data_25489 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structure of the PRO Form of Human Matrilysin (proMMP-7) in Complex with Anionic Membrane ; _BMRB_accession_number 25489 _BMRB_flat_file_name bmr25489.str _Entry_type original _Submission_date 2015-02-12 _Accession_date 2015-02-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Prior Stephen H. . 2 'Van Doren' Steven R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 998 "13C chemical shifts" 62 "15N chemical shifts" 224 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-11-16 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25485 'Solution structure of uncomplexed form.' 25488 'Solution structure of complexed form to zwitterionic membrane.' 2MZI 'BMRB entry-tracking system' stop_ _Original_release_date 2015-11-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Charge-Triggered Membrane Insertion of Matrix Metalloproteinase-7, Supporter of Innate Immunity and Tumors ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26439767 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Prior Stephen H. . 2 Fulcher Yan G. . 3 Koppisetti Rama K. . 4 Jurkevich A. . . 5 'Van Doren' Steven R. . stop_ _Journal_abbreviation Structure _Journal_volume 23 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2099 _Page_last 2110 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PRO Form of Human Matrilysin (proMMP-7) in Complex with Anionic Membrane' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_CA $entity_CA entity_ZN $entity_ZN entity_PX4 $entity_PX4 entity_C3S $entity_C3S 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common proMMP-7(E195A) _Molecular_mass 27702.492 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 248 _Mol_residue_sequence ; LPQEAGGMSELQWEQAQDYL KRFYLYDSETKNANSLEAKL KEMQKFFGLPITGMLNSRVI EIMQKPRCGVPDVAEYSLFP NSPKWTSKVVTYRIVSYTRD LPHITVDRLVSKALNMWGKE IPLHFRKVVWGTADIMIGFA RGAHGDSYPFDGPGNTLAHA FAPGTGLGGDAHFDEDERWT DGSSLGINFLYAATHALGHS LGMGHSSDPNAVMYPTYGNG DPQNFKLSQDDIKGIQKLYG KRSNSRKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 LEU 2 1 PRO 3 2 GLN 4 3 GLU 5 4 ALA 6 5 GLY 7 6 GLY 8 7 MET 9 8 SER 10 9 GLU 11 10 LEU 12 11 GLN 13 12 TRP 14 13 GLU 15 14 GLN 16 15 ALA 17 16 GLN 18 17 ASP 19 18 TYR 20 19 LEU 21 20 LYS 22 21 ARG 23 22 PHE 24 23 TYR 25 24 LEU 26 25 TYR 27 26 ASP 28 27 SER 29 28 GLU 30 29 THR 31 30 LYS 32 31 ASN 33 32 ALA 34 33 ASN 35 34 SER 36 35 LEU 37 36 GLU 38 37 ALA 39 38 LYS 40 39 LEU 41 40 LYS 42 41 GLU 43 42 MET 44 43 GLN 45 44 LYS 46 45 PHE 47 46 PHE 48 47 GLY 49 48 LEU 50 49 PRO 51 50 ILE 52 51 THR 53 52 GLY 54 53 MET 55 54 LEU 56 55 ASN 57 56 SER 58 57 ARG 59 58 VAL 60 59 ILE 61 60 GLU 62 61 ILE 63 62 MET 64 63 GLN 65 64 LYS 66 65 PRO 67 66 ARG 68 67 CYS 69 68 GLY 70 69 VAL 71 70 PRO 72 71 ASP 73 72 VAL 74 73 ALA 75 74 GLU 76 75 TYR 77 76 SER 78 77 LEU 79 78 PHE 80 79 PRO 81 80 ASN 82 81 SER 83 82 PRO 84 83 LYS 85 84 TRP 86 85 THR 87 86 SER 88 87 LYS 89 88 VAL 90 89 VAL 91 90 THR 92 91 TYR 93 92 ARG 94 93 ILE 95 94 VAL 96 95 SER 97 96 TYR 98 97 THR 99 98 ARG 100 99 ASP 101 100 LEU 102 101 PRO 103 102 HIS 104 103 ILE 105 104 THR 106 105 VAL 107 106 ASP 108 107 ARG 109 108 LEU 110 109 VAL 111 110 SER 112 111 LYS 113 112 ALA 114 113 LEU 115 114 ASN 116 115 MET 117 116 TRP 118 117 GLY 119 118 LYS 120 119 GLU 121 120 ILE 122 121 PRO 123 122 LEU 124 123 HIS 125 124 PHE 126 125 ARG 127 126 LYS 128 127 VAL 129 128 VAL 130 129 TRP 131 130 GLY 132 131 THR 133 132 ALA 134 133 ASP 135 134 ILE 136 135 MET 137 136 ILE 138 137 GLY 139 138 PHE 140 139 ALA 141 140 ARG 142 141 GLY 143 142 ALA 144 143 HIS 145 144 GLY 146 145 ASP 147 146 SER 148 147 TYR 149 148 PRO 150 149 PHE 151 150 ASP 152 151 GLY 153 152 PRO 154 153 GLY 155 154 ASN 156 155 THR 157 156 LEU 158 157 ALA 159 158 HIS 160 159 ALA 161 160 PHE 162 161 ALA 163 162 PRO 164 163 GLY 165 164 THR 166 165 GLY 167 166 LEU 168 167 GLY 169 168 GLY 170 169 ASP 171 170 ALA 172 171 HIS 173 172 PHE 174 173 ASP 175 174 GLU 176 175 ASP 177 176 GLU 178 177 ARG 179 178 TRP 180 179 THR 181 180 ASP 182 181 GLY 183 182 SER 184 183 SER 185 184 LEU 186 185 GLY 187 186 ILE 188 187 ASN 189 188 PHE 190 189 LEU 191 190 TYR 192 191 ALA 193 192 ALA 194 193 THR 195 194 HIS 196 195 ALA 197 196 LEU 198 197 GLY 199 198 HIS 200 199 SER 201 200 LEU 202 201 GLY 203 202 MET 204 203 GLY 205 204 HIS 206 205 SER 207 206 SER 208 207 ASP 209 208 PRO 210 209 ASN 211 210 ALA 212 211 VAL 213 212 MET 214 213 TYR 215 214 PRO 216 215 THR 217 216 TYR 218 217 GLY 219 218 ASN 220 219 GLY 221 220 ASP 222 221 PRO 223 222 GLN 224 223 ASN 225 224 PHE 226 225 LYS 227 226 LEU 228 227 SER 229 228 GLN 230 229 ASP 231 230 ASP 232 231 ILE 233 232 LYS 234 233 GLY 235 234 ILE 236 235 GLN 237 236 LYS 238 237 LEU 239 238 TYR 240 239 GLY 241 240 LYS 242 241 ARG 243 242 SER 244 243 ASN 245 244 SER 246 245 ARG 247 246 LYS 248 247 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value NCBI NP_002414.1 'matrilysin preproprotein [Homo sapiens]' . . . . . stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _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 CA CA CA . 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_ save_PX4 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE _BMRB_code PX4 _PDB_code PX4 _Molecular_mass 678.940 _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 O1 O1 O . 0 . ? O2 O2 O . 0 . ? P1 P1 P . 0 . ? O3 O3 O . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? N1 N1 N . 1 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? O4 O4 O . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? O5 O5 O . 0 . ? C9 C9 C . 0 . ? O6 O6 O . 0 . ? C10 C10 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 . ? O7 O7 O . 0 . ? C23 C23 C . 0 . ? O8 O8 O . 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 . ? H1P H1P H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? H16 H16 H . 0 . ? H17 H17 H . 0 . ? H18 H18 H . 0 . ? H19 H19 H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H23 H23 H . 0 . ? H24 H24 H . 0 . ? H25 H25 H . 0 . ? H26 H26 H . 0 . ? H27 H27 H . 0 . ? H28 H28 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 . ? 