data_30639 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR data-driven model of KRas-GMPPNP:RBD-CRD complex tethered to a nanodisc (state A) ; _BMRB_accession_number 30639 _BMRB_flat_file_name bmr30639.str _Entry_type original _Submission_date 2019-07-16 _Accession_date 2019-07-16 _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 Fang Z. . . 2 Lee K. . . 3 Gasmi-Seabrook G. . . 4 Ikura M. . . 5 Marshall C. B. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 238 "13C chemical shifts" 41 "15N chemical shifts" 198 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-05-08 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 30640 'KRas-GMPPNP:RBD-CRD complex tethered to a nanodisc (state B)' stop_ _Original_release_date 2019-08-16 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR data-driven model of KRas-GMPPNP:RBD-CRD complex tethered to a nanodisc (state A) ; _Citation_status 'in preparation' _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 Fang Z. . . 2 Lee K. . . 3 Gasmi-Seabrook G. . . 4 Ikura M. . . 5 Marshall C. B. . stop_ _Journal_abbreviation 'To be Published' _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Apolipoprotein A-I, GTPase KRas, RAF proto-oncogene serine/threonine-protein kinase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, 1' $entity_1 'entity_1, 2' $entity_1 'entity_2, 1' $entity_2 'entity_3, 1' $entity_3 'entity_4, 1' $entity_PCW 'entity_4, 2' $entity_PCW 'entity_4, 3' $entity_PCW 'entity_4, 4' $entity_PCW 'entity_4, 5' $entity_PCW 'entity_4, 6' $entity_PCW 'entity_4, 7' $entity_PCW 'entity_4, 8' $entity_PCW 'entity_4, 9' $entity_PCW 'entity_4, 10' $entity_PCW 'entity_4, 11' $entity_PCW 'entity_4, 12' $entity_PCW 'entity_4, 13' $entity_PCW 'entity_4, 14' $entity_PCW 'entity_4, 15' $entity_PCW 'entity_4, 16' $entity_PCW 'entity_4, 17' $entity_PCW 'entity_4, 18' $entity_PCW 'entity_4, 19' $entity_PCW 'entity_4, 20' $entity_PCW 'entity_4, 21' $entity_PCW 'entity_4, 22' $entity_PCW 'entity_4, 23' $entity_PCW 'entity_4, 24' $entity_PCW 'entity_4, 25' $entity_PCW 'entity_4, 26' $entity_PCW 'entity_4, 27' $entity_PCW 'entity_4, 28' $entity_PCW 'entity_4, 29' $entity_PCW 'entity_4, 30' $entity_PCW 'entity_4, 31' $entity_PCW 'entity_4, 32' $entity_PCW 'entity_4, 33' $entity_PCW 'entity_4, 34' $entity_PCW 'entity_4, 35' $entity_PCW 'entity_4, 36' $entity_PCW 'entity_4, 37' $entity_PCW 'entity_4, 38' $entity_PCW 'entity_4, 39' $entity_PCW 'entity_4, 40' $entity_PCW 'entity_4, 41' $entity_PCW 'entity_4, 42' $entity_PCW 'entity_4, 43' $entity_PCW 'entity_4, 44' $entity_PCW 'entity_4, 45' $entity_PCW 'entity_4, 46' $entity_PCW 'entity_4, 47' $entity_PCW 'entity_4, 48' $entity_PCW 'entity_4, 49' $entity_PCW 'entity_4, 50' $entity_PCW 'entity_4, 51' $entity_PCW 'entity_4, 52' $entity_PCW 'entity_4, 53' $entity_PCW 'entity_4, 54' $entity_PCW 'entity_4, 55' $entity_PCW 'entity_4, 56' $entity_PCW 'entity_4, 57' $entity_PCW 'entity_4, 58' $entity_PCW 'entity_4, 59' $entity_PCW 'entity_4, 60' $entity_PCW 'entity_4, 61' $entity_PCW 'entity_4, 62' $entity_PCW 'entity_4, 63' $entity_PCW 'entity_4, 64' $entity_PCW 'entity_5, 1' $entity_17F 'entity_5, 2' $entity_17F 'entity_5, 3' $entity_17F 'entity_5, 4' $entity_17F 'entity_5, 5' $entity_17F 'entity_5, 6' $entity_17F 'entity_5, 7' $entity_17F 'entity_5, 8' $entity_17F 'entity_5, 9' $entity_17F 'entity_5, 10' $entity_17F 'entity_5, 11' $entity_17F 'entity_5, 12' $entity_17F 'entity_5, 13' $entity_17F 'entity_5, 14' $entity_17F 'entity_5, 15' $entity_17F 'entity_6, 1' $entity_GNP 'entity_7, 1' $entity_MG 'entity_8, 1' $entity_ZN 'entity_8, 2' $entity_ZN 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 23080.129 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 198 _Mol_residue_sequence ; LKLLDNWDSVTSTFSKLREQ LGPVTQEFWDNLEKETEGLR QEMSKDLEEVKAKVQPYLDD FQKKWQEEMELYRQKVEPLR AELQEGARQKLHELQEKLSP LGEEMRDRARAHVDALRTHL APYSDELRQRLAARLEALKE NGGARLAEYHAKATEHLSTL SEKAKPALEDLRQGLLPVLE SFKVSFLSALEEYTKKLN ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 LYS 3 LEU 4 LEU 5 ASP 6 ASN 7 TRP 8 ASP 9 SER 10 VAL 11 THR 12 SER 13 THR 14 PHE 15 SER 16 LYS 17 LEU 18 ARG 19 GLU 20 GLN 21 LEU 22 GLY 23 PRO 24 VAL 25 THR 26 GLN 27 GLU 28 PHE 29 TRP 30 ASP 31 ASN 32 LEU 33 GLU 34 LYS 35 GLU 36 THR 37 GLU 38 GLY 39 LEU 40 ARG 41 GLN 42 GLU 43 MET 44 SER 45 LYS 46 ASP 47 LEU 48 GLU 49 GLU 50 VAL 51 LYS 52 ALA 53 LYS 54 VAL 55 GLN 56 PRO 57 TYR 58 LEU 59 ASP 60 ASP 61 PHE 62 GLN 63 LYS 64 LYS 65 TRP 66 GLN 67 GLU 68 GLU 69 MET 70 GLU 71 LEU 72 TYR 73 ARG 74 GLN 75 LYS 76 VAL 77 GLU 78 PRO 79 LEU 80 ARG 81 ALA 82 GLU 83 LEU 84 GLN 