data_30694 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The HADDOCK structure model of GDP KRas in complex with its allosteric inhibitor E22 ; _BMRB_accession_number 30694 _BMRB_flat_file_name bmr30694.str _Entry_type original _Submission_date 2019-12-04 _Accession_date 2019-12-04 _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 Wang X. . . 2 Gupta A. K. . 3 Prakash P. . . 4 Putkey J. P. . 5 Gorfe A. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 160 "15N chemical shifts" 160 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-12-10 original BMRB . stop_ _Original_release_date 2019-12-10 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Multi target ensemble based virtual screening yields novel allosteric KRAS inhibitors at high success rate ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30903639 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gupta A. K. . 2 Wang X. . . 3 Pagba C. V. . 4 Prakash P. . . 5 Putkey J. P. . 6 Gorfe A. A. . stop_ _Journal_abbreviation 'Chem. Biol. Drug Des.' _Journal_name_full 'Chemical Biology & Drug Design' _Journal_volume 94 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1441 _Page_last 1456 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'GTPase KRas' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_GDP entity_3 $entity_MG entity_4 $entity_QPD stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 19271.760 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 169 _Mol_residue_sequence ; MTEYKLVVVGAGGVGKSALT IQLIQNHFVDEYDPTIEDSY RKQVVIDGETCLLDILDTAG QEEYSAMRDQYMRTGEGFLC VFAINNTKSFEDIHHYREQI KRVKDSEDVPMVLVGNKCDL PSRTVDTKQAQDLARSYGIP FIETSAKTRQGVDDAFYTLV REIRKHKEK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 GLU 4 TYR 5 LYS 6 LEU 7 VAL 8 VAL 9 VAL 10 GLY 11 ALA 12 GLY 13 GLY 14 VAL 15 GLY 16 LYS 17 SER 18 ALA 19 LEU 20 THR 21 ILE 22 GLN 23 LEU 24 ILE 25 GLN 26 ASN 27 HIS 28 PHE 29 VAL 30 ASP 31 GLU 32 TYR 33 ASP 34 PRO 35 THR 36 ILE 37 GLU 38 ASP 39 SER 40 TYR 41 ARG 42 LYS 43 GLN 44 VAL 45 VAL 46 ILE 47 ASP 48 GLY 49 GLU 50 THR 51 CYS 52 LEU 53 LEU 54 ASP 55 ILE 56 LEU 57 ASP 58 THR 59 ALA 60 GLY 61 GLN 62 GLU 63 GLU 64 TYR 65 SER 66 ALA 67 MET 68 ARG 69 ASP 70 GLN 71 TYR 72 MET 73 ARG 74 THR 75 GLY 76 GLU 77 GLY 78 PHE 79 LEU 80 CYS 81 VAL 82 PHE 83 ALA 84 ILE 85 ASN 86 ASN 87 THR 88 LYS 89 SER 90 PHE 91 GLU 92 ASP 93 ILE 94 HIS 95 HIS 96 TYR 97 ARG 98 GLU 99 GLN 100 ILE 101 LYS 102 ARG 103 VAL 104 LYS 105 ASP 106 SER 107 GLU 108 ASP 109 VAL 110 PRO 111 MET 112 VAL 113 LEU 114 VAL 115 GLY 116 ASN 117 LYS 118 CYS 119 ASP 120 LEU 121 PRO 122 SER 123 ARG 124 THR 125 VAL 126 ASP 127 THR 128 LYS 129 GLN 130 ALA 131 GLN 132 ASP 133 LEU 134 ALA 135 ARG 136 SER 137 TYR 138 GLY 139 ILE 140 PRO 141 PHE 142 ILE 143 GLU 144 THR 145 SER 146 ALA 147 LYS 148 THR 149 ARG 150 GLN 151 GLY 152 VAL 153 ASP 154 ASP 155 ALA 156 PHE 157 TYR 158 THR 159 LEU 160 VAL 161 ARG 162 GLU 163 ILE 164 ARG 