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 O1 P1 ? ? SING O1 H1P ? ? DOUB O2 P1 ? ? SING P1 O3 ? ? SING P1 O4 ? ? SING O3 C1 ? ? SING C1 C2 ? ? SING C1 H1 ? ? SING C1 H2 ? ? SING C2 N1 ? ? SING C2 H3 ? ? SING C2 H4 ? ? SING N1 C3 ? ? SING N1 C4 ? ? SING N1 C5 ? ? SING C3 H5 ? ? SING C3 H6 ? ? SING C3 H7 ? ? SING C4 H8 ? ? SING C4 H9 ? ? SING C4 H10 ? ? SING C5 H11 ? ? SING C5 H12 ? ? SING C5 H13 ? ? SING O4 C6 ? ? SING C6 C7 ? ? SING C6 H14 ? ? SING C6 H15 ? ? SING C7 C8 ? ? SING C7 O7 ? ? SING C7 H16 ? ? SING C8 O5 ? ? SING C8 H17 ? ? SING C8 H18 ? ? SING O5 C9 ? ? DOUB C9 O6 ? ? SING C9 C10 ? ? SING C10 C11 ? ? SING C10 H19 ? ? SING C10 H20 ? ? SING C11 C12 ? ? SING C11 H21 ? ? SING C11 H22 ? ? SING C12 C13 ? ? SING C12 H23 ? ? SING C12 H24 ? ? SING C13 C14 ? ? SING C13 H25 ? ? SING C13 H26 ? ? SING C14 C15 ? ? SING C14 H27 ? ? SING C14 H28 ? ? SING C15 C16 ? ? SING C15 H29 ? ? SING C15 H30 ? ? SING C16 C17 ? ? SING C16 H31 ? ? SING C16 H32 ? ? SING C17 C18 ? ? SING C17 H33 ? ? SING C17 H34 ? ? SING C18 C19 ? ? SING C18 H35 ? ? SING C18 H36 ? ? SING C19 C20 ? ? SING C19 H37 ? ? SING C19 H38 ? ? SING C20 C21 ? ? SING C20 H39 ? ? SING C20 H40 ? ? SING C21 C22 ? ? SING C21 H41 ? ? SING C21 H42 ? ? SING C22 H43 ? ? SING C22 H44 ? ? SING C22 H45 ? ? SING O7 C23 ? ? DOUB C23 O8 ? ? SING C23 C24 ? ? SING C24 C25 ? ? SING C24 H46 ? ? SING C24 H47 ? ? SING C25 C26 ? ? SING C25 H48 ? ? SING C25 H49 ? ? SING C26 C27 ? ? SING C26 H50 ? ? SING C26 H51 ? ? SING C27 C28 ? ? SING C27 H52 ? ? SING C27 H53 ? ? SING C28 C29 ? ? SING C28 H54 ? ? SING C28 H55 ? ? SING C29 C30 ? ? SING C29 H56 ? ? SING C29 H57 ? ? SING C30 C31 ? ? SING C30 H58 ? ? SING C30 H59 ? ? SING C31 C32 ? ? SING C31 H60 ? ? SING C31 H61 ? ? SING C32 C33 ? ? SING C32 H62 ? ? SING C32 H63 ? ? SING C33 C34 ? ? SING C33 H64 ? ? SING C33 H65 ? ? SING C34 C35 ? ? SING C34 H66 ? ? SING C34 H67 ? ? SING C35 C36 ? ? SING C35 H68 ? ? SING C35 H69 ? ? SING C36 H70 ? ? SING C36 H71 ? ? SING C36 H72 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_C3S _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CHOLEST-5-EN-3-YL HYDROGEN SULFATE' _BMRB_code C3S _PDB_code C3S _Molecular_mass 466.717 _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 C65 C65 C . 0 . ? C63 C63 C . 0 . ? C69 C69 C . 0 . ? C60 C60 C . 0 . ? C57 C57 C . 0 . ? C54 C54 C . 0 . ? C48 C48 C . 0 . ? C50 C50 C . 0 . ? C38 C38 C . 0 . ? C35 C35 C . 0 . ? C29 C29 C . 0 . ? C26 C26 C . 0 . ? C40 C40 C . 0 . ? C30 C30 C . 0 . ? C32 C32 C . 0 . ? C18 C18 C . 0 . ? C15 C15 C . 0 . ? C20 C20 C . 0 . ? C23 C23 C . 0 . ? C22 C22 C . 0 . ? C44 C44 C . 0 . ? C12 C12 C . 0 . ? C9 C9 C . 0 . ? C13 C13 C . 0 . ? C1 C1 C . 0 . ? C4 C4 C . 0 . ? C7 C7 C . 0 . ? O6 O6 O . 0 . ? S1 S1 S . 0 . ? O3 O3 O . 0 . ? O2 O2 O . 0 . ? O4 O4 O . 0 . ? H651 H651 H . 0 . ? H652 H652 H . 0 . ? H653 H653 H . 0 . ? H63 H63 H . 0 . ? H691 H691 H . 0 . ? H692 H692 H . 0 . ? H693 H693 H . 0 . ? H601 H601 H . 0 . ? H602 H602 H . 0 . ? H571 H571 H . 0 . ? H572 H572 H . 0 . ? H541 H541 H . 0 . ? H542 H542 H . 0 . ? H48 H48 H . 0 . ? H501 H501 H . 0 . ? H502 H502 H . 0 . ? H503 H503 H . 0 . ? H38 H38 H . 0 . ? H351 H351 H . 0 . ? H352 H352 H . 0 . ? H261 H261 H . 0 . ? H262 H262 H . 0 . ? H401 H401 H . 0 . ? H402 H402 H . 0 . ? H403 H403 H . 0 . ? H30 H30 H . 0 . ? H321 H321 H . 0 . ? H322 H322 H . 0 . ? H18 H18 H . 0 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? H20 H20 H . 0 . ? H231 H231 H . 0 . ? H232 H232 H . 0 . ? H441 H441 H . 0 . ? H442 H442 H . 0 . ? H443 H443 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? H13 H13 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H7 H7 H . 0 . ? HO3 HO3 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 C65 C63 ? ? SING C65 H651 ? ? SING C65 H652 ? ? SING C65 H653 ? ? SING C63 C69 ? ? SING C63 C60 ? ? SING C63 H63 ? ? SING C69 H691 ? ? SING C69 H692 ? ? SING C69 H693 ? ? SING C60 C57 ? ? SING C60 H601 ? ? SING C60 H602 ? ? SING C57 C54 ? ? SING C57 H571 ? ? SING C57 H572 ? ? SING C54 C48 ? ? SING C54 H541 ? ? SING C54 H542 ? ? SING C48 C50 ? ? SING C48 C38 ? ? SING C48 H48 ? ? SING C50 H501 ? ? SING C50 H502 ? ? SING C50 H503 ? ? SING C38 C35 ? ? SING C38 C29 ? ? SING C38 H38 ? ? SING C35 C32 ? ? SING C35 H351 ? ? SING C35 H352 ? ? SING C29 C26 ? ? SING C29 C40 ? ? SING C29 C30 ? ? SING C26 C23 ? ? SING C26 H261 ? ? SING C26 H262 ? ? SING C40 H401 ? ? SING C40 H402 ? ? SING C40 H403 ? ? SING C30 C32 ? ? SING C30 C18 ? ? SING C30 H30 ? ? SING C32 H321 ? ? SING C32 H322 ? ? SING C18 C15 ? ? SING C18 C20 ? ? SING C18 H18 ? ? SING C15 C13 ? ? SING C15 H151 ? ? SING C15 H152 ? ? SING C20 C23 ? ? SING C20 C22 ? ? SING C20 H20 ? ? SING C23 H231 ? ? SING C23 H232 ? ? SING C22 C44 ? ? SING C22 C12 ? ? SING C22 C1 ? ? SING C44 H441 ? ? SING C44 H442 ? ? SING C44 H443 ? ? SING C12 C9 ? ? DOUB C12 C13 ? ? SING C9 C7 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING C13 H13 ? ? SING C1 C4 ? ? SING C1 H11 ? ? SING C1 H12 ? ? SING C4 C7 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C7 O6 ? ? SING C7 H7 ? ? SING O6 S1 ? ? SING S1 O3 ? ? DOUB S1 O2 ? ? DOUB S1 O4 ? ? SING O3 HO3 ? ? 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 $entity_1 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 $entity_1 'recombinant technology' . Escherichia coli BL21(DE3) pET28-a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NOE _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.4 mM '[U-100% 15N, U-100% 13CH3 (ILV)]' 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE 50 mM 'natural abundance' 1,2-DIHEXANEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE 100 mM 'natural abundance' 'CHOLEST-5-EN-3-YL HYDROGEN SULFATE' 3 mM 'natural abundance' imidazole 20 mM 'natural abundance' CaCl2 10 mM 'natural abundance' ZnCl2 20 uM 'natural abundance' beta-mercaptoethanol 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_PRE _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.4 mM '[U-100% 15N, U-100% 13CH3 (ILV)]' entity_PX4 50 mM 'natural abundance' entity_PX4 100 mM 'natural abundance' entity_C3S 3 mM 'natural abundance' imidazole 20 mM 'natural abundance' CaCl2 10 mM 'natural abundance' ZnCl2 20 uM 'natural abundance' beta-mercaptoethanol 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 1-palmitoyl-2-stearoyl-(14-doxyl)-sn-glycero-3-phosphocholine 1.5 mM 'natural abundance' 1,2-dipalmitoyl-sn-glycero-3-phospho(tempo)choline 1.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_HADDOCK _Saveframe_category software _Name HADDOCK _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Alexandre Bonvin' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_GROMOS _Saveframe_category software _Name GROMOS _Version 4.5.7 loop_ _Vendor _Address _Electronic_address 'van Gunsteren and Berendsen' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'TCI cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $NOE save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $NOE save_ save_2D_1H-15N_HSQC,_CPMG_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC, CPMG' _Sample_label $PRE save_ save_2D_1H-13C_HSQC,_CPMG_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC, CPMG' _Sample_label $PRE save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.6 . pH temperature 310 . 