85 GLU 86 GLY 87 ALA 88 ARG 89 GLN 90 LYS 91 LEU 92 HIS 93 GLU 94 LEU 95 GLN 96 GLU 97 LYS 98 LEU 99 SER 100 PRO 101 LEU 102 GLY 103 GLU 104 GLU 105 MET 106 ARG 107 ASP 108 ARG 109 ALA 110 ARG 111 ALA 112 HIS 113 VAL 114 ASP 115 ALA 116 LEU 117 ARG 118 THR 119 HIS 120 LEU 121 ALA 122 PRO 123 TYR 124 SER 125 ASP 126 GLU 127 LEU 128 ARG 129 GLN 130 ARG 131 LEU 132 ALA 133 ALA 134 ARG 135 LEU 136 GLU 137 ALA 138 LEU 139 LYS 140 GLU 141 ASN 142 GLY 143 GLY 144 ALA 145 ARG 146 LEU 147 ALA 148 GLU 149 TYR 150 HIS 151 ALA 152 LYS 153 ALA 154 THR 155 GLU 156 HIS 157 LEU 158 SER 159 THR 160 LEU 161 SER 162 GLU 163 LYS 164 ALA 165 LYS 166 PRO 167 ALA 168 LEU 169 GLU 170 ASP 171 LEU 172 ARG 173 GLN 174 GLY 175 LEU 176 LEU 177 PRO 178 VAL 179 LEU 180 GLU 181 SER 182 PHE 183 LYS 184 VAL 185 SER 186 PHE 187 LEU 188 SER 189 ALA 190 LEU 191 GLU 192 GLU 193 TYR 194 THR 195 LYS 196 LYS 197 LEU 198 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 21116.119 _Mol_thiol_state . _Details . _Residue_count 185 _Mol_residue_sequence ; MTEYKLVVVGAGGVGKSALT IQLIQNHFVDEYDPTIEDSY RKQVVIDGETCLLDILDTAG QEEYSAMRDQYMRTGEGFLC VFAINNTKSFEDIHHYREQI KRVKDSEDVPMVLVGNKCDL PSRTVDTKQAQDLARSYGIP FIETSAKTRQGVDDAFYTLV REIRKHKEKMSKDGKKKKKK SKTKC ; 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 170 MET 171 SER 172 LYS 173 ASP 174 GLY 175 LYS 176 LYS 177 LYS 178 LYS 179 LYS 180 LYS 181 SER 182 LYS 183 THR 184 LYS 185 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_3 _Molecular_mass 15266.923 _Mol_thiol_state . _Details . _Residue_count 132 _Mol_residue_sequence ; NTIRVFLPNKQRTVVNVRNG MSLHDCLMKALKVRGLQPEC CAVFRLLQEHKGKKARLDWN TDAASLIGEELQVDFLDHVP LTTHNFARKTFLKLAFCDIC QKFLLNGFRCQTCGYKFHEH CSTKVPTMCVDW ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 THR 3 ILE 4 ARG 5 VAL 6 PHE 7 LEU 8 PRO 9 ASN 10 LYS 11 GLN 12 ARG 13 THR 14 VAL 15 VAL 16 ASN 17 VAL 18 ARG 19 ASN 20 GLY 21 MET 22 SER 23 LEU 24 HIS 25 ASP 26 CYS 27 LEU 28 MET 29 LYS 30 ALA 31 LEU 32 LYS 33 VAL 34 ARG 35 GLY 36 LEU 37 GLN 38 PRO 39 GLU 40 CYS 41 CYS 42 ALA 43 VAL 44 PHE 45 ARG 46 LEU 47 LEU 48 GLN 49 GLU 50 HIS 51 LYS 52 GLY 53 LYS 54 LYS 55 ALA 56 ARG 57 LEU 58 ASP 59 TRP 60 ASN 61 THR 62 ASP 63 ALA 64 ALA 65 SER 66 LEU 67 ILE 68 GLY 69 GLU 70 GLU 71 LEU 72 GLN 73 VAL 74 ASP 75 PHE 76 LEU 77 ASP 78 HIS 79 VAL 80 PRO 81 LEU 82 THR 83 THR 84 HIS 85 ASN 86 PHE 87 ALA 88 ARG 89 LYS 90 THR 91 PHE 92 LEU 93 LYS 94 LEU 95 ALA 96 PHE 97 CYS 98 ASP 99 ILE 100 CYS 101 GLN 102 LYS 103 PHE 104 LEU 105 LEU 106 ASN 107 GLY 108 PHE 109 ARG 110 CYS 111 GLN 112 THR 113 CYS 114 GLY 115 TYR 116 LYS 117 PHE 118 HIS 119 GLU 120 HIS 121 CYS 122 SER 123 THR 124 LYS 125 VAL 126 PRO 127 THR 128 MET 129 CYS 130 VAL 131 ASP 132 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_PCW _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE _BMRB_code PCW _PDB_code PCW _Molecular_mass 787.121 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? C28 C28 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? C33 C33 C . 0 . ? C34 C34 C . 0 . ? C35 C35 C . 0 . ? C36 C36 C . 0 . ? C37 C37 C . 0 . ? C38 C38 C . 0 . ? C39 C39 C . 0 . ? C40 C40 C . 0 . ? C41 C41 C . 0 . ? C42 C42 C . 0 . ? C43 C43 C . 0 . ? C44 C44 C . 0 . ? C45 C45 C . 0 . ? C46 C46 C . 0 . ? C47 C47 C . 0 . ? C48 C48 C . 0 . ? N N N . 1 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? O11 O11 O . 0 . ? O31 O31 O . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? O4P O4P O . 0 . ? P P P . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H2 H2 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H63 H63 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H73 H73 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H83 H83 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H131 H131 H . 0 . ? H132 H132 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H19 H19 H . 0 . ? H20 H20 H . 0 . ? H211 H211 H . 0 . ? H212 H212 H . 0 . ? H221 H221 H . 0 . ? H222 H222 H . 0 . ? H231 H231 H . 0 . ? H232 H232 H . 0 . ? H241 H241 H . 0 . ? H242 H242 H . 0 . ? H251 H251 H . 0 . ? H252 H252 H . 0 . ? H261 H261 H . 0 . ? H262 H262 H . 0 . ? H271 H271 H . 0 . ? H272 H272 H . 0 . ? H281 H281 H . 0 . ? H282 H282 H . 0 . ? H283 H283 H . 0 . ? H321 H321 H . 0 . ? H322 H322 H . 0 . ? H331 H331 H . 0 . ? H332 H332 H . 0 . ? H341 H341 H . 0 . ? H342 H342 H . 0 . ? H351 H351 H . 0 . ? H352 H352 H . 0 . ? H361 H361 H . 0 . ? H362 H362 H . 0 . ? H371 H371 H . 0 . ? H372 H372 H . 0 . ? H381 H381 H . 0 . ? H382 H382 H . 0 . ? H39 H39 H . 0 . ? H40 H40 H . 0 . ? H411 H411 H . 0 . ? H412 H412 H . 0 . ? H421 H421 H . 0 . ? H422 H422 H . 