165 LYS 166 HIS 167 LYS 168 GLU 169 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# 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_ 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_QPD _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_QPD ((2R)-2-[2-(1H-indole-3-carbonyl)hydrazinyl]-2-phenylacetamide)" _BMRB_code QPD _PDB_code QPD _Molecular_mass 308.335 _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 C5 C5 C . 0 . ? O2 O2 O . 0 . ? C16 C16 C . 0 . ? C14 C14 C . 0 . ? C8 C8 C . 0 . ? C4 C4 C . 0 . ? N1 N1 N . 0 . ? C3 C3 C . 0 . ? O1 O1 O . 0 . ? C2 C2 C . 0 . ? C7 C7 C . 0 . ? C12 C12 C . 0 . ? C18 C18 C . 0 . ? C6 C6 C . 0 . ? C11 C11 C . 0 . ? C15 C15 C . 0 . ? C17 C17 C . 0 . ? C19 C19 C . 0 . ? C4A C4A C . 0 . ? C7A C7A C . 0 . ? N9 N9 N . 0 . ? N10 N10 N . 0 . ? N13 N13 N . 0 . ? H5 H5 H . 0 . ? H16 H16 H . 0 . ? H4 H4 H . 0 . ? H12 H12 H . 0 . ? H2 H2 H . 0 . ? H7 H7 H . 0 . ? H18 H18 H . 0 . ? H6 H6 H . 0 . ? H11 H11 H . 0 . ? H15 H15 H . 0 . ? H17 H17 H . 0 . ? H19 H19 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H9L H9L H . 0 . ? H13 H13 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 C17 C16 ? ? SING C17 C18 ? ? SING C16 C15 ? ? DOUB C18 C19 ? ? DOUB C15 C14 ? ? SING C19 C14 ? ? SING C14 C11 ? ? SING N13 C12 ? ? SING C11 C12 ? ? SING C11 N10 ? ? DOUB C12 O2 ? ? SING N10 N9 ? ? SING N9 C8 ? ? DOUB O1 C8 ? ? SING C8 C3 ? ? DOUB C3 C2 ? ? SING C3 C4A ? ? SING C2 N1 ? ? DOUB C4A C4 ? ? SING C4A C7A ? ? SING C4 C5 ? ? SING N1 C7A ? ? DOUB C7A C7 ? ? DOUB C5 C6 ? ? SING C7 C6 ? ? SING C5 H5 ? ? SING C16 H16 ? ? SING C4 H4 ? ? SING N1 H12 ? ? SING C2 H2 ? ? SING C7 H7 ? ? SING C18 H18 ? ? SING C6 H6 ? ? SING C11 H11 ? ? SING C15 H15 ? ? SING C17 H17 ? ? SING C19 H19 ? ? SING N9 H9 ? ? SING N10 H10 ? ? SING N13 H9L ? ? SING N13 H13 ? ? 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 _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'KRAS, KRAS2, RASK2' 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.8 mM [U-99% 13C; U-99% 15N] KRAS, 1.0 mM E22, 5 mM [U-99% 2H] DTT, 10 uM [U-99% 2H] DSS, 25 mM nature abundance sodium phosphate, 50 mM sodium chloride, 5 mM MAGNESIUM ION, 95% H2O/5% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.8 mM '[U-99% 13C; U-99% 15N]' E22 1.0 mM 'natural abundance' DTT 5 mM '[U-99% 2H]' DSS 10 uM '[U-99% 2H]' 'sodium phosphate' 25 mM 'nature abundance' 'sodium chloride' 50 mM 'natural abundance' $entity_MG 5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 0.8 mM [U-99% 13C; U-99% 15N] KRas, 1.0 mM E22, 5 mM [U-99% 2H] DTT, 10 uM [U-99% 2H] DSS, 25 mM sodium phosphate, 50 mM sodium chloride, 5 mM MAGNESIUM ION, 100% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling E22 1.0 mM 'natural abundance' DTT 5 mM '[U-99% 2H]' DSS 10 uM '[U-99% 2H]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' $entity_MG 5 mM 'natural abundance' $entity_1 0.8 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version 2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name HADDOCK _Version . loop_ _Vendor _Address _Electronic_address Bonvin . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details cryoprobe save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_NOESY_15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY 15N HSQC' _Sample_label $sample_1 save_ save_2D_15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N HSQC' _Sample_label $sample_1 save_ save_2D_13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C HSQC' _Sample_label $sample_2 save_ save_3D_CCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_2 save_ save_3D_NOESY_13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY 13C HSQC' _Sample_label $sample_2 save_ save_F1_13C_15N_filtered_3D_NOESY_13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'F1 13C 15N filtered 3D NOESY 13C HSQC' _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' 115 . mM pH 7.4 . pH pressure 1 . Pa 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' 115 . mM pH 7.4 . pD pressure 1 . Pa temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D NOESY 15N HSQC' '2D 15N HSQC' '2D 13C HSQC' '3D CCH-TOCSY' '3D NOESY 13C HSQC' 'F1 13C 15N filtered 3D NOESY 13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 1 MET H H 8.120 0.001 1 2 1 1 MET N N 122.43 0.02 1 3 2 2 THR H H 8.605 0.001 1 4 2 2 THR N N 122.53 0.02 1 5 3 3 GLU H H 8.284 0.001 1 6 3 3 GLU N N 126.53 0.02 1 7 4 4 TYR H H 8.666 0.001 1 8 4 4 TYR N N 121.75 0.02 1 9 5 5 LYS H H 9.157 0.001 1 10 5 5 LYS N N 124.38 0.02 1 11 6 6 LEU H H 9.512 0.001 1 12 6 6 LEU N N 126.28 0.02 1 13 7 7 VAL H H 7.936 0.001 1 14 7 7 VAL N N 120.38 0.02 1 15 8 8 VAL H H 8.959 0.001 1 16 8 8 VAL N N 129.00 0.02 1 17 9 9 VAL H H 9.185 0.001 1 18 9 9 VAL N N 120.66 0.02 1 19 10 10 GLY H H 7.151 0.001 1 20 10 10 GLY N N 107.53 0.02 1 21 11 11 ALA H H 9.212 0.001 1 22 11 11 ALA N N 123.72 0.02 1 23 12 12 GLY H H 8.645 0.001 1 24 12 12 GLY N N 106.38 0.02 1 25 13 13 GLY H H 10.563 0.001 1 26 13 13 GLY N N 115.13 0.02 1 27 14 14 VAL H H 7.697 0.001 1 28 14 14 VAL N N 113.34 0.02 1 29 15 15 GLY H H 8.625 0.001 1 30 15 15 GLY N N 109.59 0.02 1 31 16 16 LYS H H 10.611 0.001 1 32 16 16 LYS N N 125.44 0.02 1 33 17 17 SER H H 9.349 0.001 1 34 17 17 SER N N 120.47 0.02 1 35 18 18 ALA H H 9.519 0.001 1 36 18 18 ALA N N 125.44 0.02 1 37 19 19 LEU H H 9.055 0.001 1 38 19 19 LEU N N 120.41 0.02 1 39 20 20 THR H H 7.672 0.001 1 40 20 20 THR N N 117.03 0.02 1 41 21 21 ILE H H 8.898 0.001 1 42 21 21 ILE N N 120.66 0.02 1 43 22 22 GLN H H 7.901 0.001 1 44 22 22 GLN N N 120.91 0.02 1 45 23 23 LEU H H 7.700 0.001 1 46 23 23 LEU N N 120.72 0.02 1 47 24 24 ILE H H 8.052 0.001 1 48 24 24 ILE N N 114.09 0.02 1 49 25 25 GLN H H 9.021 0.001 1 50 25 25 GLN N N 116.19 0.02 1 51 26 26 ASN H H 8.004 0.001 1 52 26 26 ASN N N 116.10 0.02 1 53 27 27 HIS H H 6.775 0.001 1 54 27 