776 0.020 1 78 31 31 VAL N N 128.973 0.3 1 79 34 34 TYR H H 8.896 0.020 1 80 34 34 TYR HA H 4.820 0.020 1 81 34 34 TYR N N 127.102 0.3 1 82 37 37 THR H H 9.710 0.020 1 83 37 37 THR HA H 4.601 0.020 1 84 37 37 THR N N 114.518 0.3 1 85 41 41 SER H H 8.205 0.020 1 86 41 41 SER N N 114.465 0.3 1 87 42 42 TYR H H 9.100 0.020 1 88 42 42 TYR HA H 5.463 0.020 1 89 42 42 TYR N N 121.610 0.3 1 90 43 43 ARG H H 8.624 0.020 1 91 43 43 ARG HA H 4.747 0.020 1 92 43 43 ARG N N 120.509 0.3 1 93 44 44 LYS H H 8.710 0.020 1 94 44 44 LYS HA H 4.440 0.020 1 95 44 44 LYS N N 122.759 0.3 1 96 45 45 GLN H H 8.928 0.020 1 97 45 45 GLN HA H 4.513 0.020 1 98 45 45 GLN N N 129.322 0.3 1 99 46 46 VAL H H 9.066 0.020 1 100 46 46 VAL HA H 5.361 0.020 1 101 46 46 VAL N N 121.708 0.3 1 102 47 47 VAL H H 8.177 0.020 1 103 47 47 VAL N N 122.560 0.3 1 104 48 48 ILE H H 8.380 0.020 1 105 48 48 ILE HA H 4.630 0.020 1 106 48 48 ILE N N 126.112 0.3 1 107 49 49 ASP H H 9.574 0.020 1 108 49 49 ASP HA H 4.776 0.020 1 109 49 49 ASP N N 130.306 0.3 1 110 50 50 GLY H H 8.343 0.020 1 111 50 50 GLY HA2 H 4.163 0.020 2 112 50 50 GLY HA3 H 3.431 0.020 2 113 50 50 GLY N N 103.465 0.3 1 114 51 51 GLU H H 7.737 0.020 1 115 51 51 GLU HA H 4.613 0.020 1 116 51 51 GLU HB2 H 1.800 0.020 2 117 51 51 GLU HB3 H 2.034 0.020 2 118 51 51 GLU N N 122.668 0.3 1 119 52 52 THR H H 9.076 0.020 1 120 52 52 THR HA H 4.659 0.020 1 121 52 52 THR N N 125.632 0.3 1 122 53 53 CYS H H 9.396 0.020 1 123 53 53 CYS HA H 4.586 0.020 1 124 53 53 CYS N N 125.294 0.3 1 125 54 54 LEU H H 8.864 0.020 1 126 54 54 LEU HA H 5.171 0.020 1 127 54 54 LEU N N 122.963 0.3 1 128 55 55 LEU H H 9.193 0.020 1 129 55 55 LEU HA H 4.908 0.020 1 130 55 55 LEU N N 123.876 0.3 1 131 76 76 THR H H 7.534 0.020 1 132 76 76 THR HA H 4.189 0.020 1 133 76 76 THR N N 108.369 0.3 1 134 77 77 GLY H H 7.888 0.020 1 135 77 77 GLY HA2 H 3.560 0.020 2 136 77 77 GLY HA3 H 3.195 0.020 2 137 77 77 GLY N N 107.774 0.3 1 138 78 78 GLU H H 8.550 0.020 1 139 78 78 GLU HA H 4.455 0.020 1 140 78 78 GLU N N 120.416 0.3 1 141 79 79 GLY H H 7.225 0.020 1 142 79 79 GLY HA2 H 3.138 0.020 1 143 79 79 GLY HA3 H 3.138 0.020 1 144 79 79 GLY N N 101.098 0.3 1 145 80 80 PHE H H 8.177 0.020 1 146 80 80 PHE HA H 4.937 0.020 1 147 80 80 PHE N N 120.993 0.3 1 148 81 81 LEU H H 9.307 0.020 1 149 81 81 LEU HA H 5.434 0.020 1 150 81 81 LEU N N 128.193 0.3 1 151 82 82 CYS H H 8.842 0.020 1 152 82 82 CYS HA H 4.659 0.020 1 153 82 82 CYS N N 125.181 0.3 1 154 83 83 VAL H H 9.187 0.020 1 155 83 83 VAL HA H 4.732 0.020 1 156 83 83 VAL N N 126.259 0.3 1 157 84 84 PHE H H 9.286 0.020 1 158 84 84 PHE HA