0 . ? H431 H431 H . 0 . ? H432 H432 H . 0 . ? H441 H441 H . 0 . ? H442 H442 H . 0 . ? H451 H451 H . 0 . ? H452 H452 H . 0 . ? H461 H461 H . 0 . ? H462 H462 H . 0 . ? H471 H471 H . 0 . ? H472 H472 H . 0 . ? H481 H481 H . 0 . ? H482 H482 H . 0 . ? H483 H483 H . 0 . ? H1P H1P 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 SING C1 C2 ? ? SING C1 O3P ? ? SING C1 H11 ? ? SING C1 H12 ? ? SING C2 C3 ? ? SING C2 O2 ? ? SING C2 H2 ? ? SING C3 O3 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 O4P ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 N ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 N ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C6 H63 ? ? SING C7 N ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C7 H73 ? ? SING C8 N ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C8 H83 ? ? SING C11 C12 ? ? SING C11 O3 ? ? DOUB C11 O11 ? ? SING C12 C13 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C13 C14 ? ? SING C13 H131 ? ? SING C13 H132 ? ? SING C14 C15 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING C15 C16 ? ? SING C15 H151 ? ? SING C15 H152 ? ? SING C16 C17 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C17 C18 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C18 C19 ? ? SING C18 H181 ? ? SING C18 H182 ? ? DOUB C19 C20 ? ? SING C19 H19 ? ? SING C20 C21 ? ? SING C20 H20 ? ? SING C21 C22 ? ? SING C21 H211 ? ? SING C21 H212 ? ? SING C22 C23 ? ? SING C22 H221 ? ? SING C22 H222 ? ? SING C23 C24 ? ? SING C23 H231 ? ? SING C23 H232 ? ? SING C24 C25 ? ? SING C24 H241 ? ? SING C24 H242 ? ? SING C25 C26 ? ? SING C25 H251 ? ? SING C25 H252 ? ? SING C26 C27 ? ? SING C26 H261 ? ? SING C26 H262 ? ? SING C27 C28 ? ? SING C27 H271 ? ? SING C27 H272 ? ? SING C28 H281 ? ? SING C28 H282 ? ? SING C28 H283 ? ? SING C31 C32 ? ? SING C31 O2 ? ? DOUB C31 O31 ? ? SING C32 C33 ? ? SING C32 H321 ? ? SING C32 H322 ? ? SING C33 C34 ? ? SING C33 H331 ? ? SING C33 H332 ? ? SING C34 C35 ? ? SING C34 H341 ? ? SING C34 H342 ? ? SING C35 C36 ? ? SING C35 H351 ? ? SING C35 H352 ? ? SING C36 C37 ? ? SING C36 H361 ? ? SING C36 H362 ? ? SING C37 C38 ? ? SING C37 H371 ? ? SING C37 H372 ? ? SING C38 C39 ? ? SING C38 H381 ? ? SING C38 H382 ? ? DOUB C39 C40 ? ? SING C39 H39 ? ? SING C40 C41 ? ? SING C40 H40 ? ? SING C41 C42 ? ? SING C41 H411 ? ? SING C41 H412 ? ? SING C42 C43 ? ? SING C42 H421 ? ? SING C42 H422 ? ? SING C43 C44 ? ? SING C43 H431 ? ? SING C43 H432 ? ? SING C44 C45 ? ? SING C44 H441 ? ? SING C44 H442 ? ? SING C45 C46 ? ? SING C45 H451 ? ? SING C45 H452 ? ? SING C46 C47 ? ? SING C46 H461 ? ? SING C46 H462 ? ? SING C47 C48 ? ? SING C47 H471 ? ? SING C47 H472 ? ? SING C48 H481 ? ? SING C48 H482 ? ? SING C48 H483 ? ? SING O1P P ? ? SING O1P H1P ? ? DOUB O2P P ? ? SING O3P P ? ? SING O4P P ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_17F _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine _BMRB_code 17F _PDB_code 17F _Molecular_mass 788.043 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? N1 N1 N . 0 . ? O1 O1 O . 0 . ? P1 P1 P . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? C3 C3 C . 0 . ? O3 O3 O . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C5 C5 C . 0 . ? O5 O5 O . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? C7 C7 C . 0 . ? O7 O7 O . 0 . ? C8 C8 C . 0 . ? O8 O8 O . 0 . ? C9 C9 C . 0 . ? O9 O9 O . 0 . ? C10 C10 C . 0 . ? O10 O10 O . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C1X C1X C . 0 . ? C1Y C1Y C . 0 . ? C1Z C1Z C . 0 . ? C2X C2X C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? C33 C33 C . 0 . ? C34 C34 C . 0 . ? C35 C35 C . 0 . ? C36 C36 C . 0 . ? C37 C37 C . 0 . ? C38 C38 C . 0 . ? C39 C39 C . 0 . ? C40 C40 C . 0 . ? C41 C41 C . 0 . ? C42 C42 C . 0 . ? H1 H1 H . 0 . ? H1A H1A H . 0 . ? HN1 HN1 H . 0 . ? HN1A HN1A H . 0 . ? H2 H2 H . 0 . ? HO2 HO2 H . 0 . ? H4 H4 H . 0 . ? H4A H4A H . 0 . ? H5 H5 H . 0 . ? HO5 HO5 H . 0 . ? H6 H6 H . 0 . ? H6A H6A H . 0 . ? H8 H8 H . 0 . ? H8A H8A H . 0 . ? H9 H9 H . 0 . ? H9A H9A H . 0 . ? H10 H10 H . 0 . ? H10A H10A H . 0 . ? H11 H11 H . 0 . ? H11A H11A H . 0 . ? H12 H12 H . 0 . ? H12A H12A H . 0 . ? H18 H18 H . 0 . ? H18A H18A H . 0 . ? H19 H19 H . 0 . ? H19A H19A H . 0 . ? H20 H20 H . 0 . ? H20A H20A H . 0 . ? H29 H29 H . 0 . ? H30 H30 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H33 H33 H . 0 . ? H34 H34 H . 0 . ? H35 H35 H . 0 . ? H36 H36 H . 0 . ? H37 H37 H . 0 . ? H38 H38 H . 0 . ? H39 H39 H . 0 . ? H40 H40 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H43 H43 H . 0 . ? H44 H44 H . 0 . ? H45 H45 H . 0 . ? H46 H46 H . 0 . ? H47 H47 H . 0 . ? H48 H48 H . 