27 HIS N N 111.97 0.02 1 55 28 28 PHE H H 8.448 0.001 1 56 28 28 PHE N N 122.13 0.02 1 57 29 29 VAL H H 7.738 0.001 1 58 29 29 VAL N N 125.85 0.02 1 59 30 30 ASP H H 7.779 0.001 1 60 30 30 ASP N N 122.25 0.02 1 61 31 31 GLU H H 7.690 0.001 1 62 31 31 GLU N N 119.19 0.02 1 63 32 32 TYR H H 8.802 0.001 1 64 32 32 TYR N N 125.69 0.02 1 65 33 33 ASP H H 7.915 0.001 1 66 33 33 ASP N N 128.91 0.02 1 67 35 35 THR H H 9.014 0.001 1 68 35 35 THR N N 110.03 0.02 1 69 36 36 ILE H H 6.850 0.001 1 70 36 36 ILE N N 120.94 0.02 1 71 37 37 GLU H H 8.434 0.001 1 72 37 37 GLU N N 132.03 0.02 1 73 38 38 ASP H H 8.174 0.001 1 74 38 38 ASP N N 124.50 0.02 1 75 39 39 SER H H 8.475 0.001 1 76 39 39 SER N N 113.94 0.02 1 77 40 40 TYR H H 9.089 0.001 1 78 40 40 TYR N N 121.19 0.02 1 79 41 41 ARG H H 8.407 0.001 1 80 41 41 ARG N N 120.10 0.02 1 81 42 42 LYS H H 8.666 0.001 1 82 42 42 LYS N N 121.75 0.02 1 83 43 43 GLN H H 8.843 0.001 1 84 43 43 GLN N N 128.82 0.02 1 85 44 44 VAL H H 9.089 0.001 1 86 44 44 VAL N N 121.19 0.02 1 87 45 45 VAL H H 8.134 0.001 1 88 45 45 VAL N N 121.50 0.02 1 89 46 46 ILE H H 8.229 0.001 1 90 46 46 ILE N N 125.78 0.02 1 91 47 47 ASP H H 9.533 0.001 1 92 47 47 ASP N N 130.32 0.02 1 93 49 49 GLU H H 7.697 0.001 1 94 49 49 GLU N N 122.28 0.02 1 95 50 50 THR H H 8.946 0.001 1 96 50 50 THR N N 125.66 0.02 1 97 51 51 CYS H H 9.383 0.001 1 98 51 51 CYS N N 124.00 0.02 1 99 52 52 LEU H H 8.809 0.001 1 100 52 52 LEU N N 122.38 0.02 1 101 53 53 LEU H H 9.055 0.001 1 102 53 53 LEU N N 123.50 0.02 1 103 54 54 ASP H H 8.802 0.001 1 104 54 54 ASP N N 125.69 0.02 1 105 55 55 ILE H H 9.260 0.001 1 106 55 55 ILE N N 124.06 0.02 1 107 56 56 LEU H H 8.816 0.001 1 108 56 56 LEU N N 127.85 0.02 1 109 57 57 ASP H H 8.495 0.001 1 110 57 57 ASP N N 129.25 0.02 1 111 58 58 THR H H 6.775 0.001 1 112 58 58 THR N N 110.19 0.02 1 113 59 59 ALA H H 9.192 0.001 1 114 59 59 ALA N N 121.50 0.02 1 115 60 60 GLY H H 8.297 0.001 1 116 60 60 GLY N N 108.03 0.02 1 117 61 61 GLN H H 8.605 0.001 1 118 61 61 GLN N N 119.22 0.02 1 119 62 62 GLU H H 8.762 0.001 1 120 62 62 GLU N N 120.85 0.02 1 121 63 63 GLU H H 8.304 0.001 1 122 63 63 GLU N N 120.13 0.02 1 123 64 64 TYR H H 8.270 0.001 1 124 64 64 TYR N N 120.94 0.02 1 125 65 65 SER H H 7.901 0.001 1 126 65 65 SER N N 119.69 0.02 1 127 66 66 ALA H H 8.277 0.001 1 128 66 66 ALA N N 121.60 0.02 1 129 67 67 MET H H 8.229 0.001 1 130 67 67 MET N N 117.66 0.02 1 131 68 68 ARG H H 7.833 0.001 1 132 68 68 ARG N N 120.91 0.02 1 133 69 69 ASP H H 8.113 0.001 1 134 69 69 ASP N N 118.66 0.02 1 135 70 70 GLN H H 7.854 0.001 1 136 70 70 GLN N N 117.47 0.02 1 137 71 71 TYR H H 8.243 0.001 1 138 71 71 TYR N N 119.63 0.02 1 139 72 72 MET H H 8.522 0.001 1 140 72 72 MET N N 119.13 0.02 1 141 73 73 ARG H H 8.004 0.001 1 142 73 73 ARG N N 115.85 0.02 1 143 74 74 THR H H 7.929 0.001 1 144 74 74 THR N N 108.72 0.02 1 145 75 75 GLY H H 8.038 0.001 1 146 75 75 GLY N N 110.53 