H 4.937 0.020 1 159 84 84 PHE N N 123.696 0.3 1 160 85 85 ALA H H 8.778 0.020 1 161 85 85 ALA HA H 3.987 0.020 1 162 85 85 ALA N N 121.527 0.3 1 163 86 86 ILE H H 8.542 0.020 1 164 86 86 ILE HA H 5.054 0.020 1 165 86 86 ILE N N 113.461 0.3 1 166 87 87 ASN H H 7.927 0.020 1 167 87 87 ASN HA H 3.826 0.020 1 168 87 87 ASN N N 117.134 0.3 1 169 88 88 ASN H H 7.882 0.020 1 170 88 88 ASN HA H 4.805 0.020 1 171 88 88 ASN N N 119.246 0.3 1 172 90 90 LYS H H 8.487 0.020 1 173 90 90 LYS HA H 4.177 0.020 1 174 90 90 LYS N N 124.507 0.3 1 175 91 91 SER H H 8.052 0.020 1 176 91 91 SER HA H 4.250 0.020 1 177 91 91 SER N N 114.561 0.3 1 178 92 92 PHE H H 7.505 0.020 1 179 92 92 PHE HA H 4.074 0.020 1 180 92 92 PHE N N 125.104 0.3 1 181 93 93 GLU H H 8.360 0.020 1 182 93 93 GLU N N 121.684 0.3 1 183 94 94 ASP H H 8.687 0.020 1 184 94 94 ASP N N 117.678 0.3 1 185 95 95 ILE H H 7.591 0.020 1 186 95 95 ILE HA H 3.987 0.020 1 187 95 95 ILE N N 120.035 0.3 1 188 96 96 HIS H H 7.724 0.020 1 189 96 96 HIS HA H 4.776 0.020 1 190 96 96 HIS N N 117.403 0.3 1 191 97 97 HIS H H 7.166 0.020 1 192 97 97 HIS HA H 4.206 0.020 1 193 97 97 HIS N N 116.459 0.3 1 194 98 98 TYR H H 7.843 0.020 1 195 98 98 TYR HA H 3.987 0.020 1 196 98 98 TYR N N 119.199 0.3 1 197 99 99 ARG H H 8.474 0.020 1 198 99 99 ARG HA H 3.987 0.020 1 199 99 99 ARG N N 118.069 0.3 1 200 100 100 GLU H H 8.025 0.020 1 201 100 100 GLU HA H 3.767 0.020 1 202 100 100 GLU N N 116.493 0.3 1 203 106 106 LYS H H 8.217 0.020 1 204 106 106 LYS N N 116.005 0.3 1 205 107 107 ASP H H 7.948 0.020 1 206 107 107 ASP HA H 4.279 0.020 1 207 107 107 ASP N N 121.025 0.3 1 208 108 108 SER H H 7.642 0.020 1 209 108 108 SER HA H 4.294 0.020 1 210 108 108 SER N N 109.372 0.3 1 211 109 109 GLU H H 8.478 0.020 1 212 109 109 GLU HA H 4.776 0.020 1 213 109 109 GLU N N 121.450 0.3 1 214 110 110 ASP H H 8.405 0.020 1 215 110 110 ASP HA H 4.001 0.020 1 216 110 110 ASP N N 120.666 0.3 1 217 111 111 VAL H H 7.634 0.020 1 218 111 111 VAL HA H 4.835 0.020 1 219 111 111 VAL N N 122.005 0.3 1 220 113 113 MET H H 8.340 0.020 1 221 113 113 MET HA H 4.440 0.020 1 222 113 113 MET N N 123.063 0.3 1 223 114 114 VAL H H 8.086 0.020 1 224 114 114 VAL N N 118.324 0.3 1 225 115 115 LEU H H 9.006 0.020 1 226 115 115 LEU HA H 4.323 0.020 1 227 115 115 LEU N N 129.103 0.3 1 228 116 116 VAL H H 9.300 0.020 1 229 116 116 VAL HA H 4.879 0.020 1 230 116 116 VAL N N 128.200 0.3 1 231 117 117 GLY H H 8.227 0.020 1 232 117 117 GLY HA2 H 5.054 0.020 1 233 117 117 GLY HA3 H 5.054 0.020 1 234 117 117 GLY N N 113.395 0.3 1 235 118 118 ASN H H 8.839 0.020 1 236 118 118 ASN HA H 4.762 