0 . ? H49 H49 H . 0 . ? H50 H50 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H53 H53 H . 0 . ? H54 H54 H . 0 . ? H55 H55 H . 0 . ? H56 H56 H . 0 . ? H57 H57 H . 0 . ? H58 H58 H . 0 . ? H59 H59 H . 0 . ? H60 H60 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H63 H63 H . 0 . ? H64 H64 H . 0 . ? H65 H65 H . 0 . ? H66 H66 H . 0 . ? H67 H67 H . 0 . ? H68 H68 H . 0 . ? H69 H69 H . 0 . ? H70 H70 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H73 H73 H . 0 . ? H74 H74 H . 0 . ? H75 H75 H . 0 . ? H76 H76 H . 0 . ? H77 H77 H . 0 . ? H78 H78 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 SING C1 O3 ? ? SING N1 C2 ? ? DOUB O1 P1 ? ? SING P1 O6 ? ? SING C2 C1 ? ? SING O2 P1 ? ? SING C3 C2 ? ? SING C3 O5 ? ? SING O3 P1 ? ? SING C4 C5 ? ? DOUB O4 C3 ? ? SING C5 C6 ? ? SING C5 O9 ? ? SING C6 O7 ? ? SING O6 C4 ? ? SING C7 C8 ? ? SING O7 C7 ? ? SING C8 C9 ? ? DOUB O8 C7 ? ? SING C9 C10 ? ? SING O9 C17 ? ? SING C10 C11 ? ? SING C11 C12 ? ? SING C12 C1X ? ? DOUB C17 O10 ? ? SING C17 C18 ? ? SING C18 C19 ? ? SING C19 C20 ? ? SING C20 C1Y ? ? SING C1Y C1Z ? ? SING C1X C2X ? ? SING C2X C21 ? ? DOUB C21 C22 ? ? SING C22 C23 ? ? SING C23 C24 ? ? SING C24 C25 ? ? SING C25 C26 ? ? SING C26 C27 ? ? SING C27 C28 ? ? SING C28 C29 ? ? SING C29 C30 ? ? SING C1Z C31 ? ? SING C31 C32 ? ? SING C32 C33 ? ? DOUB C33 C34 ? ? SING C34 C35 ? ? SING C35 C36 ? ? SING C36 C37 ? ? SING C37 C38 ? ? SING C38 C39 ? ? SING C39 C40 ? ? SING C40 C41 ? ? SING C41 C42 ? ? SING C1 H1 ? ? SING C1 H1A ? ? SING N1 HN1 ? ? SING N1 HN1A ? ? SING C2 H2 ? ? SING O2 HO2 ? ? SING C4 H4 ? ? SING C4 H4A ? ? SING C5 H5 ? ? SING O5 HO5 ? ? SING C6 H6 ? ? SING C6 H6A ? ? SING C8 H8 ? ? SING C8 H8A ? ? SING C9 H9 ? ? SING C9 H9A ? ? SING C10 H10 ? ? SING C10 H10A ? ? SING C11 H11 ? ? SING C11 H11A ? ? SING C12 H12 ? ? SING C12 H12A ? ? SING C18 H18 ? ? SING C18 H18A ? ? SING C19 H19 ? ? SING C19 H19A ? ? SING C20 H20 ? ? SING C20 H20A ? ? SING C1X H29 ? ? SING C1X H30 ? ? SING C1Y H31 ? ? SING C1Y H32 ? ? SING C1Z H33 ? ? SING C1Z H34 ? ? SING C2X H35 ? ? SING C2X H36 ? ? SING C21 H37 ? ? SING C22 H38 ? ? SING C23 H39 ? ? SING C23 H40 ? ? SING C24 H41 ? ? SING C24 H42 ? ? SING C25 H43 ? ? SING C25 H44 ? ? SING C26 H45 ? ? SING C26 H46 ? ? SING C27 H47 ? ? SING C27 H48 ? ? SING C28 H49 ? ? SING C28 H50 ? ? SING C29 H51 ? ? SING C29 H52 ? ? SING C30 H53 ? ? SING C30 H54 ? ? SING C30 H55 ? ? SING C31 H56 ? ? SING C31 H57 ? ? SING C32 H58 ? ? SING C32 H59 ? ? SING C33 H60 ? ? SING C34 H61 ? ? SING C35 H62 ? ? SING C35 H63 ? ? SING C36 H64 ? ? SING C36 H65 ? ? SING C37 H66 ? ? SING C37 H67 ? ? SING C38 H68 ? ? SING C38 H69 ? ? SING C39 H70 ? ? SING C39 H71 ? ? SING C40 H72 ? ? SING C40 H73 ? ? SING C41 H74 ? ? SING C41 H75 ? ? SING C42 H76 ? ? SING C42 H77 ? ? SING C42 H78 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_GNP _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' _BMRB_code GNP _PDB_code GNP _Molecular_mass 522.196 _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 . ? N3B N3B N . 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 . ? HNB3 HNB3 H . 0 . ? HOB2 HOB2 H . 0 . ? HOA2 HOA2 H . 0 . ? H5'2 H5'2 H . 0 . ? H5'1 H5'1 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 N3B ? ? SING O2G HOG2 ? ? SING O3G HOG3 ? ? SING N3B PB ? ? SING N3B HNB3 ? ? 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' H5'2 ? ? SING C5' H5'1 ? ? 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_ save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _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 ZN ZN ZN . 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 _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens APOA1 $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens 'KRAS, KRAS2, RASK2' $entity_3 Human 9606 Eukaryota Metazoa Homo sapiens 'RAF1, RAF' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . . . . plasmid . $entity_2 'recombinant technology' . . . . plasmid . $entity_3 'recombinant technology' . . . . plasmid . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.2 mM U-2H; U-15N; Ile Leu C-delta-13C, Val C-gamma-13C KRAS, 0.2 mM U-12C, 14N, 1H RBD-CRD, 0.4 mM U-12C, 14N, 1H MSP, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.2 mM '[U-2H; U-15N; Ile Leu C-delta-13C, Val C-gamma-13C]' $entity_2 0.2 mM '[U-12C, 14N, 1H]' $entity_3 0.4 mM '[U-12C, 14N, 1H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 0.2 mM U-12C, 14N, 1H KRAS, 0.2 mM U-2H; U-15N; Ile Leu C-delta-13C, Val C-gamma-13C RBD-CRD, 0.4 mM U-12C, 14N, 1H MSP, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.2 mM '[U-12C, 14N, 1H]' $entity_2 0.2 mM '[U-2H; U-15N; Ile Leu C-delta-13C, Val C-gamma-13C]' $entity_3 0.4 mM '[U-12C, 14N, 1H]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '0.2 mM U-12C, 14N, 1H KRAS, 0.2 mM U-2H; U-15N; Ile Leu C-delta-13C, Val C-gamma-13C RBD-CRD, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.2 mM '[U-12C, 14N, 1H]' $entity_2 0.2 mM '[U-2H; U-15N; Ile Leu C-delta-13C, Val C-gamma-13C]' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '0.2 mM U-12C, 14N, 1H KRAS, 0.2 mM U-2H; U-15N; Ile Leu C-delta-13C, Val C-gamma-13C RBD-CRD, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.2 mM '[U-12C, 14N, 1H]' $entity_2 0.2 mM '[U-2H; U-15N; Ile Leu C-delta-13C, Val C-gamma-13C]' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details '0.5 mM U-15N; Ile C-delta-13C, Met methyl-13C KRAS, 0.5 mM Leu C-delta-13C, Val C-gamma-13C, RBD-CRD, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-15N; Ile C-delta-13C, Met methyl-13C]' $entity_2 0.5 mM '[Leu C-delta-13C, Val C-gamma-13C]' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-99% 15N]; [U-13C]; RBD, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_3 0.5 mM '[U-99% 15N; U-13C]' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solution _Details '0.3 mM [U-99% 15N]; [U-13C]; CRD, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_3 0.3 mM '[U-99% 15N; U-13C]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_3 _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_4 _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_5 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name HADDOCK _Version . loop_ _Vendor _Address _Electronic_address Bonvin . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_2 save_ save_2D_1H-15N_TROSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HMQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_3 save_ save_2D_1H-15N_TROSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_3 save_ save_2D_1H-13C_HMQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_4 save_ save_2D_1H-15N_TROSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_4 save_ save_3D_5N_edited_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 5N edited NOESY' _Sample_label $sample_5 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_6 save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_6 save_ save_3D_HNCA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_6 save_ save_3D_HN(CO)CA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_6 save_ save_3D_CBCA(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_7 save_ save_3D_HNCACB_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_7 save_ save_3D_HNCACO_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_6 save_ save_3D_HNCO_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_6 save_ save_3D_HNCACO_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_7 save_ save_3D_HNCO_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_7 save_ save_3D_HN(CO)CA_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_7 save_ save_3D_HNCA_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_7 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' 450 . mM pH 5.5 . 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 5.5 . pH pressure 1 . atm temperature 308 . 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_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HMQC' '2D 1H-15N TROSY' '3D 5N edited NOESY' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCA' '3D HN(CO)CA' '3D HNCACO' '3D HNCO' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 $sample_5 $sample_6 $sample_7 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_2, 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 3 3 GLU H H 8.356 . . 2 3 3 GLU N N 127.88 . . 3 4 4 TYR H H 8.723 . . 4 4 4 TYR N N 123.477 . . 5 6 6 LEU H H 9.278 . . 6 6 6 LEU HD2 H 0.982 . . 7 6 6 LEU CD2 C 26.447 . . 8 6 6 LEU N N 126.54 . . 9 7 7 VAL H H 8.112 . . 10 7 7 VAL N N 123.12 . . 11 9 9 VAL H H 9.097 . . 12 9 9 VAL N N 120.864 . . 13 14 14 VAL H H 7.385 . . 14 14 14 VAL N N 113.048 . . 15 15 15 GLY H H 8.247 . . 16 15 15 GLY N N 108.794 . . 17 19 19 LEU HD1 H 0.65 . . 18 19 19 LEU CD1 C 26.603 . . 19 21 21 ILE HD1 H 0.649 . . 20 21 21 ILE CD1 C 12.155 . . 21 23 23 LEU HD1 H -0.175 . . 22 23 23 LEU CD1 C 24.097 . . 23 24 24 ILE H H 8.045 . . 24 24 24 ILE HD1 H 0.486 . . 25 24 24 ILE CD1 C 11.437 . . 26 24 24 ILE N N 114.5 . . 27 26 26 ASN H H 8.019 . . 28 26 26 ASN N N 117.194 . . 29 28 28 PHE H H 8.648 . . 30 28 28 PHE N N 123.742 . . 31 32 32 TYR H H 8.133 . . 32 32 32 TYR N N 122.366 . . 