0.02 1 147 76 76 GLU H H 9.014 0.001 1 148 76 76 GLU N N 122.28 0.02 1 149 77 77 GLY H H 7.192 0.001 1 150 77 77 GLY N N 100.94 0.02 1 151 78 78 PHE H H 8.215 0.001 1 152 78 78 PHE N N 121.47 0.02 1 153 79 79 LEU H H 9.232 0.001 1 154 79 79 LEU N N 126.47 0.02 1 155 80 80 CYS H H 8.734 0.001 1 156 80 80 CYS N N 124.47 0.02 1 157 81 81 VAL H H 9.000 0.001 1 158 81 81 VAL N N 126.16 0.02 1 159 82 82 PHE H H 9.314 0.001 1 160 82 82 PHE N N 123.63 0.02 1 161 83 83 ALA H H 8.809 0.001 1 162 83 83 ALA N N 121.47 0.02 1 163 84 84 ILE H H 8.509 0.001 1 164 84 84 ILE N N 113.53 0.02 1 165 85 85 ASN H H 7.949 0.001 1 166 85 85 ASN N N 116.97 0.02 1 167 86 86 ASN H H 7.908 0.001 1 168 86 86 ASN N N 119.22 0.02 1 169 87 87 THR H H 8.748 0.001 1 170 87 87 THR N N 121.41 0.02 1 171 88 88 LYS H H 8.454 0.001 1 172 88 88 LYS N N 124.13 0.02 1 173 89 89 SER H H 8.079 0.001 1 174 89 89 SER N N 114.35 0.02 1 175 90 90 PHE H H 7.437 0.001 1 176 90 90 PHE N N 124.66 0.02 1 177 91 91 GLU H H 8.454 0.001 1 178 91 91 GLU N N 121.78 0.02 1 179 92 92 ASP H H 8.509 0.001 1 180 92 92 ASP N N 116.97 0.02 1 181 93 93 ILE H H 7.608 0.001 1 182 93 93 ILE N N 120.56 0.02 1 183 94 94 HIS H H 7.676 0.001 1 184 94 94 HIS N N 117.03 0.02 1 185 95 95 HIS H H 7.226 0.001 1 186 95 95 HIS N N 117.19 0.02 1 187 96 96 TYR H H 7.676 0.001 1 188 96 96 TYR N N 118.69 0.02 1 189 97 97 ARG H H 8.529 0.001 1 190 97 97 ARG N N 118.81 0.02 1 191 98 98 GLU H H 7.963 0.001 1 192 98 98 GLU N N 117.69 0.02 1 193 99 99 GLN H H 7.826 0.001 1 194 99 99 GLN N N 119.38 0.02 1 195 100 100 ILE H H 7.792 0.001 1 196 100 100 ILE N N 119.94 0.02 1 197 101 101 LYS H H 7.854 0.001 1 198 101 101 LYS N N 117.47 0.02 1 199 102 102 ARG H H 7.772 0.001 1 200 102 102 ARG N N 117.66 0.02 1 201 103 103 VAL H H 8.052 0.001 1 202 103 103 VAL N N 118.16 0.02 1 203 104 104 LYS H H 8.024 0.001 1 204 104 104 LYS N N 116.78 0.02 1 205 105 105 ASP H H 7.997 0.001 1 206 105 105 ASP N N 120.75 0.02 1 207 106 106 SER H H 7.567 0.001 1 208 106 106 SER N N 109.25 0.02 1 209 107 107 GLU H H 8.434 0.001 1 210 107 107 GLU N N 121.28 0.02 1 211 108 108 ASP H H 8.400 0.001 1 212 108 108 ASP N N 120.88 0.02 1 213 109 109 VAL H H 7.628 0.001 1 214 109 109 VAL N N 122.35 0.02 1 215 111 111 MET H H 8.229 0.001 1 216 111 111 MET N N 123.03 0.02 1 217 112 112 VAL H H 8.031 0.001 1 218 112 112 VAL N N 117.72 0.02 1 219 113 113 LEU H H 8.959 0.001 1 220 113 113 LEU N N 128.66 0.02 1 221 114 114 VAL H H 9.232 0.001 1 222 114 114 VAL N N 128.22 0.02 1 223 115 115 GLY H H 8.250 0.001 1 224 115 115 GLY N N 113.50 0.02 1 225 116 116 ASN H H 8.809 0.001 1 226 116 116 ASN N N 121.47 0.02 1 227 118 118 CYS H H 8.700 0.001 1 228 118 118 CYS N N 114.03 0.02 1 229 119 119 ASP H H 8.611 0.001 1 230 119 119 ASP N N 116.88 0.02 1 231 120 120 LEU H H 7.833 0.001 1 232 120 120 LEU N N 121.60 0.02 1 233 122 122 SER H H 7.280 0.001 1 234 122 122 SER N N 113.13 0.02 1 235 123 123 ARG