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 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal 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 '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $NOE stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_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 3 4 GLU H H 8.332 . 1 2 3 4 GLU N N 121.690 . 1 3 4 5 ALA H H 8.111 . 1 4 4 5 ALA N N 124.526 . 1 5 5 6 GLY H H 8.286 . 1 6 5 6 GLY HA2 H 3.986 . 1 7 5 6 GLY HA3 H 3.986 . 1 8 5 6 GLY N N 108.229 . 1 9 6 7 GLY H H 8.239 . 1 10 6 7 GLY HA2 H 3.972 . 1 11 6 7 GLY HA3 H 3.972 . 1 12 6 7 GLY N N 108.867 . 1 13 7 8 MET H H 8.044 . 1 14 7 8 MET N N 119.984 . 1 15 8 9 SER H H 8.729 . 1 16 8 9 SER HA H 4.239 . 1 17 8 9 SER N N 118.771 . 1 18 9 10 GLU H H 8.901 . 1 19 9 10 GLU HA H 4.252 . 1 20 9 10 GLU N N 122.677 . 1 21 10 11 LEU H H 8.017 . 1 22 10 11 LEU HB2 H 1.643 . 1 23 10 11 LEU HB3 H 1.643 . 1 24 10 11 LEU HD1 H 0.994 . 1 25 10 11 LEU N N 120.641 . 1 26 11 12 GLN H H 7.809 . 1 27 11 12 GLN HA H 4.134 . 1 28 11 12 GLN HE21 H 7.254 . 1 29 11 12 GLN N N 119.946 . 1 30 12 13 TRP H H 8.210 . 1 31 12 13 TRP HE1 H 10.108 . 1 32 12 13 TRP N N 121.016 . 1 33 12 13 TRP NE1 N 129.530 . 1 34 13 14 GLU H H 8.422 . 1 35 13 14 GLU N N 121.880 . 1 36 14 15 GLN H H 8.139 . 1 37 14 15 GLN HA H 4.169 . 1 38 14 15 GLN HB2 H 2.153 . 1 39 14 15 GLN HB3 H 2.153 . 1 40 14 15 GLN HG2 H 2.571 . 1 41 14 15 GLN HG3 H 2.571 . 1 42 14 15 GLN N N 120.478 . 1 43 15 16 ALA H H 8.342 . 1 44 15 16 ALA HA H 4.338 . 1 45 15 16 ALA HB H 1.227 . 1 46 15 16 ALA N N 123.137 . 1 47 16 17 GLN H H 8.451 . 1 48 16 17 GLN HA H 3.705 . 1 49 16 17 GLN HB2 H 2.218 . 1 50 16 17 GLN HB3 H 2.218 . 1 51 16 17 GLN HG3 H 2.210 . 1 52 16 17 GLN HE21 H 6.705 . 1 53 16 17 GLN HE22 H 7.592 . 1 54 16 17 GLN N N 117.707 . 1 55 16 17 GLN NE2 N 112.184 . 1 56 17 18 ASP H H 7.878 . 1 57 17 18 ASP HA H 4.463 . 1 58 17 18 ASP HB2 H 2.821 . 1 59 17 18 ASP HB3 H 2.821 . 1 60 17 18 ASP N N 119.966 . 1 61 18 19 TYR H H 8.254 . 1 62 18 19 TYR HB2 H 3.447 . 1 63 18 19 TYR HB3 H 3.447 . 1 64 18 19 TYR N N 122.362 . 1 65 19 20 LEU H H 8.715 . 1 66 19 20 LEU HA H 4.125 . 1 67 19 20 LEU HB3 H 1.292 . 1 68 19 20 LEU HD1 H 0.836 . 1 69 19 20 LEU HD2 H 0.553 . 1 70 19 20 LEU CD1 C 24.636 . 1 71 19 20 LEU CD2 C 25.414 . 1 72 19 20 LEU N N 117.733 . 1 73 20 21 LYS H H 8.783 . 1 74 20 21 LYS HA H 4.143 . 1 75 20 21 LYS HB2 H 2.110 . 1 76 20 21 LYS HB3 H 2.110 . 1 77 20 21 LYS HG2 H 1.539 . 1 78 20 21 LYS HG3 H 1.539 . 1 79 20 21 LYS HD2 H 1.752 . 1 80 20 21 LYS HD3 H 1.752 . 1 81 20 21 LYS N N 124.749 . 1 82 21 22 ARG H H 7.823 . 1 83 21 22 ARG HA H 3.697 . 1 84 21 22 ARG HB2 H 2.118 . 1 85 21 22 ARG HB3 H 2.118 . 1 86 21 22 ARG HG2 H 1.259 . 1 87 21 22 ARG HG3 H 1.259 . 1 88 21 22 ARG HD2 H 2.956 . 1 89 21 22 ARG HD3 H 2.956 . 1 90 21 22 ARG N N 117.541 . 1 91 22 23 PHE H H 8.009 . 1 92 22 23 PHE N N 112.082 . 1 93 23 24 TYR H H 7.681 . 1 94 23 24 TYR HB2 H 3.000 . 1 95 23 24 TYR N N 116.208 . 1 96 24 25 LEU H H 7.232 . 1 97 24 25 LEU HA H 4.135 . 1 98 24 25 LEU HB2 H 1.852 . 2 99 24 25 LEU HB3 H 1.667 . 2 100 24 25 LEU HD1 H 0.762 . 1 101 24 25 LEU HD2 H 0.749 . 1 102 24 25 LEU CD1 C 24.968 . 1 103 24 25 LEU CD2 C 22.681 . 1 104 24 25 LEU N N 115.532 . 1 105 25 26 TYR H H 7.829 . 1 106 25 26 TYR HA H 4.405 . 1 107 25 26 TYR HB2 H 2.705 . 2 108 25 26 TYR HB3 H 2.410 . 2 109 25 26 TYR HD1 H 6.963 . 1 110 25 26 TYR HD2 H 6.963 . 1 111 25 26 TYR HE1 H 6.705 . 1 112 25 26 TYR HE2 H 6.705 . 1 113 25 26 TYR N N 119.940 . 1 114 26 27 ASP H H 8.125 . 1 115 26 27 ASP HA H 4.461 . 1 116 26 27 ASP HB2 H 2.682 . 2 117 26 27 ASP HB3 H 2.410 . 2 118 26 27 ASP N N 129.524 . 1 119 28 29 GLU H H 8.261 . 1 120 28 29 GLU HA H 4.281 . 1 121 28 29 GLU HB2 H 2.168 . 2 122 28 29 GLU HB3 H 1.968 . 2 123 28 29 GLU N N 122.243 . 1 124 29 30 THR H H 7.494 . 1 125 29 30 THR HA H 4.222 . 1 126 29 30 THR HB H 4.226 . 1 127 29 30 THR HG2 H 1.222 . 1 128 29 30 THR N N 113.986 . 1 129 30 31 LYS H H 8.154 . 1 130 30 31 LYS HA H 4.218 . 1 131 30 31 LYS HB2 H 1.417 . 1 132 30 31 LYS HB3 H 1.417 . 1 133 30 31 LYS HD2 H 1.844 . 1 134 30 31 LYS HD3 H 1.844 . 1 135 30 31 LYS N N 123.019 . 1 136 32 33 ALA H H 8.424 . 1 137 32 33 ALA HA H 4.250 . 1 138 32 33 ALA HB H 1.442 . 1 139 32 33 ALA N N 126.481 . 1 140 33 34 ASN H H 8.312 . 1 141 33 34 ASN HA H 4.698 . 1 142 33 34 ASN HB2 H 2.905 . 1 143 33 34 ASN HB3 H 2.905 . 1 144 33 34 ASN HD21 H 7.616 . 1 145 33 34 ASN N N 116.834 . 1 146 34 35 SER H H 8.106 . 1 147 34 35 SER HA H 4.522 . 1 148 34 35 SER HB2 H 4.183 . 1 149 34 35 SER HB3 H 4.183 . 1 150 34 35 SER N N 116.777 . 1 151 35 36 LEU H H 8.328 . 1 152 35 36 LEU HA H 3.551 . 1 153 35 36 LEU HB2 H 1.647 . 1 154 35 36 LEU HB3 H 1.647 . 1 155 35 36 LEU HD1 H 0.392 . 1 156 35 36 LEU CD1 C 24.013 . 1 157 35 36 LEU N N 125.579 . 1 158 36 37 GLU H H 8.214 . 1 159 36 37 GLU HA H 3.943 . 1 160 36 37 GLU HB2 H 2.234 . 1 161 36 37 GLU HG2 H 2.498 . 2 162 36 37 GLU HG3 H 2.071 . 2 163 36 37 GLU N N 119.302 . 1 164 37 38 ALA H H 7.896 . 1 165 37 38 ALA HA H 4.047 . 1 166 37 38 ALA HB H 1.551 . 1 167 37 38 ALA N N 120.637 . 1 168 38 39 LYS H H 8.216 . 1 169 38 39 LYS HA H 4.333 . 1 170 38 39 LYS HB2 H 2.058 . 1 171 38 39 LYS HB3 H 2.058 . 1 172 38 39 LYS N N 119.366 . 1 173 39 40 LEU H H 8.659 . 1 174 39 40 LEU HA H 3.914 . 1 175 39 40 LEU HB2 H 1.809 . 2 176 39 40 LEU HB3 H 1.574 . 2 177 39 40 LEU HG H 1.302 . 1 178 39 40 LEU HD1 H 0.440 . 1 179 39 40 LEU HD2 H 0.608 . 1 180 39 40 LEU CD1 C 24.461 . 1 181 39 40 LEU CD2 C 25.122 . 1 182 39 40 LEU N N 122.678 . 1 183 40 41 LYS H H 8.214 . 1 184 40 41 LYS HA H 4.673 . 1 185 40 41 LYS HB2 H 2.073 . 2 186 40 41 LYS HB3 H 1.797 . 2 187 40 41 LYS N N 118.389 . 1 188 41 42 GLU H H 7.721 . 1 189 41 42 GLU HA H 4.068 . 1 190 41 42 GLU HB2 H 2.451 . 1 191 41 42 GLU HB3 H 2.451 . 1 192 41 42 GLU HG2 H 2.679 . 2 193 41 42 GLU HG3 H 2.456 . 2 194 41 42 GLU N N 121.444 . 1 195 42 43 MET H H 7.671 . 1 196 42 43 MET HA H 4.046 . 1 197 42 43 MET HB2 H 1.733 . 2 198 42 43 MET HB3 H 0.691 . 2 199 42 43 MET HE H 1.619 . 1 200 42 43 MET N N 123.791 . 1 201 43 44 GLN H H 8.904 . 1 202 43 44 GLN HA H 3.796 . 1 203 43 44 GLN HB2 H 2.049 . 1 204 43 44 GLN HG2 H 2.645 . 1 205 43 44 GLN HE21 H 5.818 . 1 206 43 44 GLN HE22 H 6.528 . 1 207 43 44 GLN N N 119.987 . 1 208 43 44 GLN NE2 N 110.063 . 1 209 44 45 LYS H H 8.501 . 1 210 44 45 LYS HA H 4.052 . 1 211 44 45 LYS HB2 H 2.095 . 2 212 44 45 LYS HB3 H 1.890 . 2 213 44 45 LYS HG2 H 0.974 . 1 214 44 45 LYS HG3 H 0.974 . 1 215 44 45 LYS HD2 H 1.505 . 1 216 44 45 LYS HD3 H 1.505 . 1 217 44 45 LYS HE2 H 2.444 . 1 218 44 45 LYS HE3 H 2.444 . 1 219 44 45 LYS N N 119.157 . 