0.020 1 237 118 118 ASN N N 121.538 0.3 1 238 119 119 LYS H H 7.330 0.020 1 239 119 119 LYS HA H 4.776 0.020 1 240 119 119 LYS N N 112.101 0.3 1 241 120 120 CYS H H 8.625 0.020 1 242 120 120 CYS HA H 4.221 0.020 1 243 120 120 CYS N N 113.797 0.3 1 244 121 121 ASP H H 8.609 0.020 1 245 121 121 ASP HA H 3.928 0.020 1 246 121 121 ASP N N 116.589 0.3 1 247 122 122 LEU H H 7.833 0.020 1 248 122 122 LEU HA H 4.440 0.020 1 249 122 122 LEU N N 121.556 0.3 1 250 124 124 SER H H 7.312 0.020 1 251 124 124 SER HA H 3.826 0.020 1 252 124 124 SER N N 113.233 0.3 1 253 125 125 ARG H H 7.873 0.020 1 254 125 125 ARG HA H 4.294 0.020 1 255 125 125 ARG N N 120.342 0.3 1 256 126 126 THR H H 9.130 0.020 1 257 126 126 THR HA H 4.996 0.020 1 258 126 126 THR N N 114.710 0.3 1 259 127 127 VAL H H 7.614 0.020 1 260 127 127 VAL HA H 4.045 0.020 1 261 127 127 VAL N N 124.295 0.3 1 262 128 128 ASP H H 8.632 0.020 1 263 128 128 ASP HA H 3.972 0.020 1 264 128 128 ASP N N 128.376 0.3 1 265 129 129 THR H H 8.778 0.020 1 266 129 129 THR HA H 4.542 0.020 1 267 129 129 THR N N 121.502 0.3 1 268 130 130 LYS H H 8.441 0.020 1 269 130 130 LYS HA H 3.987 0.020 1 270 130 130 LYS N N 120.331 0.3 1 271 131 131 GLN H H 7.345 0.020 1 272 131 131 GLN HA H 4.016 0.020 1 273 131 131 GLN N N 117.580 0.3 1 274 132 132 ALA H H 7.134 0.020 1 275 132 132 ALA HA H 3.899 0.020 1 276 132 132 ALA N N 122.510 0.3 1 277 133 133 GLN H H 8.470 0.020 1 278 133 133 GLN HA H 3.709 0.020 1 279 133 133 GLN N N 118.045 0.3 1 280 134 134 ASP H H 8.546 0.020 1 281 134 134 ASP HA H 4.323 0.020 1 282 134 134 ASP N N 120.385 0.3 1 283 135 135 LEU H H 7.546 0.020 1 284 135 135 LEU HA H 3.855 0.020 1 285 135 135 LEU N N 123.581 0.3 1 286 136 136 ALA H H 8.266 0.020 1 287 136 136 ALA HA H 3.811 0.020 1 288 136 136 ALA N N 121.512 0.3 1 289 137 137 ARG H H 8.492 0.020 1 290 137 137 ARG HA H 4.221 0.020 1 291 137 137 ARG N N 118.209 0.3 1 292 138 138 SER H H 7.985 0.020 1 293 138 138 SER HA H 4.206 0.020 1 294 138 138 SER N N 117.747 0.3 1 295 139 139 TYR H H 7.732 0.020 1 296 139 139 TYR HA H 4.835 0.020 1 297 139 139 TYR N N 119.856 0.3 1 298 140 140 GLY H H 8.340 0.020 1 299 140 140 GLY HA2 H 4.104 0.020 1 300 140 140 GLY HA3 H 4.104 0.020 1 301 140 140 GLY N N 110.929 0.3 1 302 141 141 ILE H H 8.074 0.020 1 303 141 141 ILE N N 112.848 0.3 1 304 143 143 PHE H H 8.325 0.020 1 305 143 143 PHE HA H 4.645 0.020 1 306 143 143 PHE N N 120.277 0.3 1 307 144 144 ILE H H 8.432 0.020 1 308 144 144 ILE HA H 3.899 0.020 1 309 144 144 ILE N N 129.954 0.3 1 310 145 145 GLU H H 7.842 0.020 1 311 145 145 GLU HA H 3.884 0.020 1 312 145 145 GLU