33 36 36 ILE HD1 H 0.691 . . 34 36 36 ILE CD1 C 14.18 . . 35 44 44 VAL H H 9.004 . . 36 44 44 VAL N N 121.929 . . 37 45 45 VAL H H 8.073 . . 38 45 45 VAL N N 123.346 . . 39 46 46 ILE H H 8.315 . . 40 46 46 ILE HD1 H 0.466 . . 41 46 46 ILE CD1 C 14.963 . . 42 46 46 ILE N N 126.667 . . 43 47 47 ASP H H 9.496 . . 44 47 47 ASP N N 130.92 . . 45 48 48 GLY H H 8.275 . . 46 48 48 GLY N N 140.273 . . 47 49 49 GLU H H 7.679 . . 48 49 49 GLU N N 123.421 . . 49 52 52 LEU H H 8.619 . . 50 52 52 LEU N N 126.031 . . 51 55 55 ILE HD1 H 0.567 . . 52 55 55 ILE CD1 C 15.03 . . 53 74 74 THR H H 7.66 . . 54 74 74 THR N N 109.007 . . 55 75 75 GLY H H 7.721 . . 56 75 75 GLY N N 108.418 . . 57 77 77 GLY H H 7.193 . . 58 77 77 GLY N N 101.936 . . 59 78 78 PHE H H 8.17 . . 60 78 78 PHE N N 121.826 . . 61 79 79 LEU H H 9.257 . . 62 79 79 LEU HD1 H 0.154 . . 63 79 79 LEU HD2 H 0.208 . . 64 79 79 LEU CD1 C 24.798 . . 65 79 79 LEU CD2 C 25.36 . . 66 79 79 LEU N N 128.055 . . 67 80 80 CYS H H 8.756 . . 68 80 80 CYS N N 125.513 . . 69 81 81 VAL H H 9.087 . . 70 81 81 VAL N N 126.942 . . 71 82 82 PHE H H 9.272 . . 72 82 82 PHE N N 124.495 . . 73 84 84 ILE H H 8.487 . . 74 84 84 ILE HD1 H 0.802 . . 75 84 84 ILE CD1 C 15.206 . . 76 84 84 ILE N N 114.79 . . 77 86 86 ASN H H 7.857 . . 78 86 86 ASN N N 119.843 . . 79 87 87 THR H H 9.226 . . 80 87 87 THR N N 125.376 . . 81 88 88 LYS H H 8.456 . . 82 88 88 LYS N N 125.131 . . 83 89 89 SER H H 8.024 . . 84 89 89 SER N N 115.355 . . 85 90 90 PHE H H 7.445 . . 86 90 90 PHE N N 125.832 . . 87 91 91 GLU H H 8.391 . . 88 91 91 GLU N N 122.097 . . 89 92 92 ASP H H 8.523 . . 90 92 92 ASP N N 117.911 . . 91 93 93 ILE H H 7.62 . . 92 93 93 ILE HD1 H 0.833 . . 93 93 93 ILE CD1 C 9.299 . . 94 93 93 ILE N N 121.458 . . 95 94 94 HIS H H 7.873 . . 96 94 94 HIS N N 117.339 . . 97 96 96 TYR H H 7.673 . . 98 96 96 TYR N N 119.702 . . 99 97 97 ARG H H 8.332 . . 100 97 97 ARG N N 118.625 . . 101 98 98 GLU H H 7.789 . . 102 98 98 GLU N N 117.595 . . 103 99 99 GLN H H 7.854 . . 104 99 99 GLN N N 120.777 . . 105 100 100 ILE H H 8.058 . . 106 100 100 ILE HD1 H 0.34 . . 107 100 100 ILE CD1 C 15.239 . . 108 100 100 ILE N N 120.407 . . 109 101 101 LYS H H 7.744 . . 110 101 101 LYS N N 117.76 . . 111 102 102 ARG H H 7.692 . . 112 102 102 ARG N N 118.983 . . 113 103 103 VAL H H 8.26 . . 114 103 103 VAL N N 118.964 . . 115 104 104 LYS H H 8.071 . . 116 104 104 LYS N N 117.088 . . 117 105 105 ASP H H 7.909 . . 118 105 105 ASP N N 121.565 . . 119 106 106 SER H H 7.581 . . 120 106 106 SER N N 110.003 . . 121 107 107 GLU H H 8.459 . . 122 107 107 GLU N N 122.116 . . 123 112 112 VAL H H 8.087 . . 124 112 112 VAL N N 119.034 . . 125 113 113 LEU H H 8.941 . . 126 113 113 LEU HD1 H 1.088 . . 127 113 113 LEU HD2 H 1.352 . . 128 113 113 LEU CD1 C 27.149 . . 129 113 113 LEU CD2 C 25.274 . . 130 113 113 LEU N N 129.809 . . 131 114 114 VAL H H 9.199 . . 132 114 114 VAL N N 128.703 . . 133 115 115 GLY H H 8.182 . . 134 115 115 GLY N N 114.127 . . 135 116 116 ASN H H 8.788 . . 136 116 116 ASN N N 122.399 . . 137 117 117 LYS H H 7.31 . . 138 117 117 LYS N N 112.796 . . 139 118 118 CYS H H 8.878 . . 140 118 118 CYS N N 114.885 . . 141 119 119 ASP H H 8.495 . . 142 119 119 ASP N N 116.784 . . 143 120 120 LEU H H 7.734 . . 144 120 120 LEU HD2 H 0.91 . . 145 120 120 LEU CD2 C 27.182 . . 146 120 120 LEU N N 122.245 . . 147 122 122 SER H H 7.278 . . 148 122 122 SER N N 114.139 . . 149 123 123 ARG H H 7.803 . . 150 123 123 ARG N N 120.875 . . 151 124 124 THR H H 9.091 . . 152 124 124 THR N N 115.346 . . 153 125 125 VAL H H 7.581 . . 154 125 125 VAL HG1 H -0.082 . . 155 125 125 VAL CG1 C 19.248 . . 156 125 125 VAL N N 125.033 . . 157 126 126 ASP H H 8.555 . . 158 126 126 ASP N N 128.958 . . 159 127 127 THR H H 8.739 . . 160 127 127 THR N N 122.513 . . 161 128 128 LYS H H 8.422 . . 162 128 128 LYS N N 121.158 . . 163 130 130 ALA H H 7.029 . . 164 130 130 ALA N N 123.407 . . 165 131 131 GLN H H 8.387 . . 166 131 131 GLN N N 118.549 . . 167 132 132 ASP H H 8.462 . . 168 132 132 ASP N N 121.033 . . 169 133 133 LEU H H 7.514 . . 170 133 133 LEU HD1 H 0.413 . . 171 133 133 LEU HD2 H 0.476 . . 172 133 133 LEU CD1 C 25.955 . . 173 133 133 LEU CD2 C 22.784 . . 174 133 133 LEU N N 124.218 . . 175 134 134 ALA H H 8.213 . . 176 134 134 ALA N N 122.231 . . 177 135 135 ARG H H 8.442 . . 178 135 135 ARG N N 119.004 . . 179 136 136 SER H H 7.945 . . 180 136 136 SER N N 118.378 . . 181 137 137 TYR H H 7.597 . . 182 137 137 TYR N N 120.553 . . 183 138 138 GLY H H 8.273 . . 184 138 138 GLY N N 111.877 . . 185 139 139 ILE H H 8.021 . . 186 139 139 ILE HD1 H 0.922 . . 