1 220 45 46 PHE H H 8.430 . 1 221 45 46 PHE HA H 3.850 . 1 222 45 46 PHE HB2 H 3.594 . 2 223 45 46 PHE HB3 H 3.324 . 2 224 45 46 PHE HD1 H 6.415 . 1 225 45 46 PHE HD2 H 6.415 . 1 226 45 46 PHE N N 123.545 . 1 227 46 47 PHE H H 8.271 . 1 228 46 47 PHE HA H 4.582 . 1 229 46 47 PHE HB2 H 3.567 . 2 230 46 47 PHE HB3 H 2.826 . 2 231 46 47 PHE N N 112.641 . 1 232 47 48 GLY H H 7.926 . 1 233 47 48 GLY HA2 H 3.962 . 1 234 47 48 GLY HA3 H 3.962 . 1 235 47 48 GLY N N 110.414 . 1 236 48 49 LEU H H 8.749 . 1 237 48 49 LEU HB2 H 1.440 . 2 238 48 49 LEU HB3 H 1.689 . 2 239 48 49 LEU HG H 1.681 . 1 240 48 49 LEU HD1 H 0.900 . 1 241 48 49 LEU HD2 H 0.922 . 1 242 48 49 LEU CD2 C 22.025 . 1 243 48 49 LEU N N 121.919 . 1 244 49 50 PRO HA H 4.201 . 1 245 50 51 ILE H H 8.519 . 1 246 50 51 ILE HB H 1.912 . 1 247 50 51 ILE HG12 H 1.878 . 2 248 50 51 ILE HG13 H 0.943 . 2 249 50 51 ILE HG2 H 0.975 . 1 250 50 51 ILE HD1 H 0.938 . 1 251 50 51 ILE CD1 C 13.769 . 1 252 50 51 ILE N N 127.000 . 1 253 51 52 THR H H 7.979 . 1 254 51 52 THR HG2 H 1.042 . 1 255 51 52 THR N N 116.435 . 1 256 52 53 GLY H H 9.484 . 1 257 52 53 GLY HA2 H 4.039 . 1 258 52 53 GLY N N 112.675 . 1 259 53 54 MET H H 7.977 . 1 260 53 54 MET HA H 4.044 . 1 261 53 54 MET HB2 H 2.011 . 2 262 53 54 MET HB3 H 1.809 . 2 263 53 54 MET HG2 H 2.534 . 1 264 53 54 MET HG3 H 2.534 . 1 265 53 54 MET N N 116.607 . 1 266 54 55 LEU H H 7.937 . 1 267 54 55 LEU HA H 3.706 . 1 268 54 55 LEU HG H 1.127 . 1 269 54 55 LEU HD1 H 0.350 . 1 270 54 55 LEU HD2 H 0.015 . 1 271 54 55 LEU CD2 C 23.971 . 1 272 54 55 LEU N N 122.636 . 1 273 55 56 ASN H H 6.546 . 1 274 55 56 ASN HA H 4.740 . 1 275 55 56 ASN HD21 H 6.521 . 1 276 55 56 ASN HD22 H 7.363 . 1 277 55 56 ASN N N 115.667 . 1 278 55 56 ASN ND2 N 109.787 . 1 279 56 57 SER H H 8.165 . 1 280 56 57 SER HA H 4.662 . 1 281 56 57 SER HB2 H 3.911 . 1 282 56 57 SER HB3 H 3.911 . 1 283 56 57 SER N N 121.450 . 1 284 57 58 ARG H H 7.890 . 1 285 57 58 ARG HA H 4.206 . 1 286 57 58 ARG HB2 H 1.975 . 1 287 57 58 ARG HB3 H 1.975 . 1 288 57 58 ARG HG2 H 1.727 . 1 289 57 58 ARG HG3 H 1.727 . 1 290 57 58 ARG HD2 H 3.281 . 1 291 57 58 ARG HD3 H 3.281 . 1 292 57 58 ARG N N 123.136 . 1 293 58 59 VAL H H 7.570 . 1 294 58 59 VAL HA H 3.300 . 1 295 58 59 VAL HB H 2.048 . 1 296 58 59 VAL HG1 H 0.837 . 1 297 58 59 VAL HG2 H 1.068 . 1 298 58 59 VAL CG1 C 22.025 . 1 299 58 59 VAL CG2 C 22.985 . 1 300 58 59 VAL N N 118.835 . 1 301 59 60 ILE H H 7.324 . 1 302 59 60 ILE HA H 3.469 . 1 303 59 60 ILE HB H 1.833 . 1 304 59 60 ILE HG12 H 1.167 . 2 305 59 60 ILE HG13 H 1.213 . 2 306 59 60 ILE HG2 H 0.742 . 1 307 59 60 ILE HD1 H 0.625 . 1 308 59 60 ILE CD1 C 10.845 . 1 309 59 60 ILE N N 119.166 . 1 310 60 61 GLU H H 7.870 . 1 311 60 61 GLU N N 119.477 . 1 312 61 62 ILE H H 7.204 . 1 313 61 62 ILE HA H 3.442 . 1 314 61 62 ILE HB H 1.464 . 1 315 61 62 ILE HG13 H 1.148 . 1 316 61 62 ILE HG2 H -0.189 . 1 317 61 62 ILE HD1 H 0.692 . 1 318 61 62 ILE CD1 C 12.685 . 1 319 61 62 ILE N N 118.758 . 1 320 62 63 MET H H 7.811 . 1 321 62 63 MET HA H 3.410 . 1 322 62 63 MET HB2 H 1.712 . 2 323 62 63 MET HB3 H 1.515 . 2 324 62 63 MET HG3 H 0.340 . 1 325 62 63 MET N N 120.181 . 1 326 63 64 GLN H H 7.425 . 1 327 63 64 GLN HA H 4.241 . 1 328 63 64 GLN HB2 H 2.054 . 2 329 63 64 GLN HB3 H 2.138 . 2 330 63 64 GLN HG2 H 2.541 . 2 331 63 64 GLN HG3 H 2.376 . 2 332 63 64 GLN N N 116.203 . 1 333 64 65 LYS H H 7.469 . 1 334 64 65 LYS HA H 4.499 . 1 335 64 65 LYS HG2 H 1.848 . 1 336 64 65 LYS HG3 H 1.848 . 1 337 64 65 LYS HE2 H 2.951 . 1 338 64 65 LYS HE3 H 2.951 . 1 339 64 65 LYS N N 121.435 . 1 340 66 67 ARG H H 8.150 . 1 341 66 67 ARG HA H 4.439 . 1 342 66 67 ARG HB2 H 1.689 . 1 343 66 67 ARG HB3 H 1.689 . 1 344 66 67 ARG N N 113.043 . 1 345 67 68 CYS H H 7.750 . 1 346 67 68 CYS HA H 4.420 . 1 347 67 68 CYS HB3 H 2.755 . 1 348 67 68 CYS N N 121.972 . 1 349 68 69 GLY H H 9.698 . 1 350 68 69 GLY HA2 H 4.357 . 1 351 68 69 GLY HA3 H 4.357 . 1 352 68 69 GLY N N 116.231 . 1 353 69 70 VAL H H 9.105 . 1 354 69 70 VAL HA H 3.807 . 1 355 69 70 VAL HB H 1.744 . 1 356 69 70 VAL HG1 H 0.653 . 1 357 69 70 VAL HG2 H 0.303 . 1 358 69 70 VAL CG1 C 19.846 . 1 359 69 70 VAL CG2 C 22.642 . 1 360 69 70 VAL N N 126.498 . 1 361 70 71 PRO HB2 H 2.212 . 2 362 70 71 PRO HB3 H 1.706 . 2 363 71 72 ASP H H 8.071 . 1 364 71 72 ASP HA H 4.483 . 1 365 71 72 ASP N N 119.039 . 1 366 72 73 VAL H H 6.433 . 1 367 72 73 VAL HA H 4.281 . 1 368 72 73 VAL HB H 2.039 . 1 369 72 73 VAL HG1 H 0.908 . 1 370 72 73 VAL HG2 H 0.722 . 1 371 72 73 VAL CG1 C 21.708 . 1 372 72 73 VAL CG2 C 19.400 . 1 373 72 73 VAL N N 112.988 . 1 374 73 74 ALA H H 8.171 . 1 375 73 74 ALA HA H 4.276 . 1 376 73 74 ALA HB H 1.270 . 1 377 73 74 ALA N N 125.909 . 1 378 74 75 GLU H H 8.363 . 1 379 74 75 GLU HA H 4.051 . 1 380 74 75 GLU HB2 H 1.894 . 1 381 74 75 GLU HB3 H 1.894 . 1 382 74 75 GLU HG2 H 2.149 . 1 383 74 75 GLU HG3 H 2.149 . 1 384 74 75 GLU N N 120.787 . 1 385 75 76 TYR H H 8.097 . 1 386 75 76 TYR HA H 4.394 . 1 387 75 76 TYR HB2 H 2.941 . 1 388 75 76 TYR HB3 H 2.941 . 1 389 75 76 TYR HD1 H 6.999 . 1 390 75 76 TYR HD2 H 6.999 . 1 391 75 76 TYR N N 121.936 . 1 392 76 77 SER H H 7.738 . 1 393 76 77 SER HB2 H 3.730 . 1 394 76 77 SER HB3 H 3.730 . 1 395 76 77 SER N N 117.533 . 1 396 77 78 LEU H H 8.006 . 1 397 77 78 LEU HA H 4.092 . 1 398 77 78 LEU HB2 H 1.368 . 1 399 77 78 LEU HB3 H 1.368 . 1 400 77 78 LEU HD1 H 0.810 . 1 401 77 78 LEU HD2 H 0.753 . 1 402 77 78 LEU CD1 C 24.625 . 1 403 77 78 LEU CD2 C 23.519 . 1 404 77 78 LEU N N 123.972 . 1 405 78 79 PHE H H 7.818 . 1 406 78 79 PHE HA H 4.845 . 1 407 78 79 PHE HB2 H 3.138 . 2 408 78 79 PHE HB3 H 2.873 . 2 409 78 79 PHE HD1 H 7.247 . 1 410 78 79 PHE HD2 H 7.247 . 1 411 78 79 PHE N N 119.254 . 1 412 79 80 PRO HA H 4.331 . 1 413 79 80 PRO HB2 H 1.912 . 2 414 79 80 PRO HB3 H 2.182 . 2 415 79 80 PRO HD2 H 3.627 . 1 416 79 80 PRO HD3 H 3.627 . 1 417 80 81 ASN H H 8.085 . 1 418 80 81 ASN HA H 4.188 . 1 419 80 81 ASN HB2 H 2.706 . 1 420 80 81 ASN HB3 H 2.706 . 1 421 80 81 ASN HD21 H 6.773 . 1 422 80 81 ASN HD22 H 7.463 . 1 423 80 81 ASN N N 118.084 . 1 424 81 82 SER HA H 4.636 . 1 425 82 83 PRO HB3 H 2.078 . 1 426 82 83 PRO HG2 H 1.921 . 1 427 82 83 PRO HG3 H 1.921 . 1 428 82 83 PRO HD3 H 3.566 . 1 429 83 84 LYS H H 7.348 . 1 430 83 84 LYS HA H 4.188 . 1 431 83 84 LYS HB3 H 1.677 . 1 432 83 84 LYS HG2 H 1.225 . 2 433 83 84 LYS HG3 H 0.938 . 2 434 83 84 LYS HE2 H 2.818 . 1 435 83 84 LYS HE3 H 2.818 . 1 436 83 84 LYS N N 114.649 . 1 437 84 85 TRP H H 8.027 . 1 438 84 85 TRP HA H 4.003 . 1 439 84 85 TRP HB2 H 3.530 . 2 440 84 85 TRP HB3 H 3.088 . 2 441 84 85 TRP HD1 H 7.330 . 1 442 84 85 TRP HE1 H 10.182 . 1 443 84 85 TRP N N 122.403 . 1 444 84 85 TRP NE1 N 128.233 . 