N N 125.266 0.3 1 313 146 146 THR H H 8.846 0.020 1 314 146 146 THR HA H 4.703 0.020 1 315 146 146 THR N N 112.608 0.3 1 316 147 147 SER H H 8.703 0.020 1 317 147 147 SER HA H 4.981 0.020 1 318 147 147 SER N N 112.321 0.3 1 319 148 148 ALA H H 9.181 0.020 1 320 148 148 ALA HA H 4.849 0.020 1 321 148 148 ALA N N 132.266 0.3 1 322 149 149 LYS H H 7.024 0.020 1 323 149 149 LYS HA H 4.016 0.020 1 324 149 149 LYS N N 116.343 0.3 1 325 150 150 THR H H 7.617 0.020 1 326 150 150 THR HA H 4.030 0.020 1 327 150 150 THR N N 106.152 0.3 1 328 151 151 ARG H H 7.742 0.020 1 329 151 151 ARG N N 119.737 0.3 1 330 152 152 GLN H H 7.823 0.020 1 331 152 152 GLN HA H 4.030 0.020 1 332 152 152 GLN N N 124.234 0.3 1 333 153 153 GLY H H 8.966 0.020 1 334 153 153 GLY HA2 H 4.074 0.020 2 335 153 153 GLY HA3 H 4.001 0.020 2 336 153 153 GLY N N 115.364 0.3 1 337 154 154 VAL H H 7.015 0.020 1 338 154 154 VAL HA H 3.899 0.020 1 339 154 154 VAL N N 120.423 0.3 1 340 155 155 ASP H H 7.976 0.020 1 341 155 155 ASP HA H 3.855 0.020 1 342 155 155 ASP N N 117.142 0.3 1 343 156 156 ASP H H 8.083 0.020 1 344 156 156 ASP N N 116.276 0.3 1 345 157 157 ALA H H 8.641 0.020 1 346 157 157 ALA HA H 3.753 0.020 1 347 157 157 ALA N N 124.749 0.3 1 348 158 158 PHE H H 7.242 0.020 1 349 158 158 PHE HA H 3.855 0.020 1 350 158 158 PHE N N 112.920 0.3 1 351 159 159 TYR H H 9.494 0.020 1 352 159 159 TYR HA H 4.221 0.020 1 353 159 159 TYR N N 119.384 0.3 1 354 160 160 THR H H 8.614 0.020 1 355 160 160 THR HA H 4.235 0.020 1 356 160 160 THR N N 116.550 0.3 1 357 161 161 LEU H H 7.333 0.020 1 358 161 161 LEU HA H 3.884 0.020 1 359 161 161 LEU N N 121.915 0.3 1 360 162 162 VAL H H 7.679 0.020 1 361 162 162 VAL HA H 4.279 0.020 1 362 162 162 VAL N N 119.686 0.3 1 363 163 163 ARG H H 8.125 0.020 1 364 163 163 ARG N N 118.546 0.3 1 365 164 164 GLU H H 8.352 0.020 1 366 164 164 GLU HA H 4.030 0.020 1 367 164 164 GLU N N 119.402 0.3 1 368 165 165 ILE H H 8.423 0.020 1 369 165 165 ILE N N 122.830 0.3 1 370 166 166 ARG H H 8.708 0.020 1 371 166 166 ARG HA H 4.030 0.020 1 372 166 166 ARG N N 119.802 0.3 1 373 167 167 LYS H H 7.853 0.020 1 374 167 167 LYS HA H 4.030 0.020 1 375 167 167 LYS N N 117.139 0.3 1 376 168 168 HIS H H 7.813 0.020 1 377 168 168 HIS HA H 4.455 0.020 1 378 168 168 HIS N N 118.143 0.3 1 379 169 169 LYS H H 8.075 0.020 1 380 169 169 LYS HA H 4.440 0.020 1 381 169 169 LYS N N 118.991 0.3 1 382 170 170 GLU H H 7.883 0.020 1 383 170 170 GLU HA H 4.776 0.020 1 384 170 170 GLU N N 119.715 0.3 1 385 171 171 LYS H H 7.643 0.020 1 386 171 171 LYS HA H 4.250 0.020 1 387 171 171 LYS N N 126.673 0.3 1 stop_ save_