187 139 139 ILE CD1 C 15.16 . . 188 139 139 ILE N N 113.682 . . 189 141 141 PHE H H 8.27 . . 190 141 141 PHE N N 121.079 . . 191 142 142 ILE H H 8.336 . . 192 142 142 ILE HD1 H 0.715 . . 193 142 142 ILE CD1 C 13.677 . . 194 142 142 ILE N N 130.434 . . 195 144 144 THR H H 8.821 . . 196 144 144 THR N N 113.346 . . 197 145 145 SER H H 8.599 . . 198 145 145 SER N N 112.623 . . 199 146 146 ALA H H 9.14 . . 200 146 146 ALA N N 132.922 . . 201 147 147 LYS H H 6.981 . . 202 147 147 LYS N N 117.293 . . 203 148 148 THR H H 7.613 . . 204 148 148 THR N N 107.043 . . 205 150 150 GLN H H 7.768 . . 206 150 150 GLN N N 124.74 . . 207 151 151 GLY H H 8.852 . . 208 151 151 GLY N N 115.828 . . 209 152 152 VAL H H 6.985 . . 210 152 152 VAL N N 120.972 . . 211 154 154 ASP H H 7.991 . . 212 154 154 ASP N N 116.834 . . 213 155 155 ALA H H 8.524 . . 214 155 155 ALA N N 125.307 . . 215 156 156 PHE H H 7.213 . . 216 156 156 PHE N N 113.704 . . 217 157 157 TYR H H 9.56 . . 218 157 157 TYR N N 120.28 . . 219 158 158 THR H H 8.57 . . 220 158 158 THR N N 117.152 . . 221 159 159 LEU H H 7.292 . . 222 159 159 LEU HD1 H 0.729 . . 223 159 159 LEU CD1 C 27.294 . . 224 159 159 LEU N N 122.535 . . 225 160 160 VAL H H 7.675 . . 226 160 160 VAL HG1 H 0.038 . . 227 160 160 VAL CG1 C 19.394 . . 228 160 160 VAL N N 120.233 . . 229 161 161 ARG H H 8.116 . . 230 161 161 ARG N N 119.383 . . 231 162 162 GLU H H 8.38 . . 232 162 162 GLU N N 120.128 . . 233 163 163 ILE H H 8.445 . . 234 163 163 ILE HD1 H 0.737 . . 235 163 163 ILE CD1 C 15.556 . . 236 163 163 ILE N N 124.446 . . 237 165 165 LYS H H 7.894 . . 238 165 165 LYS N N 118.138 . . 239 169 169 LYS H H 7.696 . . 240 169 169 LYS N N 120.978 . . 241 185 185 CYS H H 8.007 . . 242 185 185 CYS N N 125.88 . . stop_ save_ save_assigned_chemical_shifts_1_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HMQC' '2D 1H-15N TROSY' '3D 5N edited NOESY' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCA' '3D HN(CO)CA' '3D HNCACO' '3D HNCO' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 $sample_5 $sample_6 $sample_7 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_3, 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 1 357 2 THR H H 7.692 . . 2 357 2 THR N N 109.715 . . 3 358 3 ILE H H 8.14 . . 4 358 3 ILE HD1 H 0.625 . . 5 358 3 ILE CD1 C 14.225 . . 6 358 3 ILE N N 117.566 . . 7 359 4 ARG H H 7.825 . . 8 359 4 ARG N N 128.258 . . 9 360 5 VAL H H 8.674 . . 10 360 5 VAL N N 123.584 . . 11 361 6 PHE H H 9.134 . . 12 361 6 PHE N N 128.575 . . 13 362 7 LEU H H 8.605 . . 14 362 7 LEU N N 124.356 . . 15 365 10 LYS H H 8.681 . . 16 365 10 LYS N N 111.124 . . 17 366 11 GLN H H 6.757 . . 18 366 11 GLN N N 117.528 . . 19 367 12 ARG H H 7.936 . . 20 367 12 ARG N N 119.498 . . 21 368 13 THR H H 8.689 . . 22 368 13 THR N N 116.631 . . 23 369 14 VAL H H 7.615 . . 24 369 14 VAL N N 128.013 . . 25 370 15 VAL H H 8.434 . . 26 370 15 VAL HG1 H 0.794 . . 27 370 15 VAL CG1 C 19.742 . . 28 370 15 VAL N N 120.414 . . 29 371 16 ASN H H 8.652 . . 30 371 16 ASN N N 121.741 . . 31 372 17 VAL H H 8.282 . . 32 372 17 VAL N N 122.756 . . 33 373 18 ARG H H 7.609 . . 34 373 18 ARG N N 126.532 . . 35 374 19 ASN H H 8.519 . . 36 374 19 ASN N N 120.665 . . 37 375 20 GLY H H 9.052 . . 38 375 20 GLY N N 113.92 . . 39 376 21 MET H H 7.625 . . 40 376 21 MET N N 119.767 . . 41 377 22 SER H H 9.29 . . 42 377 22 SER N N 120.29 . . 43 378 23 LEU H H 8.83 . . 44 378 23 LEU HD1 H 0.581 . . 45 378 23 LEU CD1 C 24.13 . . 46 378 23 LEU N N 123.165 . . 47 379 24 HIS H H 8.634 . . 48 379 24 HIS N N 117.543 . . 49 380 25 ASP H H 8.018 . . 50 380 25 ASP N N 119.142 . . 51 381 26 CYS H H 8.559 . . 52 381 26 CYS N N 116.825 . . 53 382 27 LEU H H 7.737 . . 54 382 27 LEU N N 117.77 . . 55 383 28 MET H H 7.293 . . 56 383 28 MET N N 119.774 . . 57 384 29 LYS H H 8.5 . . 58 384 29 LYS N N 120.802 . . 59 385 30 ALA H H 8.238 . . 60 385 30 ALA N N 121.203 . . 61 386 31 LEU H H 7.813 . . 62 386 31 LEU HD2 H 0.698 . . 63 386 31 LEU CD2 C 26.55 . . 64 386 31 LEU N N 115.976 . . 65 387 32 LYS H H 8.541 . . 66 387 32 LYS N N 122.949 . . 67 388 33 VAL H H 8.614 . . 68 388 33 VAL HG1 H 1.126 . . 69 388 33 VAL HG2 H 1.087 . . 70 388 33 VAL CG1 C 20.889 . . 71 388 33 VAL CG2 C 21.677 . . 72 388 33 VAL N N 116.051 . . 73 389 34 ARG H H 6.807 . . 74 389 34 ARG N N 116.377 . . 75 390 35 GLY H H 7.977 . . 76 390 35 GLY N N 109.223 . . 77 391 36 LEU H H 8.096 . . 78 391 36 LEU CD2 C 25.86 . . 79 391 36 LEU N N 121.194 . . 80 394 39 GLU H H 9.069 . . 81 394 39 GLU N N 113.082 . . 82 395 40 CYS H H 7.716 . . 83 395 40 CYS N N 116.471 . . 84 396 41 CYS H H 8.037 . . 