1 445 85 86 THR H H 8.815 . 1 446 85 86 THR HA H 4.586 . 1 447 85 86 THR HB H 4.555 . 1 448 85 86 THR HG2 H 1.232 . 1 449 85 86 THR N N 113.482 . 1 450 86 87 SER H H 7.729 . 1 451 86 87 SER HA H 4.665 . 1 452 86 87 SER HB2 H 4.128 . 2 453 86 87 SER HB3 H 3.963 . 2 454 86 87 SER N N 117.404 . 1 455 87 88 LYS H H 8.307 . 1 456 87 88 LYS HA H 4.139 . 1 457 87 88 LYS HB2 H 1.963 . 1 458 87 88 LYS HB3 H 1.963 . 1 459 87 88 LYS HG2 H 1.639 . 1 460 87 88 LYS HG3 H 1.639 . 1 461 87 88 LYS N N 120.359 . 1 462 88 89 VAL H H 7.422 . 1 463 88 89 VAL HA H 4.651 . 1 464 88 89 VAL HB H 1.792 . 1 465 88 89 VAL HG1 H 0.672 . 1 466 88 89 VAL HG2 H 0.672 . 1 467 88 89 VAL CG1 C 20.865 . 1 468 88 89 VAL CG2 C 20.865 . 1 469 88 89 VAL N N 117.640 . 1 470 89 90 VAL H H 8.586 . 1 471 89 90 VAL HA H 4.141 . 1 472 89 90 VAL HB H 1.575 . 1 473 89 90 VAL HG1 H 0.179 . 1 474 89 90 VAL HG2 H 0.362 . 1 475 89 90 VAL CG1 C 20.046 . 1 476 89 90 VAL CG2 C 21.518 . 1 477 89 90 VAL N N 131.500 . 1 478 90 91 THR H H 9.023 . 1 479 90 91 THR HA H 5.628 . 1 480 90 91 THR HB H 4.180 . 1 481 90 91 THR HG2 H 1.097 . 1 482 90 91 THR N N 118.204 . 1 483 91 92 TYR H H 8.571 . 1 484 91 92 TYR HA H 5.682 . 1 485 91 92 TYR HB2 H 2.589 . 2 486 91 92 TYR HB3 H 2.849 . 2 487 91 92 TYR HD1 H 6.722 . 1 488 91 92 TYR HD2 H 6.722 . 1 489 91 92 TYR HE1 H 6.528 . 1 490 91 92 TYR HE2 H 6.528 . 1 491 91 92 TYR N N 118.267 . 1 492 92 93 ARG H H 8.513 . 1 493 92 93 ARG HA H 4.646 . 1 494 92 93 ARG HB2 H 1.745 . 1 495 92 93 ARG HB3 H 1.745 . 1 496 92 93 ARG HG2 H 0.968 . 1 497 92 93 ARG HG3 H 0.968 . 1 498 92 93 ARG HD2 H 2.829 . 2 499 92 93 ARG HD3 H 2.658 . 2 500 92 93 ARG N N 120.247 . 1 501 93 94 ILE H H 8.848 . 1 502 93 94 ILE HA H 4.619 . 1 503 93 94 ILE HB H 1.723 . 1 504 93 94 ILE HG12 H 0.912 . 1 505 93 94 ILE HG13 H 0.912 . 1 506 93 94 ILE HG2 H 0.099 . 1 507 93 94 ILE HD1 H 1.124 . 1 508 93 94 ILE CD1 C 15.150 . 1 509 93 94 ILE N N 128.424 . 1 510 94 95 VAL H H 9.487 . 1 511 94 95 VAL HA H 4.000 . 1 512 94 95 VAL HB H 2.184 . 1 513 94 95 VAL HG1 H 0.990 . 1 514 94 95 VAL HG2 H 0.990 . 1 515 94 95 VAL CG1 C 21.378 . 1 516 94 95 VAL N N 126.384 . 1 517 95 96 SER H H 7.440 . 1 518 95 96 SER HA H 4.705 . 1 519 95 96 SER N N 113.348 . 1 520 96 97 TYR H H 8.254 . 1 521 96 97 TYR N N 117.007 . 1 522 97 98 THR HB H 2.518 . 1 523 97 98 THR HG2 H 0.281 . 1 524 98 99 ARG H H 8.904 . 1 525 98 99 ARG HA H 4.338 . 1 526 98 99 ARG HB2 H 1.826 . 1 527 98 99 ARG HB3 H 1.826 . 1 528 98 99 ARG HG2 H 1.771 . 1 529 98 99 ARG HG3 H 1.771 . 1 530 98 99 ARG N N 128.265 . 1 531 99 100 ASP H H 8.683 . 1 532 99 100 ASP HA H 4.335 . 1 533 99 100 ASP HB2 H 2.606 . 2 534 99 100 ASP HB3 H 3.183 . 2 535 99 100 ASP N N 120.374 . 1 536 100 101 LEU H H 6.899 . 1 537 100 101 LEU HA H 4.933 . 1 538 100 101 LEU HB3 H 1.011 . 1 539 100 101 LEU HG H 1.338 . 1 540 100 101 LEU HD1 H 0.412 . 1 541 100 101 LEU HD2 H 1.032 . 1 542 100 101 LEU CD1 C 25.074 . 1 543 100 101 LEU CD2 C 24.167 . 1 544 100 101 LEU N N 116.897 . 1 545 102 103 HIS HA H 4.167 . 1 546 102 103 HIS HB2 H 2.487 . 1 547 103 104 ILE H H 8.274 . 1 548 103 104 ILE HA H 4.173 . 1 549 103 104 ILE HB H 1.878 . 1 550 103 104 ILE HG12 H 1.225 . 1 551 103 104 ILE HG13 H 1.225 . 1 552 103 104 ILE HG2 H 0.964 . 1 553 103 104 ILE HD1 H 0.921 . 1 554 103 104 ILE CD1 C 13.823 . 1 555 103 104 ILE N N 115.397 . 1 556 104 105 THR H H 6.943 . 1 557 104 105 THR HA H 4.016 . 1 558 104 105 THR HB H 4.227 . 1 559 104 105 THR HG2 H 1.353 . 1 560 104 105 THR N N 119.399 . 1 561 105 106 VAL H H 7.403 . 1 562 105 106 VAL HA H 3.414 . 1 563 105 106 VAL HB H 2.432 . 1 564 105 106 VAL HG1 H 0.850 . 1 565 105 106 VAL HG2 H 0.557 . 1 566 105 106 VAL CG1 C 20.944 . 1 567 105 106 VAL CG2 C 24.303 . 1 568 105 106 VAL N N 123.242 . 1 569 106 107 ASP H H 8.611 . 1 570 106 107 ASP HB2 H 2.971 . 2 571 106 107 ASP HB3 H 2.656 . 2 572 106 107 ASP N N 119.956 . 1 573 107 108 ARG H H 8.366 . 1 574 107 108 ARG HA H 4.090 . 1 575 107 108 ARG HB3 H 1.974 . 1 576 107 108 ARG HG2 H 2.103 . 1 577 107 108 ARG HE H 7.795 . 1 578 107 108 ARG N N 121.004 . 1 579 107 108 ARG NE N 119.470 . 1 580 108 109 LEU H H 8.764 . 1 581 108 109 LEU HA H 4.290 . 1 582 108 109 LEU HB3 H 1.366 . 1 583 108 109 LEU HG H 2.348 . 1 584 108 109 LEU HD1 H 1.075 . 1 585 108 109 LEU HD2 H 1.057 . 1 586 108 109 LEU CD1 C 26.373 . 1 587 108 109 LEU CD2 C 22.348 . 1 588 108 109 LEU N N 121.533 . 1 589 109 110 VAL H H 8.752 . 1 590 109 110 VAL HA H 3.371 . 1 591 109 110 VAL HB H 2.251 . 1 592 109 110 VAL HG1 H 0.586 . 1 593 109 110 VAL HG2 H 1.099 . 1 594 109 110 VAL CG1 C 22.326 . 1 595 109 110 VAL CG2 C 24.121 . 1 596 109 110 VAL N N 120.331 . 1 597 110 111 SER H H 7.608 . 1 598 110 111 SER HA H 4.270 . 1 599 110 111 SER HB2 H 4.040 . 1 600 110 111 SER HB3 H 4.040 . 1 601 110 111 SER N N 112.817 . 1 602 111 112 LYS H H 8.129 . 1 603 111 112 LYS HA H 4.042 . 1 604 111 112 LYS HB2 H 1.907 . 1 605 111 112 LYS HB3 H 1.907 . 1 606 111 112 LYS HG2 H 1.673 . 1 607 111 112 LYS HG3 H 1.673 . 1 608 111 112 LYS N N 122.404 . 1 609 112 113 ALA H H 8.260 . 1 610 112 113 ALA HA H 4.077 . 1 611 112 113 ALA HB H 1.270 . 1 612 112 113 ALA N N 124.107 . 1 613 113 114 LEU H H 8.014 . 1 614 113 114 LEU HA H 3.722 . 1 615 113 114 LEU HB2 H 0.596 . 2 616 113 114 LEU HB3 H 1.334 . 2 617 113 114 LEU HG H 0.644 . 1 618 113 114 LEU HD1 H -0.421 . 1 619 113 114 LEU HD2 H -0.219 . 1 620 113 114 LEU CD1 C 24.487 . 1 621 113 114 LEU CD2 C 22.017 . 1 622 113 114 LEU N N 116.223 . 1 623 114 115 ASN H H 8.207 . 1 624 114 115 ASN HA H 4.529 . 1 625 114 115 ASN HB2 H 2.993 . 2 626 114 115 ASN HB3 H 2.795 . 2 627 114 115 ASN HD21 H 7.508 . 1 628 114 115 ASN HD22 H 6.838 . 1 629 114 115 ASN N N 116.630 . 1 630 114 115 ASN ND2 N 113.960 . 1 631 115 116 MET H H 7.917 . 1 632 115 116 MET HA H 4.013 . 1 633 115 116 MET HB2 H 1.605 . 2 634 115 116 MET HB3 H 2.194 . 2 635 115 116 MET HE H 1.745 . 1 636 115 116 MET N N 122.059 . 1 637 116 117 TRP H H 6.770 . 1 638 116 117 TRP HA H 4.510 . 1 639 116 117 TRP HB2 H 3.040 . 1 640 116 117 TRP HB3 H 3.040 . 1 641 116 117 TRP HD1 H 7.049 . 1 642 116 117 TRP HE1 H 10.277 . 1 643 116 117 TRP HE3 H 7.435 . 1 644 116 117 TRP HZ2 H 7.162 . 1 645 116 117 TRP N N 117.115 . 1 646 116 117 TRP NE1 N 129.319 . 1 647 117 118 GLY H H 9.295 . 1 648 117 118 GLY HA2 H 3.902 . 2 649 117 118 GLY HA3 H 4.233 . 2 650 117 118 GLY N N 104.410 . 1 651 118 119 LYS H H 7.939 . 1 652 118 119 LYS HA H 4.177 . 1 653 118 119 LYS HB2 H 2.022 . 2 654 118 119 LYS HB3 H 1.803 . 2 655 118 119 LYS HG2 H 1.360 . 1 656 118 119 LYS HG3 H 1.360 . 1 657 118 119 LYS HE2 H 3.007 . 1 658 118 119 LYS HE3 H 3.007 . 1 659 118 119 LYS N N 118.601 . 1 660 119 120 GLU H H 7.762 . 