H H 7.895 0.001 1 236 123 123 ARG N N 120.13 0.02 1 237 124 124 THR H H 9.069 0.001 1 238 124 124 THR N N 114.19 0.02 1 239 125 125 VAL H H 7.574 0.001 1 240 125 125 VAL N N 124.22 0.02 1 241 126 126 ASP H H 8.618 0.001 1 242 126 126 ASP N N 128.47 0.02 1 243 127 127 THR H H 8.748 0.001 1 244 127 127 THR N N 121.41 0.02 1 245 128 128 LYS H H 8.407 0.001 1 246 128 128 LYS N N 120.38 0.02 1 247 129 129 GLN H H 7.362 0.001 1 248 129 129 GLN N N 117.53 0.02 1 249 130 130 ALA H H 7.130 0.001 1 250 130 130 ALA N N 122.41 0.02 1 251 131 131 GLN H H 8.448 0.001 1 252 131 131 GLN N N 117.81 0.02 1 253 132 132 ASP H H 8.543 0.001 1 254 132 132 ASP N N 120.38 0.02 1 255 133 133 LEU H H 7.553 0.001 1 256 133 133 LEU N N 123.60 0.02 1 257 134 134 ALA H H 8.279 0.001 1 258 134 134 ALA N N 121.60 0.02 1 259 135 135 ARG H H 8.488 0.001 1 260 135 135 ARG N N 118.22 0.02 1 261 136 136 SER H H 7.963 0.001 1 262 136 136 SER N N 117.69 0.02 1 263 137 137 TYR H H 7.615 0.001 1 264 137 137 TYR N N 119.85 0.02 1 265 138 138 GLY H H 8.311 0.001 1 266 138 138 GLY N N 110.88 0.02 1 267 139 139 ILE H H 8.058 0.001 1 268 139 139 ILE N N 113.03 0.02 1 269 141 141 PHE H H 8.304 0.001 1 270 141 141 PHE N N 120.13 0.02 1 271 142 142 ILE H H 8.427 0.001 1 272 142 142 ILE N N 129.91 0.02 1 273 143 143 GLU H H 7.799 0.001 1 274 143 143 GLU N N 125.13 0.02 1 275 144 144 THR H H 8.796 0.001 1 276 144 144 THR N N 112.13 0.02 1 277 145 145 SER H H 8.796 0.001 1 278 145 145 SER N N 112.47 0.02 1 279 146 146 ALA H H 9.171 0.001 1 280 146 146 ALA N N 132.47 0.02 1 281 147 147 LYS H H 7.028 0.001 1 282 147 147 LYS N N 116.19 0.02 1 283 148 148 THR H H 7.710 0.001 1 284 148 148 THR N N 106.41 0.02 1 285 149 149 ARG H H 7.826 0.001 1 286 149 149 ARG N N 119.38 0.02 1 287 150 150 GLN H H 7.820 0.001 1 288 150 150 GLN N N 124.28 0.02 1 289 151 151 GLY H H 8.932 0.001 1 290 151 151 GLY N N 115.38 0.02 1 291 152 152 VAL H H 7.041 0.001 1 292 152 152 VAL N N 120.53 0.02 1 293 153 153 ASP H H 7.949 0.001 1 294 153 153 ASP N N 116.97 0.02 1 295 154 154 ASP H H 8.052 0.001 1 296 154 154 ASP N N 116.19 0.02 1 297 155 155 ALA H H 8.625 0.001 1 298 155 155 ALA N N 124.91 0.02 1 299 156 156 PHE H H 7.192 0.001 1 300 156 156 PHE N N 112.78 0.02 1 301 157 157 TYR H H 9.533 0.001 1 302 157 157 TYR N N 119.44 0.02 1 303 158 158 THR H H 8.618 0.001 1 304 158 158 THR N N 116.38 0.02 1 305 159 159 LEU H H 7.246 0.001 1 306 159 159 LEU N N 121.75 0.02 1 307 160 160 VAL H H 7.594 0.001 1 308 160 160 VAL N N 119.25 0.02 1 309 161 161 ARG H H 8.168 0.001 1 310 161 161 ARG N N 118.81 0.02 1 311 162 162 GLU H H 8.120 0.001 1 312 162 162 GLU N N 118.31 0.02 1 313 163 163 ILE H H 8.120 0.001 1 314 163 163 ILE N N 122.44 0.02 1 315 164 164 ARG H H 8.147 0.001 1 316 164 164 ARG N N 117.75 0.02 1 317 165 165 LYS H H 7.369 0.001 1 318 165 165 LYS N N 116.94 0.02 1 319 166 166 HIS H H 7.676 0.001 1 320 166 166 HIS N N 124.47 0.02 1 stop_ save_