85 396 41 CYS N N 118.442 . . 86 397 42 ALA H H 9.258 . . 87 397 42 ALA N N 125.372 . . 88 398 43 VAL H H 7.993 . . 89 398 43 VAL HG2 H 0.273 . . 90 398 43 VAL CG2 C 21.975 . . 91 398 43 VAL N N 119.479 . . 92 399 44 PHE H H 8.904 . . 93 399 44 PHE N N 122.821 . . 94 400 45 ARG H H 9.343 . . 95 400 45 ARG N N 122.012 . . 96 401 46 LEU H H 8.615 . . 97 401 46 LEU HD2 H 0.714 . . 98 401 46 LEU CD2 C 22.803 . . 99 401 46 LEU N N 127.301 . . 100 402 47 LEU H H 8.067 . . 101 402 47 LEU N N 124.324 . . 102 404 49 GLU H H 8.692 . . 103 404 49 GLU N N 118.871 . . 104 405 50 HIS H H 7.793 . . 105 405 50 HIS N N 117.485 . . 106 406 51 LYS H H 8.355 . . 107 406 51 LYS N N 121.806 . . 108 407 52 GLY H H 8.426 . . 109 407 52 GLY N N 111.541 . . 110 408 53 LYS H H 7.926 . . 111 408 53 LYS N N 121.369 . . 112 409 54 LYS H H 8.393 . . 113 409 54 LYS N N 122.118 . . 114 410 55 ALA H H 8.746 . . 115 410 55 ALA N N 125.277 . . 116 411 56 ARG H H 8.884 . . 117 411 56 ARG N N 126.946 . . 118 412 57 LEU H H 8.406 . . 119 412 57 LEU HD1 H 0.652 . . 120 412 57 LEU CD1 C 28.074 . . 121 412 57 LEU N N 127.536 . . 122 413 58 ASP H H 8.09 . . 123 413 58 ASP N N 120.865 . . 124 414 59 TRP H H 8.905 . . 125 414 59 TRP N N 127.799 . . 126 415 60 ASN H H 8.913 . . 127 415 60 ASN N N 115.405 . . 128 416 61 THR H H 7.576 . . 129 416 61 THR N N 118.786 . . 130 417 62 ASP H H 8.518 . . 131 417 62 ASP N N 126.437 . . 132 418 63 ALA H H 8.923 . . 133 418 63 ALA N N 133.014 . . 134 419 64 ALA H H 8.685 . . 135 419 64 ALA N N 119.545 . . 136 420 65 SER H H 7.602 . . 137 420 65 SER N N 113.196 . . 138 421 66 LEU H H 7.654 . . 139 421 66 LEU HD1 H 0.839 . . 140 421 66 LEU CD1 C 27.581 . . 141 421 66 LEU N N 122.876 . . 142 422 67 ILE H H 6.846 . . 143 422 67 ILE HD1 H 0.954 . . 144 422 67 ILE CD1 C 13.292 . . 145 422 67 ILE N N 119.579 . . 146 423 68 GLY H H 8.782 . . 147 423 68 GLY N N 115.82 . . 148 424 69 GLU H H 8.097 . . 149 424 69 GLU N N 119.814 . . 150 425 70 GLU H H 9.097 . . 151 425 70 GLU N N 120.113 . . 152 426 71 LEU H H 8.71 . . 153 426 71 LEU N N 121.066 . . 154 427 72 GLN H H 9.104 . . 155 427 72 GLN N N 120.722 . . 156 428 73 VAL H H 8.987 . . 157 428 73 VAL N N 128.276 . . 158 429 74 ASP H H 8.999 . . 159 429 74 ASP N N 126.469 . . 160 432 77 ASP H H 8.189 . . 161 432 77 ASP N N 119.962 . . 162 433 78 HIS H H 8.142 . . 163 433 78 HIS N N 117.839 . . 164 434 79 VAL H H 8.041 . . 165 434 79 VAL N N 123.397 . . 166 436 81 LEU H H 8.326 . . 167 436 81 LEU HD2 H 0.712 . . 168 436 81 LEU CD2 C 23.525 . . 169 436 81 LEU N N 123.468 . . 170 437 82 THR H H 8.063 . . 171 437 82 THR N N 114.889 . . 172 438 83 THR H H 7.99 . . 173 438 83 THR N N 116.195 . . 174 440 85 ASN H H 8.73 . . 175 440 85 ASN N N 123.221 . . 176 442 87 ALA H H 8.879 . . 177 442 87 ALA N N 124.21 . . 178 444 89 LYS H H 8.342 . . 179 444 89 LYS N N 125.781 . . 180 445 90 THR H H 7.968 . . 181 445 90 THR N N 121.818 . . 182 447 92 LEU H H 8.208 . . 183 447 92 LEU N N 125.472 . . 184 448 93 LYS H H 7.677 . . 185 448 93 LYS N N 119.839 . . 186 449 94 LEU H H 7.982 . . 187 449 94 LEU N N 123.468 . . 188 450 95 ALA H H 7.798 . . 189 450 95 ALA N N 130.152 . . 190 451 96 PHE H H 8.096 . . 191 451 96 PHE N N 116.824 . . 192 452 97 CYS H H 8.208 . . 193 452 97 CYS N N 123.868 . . 194 453 98 ASP H H 8.916 . . 195 453 98 ASP N N 130.087 . . 196 454 99 ILE H H 9.212 . . 197 454 99 ILE HD1 H 0.674 . . 198 454 99 ILE CD1 C 10.893 . . 199 454 99 ILE N N 121.691 . . 200 456 101 GLN H H 7.813 . . 201 456 101 GLN N N 115.976 . . 202 457 102 LYS H H 8.344 . . 203 457 102 LYS N N 119.175 . . 204 458 103 PHE H H 8.604 . . 205 458 103 PHE N N 121.482 . . 206 459 104 LEU H H 8.035 . . 207 459 104 LEU HD1 H -0.052 . . 208 459 104 LEU CD1 C 23.949 . . 209 459 104 LEU N N 131.03 . . 210 460 105 LEU H H 8.879 . . 211 460 105 LEU N N 128.774 . . 212 461 106 ASN H H 7.678 . . 213 461 106 ASN N N 115.965 . . 214 462 107 GLY H H 8.396 . . 215 462 107 GLY N N 110.692 . . 216 464 109 ARG H H 8.771 . . 217 464 109 ARG N N 117.053 . . 218 466 111 GLN H H 9.081 . . 219 466 111 GLN N N 130.418 . . 220 467 112 THR H H 9.218 . . 221 467 112 THR N N 119.484 . . 222 468 113 CYS H H 8.5 . . 223 468 113 CYS N N 120.802 . . 224 469 114 GLY H H 7.85 . . 225 469 114 GLY N N 112.881 . . 226 480 125 VAL HG1 H 0.57 . . 227 480 125 VAL CG1 C 20.922 . . 228 484 129 CYS H H 7.75 . . 229 484 129 CYS N N 127.441 . . 230 485 130 VAL HG1 H 0.712 . . 231 485 130 VAL CG1 C 19.767 . . 232 486 131 ASP H H 8.001 . . 233 486 131 ASP N N 124.638 . . 234 487 132 TRP H H 7.434 . . 235 487 132 TRP N N 126.804 . . stop_ save_