1 661 119 120 GLU HA H 4.808 . 1 662 119 120 GLU HB2 H 2.038 . 1 663 119 120 GLU HB3 H 2.038 . 1 664 119 120 GLU N N 113.757 . 1 665 120 121 ILE H H 7.522 . 1 666 120 121 ILE HA H 5.321 . 1 667 120 121 ILE HB H 1.734 . 1 668 120 121 ILE HG12 H 1.711 . 1 669 120 121 ILE HG13 H 1.711 . 1 670 120 121 ILE HG2 H 1.292 . 1 671 120 121 ILE HD1 H 0.549 . 1 672 120 121 ILE CD1 C 14.318 . 1 673 120 121 ILE N N 111.266 . 1 674 121 122 PRO HA H 4.621 . 1 675 121 122 PRO HB2 H 2.252 . 2 676 121 122 PRO HB3 H 1.986 . 2 677 121 122 PRO HG2 H 1.999 . 1 678 121 122 PRO HG3 H 1.999 . 1 679 121 122 PRO HD2 H 3.271 . 1 680 121 122 PRO HD3 H 3.271 . 1 681 122 123 LEU H H 6.849 . 1 682 122 123 LEU HA H 4.281 . 1 683 122 123 LEU HB2 H 0.836 . 1 684 122 123 LEU HB3 H 0.836 . 1 685 122 123 LEU HD1 H 0.452 . 1 686 122 123 LEU HD2 H 0.474 . 1 687 122 123 LEU CD1 C 23.700 . 1 688 122 123 LEU CD2 C 23.808 . 1 689 122 123 LEU N N 121.857 . 1 690 123 124 HIS H H 7.702 . 1 691 123 124 HIS HA H 4.550 . 1 692 123 124 HIS HB2 H 3.047 . 2 693 123 124 HIS HB3 H 2.844 . 2 694 123 124 HIS HD1 H 10.040 . 1 695 123 124 HIS N N 121.084 . 1 696 124 125 PHE H H 8.258 . 1 697 124 125 PHE HA H 5.799 . 1 698 124 125 PHE HB2 H 2.782 . 2 699 124 125 PHE HB3 H 2.950 . 2 700 124 125 PHE HD1 H 7.089 . 1 701 124 125 PHE HD2 H 7.089 . 1 702 124 125 PHE N N 120.457 . 1 703 125 126 ARG H H 8.402 . 1 704 125 126 ARG HA H 4.653 . 1 705 125 126 ARG HB2 H 1.421 . 1 706 125 126 ARG HB3 H 1.421 . 1 707 125 126 ARG HG2 H 1.481 . 2 708 125 126 ARG HG3 H 1.307 . 2 709 125 126 ARG HE H 6.487 . 1 710 125 126 ARG N N 123.983 . 1 711 126 127 LYS H H 8.470 . 1 712 126 127 LYS HA H 3.361 . 1 713 126 127 LYS HB2 H 1.534 . 2 714 126 127 LYS HB3 H 1.340 . 2 715 126 127 LYS HG2 H 1.521 . 2 716 126 127 LYS HG3 H 1.359 . 2 717 126 127 LYS N N 130.284 . 1 718 127 128 VAL H H 8.633 . 1 719 127 128 VAL HA H 4.510 . 1 720 127 128 VAL HB H 1.901 . 1 721 127 128 VAL HG1 H 0.711 . 1 722 127 128 VAL HG2 H 0.732 . 1 723 127 128 VAL CG1 C 20.492 . 1 724 127 128 VAL CG2 C 21.046 . 1 725 127 128 VAL N N 125.047 . 1 726 128 129 VAL H H 8.481 . 1 727 128 129 VAL HA H 4.286 . 1 728 128 129 VAL HB H 2.238 . 1 729 128 129 VAL HG1 H 0.809 . 1 730 128 129 VAL HG2 H 0.789 . 1 731 128 129 VAL CG1 C 19.580 . 1 732 128 129 VAL CG2 C 21.141 . 1 733 128 129 VAL N N 117.481 . 1 734 129 130 TRP H H 7.438 . 1 735 129 130 TRP HA H 4.686 . 1 736 129 130 TRP HB2 H 3.213 . 1 737 129 130 TRP HB3 H 3.213 . 1 738 129 130 TRP HD1 H 7.197 . 1 739 129 130 TRP HE1 H 10.151 . 1 740 129 130 TRP HE3 H 7.624 . 1 741 129 130 TRP HZ2 H 7.480 . 1 742 129 130 TRP HZ3 H 7.208 . 1 743 129 130 TRP N N 119.466 . 1 744 129 130 TRP NE1 N 130.383 . 1 745 130 131 GLY H H 8.089 . 1 746 130 131 GLY HA2 H 3.634 . 2 747 130 131 GLY HA3 H 3.957 . 2 748 130 131 GLY N N 109.306 . 1 749 131 132 THR H H 8.211 . 1 750 131 132 THR HA H 4.120 . 1 751 131 132 THR HB H 4.068 . 1 752 131 132 THR HG2 H 1.157 . 1 753 131 132 THR N N 116.125 . 1 754 132 133 ALA H H 7.926 . 1 755 132 133 ALA HA H 4.487 . 1 756 132 133 ALA HB H 0.917 . 1 757 132 133 ALA N N 129.932 . 1 758 133 134 ASP H H 8.243 . 1 759 133 134 ASP HA H 4.442 . 1 760 133 134 ASP HB3 H 2.020 . 1 761 133 134 ASP N N 122.938 . 1 762 134 135 ILE H H 8.804 . 1 763 134 135 ILE HA H 4.093 . 1 764 134 135 ILE HB H 1.941 . 1 765 134 135 ILE HG12 H 1.828 . 1 766 134 135 ILE HG13 H 1.828 . 1 767 134 135 ILE HG2 H 0.964 . 1 768 134 135 ILE HD1 H 0.677 . 1 769 134 135 ILE CD1 C 13.676 . 1 770 134 135 ILE N N 125.538 . 1 771 135 136 MET H H 7.421 . 1 772 135 136 MET HA H 5.177 . 1 773 135 136 MET HB2 H 2.655 . 2 774 135 136 MET HB3 H 2.204 . 2 775 135 136 MET HG2 H 1.882 . 2 776 135 136 MET HG3 H 1.196 . 2 777 135 136 MET HE H 2.219 . 1 778 135 136 MET N N 127.501 . 1 779 136 137 ILE H H 9.099 . 1 780 136 137 ILE HA H 5.577 . 1 781 136 137 ILE HB H 1.879 . 1 782 136 137 ILE HG12 H 0.954 . 1 783 136 137 ILE HG13 H 0.954 . 1 784 136 137 ILE HG2 H 0.964 . 1 785 136 137 ILE HD1 H 0.919 . 1 786 136 137 ILE N N 125.040 . 1 787 137 138 GLY H H 8.566 . 1 788 137 138 GLY HA2 H 3.979 . 2 789 137 138 GLY HA3 H 4.701 . 2 790 137 138 GLY N N 112.079 . 1 791 138 139 PHE H H 7.864 . 1 792 138 139 PHE HA H 5.458 . 1 793 138 139 PHE HB2 H 2.547 . 1 794 138 139 PHE HB3 H 2.547 . 1 795 138 139 PHE HD1 H 6.967 . 1 796 138 139 PHE HD2 H 6.967 . 1 797 138 139 PHE N N 119.490 . 1 798 139 140 ALA H H 8.941 . 1 799 139 140 ALA HA H 4.735 . 1 800 139 140 ALA HB H 0.899 . 1 801 139 140 ALA N N 123.884 . 1 802 140 141 ARG H H 8.530 . 1 803 140 141 ARG HA H 5.074 . 1 804 140 141 ARG HB2 H 1.769 . 1 805 140 141 ARG HB3 H 1.769 . 1 806 140 141 ARG HG2 H 1.548 . 1 807 140 141 ARG N N 118.652 . 1 808 141 142 GLY H H 8.979 . 1 809 141 142 GLY HA2 H 3.946 . 1 810 141 142 GLY N N 108.873 . 1 811 142 143 ALA HB H 1.541 . 1 812 143 144 HIS H H 8.988 . 1 813 143 144 HIS N N 120.315 . 1 814 144 145 GLY HA2 H 3.601 . 2 815 144 145 GLY HA3 H 4.235 . 2 816 145 146 ASP H H 7.090 . 1 817 145 146 ASP HA H 4.652 . 1 818 145 146 ASP HB2 H 2.772 . 1 819 145 146 ASP HB3 H 2.772 . 1 820 145 146 ASP N N 117.811 . 1 821 146 147 SER H H 8.220 . 1 822 146 147 SER HA H 4.140 . 1 823 147 148 TYR H H 7.458 . 1 824 147 148 TYR HA H 4.788 . 1 825 147 148 TYR HB2 H 2.214 . 2 826 147 148 TYR HB3 H 1.388 . 2 827 147 148 TYR HD1 H 6.526 . 1 828 147 148 TYR HD2 H 6.526 . 1 829 147 148 TYR N N 121.097 . 1 830 148 149 PRO HB2 H 1.963 . 1 831 148 149 PRO HB3 H 1.963 . 1 832 148 149 PRO HG2 H 1.977 . 1 833 148 149 PRO HG3 H 1.977 . 1 834 148 149 PRO HD2 H 3.213 . 2 835 148 149 PRO HD3 H 3.563 . 2 836 149 150 PHE H H 8.037 . 1 837 149 150 PHE N N 120.733 . 1 838 150 151 ASP H H 7.515 . 1 839 150 151 ASP HA H 4.843 . 1 840 150 151 ASP HB2 H 2.725 . 2 841 150 151 ASP HB3 H 3.439 . 2 842 150 151 ASP N N 115.589 . 1 843 151 152 GLY H H 9.075 . 1 844 151 152 GLY HA2 H 4.389 . 1 845 151 152 GLY HA3 H 4.389 . 1 846 151 152 GLY N N 110.603 . 1 847 152 153 PRO HA H 4.026 . 1 848 152 153 PRO HB2 H 2.224 . 1 849 152 153 PRO HB3 H 2.224 . 1 850 152 153 PRO HG2 H 2.055 . 1 851 152 153 PRO HG3 H 2.055 . 1 852 153 154 GLY H H 11.385 . 1 853 153 154 GLY HA2 H 3.365 . 2 854 153 154 GLY HA3 H 4.105 . 2 855 153 154 GLY N N 118.786 . 1 856 154 155 ASN H H 9.230 . 1 857 154 155 ASN HA H 4.198 . 1 858 154 155 ASN HB2 H 3.176 . 2 859 154 155 ASN HB3 H 2.961 . 2 860 154 155 ASN HD21 H 6.956 . 1 861 154 155 ASN HD22 H 7.472 . 1 862 154 155 ASN N N 120.675 . 1 863 154 155 ASN ND2 N 115.275 . 1 864 155 156 THR H H 9.494 . 1 865 155 156 THR HA H 5.501 . 1 866 155 156 THR HB H 4.402 . 1 867 155 156 THR HG2 H 1.587 . 1 868 155 156 THR N N 118.573 . 1 869 156 157 LEU H H 8.488 . 1 870 156 157 LEU HA H 4.942 . 1 871 156 157 LEU HB2 H 1.671 . 1 872 156 157 LEU HB3 H 1.671 . 1 873 156 157 LEU HG H 0.710 . 1 874 156 157 LEU HD1 H 0.544 . 2 875 156 157 LEU HD2 H 0.578 . 2 876 156 157 LEU CD1 C 22.540 . 2 877 156 157 LEU CD2 C 25.832 . 2 878 156 157 LEU N N 122.624 . 1 879 157 158 ALA H H 7.550 . 1 880 157 158 ALA HA H 5.007 . 1 881 157 158 ALA HB H 1.484 . 1 882 157 158 ALA N N 115.250 . 1 883 158 159 HIS H H 8.756 . 1 884 158 159 HIS HA H 4.617 . 1 885 158 159 HIS HB2 H 3.103 . 2 886 158 159 HIS HB3 H 2.357 . 2 887 158 159 HIS HE1 H 6.486 . 1 888 158 159 HIS N N 111.809 . 1 889 159 160 ALA H H 6.105 . 1 890 159 160 ALA HA H 4.657 . 1 891 159 160 ALA HB H 1.346 . 1 892 159 160 ALA N N 118.352 . 1 893 160 161 PHE H H 7.896 . 1 894 160 161 PHE HA H 4.464 . 1 895 160 161 PHE HB2 H 3.032 . 1 896 160 161 PHE HB3 H 3.032 . 1 897 160 161 PHE HD1 H 7.106 . 1 898 160 161 PHE HD2 H 7.106 . 1 899 160 161 PHE HE1 H 6.730 . 1 900 160 161 PHE HE2 H 6.730 . 1 901 160 161 PHE N N 117.880 . 1 902 161 162 ALA H H 8.087 . 1 903 161 162 ALA HA H 4.464 . 1 904 161 162 ALA HB H 1.140 . 1 905 161 162 ALA N N 123.573 . 1 906 162 163 PRO HA H 2.871 . 1 907 162 163 PRO HB2 H 0.502 . 2 908 162 163 PRO HB3 H -0.305 . 2 909 162 163 PRO HD2 H 2.981 . 1 910 163 164 GLY H H 5.978 . 1 911 163 164 GLY HA2 H 4.138 . 2 912 163 164 GLY HA3 H 3.755 . 2 913 163 164 GLY N N 107.236 . 1 914 165 166 GLY H H 9.130 . 1 915 166 167 LEU HA H 4.153 . 1 916 166 167 LEU HB2 H 1.220 . 2 917 166 167 LEU HB3 H 0.718 . 2 918 166 167 LEU HD1 H 0.667 . 1 919 166 167 LEU HD2 H 0.613 . 1 920 166 167 LEU CD1 C 24.745 . 1 921 166 167 LEU CD2 C 23.769 . 1 922 167 168 GLY H H 7.764 . 1 923 167 168 GLY HA2 H 3.035 . 2 924 167 168 GLY HA3 H 3.768 . 2 925 167 168 GLY N N 103.196 . 1 926 168 169 GLY H H 7.685 . 1 927 168 169 GLY HA2 H 4.174 . 2 928 168 169 GLY HA3 H 4.747 . 2 929 168 169 GLY N N 121.112 . 1 930 169 170 ASP H H 8.589 . 1 931 169 170 ASP N N 123.795 . 1 932 170 171 ALA H H 8.334 . 1 933 170 171 ALA HA H 4.704 . 1 934 170 171 ALA HB H 1.121 . 1 935 170 171 ALA N N 119.463 . 1 936 171 172 HIS H H 8.510 . 1 937 171 172 HIS HA H 5.719 . 1 938 171 172 HIS HB2 H 2.891 . 2 939 171 172 HIS HB3 H 2.587 . 2 940 171 172 HIS HD2 H 7.109 . 1 941 171 172 HIS N N 120.246 . 1 942 172 173 PHE H H 8.448 . 1 943 172 173 PHE HB2 H 1.311 . 2 944 172 173 PHE HB3 H 2.373 . 2 945 172 173 PHE HD1 H 6.608 . 1 946 172 173 PHE HD2 H 6.608 . 1 947 172 173 PHE HE1 H 6.658 . 1 948 172 173 PHE HE2 H 6.658 . 1 949 172 173 PHE N N 121.193 . 1 950 173 174 ASP H H 7.908 . 1 951 173 174 ASP HA H 3.896 . 1 952 173 174 ASP HB2 H 2.734 . 1 953 173 174 ASP HB3 H 2.734 . 1 954 173 174 ASP N N 123.971 . 1 955 174 175 GLU H H 9.497 . 1 956 174 175 GLU HB2 H 2.062 . 2 957 174 175 GLU HB3 H 1.778 . 2 958 174 175 GLU HG2 H 2.570 . 1 959 174 175 GLU HG3 H 2.570 . 1 960 174 175 GLU N N 132.634 . 1 961 175 176 ASP H H 8.759 . 1 962 175 176 ASP HA H 4.797 . 1 963 175 176 ASP HB2 H 2.529 . 1 964 175 176 ASP HB3 H 2.529 . 1 965 175 176 ASP N N 117.301 . 1 966 176 177 GLU H H 7.157 . 1 967 176 177 GLU HB2 H 1.791 . 1 968 176 177 GLU HB3 H 1.791 . 1 969 176 177 GLU HG3 H 2.722 . 1 970 176 177 GLU N N 116.536 . 1 971 177 178 ARG H H 7.538 . 1 972 177 178 ARG HA H 4.641 . 1 973 177 178 ARG HB2 H 1.724 . 1 974 177 178 ARG HB3 H 1.724 . 1 975 177 178 ARG HG2 H 1.494 . 1 976 177 178 ARG HG3 H 1.494 . 1 977 177 178 ARG N N 121.895 . 1 978 178 179 TRP H H 8.798 . 1 979 178 179 TRP HA H 5.113 . 1 980 178 179 TRP HB2 H 3.084 . 1 981 178 179 TRP HB3 H 3.084 . 1 982 178 179 TRP HD1 H 7.529 . 1 983 178 179 TRP HE1 H 10.213 . 1 984 178 179 TRP HZ2 H 8.128 . 1 985 178 179 TRP N N 129.222 . 1 986 178 179 TRP NE1 N 129.214 . 1 987 179 180 THR H H 8.953 . 1 988 179 180 THR HA H 4.953 . 1 989 179 180 THR HB H 4.113 . 1 990 179 180 THR HG2 H 0.879 . 1 991 179 180 THR N N 112.844 . 1 992 180 181 ASP H H 8.494 . 1 993 180 181 ASP HA H 4.422 . 1 994 180 181 ASP HB2 H 2.410 . 2 995 180 181 ASP HB3 H 3.051 . 2 996 180 181 ASP N N 122.262 . 1 997 181 182 GLY H H 8.577 . 1 998 181 182 GLY HA2 H 3.814 . 1 999 181 182 GLY HA3 H 3.814 . 1 1000 181 182 GLY N N 110.047 . 1 1001 182 183 SER H H 8.162 . 1 1002 182 183 SER HA H 4.599 . 1 1003 182 183 SER HB2 H 3.959 . 1 1004 182 183 SER HB3 H 3.959 . 1 1005 182 183 SER N N 115.564 . 1 1006 183 184 SER H H 7.819 . 1 1007 183 184 SER HB2 H 3.879 . 1 1008 183 184 SER HB3 H 3.879 . 1 1009 183 184 SER N N 117.066 . 1 1010 184 185 LEU H H 8.104 . 1 1011 184 185 LEU HA H 4.351 . 1 1012 184 185 LEU HB2 H 1.599 . 1 1013 184 185 LEU HB3 H 1.599 . 1 1014 184 185 LEU HG H 1.603 . 1 1015 184 185 LEU HD1 H 0.879 . 1 1016 184 185 LEU HD2 H 0.869 . 1 1017 184 185 LEU CD2 C 23.289 . 1 1018 184 185 LEU N N 121.954 . 1 1019 185 186 GLY H H 7.950 . 1 1020 185 186 GLY N N 108.801 . 1 1021 186 187 ILE H H 8.879 . 1 1022 186 187 ILE HA H 3.739 . 1 1023 186 187 ILE HB H 1.125 . 1 1024 186 187 ILE HG12 H 1.061 . 1 1025 186 187 ILE HG13 H 1.061 . 1 1026 186 187 ILE HG2 H 0.194 . 1 1027 186 187 ILE HD1 H 0.138 . 1 1028 186 187 ILE CD1 C 9.205 . 1 1029 186 187 ILE N N 123.138 . 1 1030 187 188 ASN H H 8.561 . 1 1031 187 188 ASN HA H 4.396 . 1 1032 187 188 ASN HB2 H 2.974 . 1 1033 187 188 ASN N N 126.819 . 1 1034 188 189 PHE H H 9.350 . 1 1035 188 189 PHE HA H 4.591 . 1 1036 188 189 PHE HD1 H 6.584 . 1 1037 188 189 PHE HD2 H 6.584 . 1 1038 188 189 PHE HE1 H 5.806 . 1 1039 188 189 PHE HE2 H 5.806 . 1 1040 188 189 PHE N N 129.951 . 1 1041 189 190 LEU H H 8.540 . 1 1042 189 190 LEU HA H 3.833 . 1 1043 189 190 LEU HD1 H 0.943 . 2 1044 189 190 LEU HD2 H 1.083 . 2 1045 189 190 LEU CD1 C 23.278 . 1 1046 189 190 LEU N N 119.050 . 1 1047 191 192 ALA H H 7.973 . 1 1048 191 192 ALA HA H 4.297 . 1 1049 191 192 ALA HB H 1.799 . 1 1050 191 192 ALA N N 120.241 . 1 1051 192 193 ALA H H 9.276 . 1 1052 192 193 ALA HA H 4.017 . 1 1053 192 193 ALA HB H 0.540 . 1 1054 192 193 ALA N N 121.418 . 1 1055 193 194 THR H H 8.213 . 1 1056 193 194 THR HA H 3.815 . 1 1057 193 194 THR HG2 H 1.113 . 1 1058 193 194 THR N N 116.872 . 1 1059 194 195 HIS H H 7.789 . 1 1060 194 195 HIS HA H 4.261 . 1 1061 194 195 HIS HB2 H 3.426 . 2 1062 194 195 HIS HB3 H 3.057 . 2 1063 194 195 HIS N N 120.292 . 1 1064 195 196 ALA H H 8.700 . 1 1065 195 196 ALA HA H 4.180 . 1 1066 195 196 ALA HB H 1.314 . 1 1067 195 196 ALA N N 121.407 . 1 1068 196 197 LEU H H 8.704 . 1 1069 196 197 LEU HA H 4.158 . 1 1070 196 197 LEU HB2 H 1.814 . 2 1071 196 197 LEU HB3 H 1.118 . 2 1072 196 197 LEU HG H 1.779 . 1 1073 196 197 LEU HD1 H 0.675 . 1 1074 196 197 LEU HD2 H 0.745 . 1 1075 196 197 LEU CD1 C 25.770 . 1 1076 196 197 LEU CD2 C 22.386 . 1 1077 196 197 LEU N N 114.903 . 1 1078 197 198 GLY H H 7.527 . 1 1079 197 198 GLY HA2 H 3.609 . 2 1080 197 198 GLY HA3 H 2.274 . 2 1081 197 198 GLY N N 107.831 . 1 1082 198 199 HIS H H 7.197 . 1 1083 198 199 HIS HA H 4.819 . 1 1084 198 199 HIS HB2 H 2.514 . 2 1085 198 199 HIS HB3 H 3.779 . 2 1086 198 199 HIS HD2 H 6.983 . 1 1087 198 199 HIS HE1 H 6.939 . 1 1088 198 199 HIS N N 122.091 . 1 1089 199 200 SER H H 7.876 . 1 1090 199 200 SER HA H 4.448 . 1 1091 199 200 SER N N 118.631 . 1 1092 200 201 LEU H H 7.086 . 1 1093 200 201 LEU HB2 H 1.619 . 2 1094 200 201 LEU HB3 H 1.595 . 2 1095 200 201 LEU HG H 0.532 . 1 1096 200 201 LEU HD1 H 0.422 . 1 1097 200 201 LEU HD2 H 0.869 . 1 1098 200 201 LEU CD1 C 25.024 . 1 1099 200 201 LEU CD2 C 22.521 . 1 1100 200 201 LEU N N 114.774 . 1 1101 201 202 GLY H H 8.202 . 1 1102 201 202 GLY N N 108.320 . 1 1103 202 203 MET H H 8.194 . 1 1104 202 203 MET HA H 4.490 . 1 1105 202 203 MET HB2 H 1.890 . 1 1106 202 203 MET HB3 H 1.890 . 1 1107 202 203 MET HE H 2.464 . 1 1108 202 203 MET N N 119.697 . 1 1109 203 204 GLY H H 8.408 . 1 1110 203 204 GLY HA2 H 3.701 . 2 1111 203 204 GLY HA3 H 4.490 . 2 1112 203 204 GLY N N 109.730 . 1 1113 204 205 HIS H H 8.357 . 1 1114 204 205 HIS HA H 5.386 . 1 1115 204 205 HIS HB2 H 3.250 . 2 1116 204 205 HIS HB3 H 3.096 . 2 1117 204 205 HIS HD2 H 6.988 . 1 1118 204 205 HIS N N 115.868 . 1 1119 205 206 SER H H 7.211 . 1 1120 205 206 SER HA H 4.721 . 1 1121 205 206 SER HB2 H 3.236 . 1 1122 205 206 SER N N 115.469 . 1 1123 206 207 SER H H 8.286 . 1 1124 206 207 SER HA H 3.721 . 1 1125 206 207 SER HB2 H 3.229 . 1 1126 206 207 SER HB3 H 3.229 . 1 1127 206 207 SER N N 119.200 . 1 1128 207 208 ASP H H 8.536 . 1 1129 207 208 ASP HB2 H 2.401 . 1 1130 207 208 ASP HB3 H 2.401 . 1 1131 207 208 ASP N N 126.770 . 1 1132 209 210 ASN H H 8.370 . 1 1133 209 210 ASN HA H 4.616 . 1 1134 209 210 ASN HB2 H 2.741 . 1 1135 209 210 ASN HB3 H 2.741 . 1 1136 209 210 ASN HD21 H 6.907 . 1 1137 209 210 ASN HD22 H 7.908 . 1 1138 209 210 ASN N N 115.876 . 1 1139 209 210 ASN ND2 N 115.945 . 1 1140 210 211 ALA H H 8.184 . 1 1141 210 211 ALA HA H 4.154 . 1 1142 210 211 ALA HB H 1.748 . 1 1143 210 211 ALA N N 124.922 . 1 1144 211 212 VAL H H 11.556 . 1 1145 211 212 VAL HA H 4.250 . 1 1146 211 212 VAL HG1 H 0.814 . 1 1147 211 212 VAL HG2 H 0.858 . 1 1148 211 212 VAL N N 130.436 . 1 1149 212 213 MET H H 7.741 . 1 1150 212 213 MET N N 113.324 . 1 1151 213 214 TYR H H 7.887 . 1 1152 213 214 TYR HB2 H 3.816 . 2 1153 213 214 TYR HB3 H 2.956 . 2 1154 213 214 TYR HD1 H 7.361 . 1 1155 213 214 TYR HD2 H 7.361 . 1 1156 213 214 TYR HE1 H 6.851 . 1 1157 213 214 TYR HE2 H 6.851 . 1 1158 213 214 TYR N N 130.015 . 1 1159 214 215 PRO HG2 H 1.617 . 1 1160 214 215 PRO HG3 H 1.617 . 1 1161 214 215 PRO HD2 H 2.860 . 1 1162 214 215 PRO HD3 H 2.860 . 1 1163 215 216 THR H H 6.398 . 1 1164 215 216 THR HA H 4.404 . 1 1165 215 216 THR HB H 4.404 . 1 1166 215 216 THR HG2 H 1.194 . 1 1167 215 216 THR N N 104.749 . 1 1168 216 217 TYR H H 8.338 . 1 1169 216 217 TYR N N 124.733 . 1 1170 217 218 GLY H H 7.685 . 1 1171 217 218 GLY HA3 H 3.980 . 1 1172 217 218 GLY N N 116.288 . 1 1173 218 219 ASN H H 8.221 . 1 1174 218 219 ASN HA H 4.620 . 1 1175 218 219 ASN N N 119.920 . 1 1176 219 220 GLY H H 8.072 . 1 1177 219 220 GLY HA2 H 3.743 . 1 1178 219 220 GLY N N 109.601 . 1 1179 220 221 ASP H H 8.280 . 1 1180 220 221 ASP N N 123.006 . 1 1181 222 223 GLN H H 8.232 . 1 1182 222 223 GLN N N 116.666 . 1 1183 223 224 ASN H H 7.958 . 1 1184 223 224 ASN N N 118.361 . 1 1185 224 225 PHE HB2 H 3.123 . 1 1186 224 225 PHE HE1 H 7.138 . 1 1187 224 225 PHE HE2 H 7.138 . 1 1188 225 226 LYS H H 7.736 . 1 1189 225 226 LYS HA H 4.416 . 1 1190 225 226 LYS HB2 H 1.830 . 1 1191 225 226 LYS HB3 H 1.830 . 1 1192 225 226 LYS HG2 H 1.208 . 1 1193 225 226 LYS HG3 H 1.208 . 1 1194 225 226 LYS N N 121.795 . 1 1195 226 227 LEU H H 7.975 . 1 1196 226 227 LEU HA H 4.096 . 1 1197 226 227 LEU HB2 H 1.531 . 2 1198 226 227 LEU HB3 H 1.286 . 2 1199 226 227 LEU HD1 H 0.227 . 1 1200 226 227 LEU HD2 H -0.391 . 1 1201 226 227 LEU CD1 C 25.810 . 1 1202 226 227 LEU CD2 C 20.389 . 1 1203 226 227 LEU N N 119.165 . 1 1204 227 228 SER H H 9.654 . 1 1205 227 228 SER HA H 4.676 . 1 1206 227 228 SER N N 120.560 . 1 1207 228 229 GLN HA H 4.674 . 1 1208 229 230 ASP H H 8.113 . 1 1209 229 230 ASP HA H 4.374 . 1 1210 230 231 ASP H H 7.396 . 1 1211 230 231 ASP HA H 4.338 . 1 1212 230 231 ASP HB2 H 2.806 . 2 1213 230 231 ASP HB3 H 2.448 . 2 1214 230 231 ASP N N 119.808 . 1 1215 231 232 ILE H H 8.102 . 1 1216 231 232 ILE HA H 3.655 . 1 1217 231 232 ILE HB H 1.614 . 1 1218 231 232 ILE HG12 H 0.682 . 1 1219 231 232 ILE HG13 H 0.682 . 1 1220 231 232 ILE HG2 H 0.830 . 1 1221 231 232 ILE HD1 H 0.688 . 1 1222 231 232 ILE CD1 C 13.620 . 1 1223 231 232 ILE N N 120.350 . 1 1224 232 233 LYS H H 8.569 . 1 1225 232 233 LYS HA H 4.095 . 1 1226 232 233 LYS HB2 H 1.910 . 1 1227 232 233 LYS HG2 H 1.666 . 2 1228 232 233 LYS HG3 H 1.504 . 2 1229 232 233 LYS N N 119.101 . 1 1230 233 234 GLY H H 8.062 . 1 1231 233 234 GLY HA2 H 3.900 . 1 1232 233 234 GLY HA3 H 3.900 . 1 1233 233 234 GLY N N 106.346 . 1 1234 234 235 ILE H H 8.515 . 1 1235 234 235 ILE HB H 2.520 . 1 1236 234 235 ILE HG12 H 1.643 . 2 1237 234 235 ILE HG13 H 2.049 . 2 1238 234 235 ILE HG2 H 1.634 . 1 1239 234 235 ILE HG2 H 1.626 . 1 1240 234 235 ILE HD1 H 0.893 . 1 1241 234 235 ILE CD1 C 15.313 . 1 1242 234 235 ILE N N 125.271 . 1 1243 235 236 GLN H H 8.290 . 1 1244 235 236 GLN HA H 4.381 . 1 1245 235 236 GLN HG2 H 2.859 . 2 1246 235 236 GLN HG3 H 2.574 . 2 1247 235 236 GLN N N 122.912 . 1 1248 236 237 LYS H H 8.029 . 1 1249 236 237 LYS HB2 H 2.017 . 1 1250 236 237 LYS HB3 H 2.017 . 1 1251 236 237 LYS HG2 H 1.595 . 1 1252 236 237 LYS HG3 H 1.595 . 1 1253 236 237 LYS N N 123.743 . 1 1254 237 238 LEU H H 6.878 . 1 1255 237 238 LEU HA H 3.959 . 1 1256 237 238 LEU HB3 H 0.643 . 1 1257 237 238 LEU HG H 1.592 . 1 1258 237 238 LEU HD1 H 0.901 . 1 1259 237 238 LEU HD2 H 0.673 . 1 1260 237 238 LEU CD1 C 25.017 . 1 1261 237 238 LEU CD2 C 22.780 . 1 1262 237 238 LEU N N 116.921 . 1 1263 238 239 TYR H H 7.460 . 1 1264 238 239 TYR HA H 4.626 . 1 1265 238 239 TYR HB2 H 3.328 . 2 1266 238 239 TYR HB3 H 2.683 . 2 1267 238 239 TYR HD1 H 7.367 . 1 1268 238 239 TYR HD2 H 7.367 . 1 1269 238 239 TYR N N 112.149 . 1 1270 239 240 GLY H H 8.440 . 1 1271 239 240 GLY HA2 H 4.341 . 2 1272 239 240 GLY HA3 H 3.820 . 2 1273 239 240 GLY N N 110.882 . 1 1274 240 241 LYS H H 7.854 . 1 1275 240 241 LYS HA H 4.804 . 1 1276 240 241 LYS HG2 H 1.309 . 1 1277 240 241 LYS HG3 H 1.309 . 1 1278 240 241 LYS N N 114.254 . 1 1279 241 242 ARG H H 7.741 . 1 1280 241 242 ARG HB2 H 1.415 . 2 1281 241 242 ARG HB3 H 1.653 . 2 1282 241 242 ARG N N 123.932 . 1 1283 242 243 SER H H 9.158 . 1 1284 242 243 SER N N 135.647 . 1 stop_ save_